Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417767/Gau-28531.inp" -scrdir="/scratch/webmo-13362/417767/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28532. 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 30-Sep-2019 ****************************************** -------------------------------------------- #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; ------------------------------- C7H14 (R,R)-1,2-dimethylpentane ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 C 4 B11 3 A10 2 D9 0 H 12 B12 4 A11 3 D10 0 H 12 B13 4 A12 3 D11 0 H 12 B14 4 A13 3 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 5 D15 0 H 2 B18 1 A17 5 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53891 B2 1.53891 B3 1.53728 B4 1.53831 B5 1.53209 B6 1.11374 B7 1.11416 B8 1.11382 B9 1.11798 B10 1.11798 B11 1.53209 B12 1.11374 B13 1.11416 B14 1.11382 B15 1.11591 B16 1.11604 B17 1.1163 B18 1.1163 B19 1.11591 B20 1.11604 A1 106.12817 A2 105.39782 A3 102.53384 A4 114.35741 A5 111.21366 A6 110.66136 A7 111.48018 A8 108.83599 A9 108.48248 A10 113.02332 A11 111.21366 A12 110.66136 A13 111.48018 A14 112.77428 A15 109.3227 A16 110.49154 A17 111.03019 A18 112.77428 A19 109.3227 D1 13.29173 D2 -34.64985 D3 165.30013 D4 64.95579 D5 -175.49438 D6 -55.41833 D7 -72.18343 D8 80.37679 D9 -158.25981 D10 -178.2219 D11 -58.67207 D12 61.40399 D13 136.00002 D14 -104.09406 D15 133.74686 D16 -106.81368 D17 136.00002 D18 -104.09406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5389 estimate D2E/DX2 ! ! R2 R(1,5) 1.5373 estimate D2E/DX2 ! ! R3 R(1,20) 1.1159 estimate D2E/DX2 ! ! R4 R(1,21) 1.116 estimate D2E/DX2 ! ! R5 R(2,3) 1.5389 estimate D2E/DX2 ! ! R6 R(2,18) 1.1163 estimate D2E/DX2 ! ! R7 R(2,19) 1.1163 estimate D2E/DX2 ! ! R8 R(3,4) 1.5373 estimate D2E/DX2 ! ! R9 R(3,16) 1.1159 estimate D2E/DX2 ! ! R10 R(3,17) 1.116 estimate D2E/DX2 ! ! R11 R(4,5) 1.5383 estimate D2E/DX2 ! ! R12 R(4,11) 1.118 estimate D2E/DX2 ! ! R13 R(4,12) 1.5321 estimate D2E/DX2 ! ! R14 R(5,6) 1.5321 estimate D2E/DX2 ! ! R15 R(5,10) 1.118 estimate D2E/DX2 ! ! R16 R(6,7) 1.1137 estimate D2E/DX2 ! ! R17 R(6,8) 1.1142 estimate D2E/DX2 ! ! R18 R(6,9) 1.1138 estimate D2E/DX2 ! ! R19 R(12,13) 1.1137 estimate D2E/DX2 ! ! R20 R(12,14) 1.1142 estimate D2E/DX2 ! ! R21 R(12,15) 1.1138 estimate D2E/DX2 ! ! A1 A(2,1,5) 105.3978 estimate D2E/DX2 ! ! A2 A(2,1,20) 112.7743 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.3227 estimate D2E/DX2 ! ! A4 A(5,1,20) 112.1831 estimate D2E/DX2 ! ! A5 A(5,1,21) 109.3071 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.8017 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.1282 estimate D2E/DX2 ! ! A8 A(1,2,18) 110.4915 estimate D2E/DX2 ! ! A9 A(1,2,19) 111.0302 estimate D2E/DX2 ! ! A10 A(3,2,18) 111.0302 estimate D2E/DX2 ! ! A11 A(3,2,19) 110.4915 estimate D2E/DX2 ! ! A12 A(18,2,19) 107.7047 estimate D2E/DX2 ! ! A13 A(2,3,4) 105.3978 estimate D2E/DX2 ! ! A14 A(2,3,16) 112.7743 estimate D2E/DX2 ! ! A15 A(2,3,17) 109.3227 estimate D2E/DX2 ! ! A16 A(4,3,16) 112.1831 estimate D2E/DX2 ! ! A17 A(4,3,17) 109.3071 estimate D2E/DX2 ! ! A18 A(16,3,17) 107.8017 estimate D2E/DX2 ! ! A19 A(3,4,5) 102.5338 estimate D2E/DX2 ! ! A20 A(3,4,11) 108.4825 estimate D2E/DX2 ! ! A21 A(3,4,12) 113.0233 estimate D2E/DX2 ! ! A22 A(5,4,11) 108.836 estimate D2E/DX2 ! ! A23 A(5,4,12) 114.3574 estimate D2E/DX2 ! ! A24 A(11,4,12) 109.2878 estimate D2E/DX2 ! ! A25 A(1,5,4) 102.5338 estimate D2E/DX2 ! ! A26 A(1,5,6) 113.0233 estimate D2E/DX2 ! ! A27 A(1,5,10) 108.4825 estimate D2E/DX2 ! ! A28 A(4,5,6) 114.3574 estimate D2E/DX2 ! ! A29 A(4,5,10) 108.836 estimate D2E/DX2 ! ! A30 A(6,5,10) 109.2878 estimate D2E/DX2 ! ! A31 A(5,6,7) 111.2137 estimate D2E/DX2 ! ! A32 A(5,6,8) 110.6614 estimate D2E/DX2 ! ! A33 A(5,6,9) 111.4802 estimate D2E/DX2 ! ! A34 A(7,6,8) 107.6087 estimate D2E/DX2 ! ! A35 A(7,6,9) 107.8267 estimate D2E/DX2 ! ! A36 A(8,6,9) 107.8872 estimate D2E/DX2 ! ! A37 A(4,12,13) 111.2137 estimate D2E/DX2 ! ! A38 A(4,12,14) 110.6614 estimate D2E/DX2 ! ! A39 A(4,12,15) 111.4802 estimate D2E/DX2 ! ! A40 A(13,12,14) 107.6087 estimate D2E/DX2 ! ! A41 A(13,12,15) 107.8267 estimate D2E/DX2 ! ! A42 A(14,12,15) 107.8872 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 13.2917 estimate D2E/DX2 ! ! D2 D(5,1,2,18) 133.7469 estimate D2E/DX2 ! ! D3 D(5,1,2,19) -106.8137 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 136.0 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -103.5449 estimate D2E/DX2 ! ! D6 D(20,1,2,19) 15.8946 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -104.0941 estimate D2E/DX2 ! ! D8 D(21,1,2,18) 16.3611 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 135.8005 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -34.6499 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -158.2598 estimate D2E/DX2 ! ! D12 D(2,1,5,10) 80.3768 estimate D2E/DX2 ! ! D13 D(20,1,5,4) -157.7363 estimate D2E/DX2 ! ! D14 D(20,1,5,6) 78.6537 estimate D2E/DX2 ! ! D15 D(20,1,5,10) -42.7097 estimate D2E/DX2 ! ! D16 D(21,1,5,4) 82.7465 estimate D2E/DX2 ! ! D17 D(21,1,5,6) -40.8635 estimate D2E/DX2 ! ! D18 D(21,1,5,10) -162.2268 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 13.2917 estimate D2E/DX2 ! ! D20 D(1,2,3,16) 136.0 estimate D2E/DX2 ! ! D21 D(1,2,3,17) -104.0941 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -106.8137 estimate D2E/DX2 ! ! D23 D(18,2,3,16) 15.8946 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 135.8005 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 133.7469 estimate D2E/DX2 ! ! D26 D(19,2,3,16) -103.5449 estimate D2E/DX2 ! ! D27 D(19,2,3,17) 16.3611 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -34.6499 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 80.3768 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -158.2598 estimate D2E/DX2 ! ! D31 D(16,3,4,5) -157.7363 estimate D2E/DX2 ! ! D32 D(16,3,4,11) -42.7097 estimate D2E/DX2 ! ! D33 D(16,3,4,12) 78.6537 estimate D2E/DX2 ! ! D34 D(17,3,4,5) 82.7465 estimate D2E/DX2 ! ! D35 D(17,3,4,11) -162.2268 estimate D2E/DX2 ! ! D36 D(17,3,4,12) -40.8635 estimate D2E/DX2 ! ! D37 D(3,4,5,1) 42.586 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 165.3001 estimate D2E/DX2 ! ! D39 D(3,4,5,10) -72.1834 estimate D2E/DX2 ! ! D40 D(11,4,5,1) -72.1834 estimate D2E/DX2 ! ! D41 D(11,4,5,6) 50.5307 estimate D2E/DX2 ! ! D42 D(11,4,5,10) 173.0471 estimate D2E/DX2 ! ! D43 D(12,4,5,1) 165.3001 estimate D2E/DX2 ! ! D44 D(12,4,5,6) -71.9857 estimate D2E/DX2 ! ! D45 D(12,4,5,10) 50.5307 estimate D2E/DX2 ! ! D46 D(3,4,12,13) -178.2219 estimate D2E/DX2 ! ! D47 D(3,4,12,14) -58.6721 estimate D2E/DX2 ! ! D48 D(3,4,12,15) 61.404 estimate D2E/DX2 ! ! D49 D(5,4,12,13) 64.9558 estimate D2E/DX2 ! ! D50 D(5,4,12,14) -175.4944 estimate D2E/DX2 ! ! D51 D(5,4,12,15) -55.4183 estimate D2E/DX2 ! ! D52 D(11,4,12,13) -57.3146 estimate D2E/DX2 ! ! D53 D(11,4,12,14) 62.2353 estimate D2E/DX2 ! ! D54 D(11,4,12,15) -177.6887 estimate D2E/DX2 ! ! D55 D(1,5,6,7) -178.2219 estimate D2E/DX2 ! ! D56 D(1,5,6,8) -58.6721 estimate D2E/DX2 ! ! D57 D(1,5,6,9) 61.404 estimate D2E/DX2 ! ! D58 D(4,5,6,7) 64.9558 estimate D2E/DX2 ! ! D59 D(4,5,6,8) -175.4944 estimate D2E/DX2 ! ! D60 D(4,5,6,9) -55.4183 estimate D2E/DX2 ! ! D61 D(10,5,6,7) -57.3146 estimate D2E/DX2 ! ! D62 D(10,5,6,8) 62.2353 estimate D2E/DX2 ! ! D63 D(10,5,6,9) -177.6887 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= 126 maximum allowed number of steps= 126. 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 1.538912 3 6 0 1.478345 0.000000 1.966402 4 6 0 2.271138 0.340749 0.694159 5 6 0 1.442399 -0.340749 -0.408178 6 6 0 1.786251 0.114677 -1.830025 7 1 0 2.825746 -0.174951 -2.105657 8 1 0 1.098173 -0.354327 -2.570257 9 1 0 1.700798 1.220135 -1.936085 10 1 0 1.580397 -1.447518 -0.331394 11 1 0 2.235710 1.447518 0.540263 12 6 0 3.732542 -0.114677 0.758811 13 1 0 4.286084 0.174951 -0.163205 14 1 0 4.252501 0.354327 1.625435 15 1 0 3.810691 -1.220135 0.870363 16 1 0 1.687714 0.714739 2.797403 17 1 0 1.761853 -1.021470 2.315354 18 1 0 -0.530008 0.901389 1.929694 19 1 0 -0.522631 -0.901389 1.939507 20 1 0 -0.740134 -0.714739 -0.431970 21 1 0 -0.256463 1.021470 -0.369285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538912 0.000000 3 C 2.460131 1.538912 0.000000 4 C 2.399174 2.446995 1.537281 0.000000 5 C 1.537281 2.446995 2.399174 1.538309 0.000000 6 C 2.559850 3.814915 3.810619 2.580258 1.532089 7 H 3.528347 4.615011 4.292757 2.900432 2.196035 8 H 2.817401 4.268115 4.566328 3.537709 2.189352 9 H 2.851292 4.056729 4.094829 2.831394 2.199461 10 H 2.168590 2.844470 2.717644 2.174116 1.117979 11 H 2.717644 2.844470 2.168590 1.117979 2.174116 12 C 3.810619 3.814915 2.559850 1.532089 2.580258 13 H 4.292757 4.615011 3.528347 2.196035 2.900432 14 H 4.566328 4.268115 2.817401 2.189352 3.537709 15 H 4.094829 4.056729 2.851292 2.199461 2.831394 16 H 3.344352 2.223292 1.115907 2.214472 3.383782 17 H 3.083568 2.179539 1.116040 2.177908 2.825431 18 H 2.194796 1.116298 2.201666 3.112440 3.301354 19 H 2.201666 1.116298 2.194796 3.301354 3.112440 20 H 1.115907 2.223292 3.344352 3.383782 2.214472 21 H 1.116040 2.179539 3.083568 2.825431 2.177908 6 7 8 9 10 6 C 0.000000 7 H 1.113736 0.000000 8 H 1.114163 1.797926 0.000000 9 H 1.113817 1.800146 1.801183 0.000000 10 H 2.174563 2.513629 2.537738 3.115430 0.000000 11 H 2.756219 3.159341 3.770407 2.543646 3.093615 12 C 3.246957 3.005177 4.252061 3.629349 2.756219 13 H 3.005177 2.455226 4.029492 3.304424 3.159341 14 H 4.252061 4.029492 5.296773 4.466009 3.770407 15 H 3.629349 3.304424 4.466009 4.275829 2.543646 16 H 4.667212 5.111424 5.504746 4.760410 3.804766 17 H 4.298324 4.625343 4.975414 4.806585 2.686953 18 H 4.485471 5.357578 4.947459 4.474633 3.883773 19 H 4.535713 5.301196 4.823303 4.946182 3.142924 20 H 3.004182 3.975940 2.842805 3.458938 2.435559 21 H 2.669965 3.734491 2.927821 2.514995 3.077563 11 12 13 14 15 11 H 0.000000 12 C 2.174563 0.000000 13 H 2.513629 1.113736 0.000000 14 H 2.537738 1.114163 1.797926 0.000000 15 H 3.115430 1.113817 1.800146 1.801183 0.000000 16 H 2.435559 3.004182 3.975940 2.842805 3.458938 17 H 3.077563 2.669965 3.734491 2.927821 2.514995 18 H 3.142924 4.535713 5.301196 4.823303 4.946182 19 H 3.883773 4.485471 5.357578 4.947459 4.474633 20 H 3.804766 4.667212 5.111424 5.504746 4.760410 21 H 2.686953 4.298324 4.625343 4.975414 4.806585 16 17 18 19 20 16 H 0.000000 17 H 1.803411 0.000000 18 H 2.388733 3.016414 0.000000 19 H 2.869404 2.318307 1.802820 0.000000 20 H 4.285639 3.728514 2.869404 2.388733 0.000000 21 H 3.728514 3.931220 2.318307 3.016414 1.803411 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 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 -0.086888 1.226993 1.029033 2 6 0 -0.000000 0.000000 1.953798 3 6 0 0.086888 -1.226993 1.029033 4 6 0 0.388606 -0.663765 -0.369171 5 6 0 -0.388606 0.663765 -0.369171 6 6 0 -0.000000 1.623478 -1.498432 7 1 0 -0.260343 1.199690 -2.494942 8 1 0 -0.538833 2.592993 -1.393268 9 1 0 1.093081 1.837349 -1.493863 10 1 0 -1.482418 0.441647 -0.433332 11 1 0 1.482418 -0.441647 -0.433332 12 6 0 -0.000000 -1.623478 -1.498432 13 1 0 0.260343 -1.199690 -2.494942 14 1 0 0.538833 -2.592993 -1.393268 15 1 0 -1.093081 -1.837349 -1.493863 16 1 0 0.855647 -1.964572 1.361049 17 1 0 -0.900295 -1.747310 1.012115 18 1 0 0.898704 0.069794 2.612267 19 1 0 -0.898704 -0.069794 2.612267 20 1 0 -0.855647 1.964572 1.361049 21 1 0 0.900295 1.747310 1.012115 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0879853 2.7369072 1.5917938 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.9819285189 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 2.76D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 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) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=59585556. 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) = -275.183890183 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0111 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17996 -10.17975 -10.17482 -10.17420 -10.17420 Alpha occ. eigenvalues -- -10.17362 -10.17360 -0.83674 -0.73483 -0.73274 Alpha occ. eigenvalues -- -0.65525 -0.62783 -0.54801 -0.54502 -0.45929 Alpha occ. eigenvalues -- -0.45074 -0.42471 -0.42331 -0.40706 -0.37870 Alpha occ. eigenvalues -- -0.37343 -0.35590 -0.32642 -0.32187 -0.31394 Alpha occ. eigenvalues -- -0.31047 -0.30364 -0.29544 Alpha virt. eigenvalues -- 0.08102 0.09511 0.10572 0.11905 0.14442 Alpha virt. eigenvalues -- 0.15726 0.16627 0.16663 0.17036 0.17781 Alpha virt. eigenvalues -- 0.19152 0.19605 0.19727 0.21991 0.22217 Alpha virt. eigenvalues -- 0.23790 0.26701 0.26854 0.29639 0.30169 Alpha virt. eigenvalues -- 0.33239 0.51374 0.52245 0.52511 0.53744 Alpha virt. eigenvalues -- 0.55212 0.56157 0.61692 0.63730 0.65816 Alpha virt. eigenvalues -- 0.65859 0.67042 0.69034 0.71624 0.73140 Alpha virt. eigenvalues -- 0.77107 0.79172 0.81283 0.83138 0.83621 Alpha virt. eigenvalues -- 0.85979 0.86635 0.87000 0.87908 0.89158 Alpha virt. eigenvalues -- 0.89873 0.91093 0.91812 0.92557 0.93031 Alpha virt. eigenvalues -- 0.94655 0.95527 0.95682 0.96517 0.99643 Alpha virt. eigenvalues -- 1.05989 1.24148 1.29806 1.33021 1.33438 Alpha virt. eigenvalues -- 1.38604 1.58354 1.58874 1.64707 1.71107 Alpha virt. eigenvalues -- 1.74548 1.76334 1.81812 1.81914 1.86948 Alpha virt. eigenvalues -- 1.88408 1.89655 1.92759 1.97295 1.97687 Alpha virt. eigenvalues -- 1.99100 2.01503 2.03205 2.07935 2.09995 Alpha virt. eigenvalues -- 2.15747 2.16953 2.19347 2.23586 2.24429 Alpha virt. eigenvalues -- 2.29131 2.35892 2.36822 2.38156 2.42822 Alpha virt. eigenvalues -- 2.49325 2.56276 2.56576 2.66464 2.70847 Alpha virt. eigenvalues -- 2.75479 2.78107 2.88047 4.14308 4.23627 Alpha virt. eigenvalues -- 4.24200 4.31128 4.43251 4.64937 4.66895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064833 0.367148 -0.071505 -0.067137 0.388870 -0.043971 2 C 0.367148 5.046592 0.367148 -0.064628 -0.064628 0.005152 3 C -0.071505 0.367148 5.064833 0.388870 -0.067137 0.005742 4 C -0.067137 -0.064628 0.388870 4.914522 0.398815 -0.040862 5 C 0.388870 -0.064628 -0.067137 0.398815 4.914522 0.371217 6 C -0.043971 0.005152 0.005742 -0.040862 0.371217 5.102789 7 H 0.004902 -0.000211 0.000025 -0.004944 -0.028984 0.365812 8 H -0.004409 0.000017 -0.000201 0.004670 -0.029395 0.367257 9 H -0.006227 0.000044 0.000168 -0.006965 -0.032647 0.370409 10 H -0.045789 0.000853 -0.002642 -0.047974 0.370218 -0.043871 11 H -0.002642 0.000853 -0.045789 0.370218 -0.047974 -0.006748 12 C 0.005742 0.005152 -0.043971 0.371217 -0.040862 -0.001373 13 H 0.000025 -0.000211 0.004902 -0.028984 -0.004944 0.001625 14 H -0.000201 0.000017 -0.004409 -0.029395 0.004670 -0.000033 15 H 0.000168 0.000044 -0.006227 -0.032647 -0.006965 -0.000188 16 H 0.004559 -0.031048 0.362501 -0.028028 0.005762 -0.000191 17 H 0.001531 -0.036573 0.370615 -0.040350 -0.003344 -0.000061 18 H -0.032074 0.370928 -0.033482 0.002076 0.003365 -0.000167 19 H -0.033482 0.370928 -0.032074 0.003365 0.002076 -0.000097 20 H 0.362501 -0.031048 0.004559 0.005762 -0.028028 0.000556 21 H 0.370615 -0.036573 0.001531 -0.003344 -0.040350 -0.006805 7 8 9 10 11 12 1 C 0.004902 -0.004409 -0.006227 -0.045789 -0.002642 0.005742 2 C -0.000211 0.000017 0.000044 0.000853 0.000853 0.005152 3 C 0.000025 -0.000201 0.000168 -0.002642 -0.045789 -0.043971 4 C -0.004944 0.004670 -0.006965 -0.047974 0.370218 0.371217 5 C -0.028984 -0.029395 -0.032647 0.370218 -0.047974 -0.040862 6 C 0.365812 0.367257 0.370409 -0.043871 -0.006748 -0.001373 7 H 0.585260 -0.030893 -0.030934 -0.003115 -0.000092 0.001625 8 H -0.030893 0.586657 -0.030703 -0.002534 0.000015 -0.000033 9 H -0.030934 -0.030703 0.583812 0.005323 0.006005 -0.000188 10 H -0.003115 -0.002534 0.005323 0.647288 0.006491 -0.006748 11 H -0.000092 0.000015 0.006005 0.006491 0.647288 -0.043871 12 C 0.001625 -0.000033 -0.000188 -0.006748 -0.043871 5.102789 13 H 0.002936 -0.000089 0.000179 -0.000092 -0.003115 0.365812 14 H -0.000089 0.000002 -0.000012 0.000015 -0.002534 0.367257 15 H 0.000179 -0.000012 0.000042 0.006005 0.005323 0.370409 16 H -0.000000 0.000003 -0.000000 -0.000057 -0.006732 0.000556 17 H -0.000003 0.000005 0.000002 0.002977 0.005946 -0.006805 18 H 0.000003 0.000001 -0.000007 -0.000092 0.000757 -0.000097 19 H 0.000005 -0.000004 0.000000 0.000757 -0.000092 -0.000167 20 H -0.000169 0.002108 -0.000187 -0.006732 -0.000057 -0.000191 21 H 0.000093 -0.000123 0.006129 0.005946 0.002977 -0.000061 13 14 15 16 17 18 1 C 0.000025 -0.000201 0.000168 0.004559 0.001531 -0.032074 2 C -0.000211 0.000017 0.000044 -0.031048 -0.036573 0.370928 3 C 0.004902 -0.004409 -0.006227 0.362501 0.370615 -0.033482 4 C -0.028984 -0.029395 -0.032647 -0.028028 -0.040350 0.002076 5 C -0.004944 0.004670 -0.006965 0.005762 -0.003344 0.003365 6 C 0.001625 -0.000033 -0.000188 -0.000191 -0.000061 -0.000167 7 H 0.002936 -0.000089 0.000179 -0.000000 -0.000003 0.000003 8 H -0.000089 0.000002 -0.000012 0.000003 0.000005 0.000001 9 H 0.000179 -0.000012 0.000042 -0.000000 0.000002 -0.000007 10 H -0.000092 0.000015 0.006005 -0.000057 0.002977 -0.000092 11 H -0.003115 -0.002534 0.005323 -0.006732 0.005946 0.000757 12 C 0.365812 0.367257 0.370409 0.000556 -0.006805 -0.000097 13 H 0.585260 -0.030893 -0.030934 -0.000169 0.000093 0.000005 14 H -0.030893 0.586657 -0.030703 0.002108 -0.000123 -0.000004 15 H -0.030934 -0.030703 0.583812 -0.000187 0.006129 0.000000 16 H -0.000169 0.002108 -0.000187 0.604334 -0.034956 -0.008430 17 H 0.000093 -0.000123 0.006129 -0.034956 0.614913 0.004696 18 H 0.000005 -0.000004 0.000000 -0.008430 0.004696 0.604418 19 H 0.000003 0.000001 -0.000007 0.003230 -0.010558 -0.034641 20 H -0.000000 0.000003 -0.000000 -0.000111 -0.000090 0.003230 21 H -0.000003 0.000005 0.000002 -0.000090 -0.000116 -0.010558 19 20 21 1 C -0.033482 0.362501 0.370615 2 C 0.370928 -0.031048 -0.036573 3 C -0.032074 0.004559 0.001531 4 C 0.003365 0.005762 -0.003344 5 C 0.002076 -0.028028 -0.040350 6 C -0.000097 0.000556 -0.006805 7 H 0.000005 -0.000169 0.000093 8 H -0.000004 0.002108 -0.000123 9 H 0.000000 -0.000187 0.006129 10 H 0.000757 -0.006732 0.005946 11 H -0.000092 -0.000057 0.002977 12 C -0.000167 -0.000191 -0.000061 13 H 0.000003 -0.000000 -0.000003 14 H 0.000001 0.000003 0.000005 15 H -0.000007 -0.000000 0.000002 16 H 0.003230 -0.000111 -0.000090 17 H -0.010558 -0.000090 -0.000116 18 H -0.034641 0.003230 -0.010558 19 H 0.604418 -0.008430 0.004696 20 H -0.008430 0.604334 -0.034956 21 H 0.004696 -0.034956 0.614913 Mulliken charges: 1 1 C -0.263460 2 C -0.269955 3 C -0.263460 4 C -0.064256 5 C -0.064256 6 C -0.446190 7 H 0.138596 8 H 0.137662 9 H 0.135757 10 H 0.113773 11 H 0.113773 12 C -0.446190 13 H 0.138596 14 H 0.137662 15 H 0.135757 16 H 0.126948 17 H 0.126075 18 H 0.130072 19 H 0.130072 20 H 0.126948 21 H 0.126075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010437 2 C -0.009811 3 C -0.010437 4 C 0.049517 5 C 0.049517 6 C -0.034175 12 C -0.034175 Electronic spatial extent (au): = 858.5778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0144 Tot= 0.0144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5784 YY= -47.4056 ZZ= -47.6338 XY= -0.1825 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2942 YY= -0.5330 ZZ= -0.7612 XY= -0.1825 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.0961 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3480 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.0030 XYZ= -0.2382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.7786 YYYY= -510.7966 ZZZZ= -577.0764 XXXY= 14.4629 XXXZ= -0.0000 YYYX= 6.9856 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -100.2170 XXZZ= -111.7067 YYZZ= -187.2432 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 3.3919 N-N= 3.269819285189D+02 E-N=-1.289256324210D+03 KE= 2.721633025374D+02 Symmetry A KE= 1.532681065226D+02 Symmetry B KE= 1.188951960148D+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 -0.011364130 0.000497419 -0.009990631 2 6 -0.017891744 -0.000000000 0.013451047 3 6 0.006440619 -0.000497419 0.013692136 4 6 0.006764382 -0.001086230 0.003103284 5 6 -0.001102089 0.001086230 -0.007360206 6 6 0.003386138 -0.003131344 -0.009399226 7 1 -0.010084601 0.003322341 0.001301700 8 1 0.007311928 0.005204885 0.005978485 9 1 0.000210178 -0.010233020 0.001689831 10 1 0.000576978 0.010054434 -0.000216897 11 1 0.000368637 -0.010054434 -0.000494019 12 6 0.009969923 0.003131344 -0.000641885 13 1 -0.004051840 -0.003322341 0.009326103 14 1 -0.003712029 -0.005204885 -0.008684895 15 1 -0.001564939 0.010233020 -0.000671319 16 1 -0.001523840 -0.009672831 -0.007758398 17 1 -0.000334761 0.010969398 -0.001994461 18 1 0.003816414 -0.012052792 -0.002989571 19 1 0.003932060 0.012052792 -0.002835746 20 1 0.007029745 0.009672831 0.003619048 21 1 0.001822973 -0.010969398 0.000875621 ------------------------------------------------------------------- Cartesian Forces: Max 0.017891744 RMS 0.006980684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012590953 RMS 0.004017488 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00285 0.00341 0.00341 0.00477 0.02038 Eigenvalues --- 0.02071 0.03792 0.03898 0.03937 0.04085 Eigenvalues --- 0.04097 0.04927 0.05178 0.05439 0.05439 Eigenvalues --- 0.05506 0.05530 0.05530 0.05662 0.05984 Eigenvalues --- 0.06313 0.07092 0.07125 0.07206 0.09203 Eigenvalues --- 0.10189 0.11990 0.14515 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18056 Eigenvalues --- 0.20265 0.26241 0.26766 0.27667 0.28662 Eigenvalues --- 0.28688 0.29231 0.29231 0.31770 0.31770 Eigenvalues --- 0.31942 0.31942 0.31969 0.31969 0.31983 Eigenvalues --- 0.31983 0.32163 0.32163 0.32199 0.32199 Eigenvalues --- 0.32208 0.32208 RFO step: Lambda=-7.60039206D-03 EMin= 2.85025298D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01846335 RMS(Int)= 0.00021748 Iteration 2 RMS(Cart)= 0.00026182 RMS(Int)= 0.00011722 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011722 ClnCor: largest displacement from symmetrization is 8.44D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90812 0.00810 0.00000 0.02865 0.02856 2.93668 R2 2.90504 0.00443 0.00000 0.01464 0.01467 2.91971 R3 2.10876 -0.01226 0.00000 -0.03744 -0.03744 2.07132 R4 2.10901 -0.01075 0.00000 -0.03284 -0.03284 2.07617 R5 2.90812 0.00810 0.00000 0.02865 0.02856 2.93668 R6 2.10950 -0.01259 0.00000 -0.03850 -0.03850 2.07100 R7 2.10950 -0.01259 0.00000 -0.03850 -0.03850 2.07100 R8 2.90504 0.00443 0.00000 0.01464 0.01467 2.91971 R9 2.10876 -0.01226 0.00000 -0.03744 -0.03744 2.07132 R10 2.10901 -0.01075 0.00000 -0.03284 -0.03284 2.07617 R11 2.90698 0.00396 0.00000 0.01209 0.01220 2.91919 R12 2.11267 -0.00990 0.00000 -0.03043 -0.03043 2.08225 R13 2.89523 -0.00085 0.00000 -0.00285 -0.00285 2.89238 R14 2.89523 -0.00085 0.00000 -0.00285 -0.00285 2.89238 R15 2.11267 -0.00990 0.00000 -0.03043 -0.03043 2.08225 R16 2.10466 -0.01060 0.00000 -0.03215 -0.03215 2.07251 R17 2.10546 -0.01068 0.00000 -0.03244 -0.03244 2.07303 R18 2.10481 -0.01033 0.00000 -0.03135 -0.03135 2.07346 R19 2.10466 -0.01060 0.00000 -0.03215 -0.03215 2.07251 R20 2.10546 -0.01068 0.00000 -0.03244 -0.03244 2.07303 R21 2.10481 -0.01033 0.00000 -0.03135 -0.03135 2.07346 A1 1.83954 0.00140 0.00000 0.00888 0.00885 1.84839 A2 1.96828 -0.00049 0.00000 0.00449 0.00440 1.97269 A3 1.90804 0.00136 0.00000 0.01547 0.01553 1.92358 A4 1.95796 0.00019 0.00000 0.00537 0.00526 1.96322 A5 1.90777 -0.00133 0.00000 -0.01141 -0.01152 1.89625 A6 1.88150 -0.00108 0.00000 -0.02210 -0.02212 1.85937 A7 1.85229 -0.00282 0.00000 -0.00853 -0.00861 1.84368 A8 1.92844 0.00118 0.00000 0.00750 0.00754 1.93598 A9 1.93784 0.00142 0.00000 0.01085 0.01088 1.94872 A10 1.93784 0.00142 0.00000 0.01085 0.01088 1.94872 A11 1.92844 0.00118 0.00000 0.00750 0.00754 1.93598 A12 1.87980 -0.00226 0.00000 -0.02706 -0.02706 1.85275 A13 1.83954 0.00140 0.00000 0.00888 0.00885 1.84839 A14 1.96828 -0.00049 0.00000 0.00449 0.00440 1.97269 A15 1.90804 0.00136 0.00000 0.01547 0.01553 1.92358 A16 1.95796 0.00019 0.00000 0.00537 0.00526 1.96322 A17 1.90777 -0.00133 0.00000 -0.01141 -0.01152 1.89625 A18 1.88150 -0.00108 0.00000 -0.02210 -0.02212 1.85937 A19 1.78955 0.00055 0.00000 0.00935 0.00905 1.79860 A20 1.89338 0.00013 0.00000 -0.00127 -0.00115 1.89222 A21 1.97263 0.00031 0.00000 0.01692 0.01648 1.98910 A22 1.89955 -0.00156 0.00000 -0.02785 -0.02775 1.87180 A23 1.99591 0.00133 0.00000 0.01907 0.01862 2.01453 A24 1.90743 -0.00079 0.00000 -0.01680 -0.01662 1.89081 A25 1.78955 0.00055 0.00000 0.00935 0.00905 1.79860 A26 1.97263 0.00031 0.00000 0.01692 0.01648 1.98910 A27 1.89338 0.00013 0.00000 -0.00127 -0.00115 1.89222 A28 1.99591 0.00133 0.00000 0.01907 0.01862 2.01453 A29 1.89955 -0.00156 0.00000 -0.02785 -0.02775 1.87180 A30 1.90743 -0.00079 0.00000 -0.01680 -0.01662 1.89081 A31 1.94104 0.00210 0.00000 0.01416 0.01410 1.95515 A32 1.93141 0.00208 0.00000 0.01302 0.01296 1.94436 A33 1.94570 -0.00207 0.00000 -0.01457 -0.01451 1.93118 A34 1.87813 -0.00165 0.00000 -0.00557 -0.00574 1.87239 A35 1.88193 -0.00017 0.00000 -0.00213 -0.00207 1.87986 A36 1.88299 -0.00042 0.00000 -0.00554 -0.00550 1.87749 A37 1.94104 0.00210 0.00000 0.01416 0.01410 1.95515 A38 1.93141 0.00208 0.00000 0.01302 0.01296 1.94436 A39 1.94570 -0.00207 0.00000 -0.01457 -0.01451 1.93118 A40 1.87813 -0.00165 0.00000 -0.00557 -0.00574 1.87239 A41 1.88193 -0.00017 0.00000 -0.00213 -0.00207 1.87986 A42 1.88299 -0.00042 0.00000 -0.00554 -0.00550 1.87749 D1 0.23198 -0.00037 0.00000 -0.00980 -0.00977 0.22222 D2 2.33432 0.00028 0.00000 0.00227 0.00230 2.33662 D3 -1.86425 -0.00086 0.00000 -0.01968 -0.01964 -1.88389 D4 2.37365 0.00051 0.00000 0.00554 0.00556 2.37920 D5 -1.80720 0.00117 0.00000 0.01761 0.01762 -1.78958 D6 0.27741 0.00003 0.00000 -0.00435 -0.00432 0.27309 D7 -1.81678 -0.00024 0.00000 -0.00885 -0.00889 -1.82567 D8 0.28555 0.00041 0.00000 0.00323 0.00318 0.28873 D9 2.37017 -0.00073 0.00000 -0.01873 -0.01876 2.35140 D10 -0.60475 0.00072 0.00000 0.02433 0.02435 -0.58040 D11 -2.76215 -0.00143 0.00000 -0.01434 -0.01435 -2.77651 D12 1.40284 -0.00072 0.00000 -0.00317 -0.00315 1.39969 D13 -2.75302 0.00028 0.00000 0.00968 0.00969 -2.74333 D14 1.37277 -0.00187 0.00000 -0.02899 -0.02901 1.34375 D15 -0.74542 -0.00116 0.00000 -0.01782 -0.01782 -0.76324 D16 1.44420 0.00241 0.00000 0.04156 0.04153 1.48572 D17 -0.71320 0.00025 0.00000 0.00289 0.00282 -0.71038 D18 -2.83139 0.00097 0.00000 0.01405 0.01402 -2.81737 D19 0.23198 -0.00037 0.00000 -0.00980 -0.00977 0.22222 D20 2.37365 0.00051 0.00000 0.00554 0.00556 2.37920 D21 -1.81678 -0.00024 0.00000 -0.00885 -0.00889 -1.82567 D22 -1.86425 -0.00086 0.00000 -0.01968 -0.01964 -1.88389 D23 0.27741 0.00003 0.00000 -0.00435 -0.00432 0.27309 D24 2.37017 -0.00073 0.00000 -0.01873 -0.01876 2.35140 D25 2.33432 0.00028 0.00000 0.00227 0.00230 2.33662 D26 -1.80720 0.00117 0.00000 0.01761 0.01762 -1.78958 D27 0.28555 0.00041 0.00000 0.00323 0.00318 0.28873 D28 -0.60475 0.00072 0.00000 0.02433 0.02435 -0.58040 D29 1.40284 -0.00072 0.00000 -0.00317 -0.00315 1.39969 D30 -2.76215 -0.00143 0.00000 -0.01434 -0.01435 -2.77651 D31 -2.75302 0.00028 0.00000 0.00968 0.00969 -2.74333 D32 -0.74542 -0.00116 0.00000 -0.01782 -0.01782 -0.76324 D33 1.37277 -0.00187 0.00000 -0.02899 -0.02901 1.34375 D34 1.44420 0.00241 0.00000 0.04156 0.04153 1.48572 D35 -2.83139 0.00097 0.00000 0.01405 0.01402 -2.81737 D36 -0.71320 0.00025 0.00000 0.00289 0.00282 -0.71038 D37 0.74327 -0.00115 0.00000 -0.03068 -0.03075 0.71252 D38 2.88503 0.00034 0.00000 0.00709 0.00711 2.89214 D39 -1.25984 -0.00094 0.00000 -0.02252 -0.02258 -1.28241 D40 -1.25984 -0.00094 0.00000 -0.02252 -0.02258 -1.28241 D41 0.88193 0.00056 0.00000 0.01525 0.01528 0.89721 D42 3.02024 -0.00073 0.00000 -0.01435 -0.01440 3.00584 D43 2.88503 0.00034 0.00000 0.00709 0.00711 2.89214 D44 -1.25639 0.00184 0.00000 0.04486 0.04497 -1.21142 D45 0.88193 0.00056 0.00000 0.01525 0.01528 0.89721 D46 -3.11056 0.00033 0.00000 0.00225 0.00236 -3.10820 D47 -1.02402 0.00101 0.00000 0.01310 0.01333 -1.01069 D48 1.07170 0.00051 0.00000 0.00520 0.00537 1.07707 D49 1.13369 -0.00155 0.00000 -0.03562 -0.03583 1.09786 D50 -3.06295 -0.00087 0.00000 -0.02477 -0.02486 -3.08782 D51 -0.96723 -0.00137 0.00000 -0.03267 -0.03282 -1.00005 D52 -1.00033 0.00014 0.00000 -0.00000 -0.00009 -1.00041 D53 1.08621 0.00082 0.00000 0.01085 0.01088 1.09709 D54 -3.10125 0.00033 0.00000 0.00294 0.00292 -3.09833 D55 -3.11056 0.00033 0.00000 0.00225 0.00236 -3.10820 D56 -1.02402 0.00101 0.00000 0.01310 0.01333 -1.01069 D57 1.07170 0.00051 0.00000 0.00520 0.00537 1.07707 D58 1.13369 -0.00155 0.00000 -0.03562 -0.03583 1.09786 D59 -3.06295 -0.00087 0.00000 -0.02477 -0.02486 -3.08782 D60 -0.96723 -0.00137 0.00000 -0.03267 -0.03282 -1.00005 D61 -1.00033 0.00014 0.00000 -0.00000 -0.00009 -1.00041 D62 1.08621 0.00082 0.00000 0.01085 0.01088 1.09709 D63 -3.10125 0.00033 0.00000 0.00294 0.00292 -3.09833 Item Value Threshold Converged? Maximum Force 0.012591 0.000450 NO RMS Force 0.004017 0.000300 NO Maximum Displacement 0.059938 0.001800 NO RMS Displacement 0.018418 0.001200 NO Predicted change in Energy=-3.994245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012343 0.002387 -0.000787 2 6 0 -0.019032 -0.000000 1.553220 3 6 0 1.475672 -0.002387 1.978479 4 6 0 2.279918 0.326132 0.700815 5 6 0 1.438444 -0.326132 -0.418462 6 6 0 1.789161 0.109848 -1.843101 7 1 0 2.813851 -0.168305 -2.117769 8 1 0 1.118256 -0.350103 -2.579130 9 1 0 1.699385 1.198375 -1.947776 10 1 0 1.583942 -1.415800 -0.343705 11 1 0 2.248522 1.415800 0.540277 12 6 0 3.745912 -0.109848 0.759648 13 1 0 4.294415 0.168305 -0.148415 14 1 0 4.266605 0.350103 1.608606 15 1 0 3.821529 -1.198375 0.874967 16 1 0 1.689224 0.692804 2.798556 17 1 0 1.768489 -1.000967 2.330836 18 1 0 -0.549157 0.876108 1.943669 19 1 0 -0.541375 -0.876108 1.954020 20 1 0 -0.740823 -0.692804 -0.433741 21 1 0 -0.269492 1.000967 -0.379960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554024 0.000000 3 C 2.476228 1.554024 0.000000 4 C 2.418991 2.473485 1.545044 0.000000 5 C 1.545044 2.473485 2.418991 1.544768 0.000000 6 C 2.578970 3.849237 3.836059 2.599833 1.530581 7 H 3.535269 4.640012 4.312481 2.911008 2.191871 8 H 2.837315 4.300269 4.584807 3.544685 2.184395 9 H 2.855025 4.079955 4.111855 2.848309 2.175090 10 H 2.162632 2.858731 2.720661 2.147029 1.101878 11 H 2.720661 2.858731 2.162632 1.101878 2.147029 12 C 3.836059 3.849237 2.578970 1.530581 2.599833 13 H 4.312481 4.640012 3.535269 2.191871 2.911008 14 H 4.584807 4.300269 2.837315 2.184395 3.544685 15 H 4.111855 4.079955 2.855025 2.175090 2.848309 16 H 3.347884 2.224630 1.096094 2.209951 3.383833 17 H 3.100734 2.191312 1.098662 2.163265 2.850082 18 H 2.198287 1.095924 2.207465 3.138603 3.312944 19 H 2.207465 1.095924 2.198287 3.312944 3.138603 20 H 1.096094 2.224630 3.347884 3.383833 2.209951 21 H 1.098662 2.191312 3.100734 2.850082 2.163265 6 7 8 9 10 6 C 0.000000 7 H 1.096723 0.000000 8 H 1.096999 1.766620 0.000000 9 H 1.097227 1.771651 1.770340 0.000000 10 H 2.148932 2.493236 2.519861 3.069248 0.000000 11 H 2.756269 3.145504 3.758539 2.557193 3.039910 12 C 3.263656 3.025175 4.255554 3.637289 2.756269 13 H 3.025175 2.486711 4.033003 3.321585 3.145504 14 H 4.255554 4.033003 5.285785 4.467442 3.758539 15 H 3.637289 3.321585 4.467442 4.267996 2.557193 16 H 4.679189 5.116302 5.507556 4.773193 3.785644 17 H 4.319269 4.645018 4.995417 4.811279 2.712806 18 H 4.516028 5.375491 4.973889 4.505901 3.877504 19 H 4.563074 5.323344 4.855977 4.954645 3.176127 20 H 3.005222 3.968218 2.859425 3.438528 2.436259 21 H 2.678232 3.727490 2.930458 2.524578 3.045865 11 12 13 14 15 11 H 0.000000 12 C 2.148932 0.000000 13 H 2.493236 1.096723 0.000000 14 H 2.519861 1.096999 1.766620 0.000000 15 H 3.069248 1.097227 1.771651 1.770340 0.000000 16 H 2.436259 3.005222 3.968218 2.859425 3.438528 17 H 3.045865 2.678232 3.727490 2.930458 2.524578 18 H 3.176127 4.563074 5.323344 4.855977 4.954645 19 H 3.877504 4.516028 5.375491 4.973889 4.505901 20 H 3.785644 4.679189 5.116302 5.507556 4.773193 21 H 2.712806 4.319269 4.645018 4.995417 4.811279 16 17 18 19 20 16 H 0.000000 17 H 1.758950 0.000000 18 H 2.403078 3.007456 0.000000 19 H 2.854873 2.343726 1.752264 0.000000 20 H 4.274668 3.746264 2.854873 2.403078 0.000000 21 H 3.746264 3.938212 2.343726 3.007456 1.758950 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 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 -0.080963 1.235464 1.036981 2 6 0 0.000000 -0.000000 1.976163 3 6 0 0.080963 -1.235464 1.036981 4 6 0 0.372523 -0.676611 -0.373635 5 6 0 -0.372523 0.676611 -0.373635 6 6 0 0.000000 1.631828 -1.510062 7 1 0 -0.250850 1.217788 -2.494159 8 1 0 -0.525650 2.590091 -1.416098 9 1 0 1.076794 1.842406 -1.501205 10 1 0 -1.449812 0.456407 -0.445010 11 1 0 1.449812 -0.456407 -0.445010 12 6 0 -0.000000 -1.631828 -1.510062 13 1 0 0.250850 -1.217788 -2.494159 14 1 0 0.525650 -2.590091 -1.416098 15 1 0 -1.076794 -1.842406 -1.501205 16 1 0 0.827341 -1.970711 1.359089 17 1 0 -0.884548 -1.759248 1.014669 18 1 0 0.873685 0.065437 2.634526 19 1 0 -0.873685 -0.065437 2.634526 20 1 0 -0.827341 1.970711 1.359089 21 1 0 0.884548 1.759248 1.014669 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0700049 2.7076883 1.5693401 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.4272442066 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 2.94D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/417767/Gau-28532.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.000000 -0.000000 0.002031 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (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=59585556. 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) = -275.187572947 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0103 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 0.000847625 0.000594373 -0.000472544 2 6 -0.000024411 -0.000000000 0.000018353 3 6 0.000689405 -0.000594373 -0.000682998 4 6 0.000326191 0.001122669 0.000471418 5 6 -0.000362252 -0.001122669 -0.000444307 6 6 0.000075291 -0.000005169 0.000438849 7 1 -0.000105668 0.000030475 0.000544552 8 1 -0.000109161 -0.000059506 0.000387307 9 1 -0.000118889 0.000539293 -0.000297000 10 1 -0.000211127 -0.000523224 0.000190037 11 1 -0.000241206 0.000523224 0.000150028 12 6 -0.000400662 0.000005169 -0.000194235 13 1 -0.000552473 -0.000030475 -0.000049760 14 1 -0.000402387 0.000059506 -0.000002724 15 1 0.000252285 -0.000539293 0.000196713 16 1 -0.000086798 0.000151057 -0.000336624 17 1 -0.000400658 -0.000096709 0.000209419 18 1 0.000502711 0.000045960 -0.000203770 19 1 0.000335397 -0.000045960 -0.000426321 20 1 0.000299264 -0.000151057 0.000176892 21 1 -0.000312474 0.000096709 0.000326715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122669 RMS 0.000396745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999576 RMS 0.000291686 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-03 DEPred=-3.99D-03 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5737D-01 Trust test= 9.22D-01 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00341 0.00341 0.00462 0.01983 Eigenvalues --- 0.02021 0.03731 0.03793 0.03951 0.03984 Eigenvalues --- 0.04135 0.04886 0.05200 0.05379 0.05385 Eigenvalues --- 0.05498 0.05502 0.05523 0.05625 0.06139 Eigenvalues --- 0.06307 0.07186 0.07217 0.07288 0.09306 Eigenvalues --- 0.10305 0.12265 0.14862 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16205 0.18413 Eigenvalues --- 0.20396 0.26371 0.26788 0.27668 0.28662 Eigenvalues --- 0.28941 0.29045 0.29231 0.31143 0.31770 Eigenvalues --- 0.31875 0.31942 0.31967 0.31969 0.31983 Eigenvalues --- 0.31987 0.32107 0.32163 0.32188 0.32199 Eigenvalues --- 0.32208 0.32587 RFO step: Lambda=-8.06021819D-05 EMin= 2.83021918D-03 Quartic linear search produced a step of -0.03781. Iteration 1 RMS(Cart)= 0.00873367 RMS(Int)= 0.00004725 Iteration 2 RMS(Cart)= 0.00005136 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 ClnCor: largest displacement from symmetrization is 8.88D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93668 -0.00059 -0.00108 -0.00023 -0.00130 2.93538 R2 2.91971 -0.00100 -0.00055 -0.00274 -0.00329 2.91642 R3 2.07132 -0.00017 0.00142 -0.00244 -0.00102 2.07030 R4 2.07617 0.00005 0.00124 -0.00153 -0.00029 2.07588 R5 2.93668 -0.00059 -0.00108 -0.00023 -0.00130 2.93538 R6 2.07100 -0.00028 0.00146 -0.00281 -0.00136 2.06964 R7 2.07100 -0.00028 0.00146 -0.00281 -0.00136 2.06964 R8 2.91971 -0.00100 -0.00055 -0.00274 -0.00329 2.91642 R9 2.07132 -0.00017 0.00142 -0.00244 -0.00102 2.07030 R10 2.07617 0.00005 0.00124 -0.00153 -0.00029 2.07588 R11 2.91919 -0.00004 -0.00046 0.00018 -0.00030 2.91889 R12 2.08225 0.00050 0.00115 -0.00004 0.00111 2.08336 R13 2.89238 -0.00091 0.00011 -0.00315 -0.00305 2.88933 R14 2.89238 -0.00091 0.00011 -0.00315 -0.00305 2.88933 R15 2.08225 0.00050 0.00115 -0.00004 0.00111 2.08336 R16 2.07251 -0.00024 0.00122 -0.00237 -0.00115 2.07135 R17 2.07303 -0.00017 0.00123 -0.00216 -0.00094 2.07209 R18 2.07346 0.00057 0.00119 0.00011 0.00129 2.07475 R19 2.07251 -0.00024 0.00122 -0.00237 -0.00115 2.07135 R20 2.07303 -0.00017 0.00123 -0.00216 -0.00094 2.07209 R21 2.07346 0.00057 0.00119 0.00011 0.00129 2.07475 A1 1.84839 -0.00026 -0.00033 -0.00234 -0.00269 1.84570 A2 1.97269 0.00010 -0.00017 -0.00146 -0.00162 1.97106 A3 1.92358 -0.00019 -0.00059 0.00028 -0.00031 1.92327 A4 1.96322 -0.00006 -0.00020 -0.00214 -0.00234 1.96088 A5 1.89625 0.00039 0.00044 0.00526 0.00570 1.90195 A6 1.85937 0.00004 0.00084 0.00074 0.00158 1.86095 A7 1.84368 0.00032 0.00033 -0.00004 0.00028 1.84396 A8 1.93598 -0.00012 -0.00029 0.00026 -0.00002 1.93596 A9 1.94872 -0.00020 -0.00041 -0.00160 -0.00201 1.94671 A10 1.94872 -0.00020 -0.00041 -0.00160 -0.00201 1.94671 A11 1.93598 -0.00012 -0.00029 0.00026 -0.00002 1.93596 A12 1.85275 0.00030 0.00102 0.00261 0.00363 1.85638 A13 1.84839 -0.00026 -0.00033 -0.00234 -0.00269 1.84570 A14 1.97269 0.00010 -0.00017 -0.00146 -0.00162 1.97106 A15 1.92358 -0.00019 -0.00059 0.00028 -0.00031 1.92327 A16 1.96322 -0.00006 -0.00020 -0.00214 -0.00234 1.96088 A17 1.89625 0.00039 0.00044 0.00526 0.00570 1.90195 A18 1.85937 0.00004 0.00084 0.00074 0.00158 1.86095 A19 1.79860 -0.00001 -0.00034 -0.00237 -0.00273 1.79588 A20 1.89222 0.00005 0.00004 0.00050 0.00054 1.89277 A21 1.98910 -0.00008 -0.00062 -0.00005 -0.00066 1.98844 A22 1.87180 0.00011 0.00105 0.00085 0.00190 1.87370 A23 2.01453 -0.00022 -0.00070 -0.00179 -0.00247 2.01207 A24 1.89081 0.00017 0.00063 0.00281 0.00343 1.89424 A25 1.79860 -0.00001 -0.00034 -0.00237 -0.00273 1.79588 A26 1.98910 -0.00008 -0.00062 -0.00005 -0.00066 1.98844 A27 1.89222 0.00005 0.00004 0.00050 0.00054 1.89277 A28 2.01453 -0.00022 -0.00070 -0.00179 -0.00247 2.01207 A29 1.87180 0.00011 0.00105 0.00085 0.00190 1.87370 A30 1.89081 0.00017 0.00063 0.00281 0.00343 1.89424 A31 1.95515 -0.00063 -0.00053 -0.00315 -0.00369 1.95146 A32 1.94436 -0.00047 -0.00049 -0.00236 -0.00285 1.94152 A33 1.93118 0.00050 0.00055 0.00259 0.00314 1.93433 A34 1.87239 0.00052 0.00022 0.00223 0.00245 1.87483 A35 1.87986 0.00010 0.00008 0.00090 0.00098 1.88084 A36 1.87749 0.00001 0.00021 -0.00002 0.00019 1.87768 A37 1.95515 -0.00063 -0.00053 -0.00315 -0.00369 1.95146 A38 1.94436 -0.00047 -0.00049 -0.00236 -0.00285 1.94152 A39 1.93118 0.00050 0.00055 0.00259 0.00314 1.93433 A40 1.87239 0.00052 0.00022 0.00223 0.00245 1.87483 A41 1.87986 0.00010 0.00008 0.00090 0.00098 1.88084 A42 1.87749 0.00001 0.00021 -0.00002 0.00019 1.87768 D1 0.22222 0.00010 0.00037 0.00351 0.00388 0.22610 D2 2.33662 -0.00001 -0.00009 0.00170 0.00161 2.33823 D3 -1.88389 0.00016 0.00074 0.00412 0.00486 -1.87904 D4 2.37920 -0.00009 -0.00021 -0.00172 -0.00193 2.37728 D5 -1.78958 -0.00021 -0.00067 -0.00353 -0.00419 -1.79377 D6 0.27309 -0.00004 0.00016 -0.00111 -0.00095 0.27215 D7 -1.82567 -0.00012 0.00034 -0.00153 -0.00120 -1.82687 D8 0.28873 -0.00023 -0.00012 -0.00335 -0.00346 0.28527 D9 2.35140 -0.00006 0.00071 -0.00093 -0.00022 2.35119 D10 -0.58040 -0.00012 -0.00092 -0.00878 -0.00968 -0.59008 D11 -2.77651 0.00021 0.00054 -0.00481 -0.00426 -2.78077 D12 1.39969 0.00002 0.00012 -0.00872 -0.00859 1.39110 D13 -2.74333 -0.00003 -0.00037 -0.00401 -0.00437 -2.74770 D14 1.34375 0.00030 0.00110 -0.00005 0.00105 1.34480 D15 -0.76324 0.00011 0.00067 -0.00395 -0.00328 -0.76652 D16 1.48572 -0.00029 -0.00157 -0.00704 -0.00860 1.47712 D17 -0.71038 0.00004 -0.00011 -0.00308 -0.00318 -0.71356 D18 -2.81737 -0.00015 -0.00053 -0.00698 -0.00751 -2.82488 D19 0.22222 0.00010 0.00037 0.00351 0.00388 0.22610 D20 2.37920 -0.00009 -0.00021 -0.00172 -0.00193 2.37728 D21 -1.82567 -0.00012 0.00034 -0.00153 -0.00120 -1.82687 D22 -1.88389 0.00016 0.00074 0.00412 0.00486 -1.87904 D23 0.27309 -0.00004 0.00016 -0.00111 -0.00095 0.27215 D24 2.35140 -0.00006 0.00071 -0.00093 -0.00022 2.35119 D25 2.33662 -0.00001 -0.00009 0.00170 0.00161 2.33823 D26 -1.78958 -0.00021 -0.00067 -0.00353 -0.00419 -1.79377 D27 0.28873 -0.00023 -0.00012 -0.00335 -0.00346 0.28527 D28 -0.58040 -0.00012 -0.00092 -0.00878 -0.00968 -0.59008 D29 1.39969 0.00002 0.00012 -0.00872 -0.00859 1.39110 D30 -2.77651 0.00021 0.00054 -0.00481 -0.00426 -2.78077 D31 -2.74333 -0.00003 -0.00037 -0.00401 -0.00437 -2.74770 D32 -0.76324 0.00011 0.00067 -0.00395 -0.00328 -0.76652 D33 1.34375 0.00030 0.00110 -0.00005 0.00105 1.34480 D34 1.48572 -0.00029 -0.00157 -0.00704 -0.00860 1.47712 D35 -2.81737 -0.00015 -0.00053 -0.00698 -0.00751 -2.82488 D36 -0.71038 0.00004 -0.00011 -0.00308 -0.00318 -0.71356 D37 0.71252 0.00035 0.00116 0.01155 0.01271 0.72523 D38 2.89214 0.00011 -0.00027 0.00863 0.00836 2.90050 D39 -1.28241 0.00026 0.00085 0.01171 0.01257 -1.26985 D40 -1.28241 0.00026 0.00085 0.01171 0.01257 -1.26985 D41 0.89721 0.00001 -0.00058 0.00879 0.00822 0.90543 D42 3.00584 0.00016 0.00054 0.01187 0.01243 3.01826 D43 2.89214 0.00011 -0.00027 0.00863 0.00836 2.90050 D44 -1.21142 -0.00014 -0.00170 0.00571 0.00402 -1.20740 D45 0.89721 0.00001 -0.00058 0.00879 0.00822 0.90543 D46 -3.10820 -0.00013 -0.00009 -0.01857 -0.01867 -3.12687 D47 -1.01069 -0.00022 -0.00050 -0.01953 -0.02005 -1.03074 D48 1.07707 -0.00019 -0.00020 -0.01938 -0.01959 1.05748 D49 1.09786 0.00011 0.00135 -0.01396 -0.01259 1.08527 D50 -3.08782 0.00002 0.00094 -0.01492 -0.01396 -3.10178 D51 -1.00005 0.00006 0.00124 -0.01476 -0.01351 -1.01356 D52 -1.00041 -0.00000 0.00000 -0.01596 -0.01596 -1.01637 D53 1.09709 -0.00010 -0.00041 -0.01692 -0.01733 1.07976 D54 -3.09833 -0.00006 -0.00011 -0.01677 -0.01688 -3.11521 D55 -3.10820 -0.00013 -0.00009 -0.01857 -0.01867 -3.12687 D56 -1.01069 -0.00022 -0.00050 -0.01953 -0.02005 -1.03074 D57 1.07707 -0.00019 -0.00020 -0.01938 -0.01959 1.05748 D58 1.09786 0.00011 0.00135 -0.01396 -0.01259 1.08527 D59 -3.08782 0.00002 0.00094 -0.01492 -0.01396 -3.10178 D60 -1.00005 0.00006 0.00124 -0.01476 -0.01351 -1.01356 D61 -1.00041 -0.00000 0.00000 -0.01596 -0.01596 -1.01637 D62 1.09709 -0.00010 -0.00041 -0.01692 -0.01733 1.07976 D63 -3.09833 -0.00006 -0.00011 -0.01677 -0.01688 -3.11521 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.028803 0.001800 NO RMS Displacement 0.008738 0.001200 NO Predicted change in Energy=-4.658457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010367 0.010200 -0.001702 2 6 0 -0.016860 -0.000000 1.551588 3 6 0 1.477100 -0.010200 1.976834 4 6 0 2.278010 0.327224 0.701503 5 6 0 1.437253 -0.327224 -0.416820 6 6 0 1.791704 0.107012 -1.839335 7 1 0 2.821059 -0.162243 -2.102760 8 1 0 1.130246 -0.365345 -2.575318 9 1 0 1.690567 1.194414 -1.952202 10 1 0 1.577496 -1.417905 -0.338191 11 1 0 2.241433 1.417905 0.544937 12 6 0 3.743001 -0.107012 0.756159 13 1 0 4.282000 0.162243 -0.159507 14 1 0 4.266273 0.365345 1.596030 15 1 0 3.823331 -1.194414 0.884668 16 1 0 1.691726 0.681587 2.798785 17 1 0 1.765397 -1.011312 2.325227 18 1 0 -0.541274 0.876753 1.946266 19 1 0 -0.541680 -0.876753 1.945726 20 1 0 -0.740348 -0.681587 -0.436208 21 1 0 -0.264963 1.011312 -0.375431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553336 0.000000 3 C 2.475394 1.553336 0.000000 4 C 2.414885 2.469038 1.543302 0.000000 5 C 1.543302 2.469038 2.414885 1.544611 0.000000 6 C 2.575603 3.844569 3.830909 2.596314 1.528969 7 H 3.530036 4.629726 4.297956 2.897995 2.187357 8 H 2.839988 4.298916 4.579140 3.540420 2.180555 9 H 2.846048 4.076576 4.115092 2.852939 2.176453 10 H 2.161948 2.850208 2.711282 2.148758 1.102468 11 H 2.711282 2.850208 2.161948 1.102468 2.148758 12 C 3.830909 3.844569 2.575603 1.528969 2.596314 13 H 4.297956 4.629726 3.530036 2.187357 2.897995 14 H 4.579140 4.298916 2.839988 2.180555 3.540420 15 H 4.115092 4.076576 2.846048 2.176453 2.852939 16 H 3.345237 2.222460 1.095554 2.206331 3.379730 17 H 3.100229 2.190367 1.098507 2.165855 2.845079 18 H 2.197124 1.095207 2.204870 3.130460 3.308823 19 H 2.204870 1.095207 2.197124 3.308823 3.130460 20 H 1.095554 2.222460 3.345237 3.379730 2.206331 21 H 1.098507 2.190367 3.100229 2.845079 2.165855 6 7 8 9 10 6 C 0.000000 7 H 1.096112 0.000000 8 H 1.096503 1.767317 0.000000 9 H 1.097912 1.772342 1.770615 0.000000 10 H 2.150509 2.497366 2.512500 3.072788 0.000000 11 H 2.757799 3.137377 3.761743 2.566926 3.043443 12 C 3.254221 3.004404 4.241693 3.638875 2.757799 13 H 3.004404 2.452727 4.006001 3.315819 3.137377 14 H 4.241693 4.006001 5.269604 4.462238 3.761743 15 H 3.638875 3.315819 4.462238 4.278202 2.566926 16 H 4.674644 5.100254 5.503846 4.778585 3.776445 17 H 4.312182 4.630595 4.983576 4.813234 2.700818 18 H 4.512878 5.364644 4.978103 4.503341 3.869546 19 H 4.554027 5.311194 4.847341 4.946362 3.162282 20 H 3.000323 3.966198 2.859182 3.424465 2.433962 21 H 2.681539 3.726181 2.946404 2.518696 3.049120 11 12 13 14 15 11 H 0.000000 12 C 2.150509 0.000000 13 H 2.497366 1.096112 0.000000 14 H 2.512500 1.096503 1.767317 0.000000 15 H 3.072788 1.097912 1.772342 1.770615 0.000000 16 H 2.433962 3.000323 3.966198 2.859182 3.424465 17 H 3.049120 2.681539 3.726181 2.946404 2.518696 18 H 3.162282 4.554027 5.311194 4.847341 4.946362 19 H 3.869546 4.512878 5.364644 4.978103 4.503341 20 H 3.776445 4.674644 5.100254 5.503846 4.778585 21 H 2.700818 4.312182 4.630595 4.983576 4.813234 16 17 18 19 20 16 H 0.000000 17 H 1.759429 0.000000 18 H 2.398160 3.004851 0.000000 19 H 2.853811 2.341950 1.753506 0.000000 20 H 4.270646 3.743394 2.853811 2.398160 0.000000 21 H 3.743394 3.937882 2.341950 3.004851 1.759429 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 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 -0.071220 1.235646 1.035087 2 6 0 -0.000000 0.000000 1.973681 3 6 0 0.071220 -1.235646 1.035087 4 6 0 0.372524 -0.676522 -0.371461 5 6 0 -0.372524 0.676522 -0.371461 6 6 0 0.000000 1.627110 -1.509596 7 1 0 -0.241839 1.202282 -2.490666 8 1 0 -0.536165 2.579672 -1.423155 9 1 0 1.075117 1.849291 -1.496581 10 1 0 -1.451167 0.457984 -0.436308 11 1 0 1.451167 -0.457984 -0.436308 12 6 0 -0.000000 -1.627110 -1.509596 13 1 0 0.241839 -1.202282 -2.490666 14 1 0 0.536165 -2.579672 -1.423155 15 1 0 -1.075117 -1.849291 -1.496581 16 1 0 0.813201 -1.974413 1.357462 17 1 0 -0.898016 -1.752226 1.014006 18 1 0 0.874877 0.057325 2.630021 19 1 0 -0.874877 -0.057325 2.630021 20 1 0 -0.813201 1.974413 1.357462 21 1 0 0.898016 1.752226 1.014006 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0799015 2.7128186 1.5739321 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.7502573220 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 2.91D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/417767/Gau-28532.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000991 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (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=59585556. 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) = -275.187615705 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0103 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 0.000211960 -0.000192377 -0.000021165 2 6 -0.000107976 -0.000000000 0.000081177 3 6 0.000079212 0.000192377 -0.000197739 4 6 0.000269992 -0.000445896 0.000353142 5 6 -0.000264243 0.000445896 -0.000357464 6 6 0.000033730 -0.000076222 0.000034857 7 1 0.000150347 -0.000004265 -0.000038532 8 1 -0.000094427 -0.000053056 -0.000139748 9 1 -0.000035738 0.000055328 -0.000003655 10 1 -0.000077870 -0.000028558 0.000054209 11 1 -0.000073707 0.000028558 0.000059746 12 6 -0.000024116 0.000076222 -0.000042085 13 1 0.000078780 0.000004265 -0.000133726 14 1 0.000108018 0.000053056 0.000129531 15 1 -0.000006416 -0.000055328 0.000035346 16 1 -0.000038302 0.000154189 0.000202484 17 1 0.000003168 -0.000055669 -0.000031638 18 1 -0.000000933 0.000178355 0.000038867 19 1 -0.000037597 -0.000178355 -0.000009901 20 1 -0.000205155 -0.000154189 -0.000019453 21 1 0.000031273 0.000055669 0.000005746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445896 RMS 0.000145767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378139 RMS 0.000072554 Search for a local minimum. Step number 3 out of a maximum of 126 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 DE= -4.28D-05 DEPred=-4.66D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 8.4853D-01 2.5332D-01 Trust test= 9.18D-01 RLast= 8.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00284 0.00312 0.00341 0.00488 0.01951 Eigenvalues --- 0.02028 0.03756 0.03819 0.04012 0.04118 Eigenvalues --- 0.04394 0.04878 0.05201 0.05406 0.05433 Eigenvalues --- 0.05478 0.05499 0.05524 0.05632 0.06128 Eigenvalues --- 0.06323 0.07170 0.07181 0.07191 0.09278 Eigenvalues --- 0.10255 0.12301 0.14799 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16307 0.18369 Eigenvalues --- 0.20464 0.26230 0.26779 0.27221 0.28662 Eigenvalues --- 0.28937 0.29231 0.30106 0.31631 0.31770 Eigenvalues --- 0.31854 0.31942 0.31957 0.31969 0.31983 Eigenvalues --- 0.32076 0.32145 0.32163 0.32188 0.32199 Eigenvalues --- 0.32208 0.33039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.66435732D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10295 -0.10295 Iteration 1 RMS(Cart)= 0.00226143 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 ClnCor: largest displacement from symmetrization is 7.94D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93538 0.00009 -0.00013 0.00031 0.00018 2.93556 R2 2.91642 -0.00002 -0.00034 0.00003 -0.00031 2.91611 R3 2.07030 0.00024 -0.00011 0.00081 0.00071 2.07100 R4 2.07588 0.00004 -0.00003 0.00019 0.00016 2.07604 R5 2.93538 0.00009 -0.00013 0.00031 0.00018 2.93556 R6 2.06964 0.00016 -0.00014 0.00059 0.00045 2.07009 R7 2.06964 0.00016 -0.00014 0.00059 0.00045 2.07009 R8 2.91642 -0.00002 -0.00034 0.00003 -0.00031 2.91611 R9 2.07030 0.00024 -0.00011 0.00081 0.00071 2.07100 R10 2.07588 0.00004 -0.00003 0.00019 0.00016 2.07604 R11 2.91889 0.00038 -0.00003 0.00129 0.00126 2.92015 R12 2.08336 0.00002 0.00011 0.00007 0.00018 2.08354 R13 2.88933 0.00013 -0.00031 0.00055 0.00024 2.88957 R14 2.88933 0.00013 -0.00031 0.00055 0.00024 2.88957 R15 2.08336 0.00002 0.00011 0.00007 0.00018 2.08354 R16 2.07135 0.00015 -0.00012 0.00054 0.00043 2.07178 R17 2.07209 0.00017 -0.00010 0.00060 0.00050 2.07259 R18 2.07475 0.00006 0.00013 0.00016 0.00030 2.07505 R19 2.07135 0.00015 -0.00012 0.00054 0.00043 2.07178 R20 2.07209 0.00017 -0.00010 0.00060 0.00050 2.07259 R21 2.07475 0.00006 0.00013 0.00016 0.00030 2.07505 A1 1.84570 0.00006 -0.00028 0.00084 0.00056 1.84627 A2 1.97106 -0.00005 -0.00017 -0.00042 -0.00058 1.97048 A3 1.92327 -0.00005 -0.00003 -0.00054 -0.00057 1.92270 A4 1.96088 0.00003 -0.00024 0.00075 0.00051 1.96138 A5 1.90195 -0.00004 0.00059 -0.00081 -0.00022 1.90174 A6 1.86095 0.00003 0.00016 0.00011 0.00027 1.86122 A7 1.84396 -0.00001 0.00003 0.00035 0.00038 1.84434 A8 1.93596 0.00002 -0.00000 -0.00011 -0.00011 1.93585 A9 1.94671 -0.00005 -0.00021 -0.00039 -0.00060 1.94612 A10 1.94671 -0.00005 -0.00021 -0.00039 -0.00060 1.94612 A11 1.93596 0.00002 -0.00000 -0.00011 -0.00011 1.93585 A12 1.85638 0.00005 0.00037 0.00061 0.00099 1.85737 A13 1.84570 0.00006 -0.00028 0.00084 0.00056 1.84627 A14 1.97106 -0.00005 -0.00017 -0.00042 -0.00058 1.97048 A15 1.92327 -0.00005 -0.00003 -0.00054 -0.00057 1.92270 A16 1.96088 0.00003 -0.00024 0.00075 0.00051 1.96138 A17 1.90195 -0.00004 0.00059 -0.00081 -0.00022 1.90174 A18 1.86095 0.00003 0.00016 0.00011 0.00027 1.86122 A19 1.79588 -0.00001 -0.00028 0.00116 0.00088 1.79676 A20 1.89277 -0.00006 0.00006 -0.00154 -0.00148 1.89129 A21 1.98844 0.00005 -0.00007 0.00078 0.00071 1.98915 A22 1.87370 -0.00005 0.00020 -0.00093 -0.00074 1.87296 A23 2.01207 0.00006 -0.00025 0.00078 0.00053 2.01260 A24 1.89424 0.00000 0.00035 -0.00044 -0.00009 1.89416 A25 1.79588 -0.00001 -0.00028 0.00116 0.00088 1.79676 A26 1.98844 0.00005 -0.00007 0.00078 0.00071 1.98915 A27 1.89277 -0.00006 0.00006 -0.00154 -0.00148 1.89129 A28 2.01207 0.00006 -0.00025 0.00078 0.00053 2.01260 A29 1.87370 -0.00005 0.00020 -0.00093 -0.00074 1.87296 A30 1.89424 0.00000 0.00035 -0.00044 -0.00009 1.89416 A31 1.95146 0.00002 -0.00038 0.00033 -0.00005 1.95141 A32 1.94152 0.00005 -0.00029 0.00043 0.00014 1.94165 A33 1.93433 -0.00003 0.00032 -0.00042 -0.00010 1.93423 A34 1.87483 -0.00002 0.00025 -0.00000 0.00025 1.87508 A35 1.88084 -0.00000 0.00010 -0.00012 -0.00002 1.88081 A36 1.87768 -0.00002 0.00002 -0.00024 -0.00022 1.87746 A37 1.95146 0.00002 -0.00038 0.00033 -0.00005 1.95141 A38 1.94152 0.00005 -0.00029 0.00043 0.00014 1.94165 A39 1.93433 -0.00003 0.00032 -0.00042 -0.00010 1.93423 A40 1.87483 -0.00002 0.00025 -0.00000 0.00025 1.87508 A41 1.88084 -0.00000 0.00010 -0.00012 -0.00002 1.88081 A42 1.87768 -0.00002 0.00002 -0.00024 -0.00022 1.87746 D1 0.22610 -0.00001 0.00040 -0.00149 -0.00109 0.22500 D2 2.33823 -0.00005 0.00017 -0.00181 -0.00164 2.33659 D3 -1.87904 -0.00001 0.00050 -0.00136 -0.00086 -1.87990 D4 2.37728 0.00005 -0.00020 -0.00023 -0.00043 2.37685 D5 -1.79377 0.00000 -0.00043 -0.00055 -0.00098 -1.79475 D6 0.27215 0.00005 -0.00010 -0.00011 -0.00020 0.27194 D7 -1.82687 0.00003 -0.00012 -0.00074 -0.00086 -1.82773 D8 0.28527 -0.00002 -0.00036 -0.00106 -0.00141 0.28386 D9 2.35119 0.00003 -0.00002 -0.00061 -0.00063 2.35055 D10 -0.59008 0.00010 -0.00100 0.00412 0.00313 -0.58695 D11 -2.78077 0.00001 -0.00044 0.00186 0.00142 -2.77935 D12 1.39110 0.00002 -0.00088 0.00301 0.00212 1.39322 D13 -2.74770 0.00009 -0.00045 0.00361 0.00316 -2.74454 D14 1.34480 -0.00000 0.00011 0.00134 0.00145 1.34625 D15 -0.76652 0.00001 -0.00034 0.00249 0.00216 -0.76437 D16 1.47712 0.00006 -0.00089 0.00355 0.00266 1.47978 D17 -0.71356 -0.00003 -0.00033 0.00128 0.00095 -0.71261 D18 -2.82488 -0.00002 -0.00077 0.00243 0.00165 -2.82323 D19 0.22610 -0.00001 0.00040 -0.00149 -0.00109 0.22500 D20 2.37728 0.00005 -0.00020 -0.00023 -0.00043 2.37685 D21 -1.82687 0.00003 -0.00012 -0.00074 -0.00086 -1.82773 D22 -1.87904 -0.00001 0.00050 -0.00136 -0.00086 -1.87990 D23 0.27215 0.00005 -0.00010 -0.00011 -0.00020 0.27194 D24 2.35119 0.00003 -0.00002 -0.00061 -0.00063 2.35055 D25 2.33823 -0.00005 0.00017 -0.00181 -0.00164 2.33659 D26 -1.79377 0.00000 -0.00043 -0.00055 -0.00098 -1.79475 D27 0.28527 -0.00002 -0.00036 -0.00106 -0.00141 0.28386 D28 -0.59008 0.00010 -0.00100 0.00412 0.00313 -0.58695 D29 1.39110 0.00002 -0.00088 0.00301 0.00212 1.39322 D30 -2.78077 0.00001 -0.00044 0.00186 0.00142 -2.77935 D31 -2.74770 0.00009 -0.00045 0.00361 0.00316 -2.74454 D32 -0.76652 0.00001 -0.00034 0.00249 0.00216 -0.76437 D33 1.34480 -0.00000 0.00011 0.00134 0.00145 1.34625 D34 1.47712 0.00006 -0.00089 0.00355 0.00266 1.47978 D35 -2.82488 -0.00002 -0.00077 0.00243 0.00165 -2.82323 D36 -0.71356 -0.00003 -0.00033 0.00128 0.00095 -0.71261 D37 0.72523 -0.00012 0.00131 -0.00505 -0.00375 0.72148 D38 2.90050 -0.00003 0.00086 -0.00274 -0.00188 2.89862 D39 -1.26985 -0.00003 0.00129 -0.00349 -0.00219 -1.27204 D40 -1.26985 -0.00003 0.00129 -0.00349 -0.00219 -1.27204 D41 0.90543 0.00006 0.00085 -0.00118 -0.00033 0.90510 D42 3.01826 0.00007 0.00128 -0.00192 -0.00064 3.01762 D43 2.90050 -0.00003 0.00086 -0.00274 -0.00188 2.89862 D44 -1.20740 0.00006 0.00041 -0.00044 -0.00002 -1.20743 D45 0.90543 0.00006 0.00085 -0.00118 -0.00033 0.90510 D46 -3.12687 0.00001 -0.00192 -0.00094 -0.00286 -3.12973 D47 -1.03074 0.00004 -0.00206 -0.00042 -0.00248 -1.03322 D48 1.05748 0.00003 -0.00202 -0.00072 -0.00274 1.05475 D49 1.08527 -0.00005 -0.00130 -0.00371 -0.00500 1.08027 D50 -3.10178 -0.00003 -0.00144 -0.00319 -0.00463 -3.10641 D51 -1.01356 -0.00004 -0.00139 -0.00349 -0.00488 -1.01844 D52 -1.01637 -0.00003 -0.00164 -0.00270 -0.00434 -1.02071 D53 1.07976 -0.00000 -0.00178 -0.00218 -0.00397 1.07579 D54 -3.11521 -0.00002 -0.00174 -0.00248 -0.00422 -3.11942 D55 -3.12687 0.00001 -0.00192 -0.00094 -0.00286 -3.12973 D56 -1.03074 0.00004 -0.00206 -0.00042 -0.00248 -1.03322 D57 1.05748 0.00003 -0.00202 -0.00072 -0.00274 1.05475 D58 1.08527 -0.00005 -0.00130 -0.00371 -0.00500 1.08027 D59 -3.10178 -0.00003 -0.00144 -0.00319 -0.00463 -3.10641 D60 -1.01356 -0.00004 -0.00139 -0.00349 -0.00488 -1.01844 D61 -1.01637 -0.00003 -0.00164 -0.00270 -0.00434 -1.02071 D62 1.07976 -0.00000 -0.00178 -0.00218 -0.00397 1.07579 D63 -3.11521 -0.00002 -0.00174 -0.00248 -0.00422 -3.11942 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.010830 0.001800 NO RMS Displacement 0.002261 0.001200 NO Predicted change in Energy=-2.834980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010649 0.008965 -0.001820 2 6 0 -0.016840 -0.000000 1.551573 3 6 0 1.477135 -0.008965 1.977137 4 6 0 2.278833 0.326242 0.701917 5 6 0 1.437084 -0.326242 -0.417725 6 6 0 1.791396 0.109034 -1.840091 7 1 0 2.822236 -0.156512 -2.102406 8 1 0 1.132125 -0.365701 -2.576902 9 1 0 1.686394 1.196204 -1.953187 10 1 0 1.577046 -1.417125 -0.340063 11 1 0 2.243107 1.417125 0.545889 12 6 0 3.743642 -0.109034 0.756664 13 1 0 4.281987 0.156512 -0.160737 14 1 0 4.268317 0.365701 1.594665 15 1 0 3.823119 -1.196204 0.888950 16 1 0 1.690732 0.684336 2.798580 17 1 0 1.765175 -1.009686 2.327134 18 1 0 -0.541360 0.877265 1.945628 19 1 0 -0.541091 -0.877265 1.945986 20 1 0 -0.740427 -0.684336 -0.435196 21 1 0 -0.266856 1.009686 -0.375747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553431 0.000000 3 C 2.475903 1.553431 0.000000 4 C 2.416120 2.469507 1.543136 0.000000 5 C 1.543136 2.469507 2.416120 1.545276 0.000000 6 C 2.576163 3.845126 3.831960 2.597418 1.529093 7 H 3.530592 4.629948 4.298109 2.896993 2.187603 8 H 2.842069 4.300949 4.581001 3.541805 2.180963 9 H 2.845580 4.076182 4.116270 2.856116 2.176612 10 H 2.160768 2.850790 2.713358 2.148850 1.102563 11 H 2.713358 2.850790 2.160768 1.102563 2.148850 12 C 3.831960 3.845126 2.576163 1.529093 2.597418 13 H 4.298109 4.629948 3.530592 2.187603 2.896993 14 H 4.581001 4.300949 2.842069 2.180963 3.541805 15 H 4.116270 4.076182 2.845580 2.176612 2.856116 16 H 3.345603 2.222418 1.095928 2.206828 3.380862 17 H 3.100843 2.190100 1.098592 2.165613 2.847629 18 H 2.197306 1.095443 2.204704 3.131123 3.308793 19 H 2.204704 1.095443 2.197306 3.308793 3.131123 20 H 1.095928 2.222418 3.345603 3.380862 2.206828 21 H 1.098592 2.190100 3.100843 2.847629 2.165613 6 7 8 9 10 6 C 0.000000 7 H 1.096338 0.000000 8 H 1.096769 1.767875 0.000000 9 H 1.098069 1.772638 1.770814 0.000000 10 H 2.150625 2.499099 2.511353 3.073047 0.000000 11 H 2.758269 3.134517 3.763586 2.569848 3.043274 12 C 3.256064 3.004252 4.242471 3.644065 2.758269 13 H 3.004252 2.449273 4.004022 3.321286 3.134517 14 H 4.242471 4.004022 5.269973 4.465794 3.763586 15 H 3.644065 3.321286 4.465794 4.285668 2.569848 16 H 4.675294 5.099706 5.505491 4.779260 3.778907 17 H 4.314856 4.633154 4.986485 4.815943 2.704688 18 H 4.512604 5.363680 4.979839 4.501708 3.869917 19 H 4.554960 5.312338 4.849522 4.946162 3.162906 20 H 3.002215 3.968723 2.862671 3.424936 2.432430 21 H 2.681768 3.726106 2.948546 2.517597 3.048059 11 12 13 14 15 11 H 0.000000 12 C 2.150625 0.000000 13 H 2.499099 1.096338 0.000000 14 H 2.511353 1.096769 1.767875 0.000000 15 H 3.073047 1.098069 1.772638 1.770814 0.000000 16 H 2.432430 3.002215 3.968723 2.862671 3.424936 17 H 3.048059 2.681768 3.726106 2.948546 2.517597 18 H 3.162906 4.554960 5.312338 4.849522 4.946162 19 H 3.869917 4.512604 5.363680 4.979839 4.501708 20 H 3.778907 4.675294 5.099706 5.505491 4.779260 21 H 2.704688 4.314856 4.633154 4.986485 4.815943 16 17 18 19 20 16 H 0.000000 17 H 1.759975 0.000000 18 H 2.397286 3.004369 0.000000 19 H 2.854216 2.341297 1.754531 0.000000 20 H 4.270960 3.743576 2.854216 2.397286 0.000000 21 H 3.743576 3.938601 2.341297 3.004369 1.759975 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 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 -0.073961 1.235740 1.035326 2 6 0 0.000000 -0.000000 1.973742 3 6 0 0.073961 -1.235740 1.035326 4 6 0 0.372416 -0.676960 -0.371785 5 6 0 -0.372416 0.676960 -0.371785 6 6 0 -0.000000 1.628032 -1.509719 7 1 0 -0.237505 1.201385 -2.491310 8 1 0 -0.539644 2.579135 -1.425524 9 1 0 1.074450 1.853995 -1.493753 10 1 0 -1.451059 0.458046 -0.436989 11 1 0 1.451059 -0.458046 -0.436989 12 6 0 -0.000000 -1.628032 -1.509719 13 1 0 0.237505 -1.201385 -2.491310 14 1 0 0.539644 -2.579135 -1.425524 15 1 0 -1.074450 -1.853995 -1.493753 16 1 0 0.818275 -1.972486 1.358219 17 1 0 -0.894184 -1.754588 1.015414 18 1 0 0.875281 0.058976 2.629791 19 1 0 -0.875281 -0.058976 2.629791 20 1 0 -0.818275 1.972486 1.358219 21 1 0 0.894184 1.754588 1.015414 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0774521 2.7122444 1.5730818 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.6867335678 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 2.91D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/417767/Gau-28532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000480 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=59585556. 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) = -275.187618535 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0103 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 0.000032836 0.000037318 -0.000046684 2 6 -0.000112677 -0.000000000 0.000084711 3 6 0.000053968 -0.000037318 -0.000018575 4 6 0.000045166 0.000011830 0.000067880 5 6 -0.000052662 -0.000011830 -0.000062244 6 6 0.000017683 -0.000011274 0.000022064 7 1 -0.000006854 0.000009090 -0.000016106 8 1 0.000015984 0.000005934 -0.000003845 9 1 -0.000001881 -0.000034045 0.000010987 10 1 0.000018486 -0.000004508 -0.000007671 11 1 0.000012505 0.000004508 -0.000015627 12 6 -0.000016283 0.000011274 -0.000023116 13 1 0.000013569 -0.000009090 0.000011058 14 1 0.000008134 -0.000005934 -0.000014286 15 1 -0.000011078 0.000034045 -0.000001245 16 1 -0.000013324 -0.000012899 -0.000008258 17 1 0.000005198 0.000004067 0.000018409 18 1 -0.000005999 -0.000013877 -0.000011352 19 1 0.000009239 0.000013877 0.000008917 20 1 0.000004232 0.000012899 0.000015094 21 1 -0.000016241 -0.000004067 -0.000010108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112677 RMS 0.000028647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064989 RMS 0.000014911 Search for a local minimum. Step number 4 out of a maximum of 126 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= -2.83D-06 DEPred=-2.83D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 8.4853D-01 6.3207D-02 Trust test= 9.98D-01 RLast= 2.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00284 0.00291 0.00341 0.00495 0.01925 Eigenvalues --- 0.02026 0.03749 0.03840 0.04010 0.04120 Eigenvalues --- 0.04488 0.04858 0.05203 0.05406 0.05413 Eigenvalues --- 0.05472 0.05500 0.05525 0.05632 0.06101 Eigenvalues --- 0.06611 0.07113 0.07182 0.07195 0.09283 Eigenvalues --- 0.10279 0.12339 0.14820 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16367 0.18387 Eigenvalues --- 0.20398 0.26379 0.26783 0.26822 0.28662 Eigenvalues --- 0.29017 0.29231 0.29892 0.31514 0.31770 Eigenvalues --- 0.31854 0.31942 0.31951 0.31969 0.31983 Eigenvalues --- 0.32096 0.32163 0.32187 0.32199 0.32208 Eigenvalues --- 0.32646 0.33070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.96314496D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04034 -0.00731 -0.03303 Iteration 1 RMS(Cart)= 0.00037651 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 1.44D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93556 0.00006 -0.00004 0.00029 0.00025 2.93581 R2 2.91611 0.00003 -0.00012 0.00018 0.00006 2.91616 R3 2.07100 -0.00002 -0.00001 -0.00003 -0.00003 2.07097 R4 2.07604 0.00000 -0.00000 0.00002 0.00002 2.07605 R5 2.93556 0.00006 -0.00004 0.00029 0.00025 2.93581 R6 2.07009 -0.00001 -0.00003 -0.00000 -0.00003 2.07006 R7 2.07009 -0.00001 -0.00003 -0.00000 -0.00003 2.07006 R8 2.91611 0.00003 -0.00012 0.00018 0.00006 2.91616 R9 2.07100 -0.00002 -0.00001 -0.00003 -0.00003 2.07097 R10 2.07604 0.00000 -0.00000 0.00002 0.00002 2.07605 R11 2.92015 0.00004 0.00004 0.00015 0.00019 2.92034 R12 2.08354 0.00001 0.00004 -0.00001 0.00003 2.08357 R13 2.88957 -0.00001 -0.00009 0.00004 -0.00005 2.88951 R14 2.88957 -0.00001 -0.00009 0.00004 -0.00005 2.88951 R15 2.08354 0.00001 0.00004 -0.00001 0.00003 2.08357 R16 2.07178 -0.00000 -0.00002 0.00002 -0.00000 2.07177 R17 2.07259 -0.00001 -0.00001 -0.00000 -0.00002 2.07258 R18 2.07505 -0.00003 0.00005 -0.00015 -0.00009 2.07496 R19 2.07178 -0.00000 -0.00002 0.00002 -0.00000 2.07177 R20 2.07259 -0.00001 -0.00001 -0.00000 -0.00002 2.07258 R21 2.07505 -0.00003 0.00005 -0.00015 -0.00009 2.07496 A1 1.84627 0.00002 -0.00007 0.00013 0.00007 1.84633 A2 1.97048 -0.00002 -0.00008 -0.00014 -0.00022 1.97026 A3 1.92270 0.00000 -0.00003 0.00013 0.00010 1.92280 A4 1.96138 -0.00001 -0.00006 0.00005 -0.00000 1.96138 A5 1.90174 0.00000 0.00018 -0.00003 0.00015 1.90189 A6 1.86122 -0.00000 0.00006 -0.00015 -0.00008 1.86114 A7 1.84434 -0.00004 0.00002 -0.00022 -0.00020 1.84414 A8 1.93585 0.00001 -0.00001 -0.00003 -0.00004 1.93581 A9 1.94612 0.00002 -0.00009 0.00021 0.00012 1.94624 A10 1.94612 0.00002 -0.00009 0.00021 0.00012 1.94624 A11 1.93585 0.00001 -0.00001 -0.00003 -0.00004 1.93581 A12 1.85737 -0.00001 0.00016 -0.00013 0.00003 1.85740 A13 1.84627 0.00002 -0.00007 0.00013 0.00007 1.84633 A14 1.97048 -0.00002 -0.00008 -0.00014 -0.00022 1.97026 A15 1.92270 0.00000 -0.00003 0.00013 0.00010 1.92280 A16 1.96138 -0.00001 -0.00006 0.00005 -0.00000 1.96138 A17 1.90174 0.00000 0.00018 -0.00003 0.00015 1.90189 A18 1.86122 -0.00000 0.00006 -0.00015 -0.00008 1.86114 A19 1.79676 -0.00001 -0.00005 -0.00005 -0.00010 1.79665 A20 1.89129 0.00001 -0.00004 0.00018 0.00014 1.89143 A21 1.98915 0.00001 0.00001 0.00020 0.00020 1.98936 A22 1.87296 0.00000 0.00003 -0.00011 -0.00008 1.87288 A23 2.01260 -0.00001 -0.00006 -0.00001 -0.00007 2.01253 A24 1.89416 -0.00001 0.00011 -0.00021 -0.00010 1.89406 A25 1.79676 -0.00001 -0.00005 -0.00005 -0.00010 1.79665 A26 1.98915 0.00001 0.00001 0.00020 0.00020 1.98936 A27 1.89129 0.00001 -0.00004 0.00018 0.00014 1.89143 A28 2.01260 -0.00001 -0.00006 -0.00001 -0.00007 2.01253 A29 1.87296 0.00000 0.00003 -0.00011 -0.00008 1.87288 A30 1.89416 -0.00001 0.00011 -0.00021 -0.00010 1.89406 A31 1.95141 0.00003 -0.00012 0.00029 0.00017 1.95157 A32 1.94165 0.00002 -0.00009 0.00020 0.00011 1.94176 A33 1.93423 -0.00002 0.00010 -0.00024 -0.00014 1.93409 A34 1.87508 -0.00002 0.00009 -0.00015 -0.00006 1.87502 A35 1.88081 -0.00000 0.00003 -0.00007 -0.00004 1.88078 A36 1.87746 -0.00000 -0.00000 -0.00004 -0.00004 1.87742 A37 1.95141 0.00003 -0.00012 0.00029 0.00017 1.95157 A38 1.94165 0.00002 -0.00009 0.00020 0.00011 1.94176 A39 1.93423 -0.00002 0.00010 -0.00024 -0.00014 1.93409 A40 1.87508 -0.00002 0.00009 -0.00015 -0.00006 1.87502 A41 1.88081 -0.00000 0.00003 -0.00007 -0.00004 1.88078 A42 1.87746 -0.00000 -0.00000 -0.00004 -0.00004 1.87742 D1 0.22500 0.00000 0.00008 0.00003 0.00011 0.22511 D2 2.33659 0.00001 -0.00001 0.00013 0.00012 2.33670 D3 -1.87990 0.00001 0.00013 0.00009 0.00021 -1.87969 D4 2.37685 0.00000 -0.00008 0.00010 0.00002 2.37687 D5 -1.79475 0.00001 -0.00018 0.00020 0.00002 -1.79473 D6 0.27194 0.00001 -0.00004 0.00016 0.00012 0.27206 D7 -1.82773 -0.00001 -0.00007 -0.00008 -0.00016 -1.82789 D8 0.28386 -0.00001 -0.00017 0.00002 -0.00015 0.28370 D9 2.35055 -0.00000 -0.00003 -0.00002 -0.00006 2.35050 D10 -0.58695 -0.00001 -0.00019 -0.00008 -0.00027 -0.58722 D11 -2.77935 -0.00000 -0.00008 -0.00015 -0.00023 -2.77958 D12 1.39322 -0.00001 -0.00020 -0.00015 -0.00035 1.39287 D13 -2.74454 -0.00000 -0.00002 -0.00003 -0.00004 -2.74458 D14 1.34625 0.00000 0.00009 -0.00010 -0.00001 1.34624 D15 -0.76437 0.00000 -0.00002 -0.00010 -0.00012 -0.76449 D16 1.47978 0.00000 -0.00018 0.00014 -0.00004 1.47974 D17 -0.71261 0.00001 -0.00007 0.00006 -0.00000 -0.71262 D18 -2.82323 0.00001 -0.00018 0.00007 -0.00012 -2.82335 D19 0.22500 0.00000 0.00008 0.00003 0.00011 0.22511 D20 2.37685 0.00000 -0.00008 0.00010 0.00002 2.37687 D21 -1.82773 -0.00001 -0.00007 -0.00008 -0.00016 -1.82789 D22 -1.87990 0.00001 0.00013 0.00009 0.00021 -1.87969 D23 0.27194 0.00001 -0.00004 0.00016 0.00012 0.27206 D24 2.35055 -0.00000 -0.00003 -0.00002 -0.00006 2.35050 D25 2.33659 0.00001 -0.00001 0.00013 0.00012 2.33670 D26 -1.79475 0.00001 -0.00018 0.00020 0.00002 -1.79473 D27 0.28386 -0.00001 -0.00017 0.00002 -0.00015 0.28370 D28 -0.58695 -0.00001 -0.00019 -0.00008 -0.00027 -0.58722 D29 1.39322 -0.00001 -0.00020 -0.00015 -0.00035 1.39287 D30 -2.77935 -0.00000 -0.00008 -0.00015 -0.00023 -2.77958 D31 -2.74454 -0.00000 -0.00002 -0.00003 -0.00004 -2.74458 D32 -0.76437 0.00000 -0.00002 -0.00010 -0.00012 -0.76449 D33 1.34625 0.00000 0.00009 -0.00010 -0.00001 1.34624 D34 1.47978 0.00000 -0.00018 0.00014 -0.00004 1.47974 D35 -2.82323 0.00001 -0.00018 0.00007 -0.00012 -2.82335 D36 -0.71261 0.00001 -0.00007 0.00006 -0.00000 -0.71262 D37 0.72148 0.00000 0.00027 0.00003 0.00030 0.72178 D38 2.89862 0.00001 0.00020 0.00024 0.00044 2.89906 D39 -1.27204 -0.00000 0.00033 -0.00011 0.00021 -1.27183 D40 -1.27204 -0.00000 0.00033 -0.00011 0.00021 -1.27183 D41 0.90510 0.00000 0.00026 0.00010 0.00035 0.90545 D42 3.01762 -0.00001 0.00038 -0.00026 0.00013 3.01775 D43 2.89862 0.00001 0.00020 0.00024 0.00044 2.89906 D44 -1.20743 0.00002 0.00013 0.00045 0.00058 -1.20685 D45 0.90510 0.00000 0.00026 0.00010 0.00035 0.90545 D46 -3.12973 -0.00001 -0.00073 -0.00015 -0.00088 -3.13061 D47 -1.03322 -0.00000 -0.00076 -0.00001 -0.00078 -1.03400 D48 1.05475 -0.00001 -0.00076 -0.00009 -0.00085 1.05389 D49 1.08027 -0.00001 -0.00062 -0.00023 -0.00085 1.07942 D50 -3.10641 -0.00000 -0.00065 -0.00010 -0.00075 -3.10715 D51 -1.01844 -0.00001 -0.00064 -0.00018 -0.00082 -1.01926 D52 -1.02071 0.00000 -0.00070 0.00007 -0.00064 -1.02135 D53 1.07579 0.00001 -0.00073 0.00020 -0.00053 1.07526 D54 -3.11942 0.00001 -0.00073 0.00012 -0.00061 -3.12003 D55 -3.12973 -0.00001 -0.00073 -0.00015 -0.00088 -3.13061 D56 -1.03322 -0.00000 -0.00076 -0.00001 -0.00078 -1.03400 D57 1.05475 -0.00001 -0.00076 -0.00009 -0.00085 1.05389 D58 1.08027 -0.00001 -0.00062 -0.00023 -0.00085 1.07942 D59 -3.10641 -0.00000 -0.00065 -0.00010 -0.00075 -3.10715 D60 -1.01844 -0.00001 -0.00064 -0.00018 -0.00082 -1.01926 D61 -1.02071 0.00000 -0.00070 0.00007 -0.00064 -1.02135 D62 1.07579 0.00001 -0.00073 0.00020 -0.00053 1.07526 D63 -3.11942 0.00001 -0.00073 0.00012 -0.00061 -3.12003 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001520 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-9.815336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5534 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.5431 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5534 -DE/DX = 0.0001 ! ! R6 R(2,18) 1.0954 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5431 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5453 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1026 -DE/DX = 0.0 ! ! R13 R(4,12) 1.5291 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5291 -DE/DX = 0.0 ! ! R15 R(5,10) 1.1026 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0963 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0968 -DE/DX = 0.0 ! ! R18 R(6,9) 1.0981 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0963 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0968 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.7832 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.9002 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.1628 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.379 -DE/DX = 0.0 ! ! A5 A(5,1,21) 108.9615 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.6403 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.6729 -DE/DX = 0.0 ! ! A8 A(1,2,18) 110.9161 -DE/DX = 0.0 ! ! A9 A(1,2,19) 111.5042 -DE/DX = 0.0 ! ! A10 A(3,2,18) 111.5042 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.9161 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.4192 -DE/DX = 0.0 ! ! A13 A(2,3,4) 105.7832 -DE/DX = 0.0 ! ! A14 A(2,3,16) 112.9002 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.1628 -DE/DX = 0.0 ! ! A16 A(4,3,16) 112.379 -DE/DX = 0.0 ! ! A17 A(4,3,17) 108.9615 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.6403 -DE/DX = 0.0 ! ! A19 A(3,4,5) 102.9466 -DE/DX = 0.0 ! ! A20 A(3,4,11) 108.3629 -DE/DX = 0.0 ! ! A21 A(3,4,12) 113.9701 -DE/DX = 0.0 ! ! A22 A(5,4,11) 107.3127 -DE/DX = 0.0 ! ! A23 A(5,4,12) 115.3133 -DE/DX = 0.0 ! ! A24 A(11,4,12) 108.5272 -DE/DX = 0.0 ! ! A25 A(1,5,4) 102.9466 -DE/DX = 0.0 ! ! A26 A(1,5,6) 113.9701 -DE/DX = 0.0 ! ! A27 A(1,5,10) 108.3629 -DE/DX = 0.0 ! ! A28 A(4,5,6) 115.3133 -DE/DX = 0.0 ! ! A29 A(4,5,10) 107.3127 -DE/DX = 0.0 ! ! A30 A(6,5,10) 108.5272 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.8074 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.2484 -DE/DX = 0.0 ! ! A33 A(5,6,9) 110.8233 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.4343 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.7627 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.5706 -DE/DX = 0.0 ! ! A37 A(4,12,13) 111.8074 -DE/DX = 0.0 ! ! A38 A(4,12,14) 111.2484 -DE/DX = 0.0 ! ! A39 A(4,12,15) 110.8233 -DE/DX = 0.0 ! ! A40 A(13,12,14) 107.4343 -DE/DX = 0.0 ! ! A41 A(13,12,15) 107.7627 -DE/DX = 0.0 ! ! A42 A(14,12,15) 107.5706 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 12.8917 -DE/DX = 0.0 ! ! D2 D(5,1,2,18) 133.8767 -DE/DX = 0.0 ! ! D3 D(5,1,2,19) -107.7104 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 136.1832 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -102.8317 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) 15.5812 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -104.7213 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) 16.2638 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 134.6767 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -33.63 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -159.245 -DE/DX = 0.0 ! ! D12 D(2,1,5,10) 79.8256 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -157.2505 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 77.1345 -DE/DX = 0.0 ! ! D15 D(20,1,5,10) -43.7949 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 84.7853 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -40.8297 -DE/DX = 0.0 ! ! D18 D(21,1,5,10) -161.7591 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 12.8917 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) 136.1832 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -104.7213 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -107.7104 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 15.5812 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 134.6767 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 133.8767 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) -102.8317 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) 16.2638 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -33.63 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 79.8256 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -159.245 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) -157.2505 -DE/DX = 0.0 ! ! D32 D(16,3,4,11) -43.7949 -DE/DX = 0.0 ! ! D33 D(16,3,4,12) 77.1345 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) 84.7853 -DE/DX = 0.0 ! ! D35 D(17,3,4,11) -161.7591 -DE/DX = 0.0 ! ! D36 D(17,3,4,12) -40.8297 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) 41.3379 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 166.0788 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -72.8825 -DE/DX = 0.0 ! ! D40 D(11,4,5,1) -72.8825 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 51.8583 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 172.8971 -DE/DX = 0.0 ! ! D43 D(12,4,5,1) 166.0788 -DE/DX = 0.0 ! ! D44 D(12,4,5,6) -69.1804 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) 51.8583 -DE/DX = 0.0 ! ! D46 D(3,4,12,13) -179.3204 -DE/DX = 0.0 ! ! D47 D(3,4,12,14) -59.1993 -DE/DX = 0.0 ! ! D48 D(3,4,12,15) 60.4324 -DE/DX = 0.0 ! ! D49 D(5,4,12,13) 61.8948 -DE/DX = 0.0 ! ! D50 D(5,4,12,14) -177.9841 -DE/DX = 0.0 ! ! D51 D(5,4,12,15) -58.3523 -DE/DX = 0.0 ! ! D52 D(11,4,12,13) -58.4827 -DE/DX = 0.0 ! ! D53 D(11,4,12,14) 61.6384 -DE/DX = 0.0 ! ! D54 D(11,4,12,15) -178.7298 -DE/DX = 0.0 ! ! D55 D(1,5,6,7) -179.3204 -DE/DX = 0.0 ! ! D56 D(1,5,6,8) -59.1993 -DE/DX = 0.0 ! ! D57 D(1,5,6,9) 60.4324 -DE/DX = 0.0 ! ! D58 D(4,5,6,7) 61.8948 -DE/DX = 0.0 ! ! D59 D(4,5,6,8) -177.9841 -DE/DX = 0.0 ! ! D60 D(4,5,6,9) -58.3523 -DE/DX = 0.0 ! ! D61 D(10,5,6,7) -58.4827 -DE/DX = 0.0 ! ! D62 D(10,5,6,8) 61.6384 -DE/DX = 0.0 ! ! D63 D(10,5,6,9) -178.7298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010649 0.008965 -0.001820 2 6 0 -0.016840 -0.000000 1.551573 3 6 0 1.477135 -0.008965 1.977137 4 6 0 2.278833 0.326242 0.701917 5 6 0 1.437084 -0.326242 -0.417725 6 6 0 1.791396 0.109034 -1.840091 7 1 0 2.822236 -0.156512 -2.102406 8 1 0 1.132125 -0.365701 -2.576902 9 1 0 1.686394 1.196204 -1.953187 10 1 0 1.577046 -1.417125 -0.340063 11 1 0 2.243107 1.417125 0.545889 12 6 0 3.743642 -0.109034 0.756664 13 1 0 4.281987 0.156512 -0.160737 14 1 0 4.268317 0.365701 1.594665 15 1 0 3.823119 -1.196204 0.888950 16 1 0 1.690732 0.684336 2.798580 17 1 0 1.765175 -1.009686 2.327134 18 1 0 -0.541360 0.877265 1.945628 19 1 0 -0.541091 -0.877265 1.945986 20 1 0 -0.740427 -0.684336 -0.435196 21 1 0 -0.266856 1.009686 -0.375747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553431 0.000000 3 C 2.475903 1.553431 0.000000 4 C 2.416120 2.469507 1.543136 0.000000 5 C 1.543136 2.469507 2.416120 1.545276 0.000000 6 C 2.576163 3.845126 3.831960 2.597418 1.529093 7 H 3.530592 4.629948 4.298109 2.896993 2.187603 8 H 2.842069 4.300949 4.581001 3.541805 2.180963 9 H 2.845580 4.076182 4.116270 2.856116 2.176612 10 H 2.160768 2.850790 2.713358 2.148850 1.102563 11 H 2.713358 2.850790 2.160768 1.102563 2.148850 12 C 3.831960 3.845126 2.576163 1.529093 2.597418 13 H 4.298109 4.629948 3.530592 2.187603 2.896993 14 H 4.581001 4.300949 2.842069 2.180963 3.541805 15 H 4.116270 4.076182 2.845580 2.176612 2.856116 16 H 3.345603 2.222418 1.095928 2.206828 3.380862 17 H 3.100843 2.190100 1.098592 2.165613 2.847629 18 H 2.197306 1.095443 2.204704 3.131123 3.308793 19 H 2.204704 1.095443 2.197306 3.308793 3.131123 20 H 1.095928 2.222418 3.345603 3.380862 2.206828 21 H 1.098592 2.190100 3.100843 2.847629 2.165613 6 7 8 9 10 6 C 0.000000 7 H 1.096338 0.000000 8 H 1.096769 1.767875 0.000000 9 H 1.098069 1.772638 1.770814 0.000000 10 H 2.150625 2.499099 2.511353 3.073047 0.000000 11 H 2.758269 3.134517 3.763586 2.569848 3.043274 12 C 3.256064 3.004252 4.242471 3.644065 2.758269 13 H 3.004252 2.449273 4.004022 3.321286 3.134517 14 H 4.242471 4.004022 5.269973 4.465794 3.763586 15 H 3.644065 3.321286 4.465794 4.285668 2.569848 16 H 4.675294 5.099706 5.505491 4.779260 3.778907 17 H 4.314856 4.633154 4.986485 4.815943 2.704688 18 H 4.512604 5.363680 4.979839 4.501708 3.869917 19 H 4.554960 5.312338 4.849522 4.946162 3.162906 20 H 3.002215 3.968723 2.862671 3.424936 2.432430 21 H 2.681768 3.726106 2.948546 2.517597 3.048059 11 12 13 14 15 11 H 0.000000 12 C 2.150625 0.000000 13 H 2.499099 1.096338 0.000000 14 H 2.511353 1.096769 1.767875 0.000000 15 H 3.073047 1.098069 1.772638 1.770814 0.000000 16 H 2.432430 3.002215 3.968723 2.862671 3.424936 17 H 3.048059 2.681768 3.726106 2.948546 2.517597 18 H 3.162906 4.554960 5.312338 4.849522 4.946162 19 H 3.869917 4.512604 5.363680 4.979839 4.501708 20 H 3.778907 4.675294 5.099706 5.505491 4.779260 21 H 2.704688 4.314856 4.633154 4.986485 4.815943 16 17 18 19 20 16 H 0.000000 17 H 1.759975 0.000000 18 H 2.397286 3.004369 0.000000 19 H 2.854216 2.341297 1.754531 0.000000 20 H 4.270960 3.743576 2.854216 2.397286 0.000000 21 H 3.743576 3.938601 2.341297 3.004369 1.759975 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 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 -0.073961 1.235740 1.035326 2 6 0 0.000000 0.000000 1.973742 3 6 0 0.073961 -1.235740 1.035326 4 6 0 0.372416 -0.676960 -0.371785 5 6 0 -0.372416 0.676960 -0.371785 6 6 0 -0.000000 1.628032 -1.509719 7 1 0 -0.237505 1.201385 -2.491310 8 1 0 -0.539644 2.579135 -1.425524 9 1 0 1.074450 1.853995 -1.493753 10 1 0 -1.451059 0.458046 -0.436989 11 1 0 1.451059 -0.458046 -0.436989 12 6 0 -0.000000 -1.628032 -1.509719 13 1 0 0.237505 -1.201385 -2.491310 14 1 0 0.539644 -2.579135 -1.425524 15 1 0 -1.074450 -1.853995 -1.493753 16 1 0 0.818275 -1.972486 1.358219 17 1 0 -0.894184 -1.754588 1.015414 18 1 0 0.875281 0.058976 2.629791 19 1 0 -0.875281 -0.058976 2.629791 20 1 0 -0.818275 1.972486 1.358219 21 1 0 0.894184 1.754588 1.015414 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0774521 2.7122444 1.5730818 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17754 -10.17734 -10.17257 -10.17078 -10.17078 Alpha occ. eigenvalues -- -10.16886 -10.16886 -0.83280 -0.73515 -0.73438 Alpha occ. eigenvalues -- -0.65869 -0.63150 -0.55462 -0.54564 -0.45964 Alpha occ. eigenvalues -- -0.45079 -0.42576 -0.42347 -0.41046 -0.38142 Alpha occ. eigenvalues -- -0.37467 -0.35643 -0.32643 -0.32352 -0.31595 Alpha occ. eigenvalues -- -0.30772 -0.30602 -0.29580 Alpha virt. eigenvalues -- 0.08500 0.10371 0.11062 0.12321 0.15095 Alpha virt. eigenvalues -- 0.15937 0.16985 0.17160 0.17544 0.18290 Alpha virt. eigenvalues -- 0.19298 0.19497 0.20222 0.22119 0.22785 Alpha virt. eigenvalues -- 0.24005 0.26726 0.26826 0.29715 0.30006 Alpha virt. eigenvalues -- 0.33086 0.50808 0.51833 0.52248 0.53563 Alpha virt. eigenvalues -- 0.55096 0.56104 0.61443 0.63645 0.65439 Alpha virt. eigenvalues -- 0.65673 0.67168 0.68696 0.71774 0.73528 Alpha virt. eigenvalues -- 0.77209 0.79283 0.81641 0.83746 0.83939 Alpha virt. eigenvalues -- 0.87371 0.87816 0.87822 0.89228 0.90372 Alpha virt. eigenvalues -- 0.90712 0.91762 0.92437 0.93547 0.94577 Alpha virt. eigenvalues -- 0.95429 0.96527 0.97065 0.97938 1.01296 Alpha virt. eigenvalues -- 1.05130 1.23156 1.30003 1.32395 1.33889 Alpha virt. eigenvalues -- 1.38105 1.57384 1.58505 1.65565 1.70494 Alpha virt. eigenvalues -- 1.73226 1.75630 1.80833 1.81912 1.86762 Alpha virt. eigenvalues -- 1.87417 1.89838 1.93203 1.97549 1.97622 Alpha virt. eigenvalues -- 1.99164 2.02337 2.04097 2.09680 2.09866 Alpha virt. eigenvalues -- 2.15647 2.17337 2.20615 2.21892 2.25910 Alpha virt. eigenvalues -- 2.30282 2.37725 2.38278 2.39493 2.43096 Alpha virt. eigenvalues -- 2.50300 2.56774 2.58924 2.66603 2.69641 Alpha virt. eigenvalues -- 2.75438 2.77303 2.87536 4.14052 4.23901 Alpha virt. eigenvalues -- 4.24835 4.31641 4.43197 4.63936 4.66573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.053830 0.369413 -0.068788 -0.063871 0.391413 -0.042468 2 C 0.369413 5.031960 0.369413 -0.060731 -0.060731 0.004778 3 C -0.068788 0.369413 5.053830 0.391413 -0.063871 0.005493 4 C -0.063871 -0.060731 0.391413 4.904346 0.400954 -0.038947 5 C 0.391413 -0.060731 -0.063871 0.400954 4.904346 0.375305 6 C -0.042468 0.004778 0.005493 -0.038947 0.375305 5.096366 7 H 0.004847 -0.000195 0.000040 -0.005032 -0.028371 0.369058 8 H -0.003929 0.000002 -0.000191 0.004606 -0.028404 0.370405 9 H -0.006505 0.000049 0.000132 -0.006855 -0.033476 0.371368 10 H -0.046102 0.000816 -0.002905 -0.051102 0.370543 -0.046806 11 H -0.002905 0.000816 -0.046102 0.370543 -0.051102 -0.006857 12 C 0.005493 0.004778 -0.042468 0.375305 -0.038947 -0.001433 13 H 0.000040 -0.000195 0.004847 -0.028371 -0.005032 0.001665 14 H -0.000191 0.000002 -0.003929 -0.028404 0.004606 -0.000022 15 H 0.000132 0.000049 -0.006505 -0.033476 -0.006855 -0.000216 16 H 0.004341 -0.030485 0.364577 -0.027446 0.005658 -0.000184 17 H 0.001455 -0.034318 0.370918 -0.040435 -0.003681 -0.000069 18 H -0.030598 0.372814 -0.031996 0.001881 0.003007 -0.000152 19 H -0.031996 0.372814 -0.030598 0.003007 0.001881 -0.000091 20 H 0.364577 -0.030485 0.004341 0.005658 -0.027446 0.000883 21 H 0.370918 -0.034318 0.001455 -0.003681 -0.040435 -0.006775 7 8 9 10 11 12 1 C 0.004847 -0.003929 -0.006505 -0.046102 -0.002905 0.005493 2 C -0.000195 0.000002 0.000049 0.000816 0.000816 0.004778 3 C 0.000040 -0.000191 0.000132 -0.002905 -0.046102 -0.042468 4 C -0.005032 0.004606 -0.006855 -0.051102 0.370543 0.375305 5 C -0.028371 -0.028404 -0.033476 0.370543 -0.051102 -0.038947 6 C 0.369058 0.370405 0.371368 -0.046806 -0.006857 -0.001433 7 H 0.579838 -0.032118 -0.031593 -0.003095 -0.000131 0.001665 8 H -0.032118 0.581972 -0.031860 -0.003136 -0.000016 -0.000022 9 H -0.031593 -0.031860 0.583345 0.005903 0.006125 -0.000216 10 H -0.003095 -0.003136 0.005903 0.652476 0.007369 -0.006857 11 H -0.000131 -0.000016 0.006125 0.007369 0.652476 -0.046806 12 C 0.001665 -0.000022 -0.000216 -0.006857 -0.046806 5.096366 13 H 0.003129 -0.000099 0.000148 -0.000131 -0.003095 0.369058 14 H -0.000099 0.000003 -0.000012 -0.000016 -0.003136 0.370405 15 H 0.000148 -0.000012 0.000046 0.006125 0.005903 0.371368 16 H -0.000000 0.000003 -0.000000 -0.000074 -0.007031 0.000883 17 H -0.000004 0.000005 0.000003 0.003115 0.006288 -0.006775 18 H 0.000003 0.000001 -0.000007 -0.000086 0.000713 -0.000091 19 H 0.000004 -0.000004 0.000001 0.000713 -0.000086 -0.000152 20 H -0.000171 0.001992 -0.000225 -0.007031 -0.000074 -0.000184 21 H 0.000066 -0.000192 0.006354 0.006288 0.003115 -0.000069 13 14 15 16 17 18 1 C 0.000040 -0.000191 0.000132 0.004341 0.001455 -0.030598 2 C -0.000195 0.000002 0.000049 -0.030485 -0.034318 0.372814 3 C 0.004847 -0.003929 -0.006505 0.364577 0.370918 -0.031996 4 C -0.028371 -0.028404 -0.033476 -0.027446 -0.040435 0.001881 5 C -0.005032 0.004606 -0.006855 0.005658 -0.003681 0.003007 6 C 0.001665 -0.000022 -0.000216 -0.000184 -0.000069 -0.000152 7 H 0.003129 -0.000099 0.000148 -0.000000 -0.000004 0.000003 8 H -0.000099 0.000003 -0.000012 0.000003 0.000005 0.000001 9 H 0.000148 -0.000012 0.000046 -0.000000 0.000003 -0.000007 10 H -0.000131 -0.000016 0.006125 -0.000074 0.003115 -0.000086 11 H -0.003095 -0.003136 0.005903 -0.007031 0.006288 0.000713 12 C 0.369058 0.370405 0.371368 0.000883 -0.006775 -0.000091 13 H 0.579838 -0.032118 -0.031593 -0.000171 0.000066 0.000004 14 H -0.032118 0.581972 -0.031860 0.001992 -0.000192 -0.000004 15 H -0.031593 -0.031860 0.583345 -0.000225 0.006354 0.000001 16 H -0.000171 0.001992 -0.000225 0.601138 -0.038547 -0.008072 17 H 0.000066 -0.000192 0.006354 -0.038547 0.612496 0.004626 18 H 0.000004 -0.000004 0.000001 -0.008072 0.004626 0.598931 19 H 0.000003 0.000001 -0.000007 0.003357 -0.009846 -0.038903 20 H -0.000000 0.000003 -0.000000 -0.000109 -0.000085 0.003357 21 H -0.000004 0.000005 0.000003 -0.000085 -0.000101 -0.009846 19 20 21 1 C -0.031996 0.364577 0.370918 2 C 0.372814 -0.030485 -0.034318 3 C -0.030598 0.004341 0.001455 4 C 0.003007 0.005658 -0.003681 5 C 0.001881 -0.027446 -0.040435 6 C -0.000091 0.000883 -0.006775 7 H 0.000004 -0.000171 0.000066 8 H -0.000004 0.001992 -0.000192 9 H 0.000001 -0.000225 0.006354 10 H 0.000713 -0.007031 0.006288 11 H -0.000086 -0.000074 0.003115 12 C -0.000152 -0.000184 -0.000069 13 H 0.000003 -0.000000 -0.000004 14 H 0.000001 0.000003 0.000005 15 H -0.000007 -0.000000 0.000003 16 H 0.003357 -0.000109 -0.000085 17 H -0.009846 -0.000085 -0.000101 18 H -0.038903 0.003357 -0.009846 19 H 0.598931 -0.008072 0.004626 20 H -0.008072 0.601138 -0.038547 21 H 0.004626 -0.038547 0.612496 Mulliken charges: 1 1 C -0.269107 2 C -0.276247 3 C -0.269107 4 C -0.069360 5 C -0.069360 6 C -0.451301 7 H 0.142011 8 H 0.140994 9 H 0.137273 10 H 0.113992 11 H 0.113992 12 C -0.451301 13 H 0.142011 14 H 0.140994 15 H 0.137273 16 H 0.130480 17 H 0.128726 18 H 0.134416 19 H 0.134416 20 H 0.130480 21 H 0.128726 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009902 2 C -0.007415 3 C -0.009902 4 C 0.044632 5 C 0.044632 6 C -0.031023 12 C -0.031023 Electronic spatial extent (au): = 863.1401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0183 Tot= 0.0183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6668 YY= -46.9322 ZZ= -47.0605 XY= -0.1964 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8863 YY= -0.3790 ZZ= -0.5073 XY= -0.1964 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.6599 XYY= 0.0000 XXY= -0.0000 XXZ= 1.2249 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.8215 XYZ= -0.1154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.4801 YYYY= -509.5137 ZZZZ= -576.4373 XXXY= 13.4361 XXXZ= -0.0000 YYYX= 6.0613 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -99.9770 XXZZ= -112.0223 YYZZ= -186.8106 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.7456 N-N= 3.266867335678D+02 E-N=-1.288855348708D+03 KE= 2.723875960394D+02 Symmetry A KE= 1.533773107022D+02 Symmetry B KE= 1.190102853373D+02 B after Tr= 0.001701 -0.003258 -0.001276 Rot= 1.000000 0.000560 0.000000 -0.000421 Ang= 0.08 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 C,4,B11,3,A10,2,D9,0 H,12,B12,4,A11,3,D10,0 H,12,B13,4,A12,3,D11,0 H,12,B14,4,A13,3,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,5,D15,0 H,2,B18,1,A17,5,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.5534314 B2=1.5534314 B3=1.54313644 B4=1.54527554 B5=1.52909327 B6=1.0963376 B7=1.09676893 B8=1.0980691 B9=1.10256348 B10=1.10256348 B11=1.52909327 B12=1.0963376 B13=1.09676893 B14=1.0980691 B15=1.09592779 B16=1.09859235 B17=1.09544264 B18=1.09544264 B19=1.09592779 B20=1.09859235 A1=105.67285769 A2=105.78322893 A3=102.9465689 A4=115.3133362 A5=111.80736809 A6=111.24836708 A7=110.82326791 A8=107.31265512 A9=108.36285892 A10=113.97010654 A11=111.80736809 A12=111.24836708 A13=110.82326791 A14=112.90018107 A15=110.16280138 A16=110.91605863 A17=111.50418233 A18=112.90018107 A19=110.16280138 D1=12.89165252 D2=-33.62995991 D3=166.07875102 D4=61.89482161 D5=-177.98408891 D6=-58.35231139 D7=-72.88252127 D8=79.8256031 D9=-159.24500722 D10=-179.32042482 D11=-59.19933535 D12=60.43244217 D13=136.18321577 D14=-104.72127183 D15=133.87668752 D16=-107.71041026 D17=136.18321577 D18=-104.72127183 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C7H14\BESSELMAN\30-Sep-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H14 (R,R)-1,2-dimet hylpentane\\0,1\C,-0.0106485377,0.0089654781,-0.0018201121\C,-0.016840 4008,-0.0000000002,1.5515730711\C,1.4771354059,-0.0089654779,1.9771374 141\C,2.2788329965,0.3262420956,0.7019170677\C,1.4370837601,-0.3262420 946,-0.4177253335\C,1.7913959354,0.1090335696,-1.8400910376\H,2.822236 4391,-0.1565123289,-2.1024064406\H,1.1321250018,-0.3657014511,-2.57690 21326\H,1.6863942783,1.1962040395,-1.9531873114\H,1.5770464942,-1.4171 24855,-0.3400628299\H,2.2431069157,1.4171248561,0.5458892545\C,3.74364 15298,-0.1090335679,0.7566644446\H,4.281987044,0.1565123311,-0.1607371 151\H,4.2683167846,0.3657014528,1.5946648207\H,3.823118537,-1.19620403 78,0.8889501976\H,1.6907315956,0.6843355068,2.7985801285\H,1.765174743 7,-1.0096857001,2.3271338748\H,-0.5413599187,0.8772654112,1.9456279448 \H,-0.5410910593,-0.8772654119,1.9459855639\H,-0.7404272107,-0.6843355 068,-0.4351958769\H,-0.2668564773,1.0096857003,-0.3757474771\\Version= ES64L-G16RevC.01\State=1-A\HF=-275.1876185\RMSD=2.620e-09\RMSF=2.865e- 05\Dipole=-0.0057551,0.,0.0043267\Quadrupole=-0.3341647,0.635228,-0.30 10634,0.1247471,0.0572355,0.1659309\PG=C02 [C2(C1),X(C6H14)]\\@ The archive entry for this job was punched. MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 56.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:34:29 2019. 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-13362/417767/Gau-28532.chk" ------------------------------- C7H14 (R,R)-1,2-dimethylpentane ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0106485377,0.0089654781,-0.0018201121 C,0,-0.0168404008,-0.0000000002,1.5515730711 C,0,1.4771354059,-0.0089654779,1.9771374141 C,0,2.2788329965,0.3262420956,0.7019170677 C,0,1.4370837601,-0.3262420946,-0.4177253335 C,0,1.7913959354,0.1090335696,-1.8400910376 H,0,2.8222364391,-0.1565123289,-2.1024064406 H,0,1.1321250018,-0.3657014511,-2.5769021326 H,0,1.6863942783,1.1962040395,-1.9531873114 H,0,1.5770464942,-1.417124855,-0.3400628299 H,0,2.2431069157,1.4171248561,0.5458892545 C,0,3.7436415298,-0.1090335679,0.7566644446 H,0,4.281987044,0.1565123311,-0.1607371151 H,0,4.2683167846,0.3657014528,1.5946648207 H,0,3.823118537,-1.1962040378,0.8889501976 H,0,1.6907315956,0.6843355068,2.7985801285 H,0,1.7651747437,-1.0096857001,2.3271338748 H,0,-0.5413599187,0.8772654112,1.9456279448 H,0,-0.5410910593,-0.8772654119,1.9459855639 H,0,-0.7404272107,-0.6843355068,-0.4351958769 H,0,-0.2668564773,1.0096857003,-0.3757474771 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5534 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5431 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0986 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5534 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0954 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0954 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5431 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0986 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5453 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1026 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.5291 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5291 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.1026 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0963 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(6,9) 1.0981 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0963 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0968 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0981 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 105.7832 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 112.9002 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.1628 calculate D2E/DX2 analytically ! ! A4 A(5,1,20) 112.379 calculate D2E/DX2 analytically ! ! A5 A(5,1,21) 108.9615 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.6403 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.6729 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 110.9161 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 111.5042 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 111.5042 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 110.9161 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.4192 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 105.7832 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 112.9002 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 110.1628 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 112.379 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 108.9615 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.6403 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 102.9466 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 108.3629 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 113.9701 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 107.3127 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 115.3133 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 108.5272 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 102.9466 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 113.9701 calculate D2E/DX2 analytically ! ! A27 A(1,5,10) 108.3629 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 115.3133 calculate D2E/DX2 analytically ! ! A29 A(4,5,10) 107.3127 calculate D2E/DX2 analytically ! ! A30 A(6,5,10) 108.5272 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 111.8074 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 111.2484 calculate D2E/DX2 analytically ! ! A33 A(5,6,9) 110.8233 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 107.4343 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 107.7627 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 107.5706 calculate D2E/DX2 analytically ! ! A37 A(4,12,13) 111.8074 calculate D2E/DX2 analytically ! ! A38 A(4,12,14) 111.2484 calculate D2E/DX2 analytically ! ! A39 A(4,12,15) 110.8233 calculate D2E/DX2 analytically ! ! A40 A(13,12,14) 107.4343 calculate D2E/DX2 analytically ! ! A41 A(13,12,15) 107.7627 calculate D2E/DX2 analytically ! ! A42 A(14,12,15) 107.5706 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 12.8917 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,18) 133.8767 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,19) -107.7104 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 136.1832 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -102.8317 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) 15.5812 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -104.7213 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) 16.2638 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 134.6767 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -33.63 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -159.245 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,10) 79.8256 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) -157.2505 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) 77.1345 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,10) -43.7949 calculate D2E/DX2 analytically ! ! D16 D(21,1,5,4) 84.7853 calculate D2E/DX2 analytically ! ! D17 D(21,1,5,6) -40.8297 calculate D2E/DX2 analytically ! ! D18 D(21,1,5,10) -161.7591 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 12.8917 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) 136.1832 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) -104.7213 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -107.7104 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) 15.5812 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 134.6767 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 133.8767 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) -102.8317 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) 16.2638 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -33.63 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 79.8256 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -159.245 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) -157.2505 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,11) -43.7949 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,12) 77.1345 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) 84.7853 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,11) -161.7591 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,12) -40.8297 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,1) 41.3379 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 166.0788 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) -72.8825 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,1) -72.8825 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 51.8583 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,10) 172.8971 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,1) 166.0788 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,6) -69.1804 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,10) 51.8583 calculate D2E/DX2 analytically ! ! D46 D(3,4,12,13) -179.3204 calculate D2E/DX2 analytically ! ! D47 D(3,4,12,14) -59.1993 calculate D2E/DX2 analytically ! ! D48 D(3,4,12,15) 60.4324 calculate D2E/DX2 analytically ! ! D49 D(5,4,12,13) 61.8948 calculate D2E/DX2 analytically ! ! D50 D(5,4,12,14) -177.9841 calculate D2E/DX2 analytically ! ! D51 D(5,4,12,15) -58.3523 calculate D2E/DX2 analytically ! ! D52 D(11,4,12,13) -58.4827 calculate D2E/DX2 analytically ! ! D53 D(11,4,12,14) 61.6384 calculate D2E/DX2 analytically ! ! D54 D(11,4,12,15) -178.7298 calculate D2E/DX2 analytically ! ! D55 D(1,5,6,7) -179.3204 calculate D2E/DX2 analytically ! ! D56 D(1,5,6,8) -59.1993 calculate D2E/DX2 analytically ! ! D57 D(1,5,6,9) 60.4324 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,7) 61.8948 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,8) -177.9841 calculate D2E/DX2 analytically ! ! D60 D(4,5,6,9) -58.3523 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,7) -58.4827 calculate D2E/DX2 analytically ! ! D62 D(10,5,6,8) 61.6384 calculate D2E/DX2 analytically ! ! D63 D(10,5,6,9) -178.7298 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 -0.010649 0.008965 -0.001820 2 6 0 -0.016840 -0.000000 1.551573 3 6 0 1.477135 -0.008965 1.977137 4 6 0 2.278833 0.326242 0.701917 5 6 0 1.437084 -0.326242 -0.417725 6 6 0 1.791396 0.109034 -1.840091 7 1 0 2.822236 -0.156512 -2.102406 8 1 0 1.132125 -0.365701 -2.576902 9 1 0 1.686394 1.196204 -1.953187 10 1 0 1.577046 -1.417125 -0.340063 11 1 0 2.243107 1.417125 0.545889 12 6 0 3.743642 -0.109034 0.756664 13 1 0 4.281987 0.156512 -0.160737 14 1 0 4.268317 0.365701 1.594665 15 1 0 3.823119 -1.196204 0.888950 16 1 0 1.690732 0.684336 2.798580 17 1 0 1.765175 -1.009686 2.327134 18 1 0 -0.541360 0.877265 1.945628 19 1 0 -0.541091 -0.877265 1.945986 20 1 0 -0.740427 -0.684336 -0.435196 21 1 0 -0.266856 1.009686 -0.375747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553431 0.000000 3 C 2.475903 1.553431 0.000000 4 C 2.416120 2.469507 1.543136 0.000000 5 C 1.543136 2.469507 2.416120 1.545276 0.000000 6 C 2.576163 3.845126 3.831960 2.597418 1.529093 7 H 3.530592 4.629948 4.298109 2.896993 2.187603 8 H 2.842069 4.300949 4.581001 3.541805 2.180963 9 H 2.845580 4.076182 4.116270 2.856116 2.176612 10 H 2.160768 2.850790 2.713358 2.148850 1.102563 11 H 2.713358 2.850790 2.160768 1.102563 2.148850 12 C 3.831960 3.845126 2.576163 1.529093 2.597418 13 H 4.298109 4.629948 3.530592 2.187603 2.896993 14 H 4.581001 4.300949 2.842069 2.180963 3.541805 15 H 4.116270 4.076182 2.845580 2.176612 2.856116 16 H 3.345603 2.222418 1.095928 2.206828 3.380862 17 H 3.100843 2.190100 1.098592 2.165613 2.847629 18 H 2.197306 1.095443 2.204704 3.131123 3.308793 19 H 2.204704 1.095443 2.197306 3.308793 3.131123 20 H 1.095928 2.222418 3.345603 3.380862 2.206828 21 H 1.098592 2.190100 3.100843 2.847629 2.165613 6 7 8 9 10 6 C 0.000000 7 H 1.096338 0.000000 8 H 1.096769 1.767875 0.000000 9 H 1.098069 1.772638 1.770814 0.000000 10 H 2.150625 2.499099 2.511353 3.073047 0.000000 11 H 2.758269 3.134517 3.763586 2.569848 3.043274 12 C 3.256064 3.004252 4.242471 3.644065 2.758269 13 H 3.004252 2.449273 4.004022 3.321286 3.134517 14 H 4.242471 4.004022 5.269973 4.465794 3.763586 15 H 3.644065 3.321286 4.465794 4.285668 2.569848 16 H 4.675294 5.099706 5.505491 4.779260 3.778907 17 H 4.314856 4.633154 4.986485 4.815943 2.704688 18 H 4.512604 5.363680 4.979839 4.501708 3.869917 19 H 4.554960 5.312338 4.849522 4.946162 3.162906 20 H 3.002215 3.968723 2.862671 3.424936 2.432430 21 H 2.681768 3.726106 2.948546 2.517597 3.048059 11 12 13 14 15 11 H 0.000000 12 C 2.150625 0.000000 13 H 2.499099 1.096338 0.000000 14 H 2.511353 1.096769 1.767875 0.000000 15 H 3.073047 1.098069 1.772638 1.770814 0.000000 16 H 2.432430 3.002215 3.968723 2.862671 3.424936 17 H 3.048059 2.681768 3.726106 2.948546 2.517597 18 H 3.162906 4.554960 5.312338 4.849522 4.946162 19 H 3.869917 4.512604 5.363680 4.979839 4.501708 20 H 3.778907 4.675294 5.099706 5.505491 4.779260 21 H 2.704688 4.314856 4.633154 4.986485 4.815943 16 17 18 19 20 16 H 0.000000 17 H 1.759975 0.000000 18 H 2.397286 3.004369 0.000000 19 H 2.854216 2.341297 1.754531 0.000000 20 H 4.270960 3.743576 2.854216 2.397286 0.000000 21 H 3.743576 3.938601 2.341297 3.004369 1.759975 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 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 -0.073961 1.235740 1.035326 2 6 0 0.000000 -0.000000 1.973742 3 6 0 0.073961 -1.235740 1.035326 4 6 0 0.372416 -0.676960 -0.371785 5 6 0 -0.372416 0.676960 -0.371785 6 6 0 -0.000000 1.628032 -1.509719 7 1 0 -0.237505 1.201385 -2.491310 8 1 0 -0.539644 2.579135 -1.425524 9 1 0 1.074450 1.853995 -1.493753 10 1 0 -1.451059 0.458046 -0.436989 11 1 0 1.451059 -0.458046 -0.436989 12 6 0 -0.000000 -1.628032 -1.509719 13 1 0 0.237505 -1.201385 -2.491310 14 1 0 0.539644 -2.579135 -1.425524 15 1 0 -1.074450 -1.853995 -1.493753 16 1 0 0.818275 -1.972486 1.358219 17 1 0 -0.894184 -1.754588 1.015414 18 1 0 0.875281 0.058976 2.629791 19 1 0 -0.875281 -0.058976 2.629791 20 1 0 -0.818275 1.972486 1.358219 21 1 0 0.894184 1.754588 1.015414 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0774521 2.7122444 1.5730818 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.6867335678 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 2.91D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/417767/Gau-28532.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) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=59585556. 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) = -275.187618535 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 133 NOA= 28 NOB= 28 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 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=59594154. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 8.17D-15 2.78D-09 XBig12= 4.33D+01 2.10D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.17D-15 2.78D-09 XBig12= 2.05D+00 2.52D-01. 36 vectors produced by pass 2 Test12= 8.17D-15 2.78D-09 XBig12= 3.77D-02 2.09D-02. 36 vectors produced by pass 3 Test12= 8.17D-15 2.78D-09 XBig12= 2.18D-04 1.84D-03. 36 vectors produced by pass 4 Test12= 8.17D-15 2.78D-09 XBig12= 3.72D-07 6.95D-05. 25 vectors produced by pass 5 Test12= 8.17D-15 2.78D-09 XBig12= 3.76D-10 2.27D-06. 4 vectors produced by pass 6 Test12= 8.17D-15 2.78D-09 XBig12= 3.75D-13 1.10D-07. 1 vectors produced by pass 7 Test12= 8.17D-15 2.78D-09 XBig12= 4.68D-16 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 210 with 36 vectors. Isotropic polarizability for W= 0.000000 71.47 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) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17754 -10.17734 -10.17257 -10.17078 -10.17078 Alpha occ. eigenvalues -- -10.16886 -10.16886 -0.83280 -0.73515 -0.73438 Alpha occ. eigenvalues -- -0.65869 -0.63150 -0.55462 -0.54564 -0.45964 Alpha occ. eigenvalues -- -0.45079 -0.42576 -0.42347 -0.41046 -0.38142 Alpha occ. eigenvalues -- -0.37467 -0.35643 -0.32643 -0.32352 -0.31595 Alpha occ. eigenvalues -- -0.30772 -0.30602 -0.29580 Alpha virt. eigenvalues -- 0.08500 0.10371 0.11062 0.12321 0.15095 Alpha virt. eigenvalues -- 0.15937 0.16985 0.17160 0.17544 0.18290 Alpha virt. eigenvalues -- 0.19298 0.19497 0.20222 0.22119 0.22785 Alpha virt. eigenvalues -- 0.24005 0.26726 0.26826 0.29715 0.30006 Alpha virt. eigenvalues -- 0.33086 0.50808 0.51833 0.52248 0.53563 Alpha virt. eigenvalues -- 0.55096 0.56104 0.61443 0.63645 0.65439 Alpha virt. eigenvalues -- 0.65673 0.67168 0.68696 0.71774 0.73528 Alpha virt. eigenvalues -- 0.77209 0.79283 0.81641 0.83746 0.83939 Alpha virt. eigenvalues -- 0.87371 0.87816 0.87822 0.89228 0.90372 Alpha virt. eigenvalues -- 0.90712 0.91762 0.92437 0.93547 0.94577 Alpha virt. eigenvalues -- 0.95429 0.96527 0.97065 0.97938 1.01296 Alpha virt. eigenvalues -- 1.05130 1.23156 1.30003 1.32395 1.33889 Alpha virt. eigenvalues -- 1.38105 1.57384 1.58505 1.65565 1.70494 Alpha virt. eigenvalues -- 1.73225 1.75630 1.80833 1.81912 1.86762 Alpha virt. eigenvalues -- 1.87417 1.89838 1.93203 1.97549 1.97622 Alpha virt. eigenvalues -- 1.99164 2.02337 2.04097 2.09680 2.09866 Alpha virt. eigenvalues -- 2.15647 2.17337 2.20615 2.21892 2.25910 Alpha virt. eigenvalues -- 2.30282 2.37725 2.38278 2.39493 2.43096 Alpha virt. eigenvalues -- 2.50300 2.56774 2.58924 2.66603 2.69641 Alpha virt. eigenvalues -- 2.75438 2.77303 2.87536 4.14052 4.23901 Alpha virt. eigenvalues -- 4.24835 4.31641 4.43197 4.63936 4.66573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.053831 0.369413 -0.068788 -0.063871 0.391413 -0.042468 2 C 0.369413 5.031960 0.369413 -0.060731 -0.060731 0.004778 3 C -0.068788 0.369413 5.053831 0.391413 -0.063871 0.005493 4 C -0.063871 -0.060731 0.391413 4.904346 0.400954 -0.038947 5 C 0.391413 -0.060731 -0.063871 0.400954 4.904346 0.375305 6 C -0.042468 0.004778 0.005493 -0.038947 0.375305 5.096365 7 H 0.004847 -0.000195 0.000040 -0.005032 -0.028371 0.369058 8 H -0.003929 0.000002 -0.000191 0.004606 -0.028404 0.370405 9 H -0.006505 0.000049 0.000132 -0.006855 -0.033476 0.371368 10 H -0.046102 0.000816 -0.002905 -0.051102 0.370543 -0.046806 11 H -0.002905 0.000816 -0.046102 0.370543 -0.051102 -0.006857 12 C 0.005493 0.004778 -0.042468 0.375305 -0.038947 -0.001433 13 H 0.000040 -0.000195 0.004847 -0.028371 -0.005032 0.001665 14 H -0.000191 0.000002 -0.003929 -0.028404 0.004606 -0.000022 15 H 0.000132 0.000049 -0.006505 -0.033476 -0.006855 -0.000216 16 H 0.004341 -0.030485 0.364577 -0.027446 0.005658 -0.000184 17 H 0.001455 -0.034318 0.370918 -0.040435 -0.003681 -0.000069 18 H -0.030598 0.372814 -0.031996 0.001881 0.003007 -0.000152 19 H -0.031996 0.372814 -0.030598 0.003007 0.001881 -0.000091 20 H 0.364577 -0.030485 0.004341 0.005658 -0.027446 0.000883 21 H 0.370918 -0.034318 0.001455 -0.003681 -0.040435 -0.006775 7 8 9 10 11 12 1 C 0.004847 -0.003929 -0.006505 -0.046102 -0.002905 0.005493 2 C -0.000195 0.000002 0.000049 0.000816 0.000816 0.004778 3 C 0.000040 -0.000191 0.000132 -0.002905 -0.046102 -0.042468 4 C -0.005032 0.004606 -0.006855 -0.051102 0.370543 0.375305 5 C -0.028371 -0.028404 -0.033476 0.370543 -0.051102 -0.038947 6 C 0.369058 0.370405 0.371368 -0.046806 -0.006857 -0.001433 7 H 0.579838 -0.032118 -0.031593 -0.003095 -0.000131 0.001665 8 H -0.032118 0.581972 -0.031860 -0.003136 -0.000016 -0.000022 9 H -0.031593 -0.031860 0.583345 0.005903 0.006125 -0.000216 10 H -0.003095 -0.003136 0.005903 0.652476 0.007369 -0.006857 11 H -0.000131 -0.000016 0.006125 0.007369 0.652476 -0.046806 12 C 0.001665 -0.000022 -0.000216 -0.006857 -0.046806 5.096365 13 H 0.003129 -0.000099 0.000148 -0.000131 -0.003095 0.369058 14 H -0.000099 0.000003 -0.000012 -0.000016 -0.003136 0.370405 15 H 0.000148 -0.000012 0.000046 0.006125 0.005903 0.371368 16 H -0.000000 0.000003 -0.000000 -0.000074 -0.007031 0.000883 17 H -0.000004 0.000005 0.000003 0.003115 0.006288 -0.006775 18 H 0.000003 0.000001 -0.000007 -0.000086 0.000713 -0.000091 19 H 0.000004 -0.000004 0.000001 0.000713 -0.000086 -0.000152 20 H -0.000171 0.001992 -0.000225 -0.007031 -0.000074 -0.000184 21 H 0.000066 -0.000192 0.006354 0.006288 0.003115 -0.000069 13 14 15 16 17 18 1 C 0.000040 -0.000191 0.000132 0.004341 0.001455 -0.030598 2 C -0.000195 0.000002 0.000049 -0.030485 -0.034318 0.372814 3 C 0.004847 -0.003929 -0.006505 0.364577 0.370918 -0.031996 4 C -0.028371 -0.028404 -0.033476 -0.027446 -0.040435 0.001881 5 C -0.005032 0.004606 -0.006855 0.005658 -0.003681 0.003007 6 C 0.001665 -0.000022 -0.000216 -0.000184 -0.000069 -0.000152 7 H 0.003129 -0.000099 0.000148 -0.000000 -0.000004 0.000003 8 H -0.000099 0.000003 -0.000012 0.000003 0.000005 0.000001 9 H 0.000148 -0.000012 0.000046 -0.000000 0.000003 -0.000007 10 H -0.000131 -0.000016 0.006125 -0.000074 0.003115 -0.000086 11 H -0.003095 -0.003136 0.005903 -0.007031 0.006288 0.000713 12 C 0.369058 0.370405 0.371368 0.000883 -0.006775 -0.000091 13 H 0.579838 -0.032118 -0.031593 -0.000171 0.000066 0.000004 14 H -0.032118 0.581972 -0.031860 0.001992 -0.000192 -0.000004 15 H -0.031593 -0.031860 0.583345 -0.000225 0.006354 0.000001 16 H -0.000171 0.001992 -0.000225 0.601138 -0.038547 -0.008072 17 H 0.000066 -0.000192 0.006354 -0.038547 0.612496 0.004626 18 H 0.000004 -0.000004 0.000001 -0.008072 0.004626 0.598931 19 H 0.000003 0.000001 -0.000007 0.003357 -0.009846 -0.038903 20 H -0.000000 0.000003 -0.000000 -0.000109 -0.000085 0.003357 21 H -0.000004 0.000005 0.000003 -0.000085 -0.000101 -0.009846 19 20 21 1 C -0.031996 0.364577 0.370918 2 C 0.372814 -0.030485 -0.034318 3 C -0.030598 0.004341 0.001455 4 C 0.003007 0.005658 -0.003681 5 C 0.001881 -0.027446 -0.040435 6 C -0.000091 0.000883 -0.006775 7 H 0.000004 -0.000171 0.000066 8 H -0.000004 0.001992 -0.000192 9 H 0.000001 -0.000225 0.006354 10 H 0.000713 -0.007031 0.006288 11 H -0.000086 -0.000074 0.003115 12 C -0.000152 -0.000184 -0.000069 13 H 0.000003 -0.000000 -0.000004 14 H 0.000001 0.000003 0.000005 15 H -0.000007 -0.000000 0.000003 16 H 0.003357 -0.000109 -0.000085 17 H -0.009846 -0.000085 -0.000101 18 H -0.038903 0.003357 -0.009846 19 H 0.598931 -0.008072 0.004626 20 H -0.008072 0.601138 -0.038547 21 H 0.004626 -0.038547 0.612496 Mulliken charges: 1 1 C -0.269107 2 C -0.276247 3 C -0.269107 4 C -0.069360 5 C -0.069360 6 C -0.451301 7 H 0.142011 8 H 0.140994 9 H 0.137273 10 H 0.113992 11 H 0.113992 12 C -0.451301 13 H 0.142011 14 H 0.140994 15 H 0.137273 16 H 0.130480 17 H 0.128726 18 H 0.134416 19 H 0.134416 20 H 0.130480 21 H 0.128726 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009902 2 C -0.007415 3 C -0.009902 4 C 0.044632 5 C 0.044632 6 C -0.031023 12 C -0.031023 APT charges: 1 1 C 0.092350 2 C 0.103099 3 C 0.092350 4 C 0.101053 5 C 0.101053 6 C 0.084667 7 H -0.031229 8 H -0.035120 9 H -0.028850 10 H -0.073622 11 H -0.073622 12 C 0.084667 13 H -0.031229 14 H -0.035120 15 H -0.028850 16 H -0.054686 17 H -0.050334 18 H -0.055778 19 H -0.055778 20 H -0.054686 21 H -0.050334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012671 2 C -0.008457 3 C -0.012671 4 C 0.027431 5 C 0.027431 6 C -0.010531 12 C -0.010531 Electronic spatial extent (au): = 863.1401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0183 Tot= 0.0183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6668 YY= -46.9321 ZZ= -47.0605 XY= -0.1964 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8863 YY= -0.3790 ZZ= -0.5073 XY= -0.1964 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.6599 XYY= -0.0000 XXY= -0.0000 XXZ= 1.2249 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.8215 XYZ= -0.1154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.4801 YYYY= -509.5137 ZZZZ= -576.4373 XXXY= 13.4361 XXXZ= -0.0000 YYYX= 6.0613 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -99.9770 XXZZ= -112.0223 YYZZ= -186.8106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.7456 N-N= 3.266867335678D+02 E-N=-1.288855349818D+03 KE= 2.723875963366D+02 Symmetry A KE= 1.533773108104D+02 Symmetry B KE= 1.190102855263D+02 Exact polarizability: 63.868 -0.923 74.701 0.000 -0.000 75.844 Approx polarizability: 98.034 0.124 95.963 0.000 -0.000 95.334 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 --- -16.6761 -8.1285 -7.4154 -0.0007 -0.0003 0.0004 Low frequencies --- 44.5381 135.3438 226.1779 Diagonal vibrational polarizability: 0.9273382 0.7939534 0.6144474 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B A B Frequencies -- 44.4077 135.3438 226.1762 Red. masses -- 1.6234 2.1678 1.0457 Frc consts -- 0.0019 0.0234 0.0315 IR Inten -- 0.0003 0.0128 0.0419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.01 0.16 0.01 -0.00 0.01 -0.00 0.01 2 6 0.16 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 3 6 -0.11 0.01 -0.01 -0.16 -0.01 -0.00 0.01 -0.00 -0.01 4 6 -0.01 -0.01 0.02 -0.00 -0.00 0.04 0.03 -0.00 -0.00 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.04 0.03 -0.00 0.00 6 6 0.04 -0.00 0.01 -0.15 -0.03 -0.04 -0.03 0.01 -0.01 7 1 0.10 0.00 -0.01 -0.33 -0.05 0.01 0.32 -0.17 -0.01 8 1 0.03 -0.01 -0.01 -0.11 -0.02 0.03 -0.35 -0.16 -0.22 9 1 0.04 0.01 0.07 -0.14 -0.06 -0.23 -0.10 0.35 0.20 10 1 -0.01 -0.02 -0.08 -0.00 -0.00 0.17 0.03 -0.03 0.01 11 1 -0.01 -0.02 0.08 0.00 0.00 0.17 0.03 -0.03 -0.01 12 6 0.04 -0.00 -0.01 0.15 0.03 -0.04 -0.03 0.01 0.01 13 1 0.10 0.00 0.01 0.33 0.05 0.01 0.32 -0.17 0.01 14 1 0.03 -0.01 0.01 0.11 0.02 0.03 -0.35 -0.16 0.22 15 1 0.04 0.01 -0.07 0.14 0.06 -0.23 -0.10 0.35 -0.20 16 1 -0.27 -0.16 -0.02 -0.30 -0.14 0.02 0.00 -0.01 -0.00 17 1 -0.23 0.23 -0.02 -0.25 0.16 -0.07 0.01 0.00 -0.02 18 1 0.39 0.01 -0.30 0.01 -0.12 0.01 -0.01 -0.01 0.01 19 1 0.39 0.01 0.30 -0.01 0.12 0.01 -0.01 -0.01 -0.01 20 1 -0.27 -0.16 0.02 0.30 0.14 0.02 0.00 -0.01 0.00 21 1 -0.23 0.23 0.02 0.25 -0.16 -0.07 0.01 0.00 0.02 4 5 6 A A B Frequencies -- 236.0524 252.1112 328.4249 Red. masses -- 1.0630 2.3509 2.0616 Frc consts -- 0.0349 0.0880 0.1310 IR Inten -- 0.0047 0.0005 0.0946 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.01 0.03 -0.02 -0.04 -0.04 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.05 -0.00 0.00 3 6 -0.04 0.00 -0.01 -0.03 0.02 -0.04 -0.04 0.00 0.00 4 6 -0.01 -0.00 -0.00 -0.00 -0.01 -0.05 0.19 -0.05 0.02 5 6 0.01 0.00 -0.00 0.00 0.01 -0.05 0.19 -0.05 -0.02 6 6 -0.01 0.02 0.01 -0.03 0.21 0.09 -0.07 0.04 -0.03 7 1 0.35 -0.12 -0.01 -0.11 0.44 0.01 -0.29 0.11 -0.01 8 1 -0.31 -0.13 -0.19 -0.01 0.21 0.36 -0.13 -0.01 0.18 9 1 -0.08 0.35 0.24 -0.03 0.19 0.08 -0.09 0.13 -0.28 10 1 0.00 0.01 0.01 0.00 0.03 -0.05 0.21 -0.19 -0.03 11 1 -0.00 -0.01 0.01 -0.00 -0.03 -0.05 0.21 -0.19 0.03 12 6 0.01 -0.02 0.01 0.03 -0.21 0.09 -0.07 0.04 0.03 13 1 -0.35 0.12 -0.01 0.11 -0.44 0.01 -0.29 0.11 0.01 14 1 0.31 0.13 -0.19 0.01 -0.21 0.36 -0.13 -0.01 -0.18 15 1 0.08 -0.35 0.24 0.03 -0.19 0.08 -0.09 0.13 0.28 16 1 -0.09 -0.04 0.00 -0.06 -0.02 -0.05 -0.20 -0.11 0.13 17 1 -0.07 0.05 -0.03 -0.05 0.06 -0.06 -0.11 0.14 -0.16 18 1 0.00 -0.03 -0.00 0.00 -0.02 -0.04 -0.04 -0.01 -0.00 19 1 -0.00 0.03 -0.00 -0.00 0.02 -0.04 -0.04 -0.01 0.00 20 1 0.09 0.04 0.00 0.06 0.02 -0.05 -0.20 -0.11 -0.13 21 1 0.07 -0.05 -0.03 0.05 -0.06 -0.06 -0.11 0.14 0.16 7 8 9 B A B Frequencies -- 358.0618 493.1421 521.7627 Red. masses -- 2.3262 2.3046 3.3467 Frc consts -- 0.1757 0.3302 0.5368 IR Inten -- 0.1238 0.0035 0.6431 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.13 0.00 -0.05 -0.10 0.00 0.13 0.10 2 6 0.01 0.12 -0.00 0.00 -0.00 -0.07 -0.03 0.11 0.00 3 6 0.01 -0.01 0.13 -0.00 0.05 -0.10 0.00 0.13 -0.10 4 6 -0.02 -0.13 0.03 0.11 0.09 0.00 0.05 -0.03 -0.14 5 6 -0.02 -0.13 -0.03 -0.11 -0.09 0.00 0.05 -0.03 0.14 6 6 -0.00 0.04 0.13 0.01 -0.10 0.12 -0.01 -0.14 0.17 7 1 0.09 0.27 0.01 0.12 0.01 0.05 -0.01 -0.23 0.20 8 1 -0.06 -0.01 0.33 0.12 -0.03 0.12 0.03 -0.11 0.07 9 1 -0.02 0.11 0.27 0.03 -0.23 0.31 -0.00 -0.19 0.15 10 1 -0.02 -0.14 -0.05 -0.08 -0.22 -0.00 0.05 -0.06 0.26 11 1 -0.02 -0.14 0.05 0.08 0.22 -0.00 0.05 -0.06 -0.26 12 6 -0.00 0.04 -0.13 -0.01 0.10 0.12 -0.01 -0.14 -0.17 13 1 0.09 0.27 -0.01 -0.12 -0.01 0.05 -0.01 -0.23 -0.20 14 1 -0.06 -0.01 -0.33 -0.12 0.03 0.12 0.03 -0.11 -0.07 15 1 -0.02 0.11 -0.27 -0.03 0.23 0.31 -0.00 -0.19 -0.15 16 1 0.06 0.07 0.20 -0.18 -0.11 -0.05 -0.14 0.03 0.01 17 1 0.03 -0.05 0.24 -0.09 0.22 -0.28 -0.07 0.27 -0.17 18 1 0.00 0.19 0.00 0.00 0.00 -0.07 -0.10 0.04 0.11 19 1 0.00 0.19 -0.00 -0.00 -0.00 -0.07 -0.10 0.04 -0.11 20 1 0.06 0.07 -0.20 0.18 0.11 -0.05 -0.14 0.03 -0.01 21 1 0.03 -0.05 -0.24 0.09 -0.22 -0.28 -0.07 0.27 0.17 10 11 12 A B A Frequencies -- 623.7533 774.9733 778.5022 Red. masses -- 3.1145 1.1822 2.4402 Frc consts -- 0.7139 0.4183 0.8713 IR Inten -- 0.4128 0.9623 0.0064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.17 0.06 0.04 -0.00 -0.00 -0.04 0.12 0.05 2 6 0.00 0.00 0.28 0.08 -0.01 0.00 0.00 -0.00 -0.06 3 6 0.03 0.17 0.06 0.04 -0.00 0.00 0.04 -0.12 0.05 4 6 0.06 0.04 -0.09 -0.03 -0.02 0.02 0.15 -0.09 0.04 5 6 -0.06 -0.04 -0.09 -0.03 -0.02 -0.02 -0.15 0.09 0.04 6 6 0.01 0.04 -0.09 -0.00 0.01 -0.03 -0.01 0.08 -0.06 7 1 0.03 0.05 -0.10 0.05 0.08 -0.07 0.12 0.01 -0.07 8 1 0.06 0.07 -0.12 0.01 0.02 0.01 0.19 0.22 -0.29 9 1 0.03 -0.01 -0.06 0.00 0.00 0.05 0.03 -0.15 0.11 10 1 -0.04 -0.09 -0.20 -0.04 0.03 0.01 -0.13 -0.03 0.05 11 1 0.04 0.09 -0.20 -0.04 0.03 -0.01 0.13 0.03 0.05 12 6 -0.01 -0.04 -0.09 -0.00 0.01 0.03 0.01 -0.08 -0.06 13 1 -0.03 -0.05 -0.10 0.05 0.08 0.07 -0.12 -0.01 -0.07 14 1 -0.06 -0.07 -0.12 0.01 0.02 -0.01 -0.19 -0.22 -0.29 15 1 -0.03 0.01 -0.06 0.00 0.00 -0.05 -0.03 0.15 0.11 16 1 -0.20 -0.07 0.05 -0.18 -0.26 -0.08 -0.17 -0.24 0.28 17 1 -0.10 0.42 -0.06 -0.12 0.29 0.01 -0.06 0.07 -0.11 18 1 0.01 0.11 0.26 -0.25 -0.00 0.45 -0.01 0.03 -0.04 19 1 -0.01 -0.11 0.26 -0.25 -0.00 -0.45 0.01 -0.03 -0.04 20 1 0.20 0.07 0.05 -0.18 -0.26 0.08 0.17 0.24 0.28 21 1 0.10 -0.42 -0.06 -0.12 0.29 -0.01 0.06 -0.07 -0.11 13 14 15 A B A Frequencies -- 877.9753 893.4258 907.6061 Red. masses -- 1.5604 2.0505 2.1958 Frc consts -- 0.7087 0.9643 1.0657 IR Inten -- 0.4532 0.4694 0.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.01 0.01 0.11 0.12 -0.06 0.18 -0.05 2 6 -0.00 0.00 0.10 -0.02 -0.02 0.00 -0.00 0.00 0.16 3 6 -0.09 -0.05 0.01 0.01 0.11 -0.12 0.06 -0.18 -0.05 4 6 0.04 0.06 -0.05 -0.03 -0.10 0.06 -0.03 0.03 -0.01 5 6 -0.04 -0.06 -0.05 -0.03 -0.10 -0.06 0.03 -0.03 -0.01 6 6 -0.03 -0.01 -0.04 -0.00 -0.02 -0.08 0.02 -0.04 -0.00 7 1 0.17 0.21 -0.18 0.13 0.36 -0.28 -0.04 0.12 -0.05 8 1 0.10 0.06 0.05 0.01 -0.04 0.21 -0.10 -0.12 0.22 9 1 -0.01 -0.12 0.25 -0.02 0.03 0.17 -0.01 0.13 -0.05 10 1 -0.03 -0.13 0.14 -0.02 -0.14 0.02 0.03 -0.00 -0.10 11 1 0.03 0.13 0.14 -0.02 -0.14 -0.02 -0.03 0.00 -0.10 12 6 0.03 0.01 -0.04 -0.00 -0.02 0.08 -0.02 0.04 -0.00 13 1 -0.17 -0.21 -0.18 0.13 0.36 0.28 0.04 -0.12 -0.05 14 1 -0.10 -0.06 0.05 0.01 -0.04 -0.21 0.10 0.12 0.22 15 1 0.01 0.12 0.25 -0.02 0.03 -0.17 0.01 -0.13 -0.05 16 1 0.16 0.17 -0.05 0.10 0.19 -0.15 -0.10 -0.43 -0.24 17 1 0.07 -0.34 0.05 0.08 -0.02 -0.11 -0.07 0.05 -0.14 18 1 0.02 -0.23 0.10 0.05 -0.20 -0.07 -0.00 0.14 0.16 19 1 -0.02 0.23 0.10 0.05 -0.20 0.07 0.00 -0.14 0.16 20 1 -0.16 -0.17 -0.05 0.10 0.19 0.15 0.10 0.43 -0.24 21 1 -0.07 0.34 0.05 0.08 -0.02 0.11 0.07 -0.05 -0.14 16 17 18 B A B Frequencies -- 963.7649 975.3707 1001.7522 Red. masses -- 1.2760 1.6854 1.5212 Frc consts -- 0.6983 0.9447 0.8994 IR Inten -- 0.6214 1.0271 2.6700 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.05 0.01 -0.01 -0.11 0.05 0.04 -0.06 2 6 -0.06 -0.03 0.00 0.00 0.00 0.13 -0.05 -0.10 0.00 3 6 0.05 -0.01 0.05 -0.01 0.01 -0.11 0.05 0.04 0.06 4 6 0.01 0.00 -0.03 0.00 -0.05 0.03 -0.02 0.04 0.04 5 6 0.01 0.00 0.03 -0.00 0.05 0.03 -0.02 0.04 -0.04 6 6 -0.05 0.03 -0.04 -0.02 0.06 0.05 0.03 -0.07 0.02 7 1 0.17 0.08 -0.11 -0.02 -0.28 0.19 -0.08 0.08 -0.01 8 1 0.17 0.16 -0.13 0.10 0.16 -0.33 -0.16 -0.19 0.27 9 1 -0.00 -0.19 0.24 0.02 -0.14 -0.03 -0.02 0.16 -0.05 10 1 -0.00 -0.05 0.35 -0.01 0.07 0.11 -0.10 0.41 0.03 11 1 -0.00 -0.05 -0.35 0.01 -0.07 0.11 -0.10 0.41 -0.03 12 6 -0.05 0.03 0.04 0.02 -0.06 0.05 0.03 -0.07 -0.02 13 1 0.17 0.08 0.11 0.02 0.28 0.19 -0.08 0.08 0.01 14 1 0.17 0.16 0.13 -0.10 -0.16 -0.33 -0.16 -0.19 -0.27 15 1 -0.00 -0.19 -0.24 -0.02 0.14 -0.03 -0.02 0.16 0.05 16 1 -0.12 -0.11 0.23 0.11 0.03 -0.35 -0.10 -0.06 0.18 17 1 -0.01 0.10 -0.18 0.05 -0.11 -0.11 -0.00 0.14 -0.14 18 1 0.07 0.01 -0.18 0.02 -0.01 0.11 0.05 -0.13 -0.13 19 1 0.07 0.01 0.18 -0.02 0.01 0.11 0.05 -0.13 0.13 20 1 -0.12 -0.11 -0.23 -0.11 -0.03 -0.35 -0.10 -0.06 -0.18 21 1 -0.01 0.10 0.18 -0.05 0.11 -0.11 -0.00 0.14 0.14 19 20 21 B A A Frequencies -- 1030.0123 1049.5273 1101.1118 Red. masses -- 2.2897 1.2156 2.5357 Frc consts -- 1.4313 0.7889 1.8114 IR Inten -- 1.7533 0.6348 0.1147 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.10 -0.02 -0.03 -0.01 -0.01 -0.04 -0.05 2 6 -0.06 0.21 -0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.01 3 6 0.04 -0.12 -0.10 0.02 0.03 -0.01 0.01 0.04 -0.05 4 6 -0.04 -0.04 -0.03 -0.05 0.00 0.04 0.02 0.10 0.19 5 6 -0.04 -0.04 0.03 0.05 -0.00 0.04 -0.02 -0.10 0.19 6 6 0.04 -0.00 -0.04 -0.04 0.00 -0.04 0.09 0.06 -0.10 7 1 -0.04 0.11 -0.08 0.14 0.13 -0.14 -0.03 0.14 -0.10 8 1 -0.09 -0.09 0.11 0.10 0.07 0.01 -0.05 -0.02 0.02 9 1 0.01 0.17 -0.12 -0.01 -0.10 0.19 0.05 0.27 -0.25 10 1 -0.10 0.26 0.11 0.03 -0.00 0.33 0.01 -0.25 0.23 11 1 -0.10 0.26 -0.11 -0.03 0.00 0.33 -0.01 0.25 0.23 12 6 0.04 -0.00 0.04 0.04 -0.00 -0.04 -0.09 -0.06 -0.10 13 1 -0.04 0.11 0.08 -0.14 -0.13 -0.14 0.03 -0.14 -0.10 14 1 -0.09 -0.09 -0.11 -0.10 -0.07 0.01 0.05 0.02 0.02 15 1 0.01 0.17 0.12 0.01 0.10 0.19 -0.05 -0.27 -0.25 16 1 -0.05 -0.19 -0.04 0.01 -0.09 -0.23 0.04 0.07 -0.05 17 1 -0.01 -0.03 -0.24 -0.06 0.17 0.25 0.06 -0.04 -0.33 18 1 0.05 0.37 -0.15 -0.02 0.32 -0.03 0.02 -0.16 -0.02 19 1 0.05 0.37 0.15 0.02 -0.32 -0.03 -0.02 0.16 -0.02 20 1 -0.05 -0.19 0.04 -0.01 0.09 -0.23 -0.04 -0.07 -0.05 21 1 -0.01 -0.03 0.24 0.06 -0.17 0.25 -0.06 0.04 -0.33 22 23 24 B A B Frequencies -- 1108.1527 1173.1614 1177.6931 Red. masses -- 2.0566 1.9889 2.0383 Frc consts -- 1.4880 1.6128 1.6657 IR Inten -- 0.7653 0.5604 0.3976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 -0.00 0.01 0.05 0.09 0.10 0.02 0.03 2 6 -0.00 0.03 0.00 -0.00 0.00 -0.07 -0.09 0.03 0.00 3 6 -0.00 -0.05 0.00 -0.01 -0.05 0.09 0.10 0.02 -0.03 4 6 0.06 0.13 0.10 -0.05 0.15 -0.04 -0.03 -0.06 0.13 5 6 0.06 0.13 -0.10 0.05 -0.15 -0.04 -0.03 -0.06 -0.13 6 6 -0.07 -0.09 0.02 0.00 0.07 0.03 -0.02 0.05 0.07 7 1 0.09 0.10 -0.09 -0.00 -0.22 0.15 -0.04 -0.25 0.20 8 1 0.05 -0.04 0.21 0.04 0.12 -0.28 0.01 0.09 -0.24 9 1 -0.06 -0.18 0.34 0.04 -0.09 -0.14 0.02 -0.15 -0.07 10 1 0.10 -0.07 -0.15 0.10 -0.39 -0.10 -0.02 -0.04 -0.34 11 1 0.10 -0.07 0.15 -0.10 0.39 -0.10 -0.02 -0.04 0.34 12 6 -0.07 -0.09 -0.02 -0.00 -0.07 0.03 -0.02 0.05 -0.07 13 1 0.09 0.10 0.09 0.00 0.22 0.15 -0.04 -0.25 -0.20 14 1 0.05 -0.04 -0.21 -0.04 -0.12 -0.28 0.01 0.09 0.24 15 1 -0.06 -0.18 -0.34 -0.04 0.09 -0.14 0.02 -0.15 0.07 16 1 0.06 -0.12 -0.31 0.00 -0.15 -0.18 -0.05 -0.14 -0.07 17 1 0.01 -0.06 -0.10 -0.06 0.04 0.14 0.02 0.19 -0.17 18 1 -0.01 0.24 -0.01 -0.01 -0.01 -0.06 0.06 -0.09 -0.19 19 1 -0.01 0.24 0.01 0.01 0.01 -0.06 0.06 -0.09 0.19 20 1 0.06 -0.12 0.31 -0.00 0.15 -0.18 -0.05 -0.14 0.07 21 1 0.01 -0.06 0.10 0.06 -0.04 0.14 0.02 0.19 0.17 25 26 27 B A A Frequencies -- 1222.1539 1247.4940 1289.3722 Red. masses -- 1.3817 1.6365 1.1786 Frc consts -- 1.2160 1.5005 1.1544 IR Inten -- 0.1216 0.0465 0.1085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.05 0.08 0.01 -0.01 0.03 0.02 -0.04 2 6 0.10 0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 3 6 -0.03 -0.03 -0.05 -0.08 -0.01 -0.01 -0.03 -0.02 -0.04 4 6 0.02 0.00 0.06 0.13 0.02 -0.02 -0.06 0.02 0.00 5 6 0.02 0.00 -0.06 -0.13 -0.02 -0.02 0.06 -0.02 0.00 6 6 -0.04 -0.00 0.01 0.07 0.00 0.02 -0.02 0.01 0.00 7 1 0.04 -0.03 0.01 -0.13 -0.01 0.07 0.05 -0.04 0.01 8 1 0.04 0.04 -0.04 -0.11 -0.10 0.01 0.03 0.04 -0.02 9 1 -0.02 -0.10 0.09 0.03 0.16 -0.20 0.00 -0.06 0.02 10 1 -0.03 0.23 -0.08 -0.14 0.03 0.11 0.09 -0.16 -0.02 11 1 -0.03 0.23 0.08 0.14 -0.03 0.11 -0.09 0.16 -0.02 12 6 -0.04 -0.00 -0.01 -0.07 -0.00 0.02 0.02 -0.01 0.00 13 1 0.04 -0.03 -0.01 0.13 0.01 0.07 -0.05 0.04 0.01 14 1 0.04 0.04 0.04 0.11 0.10 0.01 -0.03 -0.04 -0.02 15 1 -0.02 -0.10 -0.09 -0.03 -0.16 -0.20 -0.00 0.06 0.02 16 1 -0.03 0.19 0.46 0.06 0.08 -0.10 -0.06 0.15 0.40 17 1 0.04 -0.17 -0.21 -0.04 -0.09 0.29 0.03 -0.13 -0.21 18 1 -0.03 -0.19 0.19 -0.04 0.46 0.01 -0.03 0.44 0.04 19 1 -0.03 -0.19 -0.19 0.04 -0.46 0.01 0.03 -0.44 0.04 20 1 -0.03 0.19 -0.46 -0.06 -0.08 -0.10 0.06 -0.15 0.40 21 1 0.04 -0.17 0.21 0.04 0.09 0.29 -0.03 0.13 -0.21 28 29 30 B B A Frequencies -- 1295.6946 1336.9084 1340.2844 Red. masses -- 1.3879 1.2354 1.3126 Frc consts -- 1.3728 1.3010 1.3893 IR Inten -- 0.2511 3.1042 1.9785 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.07 -0.01 -0.01 0.01 -0.05 0.02 -0.08 2 6 -0.05 0.01 0.00 -0.05 0.05 -0.00 -0.00 -0.00 0.04 3 6 0.05 -0.04 -0.07 -0.01 -0.01 -0.01 0.05 -0.02 -0.08 4 6 -0.02 0.06 -0.04 0.07 -0.04 -0.01 -0.01 0.01 -0.05 5 6 -0.02 0.06 0.04 0.07 -0.04 0.01 0.01 -0.01 -0.05 6 6 0.00 -0.03 -0.02 -0.04 0.00 -0.00 0.03 0.02 0.01 7 1 -0.00 0.08 -0.06 0.11 0.01 -0.04 -0.05 -0.08 0.07 8 1 0.00 -0.03 0.08 0.08 0.07 -0.03 -0.06 -0.04 0.00 9 1 -0.01 0.04 0.05 -0.02 -0.07 0.05 0.03 0.00 -0.06 10 1 0.06 -0.23 -0.28 -0.03 0.44 0.00 0.00 -0.12 0.39 11 1 0.06 -0.23 0.28 -0.03 0.44 -0.00 -0.00 0.12 0.39 12 6 0.00 -0.03 0.02 -0.04 0.00 0.00 -0.03 -0.02 0.01 13 1 -0.00 0.08 0.06 0.11 0.01 0.04 0.05 0.08 0.07 14 1 0.00 -0.03 -0.08 0.08 0.07 0.03 0.06 0.04 0.00 15 1 -0.01 0.04 -0.05 -0.02 -0.07 -0.05 -0.03 -0.00 -0.06 16 1 -0.09 0.00 0.35 0.03 -0.05 -0.18 -0.08 0.02 0.34 17 1 -0.07 0.18 0.38 -0.07 0.08 0.38 -0.04 0.13 0.32 18 1 0.02 -0.10 -0.08 0.02 -0.24 -0.06 0.02 -0.24 0.04 19 1 0.02 -0.10 0.08 0.02 -0.24 0.06 -0.02 0.24 0.04 20 1 -0.09 0.00 -0.35 0.03 -0.05 0.18 0.08 -0.02 0.34 21 1 -0.07 0.18 -0.38 -0.07 0.08 -0.38 0.04 -0.13 0.32 31 32 33 B A B Frequencies -- 1342.5446 1360.9777 1392.1925 Red. masses -- 1.3994 1.2763 1.5146 Frc consts -- 1.4861 1.3929 1.7296 IR Inten -- 2.1854 1.3247 0.0148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.05 -0.02 -0.00 0.06 -0.01 -0.01 0.07 2 6 0.01 -0.15 -0.00 0.00 -0.00 -0.02 -0.01 -0.04 -0.00 3 6 -0.00 0.03 -0.05 0.02 0.00 0.06 -0.01 -0.01 -0.07 4 6 0.02 -0.04 -0.02 -0.01 0.06 -0.06 0.01 0.02 0.13 5 6 0.02 -0.04 0.02 0.01 -0.06 -0.06 0.01 0.02 -0.13 6 6 -0.03 0.01 0.00 0.01 0.01 0.01 0.03 0.01 0.02 7 1 0.07 0.02 -0.03 0.01 -0.04 0.03 -0.06 -0.10 0.09 8 1 0.06 0.06 -0.07 -0.05 -0.02 -0.03 -0.10 -0.06 0.02 9 1 -0.01 -0.05 0.01 0.02 -0.05 -0.06 0.04 -0.04 -0.04 10 1 -0.02 0.24 -0.21 -0.11 0.39 0.42 -0.02 -0.06 0.54 11 1 -0.02 0.24 0.21 0.11 -0.39 0.42 -0.02 -0.06 -0.54 12 6 -0.03 0.01 -0.00 -0.01 -0.01 0.01 0.03 0.01 -0.02 13 1 0.07 0.02 0.03 -0.01 0.04 0.03 -0.06 -0.10 -0.09 14 1 0.06 0.06 0.07 0.05 0.02 -0.03 -0.10 -0.06 -0.02 15 1 -0.01 -0.05 -0.01 -0.02 0.05 -0.06 0.04 -0.04 0.04 16 1 -0.01 0.10 0.12 -0.01 -0.05 0.00 -0.00 0.07 0.09 17 1 0.00 0.03 0.08 0.05 -0.04 -0.36 -0.06 0.07 0.32 18 1 -0.03 0.57 -0.01 -0.02 0.04 0.00 -0.01 0.13 -0.01 19 1 -0.03 0.57 0.01 0.02 -0.04 0.00 -0.01 0.13 0.01 20 1 -0.01 0.10 -0.12 0.01 0.05 0.00 -0.00 0.07 -0.09 21 1 0.00 0.03 -0.08 -0.05 0.04 -0.36 -0.06 0.07 -0.32 34 35 36 A B A Frequencies -- 1413.6840 1435.4503 1441.7320 Red. masses -- 1.5340 1.2720 1.2407 Frc consts -- 1.8063 1.5443 1.5194 IR Inten -- 0.7423 3.6286 1.1345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.05 0.00 0.00 -0.00 0.01 -0.00 0.00 2 6 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.03 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.12 0.06 0.00 -0.02 -0.03 0.01 0.01 0.01 5 6 -0.00 -0.12 0.06 0.00 -0.02 0.03 -0.01 -0.01 0.01 6 6 -0.03 0.02 -0.01 0.02 0.07 -0.08 0.03 0.06 -0.08 7 1 0.10 -0.00 -0.03 -0.11 -0.35 0.15 -0.16 -0.32 0.15 8 1 0.03 0.06 -0.06 -0.17 -0.09 0.36 -0.21 -0.12 0.31 9 1 -0.00 -0.09 -0.02 0.06 -0.23 0.32 0.07 -0.24 0.33 10 1 -0.11 0.51 -0.29 -0.01 0.04 -0.07 -0.01 0.00 -0.04 11 1 0.11 -0.51 -0.29 -0.01 0.04 0.07 0.01 -0.00 -0.04 12 6 0.03 -0.02 -0.01 0.02 0.07 0.08 -0.03 -0.06 -0.08 13 1 -0.10 0.00 -0.03 -0.11 -0.35 -0.15 0.16 0.32 0.15 14 1 -0.03 -0.06 -0.06 -0.17 -0.09 -0.36 0.21 0.12 0.31 15 1 0.00 0.09 -0.02 0.06 -0.23 -0.32 -0.07 0.24 0.33 16 1 0.02 0.09 0.16 0.01 0.01 -0.01 -0.00 -0.01 -0.03 17 1 -0.07 0.09 0.21 -0.00 0.02 -0.01 0.00 -0.02 0.00 18 1 0.01 -0.02 0.00 0.00 0.02 -0.01 -0.00 0.02 -0.00 19 1 -0.01 0.02 0.00 0.00 0.02 0.01 0.00 -0.02 -0.00 20 1 -0.02 -0.09 0.16 0.01 0.01 0.01 0.00 0.01 -0.03 21 1 0.07 -0.09 0.21 -0.00 0.02 0.01 -0.00 0.02 0.00 37 38 39 A B A Frequencies -- 1517.4569 1522.0746 1525.7950 Red. masses -- 1.0760 1.0720 1.0599 Frc consts -- 1.4598 1.4632 1.4538 IR Inten -- 0.1185 1.0715 0.8518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.01 3 6 -0.01 -0.04 0.01 -0.01 -0.04 0.01 0.00 0.00 -0.00 4 6 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.03 -0.01 5 6 0.00 0.01 -0.01 0.01 -0.00 0.01 0.01 -0.03 -0.01 6 6 0.00 -0.01 -0.01 0.02 0.01 0.01 0.01 -0.03 -0.02 7 1 -0.06 -0.06 0.03 -0.15 0.20 -0.04 -0.34 -0.06 0.09 8 1 0.09 0.04 0.03 -0.22 -0.11 -0.21 0.27 0.14 -0.10 9 1 -0.02 0.11 0.07 0.05 -0.19 0.08 -0.08 0.36 0.32 10 1 0.01 -0.02 0.02 0.01 0.03 -0.02 -0.01 0.06 0.02 11 1 -0.01 0.02 0.02 0.01 0.03 0.02 0.01 -0.06 0.02 12 6 -0.00 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.03 -0.02 13 1 0.06 0.06 0.03 -0.15 0.20 0.04 0.34 0.06 0.09 14 1 -0.09 -0.04 0.03 -0.22 -0.11 0.21 -0.27 -0.14 -0.10 15 1 0.02 -0.11 0.07 0.05 -0.19 -0.08 0.08 -0.36 0.32 16 1 0.26 0.24 -0.02 0.28 0.25 -0.03 -0.06 -0.05 0.03 17 1 -0.17 0.29 -0.11 -0.18 0.31 -0.11 0.04 -0.07 0.02 18 1 -0.28 -0.02 0.36 -0.00 -0.01 -0.00 0.08 0.02 -0.10 19 1 0.28 0.02 0.36 -0.00 -0.01 0.00 -0.08 -0.02 -0.10 20 1 -0.26 -0.24 -0.02 0.28 0.25 0.03 0.06 0.05 0.03 21 1 0.17 -0.29 -0.11 -0.18 0.31 0.11 -0.04 0.07 0.02 40 41 42 B B A Frequencies -- 1526.7323 1530.4109 1536.0421 Red. masses -- 1.0511 1.0539 1.0452 Frc consts -- 1.4435 1.4544 1.4530 IR Inten -- 3.8706 11.6288 2.0601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.00 -0.00 0.00 2 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 3 6 -0.00 -0.02 0.00 -0.00 -0.03 0.01 -0.00 0.00 0.00 4 6 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 5 6 -0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 6 6 -0.00 -0.03 -0.02 -0.03 0.01 0.00 -0.03 0.00 -0.02 7 1 -0.21 -0.15 0.10 0.40 -0.16 -0.02 0.31 -0.32 0.05 8 1 0.32 0.17 0.02 0.08 0.03 0.28 0.26 0.13 0.36 9 1 -0.09 0.39 0.22 -0.01 -0.02 -0.32 -0.05 0.18 -0.18 10 1 -0.01 0.00 0.03 -0.01 -0.05 0.01 -0.02 -0.01 0.03 11 1 -0.01 0.00 -0.03 -0.01 -0.05 -0.01 0.02 0.01 0.03 12 6 -0.00 -0.03 0.02 -0.03 0.01 -0.00 0.03 -0.00 -0.02 13 1 -0.21 -0.15 -0.10 0.40 -0.16 0.02 -0.31 0.32 0.05 14 1 0.32 0.17 -0.02 0.08 0.03 -0.28 -0.26 -0.13 0.36 15 1 -0.09 0.39 -0.22 -0.01 -0.02 0.32 0.05 -0.18 -0.18 16 1 0.15 0.14 -0.01 0.18 0.16 -0.00 0.00 -0.01 -0.02 17 1 -0.10 0.18 -0.06 -0.12 0.20 -0.09 0.00 -0.00 0.01 18 1 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.07 0.00 -0.08 19 1 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.07 -0.00 -0.08 20 1 0.15 0.14 0.01 0.18 0.16 0.00 -0.00 0.01 -0.02 21 1 -0.10 0.18 0.06 -0.12 0.20 0.09 -0.00 0.00 0.01 43 44 45 A A B Frequencies -- 1546.4401 2985.2408 2998.8069 Red. masses -- 1.1004 1.0805 1.0848 Frc consts -- 1.5504 5.6733 5.7479 IR Inten -- 0.9687 0.2501 33.2452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 2 6 -0.00 0.00 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.01 0.04 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 4 6 0.00 0.01 0.01 0.06 0.01 -0.00 -0.06 -0.01 0.00 5 6 -0.00 -0.01 0.01 -0.06 -0.01 -0.00 -0.06 -0.01 -0.00 6 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 7 1 0.03 -0.03 0.00 -0.01 -0.02 -0.03 -0.00 -0.01 -0.01 8 1 0.05 0.03 0.03 -0.02 0.03 0.01 -0.01 0.02 0.00 9 1 -0.01 0.03 -0.01 -0.02 -0.01 0.00 -0.09 -0.01 -0.00 10 1 -0.01 0.03 -0.02 0.69 0.14 0.04 0.67 0.13 0.04 11 1 0.01 -0.03 -0.02 -0.69 -0.14 0.04 0.67 0.13 -0.04 12 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 13 1 -0.03 0.03 0.00 0.01 0.02 -0.03 -0.00 -0.01 0.01 14 1 -0.05 -0.03 0.03 0.02 -0.03 0.01 -0.01 0.02 -0.00 15 1 0.01 -0.03 -0.01 0.02 0.01 0.00 -0.09 -0.01 0.00 16 1 -0.25 -0.22 0.01 0.03 -0.03 0.01 -0.01 0.02 -0.00 17 1 0.16 -0.28 0.11 0.04 0.02 0.00 -0.14 -0.07 -0.01 18 1 -0.32 -0.03 0.40 0.01 0.00 0.00 0.01 0.00 0.01 19 1 0.32 0.03 0.40 -0.01 -0.00 0.00 0.01 0.00 -0.01 20 1 0.25 0.22 0.01 -0.03 0.03 0.01 -0.01 0.02 0.00 21 1 -0.16 0.28 0.11 -0.04 -0.02 0.00 -0.14 -0.07 0.01 46 47 48 B A B Frequencies -- 3033.5169 3034.4314 3038.7021 Red. masses -- 1.0448 1.0506 1.0580 Frc consts -- 5.6648 5.6998 5.7559 IR Inten -- 0.0757 12.5706 110.2019 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.02 0.03 0.00 -0.02 -0.03 -0.00 2 6 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 3 6 0.02 0.02 -0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 6 6 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.00 -0.01 0.01 7 1 -0.07 -0.13 -0.27 -0.06 -0.10 -0.21 -0.05 -0.09 -0.20 8 1 -0.16 0.27 0.03 -0.14 0.23 0.03 -0.11 0.19 0.02 9 1 0.40 0.08 0.01 0.35 0.07 0.01 0.22 0.04 0.00 10 1 -0.04 -0.01 -0.00 -0.03 -0.01 -0.00 0.13 0.02 0.01 11 1 -0.04 -0.01 0.00 0.03 0.01 -0.00 0.13 0.02 -0.01 12 6 -0.01 -0.02 -0.02 0.01 0.02 0.01 -0.00 -0.01 -0.01 13 1 -0.07 -0.13 0.27 0.06 0.10 -0.21 -0.05 -0.09 0.20 14 1 -0.16 0.27 -0.03 0.14 -0.23 0.03 -0.11 0.19 -0.02 15 1 0.40 0.08 -0.01 -0.35 -0.07 0.01 0.22 0.04 -0.00 16 1 0.10 -0.09 0.04 -0.14 0.12 -0.06 -0.17 0.14 -0.07 17 1 -0.30 -0.15 -0.01 0.39 0.20 0.01 0.46 0.24 0.01 18 1 0.04 0.00 0.03 0.08 0.01 0.06 -0.07 -0.01 -0.06 19 1 0.04 0.00 -0.03 -0.08 -0.01 0.06 -0.07 -0.01 0.06 20 1 0.10 -0.09 -0.04 0.14 -0.12 -0.06 -0.17 0.14 0.07 21 1 -0.30 -0.15 0.01 -0.39 -0.20 0.01 0.46 0.24 -0.01 49 50 51 A A B Frequencies -- 3039.1693 3063.4435 3078.5470 Red. masses -- 1.0511 1.0640 1.0989 Frc consts -- 5.7202 5.8833 6.1360 IR Inten -- 19.0847 39.2644 22.4248 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.02 -0.01 0.00 -0.04 0.03 0.01 2 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 0.05 0.00 -0.00 3 6 -0.02 -0.03 0.00 0.02 0.01 0.00 -0.04 0.03 -0.01 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 0.01 0.02 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.00 7 1 0.06 0.10 0.22 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 8 1 0.14 -0.23 -0.02 -0.01 0.02 0.00 -0.02 0.04 0.01 9 1 -0.33 -0.07 -0.01 0.01 0.00 -0.00 -0.06 -0.01 -0.00 10 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.05 0.01 0.00 11 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.05 0.01 -0.00 12 6 -0.01 -0.02 -0.02 -0.00 0.00 0.00 0.01 -0.00 -0.00 13 1 -0.06 -0.10 0.22 0.00 0.01 -0.01 -0.00 -0.01 0.02 14 1 -0.14 0.23 -0.02 0.01 -0.02 0.00 -0.02 0.04 -0.01 15 1 0.33 0.07 -0.01 -0.01 -0.00 -0.00 -0.06 -0.01 0.00 16 1 -0.13 0.11 -0.05 -0.04 0.04 -0.02 0.38 -0.37 0.17 17 1 0.39 0.20 0.01 -0.19 -0.10 -0.00 0.12 0.07 -0.00 18 1 0.12 0.01 0.08 0.55 0.04 0.38 -0.32 -0.02 -0.24 19 1 -0.12 -0.01 0.08 -0.55 -0.04 0.38 -0.32 -0.02 0.24 20 1 0.13 -0.11 -0.05 0.04 -0.04 -0.02 0.38 -0.37 -0.17 21 1 -0.39 -0.20 0.01 0.19 0.10 -0.00 0.12 0.07 0.00 52 53 54 A B A Frequencies -- 3088.3427 3098.4806 3098.5144 Red. masses -- 1.0974 1.1016 1.1008 Frc consts -- 6.1667 6.2315 6.2270 IR Inten -- 20.3070 37.9704 1.1484 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.00 2 6 0.00 -0.00 -0.01 0.03 0.00 -0.00 0.00 0.00 0.00 3 6 -0.05 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.01 0.00 4 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 5 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 6 6 -0.01 0.00 -0.00 -0.06 0.01 -0.02 -0.06 0.02 -0.01 7 1 0.01 0.02 0.05 0.04 0.10 0.22 0.02 0.06 0.13 8 1 0.04 -0.08 -0.01 0.18 -0.33 -0.04 0.23 -0.42 -0.04 9 1 0.12 0.03 0.00 0.48 0.10 0.01 0.45 0.10 0.01 10 1 -0.04 -0.01 -0.00 0.08 0.01 0.00 0.06 0.01 0.00 11 1 0.04 0.01 -0.00 0.08 0.01 -0.00 -0.06 -0.01 0.00 12 6 0.01 -0.00 -0.00 -0.06 0.01 0.02 0.06 -0.02 -0.01 13 1 -0.01 -0.02 0.05 0.04 0.10 -0.22 -0.02 -0.06 0.13 14 1 -0.04 0.08 -0.01 0.18 -0.33 0.04 -0.23 0.42 -0.04 15 1 -0.12 -0.03 0.00 0.48 0.10 -0.01 -0.45 -0.10 0.01 16 1 0.43 -0.42 0.19 -0.03 0.03 -0.01 -0.10 0.09 -0.04 17 1 0.19 0.11 0.00 -0.02 -0.01 -0.00 -0.05 -0.03 0.00 18 1 0.11 0.01 0.08 -0.16 -0.01 -0.12 -0.02 -0.00 -0.02 19 1 -0.11 -0.01 0.08 -0.16 -0.01 0.12 0.02 0.00 -0.02 20 1 -0.43 0.42 0.19 -0.03 0.03 0.01 0.10 -0.09 -0.04 21 1 -0.19 -0.11 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 55 56 57 B B A Frequencies -- 3103.2366 3107.0982 3108.3780 Red. masses -- 1.1021 1.1046 1.1013 Frc consts -- 6.2533 6.2831 6.2693 IR Inten -- 43.7057 117.6803 32.8155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.04 0.01 0.01 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.07 -0.01 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.04 0.01 -0.01 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.05 -0.04 -0.02 0.00 -0.01 -0.01 -0.05 -0.05 7 1 0.12 0.21 0.48 0.02 0.04 0.08 0.13 0.23 0.53 8 1 -0.23 0.39 0.03 0.04 -0.07 -0.01 -0.18 0.29 0.02 9 1 0.06 0.00 -0.01 0.14 0.03 0.00 0.15 0.02 -0.01 10 1 0.01 0.00 0.00 0.07 0.01 0.01 0.02 0.01 0.00 11 1 0.01 0.00 -0.00 0.07 0.01 -0.01 -0.02 -0.01 0.00 12 6 0.00 -0.05 0.04 -0.02 0.00 0.01 0.01 0.05 -0.05 13 1 0.12 0.21 -0.48 0.02 0.04 -0.08 -0.13 -0.23 0.53 14 1 -0.23 0.39 -0.03 0.04 -0.07 0.01 0.18 -0.29 0.02 15 1 0.06 0.00 0.01 0.14 0.03 -0.00 -0.15 -0.02 -0.01 16 1 -0.02 0.02 -0.01 0.23 -0.23 0.10 -0.02 0.02 -0.01 17 1 0.00 -0.00 -0.00 0.20 0.11 0.00 -0.02 -0.01 0.00 18 1 -0.02 -0.00 -0.02 0.43 0.03 0.32 -0.01 -0.00 -0.00 19 1 -0.02 -0.00 0.02 0.43 0.03 -0.32 0.01 0.00 -0.00 20 1 -0.02 0.02 0.01 0.23 -0.23 -0.10 0.02 -0.02 -0.01 21 1 0.00 -0.00 0.00 0.20 0.11 -0.00 0.02 0.01 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 98.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 586.440055 665.405068 1147.264690 X 0.000000 -0.066372 0.997795 Y -0.000000 0.997795 0.066372 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) 0.14769 0.13017 0.07550 Rotational constants (GHZ): 3.07745 2.71224 1.57308 Zero-point vibrational energy 518770.3 (Joules/Mol) 123.98907 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.89 194.73 325.42 339.63 362.73 (Kelvin) 472.53 515.17 709.52 750.70 897.44 1115.01 1120.09 1263.21 1285.44 1305.84 1386.64 1403.34 1441.30 1481.96 1510.04 1584.25 1594.38 1687.92 1694.44 1758.41 1794.87 1855.12 1864.22 1923.51 1928.37 1931.62 1958.14 2003.05 2033.98 2065.29 2074.33 2183.28 2189.93 2195.28 2196.63 2201.92 2210.02 2224.98 4295.10 4314.61 4364.55 4365.87 4372.01 4372.69 4407.61 4429.34 4443.44 4458.02 4458.07 4464.87 4470.42 4472.26 Zero-point correction= 0.197589 (Hartree/Particle) Thermal correction to Energy= 0.205525 Thermal correction to Enthalpy= 0.206469 Thermal correction to Gibbs Free Energy= 0.165956 Sum of electronic and zero-point Energies= -274.990029 Sum of electronic and thermal Energies= -274.982094 Sum of electronic and thermal Enthalpies= -274.981149 Sum of electronic and thermal Free Energies= -275.021663 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.969 29.657 85.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.661 Rotational 0.889 2.981 26.218 Vibrational 127.191 23.695 19.389 Vibration 1 0.595 1.980 5.052 Vibration 2 0.613 1.918 2.869 Vibration 3 0.650 1.801 1.909 Vibration 4 0.655 1.786 1.832 Vibration 5 0.664 1.759 1.716 Vibration 6 0.712 1.619 1.268 Vibration 7 0.733 1.559 1.131 Vibration 8 0.849 1.265 0.675 Vibration 9 0.877 1.202 0.606 Q Log10(Q) Ln(Q) Total Bot 0.463219D-76 -76.334214 -175.766023 Total V=0 0.355147D+15 14.550408 33.503552 Vib (Bot) 0.101266D-88 -88.994537 -204.917494 Vib (Bot) 1 0.465750D+01 0.668153 1.538478 Vib (Bot) 2 0.150422D+01 0.177311 0.408274 Vib (Bot) 3 0.872264D+00 -0.059352 -0.136664 Vib (Bot) 4 0.832149D+00 -0.079799 -0.183744 Vib (Bot) 5 0.773371D+00 -0.111612 -0.256996 Vib (Bot) 6 0.569466D+00 -0.244532 -0.563057 Vib (Bot) 7 0.512555D+00 -0.290259 -0.668347 Vib (Bot) 8 0.335300D+00 -0.474567 -1.092730 Vib (Bot) 9 0.308862D+00 -0.510236 -1.174861 Vib (V=0) 0.776399D+02 1.890085 4.352081 Vib (V=0) 1 0.518426D+01 0.714687 1.645627 Vib (V=0) 2 0.208514D+01 0.319136 0.734837 Vib (V=0) 3 0.150541D+01 0.177654 0.409063 Vib (V=0) 4 0.147081D+01 0.167557 0.385813 Vib (V=0) 5 0.142093D+01 0.152571 0.351308 Vib (V=0) 6 0.125782D+01 0.099618 0.229380 Vib (V=0) 7 0.121604D+01 0.084948 0.195600 Vib (V=0) 8 0.110202D+01 0.042189 0.097143 Vib (V=0) 9 0.108770D+01 0.036511 0.084069 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381963D+08 7.582021 17.458248 Rotational 0.119757D+06 5.078302 11.693223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032837 0.000037322 -0.000046691 2 6 -0.000112699 -0.000000000 0.000084727 3 6 0.000053976 -0.000037322 -0.000018575 4 6 0.000045179 0.000011822 0.000067849 5 6 -0.000052629 -0.000011822 -0.000062249 6 6 0.000017683 -0.000011279 0.000022073 7 1 -0.000006860 0.000009092 -0.000016105 8 1 0.000015984 0.000005935 -0.000003845 9 1 -0.000001882 -0.000034045 0.000010987 10 1 0.000018480 -0.000004511 -0.000007669 11 1 0.000012500 0.000004511 -0.000015622 12 6 -0.000016292 0.000011279 -0.000023119 13 1 0.000013565 -0.000009092 0.000011064 14 1 0.000008134 -0.000005935 -0.000014286 15 1 -0.000011077 0.000034045 -0.000001244 16 1 -0.000013325 -0.000012896 -0.000008254 17 1 0.000005197 0.000004066 0.000018412 18 1 -0.000005996 -0.000013875 -0.000011354 19 1 0.000009242 0.000013875 0.000008914 20 1 0.000004227 0.000012896 0.000015093 21 1 -0.000016244 -0.000004066 -0.000010107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112699 RMS 0.000028648 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064998 RMS 0.000014912 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 --- 0.00012 0.00251 0.00251 0.00416 0.01523 Eigenvalues --- 0.01617 0.03318 0.03701 0.03894 0.04040 Eigenvalues --- 0.04144 0.04165 0.04385 0.04498 0.04724 Eigenvalues --- 0.04743 0.04777 0.04778 0.05084 0.05604 Eigenvalues --- 0.06071 0.06258 0.06489 0.06903 0.09379 Eigenvalues --- 0.09564 0.10577 0.10834 0.12502 0.12630 Eigenvalues --- 0.14543 0.15064 0.15380 0.16026 0.19537 Eigenvalues --- 0.20929 0.23038 0.23071 0.26859 0.27158 Eigenvalues --- 0.27893 0.29764 0.29778 0.31983 0.32321 Eigenvalues --- 0.32663 0.32755 0.33254 0.33313 0.33389 Eigenvalues --- 0.33472 0.33574 0.33816 0.33840 0.34185 Eigenvalues --- 0.34440 0.34536 Angle between quadratic step and forces= 69.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034662 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.77D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93556 0.00006 0.00000 0.00028 0.00028 2.93584 R2 2.91611 0.00003 0.00000 -0.00001 -0.00001 2.91610 R3 2.07100 -0.00002 0.00000 -0.00004 -0.00004 2.07097 R4 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R5 2.93556 0.00006 0.00000 0.00028 0.00028 2.93584 R6 2.07009 -0.00001 0.00000 -0.00005 -0.00005 2.07004 R7 2.07009 -0.00001 0.00000 -0.00005 -0.00005 2.07004 R8 2.91611 0.00003 0.00000 -0.00001 -0.00001 2.91610 R9 2.07100 -0.00002 0.00000 -0.00004 -0.00004 2.07097 R10 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R11 2.92015 0.00004 0.00000 0.00027 0.00027 2.92042 R12 2.08354 0.00001 0.00000 0.00002 0.00002 2.08356 R13 2.88957 -0.00001 0.00000 -0.00008 -0.00008 2.88949 R14 2.88957 -0.00001 0.00000 -0.00008 -0.00008 2.88949 R15 2.08354 0.00001 0.00000 0.00002 0.00002 2.08356 R16 2.07178 -0.00000 0.00000 -0.00002 -0.00002 2.07176 R17 2.07259 -0.00001 0.00000 -0.00002 -0.00002 2.07257 R18 2.07505 -0.00003 0.00000 -0.00009 -0.00009 2.07496 R19 2.07178 -0.00000 0.00000 -0.00002 -0.00002 2.07176 R20 2.07259 -0.00001 0.00000 -0.00002 -0.00002 2.07257 R21 2.07505 -0.00003 0.00000 -0.00009 -0.00009 2.07496 A1 1.84627 0.00002 0.00000 0.00007 0.00007 1.84634 A2 1.97048 -0.00002 0.00000 -0.00021 -0.00021 1.97027 A3 1.92270 0.00000 0.00000 0.00007 0.00007 1.92278 A4 1.96138 -0.00001 0.00000 0.00005 0.00005 1.96143 A5 1.90174 0.00000 0.00000 0.00013 0.00013 1.90187 A6 1.86122 -0.00000 0.00000 -0.00010 -0.00010 1.86112 A7 1.84434 -0.00004 0.00000 -0.00019 -0.00019 1.84415 A8 1.93585 0.00001 0.00000 -0.00004 -0.00004 1.93581 A9 1.94612 0.00002 0.00000 0.00012 0.00012 1.94624 A10 1.94612 0.00002 0.00000 0.00012 0.00012 1.94624 A11 1.93585 0.00001 0.00000 -0.00004 -0.00004 1.93581 A12 1.85737 -0.00001 0.00000 0.00005 0.00005 1.85741 A13 1.84627 0.00002 0.00000 0.00007 0.00007 1.84634 A14 1.97048 -0.00002 0.00000 -0.00021 -0.00021 1.97027 A15 1.92270 0.00000 0.00000 0.00007 0.00007 1.92278 A16 1.96138 -0.00001 0.00000 0.00005 0.00005 1.96143 A17 1.90174 0.00000 0.00000 0.00013 0.00013 1.90187 A18 1.86122 -0.00000 0.00000 -0.00010 -0.00010 1.86112 A19 1.79676 -0.00001 0.00000 -0.00009 -0.00009 1.79667 A20 1.89129 0.00001 0.00000 0.00017 0.00017 1.89146 A21 1.98915 0.00001 0.00000 0.00018 0.00018 1.98933 A22 1.87296 0.00000 0.00000 -0.00009 -0.00009 1.87287 A23 2.01260 -0.00001 0.00000 -0.00011 -0.00011 2.01249 A24 1.89416 -0.00001 0.00000 -0.00006 -0.00006 1.89410 A25 1.79676 -0.00001 0.00000 -0.00009 -0.00009 1.79667 A26 1.98915 0.00001 0.00000 0.00018 0.00018 1.98933 A27 1.89129 0.00001 0.00000 0.00017 0.00017 1.89146 A28 2.01260 -0.00001 0.00000 -0.00011 -0.00011 2.01249 A29 1.87296 0.00000 0.00000 -0.00009 -0.00009 1.87287 A30 1.89416 -0.00001 0.00000 -0.00006 -0.00006 1.89410 A31 1.95141 0.00003 0.00000 0.00017 0.00017 1.95157 A32 1.94165 0.00002 0.00000 0.00015 0.00015 1.94180 A33 1.93423 -0.00002 0.00000 -0.00012 -0.00012 1.93411 A34 1.87508 -0.00002 0.00000 -0.00012 -0.00012 1.87497 A35 1.88081 -0.00000 0.00000 -0.00004 -0.00004 1.88077 A36 1.87746 -0.00000 0.00000 -0.00005 -0.00005 1.87741 A37 1.95141 0.00003 0.00000 0.00017 0.00017 1.95157 A38 1.94165 0.00002 0.00000 0.00015 0.00015 1.94180 A39 1.93423 -0.00002 0.00000 -0.00012 -0.00012 1.93411 A40 1.87508 -0.00002 0.00000 -0.00012 -0.00012 1.87497 A41 1.88081 -0.00000 0.00000 -0.00004 -0.00004 1.88077 A42 1.87746 -0.00000 0.00000 -0.00005 -0.00005 1.87741 D1 0.22500 0.00000 0.00000 0.00010 0.00010 0.22510 D2 2.33659 0.00001 0.00000 0.00010 0.00010 2.33669 D3 -1.87990 0.00001 0.00000 0.00021 0.00021 -1.87969 D4 2.37685 0.00000 0.00000 0.00008 0.00008 2.37693 D5 -1.79475 0.00001 0.00000 0.00008 0.00008 -1.79467 D6 0.27194 0.00001 0.00000 0.00019 0.00019 0.27213 D7 -1.82773 -0.00001 0.00000 -0.00013 -0.00013 -1.82786 D8 0.28386 -0.00001 0.00000 -0.00013 -0.00013 0.28372 D9 2.35055 -0.00000 0.00000 -0.00003 -0.00003 2.35053 D10 -0.58695 -0.00001 0.00000 -0.00022 -0.00022 -0.58717 D11 -2.77935 -0.00000 0.00000 -0.00013 -0.00013 -2.77948 D12 1.39322 -0.00001 0.00000 -0.00030 -0.00030 1.39292 D13 -2.74454 -0.00000 0.00000 -0.00004 -0.00004 -2.74458 D14 1.34625 0.00000 0.00000 0.00005 0.00005 1.34630 D15 -0.76437 0.00000 0.00000 -0.00012 -0.00012 -0.76448 D16 1.47978 0.00000 0.00000 -0.00003 -0.00003 1.47976 D17 -0.71261 0.00001 0.00000 0.00006 0.00006 -0.71255 D18 -2.82323 0.00001 0.00000 -0.00010 -0.00010 -2.82333 D19 0.22500 0.00000 0.00000 0.00010 0.00010 0.22510 D20 2.37685 0.00000 0.00000 0.00008 0.00008 2.37693 D21 -1.82773 -0.00001 0.00000 -0.00013 -0.00013 -1.82786 D22 -1.87990 0.00001 0.00000 0.00021 0.00021 -1.87969 D23 0.27194 0.00001 0.00000 0.00019 0.00019 0.27213 D24 2.35055 -0.00000 0.00000 -0.00003 -0.00003 2.35053 D25 2.33659 0.00001 0.00000 0.00010 0.00010 2.33669 D26 -1.79475 0.00001 0.00000 0.00008 0.00008 -1.79467 D27 0.28386 -0.00001 0.00000 -0.00013 -0.00013 0.28372 D28 -0.58695 -0.00001 0.00000 -0.00022 -0.00022 -0.58717 D29 1.39322 -0.00001 0.00000 -0.00030 -0.00030 1.39292 D30 -2.77935 -0.00000 0.00000 -0.00013 -0.00013 -2.77948 D31 -2.74454 -0.00000 0.00000 -0.00004 -0.00004 -2.74458 D32 -0.76437 0.00000 0.00000 -0.00012 -0.00012 -0.76448 D33 1.34625 0.00000 0.00000 0.00005 0.00005 1.34630 D34 1.47978 0.00000 0.00000 -0.00003 -0.00003 1.47976 D35 -2.82323 0.00001 0.00000 -0.00010 -0.00010 -2.82333 D36 -0.71261 0.00001 0.00000 0.00006 0.00006 -0.71255 D37 0.72148 0.00000 0.00000 0.00025 0.00025 0.72174 D38 2.89862 0.00001 0.00000 0.00035 0.00035 2.89897 D39 -1.27204 -0.00000 0.00000 0.00014 0.00014 -1.27190 D40 -1.27204 -0.00000 0.00000 0.00014 0.00014 -1.27190 D41 0.90510 0.00000 0.00000 0.00024 0.00024 0.90534 D42 3.01762 -0.00001 0.00000 0.00003 0.00003 3.01765 D43 2.89862 0.00001 0.00000 0.00035 0.00035 2.89897 D44 -1.20743 0.00002 0.00000 0.00045 0.00045 -1.20698 D45 0.90510 0.00000 0.00000 0.00024 0.00024 0.90534 D46 -3.12973 -0.00001 0.00000 -0.00084 -0.00084 -3.13057 D47 -1.03322 -0.00000 0.00000 -0.00077 -0.00077 -1.03400 D48 1.05475 -0.00001 0.00000 -0.00082 -0.00082 1.05393 D49 1.08027 -0.00001 0.00000 -0.00078 -0.00078 1.07949 D50 -3.10641 -0.00000 0.00000 -0.00072 -0.00072 -3.10712 D51 -1.01844 -0.00001 0.00000 -0.00076 -0.00076 -1.01920 D52 -1.02071 0.00000 0.00000 -0.00055 -0.00055 -1.02126 D53 1.07579 0.00001 0.00000 -0.00048 -0.00048 1.07531 D54 -3.11942 0.00001 0.00000 -0.00052 -0.00052 -3.11995 D55 -3.12973 -0.00001 0.00000 -0.00084 -0.00084 -3.13057 D56 -1.03322 -0.00000 0.00000 -0.00077 -0.00077 -1.03400 D57 1.05475 -0.00001 0.00000 -0.00082 -0.00082 1.05393 D58 1.08027 -0.00001 0.00000 -0.00078 -0.00078 1.07949 D59 -3.10641 -0.00000 0.00000 -0.00072 -0.00072 -3.10712 D60 -1.01844 -0.00001 0.00000 -0.00076 -0.00076 -1.01920 D61 -1.02071 0.00000 0.00000 -0.00055 -0.00055 -1.02126 D62 1.07579 0.00001 0.00000 -0.00048 -0.00048 1.07531 D63 -3.11942 0.00001 0.00000 -0.00052 -0.00052 -3.11995 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001519 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-9.916901D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5534 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.5431 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5534 -DE/DX = 0.0001 ! ! R6 R(2,18) 1.0954 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5431 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5453 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1026 -DE/DX = 0.0 ! ! R13 R(4,12) 1.5291 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5291 -DE/DX = 0.0 ! ! R15 R(5,10) 1.1026 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0963 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0968 -DE/DX = 0.0 ! ! R18 R(6,9) 1.0981 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0963 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0968 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.7832 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.9002 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.1628 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.379 -DE/DX = 0.0 ! ! A5 A(5,1,21) 108.9615 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.6403 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.6729 -DE/DX = 0.0 ! ! A8 A(1,2,18) 110.9161 -DE/DX = 0.0 ! ! A9 A(1,2,19) 111.5042 -DE/DX = 0.0 ! ! A10 A(3,2,18) 111.5042 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.9161 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.4192 -DE/DX = 0.0 ! ! A13 A(2,3,4) 105.7832 -DE/DX = 0.0 ! ! A14 A(2,3,16) 112.9002 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.1628 -DE/DX = 0.0 ! ! A16 A(4,3,16) 112.379 -DE/DX = 0.0 ! ! A17 A(4,3,17) 108.9615 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.6403 -DE/DX = 0.0 ! ! A19 A(3,4,5) 102.9466 -DE/DX = 0.0 ! ! A20 A(3,4,11) 108.3629 -DE/DX = 0.0 ! ! A21 A(3,4,12) 113.9701 -DE/DX = 0.0 ! ! A22 A(5,4,11) 107.3127 -DE/DX = 0.0 ! ! A23 A(5,4,12) 115.3133 -DE/DX = 0.0 ! ! A24 A(11,4,12) 108.5272 -DE/DX = 0.0 ! ! A25 A(1,5,4) 102.9466 -DE/DX = 0.0 ! ! A26 A(1,5,6) 113.9701 -DE/DX = 0.0 ! ! A27 A(1,5,10) 108.3629 -DE/DX = 0.0 ! ! A28 A(4,5,6) 115.3133 -DE/DX = 0.0 ! ! A29 A(4,5,10) 107.3127 -DE/DX = 0.0 ! ! A30 A(6,5,10) 108.5272 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.8074 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.2484 -DE/DX = 0.0 ! ! A33 A(5,6,9) 110.8233 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.4343 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.7627 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.5706 -DE/DX = 0.0 ! ! A37 A(4,12,13) 111.8074 -DE/DX = 0.0 ! ! A38 A(4,12,14) 111.2484 -DE/DX = 0.0 ! ! A39 A(4,12,15) 110.8233 -DE/DX = 0.0 ! ! A40 A(13,12,14) 107.4343 -DE/DX = 0.0 ! ! A41 A(13,12,15) 107.7627 -DE/DX = 0.0 ! ! A42 A(14,12,15) 107.5706 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 12.8917 -DE/DX = 0.0 ! ! D2 D(5,1,2,18) 133.8767 -DE/DX = 0.0 ! ! D3 D(5,1,2,19) -107.7104 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 136.1832 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -102.8317 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) 15.5812 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -104.7213 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) 16.2638 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 134.6767 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -33.63 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -159.245 -DE/DX = 0.0 ! ! D12 D(2,1,5,10) 79.8256 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -157.2505 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 77.1345 -DE/DX = 0.0 ! ! D15 D(20,1,5,10) -43.7949 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 84.7853 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -40.8297 -DE/DX = 0.0 ! ! D18 D(21,1,5,10) -161.7591 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 12.8917 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) 136.1832 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -104.7213 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -107.7104 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 15.5812 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 134.6767 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 133.8767 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) -102.8317 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) 16.2638 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -33.63 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 79.8256 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -159.245 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) -157.2505 -DE/DX = 0.0 ! ! D32 D(16,3,4,11) -43.7949 -DE/DX = 0.0 ! ! D33 D(16,3,4,12) 77.1345 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) 84.7853 -DE/DX = 0.0 ! ! D35 D(17,3,4,11) -161.7591 -DE/DX = 0.0 ! ! D36 D(17,3,4,12) -40.8297 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) 41.3379 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 166.0788 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -72.8825 -DE/DX = 0.0 ! ! D40 D(11,4,5,1) -72.8825 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 51.8583 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 172.8971 -DE/DX = 0.0 ! ! D43 D(12,4,5,1) 166.0788 -DE/DX = 0.0 ! ! D44 D(12,4,5,6) -69.1804 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) 51.8583 -DE/DX = 0.0 ! ! D46 D(3,4,12,13) -179.3204 -DE/DX = 0.0 ! ! D47 D(3,4,12,14) -59.1993 -DE/DX = 0.0 ! ! D48 D(3,4,12,15) 60.4324 -DE/DX = 0.0 ! ! D49 D(5,4,12,13) 61.8948 -DE/DX = 0.0 ! ! D50 D(5,4,12,14) -177.9841 -DE/DX = 0.0 ! ! D51 D(5,4,12,15) -58.3523 -DE/DX = 0.0 ! ! D52 D(11,4,12,13) -58.4827 -DE/DX = 0.0 ! ! D53 D(11,4,12,14) 61.6384 -DE/DX = 0.0 ! ! D54 D(11,4,12,15) -178.7298 -DE/DX = 0.0 ! ! D55 D(1,5,6,7) -179.3204 -DE/DX = 0.0 ! ! D56 D(1,5,6,8) -59.1993 -DE/DX = 0.0 ! ! D57 D(1,5,6,9) 60.4324 -DE/DX = 0.0 ! ! D58 D(4,5,6,7) 61.8948 -DE/DX = 0.0 ! ! D59 D(4,5,6,8) -177.9841 -DE/DX = 0.0 ! ! D60 D(4,5,6,9) -58.3523 -DE/DX = 0.0 ! ! D61 D(10,5,6,7) -58.4827 -DE/DX = 0.0 ! ! D62 D(10,5,6,8) 61.6384 -DE/DX = 0.0 ! ! D63 D(10,5,6,9) -178.7298 -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 0.719976D-02 0.183000D-01 0.610421D-01 x -0.575483D-02 -0.146273D-01 -0.487915D-01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.432649D-02 0.109968D-01 0.366815D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.714708D+02 0.105909D+02 0.117839D+02 aniso 0.115588D+02 0.171283D+01 0.190578D+01 xx 0.754581D+02 0.111817D+02 0.124414D+02 yx 0.114948D+00 0.170335D-01 0.189524D-01 yy 0.637928D+02 0.945312D+01 0.105180D+02 zx -0.512979D+00 -0.760157D-01 -0.845789D-01 zy 0.152897D+00 0.226570D-01 0.252093D-01 zz 0.751614D+02 0.111378D+02 0.123924D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01484146 0.01694230 0.01401746 6 2.32448644 0.00000000 1.78736734 6 4.66381434 -0.01694230 0.01401746 6 3.64801697 0.61650821 -2.64503613 6 1.00095591 -0.61650821 -2.64503613 6 -0.74514112 0.20604358 -4.79542075 1 0.02923696 -0.29576544 -6.65035730 1 -2.60672752 -0.69107559 -4.63631505 1 -1.03520749 2.26049802 -4.76524803 1 1.27720149 -2.67797786 -2.76825439 1 3.37177139 2.67797786 -2.76825439 6 5.39411400 -0.20604358 -4.79542075 1 4.61973592 0.29576544 -6.65035730 1 7.25570040 0.69107559 -4.63631505 1 5.68418037 -2.26049802 -4.76524803 1 6.14713667 1.29320669 0.62419735 1 5.51956551 -1.90802944 -0.02361047 1 2.32406370 1.65779137 3.02711973 1 2.32490918 -1.65779137 3.02711973 1 -1.49816379 -1.29320669 0.62419735 1 -0.87059263 1.90802945 -0.02361047 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.719976D-02 0.183000D-01 0.610421D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.719976D-02 0.183000D-01 0.610421D-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 0.714708D+02 0.105909D+02 0.117839D+02 aniso 0.115588D+02 0.171283D+01 0.190578D+01 xx 0.747758D+02 0.110806D+02 0.123289D+02 yx 0.191286D+00 0.283457D-01 0.315388D-01 yy 0.637928D+02 0.945312D+01 0.105180D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.758437D+02 0.112389D+02 0.125049D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C7H14\BESSELMAN\30-Sep-2019\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C7H14 (R,R)-1,2-dimethylpentane\\0,1\C,-0.0106485377,0.0089654781,- 0.0018201121\C,-0.0168404008,-0.0000000002,1.5515730711\C,1.4771354059 ,-0.0089654779,1.9771374141\C,2.2788329965,0.3262420956,0.7019170677\C ,1.4370837601,-0.3262420946,-0.4177253335\C,1.7913959354,0.1090335696, 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SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 10 minutes 25.0 seconds. Elapsed time: 0 days 0 hours 10 minutes 25.4 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:44:55 2019.