Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/418832/Gau-13681.inp" -scrdir="/scratch/webmo-13362/418832/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13682. 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 6-Oct-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; --------------------- C8H16 cyclooctane D2d --------------------- 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 C 6 B6 5 A5 4 D4 0 C 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 H 8 B9 1 A8 2 D7 0 H 7 B10 8 A9 1 D8 0 H 7 B11 8 A10 1 D9 0 H 6 B12 7 A11 8 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 H 5 B15 6 A14 7 D13 0 H 4 B16 5 A15 6 D14 0 H 4 B17 5 A16 6 D15 0 H 3 B18 4 A17 5 D16 0 H 3 B19 4 A18 5 D17 0 H 2 B20 1 A19 8 D18 0 H 2 B21 1 A20 8 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.53539 B2 1.53588 B3 1.54092 B4 1.53588 B5 1.53539 B6 1.53588 B7 1.53588 B8 1.11443 B9 1.11756 B10 1.11756 B11 1.11443 B12 1.11562 B13 1.11778 B14 1.11778 B15 1.11562 B16 1.11443 B17 1.11756 B18 1.11756 B19 1.11443 B20 1.11778 B21 1.11562 B22 1.11778 B23 1.11562 A1 115.20264 A2 114.92261 A3 114.92261 A4 115.20264 A5 115.20264 A6 115.20264 A7 110.23157 A8 106.79517 A9 107.45603 A10 111.80467 A11 110.23777 A12 108.05958 A13 106.86352 A14 110.37228 A15 110.23157 A16 106.79517 A17 107.45603 A18 111.80467 A19 106.86352 A20 110.37228 A21 106.86352 A22 110.37228 D1 -85.42437 D2 110.87704 D3 -85.42437 D4 63.98406 D5 63.98406 D6 42.00412 D7 155.5132 D8 -130.42975 D9 -15.75013 D10 40.27731 D11 155.19024 D12 -175.97132 D13 -61.64827 D14 42.00412 D15 155.5132 D16 -130.42975 D17 -15.75013 D18 -175.97132 D19 -61.64827 D20 -175.97132 D21 -61.64827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5354 estimate D2E/DX2 ! ! R2 R(1,8) 1.5359 estimate D2E/DX2 ! ! R3 R(1,23) 1.1178 estimate D2E/DX2 ! ! R4 R(1,24) 1.1156 estimate D2E/DX2 ! ! R5 R(2,3) 1.5359 estimate D2E/DX2 ! ! R6 R(2,21) 1.1178 estimate D2E/DX2 ! ! R7 R(2,22) 1.1156 estimate D2E/DX2 ! ! R8 R(3,4) 1.5409 estimate D2E/DX2 ! ! R9 R(3,19) 1.1176 estimate D2E/DX2 ! ! R10 R(3,20) 1.1144 estimate D2E/DX2 ! ! R11 R(4,5) 1.5359 estimate D2E/DX2 ! ! R12 R(4,17) 1.1144 estimate D2E/DX2 ! ! R13 R(4,18) 1.1176 estimate D2E/DX2 ! ! R14 R(5,6) 1.5354 estimate D2E/DX2 ! ! R15 R(5,15) 1.1178 estimate D2E/DX2 ! ! R16 R(5,16) 1.1156 estimate D2E/DX2 ! ! R17 R(6,7) 1.5359 estimate D2E/DX2 ! ! R18 R(6,13) 1.1156 estimate D2E/DX2 ! ! R19 R(6,14) 1.1178 estimate D2E/DX2 ! ! R20 R(7,8) 1.5409 estimate D2E/DX2 ! ! R21 R(7,11) 1.1176 estimate D2E/DX2 ! ! R22 R(7,12) 1.1144 estimate D2E/DX2 ! ! R23 R(8,9) 1.1144 estimate D2E/DX2 ! ! R24 R(8,10) 1.1176 estimate D2E/DX2 ! ! A1 A(2,1,8) 115.2026 estimate D2E/DX2 ! ! A2 A(2,1,23) 106.8635 estimate D2E/DX2 ! ! A3 A(2,1,24) 110.3723 estimate D2E/DX2 ! ! A4 A(8,1,23) 108.0596 estimate D2E/DX2 ! ! A5 A(8,1,24) 110.2378 estimate D2E/DX2 ! ! A6 A(23,1,24) 105.5767 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.2026 estimate D2E/DX2 ! ! A8 A(1,2,21) 106.8635 estimate D2E/DX2 ! ! A9 A(1,2,22) 110.3723 estimate D2E/DX2 ! ! A10 A(3,2,21) 108.0596 estimate D2E/DX2 ! ! A11 A(3,2,22) 110.2378 estimate D2E/DX2 ! ! A12 A(21,2,22) 105.5767 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.9226 estimate D2E/DX2 ! ! A14 A(2,3,19) 106.7952 estimate D2E/DX2 ! ! A15 A(2,3,20) 110.2316 estimate D2E/DX2 ! ! A16 A(4,3,19) 107.456 estimate D2E/DX2 ! ! A17 A(4,3,20) 111.8047 estimate D2E/DX2 ! ! A18 A(19,3,20) 104.9748 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.9226 estimate D2E/DX2 ! ! A20 A(3,4,17) 111.8047 estimate D2E/DX2 ! ! A21 A(3,4,18) 107.456 estimate D2E/DX2 ! ! A22 A(5,4,17) 110.2316 estimate D2E/DX2 ! ! A23 A(5,4,18) 106.7952 estimate D2E/DX2 ! ! A24 A(17,4,18) 104.9748 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.2026 estimate D2E/DX2 ! ! A26 A(4,5,15) 108.0596 estimate D2E/DX2 ! ! A27 A(4,5,16) 110.2378 estimate D2E/DX2 ! ! A28 A(6,5,15) 106.8635 estimate D2E/DX2 ! ! A29 A(6,5,16) 110.3723 estimate D2E/DX2 ! ! A30 A(15,5,16) 105.5767 estimate D2E/DX2 ! ! A31 A(5,6,7) 115.2026 estimate D2E/DX2 ! ! A32 A(5,6,13) 110.3723 estimate D2E/DX2 ! ! A33 A(5,6,14) 106.8635 estimate D2E/DX2 ! ! A34 A(7,6,13) 110.2378 estimate D2E/DX2 ! ! A35 A(7,6,14) 108.0596 estimate D2E/DX2 ! ! A36 A(13,6,14) 105.5767 estimate D2E/DX2 ! ! A37 A(6,7,8) 114.9226 estimate D2E/DX2 ! ! A38 A(6,7,11) 106.7952 estimate D2E/DX2 ! ! A39 A(6,7,12) 110.2316 estimate D2E/DX2 ! ! A40 A(8,7,11) 107.456 estimate D2E/DX2 ! ! A41 A(8,7,12) 111.8047 estimate D2E/DX2 ! ! A42 A(11,7,12) 104.9748 estimate D2E/DX2 ! ! A43 A(1,8,7) 114.9226 estimate D2E/DX2 ! ! A44 A(1,8,9) 110.2316 estimate D2E/DX2 ! ! A45 A(1,8,10) 106.7952 estimate D2E/DX2 ! ! A46 A(7,8,9) 111.8047 estimate D2E/DX2 ! ! A47 A(7,8,10) 107.456 estimate D2E/DX2 ! ! A48 A(9,8,10) 104.9748 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 63.9841 estimate D2E/DX2 ! ! D2 D(8,1,2,21) -175.9713 estimate D2E/DX2 ! ! D3 D(8,1,2,22) -61.6483 estimate D2E/DX2 ! ! D4 D(23,1,2,3) -175.9713 estimate D2E/DX2 ! ! D5 D(23,1,2,21) -55.9267 estimate D2E/DX2 ! ! D6 D(23,1,2,22) 58.3964 estimate D2E/DX2 ! ! D7 D(24,1,2,3) -61.6483 estimate D2E/DX2 ! ! D8 D(24,1,2,21) 58.3964 estimate D2E/DX2 ! ! D9 D(24,1,2,22) 172.7194 estimate D2E/DX2 ! ! D10 D(2,1,8,7) -85.4244 estimate D2E/DX2 ! ! D11 D(2,1,8,9) 42.0041 estimate D2E/DX2 ! ! D12 D(2,1,8,10) 155.5132 estimate D2E/DX2 ! ! D13 D(23,1,8,7) 155.1902 estimate D2E/DX2 ! ! D14 D(23,1,8,9) -77.3813 estimate D2E/DX2 ! ! D15 D(23,1,8,10) 36.1278 estimate D2E/DX2 ! ! D16 D(24,1,8,7) 40.2773 estimate D2E/DX2 ! ! D17 D(24,1,8,9) 167.7058 estimate D2E/DX2 ! ! D18 D(24,1,8,10) -78.7851 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -85.4244 estimate D2E/DX2 ! ! D20 D(1,2,3,19) 155.5132 estimate D2E/DX2 ! ! D21 D(1,2,3,20) 42.0041 estimate D2E/DX2 ! ! D22 D(21,2,3,4) 155.1902 estimate D2E/DX2 ! ! D23 D(21,2,3,19) 36.1278 estimate D2E/DX2 ! ! D24 D(21,2,3,20) -77.3813 estimate D2E/DX2 ! ! D25 D(22,2,3,4) 40.2773 estimate D2E/DX2 ! ! D26 D(22,2,3,19) -78.7851 estimate D2E/DX2 ! ! D27 D(22,2,3,20) 167.7058 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 110.877 estimate D2E/DX2 ! ! D29 D(2,3,4,17) -15.7501 estimate D2E/DX2 ! ! D30 D(2,3,4,18) -130.4297 estimate D2E/DX2 ! ! D31 D(19,3,4,5) -130.4297 estimate D2E/DX2 ! ! D32 D(19,3,4,17) 102.9431 estimate D2E/DX2 ! ! D33 D(19,3,4,18) -11.7365 estimate D2E/DX2 ! ! D34 D(20,3,4,5) -15.7501 estimate D2E/DX2 ! ! D35 D(20,3,4,17) -142.3773 estimate D2E/DX2 ! ! D36 D(20,3,4,18) 102.9431 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -85.4244 estimate D2E/DX2 ! ! D38 D(3,4,5,15) 155.1902 estimate D2E/DX2 ! ! D39 D(3,4,5,16) 40.2773 estimate D2E/DX2 ! ! D40 D(17,4,5,6) 42.0041 estimate D2E/DX2 ! ! D41 D(17,4,5,15) -77.3813 estimate D2E/DX2 ! ! D42 D(17,4,5,16) 167.7058 estimate D2E/DX2 ! ! D43 D(18,4,5,6) 155.5132 estimate D2E/DX2 ! ! D44 D(18,4,5,15) 36.1278 estimate D2E/DX2 ! ! D45 D(18,4,5,16) -78.7851 estimate D2E/DX2 ! ! D46 D(4,5,6,7) 63.9841 estimate D2E/DX2 ! ! D47 D(4,5,6,13) -61.6483 estimate D2E/DX2 ! ! D48 D(4,5,6,14) -175.9713 estimate D2E/DX2 ! ! D49 D(15,5,6,7) -175.9713 estimate D2E/DX2 ! ! D50 D(15,5,6,13) 58.3964 estimate D2E/DX2 ! ! D51 D(15,5,6,14) -55.9267 estimate D2E/DX2 ! ! D52 D(16,5,6,7) -61.6483 estimate D2E/DX2 ! ! D53 D(16,5,6,13) 172.7194 estimate D2E/DX2 ! ! D54 D(16,5,6,14) 58.3964 estimate D2E/DX2 ! ! D55 D(5,6,7,8) -85.4244 estimate D2E/DX2 ! ! D56 D(5,6,7,11) 155.5132 estimate D2E/DX2 ! ! D57 D(5,6,7,12) 42.0041 estimate D2E/DX2 ! ! D58 D(13,6,7,8) 40.2773 estimate D2E/DX2 ! ! D59 D(13,6,7,11) -78.7851 estimate D2E/DX2 ! ! D60 D(13,6,7,12) 167.7058 estimate D2E/DX2 ! ! D61 D(14,6,7,8) 155.1902 estimate D2E/DX2 ! ! D62 D(14,6,7,11) 36.1278 estimate D2E/DX2 ! ! D63 D(14,6,7,12) -77.3813 estimate D2E/DX2 ! ! D64 D(6,7,8,1) 110.877 estimate D2E/DX2 ! ! D65 D(6,7,8,9) -15.7501 estimate D2E/DX2 ! ! D66 D(6,7,8,10) -130.4297 estimate D2E/DX2 ! ! D67 D(11,7,8,1) -130.4297 estimate D2E/DX2 ! ! D68 D(11,7,8,9) 102.9431 estimate D2E/DX2 ! ! D69 D(11,7,8,10) -11.7365 estimate D2E/DX2 ! ! D70 D(12,7,8,1) -15.7501 estimate D2E/DX2 ! ! D71 D(12,7,8,9) -142.3773 estimate D2E/DX2 ! ! D72 D(12,7,8,10) 102.9431 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= 144 maximum allowed number of steps= 144. 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 1.535388 3 6 0 1.389672 0.000000 2.189396 4 6 0 2.024663 -1.392970 2.365028 5 6 0 3.243954 -1.665721 1.471803 6 6 0 2.919804 -2.184630 0.063585 7 6 0 2.139883 -1.208522 -0.829640 8 6 0 0.609539 -1.248859 -0.654008 9 1 0 0.278774 -2.166502 -0.115046 10 1 0 0.157323 -1.333347 -1.672492 11 1 0 2.363421 -1.490111 -1.887793 12 1 0 2.542592 -0.175710 -0.715281 13 1 0 2.386960 -3.162957 0.123297 14 1 0 3.896407 -2.404608 -0.433698 15 1 0 3.870001 -2.446881 1.969086 16 1 0 3.889433 -0.757755 1.412091 17 1 0 1.273141 -2.207887 2.250669 18 1 0 2.375767 -1.470346 3.423181 19 1 0 1.267247 0.443453 3.207880 20 1 0 2.069251 0.699747 1.650434 21 1 0 -0.535579 0.925984 1.859648 22 1 0 -0.609287 -0.850030 1.923757 23 1 0 -1.067072 0.075154 -0.324260 24 1 0 0.496652 0.920391 -0.388369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535388 0.000000 3 C 2.593192 1.535876 0.000000 4 C 3.410716 2.593825 1.540917 0.000000 5 C 3.932438 3.647178 2.593825 1.535876 0.000000 6 C 3.647178 3.932438 3.410716 2.593192 1.535388 7 C 2.593825 3.410716 3.337353 3.202062 2.593192 8 C 1.535876 2.593192 3.202062 3.337353 3.410716 9 H 2.187391 2.737769 3.352354 3.130056 3.400171 10 H 2.144713 3.477508 4.267398 4.448830 4.418637 11 H 3.371936 4.418637 4.448830 4.267398 3.477508 12 H 2.647126 3.400171 3.130056 3.352354 2.737769 13 H 3.964477 4.206647 3.907384 2.879145 2.189662 14 H 4.599155 4.984118 4.352756 3.515638 2.145363 15 H 4.984118 4.599155 3.491102 2.161659 1.117782 16 H 4.206647 3.964477 2.725289 2.188368 1.115622 17 H 3.400171 2.647126 2.211809 1.114430 2.187391 18 H 4.418637 3.371936 2.157899 1.117563 2.144713 19 H 3.477508 2.144713 1.117563 2.157899 3.371936 20 H 2.737769 2.187391 1.114430 2.211809 2.647126 21 H 2.145363 1.117782 2.161659 3.491102 4.599155 22 H 2.189662 1.115622 2.188368 2.725289 3.964477 23 H 1.117782 2.145363 3.515638 4.352756 4.984118 24 H 1.115622 2.189662 2.879145 3.907384 4.206647 6 7 8 9 10 6 C 0.000000 7 C 1.535876 0.000000 8 C 2.593825 1.540917 0.000000 9 H 2.647126 2.211809 1.114430 0.000000 10 H 3.371936 2.157899 1.117563 1.770462 0.000000 11 H 2.144714 1.117563 2.157899 2.818845 2.222116 12 H 2.187391 1.114430 2.211809 3.073826 2.818845 13 H 1.115622 2.188368 2.725289 2.343967 3.397590 14 H 1.117782 2.161659 3.491102 3.639438 4.082030 15 H 2.145363 3.515638 4.352756 4.161626 5.318367 16 H 2.189662 2.879145 3.907384 4.165762 4.875921 17 H 2.737769 3.352354 3.130056 2.566533 4.171458 18 H 3.477508 4.267398 4.448830 4.171458 5.559330 19 H 4.418637 4.448830 4.267398 4.339445 5.311025 20 H 3.400171 3.130056 3.352354 3.812888 4.339445 21 H 4.984118 4.352756 3.515638 3.758465 4.249789 22 H 4.206647 3.907384 2.879145 2.584273 3.708678 23 H 4.599155 3.491102 2.161659 2.622993 2.302335 24 H 3.964477 2.725289 2.188368 3.106619 2.615999 11 12 13 14 15 11 H 0.000000 12 H 1.770462 0.000000 13 H 2.615999 3.106619 0.000000 14 H 2.302335 2.622993 1.778698 0.000000 15 H 4.249789 3.758465 2.473684 2.403301 0.000000 16 H 3.708678 2.584273 3.115030 2.473684 1.778698 17 H 4.339445 3.812888 2.584273 3.758465 2.622993 18 H 5.311025 4.339445 3.708678 4.249789 2.302335 19 H 5.559330 4.171458 4.875921 5.318367 4.082030 20 H 4.171458 2.566533 4.165762 4.161626 3.639438 21 H 5.318367 4.161626 5.317480 5.999565 5.549534 22 H 4.875921 4.165762 4.191514 5.317480 4.755629 23 H 4.082030 3.639438 4.755629 5.549534 5.999565 24 H 3.397590 2.343967 4.528664 4.755629 5.317480 16 17 18 19 20 16 H 0.000000 17 H 3.106619 0.000000 18 H 2.615999 1.770462 0.000000 19 H 3.397590 2.818845 2.222116 0.000000 20 H 2.343967 3.073826 2.818845 1.770462 0.000000 21 H 4.755629 3.639438 4.082030 2.302335 2.622993 22 H 4.528664 2.343967 3.397590 2.615999 3.106619 23 H 5.317480 4.161626 5.318367 4.249789 3.758465 24 H 4.191514 4.165762 4.875921 3.708678 2.584273 21 22 23 24 21 H 0.000000 22 H 1.778698 0.000000 23 H 2.403301 2.473684 0.000000 24 H 2.473684 3.115030 1.778698 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.816885 0.751630 0.156227 2 6 0 -1.816885 -0.751630 -0.156227 3 6 0 -0.638274 -1.541781 0.431524 4 6 0 0.638274 -1.541781 -0.431524 5 6 0 1.816885 -0.751630 0.156227 6 6 0 1.816885 0.751630 -0.156227 7 6 0 0.638274 1.541781 0.431524 8 6 0 -0.638274 1.541781 -0.431524 9 1 0 -0.432635 1.208139 -1.474764 10 1 0 -0.977047 2.602291 -0.528989 11 1 0 0.977047 2.602291 0.528989 12 1 0 0.432635 1.208139 1.474764 13 1 0 1.883288 0.919470 -1.257151 14 1 0 2.761708 1.171181 0.268885 15 1 0 2.761708 -1.171181 -0.268885 16 1 0 1.883288 -0.919470 1.257151 17 1 0 0.432635 -1.208139 -1.474764 18 1 0 0.977047 -2.602291 -0.528989 19 1 0 -0.977047 -2.602291 0.528989 20 1 0 -0.432635 -1.208139 1.474764 21 1 0 -2.761708 -1.171181 0.268885 22 1 0 -1.883288 -0.919470 -1.257151 23 1 0 -2.761708 1.171181 -0.268885 24 1 0 -1.883288 0.919470 1.257151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4064818 1.9871592 1.2296529 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6423342577 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.45D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 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) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (A) (B2) (A) (B1) (B3) (A) (B2) (B3) Virtual (A) (B1) (B3) (B2) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (A) (B3) (B2) (B1) (B2) (B1) (B3) (A) (B1) (B3) (B2) (A) (B3) (B1) (B2) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B3) (B2) (B2) (A) (B1) (B3) (A) (B1) (A) (B1) (B3) (B2) (B2) (B3) (B2) (A) (A) (B1) (B3) (B1) (B3) (B2) (B2) (B3) (A) (B3) (B1) (B2) (A) (A) (B1) (B2) (B3) (B1) (B2) (A) (B3) (A) (B1) (B2) (B1) (A) (B3) (B3) (A) (B1) (B2) (A) (B1) (B3) (B2) (B2) (A) (B3) (B2) (B1) (A) (B3) (B1) (A) (B2) (B3) (A) (B3) (B2) (B1) (B3) (B2) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (B1) (B2) (B3) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=84548335. 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) = -314.482843143 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0111 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (A) (A) (B2) (B1) (B3) (A) (B2) (B3) Virtual (A) (B1) (B3) (B2) (A) (B2) (B1) (B3) (A) (B1) (B2) (B3) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B1) (B3) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B2) (B3) (B2) (A) (B1) (B3) (A) (B1) (A) (B2) (B1) (B3) (B2) (B3) (B2) (A) (A) (B1) (B3) (B1) (B3) (B2) (A) (B3) (B2) (B3) (B1) (B2) (A) (A) (B1) (B2) (B1) (B3) (A) (B2) (B3) (A) (B1) (B2) (B1) (B3) (A) (B3) (A) (B1) (B2) (B1) (A) (B3) (B2) (B2) (A) (B3) (B2) (B3) (B1) (A) (B1) (A) (B2) (B3) (A) (B3) (B1) (B2) (B3) (B2) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (B1) (B2) (B3) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17606 -10.17604 -10.17596 -10.17587 -10.17583 Alpha occ. eigenvalues -- -10.17574 -10.17566 -10.17562 -0.81172 -0.76433 Alpha occ. eigenvalues -- -0.76026 -0.66408 -0.66318 -0.56720 -0.55590 Alpha occ. eigenvalues -- -0.55307 -0.47065 -0.44814 -0.43589 -0.41198 Alpha occ. eigenvalues -- -0.41044 -0.39504 -0.38563 -0.37453 -0.34604 Alpha occ. eigenvalues -- -0.32980 -0.32773 -0.31996 -0.31983 -0.31210 Alpha occ. eigenvalues -- -0.28231 -0.27793 Alpha virt. eigenvalues -- 0.07254 0.08599 0.10632 0.12156 0.13087 Alpha virt. eigenvalues -- 0.14754 0.14902 0.15140 0.16523 0.17040 Alpha virt. eigenvalues -- 0.17502 0.18348 0.19752 0.20332 0.20834 Alpha virt. eigenvalues -- 0.22029 0.22472 0.25399 0.25560 0.28298 Alpha virt. eigenvalues -- 0.28753 0.30175 0.33450 0.34810 0.48652 Alpha virt. eigenvalues -- 0.52703 0.53360 0.54188 0.55428 0.56347 Alpha virt. eigenvalues -- 0.57297 0.58890 0.63167 0.64696 0.66529 Alpha virt. eigenvalues -- 0.67072 0.71121 0.71856 0.74509 0.74790 Alpha virt. eigenvalues -- 0.75854 0.76039 0.79628 0.80963 0.83159 Alpha virt. eigenvalues -- 0.84605 0.86078 0.86653 0.87118 0.88288 Alpha virt. eigenvalues -- 0.88933 0.90834 0.91853 0.93577 0.94848 Alpha virt. eigenvalues -- 0.95186 0.95297 0.97024 0.97575 0.97878 Alpha virt. eigenvalues -- 0.99217 0.99630 1.01125 1.18733 1.20501 Alpha virt. eigenvalues -- 1.24183 1.27674 1.37693 1.38000 1.55815 Alpha virt. eigenvalues -- 1.59350 1.59501 1.62660 1.63397 1.68283 Alpha virt. eigenvalues -- 1.70910 1.72887 1.76184 1.81518 1.85022 Alpha virt. eigenvalues -- 1.85114 1.87388 1.89065 1.89608 1.91196 Alpha virt. eigenvalues -- 1.97072 1.97601 2.01484 2.03462 2.07242 Alpha virt. eigenvalues -- 2.09998 2.10267 2.20456 2.25279 2.25657 Alpha virt. eigenvalues -- 2.26370 2.34649 2.35829 2.37005 2.41285 Alpha virt. eigenvalues -- 2.41774 2.42425 2.43549 2.43814 2.55941 Alpha virt. eigenvalues -- 2.62102 2.62629 2.69615 2.70873 2.71566 Alpha virt. eigenvalues -- 2.73686 2.75577 4.07343 4.17004 4.21551 Alpha virt. eigenvalues -- 4.41668 4.46619 4.51941 4.60000 4.60400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994531 0.386107 -0.046455 -0.001638 0.000716 0.002222 2 C 0.386107 4.994531 0.370782 -0.037082 0.002222 0.000716 3 C -0.046455 0.370782 5.026387 0.360015 -0.037082 -0.001638 4 C -0.001638 -0.037082 0.360015 5.026387 0.370782 -0.046455 5 C 0.000716 0.002222 -0.037082 0.370782 4.994531 0.386107 6 C 0.002222 0.000716 -0.001638 -0.046455 0.386107 4.994531 7 C -0.037082 -0.001638 0.005169 -0.003663 -0.046455 0.370782 8 C 0.370782 -0.046455 -0.003663 0.005169 -0.001638 -0.037082 9 H -0.039247 -0.006649 -0.000790 -0.000476 0.000300 -0.008110 10 H -0.035113 0.005035 -0.000055 -0.000026 -0.000041 0.003690 11 H 0.003690 -0.000041 -0.000026 -0.000055 0.005035 -0.035113 12 H -0.008110 0.000300 -0.000476 -0.000790 -0.006649 -0.039247 13 H 0.000223 0.000049 -0.000156 -0.006210 -0.037411 0.372546 14 H -0.000132 -0.000016 -0.000141 0.005553 -0.036811 0.363580 15 H -0.000016 -0.000132 0.004868 -0.036090 0.363580 -0.036811 16 H 0.000049 0.000223 -0.009297 -0.042144 0.372546 -0.037411 17 H 0.000300 -0.008110 -0.043198 0.374052 -0.039247 -0.006649 18 H -0.000041 0.003690 -0.036266 0.368028 -0.035113 0.005035 19 H 0.005035 -0.035113 0.368028 -0.036266 0.003690 -0.000041 20 H -0.006649 -0.039247 0.374052 -0.043198 -0.008110 0.000300 21 H -0.036811 0.363580 -0.036090 0.004868 -0.000132 -0.000016 22 H -0.037411 0.372546 -0.042144 -0.009297 0.000223 0.000049 23 H 0.363580 -0.036811 0.005553 -0.000141 -0.000016 -0.000132 24 H 0.372546 -0.037411 -0.006210 -0.000156 0.000049 0.000223 7 8 9 10 11 12 1 C -0.037082 0.370782 -0.039247 -0.035113 0.003690 -0.008110 2 C -0.001638 -0.046455 -0.006649 0.005035 -0.000041 0.000300 3 C 0.005169 -0.003663 -0.000790 -0.000055 -0.000026 -0.000476 4 C -0.003663 0.005169 -0.000476 -0.000026 -0.000055 -0.000790 5 C -0.046455 -0.001638 0.000300 -0.000041 0.005035 -0.006649 6 C 0.370782 -0.037082 -0.008110 0.003690 -0.035113 -0.039247 7 C 5.026387 0.360015 -0.043198 -0.036266 0.368028 0.374052 8 C 0.360015 5.026387 0.374052 0.368028 -0.036266 -0.043198 9 H -0.043198 0.374052 0.606831 -0.037257 0.003142 0.004010 10 H -0.036266 0.368028 -0.037257 0.624961 -0.013182 0.003142 11 H 0.368028 -0.036266 0.003142 -0.013182 0.624961 -0.037257 12 H 0.374052 -0.043198 0.004010 0.003142 -0.037257 0.606831 13 H -0.042144 -0.009297 0.005742 0.000471 -0.000240 0.005064 14 H -0.036090 0.004868 0.000248 -0.000258 -0.008690 -0.000024 15 H 0.005553 -0.000141 -0.000069 0.000003 -0.000209 0.000088 16 H -0.006210 -0.000156 0.000042 0.000001 0.000028 0.004712 17 H -0.000790 -0.000476 0.002116 0.000009 -0.000015 0.000197 18 H -0.000055 -0.000026 0.000009 -0.000001 0.000003 -0.000015 19 H -0.000026 -0.000055 -0.000015 0.000003 -0.000001 0.000009 20 H -0.000476 -0.000790 0.000197 -0.000015 0.000009 0.002116 21 H -0.000141 0.005553 0.000088 -0.000209 0.000003 -0.000069 22 H -0.000156 -0.006210 0.004712 0.000028 0.000001 0.000042 23 H 0.004868 -0.036090 -0.000024 -0.008690 -0.000258 0.000248 24 H -0.009297 -0.042144 0.005064 -0.000240 0.000471 0.005742 13 14 15 16 17 18 1 C 0.000223 -0.000132 -0.000016 0.000049 0.000300 -0.000041 2 C 0.000049 -0.000016 -0.000132 0.000223 -0.008110 0.003690 3 C -0.000156 -0.000141 0.004868 -0.009297 -0.043198 -0.036266 4 C -0.006210 0.005553 -0.036090 -0.042144 0.374052 0.368028 5 C -0.037411 -0.036811 0.363580 0.372546 -0.039247 -0.035113 6 C 0.372546 0.363580 -0.036811 -0.037411 -0.006649 0.005035 7 C -0.042144 -0.036090 0.005553 -0.006210 -0.000790 -0.000055 8 C -0.009297 0.004868 -0.000141 -0.000156 -0.000476 -0.000026 9 H 0.005742 0.000248 -0.000069 0.000042 0.002116 0.000009 10 H 0.000471 -0.000258 0.000003 0.000001 0.000009 -0.000001 11 H -0.000240 -0.008690 -0.000209 0.000028 -0.000015 0.000003 12 H 0.005064 -0.000024 0.000088 0.004712 0.000197 -0.000015 13 H 0.615739 -0.036832 -0.003795 0.005292 0.004712 0.000028 14 H -0.036832 0.632200 -0.004256 -0.003795 0.000088 -0.000209 15 H -0.003795 -0.004256 0.632200 -0.036832 -0.000024 -0.008690 16 H 0.005292 -0.003795 -0.036832 0.615739 0.005064 -0.000240 17 H 0.004712 0.000088 -0.000024 0.005064 0.606831 -0.037257 18 H 0.000028 -0.000209 -0.008690 -0.000240 -0.037257 0.624961 19 H 0.000001 0.000003 -0.000258 0.000471 0.003142 -0.013182 20 H 0.000042 -0.000069 0.000248 0.005742 0.004010 0.003142 21 H -0.000001 -0.000000 0.000003 -0.000002 0.000248 -0.000258 22 H -0.000026 -0.000001 -0.000002 0.000009 0.005742 0.000471 23 H -0.000002 0.000003 -0.000000 -0.000001 -0.000069 0.000003 24 H 0.000009 -0.000002 -0.000001 -0.000026 0.000042 0.000001 19 20 21 22 23 24 1 C 0.005035 -0.006649 -0.036811 -0.037411 0.363580 0.372546 2 C -0.035113 -0.039247 0.363580 0.372546 -0.036811 -0.037411 3 C 0.368028 0.374052 -0.036090 -0.042144 0.005553 -0.006210 4 C -0.036266 -0.043198 0.004868 -0.009297 -0.000141 -0.000156 5 C 0.003690 -0.008110 -0.000132 0.000223 -0.000016 0.000049 6 C -0.000041 0.000300 -0.000016 0.000049 -0.000132 0.000223 7 C -0.000026 -0.000476 -0.000141 -0.000156 0.004868 -0.009297 8 C -0.000055 -0.000790 0.005553 -0.006210 -0.036090 -0.042144 9 H -0.000015 0.000197 0.000088 0.004712 -0.000024 0.005064 10 H 0.000003 -0.000015 -0.000209 0.000028 -0.008690 -0.000240 11 H -0.000001 0.000009 0.000003 0.000001 -0.000258 0.000471 12 H 0.000009 0.002116 -0.000069 0.000042 0.000248 0.005742 13 H 0.000001 0.000042 -0.000001 -0.000026 -0.000002 0.000009 14 H 0.000003 -0.000069 -0.000000 -0.000001 0.000003 -0.000002 15 H -0.000258 0.000248 0.000003 -0.000002 -0.000000 -0.000001 16 H 0.000471 0.005742 -0.000002 0.000009 -0.000001 -0.000026 17 H 0.003142 0.004010 0.000248 0.005742 -0.000069 0.000042 18 H -0.013182 0.003142 -0.000258 0.000471 0.000003 0.000001 19 H 0.624961 -0.037257 -0.008690 -0.000240 -0.000209 0.000028 20 H -0.037257 0.606831 -0.000024 0.005064 0.000088 0.004712 21 H -0.008690 -0.000024 0.632200 -0.036832 -0.004256 -0.003795 22 H -0.000240 0.005064 -0.036832 0.615739 -0.003795 0.005292 23 H -0.000209 0.000088 -0.004256 -0.003795 0.632200 -0.036832 24 H 0.000028 0.004712 -0.003795 0.005292 -0.036832 0.615739 Mulliken charges: 1 1 C -0.251074 2 C -0.251074 3 C -0.251167 4 C -0.251167 5 C -0.251074 6 C -0.251074 7 C -0.251167 8 C -0.251167 9 H 0.129284 10 H 0.125981 11 H 0.125981 12 H 0.129284 13 H 0.126195 14 H 0.120781 15 H 0.120781 16 H 0.126195 17 H 0.129284 18 H 0.125981 19 H 0.125981 20 H 0.129284 21 H 0.120781 22 H 0.126195 23 H 0.120781 24 H 0.126195 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004098 2 C -0.004098 3 C 0.004098 4 C 0.004098 5 C -0.004098 6 C -0.004098 7 C 0.004098 8 C 0.004098 Electronic spatial extent (au): = 1090.9554 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0405 YY= -53.4030 ZZ= -52.7196 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6528 YY= -0.0153 ZZ= 0.6681 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.3566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.0332 YYYY= -604.6989 ZZZZ= -154.5642 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -226.4834 XXZZ= -150.5267 YYZZ= -132.0749 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.066423342577D+02 E-N=-1.539367964535D+03 KE= 3.110261449709D+02 Symmetry A KE= 8.002850177817D+01 Symmetry B1 KE= 7.521603536997D+01 Symmetry B2 KE= 7.794458151183D+01 Symmetry B3 KE= 7.783702631092D+01 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 -0.016378827 0.001186032 -0.001855098 2 6 -0.008249953 0.014198975 0.001855098 3 6 -0.006251595 0.008909355 0.014295875 4 6 0.009455965 -0.003779703 0.014803029 5 6 0.008978242 -0.013033109 0.004758493 6 6 0.015650538 -0.002351898 -0.004758493 7 6 0.007544300 -0.006839954 -0.014803029 8 6 -0.010748671 0.001710302 -0.014295875 9 1 0.004609667 0.008675259 -0.003984564 10 1 0.004059993 -0.000002719 0.010746609 11 1 -0.001696891 0.003785644 0.010712732 12 1 -0.005020851 -0.009333496 0.000250592 13 1 0.003788459 0.009725489 0.000139699 14 1 -0.009522541 0.001035930 0.004635911 15 1 -0.005107749 0.008103261 -0.004635911 16 1 -0.007078327 -0.007670388 -0.000139699 17 1 0.006185501 0.008605967 -0.000250592 18 1 -0.004146344 -0.000135515 -0.010712732 19 1 0.001783242 -0.003647409 -0.010746609 20 1 -0.005774316 -0.007947731 0.003984564 21 1 0.004311850 -0.009377360 -0.002591655 22 1 0.006598807 0.006902757 -0.004214827 23 1 0.010318440 0.000238169 0.002591655 24 1 -0.003308939 -0.008957859 0.004214827 ------------------------------------------------------------------- Cartesian Forces: Max 0.016378827 RMS 0.007682971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011436503 RMS 0.004073590 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00274 0.00291 0.00566 0.00672 0.00706 Eigenvalues --- 0.01737 0.01958 0.03086 0.03126 0.03183 Eigenvalues --- 0.03864 0.04191 0.04319 0.04605 0.04611 Eigenvalues --- 0.04728 0.04732 0.04743 0.05355 0.05914 Eigenvalues --- 0.06169 0.06533 0.07134 0.07257 0.08721 Eigenvalues --- 0.08724 0.08737 0.08750 0.08756 0.08769 Eigenvalues --- 0.08786 0.08809 0.12536 0.12537 0.12565 Eigenvalues --- 0.12565 0.12604 0.13874 0.15379 0.21903 Eigenvalues --- 0.21908 0.21930 0.26899 0.27399 0.28215 Eigenvalues --- 0.28635 0.28684 0.28887 0.28904 0.28927 Eigenvalues --- 0.31790 0.31790 0.31790 0.31790 0.31812 Eigenvalues --- 0.31812 0.31812 0.31812 0.32012 0.32012 Eigenvalues --- 0.32012 0.32012 0.32135 0.32135 0.32135 Eigenvalues --- 0.32135 RFO step: Lambda=-1.08896104D-02 EMin= 2.73943883D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02524941 RMS(Int)= 0.00044349 Iteration 2 RMS(Cart)= 0.00057279 RMS(Int)= 0.00034407 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00034407 ClnCor: largest displacement from symmetrization is 1.82D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90146 0.00187 0.00000 0.00612 0.00611 2.90757 R2 2.90238 0.00388 0.00000 0.01317 0.01321 2.91559 R3 2.11230 -0.01059 0.00000 -0.03220 -0.03220 2.08010 R4 2.10822 -0.01033 0.00000 -0.03121 -0.03121 2.07701 R5 2.90238 0.00388 0.00000 0.01317 0.01321 2.91559 R6 2.11230 -0.01059 0.00000 -0.03220 -0.03220 2.08010 R7 2.10822 -0.01033 0.00000 -0.03121 -0.03121 2.07701 R8 2.91191 0.00735 0.00000 0.02454 0.02449 2.93640 R9 2.11189 -0.01144 0.00000 -0.03476 -0.03476 2.07713 R10 2.10597 -0.01044 0.00000 -0.03142 -0.03142 2.07455 R11 2.90238 0.00388 0.00000 0.01317 0.01321 2.91559 R12 2.10597 -0.01044 0.00000 -0.03142 -0.03142 2.07455 R13 2.11189 -0.01144 0.00000 -0.03476 -0.03476 2.07713 R14 2.90146 0.00187 0.00000 0.00612 0.00611 2.90757 R15 2.11230 -0.01059 0.00000 -0.03220 -0.03220 2.08010 R16 2.10822 -0.01033 0.00000 -0.03121 -0.03121 2.07701 R17 2.90238 0.00388 0.00000 0.01317 0.01321 2.91559 R18 2.10822 -0.01033 0.00000 -0.03121 -0.03121 2.07701 R19 2.11230 -0.01059 0.00000 -0.03220 -0.03220 2.08010 R20 2.91191 0.00735 0.00000 0.02454 0.02449 2.93640 R21 2.11189 -0.01144 0.00000 -0.03476 -0.03476 2.07713 R22 2.10597 -0.01044 0.00000 -0.03142 -0.03142 2.07455 R23 2.10597 -0.01044 0.00000 -0.03142 -0.03142 2.07455 R24 2.11189 -0.01144 0.00000 -0.03476 -0.03476 2.07713 A1 2.01067 0.00142 0.00000 0.03229 0.03118 2.04185 A2 1.86512 0.00068 0.00000 0.00734 0.00720 1.87232 A3 1.92636 -0.00153 0.00000 -0.02309 -0.02268 1.90368 A4 1.88600 0.00057 0.00000 0.00712 0.00684 1.89284 A5 1.92401 -0.00137 0.00000 -0.02265 -0.02212 1.90189 A6 1.84266 0.00027 0.00000 -0.00183 -0.00189 1.84077 A7 2.01067 0.00142 0.00000 0.03229 0.03118 2.04185 A8 1.86512 0.00068 0.00000 0.00734 0.00720 1.87232 A9 1.92636 -0.00153 0.00000 -0.02309 -0.02268 1.90368 A10 1.88600 0.00057 0.00000 0.00712 0.00684 1.89284 A11 1.92401 -0.00137 0.00000 -0.02265 -0.02212 1.90189 A12 1.84266 0.00027 0.00000 -0.00183 -0.00189 1.84077 A13 2.00578 0.00400 0.00000 0.03254 0.03169 2.03747 A14 1.86393 0.00033 0.00000 0.01044 0.01000 1.87393 A15 1.92390 -0.00224 0.00000 -0.02146 -0.02109 1.90282 A16 1.87546 0.00029 0.00000 0.01128 0.01088 1.88634 A17 1.95136 -0.00307 0.00000 -0.03143 -0.03113 1.92023 A18 1.83216 0.00067 0.00000 -0.00091 -0.00083 1.83133 A19 2.00578 0.00400 0.00000 0.03254 0.03169 2.03747 A20 1.95136 -0.00307 0.00000 -0.03143 -0.03113 1.92023 A21 1.87546 0.00029 0.00000 0.01128 0.01088 1.88634 A22 1.92390 -0.00224 0.00000 -0.02146 -0.02109 1.90282 A23 1.86393 0.00033 0.00000 0.01044 0.01000 1.87393 A24 1.83216 0.00067 0.00000 -0.00091 -0.00083 1.83133 A25 2.01067 0.00142 0.00000 0.03229 0.03118 2.04185 A26 1.88600 0.00057 0.00000 0.00712 0.00684 1.89284 A27 1.92401 -0.00137 0.00000 -0.02265 -0.02212 1.90189 A28 1.86512 0.00068 0.00000 0.00734 0.00720 1.87232 A29 1.92636 -0.00153 0.00000 -0.02309 -0.02268 1.90368 A30 1.84266 0.00027 0.00000 -0.00183 -0.00189 1.84077 A31 2.01067 0.00142 0.00000 0.03229 0.03118 2.04185 A32 1.92636 -0.00153 0.00000 -0.02309 -0.02268 1.90368 A33 1.86512 0.00068 0.00000 0.00734 0.00720 1.87232 A34 1.92401 -0.00137 0.00000 -0.02265 -0.02212 1.90189 A35 1.88600 0.00057 0.00000 0.00712 0.00684 1.89284 A36 1.84266 0.00027 0.00000 -0.00183 -0.00189 1.84077 A37 2.00578 0.00400 0.00000 0.03254 0.03169 2.03747 A38 1.86393 0.00033 0.00000 0.01044 0.01000 1.87393 A39 1.92390 -0.00224 0.00000 -0.02146 -0.02109 1.90282 A40 1.87546 0.00029 0.00000 0.01128 0.01088 1.88634 A41 1.95136 -0.00307 0.00000 -0.03143 -0.03113 1.92023 A42 1.83216 0.00067 0.00000 -0.00091 -0.00083 1.83133 A43 2.00578 0.00400 0.00000 0.03254 0.03169 2.03747 A44 1.92390 -0.00224 0.00000 -0.02146 -0.02109 1.90282 A45 1.86393 0.00033 0.00000 0.01044 0.01000 1.87393 A46 1.95136 -0.00307 0.00000 -0.03143 -0.03113 1.92023 A47 1.87546 0.00029 0.00000 0.01128 0.01088 1.88634 A48 1.83216 0.00067 0.00000 -0.00091 -0.00083 1.83133 D1 1.11673 -0.00308 0.00000 -0.04231 -0.04266 1.07407 D2 -3.07128 -0.00098 0.00000 -0.00791 -0.00802 -3.07930 D3 -1.07597 -0.00105 0.00000 -0.01762 -0.01768 -1.09364 D4 -3.07128 -0.00098 0.00000 -0.00791 -0.00802 -3.07930 D5 -0.97610 0.00112 0.00000 0.02650 0.02663 -0.94947 D6 1.01921 0.00105 0.00000 0.01679 0.01697 1.03618 D7 -1.07597 -0.00105 0.00000 -0.01762 -0.01768 -1.09364 D8 1.01921 0.00105 0.00000 0.01679 0.01697 1.03618 D9 3.01452 0.00097 0.00000 0.00707 0.00731 3.02183 D10 -1.49094 0.00384 0.00000 0.05085 0.05144 -1.43950 D11 0.73311 0.00095 0.00000 0.01574 0.01594 0.74905 D12 2.71422 0.00082 0.00000 0.00974 0.00988 2.72410 D13 2.70858 0.00165 0.00000 0.01568 0.01598 2.72456 D14 -1.35056 -0.00124 0.00000 -0.01943 -0.01952 -1.37007 D15 0.63055 -0.00137 0.00000 -0.02543 -0.02558 0.60497 D16 0.70297 0.00173 0.00000 0.02591 0.02615 0.72912 D17 2.92702 -0.00115 0.00000 -0.00920 -0.00935 2.91767 D18 -1.37506 -0.00129 0.00000 -0.01520 -0.01541 -1.39047 D19 -1.49094 0.00384 0.00000 0.05085 0.05144 -1.43950 D20 2.71422 0.00082 0.00000 0.00974 0.00988 2.72410 D21 0.73311 0.00095 0.00000 0.01574 0.01594 0.74905 D22 2.70858 0.00165 0.00000 0.01568 0.01598 2.72456 D23 0.63055 -0.00137 0.00000 -0.02543 -0.02558 0.60497 D24 -1.35056 -0.00124 0.00000 -0.01943 -0.01952 -1.37007 D25 0.70297 0.00173 0.00000 0.02591 0.02615 0.72912 D26 -1.37506 -0.00129 0.00000 -0.01520 -0.01541 -1.39047 D27 2.92702 -0.00115 0.00000 -0.00920 -0.00935 2.91767 D28 1.93517 -0.00457 0.00000 -0.06549 -0.06613 1.86904 D29 -0.27489 -0.00214 0.00000 -0.03562 -0.03584 -0.31073 D30 -2.27643 -0.00149 0.00000 -0.02447 -0.02466 -2.30108 D31 -2.27643 -0.00149 0.00000 -0.02447 -0.02466 -2.30108 D32 1.79670 0.00093 0.00000 0.00541 0.00563 1.80232 D33 -0.20484 0.00158 0.00000 0.01656 0.01681 -0.18803 D34 -0.27489 -0.00214 0.00000 -0.03562 -0.03584 -0.31073 D35 -2.48495 0.00029 0.00000 -0.00574 -0.00556 -2.49051 D36 1.79670 0.00093 0.00000 0.00541 0.00563 1.80232 D37 -1.49094 0.00384 0.00000 0.05085 0.05144 -1.43950 D38 2.70858 0.00165 0.00000 0.01568 0.01598 2.72456 D39 0.70297 0.00173 0.00000 0.02591 0.02615 0.72912 D40 0.73311 0.00095 0.00000 0.01574 0.01594 0.74905 D41 -1.35056 -0.00124 0.00000 -0.01943 -0.01952 -1.37007 D42 2.92702 -0.00115 0.00000 -0.00920 -0.00935 2.91767 D43 2.71422 0.00082 0.00000 0.00974 0.00988 2.72410 D44 0.63055 -0.00137 0.00000 -0.02543 -0.02558 0.60497 D45 -1.37506 -0.00129 0.00000 -0.01520 -0.01541 -1.39047 D46 1.11673 -0.00308 0.00000 -0.04231 -0.04266 1.07407 D47 -1.07597 -0.00105 0.00000 -0.01762 -0.01768 -1.09364 D48 -3.07128 -0.00098 0.00000 -0.00791 -0.00802 -3.07930 D49 -3.07128 -0.00098 0.00000 -0.00791 -0.00802 -3.07930 D50 1.01921 0.00105 0.00000 0.01679 0.01697 1.03618 D51 -0.97610 0.00112 0.00000 0.02650 0.02663 -0.94947 D52 -1.07597 -0.00105 0.00000 -0.01762 -0.01768 -1.09364 D53 3.01452 0.00097 0.00000 0.00707 0.00731 3.02183 D54 1.01921 0.00105 0.00000 0.01679 0.01697 1.03618 D55 -1.49094 0.00384 0.00000 0.05085 0.05144 -1.43950 D56 2.71422 0.00082 0.00000 0.00974 0.00988 2.72410 D57 0.73311 0.00095 0.00000 0.01574 0.01594 0.74905 D58 0.70297 0.00173 0.00000 0.02591 0.02615 0.72912 D59 -1.37506 -0.00129 0.00000 -0.01520 -0.01541 -1.39047 D60 2.92702 -0.00115 0.00000 -0.00920 -0.00935 2.91767 D61 2.70858 0.00165 0.00000 0.01568 0.01598 2.72456 D62 0.63055 -0.00137 0.00000 -0.02543 -0.02558 0.60497 D63 -1.35056 -0.00124 0.00000 -0.01943 -0.01952 -1.37007 D64 1.93517 -0.00457 0.00000 -0.06549 -0.06613 1.86904 D65 -0.27489 -0.00214 0.00000 -0.03562 -0.03584 -0.31073 D66 -2.27643 -0.00149 0.00000 -0.02447 -0.02466 -2.30108 D67 -2.27643 -0.00149 0.00000 -0.02447 -0.02466 -2.30108 D68 1.79670 0.00093 0.00000 0.00541 0.00563 1.80232 D69 -0.20484 0.00158 0.00000 0.01656 0.01681 -0.18803 D70 -0.27489 -0.00214 0.00000 -0.03562 -0.03584 -0.31073 D71 -2.48495 0.00029 0.00000 -0.00574 -0.00556 -2.49051 D72 1.79670 0.00093 0.00000 0.00541 0.00563 1.80232 Item Value Threshold Converged? Maximum Force 0.011437 0.000450 NO RMS Force 0.004074 0.000300 NO Maximum Displacement 0.079611 0.001800 NO RMS Displacement 0.025108 0.001200 NO Predicted change in Energy=-5.991957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023757 -0.001427 -0.001492 2 6 0 -0.009138 0.021976 1.536880 3 6 0 1.371976 0.003204 2.224344 4 6 0 2.049445 -1.384830 2.394429 5 6 0 3.254012 -1.686224 1.478669 6 6 0 2.942640 -2.184676 0.056719 7 6 0 2.143438 -1.234363 -0.859041 8 6 0 0.598898 -1.234362 -0.688956 9 1 0 0.279333 -2.140044 -0.157175 10 1 0 0.145830 -1.317291 -1.686967 11 1 0 2.372188 -1.510530 -1.898068 12 1 0 2.534136 -0.214809 -0.744861 13 1 0 2.414981 -3.146703 0.120867 14 1 0 3.904596 -2.409274 -0.428908 15 1 0 3.877785 -2.452193 1.964296 16 1 0 3.887116 -0.790066 1.414521 17 1 0 1.304568 -2.183138 2.280248 18 1 0 2.397963 -1.469268 3.433456 19 1 0 1.247777 0.446738 3.222355 20 1 0 2.045719 0.687639 1.692563 21 1 0 -0.544391 0.929650 1.855103 22 1 0 -0.607714 -0.818909 1.914576 23 1 0 -1.074232 0.081465 -0.319715 24 1 0 0.469374 0.905326 -0.379188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538619 0.000000 3 C 2.627249 1.542866 0.000000 4 C 3.457225 2.636713 1.553876 0.000000 5 C 3.971546 3.683677 2.636713 1.542866 0.000000 6 C 3.683677 3.971546 3.457225 2.627249 1.538619 7 C 2.636713 3.457225 3.410863 3.258303 2.627249 8 C 1.542866 2.627249 3.258303 3.410863 3.457225 9 H 2.165590 2.761769 3.385116 3.195985 3.425003 10 H 2.145014 3.494401 4.306448 4.504009 4.451758 11 H 3.408070 4.451758 4.504009 4.306448 3.494401 12 H 2.672255 3.425003 3.195985 3.385116 2.761769 13 H 3.981856 4.233435 3.928663 2.899465 2.163469 14 H 4.627350 5.009252 4.390212 3.530198 2.141241 15 H 5.009252 4.627350 3.517908 2.160349 1.100743 16 H 4.233435 3.981856 2.758808 2.165871 1.099107 17 H 3.425003 2.672255 2.188095 1.097804 2.165590 18 H 4.451758 3.408070 2.163972 1.099169 2.145014 19 H 3.494401 2.145014 1.099169 2.163972 3.408070 20 H 2.761769 2.165590 1.097804 2.188095 2.672255 21 H 2.141241 1.100743 2.160349 3.517908 4.627350 22 H 2.163469 1.099107 2.165871 2.758808 3.981856 23 H 1.100743 2.141241 3.530198 4.390212 5.009252 24 H 1.099107 2.163469 2.899465 3.928663 4.233435 6 7 8 9 10 6 C 0.000000 7 C 1.542866 0.000000 8 C 2.636713 1.553876 0.000000 9 H 2.672255 2.188095 1.097804 0.000000 10 H 3.408070 2.163972 1.099169 1.742128 0.000000 11 H 2.145014 1.099169 2.163972 2.794108 2.244676 12 H 2.165590 1.097804 2.188095 3.022589 2.794108 13 H 1.099107 2.165871 2.758808 2.377322 3.429877 14 H 1.100743 2.160349 3.517908 3.645388 4.111381 15 H 2.141241 3.530198 4.390212 4.188906 5.342959 16 H 2.163469 2.899465 3.928663 4.160380 4.888191 17 H 2.761769 3.385116 3.195985 2.644616 4.222696 18 H 3.494401 4.306448 4.504009 4.222696 5.595885 19 H 4.451758 4.504009 4.306448 4.364693 5.331747 20 H 3.425003 3.195985 3.385116 3.812800 4.364693 21 H 5.009252 4.390212 3.530198 3.761756 4.251048 22 H 4.233435 3.928663 2.899465 2.612356 3.713129 23 H 4.627350 3.517908 2.160349 2.606465 2.305309 24 H 3.981856 2.758808 2.165871 3.059360 2.599037 11 12 13 14 15 11 H 0.000000 12 H 1.742128 0.000000 13 H 2.599037 3.059360 0.000000 14 H 2.305309 2.606465 1.750716 0.000000 15 H 4.251048 3.761756 2.453645 2.393739 0.000000 16 H 3.713129 2.612356 3.065039 2.453645 1.750716 17 H 4.364693 3.812800 2.612356 3.761756 2.606465 18 H 5.331747 4.364693 3.713129 4.251048 2.305309 19 H 5.595885 4.222696 4.888191 5.342959 4.111381 20 H 4.222696 2.644616 4.160380 4.188906 3.645388 21 H 5.342959 4.188906 5.327487 6.013203 5.568162 22 H 4.888191 4.160380 4.215769 5.327487 4.773866 23 H 4.111381 3.645388 4.773866 5.568162 6.013203 24 H 3.429877 2.377322 4.522652 4.773866 5.327487 16 17 18 19 20 16 H 0.000000 17 H 3.059360 0.000000 18 H 2.599037 1.742128 0.000000 19 H 3.429877 2.794108 2.244676 0.000000 20 H 2.377322 3.022589 2.794108 1.742128 0.000000 21 H 4.773866 3.645388 4.111381 2.305309 2.606465 22 H 4.522652 2.377322 3.429877 2.599037 3.059360 23 H 5.327487 4.188906 5.342959 4.251048 3.761756 24 H 4.215769 4.160380 4.888191 3.713129 2.612356 21 22 23 24 21 H 0.000000 22 H 1.750716 0.000000 23 H 2.393739 2.453645 0.000000 24 H 2.453645 3.065039 1.750716 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836277 0.755898 0.143023 2 6 0 -1.836277 -0.755898 -0.143023 3 6 0 -0.654979 -1.574643 0.417894 4 6 0 0.654979 -1.574643 -0.417894 5 6 0 1.836277 -0.755898 0.143023 6 6 0 1.836277 0.755898 -0.143023 7 6 0 0.654979 1.574643 0.417894 8 6 0 -0.654979 1.574643 -0.417894 9 1 0 -0.446178 1.244759 -1.443931 10 1 0 -0.995300 2.614930 -0.518672 11 1 0 0.995300 2.614930 0.518672 12 1 0 0.446178 1.244759 1.443931 13 1 0 1.898441 0.916023 -1.228624 14 1 0 2.771125 1.166413 0.268284 15 1 0 2.771125 -1.166413 -0.268284 16 1 0 1.898441 -0.916023 1.228624 17 1 0 0.446178 -1.244759 -1.443931 18 1 0 0.995300 -2.614930 -0.518672 19 1 0 -0.995300 -2.614930 0.518672 20 1 0 -0.446178 -1.244759 1.443931 21 1 0 -2.771125 -1.166413 0.268284 22 1 0 -1.898441 -0.916023 -1.228624 23 1 0 -2.771125 1.166413 -0.268284 24 1 0 -1.898441 0.916023 1.228624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3577214 1.9591743 1.1980148 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.7123903109 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.51D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/418832/Gau-13682.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) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (A) (A) (B2) (B1) (B3) (A) (B2) (B3) Virtual (A) (B1) (B3) (B2) (A) (B2) (B1) (B3) (A) (B1) (B2) (B3) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B1) (B3) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B2) (B3) (B2) (A) (B1) (B3) (A) (B1) (A) (B2) (B1) (B3) (B2) (B3) (B2) (A) (A) (B1) (B3) (B1) (B3) (B2) (A) (B3) (B2) (B3) (B1) (B2) (A) (A) (B1) (B2) (B1) (B3) (A) (B2) (B3) (A) (B1) (B2) (B1) (B3) (A) (B3) (A) (B1) (B2) (B1) (A) (B3) (B2) (B2) (A) (B3) (B2) (B3) (B1) (A) (B1) (A) (B2) (B3) (A) (B3) (B1) (B2) (B3) (B2) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (B1) (B2) (B3) 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=84548335. 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) = -314.488216237 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0105 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 -0.000266769 -0.000681731 0.000682747 2 6 0.000495643 0.000538759 -0.000682747 3 6 -0.001386375 0.000460898 0.001014335 4 6 0.001585443 -0.000142225 0.000793399 5 6 -0.000608210 -0.000718960 -0.000339476 6 6 0.000379336 0.000861932 0.000339476 7 6 0.000823222 -0.001362410 -0.000793399 8 6 -0.001022290 0.001043737 -0.001014335 9 1 0.000312403 -0.001085484 0.000271747 10 1 0.000872952 0.000927900 0.000736985 11 1 -0.000662532 -0.000591054 0.001173839 12 1 -0.000288167 0.001124281 -0.000051662 13 1 -0.000627588 -0.000562967 -0.000045802 14 1 -0.000988511 0.000834157 0.000360924 15 1 -0.001183215 0.000522469 -0.000360924 16 1 0.000230650 0.000810925 0.000045802 17 1 -0.001136756 -0.000234165 0.000051662 18 1 0.000240563 0.000854648 -0.001173839 19 1 -0.000450983 -0.001191494 -0.000736985 20 1 0.001112521 0.000195368 -0.000271747 21 1 0.001098954 -0.000657357 -0.000404253 22 1 -0.000185438 -0.000738548 0.000364768 23 1 0.001072773 -0.000699269 0.000404253 24 1 0.000582376 0.000490590 -0.000364768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585443 RMS 0.000752678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462511 RMS 0.000525841 Search for a local minimum. Step number 2 out of a maximum of 144 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= -5.37D-03 DEPred=-5.99D-03 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6812D-01 Trust test= 8.97D-01 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00291 0.00542 0.00646 0.00673 Eigenvalues --- 0.01704 0.01888 0.02990 0.03025 0.03059 Eigenvalues --- 0.03775 0.04121 0.04267 0.04475 0.04620 Eigenvalues --- 0.04654 0.04683 0.04808 0.05303 0.05774 Eigenvalues --- 0.06141 0.06665 0.07311 0.07322 0.09014 Eigenvalues --- 0.09020 0.09021 0.09032 0.09053 0.09054 Eigenvalues --- 0.09055 0.09065 0.12706 0.12719 0.12732 Eigenvalues --- 0.12737 0.12770 0.14072 0.15539 0.21937 Eigenvalues --- 0.21963 0.22132 0.27069 0.27458 0.28228 Eigenvalues --- 0.28642 0.28820 0.28864 0.28887 0.28904 Eigenvalues --- 0.30095 0.31790 0.31790 0.31790 0.31802 Eigenvalues --- 0.31812 0.31812 0.31812 0.32012 0.32012 Eigenvalues --- 0.32012 0.32066 0.32135 0.32135 0.32135 Eigenvalues --- 0.33637 RFO step: Lambda=-4.73803712D-04 EMin= 2.74123730D-03 Quartic linear search produced a step of -0.00947. Iteration 1 RMS(Cart)= 0.02869985 RMS(Int)= 0.00031833 Iteration 2 RMS(Cart)= 0.00039869 RMS(Int)= 0.00010697 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010697 ClnCor: largest displacement from symmetrization is 1.67D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90757 -0.00085 -0.00006 -0.00275 -0.00287 2.90470 R2 2.91559 -0.00141 -0.00013 -0.00400 -0.00402 2.91158 R3 2.08010 -0.00119 0.00030 -0.00518 -0.00488 2.07523 R4 2.07701 0.00079 0.00030 0.00102 0.00131 2.07832 R5 2.91559 -0.00141 -0.00013 -0.00400 -0.00402 2.91158 R6 2.08010 -0.00119 0.00030 -0.00518 -0.00488 2.07523 R7 2.07701 0.00079 0.00030 0.00102 0.00131 2.07832 R8 2.93640 -0.00146 -0.00023 -0.00431 -0.00469 2.93171 R9 2.07713 -0.00110 0.00033 -0.00500 -0.00467 2.07245 R10 2.07455 0.00094 0.00030 0.00145 0.00174 2.07629 R11 2.91559 -0.00141 -0.00013 -0.00400 -0.00402 2.91158 R12 2.07455 0.00094 0.00030 0.00145 0.00174 2.07629 R13 2.07713 -0.00110 0.00033 -0.00500 -0.00467 2.07245 R14 2.90757 -0.00085 -0.00006 -0.00275 -0.00287 2.90470 R15 2.08010 -0.00119 0.00030 -0.00518 -0.00488 2.07523 R16 2.07701 0.00079 0.00030 0.00102 0.00131 2.07832 R17 2.91559 -0.00141 -0.00013 -0.00400 -0.00402 2.91158 R18 2.07701 0.00079 0.00030 0.00102 0.00131 2.07832 R19 2.08010 -0.00119 0.00030 -0.00518 -0.00488 2.07523 R20 2.93640 -0.00146 -0.00023 -0.00431 -0.00469 2.93171 R21 2.07713 -0.00110 0.00033 -0.00500 -0.00467 2.07245 R22 2.07455 0.00094 0.00030 0.00145 0.00174 2.07629 R23 2.07455 0.00094 0.00030 0.00145 0.00174 2.07629 R24 2.07713 -0.00110 0.00033 -0.00500 -0.00467 2.07245 A1 2.04185 0.00041 -0.00030 0.00799 0.00753 2.04938 A2 1.87232 -0.00007 -0.00007 -0.00395 -0.00381 1.86850 A3 1.90368 0.00000 0.00021 0.00139 0.00150 1.90519 A4 1.89284 -0.00038 -0.00006 -0.00820 -0.00833 1.88451 A5 1.90189 -0.00024 0.00021 -0.00044 -0.00008 1.90181 A6 1.84077 0.00027 0.00002 0.00266 0.00265 1.84342 A7 2.04185 0.00041 -0.00030 0.00799 0.00753 2.04938 A8 1.87232 -0.00007 -0.00007 -0.00395 -0.00381 1.86850 A9 1.90368 0.00000 0.00021 0.00139 0.00150 1.90519 A10 1.89284 -0.00038 -0.00006 -0.00820 -0.00833 1.88451 A11 1.90189 -0.00024 0.00021 -0.00044 -0.00008 1.90181 A12 1.84077 0.00027 0.00002 0.00266 0.00265 1.84342 A13 2.03747 -0.00063 -0.00030 0.00046 0.00003 2.03750 A14 1.87393 0.00022 -0.00009 -0.00305 -0.00319 1.87074 A15 1.90282 0.00051 0.00020 0.00556 0.00588 1.90870 A16 1.88634 0.00001 -0.00010 -0.00463 -0.00457 1.88177 A17 1.92023 -0.00022 0.00029 -0.00323 -0.00303 1.91720 A18 1.83133 0.00019 0.00001 0.00533 0.00532 1.83665 A19 2.03747 -0.00063 -0.00030 0.00046 0.00003 2.03750 A20 1.92023 -0.00022 0.00029 -0.00323 -0.00303 1.91720 A21 1.88634 0.00001 -0.00010 -0.00463 -0.00457 1.88177 A22 1.90282 0.00051 0.00020 0.00556 0.00588 1.90870 A23 1.87393 0.00022 -0.00009 -0.00305 -0.00319 1.87074 A24 1.83133 0.00019 0.00001 0.00533 0.00532 1.83665 A25 2.04185 0.00041 -0.00030 0.00799 0.00753 2.04938 A26 1.89284 -0.00038 -0.00006 -0.00820 -0.00833 1.88451 A27 1.90189 -0.00024 0.00021 -0.00044 -0.00008 1.90181 A28 1.87232 -0.00007 -0.00007 -0.00395 -0.00381 1.86850 A29 1.90368 0.00000 0.00021 0.00139 0.00150 1.90519 A30 1.84077 0.00027 0.00002 0.00266 0.00265 1.84342 A31 2.04185 0.00041 -0.00030 0.00799 0.00753 2.04938 A32 1.90368 0.00000 0.00021 0.00139 0.00150 1.90519 A33 1.87232 -0.00007 -0.00007 -0.00395 -0.00381 1.86850 A34 1.90189 -0.00024 0.00021 -0.00044 -0.00008 1.90181 A35 1.89284 -0.00038 -0.00006 -0.00820 -0.00833 1.88451 A36 1.84077 0.00027 0.00002 0.00266 0.00265 1.84342 A37 2.03747 -0.00063 -0.00030 0.00046 0.00003 2.03750 A38 1.87393 0.00022 -0.00009 -0.00305 -0.00319 1.87074 A39 1.90282 0.00051 0.00020 0.00556 0.00588 1.90870 A40 1.88634 0.00001 -0.00010 -0.00463 -0.00457 1.88177 A41 1.92023 -0.00022 0.00029 -0.00323 -0.00303 1.91720 A42 1.83133 0.00019 0.00001 0.00533 0.00532 1.83665 A43 2.03747 -0.00063 -0.00030 0.00046 0.00003 2.03750 A44 1.90282 0.00051 0.00020 0.00556 0.00588 1.90870 A45 1.87393 0.00022 -0.00009 -0.00305 -0.00319 1.87074 A46 1.92023 -0.00022 0.00029 -0.00323 -0.00303 1.91720 A47 1.88634 0.00001 -0.00010 -0.00463 -0.00457 1.88177 A48 1.83133 0.00019 0.00001 0.00533 0.00532 1.83665 D1 1.07407 0.00017 0.00040 0.03827 0.03886 1.11293 D2 -3.07930 -0.00010 0.00008 0.02981 0.03000 -3.04929 D3 -1.09364 0.00018 0.00017 0.03157 0.03187 -1.06177 D4 -3.07930 -0.00010 0.00008 0.02981 0.03000 -3.04929 D5 -0.94947 -0.00038 -0.00025 0.02136 0.02115 -0.92833 D6 1.03618 -0.00010 -0.00016 0.02312 0.02301 1.05919 D7 -1.09364 0.00018 0.00017 0.03157 0.03187 -1.06177 D8 1.03618 -0.00010 -0.00016 0.02312 0.02301 1.05919 D9 3.02183 0.00018 -0.00007 0.02487 0.02488 3.04671 D10 -1.43950 -0.00002 -0.00049 -0.00378 -0.00404 -1.44354 D11 0.74905 -0.00036 -0.00015 -0.00303 -0.00307 0.74598 D12 2.72410 0.00023 -0.00009 0.00434 0.00437 2.72847 D13 2.72456 0.00009 -0.00015 0.00241 0.00243 2.72699 D14 -1.37007 -0.00025 0.00018 0.00316 0.00340 -1.36668 D15 0.60497 0.00034 0.00024 0.01053 0.01084 0.61582 D16 0.72912 0.00010 -0.00025 0.00383 0.00373 0.73285 D17 2.91767 -0.00024 0.00009 0.00458 0.00470 2.92236 D18 -1.39047 0.00034 0.00015 0.01195 0.01214 -1.37833 D19 -1.43950 -0.00002 -0.00049 -0.00378 -0.00404 -1.44354 D20 2.72410 0.00023 -0.00009 0.00434 0.00437 2.72847 D21 0.74905 -0.00036 -0.00015 -0.00303 -0.00307 0.74598 D22 2.72456 0.00009 -0.00015 0.00241 0.00243 2.72699 D23 0.60497 0.00034 0.00024 0.01053 0.01084 0.61582 D24 -1.37007 -0.00025 0.00018 0.00316 0.00340 -1.36668 D25 0.72912 0.00010 -0.00025 0.00383 0.00373 0.73285 D26 -1.39047 0.00034 0.00015 0.01195 0.01214 -1.37833 D27 2.91767 -0.00024 0.00009 0.00458 0.00470 2.92236 D28 1.86904 -0.00020 0.00063 -0.04427 -0.04359 1.82545 D29 -0.31073 -0.00022 0.00034 -0.04947 -0.04906 -0.35979 D30 -2.30108 -0.00034 0.00023 -0.05159 -0.05131 -2.35239 D31 -2.30108 -0.00034 0.00023 -0.05159 -0.05131 -2.35239 D32 1.80232 -0.00036 -0.00005 -0.05679 -0.05678 1.74555 D33 -0.18803 -0.00047 -0.00016 -0.05891 -0.05902 -0.24705 D34 -0.31073 -0.00022 0.00034 -0.04947 -0.04906 -0.35979 D35 -2.49051 -0.00024 0.00005 -0.05467 -0.05453 -2.54504 D36 1.80232 -0.00036 -0.00005 -0.05679 -0.05678 1.74555 D37 -1.43950 -0.00002 -0.00049 -0.00378 -0.00404 -1.44354 D38 2.72456 0.00009 -0.00015 0.00241 0.00243 2.72699 D39 0.72912 0.00010 -0.00025 0.00383 0.00373 0.73285 D40 0.74905 -0.00036 -0.00015 -0.00303 -0.00307 0.74598 D41 -1.37007 -0.00025 0.00018 0.00316 0.00340 -1.36668 D42 2.91767 -0.00024 0.00009 0.00458 0.00470 2.92236 D43 2.72410 0.00023 -0.00009 0.00434 0.00437 2.72847 D44 0.60497 0.00034 0.00024 0.01053 0.01084 0.61582 D45 -1.39047 0.00034 0.00015 0.01195 0.01214 -1.37833 D46 1.07407 0.00017 0.00040 0.03827 0.03886 1.11293 D47 -1.09364 0.00018 0.00017 0.03157 0.03187 -1.06177 D48 -3.07930 -0.00010 0.00008 0.02981 0.03000 -3.04929 D49 -3.07930 -0.00010 0.00008 0.02981 0.03000 -3.04929 D50 1.03618 -0.00010 -0.00016 0.02312 0.02301 1.05919 D51 -0.94947 -0.00038 -0.00025 0.02136 0.02115 -0.92833 D52 -1.09364 0.00018 0.00017 0.03157 0.03187 -1.06177 D53 3.02183 0.00018 -0.00007 0.02487 0.02488 3.04671 D54 1.03618 -0.00010 -0.00016 0.02312 0.02301 1.05919 D55 -1.43950 -0.00002 -0.00049 -0.00378 -0.00404 -1.44354 D56 2.72410 0.00023 -0.00009 0.00434 0.00437 2.72847 D57 0.74905 -0.00036 -0.00015 -0.00303 -0.00307 0.74598 D58 0.72912 0.00010 -0.00025 0.00383 0.00373 0.73285 D59 -1.39047 0.00034 0.00015 0.01195 0.01214 -1.37833 D60 2.91767 -0.00024 0.00009 0.00458 0.00470 2.92236 D61 2.72456 0.00009 -0.00015 0.00241 0.00243 2.72699 D62 0.60497 0.00034 0.00024 0.01053 0.01084 0.61582 D63 -1.37007 -0.00025 0.00018 0.00316 0.00340 -1.36668 D64 1.86904 -0.00020 0.00063 -0.04427 -0.04359 1.82545 D65 -0.31073 -0.00022 0.00034 -0.04947 -0.04906 -0.35979 D66 -2.30108 -0.00034 0.00023 -0.05159 -0.05131 -2.35239 D67 -2.30108 -0.00034 0.00023 -0.05159 -0.05131 -2.35239 D68 1.80232 -0.00036 -0.00005 -0.05679 -0.05678 1.74555 D69 -0.18803 -0.00047 -0.00016 -0.05891 -0.05902 -0.24705 D70 -0.31073 -0.00022 0.00034 -0.04947 -0.04906 -0.35979 D71 -2.49051 -0.00024 0.00005 -0.05467 -0.05453 -2.54504 D72 1.80232 -0.00036 -0.00005 -0.05679 -0.05678 1.74555 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.094206 0.001800 NO RMS Displacement 0.028666 0.001200 NO Predicted change in Energy=-2.547650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004194 0.002347 -0.000857 2 6 0 -0.003949 0.002739 1.536245 3 6 0 1.363798 0.000317 2.245567 4 6 0 2.061806 -1.375247 2.411192 5 6 0 3.248094 -1.668155 1.472681 6 6 0 2.923807 -2.187283 0.062707 7 6 0 2.140248 -1.249675 -0.875804 8 6 0 0.597906 -1.225747 -0.710180 9 1 0 0.263077 -2.140460 -0.201860 10 1 0 0.152150 -1.272704 -1.711099 11 1 0 2.362580 -1.560381 -1.903798 12 1 0 2.540566 -0.230125 -0.789418 13 1 0 2.385127 -3.142606 0.144843 14 1 0 3.880454 -2.427795 -0.419932 15 1 0 3.883841 -2.422374 1.955320 16 1 0 3.870340 -0.765033 1.390545 17 1 0 1.321152 -2.182198 2.324806 18 1 0 2.438548 -1.438768 3.439186 19 1 0 1.210479 0.421502 3.246487 20 1 0 2.038963 0.702431 1.737248 21 1 0 -0.551091 0.898800 1.858227 22 1 0 -0.595458 -0.851178 1.897504 23 1 0 -1.049446 0.101018 -0.322839 24 1 0 0.503749 0.908466 -0.362116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537102 0.000000 3 C 2.630177 1.540739 0.000000 4 C 3.461806 2.632817 1.551394 0.000000 5 C 3.941988 3.656735 2.632817 1.540739 0.000000 6 C 3.656735 3.941988 3.461806 2.630177 1.537102 7 C 2.632817 3.461806 3.450843 3.290329 2.630177 8 C 1.540739 2.630177 3.290329 3.450843 3.461806 9 H 2.168746 2.772294 3.432844 3.263284 3.455067 10 H 2.138954 3.492329 4.329420 4.544291 4.458441 11 H 3.415395 4.458441 4.544291 4.329420 3.492329 12 H 2.674261 3.455067 3.263284 3.432844 2.772294 13 H 3.952318 4.187706 3.915881 2.892133 2.163763 14 H 4.601272 4.982240 4.397064 3.525706 2.135162 15 H 4.982240 4.601272 3.507747 2.150373 1.098163 16 H 4.187706 3.952318 2.756733 2.164458 1.099802 17 H 3.455067 2.674261 2.184369 1.098726 2.168746 18 H 4.458441 3.415395 2.156567 1.096696 2.138954 19 H 3.492329 2.138954 1.096696 2.156567 3.415395 20 H 2.772294 2.168746 1.098726 2.184369 2.674261 21 H 2.135162 1.098163 2.150373 3.507747 4.601272 22 H 2.163763 1.099802 2.164458 2.756733 3.952318 23 H 1.098163 2.135162 3.525706 4.397064 4.982240 24 H 1.099802 2.163763 2.892133 3.915881 4.187706 6 7 8 9 10 6 C 0.000000 7 C 1.540739 0.000000 8 C 2.632817 1.551394 0.000000 9 H 2.674261 2.184369 1.098726 0.000000 10 H 3.415395 2.156567 1.096696 1.744450 0.000000 11 H 2.138954 1.096696 2.156567 2.764235 2.237385 12 H 2.168746 1.098726 2.184369 3.030109 2.764235 13 H 1.099802 2.164458 2.756733 2.372256 3.453584 14 H 1.098163 2.150373 3.507747 3.635318 4.111155 15 H 2.135162 3.525706 4.397064 4.224078 5.356294 16 H 2.163763 2.892133 3.915881 4.176110 4.868558 17 H 2.772294 3.432844 3.263284 2.739582 4.299101 18 H 3.492329 4.329420 4.544291 4.299101 5.637431 19 H 4.458441 4.544291 4.329420 4.399127 5.344908 20 H 3.455067 3.263284 3.432844 3.872460 4.399127 21 H 4.982240 4.397064 3.525706 3.760842 4.236751 22 H 4.187706 3.915881 2.892133 2.608958 3.709260 23 H 4.601272 3.507747 2.150373 2.600303 2.293078 24 H 3.952318 2.756733 2.164458 3.062606 2.588605 11 12 13 14 15 11 H 0.000000 12 H 1.744450 0.000000 13 H 2.588605 3.062606 0.000000 14 H 2.293078 2.600303 1.750980 0.000000 15 H 4.236751 3.760842 2.458191 2.375261 0.000000 16 H 3.709260 2.608958 3.067651 2.458191 1.750980 17 H 4.399127 3.872460 2.608958 3.760842 2.600303 18 H 5.344908 4.399127 3.709260 4.236751 2.293078 19 H 5.637431 4.299101 4.868558 5.356294 4.111155 20 H 4.299101 2.739582 4.176110 4.224078 3.635318 21 H 5.356294 4.224078 5.281101 5.991230 5.541502 22 H 4.868558 4.176110 4.148054 5.281101 4.747222 23 H 4.111155 3.635318 4.747222 5.541502 5.991230 24 H 3.453584 2.372256 4.495306 4.747222 5.281101 16 17 18 19 20 16 H 0.000000 17 H 3.062606 0.000000 18 H 2.588605 1.744450 0.000000 19 H 3.453584 2.764235 2.237385 0.000000 20 H 2.372256 3.030109 2.764235 1.744450 0.000000 21 H 4.747222 3.635318 4.111155 2.293078 2.600303 22 H 4.495306 2.372256 3.453584 2.588605 3.062606 23 H 5.281101 4.224078 5.356294 4.236751 3.760842 24 H 4.148054 4.176110 4.868558 3.709260 2.608958 21 22 23 24 21 H 0.000000 22 H 1.750980 0.000000 23 H 2.375261 2.458191 0.000000 24 H 2.458191 3.067651 1.750980 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821685 0.752516 0.156175 2 6 0 -1.821685 -0.752516 -0.156175 3 6 0 -0.660386 -1.594042 0.406936 4 6 0 0.660386 -1.594042 -0.406936 5 6 0 1.821685 -0.752516 0.156175 6 6 0 1.821685 0.752516 -0.156175 7 6 0 0.660386 1.594042 0.406936 8 6 0 -0.660386 1.594042 -0.406936 9 1 0 -0.459745 1.290334 -1.443615 10 1 0 -1.013563 2.630180 -0.473459 11 1 0 1.013563 2.630180 0.473459 12 1 0 0.459745 1.290334 1.443615 13 1 0 1.870950 0.895060 -1.245588 14 1 0 2.760462 1.163425 0.238555 15 1 0 2.760462 -1.163425 -0.238555 16 1 0 1.870950 -0.895060 1.245588 17 1 0 0.459745 -1.290334 -1.443615 18 1 0 1.013563 -2.630180 -0.473459 19 1 0 -1.013563 -2.630180 0.473459 20 1 0 -0.459745 -1.290334 1.443615 21 1 0 -2.760462 -1.163425 0.238555 22 1 0 -1.870950 -0.895060 -1.245588 23 1 0 -2.760462 1.163425 -0.238555 24 1 0 -1.870950 0.895060 1.245588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3252669 1.9822258 1.1962170 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.7311905407 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.49D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/418832/Gau-13682.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) (B2) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (A) (A) (B1) (B2) (B3) (A) (B2) (B3) Virtual (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B2) (B3) (B2) (A) (B1) (B3) (A) (B1) (A) (B2) (B1) (B3) (B2) (B3) (B2) (A) (A) (B3) (B1) (B1) (B3) (B2) (B3) (A) (B2) (B3) (B1) (B2) (A) (A) (B1) (B2) (B3) (B1) (A) (B2) (B3) (A) (B1) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B1) (A) (B3) (B2) (A) (B2) (B3) (B2) (B3) (A) (B1) (A) (B1) (B2) (B3) (B2) (A) (B1) (B3) (B3) (B1) (B2) (B3) (B1) (A) (B2) (B1) (A) (B3) (B2) (A) (B1) (B1) (B3) (B2) 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=84548335. 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) = -314.488577763 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000108747 -0.000794328 0.000712172 2 6 0.000761539 0.000250681 -0.000712172 3 6 -0.000652794 -0.000713976 -0.000136201 4 6 0.000582291 0.000601113 -0.000504037 5 6 -0.000884858 -0.000448094 -0.000407689 6 6 0.000014572 0.000991741 0.000407689 7 6 -0.000284798 -0.000786949 0.000504037 8 6 0.000355301 0.000899813 0.000136201 9 1 -0.000050462 -0.000516116 -0.000028873 10 1 -0.000121400 0.000455703 -0.000509373 11 1 0.000027999 -0.000605222 -0.000338802 12 1 0.000023985 0.000473731 -0.000211564 13 1 -0.000272942 -0.000244565 -0.000021195 14 1 0.000499331 -0.000080628 -0.000111808 15 1 0.000291476 -0.000413370 0.000111808 16 1 0.000100065 0.000352557 0.000021195 17 1 -0.000415208 -0.000229343 0.000211564 18 1 0.000556177 0.000240302 0.000338802 19 1 -0.000462776 -0.000090783 0.000509373 20 1 0.000441685 0.000271728 0.000028873 21 1 -0.000276479 0.000437377 0.000024379 22 1 -0.000080143 -0.000320665 0.000159717 23 1 -0.000514328 0.000056621 -0.000024379 24 1 0.000253020 0.000212673 -0.000159717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991741 RMS 0.000425515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501783 RMS 0.000192712 Search for a local minimum. Step number 3 out of a maximum of 144 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= -3.62D-04 DEPred=-2.55D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 8.4853D-01 7.7937D-01 Trust test= 1.42D+00 RLast= 2.60D-01 DXMaxT set to 7.79D-01 ITU= 1 1 0 Eigenvalues --- 0.00121 0.00291 0.00543 0.00546 0.00640 Eigenvalues --- 0.01725 0.01872 0.02998 0.03026 0.03031 Eigenvalues --- 0.03814 0.04123 0.04281 0.04452 0.04612 Eigenvalues --- 0.04667 0.04684 0.05008 0.05288 0.05740 Eigenvalues --- 0.06200 0.06477 0.07194 0.07276 0.09007 Eigenvalues --- 0.09008 0.09022 0.09080 0.09117 0.09119 Eigenvalues --- 0.09121 0.09370 0.12701 0.12728 0.12735 Eigenvalues --- 0.12766 0.12804 0.14140 0.15402 0.21950 Eigenvalues --- 0.21979 0.22636 0.27103 0.27495 0.28204 Eigenvalues --- 0.28649 0.28838 0.28887 0.28905 0.29614 Eigenvalues --- 0.31790 0.31790 0.31790 0.31801 0.31812 Eigenvalues --- 0.31812 0.31812 0.32012 0.32012 0.32012 Eigenvalues --- 0.32057 0.32135 0.32135 0.32135 0.32544 Eigenvalues --- 0.40946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.41030906D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.07737504 RMS(Int)= 0.00234646 Iteration 2 RMS(Cart)= 0.00292249 RMS(Int)= 0.00100248 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00100248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100248 ClnCor: largest displacement from symmetrization is 5.65D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90470 -0.00023 -0.00573 0.00179 -0.00459 2.90012 R2 2.91158 -0.00012 -0.00804 0.00452 -0.00257 2.90900 R3 2.07523 0.00050 -0.00975 0.00752 -0.00223 2.07299 R4 2.07832 0.00034 0.00263 -0.00053 0.00210 2.08042 R5 2.91158 -0.00012 -0.00804 0.00452 -0.00257 2.90900 R6 2.07523 0.00050 -0.00975 0.00752 -0.00223 2.07299 R7 2.07832 0.00034 0.00263 -0.00053 0.00210 2.08042 R8 2.93171 -0.00015 -0.00938 0.00488 -0.00575 2.92596 R9 2.07245 0.00049 -0.00935 0.00714 -0.00220 2.07025 R10 2.07629 0.00043 0.00349 -0.00049 0.00299 2.07928 R11 2.91158 -0.00012 -0.00804 0.00452 -0.00257 2.90900 R12 2.07629 0.00043 0.00349 -0.00049 0.00299 2.07928 R13 2.07245 0.00049 -0.00935 0.00714 -0.00220 2.07025 R14 2.90470 -0.00023 -0.00573 0.00179 -0.00459 2.90012 R15 2.07523 0.00050 -0.00975 0.00752 -0.00223 2.07299 R16 2.07832 0.00034 0.00263 -0.00053 0.00210 2.08042 R17 2.91158 -0.00012 -0.00804 0.00452 -0.00257 2.90900 R18 2.07832 0.00034 0.00263 -0.00053 0.00210 2.08042 R19 2.07523 0.00050 -0.00975 0.00752 -0.00223 2.07299 R20 2.93171 -0.00015 -0.00938 0.00488 -0.00575 2.92596 R21 2.07245 0.00049 -0.00935 0.00714 -0.00220 2.07025 R22 2.07629 0.00043 0.00349 -0.00049 0.00299 2.07928 R23 2.07629 0.00043 0.00349 -0.00049 0.00299 2.07928 R24 2.07245 0.00049 -0.00935 0.00714 -0.00220 2.07025 A1 2.04938 0.00005 0.01505 0.00314 0.01636 2.06574 A2 1.86850 -0.00004 -0.00763 -0.00145 -0.00724 1.86127 A3 1.90519 -0.00002 0.00301 -0.00238 -0.00012 1.90507 A4 1.88451 0.00004 -0.01666 0.00477 -0.01231 1.87220 A5 1.90181 -0.00007 -0.00017 -0.00102 0.00024 1.90205 A6 1.84342 0.00004 0.00531 -0.00371 0.00132 1.84474 A7 2.04938 0.00005 0.01505 0.00314 0.01636 2.06574 A8 1.86850 -0.00004 -0.00763 -0.00145 -0.00724 1.86127 A9 1.90519 -0.00002 0.00301 -0.00238 -0.00012 1.90507 A10 1.88451 0.00004 -0.01666 0.00477 -0.01231 1.87220 A11 1.90181 -0.00007 -0.00017 -0.00102 0.00024 1.90205 A12 1.84342 0.00004 0.00531 -0.00371 0.00132 1.84474 A13 2.03750 0.00020 0.00007 0.00887 0.00741 2.04492 A14 1.87074 -0.00006 -0.00638 -0.00334 -0.01001 1.86073 A15 1.90870 -0.00004 0.01176 -0.00410 0.00888 1.91758 A16 1.88177 -0.00001 -0.00913 0.00036 -0.00715 1.87462 A17 1.91720 -0.00020 -0.00607 0.00151 -0.00535 1.91185 A18 1.83665 0.00010 0.01064 -0.00475 0.00568 1.84233 A19 2.03750 0.00020 0.00007 0.00887 0.00741 2.04492 A20 1.91720 -0.00020 -0.00607 0.00151 -0.00535 1.91185 A21 1.88177 -0.00001 -0.00913 0.00036 -0.00715 1.87462 A22 1.90870 -0.00004 0.01176 -0.00410 0.00888 1.91758 A23 1.87074 -0.00006 -0.00638 -0.00334 -0.01001 1.86073 A24 1.83665 0.00010 0.01064 -0.00475 0.00568 1.84233 A25 2.04938 0.00005 0.01505 0.00314 0.01636 2.06574 A26 1.88451 0.00004 -0.01666 0.00477 -0.01231 1.87220 A27 1.90181 -0.00007 -0.00017 -0.00102 0.00024 1.90205 A28 1.86850 -0.00004 -0.00763 -0.00145 -0.00724 1.86127 A29 1.90519 -0.00002 0.00301 -0.00238 -0.00012 1.90507 A30 1.84342 0.00004 0.00531 -0.00371 0.00132 1.84474 A31 2.04938 0.00005 0.01505 0.00314 0.01636 2.06574 A32 1.90519 -0.00002 0.00301 -0.00238 -0.00012 1.90507 A33 1.86850 -0.00004 -0.00763 -0.00145 -0.00724 1.86127 A34 1.90181 -0.00007 -0.00017 -0.00102 0.00024 1.90205 A35 1.88451 0.00004 -0.01666 0.00477 -0.01231 1.87220 A36 1.84342 0.00004 0.00531 -0.00371 0.00132 1.84474 A37 2.03750 0.00020 0.00007 0.00887 0.00741 2.04492 A38 1.87074 -0.00006 -0.00638 -0.00334 -0.01001 1.86073 A39 1.90870 -0.00004 0.01176 -0.00410 0.00888 1.91758 A40 1.88177 -0.00001 -0.00913 0.00036 -0.00715 1.87462 A41 1.91720 -0.00020 -0.00607 0.00151 -0.00535 1.91185 A42 1.83665 0.00010 0.01064 -0.00475 0.00568 1.84233 A43 2.03750 0.00020 0.00007 0.00887 0.00741 2.04492 A44 1.90870 -0.00004 0.01176 -0.00410 0.00888 1.91758 A45 1.87074 -0.00006 -0.00638 -0.00334 -0.01001 1.86073 A46 1.91720 -0.00020 -0.00607 0.00151 -0.00535 1.91185 A47 1.88177 -0.00001 -0.00913 0.00036 -0.00715 1.87462 A48 1.83665 0.00010 0.01064 -0.00475 0.00568 1.84233 D1 1.11293 -0.00005 0.07772 0.01926 0.09833 1.21126 D2 -3.04929 0.00001 0.06000 0.02650 0.08735 -2.96195 D3 -1.06177 0.00003 0.06374 0.02027 0.08511 -0.97666 D4 -3.04929 0.00001 0.06000 0.02650 0.08735 -2.96195 D5 -0.92833 0.00006 0.04229 0.03375 0.07636 -0.85197 D6 1.05919 0.00008 0.04603 0.02752 0.07412 1.13332 D7 -1.06177 0.00003 0.06374 0.02027 0.08511 -0.97666 D8 1.05919 0.00008 0.04603 0.02752 0.07412 1.13332 D9 3.04671 0.00010 0.04976 0.02128 0.07189 3.11860 D10 -1.44354 0.00016 -0.00808 0.00245 -0.00350 -1.44704 D11 0.74598 0.00001 -0.00615 0.00797 0.00290 0.74888 D12 2.72847 0.00008 0.00874 -0.00132 0.00865 2.73712 D13 2.72699 0.00015 0.00486 -0.00163 0.00478 2.73178 D14 -1.36668 -0.00000 0.00680 0.00389 0.01119 -1.35549 D15 0.61582 0.00007 0.02168 -0.00539 0.01693 0.63275 D16 0.73285 0.00011 0.00745 0.00075 0.00951 0.74235 D17 2.92236 -0.00004 0.00939 0.00627 0.01591 2.93827 D18 -1.37833 0.00003 0.02428 -0.00302 0.02165 -1.35668 D19 -1.44354 0.00016 -0.00808 0.00245 -0.00350 -1.44704 D20 2.72847 0.00008 0.00874 -0.00132 0.00865 2.73712 D21 0.74598 0.00001 -0.00615 0.00797 0.00290 0.74888 D22 2.72699 0.00015 0.00486 -0.00163 0.00478 2.73178 D23 0.61582 0.00007 0.02168 -0.00539 0.01693 0.63275 D24 -1.36668 -0.00000 0.00680 0.00389 0.01119 -1.35549 D25 0.73285 0.00011 0.00745 0.00075 0.00951 0.74235 D26 -1.37833 0.00003 0.02428 -0.00302 0.02165 -1.35668 D27 2.92236 -0.00004 0.00939 0.00627 0.01591 2.93827 D28 1.82545 -0.00033 -0.08718 -0.03162 -0.11828 1.70718 D29 -0.35979 -0.00026 -0.09812 -0.03438 -0.13178 -0.49158 D30 -2.35239 -0.00028 -0.10261 -0.02974 -0.13193 -2.48432 D31 -2.35239 -0.00028 -0.10261 -0.02974 -0.13193 -2.48432 D32 1.74555 -0.00021 -0.11355 -0.03250 -0.14544 1.60011 D33 -0.24705 -0.00022 -0.11805 -0.02786 -0.14558 -0.39264 D34 -0.35979 -0.00026 -0.09812 -0.03438 -0.13178 -0.49158 D35 -2.54504 -0.00019 -0.10906 -0.03714 -0.14529 -2.69033 D36 1.74555 -0.00021 -0.11355 -0.03250 -0.14544 1.60011 D37 -1.44354 0.00016 -0.00808 0.00245 -0.00350 -1.44704 D38 2.72699 0.00015 0.00486 -0.00163 0.00478 2.73178 D39 0.73285 0.00011 0.00745 0.00075 0.00951 0.74235 D40 0.74598 0.00001 -0.00615 0.00797 0.00290 0.74888 D41 -1.36668 -0.00000 0.00680 0.00389 0.01119 -1.35549 D42 2.92236 -0.00004 0.00939 0.00627 0.01591 2.93827 D43 2.72847 0.00008 0.00874 -0.00132 0.00865 2.73712 D44 0.61582 0.00007 0.02168 -0.00539 0.01693 0.63275 D45 -1.37833 0.00003 0.02428 -0.00302 0.02165 -1.35668 D46 1.11293 -0.00005 0.07772 0.01926 0.09833 1.21126 D47 -1.06177 0.00003 0.06374 0.02027 0.08511 -0.97666 D48 -3.04929 0.00001 0.06000 0.02650 0.08735 -2.96195 D49 -3.04929 0.00001 0.06000 0.02650 0.08735 -2.96195 D50 1.05919 0.00008 0.04603 0.02752 0.07412 1.13332 D51 -0.92833 0.00006 0.04229 0.03375 0.07636 -0.85197 D52 -1.06177 0.00003 0.06374 0.02027 0.08511 -0.97666 D53 3.04671 0.00010 0.04976 0.02128 0.07189 3.11860 D54 1.05919 0.00008 0.04603 0.02752 0.07412 1.13332 D55 -1.44354 0.00016 -0.00808 0.00245 -0.00350 -1.44704 D56 2.72847 0.00008 0.00874 -0.00132 0.00865 2.73712 D57 0.74598 0.00001 -0.00615 0.00797 0.00290 0.74888 D58 0.73285 0.00011 0.00745 0.00075 0.00951 0.74235 D59 -1.37833 0.00003 0.02428 -0.00302 0.02165 -1.35668 D60 2.92236 -0.00004 0.00939 0.00627 0.01591 2.93827 D61 2.72699 0.00015 0.00486 -0.00163 0.00478 2.73178 D62 0.61582 0.00007 0.02168 -0.00539 0.01693 0.63275 D63 -1.36668 -0.00000 0.00680 0.00389 0.01119 -1.35549 D64 1.82545 -0.00033 -0.08718 -0.03162 -0.11828 1.70718 D65 -0.35979 -0.00026 -0.09812 -0.03438 -0.13178 -0.49158 D66 -2.35239 -0.00028 -0.10261 -0.02974 -0.13193 -2.48432 D67 -2.35239 -0.00028 -0.10261 -0.02974 -0.13193 -2.48432 D68 1.74555 -0.00021 -0.11355 -0.03250 -0.14544 1.60011 D69 -0.24705 -0.00022 -0.11805 -0.02786 -0.14558 -0.39264 D70 -0.35979 -0.00026 -0.09812 -0.03438 -0.13178 -0.49158 D71 -2.54504 -0.00019 -0.10906 -0.03714 -0.14529 -2.69033 D72 1.74555 -0.00021 -0.11355 -0.03250 -0.14544 1.60011 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.251133 0.001800 NO RMS Displacement 0.077052 0.001200 NO Predicted change in Energy=-3.874019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040329 0.017109 0.001196 2 6 0 0.002314 -0.043747 1.534192 3 6 0 1.336889 -0.009453 2.300623 4 6 0 2.099349 -1.348453 2.452704 5 6 0 3.239813 -1.624899 1.456410 6 6 0 2.881302 -2.198815 0.078978 7 6 0 2.132636 -1.295166 -0.917316 8 6 0 0.594883 -1.197278 -0.765235 9 1 0 0.208956 -2.127403 -0.321827 10 1 0 0.167999 -1.153083 -1.773204 11 1 0 2.338439 -1.693275 -1.916986 12 1 0 2.568586 -0.284963 -0.906461 13 1 0 2.312570 -3.131822 0.213327 14 1 0 3.826165 -2.492777 -0.394507 15 1 0 3.918426 -2.345083 1.929895 16 1 0 3.828823 -0.704559 1.322061 17 1 0 1.382725 -2.183326 2.441849 18 1 0 2.547388 -1.358784 3.452374 19 1 0 1.109931 0.354790 3.308592 20 1 0 2.003490 0.745341 1.857215 21 1 0 -0.587363 0.818808 1.868331 22 1 0 -0.567114 -0.932739 1.846366 23 1 0 -0.993469 0.168701 -0.332943 24 1 0 0.589478 0.918768 -0.310978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534675 0.000000 3 C 2.639913 1.539378 0.000000 4 C 3.480548 2.635049 1.548352 0.000000 5 C 3.879503 3.603817 2.635049 1.539378 0.000000 6 C 3.603817 3.879503 3.480548 2.639913 1.534675 7 C 2.635049 3.480548 3.555475 3.370606 2.639913 8 C 1.539378 2.639913 3.370606 3.555475 3.480548 9 H 2.175250 2.798059 3.554601 3.446501 3.549751 10 H 2.129353 3.492413 4.389790 4.650439 4.482082 11 H 3.447629 4.482082 4.650439 4.389790 3.492413 12 H 2.703179 3.549751 3.446501 3.554601 2.798059 13 H 3.888939 4.076540 3.880456 2.870658 2.162372 14 H 4.559459 4.933505 4.430250 3.521077 2.126714 15 H 4.933505 4.559459 3.500990 2.139074 1.096981 16 H 4.076540 3.888939 2.765951 2.164263 1.100912 17 H 3.549751 2.703179 2.178937 1.100309 2.175250 18 H 4.482082 3.447629 2.147681 1.095530 2.129353 19 H 3.492413 2.129353 1.095530 2.147681 3.447629 20 H 2.798059 2.175250 1.100309 2.178937 2.703179 21 H 2.126714 1.096981 2.139074 3.500990 4.559459 22 H 2.162372 1.100912 2.164263 2.765951 3.888939 23 H 1.096981 2.126714 3.521077 4.430250 4.933505 24 H 1.100912 2.162372 2.870658 3.880456 4.076540 6 7 8 9 10 6 C 0.000000 7 C 1.539378 0.000000 8 C 2.635049 1.548352 0.000000 9 H 2.703179 2.178937 1.100309 0.000000 10 H 3.447629 2.147681 1.095530 1.748563 0.000000 11 H 2.129353 1.095530 2.147681 2.695866 2.241271 12 H 2.175250 1.100309 2.178937 3.050284 2.695866 13 H 1.100912 2.164263 2.765951 2.391744 3.530000 14 H 1.096981 2.139074 3.500990 3.636341 4.132525 15 H 2.126714 3.521077 4.430250 4.344859 5.403657 16 H 2.162372 2.870658 3.880456 4.222593 4.814922 17 H 2.798059 3.554601 3.446501 3.003126 4.505955 18 H 3.492413 4.389790 4.650439 4.505955 5.745474 19 H 4.482082 4.650439 4.389790 4.489207 5.383825 20 H 3.549751 3.446501 3.554601 4.027559 4.489207 21 H 4.933505 4.430250 3.521077 3.756471 4.209478 22 H 4.076540 3.880456 2.870658 2.594334 3.700031 23 H 4.559459 3.500990 2.139074 2.591919 2.273867 24 H 3.888939 2.765951 2.164263 3.069865 2.570664 11 12 13 14 15 11 H 0.000000 12 H 1.748563 0.000000 13 H 2.570664 3.069865 0.000000 14 H 2.273867 2.591919 1.751801 0.000000 15 H 4.209478 3.756471 2.478777 2.330917 0.000000 16 H 3.700031 2.594334 3.069189 2.478777 1.751801 17 H 4.489207 4.027559 2.594334 3.756471 2.591919 18 H 5.383825 4.489207 3.700031 4.209478 2.273867 19 H 5.745474 4.505955 4.814922 5.403657 4.132525 20 H 4.505955 3.003126 4.222593 4.344859 3.636341 21 H 5.403657 4.344859 5.172632 5.963745 5.506008 22 H 4.814922 4.222593 3.974338 5.172632 4.703377 23 H 4.132525 3.636341 4.703377 5.506008 5.963745 24 H 3.530000 2.391744 4.432970 4.703377 5.172632 16 17 18 19 20 16 H 0.000000 17 H 3.069865 0.000000 18 H 2.570664 1.748563 0.000000 19 H 3.530000 2.695866 2.241271 0.000000 20 H 2.391744 3.050284 2.695866 1.748563 0.000000 21 H 4.703377 3.636341 4.132525 2.273867 2.591919 22 H 4.432970 2.391744 3.530000 2.570664 3.069865 23 H 5.172632 4.344859 5.403657 4.209478 3.756471 24 H 3.974338 4.222593 4.814922 3.700031 2.594334 21 22 23 24 21 H 0.000000 22 H 1.751801 0.000000 23 H 2.330917 2.478777 0.000000 24 H 2.478777 3.069189 1.751801 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791745 0.743158 0.191110 2 6 0 -1.791745 -0.743158 -0.191110 3 6 0 -0.678031 -1.643357 0.373660 4 6 0 0.678031 -1.643357 -0.373660 5 6 0 1.791745 -0.743158 0.191110 6 6 0 1.791745 0.743158 -0.191110 7 6 0 0.678031 1.643357 0.373660 8 6 0 -0.678031 1.643357 -0.373660 9 1 0 -0.512563 1.411372 -1.436432 10 1 0 -1.063496 2.668631 -0.353269 11 1 0 1.063496 2.668631 0.353269 12 1 0 0.512563 1.411372 1.436432 13 1 0 1.803700 0.833971 -1.288205 14 1 0 2.748845 1.155601 0.151261 15 1 0 2.748845 -1.155601 -0.151261 16 1 0 1.803700 -0.833971 1.288205 17 1 0 0.512563 -1.411372 -1.436432 18 1 0 1.063496 -2.668631 -0.353269 19 1 0 -1.063496 -2.668631 0.353269 20 1 0 -0.512563 -1.411372 1.436432 21 1 0 -2.748845 -1.155601 0.151261 22 1 0 -1.803700 -0.833971 -1.288205 23 1 0 -2.748845 1.155601 -0.151261 24 1 0 -1.803700 0.833971 1.288205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2448881 2.0262437 1.1851535 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.9126489683 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.49D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/418832/Gau-13682.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) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B2) (B3) (B1) (A) (B1) (A) (A) (B1) (B2) (B3) (A) (B2) (B3) Virtual (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B2) (B3) (B2) (A) (B1) (B3) (A) (B1) (A) (B3) (B1) (B2) (B2) (B3) (B2) (A) (B3) (A) (B1) (B3) (B1) (B2) (B3) (A) (B2) (B3) (B1) (B2) (A) (A) (B1) (B2) (B3) (B1) (B2) (A) (B3) (A) (B1) (B2) (B1) (B3) (A) (B3) (B1) (A) (B2) (B1) (A) (B3) (B2) (A) (B2) (B3) (B2) (B3) (A) (B1) (A) (B1) (B2) (B3) (B2) (A) (B1) (B3) (B3) (B1) (B2) (B3) (B1) (A) (B2) (B1) (A) (B3) (B2) (A) (B1) (B1) (B3) (B2) 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=84548335. 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) = -314.489078232 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000543317 -0.000412983 -0.000019883 2 6 0.000609447 -0.000307121 0.000019883 3 6 0.000399521 -0.001945494 -0.000886308 4 6 -0.000649754 0.001544912 -0.001386063 5 6 -0.000602510 0.000318225 0.000043106 6 6 -0.000550253 0.000401879 -0.000043106 7 6 -0.001673366 -0.000093715 0.001386063 8 6 0.001923599 0.000494296 0.000886308 9 1 -0.000350896 0.000414865 -0.000222810 10 1 -0.000507281 -0.000110368 -0.001342845 11 1 0.000207880 -0.000368922 -0.001376019 12 1 0.000311139 -0.000478509 -0.000138227 13 1 0.000136462 0.000149906 -0.000214266 14 1 0.001107320 -0.000760700 -0.000333177 15 1 0.001169314 -0.000661459 0.000333177 16 1 -0.000074861 -0.000188386 0.000214266 17 1 0.000566495 -0.000069728 0.000138227 18 1 0.000422720 -0.000024999 0.001376019 19 1 -0.000123319 0.000504289 0.001342845 20 1 -0.000526738 0.000133373 0.000222810 21 1 -0.001096406 0.000778171 0.000328896 22 1 0.000111345 0.000246791 0.000117046 23 1 -0.001180228 0.000643987 -0.000328896 24 1 -0.000172946 -0.000208311 -0.000117046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945494 RMS 0.000730932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001428732 RMS 0.000446210 Search for a local minimum. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.00D-04 DEPred=-3.87D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-01 DXNew= 1.3107D+00 2.0522D+00 Trust test= 1.29D+00 RLast= 6.84D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00056 0.00291 0.00556 0.00567 0.00617 Eigenvalues --- 0.01760 0.01825 0.02945 0.02965 0.02998 Eigenvalues --- 0.03877 0.04132 0.04268 0.04379 0.04618 Eigenvalues --- 0.04677 0.04679 0.05173 0.05261 0.05598 Eigenvalues --- 0.06344 0.06569 0.06940 0.07322 0.09062 Eigenvalues --- 0.09065 0.09082 0.09232 0.09268 0.09270 Eigenvalues --- 0.09276 0.09494 0.12747 0.12791 0.12872 Eigenvalues --- 0.12893 0.12977 0.14325 0.15124 0.21973 Eigenvalues --- 0.22003 0.23087 0.27177 0.27584 0.28143 Eigenvalues --- 0.28668 0.28887 0.28907 0.29280 0.29671 Eigenvalues --- 0.31790 0.31790 0.31790 0.31812 0.31812 Eigenvalues --- 0.31812 0.31815 0.32012 0.32012 0.32012 Eigenvalues --- 0.32057 0.32135 0.32135 0.32135 0.32949 Eigenvalues --- 0.44627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.34588110D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.21553 -0.69823 -0.51730 Iteration 1 RMS(Cart)= 0.11262618 RMS(Int)= 0.00529725 Iteration 2 RMS(Cart)= 0.00623923 RMS(Int)= 0.00297774 Iteration 3 RMS(Cart)= 0.00001119 RMS(Int)= 0.00297772 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00297772 ClnCor: largest displacement from symmetrization is 1.91D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90012 0.00095 -0.00706 0.00654 -0.00286 2.89726 R2 2.90900 0.00060 -0.00521 0.00308 0.00057 2.90958 R3 2.07299 0.00130 -0.00524 0.00559 0.00035 2.07335 R4 2.08042 -0.00022 0.00323 -0.00178 0.00145 2.08188 R5 2.90900 0.00060 -0.00521 0.00308 0.00057 2.90958 R6 2.07299 0.00130 -0.00524 0.00559 0.00035 2.07335 R7 2.08042 -0.00022 0.00323 -0.00178 0.00145 2.08188 R8 2.92596 -0.00026 -0.00941 -0.00038 -0.01285 2.91311 R9 2.07025 0.00143 -0.00510 0.00630 0.00120 2.07145 R10 2.07928 -0.00032 0.00454 -0.00256 0.00197 2.08126 R11 2.90900 0.00060 -0.00521 0.00308 0.00057 2.90958 R12 2.07928 -0.00032 0.00454 -0.00256 0.00197 2.08126 R13 2.07025 0.00143 -0.00510 0.00630 0.00120 2.07145 R14 2.90012 0.00095 -0.00706 0.00654 -0.00286 2.89726 R15 2.07299 0.00130 -0.00524 0.00559 0.00035 2.07335 R16 2.08042 -0.00022 0.00323 -0.00178 0.00145 2.08188 R17 2.90900 0.00060 -0.00521 0.00308 0.00057 2.90958 R18 2.08042 -0.00022 0.00323 -0.00178 0.00145 2.08188 R19 2.07299 0.00130 -0.00524 0.00559 0.00035 2.07335 R20 2.92596 -0.00026 -0.00941 -0.00038 -0.01285 2.91311 R21 2.07025 0.00143 -0.00510 0.00630 0.00120 2.07145 R22 2.07928 -0.00032 0.00454 -0.00256 0.00197 2.08126 R23 2.07928 -0.00032 0.00454 -0.00256 0.00197 2.08126 R24 2.07025 0.00143 -0.00510 0.00630 0.00120 2.07145 A1 2.06574 -0.00045 0.02378 -0.00469 0.01343 2.07916 A2 1.86127 0.00014 -0.01077 0.00172 -0.00376 1.85751 A3 1.90507 0.00014 0.00063 0.00179 0.00054 1.90561 A4 1.87220 0.00027 -0.01927 0.00573 -0.01441 1.85778 A5 1.90205 0.00012 0.00025 -0.00019 0.00413 1.90618 A6 1.84474 -0.00020 0.00298 -0.00441 -0.00225 1.84249 A7 2.06574 -0.00045 0.02378 -0.00469 0.01343 2.07916 A8 1.86127 0.00014 -0.01077 0.00172 -0.00376 1.85751 A9 1.90507 0.00014 0.00063 0.00179 0.00054 1.90561 A10 1.87220 0.00027 -0.01927 0.00573 -0.01441 1.85778 A11 1.90205 0.00012 0.00025 -0.00019 0.00413 1.90618 A12 1.84474 -0.00020 0.00298 -0.00441 -0.00225 1.84249 A13 2.04492 0.00094 0.00903 0.00648 0.00999 2.05491 A14 1.86073 -0.00002 -0.01381 0.00506 -0.00942 1.85131 A15 1.91758 -0.00069 0.01384 -0.00961 0.00829 1.92587 A16 1.87462 -0.00030 -0.01105 -0.00067 -0.00664 1.86799 A17 1.91185 -0.00003 -0.00807 0.00394 -0.00601 1.90585 A18 1.84233 0.00002 0.00966 -0.00630 0.00260 1.84492 A19 2.04492 0.00094 0.00903 0.00648 0.00999 2.05491 A20 1.91185 -0.00003 -0.00807 0.00394 -0.00601 1.90585 A21 1.87462 -0.00030 -0.01105 -0.00067 -0.00664 1.86799 A22 1.91758 -0.00069 0.01384 -0.00961 0.00829 1.92587 A23 1.86073 -0.00002 -0.01381 0.00506 -0.00942 1.85131 A24 1.84233 0.00002 0.00966 -0.00630 0.00260 1.84492 A25 2.06574 -0.00045 0.02378 -0.00469 0.01343 2.07916 A26 1.87220 0.00027 -0.01927 0.00573 -0.01441 1.85778 A27 1.90205 0.00012 0.00025 -0.00019 0.00413 1.90618 A28 1.86127 0.00014 -0.01077 0.00172 -0.00376 1.85751 A29 1.90507 0.00014 0.00063 0.00179 0.00054 1.90561 A30 1.84474 -0.00020 0.00298 -0.00441 -0.00225 1.84249 A31 2.06574 -0.00045 0.02378 -0.00469 0.01343 2.07916 A32 1.90507 0.00014 0.00063 0.00179 0.00054 1.90561 A33 1.86127 0.00014 -0.01077 0.00172 -0.00376 1.85751 A34 1.90205 0.00012 0.00025 -0.00019 0.00413 1.90618 A35 1.87220 0.00027 -0.01927 0.00573 -0.01441 1.85778 A36 1.84474 -0.00020 0.00298 -0.00441 -0.00225 1.84249 A37 2.04492 0.00094 0.00903 0.00648 0.00999 2.05491 A38 1.86073 -0.00002 -0.01381 0.00506 -0.00942 1.85131 A39 1.91758 -0.00069 0.01384 -0.00961 0.00829 1.92587 A40 1.87462 -0.00030 -0.01105 -0.00067 -0.00664 1.86799 A41 1.91185 -0.00003 -0.00807 0.00394 -0.00601 1.90585 A42 1.84233 0.00002 0.00966 -0.00630 0.00260 1.84492 A43 2.04492 0.00094 0.00903 0.00648 0.00999 2.05491 A44 1.91758 -0.00069 0.01384 -0.00961 0.00829 1.92587 A45 1.86073 -0.00002 -0.01381 0.00506 -0.00942 1.85131 A46 1.91185 -0.00003 -0.00807 0.00394 -0.00601 1.90585 A47 1.87462 -0.00030 -0.01105 -0.00067 -0.00664 1.86799 A48 1.84233 0.00002 0.00966 -0.00630 0.00260 1.84492 D1 1.21126 -0.00001 0.13963 0.00737 0.14993 1.36119 D2 -2.96195 0.00015 0.12169 0.01319 0.13680 -2.82515 D3 -0.97666 0.00005 0.11994 0.00981 0.13253 -0.84413 D4 -2.96195 0.00015 0.12169 0.01319 0.13680 -2.82515 D5 -0.85197 0.00031 0.10375 0.01900 0.12366 -0.72831 D6 1.13332 0.00021 0.10200 0.01562 0.11940 1.25271 D7 -0.97666 0.00005 0.11994 0.00981 0.13253 -0.84413 D8 1.13332 0.00021 0.10200 0.01562 0.11940 1.25271 D9 3.11860 0.00012 0.10025 0.01224 0.11513 -3.04946 D10 -1.44704 0.00019 -0.00634 -0.00133 -0.00133 -1.44837 D11 0.74888 0.00030 0.00194 0.00084 0.00609 0.75497 D12 2.73712 -0.00002 0.01278 -0.00853 0.00814 2.74525 D13 2.73178 0.00010 0.00707 -0.00507 0.00634 2.73811 D14 -1.35549 0.00021 0.01535 -0.00291 0.01376 -1.34173 D15 0.63275 -0.00011 0.02619 -0.01227 0.01580 0.64855 D16 0.74235 0.00013 0.01348 -0.00278 0.01433 0.75668 D17 2.93827 0.00025 0.02177 -0.00062 0.02175 2.96002 D18 -1.35668 -0.00007 0.03260 -0.00999 0.02380 -1.33288 D19 -1.44704 0.00019 -0.00634 -0.00133 -0.00133 -1.44837 D20 2.73712 -0.00002 0.01278 -0.00853 0.00814 2.74525 D21 0.74888 0.00030 0.00194 0.00084 0.00609 0.75497 D22 2.73178 0.00010 0.00707 -0.00507 0.00634 2.73811 D23 0.63275 -0.00011 0.02619 -0.01227 0.01580 0.64855 D24 -1.35549 0.00021 0.01535 -0.00291 0.01376 -1.34173 D25 0.74235 0.00013 0.01348 -0.00278 0.01433 0.75668 D26 -1.35668 -0.00007 0.03260 -0.00999 0.02380 -1.33288 D27 2.93827 0.00025 0.02177 -0.00062 0.02175 2.96002 D28 1.70718 -0.00047 -0.16632 -0.00581 -0.17009 1.53708 D29 -0.49158 -0.00026 -0.18557 -0.00125 -0.18440 -0.67598 D30 -2.48432 -0.00011 -0.18691 0.00452 -0.18098 -2.66531 D31 -2.48432 -0.00011 -0.18691 0.00452 -0.18098 -2.66531 D32 1.60011 0.00010 -0.20615 0.00907 -0.19529 1.40482 D33 -0.39264 0.00025 -0.20750 0.01484 -0.19187 -0.58451 D34 -0.49158 -0.00026 -0.18557 -0.00125 -0.18440 -0.67598 D35 -2.69033 -0.00004 -0.20481 0.00331 -0.19871 -2.88903 D36 1.60011 0.00010 -0.20615 0.00907 -0.19529 1.40482 D37 -1.44704 0.00019 -0.00634 -0.00133 -0.00133 -1.44837 D38 2.73178 0.00010 0.00707 -0.00507 0.00634 2.73811 D39 0.74235 0.00013 0.01348 -0.00278 0.01433 0.75668 D40 0.74888 0.00030 0.00194 0.00084 0.00609 0.75497 D41 -1.35549 0.00021 0.01535 -0.00291 0.01376 -1.34173 D42 2.93827 0.00025 0.02177 -0.00062 0.02175 2.96002 D43 2.73712 -0.00002 0.01278 -0.00853 0.00814 2.74525 D44 0.63275 -0.00011 0.02619 -0.01227 0.01580 0.64855 D45 -1.35668 -0.00007 0.03260 -0.00999 0.02380 -1.33288 D46 1.21126 -0.00001 0.13963 0.00737 0.14993 1.36119 D47 -0.97666 0.00005 0.11994 0.00981 0.13253 -0.84413 D48 -2.96195 0.00015 0.12169 0.01319 0.13680 -2.82515 D49 -2.96195 0.00015 0.12169 0.01319 0.13680 -2.82515 D50 1.13332 0.00021 0.10200 0.01562 0.11940 1.25271 D51 -0.85197 0.00031 0.10375 0.01900 0.12366 -0.72831 D52 -0.97666 0.00005 0.11994 0.00981 0.13253 -0.84413 D53 3.11860 0.00012 0.10025 0.01224 0.11513 -3.04946 D54 1.13332 0.00021 0.10200 0.01562 0.11940 1.25271 D55 -1.44704 0.00019 -0.00634 -0.00133 -0.00133 -1.44837 D56 2.73712 -0.00002 0.01278 -0.00853 0.00814 2.74525 D57 0.74888 0.00030 0.00194 0.00084 0.00609 0.75497 D58 0.74235 0.00013 0.01348 -0.00278 0.01433 0.75668 D59 -1.35668 -0.00007 0.03260 -0.00999 0.02380 -1.33288 D60 2.93827 0.00025 0.02177 -0.00062 0.02175 2.96002 D61 2.73178 0.00010 0.00707 -0.00507 0.00634 2.73811 D62 0.63275 -0.00011 0.02619 -0.01227 0.01580 0.64855 D63 -1.35549 0.00021 0.01535 -0.00291 0.01376 -1.34173 D64 1.70718 -0.00047 -0.16632 -0.00581 -0.17009 1.53708 D65 -0.49158 -0.00026 -0.18557 -0.00125 -0.18440 -0.67598 D66 -2.48432 -0.00011 -0.18691 0.00452 -0.18098 -2.66531 D67 -2.48432 -0.00011 -0.18691 0.00452 -0.18098 -2.66531 D68 1.60011 0.00010 -0.20615 0.00907 -0.19529 1.40482 D69 -0.39264 0.00025 -0.20750 0.01484 -0.19187 -0.58451 D70 -0.49158 -0.00026 -0.18557 -0.00125 -0.18440 -0.67598 D71 -2.69033 -0.00004 -0.20481 0.00331 -0.19871 -2.88903 D72 1.60011 0.00010 -0.20615 0.00907 -0.19529 1.40482 Item Value Threshold Converged? Maximum Force 0.001429 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.342440 0.001800 NO RMS Displacement 0.111923 0.001200 NO Predicted change in Energy=-3.135115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107862 0.039719 0.006514 2 6 0 0.011616 -0.114354 1.528874 3 6 0 1.296349 -0.030741 2.373319 4 6 0 2.153501 -1.305374 2.503626 5 6 0 3.226977 -1.559949 1.429633 6 6 0 2.817303 -2.215767 0.105755 7 6 0 2.117674 -1.362727 -0.968238 8 6 0 0.596232 -1.151509 -0.837931 9 1 0 0.129570 -2.085745 -0.488057 10 1 0 0.207317 -0.986206 -1.849366 11 1 0 2.290166 -1.874487 -1.922140 12 1 0 2.612583 -0.383273 -1.061604 13 1 0 2.204425 -3.106436 0.317395 14 1 0 3.739883 -2.594987 -0.351209 15 1 0 3.972434 -2.222712 1.886597 16 1 0 3.758575 -0.618507 1.217993 17 1 0 1.490371 -2.179744 2.596992 18 1 0 2.689064 -1.235919 3.457528 19 1 0 0.977209 0.246260 3.384754 20 1 0 1.931233 0.798411 2.023445 21 1 0 -0.644703 0.691105 1.881378 22 1 0 -0.517267 -1.051450 1.765169 23 1 0 -0.903857 0.276243 -0.345990 24 1 0 0.718025 0.926042 -0.229781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533162 0.000000 3 C 2.649384 1.539681 0.000000 4 C 3.497069 2.637488 1.541550 0.000000 5 C 3.783264 3.526775 2.637488 1.539681 0.000000 6 C 3.526775 3.783264 3.497069 2.649384 1.533162 7 C 2.637488 3.497069 3.689819 3.472523 2.649384 8 C 1.539681 2.649384 3.472523 3.689819 3.497069 9 H 2.182354 2.822819 3.711050 3.695328 3.680751 10 H 2.122900 3.494415 4.464300 4.778916 4.494370 11 H 3.485161 4.494370 4.778916 4.464300 3.494415 12 H 2.755617 3.680751 3.695328 3.711050 2.822819 13 H 3.793484 3.902390 3.809373 2.833024 2.162014 14 H 4.501247 4.856771 4.468698 3.511380 2.122681 15 H 4.856771 4.501247 3.493289 2.128556 1.097168 16 H 3.902390 3.793484 2.782589 2.168156 1.101681 17 H 3.680751 2.755617 2.169305 1.101354 2.182354 18 H 4.494370 3.485161 2.137198 1.096166 2.122900 19 H 3.494415 2.122900 1.096166 2.137198 3.485161 20 H 2.822819 2.182354 1.101354 2.169305 2.755617 21 H 2.122681 1.097168 2.128556 3.493289 4.501247 22 H 2.162014 1.101681 2.168156 2.782589 3.793484 23 H 1.097168 2.122681 3.511380 4.468698 4.856771 24 H 1.101681 2.162014 2.833024 3.809373 3.902390 6 7 8 9 10 6 C 0.000000 7 C 1.539681 0.000000 8 C 2.637488 1.541550 0.000000 9 H 2.755617 2.169305 1.101354 0.000000 10 H 3.485161 2.137198 1.096166 1.751626 0.000000 11 H 2.122900 1.096166 2.137198 2.601807 2.265524 12 H 2.182354 1.101354 2.169305 3.064754 2.601807 13 H 1.101681 2.168156 2.782589 2.448589 3.630244 14 H 1.097168 2.128556 3.493289 3.648618 4.160730 15 H 2.122681 3.511380 4.468698 4.519440 5.446326 16 H 2.162014 2.833024 3.809373 4.270020 4.706944 17 H 2.822819 3.711050 3.695328 3.373150 4.779211 18 H 3.494415 4.464300 4.778916 4.779211 5.863834 19 H 4.494370 4.778916 4.464300 4.599501 5.432101 20 H 3.680751 3.695328 3.711050 4.227527 4.599501 21 H 4.856771 4.468698 3.511380 3.731570 4.178249 22 H 3.902390 3.809373 2.833024 2.562263 3.687024 23 H 4.501247 3.493289 2.128556 2.582081 2.255798 24 H 3.793484 2.782589 2.168156 3.079585 2.557454 11 12 13 14 15 11 H 0.000000 12 H 1.751626 0.000000 13 H 2.557454 3.079585 0.000000 14 H 2.255798 2.582081 1.751069 0.000000 15 H 4.178249 3.731570 2.523730 2.280447 0.000000 16 H 3.687024 2.562263 3.068591 2.523730 1.751069 17 H 4.599501 4.227527 2.562263 3.731570 2.582081 18 H 5.432101 4.599501 3.687024 4.178249 2.255798 19 H 5.863834 4.779211 4.706944 5.446326 4.160730 20 H 4.779211 3.373150 4.270020 4.519440 3.648618 21 H 5.446326 4.519440 4.998489 5.916708 5.459699 22 H 4.706944 4.270020 3.704946 4.998489 4.641553 23 H 4.160730 3.648618 4.641553 5.459699 5.916708 24 H 3.630244 2.448589 4.332398 4.641553 4.998489 16 17 18 19 20 16 H 0.000000 17 H 3.079585 0.000000 18 H 2.557454 1.751626 0.000000 19 H 3.630244 2.601807 2.265524 0.000000 20 H 2.448589 3.064754 2.601807 1.751626 0.000000 21 H 4.641553 3.648618 4.160730 2.255798 2.582081 22 H 4.332398 2.448589 3.630244 2.557454 3.079585 23 H 4.998489 4.519440 5.446326 4.178249 3.731570 24 H 3.704946 4.270020 4.706944 3.687024 2.562263 21 22 23 24 21 H 0.000000 22 H 1.751069 0.000000 23 H 2.280447 2.523730 0.000000 24 H 2.523730 3.068591 1.751069 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746448 0.726768 0.243833 2 6 0 -1.746448 -0.726768 -0.243833 3 6 0 -0.701136 -1.706488 0.320161 4 6 0 0.701136 -1.706488 -0.320161 5 6 0 1.746448 -0.726768 0.243833 6 6 0 1.746448 0.726768 -0.243833 7 6 0 0.701136 1.706488 0.320161 8 6 0 -0.701136 1.706488 -0.320161 9 1 0 -0.601963 1.575492 -1.409191 10 1 0 -1.118561 2.710158 -0.178804 11 1 0 1.118561 2.710158 0.178804 12 1 0 0.601963 1.575492 1.409191 13 1 0 1.698531 0.739358 -1.344400 14 1 0 2.729819 1.140152 0.012822 15 1 0 2.729819 -1.140152 -0.012822 16 1 0 1.698531 -0.739358 1.344400 17 1 0 0.601963 -1.575492 -1.409191 18 1 0 1.118561 -2.710158 -0.178804 19 1 0 -1.118561 -2.710158 0.178804 20 1 0 -0.601963 -1.575492 1.409191 21 1 0 -2.729819 -1.140152 0.012822 22 1 0 -1.698531 -0.739358 -1.344400 23 1 0 -2.729819 1.140152 -0.012822 24 1 0 -1.698531 0.739358 1.344400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1469903 2.0937824 1.1742883 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1168783933 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.53D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/418832/Gau-13682.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) (B2) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B2) (B3) (B1) (A) (B1) (A) (A) (B2) (B1) (B3) (A) (B2) (B3) Virtual (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B1) (B3) (A) (B1) (B2) (B2) (B3) (B2) (B3) (A) (B1) (A) (B3) (B1) (B2) (B3) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B2) (B3) (B1) (B2) (A) (B3) (A) (B1) (B2) (B1) (B3) (A) (A) (B3) (B1) (B2) (B1) (A) (B3) (B2) (A) (B2) (B3) (B2) (B3) (A) (B1) (A) (B1) (B2) (B3) (B2) (B3) (A) (B1) (B3) (B1) (B2) (B3) (A) (B1) (B2) (B1) (A) (B3) (B2) (A) (B1) (B1) (B3) (B2) 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=84548335. 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) = -314.489384246 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256362 0.000038158 -0.001514789 2 6 0.000078155 -0.000247122 0.001514789 3 6 0.000289443 -0.001982208 -0.000777288 4 6 -0.000520585 0.001612188 -0.001321720 5 6 0.000234266 0.000747254 0.001322306 6 6 -0.000568782 -0.000538290 -0.001322306 7 6 -0.001677168 -0.000239304 0.001321720 8 6 0.001908311 0.000609324 0.000777288 9 1 -0.000636862 0.001264434 0.000254941 10 1 -0.000303802 -0.000603641 -0.001513916 11 1 -0.000045343 0.000044719 -0.001656673 12 1 0.000722937 -0.001126643 0.000526707 13 1 0.000170567 0.000491509 -0.000561271 14 1 0.000957265 -0.000937747 -0.000056881 15 1 0.001262604 -0.000448952 0.000056881 16 1 -0.000366891 -0.000368870 0.000561271 17 1 0.001329578 -0.000155514 -0.000526707 18 1 -0.000060076 0.000021134 0.001656673 19 1 0.000409221 0.000537788 0.001513916 20 1 -0.001415653 0.000017723 -0.000254941 21 1 -0.001237950 0.000488419 0.000167000 22 1 0.000463128 0.000522930 0.000312660 23 1 -0.000981919 0.000898281 -0.000167000 24 1 -0.000266804 -0.000645569 -0.000312660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982208 RMS 0.000887616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002265509 RMS 0.000671912 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.06D-04 DEPred=-3.14D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 9.72D-01 DXNew= 2.2044D+00 2.9163D+00 Trust test= 9.76D-01 RLast= 9.72D-01 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00059 0.00291 0.00575 0.00583 0.00597 Eigenvalues --- 0.01770 0.01795 0.02869 0.02926 0.02946 Eigenvalues --- 0.03987 0.04171 0.04208 0.04243 0.04630 Eigenvalues --- 0.04672 0.04683 0.05110 0.05257 0.05399 Eigenvalues --- 0.06573 0.06585 0.06665 0.07428 0.09150 Eigenvalues --- 0.09154 0.09173 0.09399 0.09403 0.09415 Eigenvalues --- 0.09461 0.09611 0.12815 0.12866 0.12968 Eigenvalues --- 0.12977 0.13163 0.14595 0.14804 0.21991 Eigenvalues --- 0.22016 0.23250 0.26963 0.27692 0.28042 Eigenvalues --- 0.28696 0.28887 0.28909 0.29277 0.29941 Eigenvalues --- 0.31790 0.31790 0.31790 0.31812 0.31812 Eigenvalues --- 0.31812 0.31816 0.32012 0.32012 0.32012 Eigenvalues --- 0.32064 0.32135 0.32135 0.32135 0.33424 Eigenvalues --- 0.43805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.85836030D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.42196 -2.00000 2.05957 -0.48153 Iteration 1 RMS(Cart)= 0.03023079 RMS(Int)= 0.00326231 Iteration 2 RMS(Cart)= 0.00056004 RMS(Int)= 0.00323396 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00323396 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00323396 ClnCor: largest displacement from symmetrization is 6.45D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89726 0.00227 0.00465 0.00352 0.01059 2.90784 R2 2.90958 0.00057 0.00237 -0.00220 -0.00274 2.90684 R3 2.07335 0.00115 0.00132 0.00083 0.00215 2.07550 R4 2.08188 -0.00060 -0.00206 0.00103 -0.00103 2.08084 R5 2.90958 0.00057 0.00237 -0.00220 -0.00274 2.90684 R6 2.07335 0.00115 0.00132 0.00083 0.00215 2.07550 R7 2.08188 -0.00060 -0.00206 0.00103 -0.00103 2.08084 R8 2.91311 0.00032 0.00139 0.00205 0.00681 2.91992 R9 2.07145 0.00141 0.00173 0.00124 0.00297 2.07443 R10 2.08126 -0.00072 -0.00305 0.00165 -0.00140 2.07986 R11 2.90958 0.00057 0.00237 -0.00220 -0.00274 2.90684 R12 2.08126 -0.00072 -0.00305 0.00165 -0.00140 2.07986 R13 2.07145 0.00141 0.00173 0.00124 0.00297 2.07443 R14 2.89726 0.00227 0.00465 0.00352 0.01059 2.90784 R15 2.07335 0.00115 0.00132 0.00083 0.00215 2.07550 R16 2.08188 -0.00060 -0.00206 0.00103 -0.00103 2.08084 R17 2.90958 0.00057 0.00237 -0.00220 -0.00274 2.90684 R18 2.08188 -0.00060 -0.00206 0.00103 -0.00103 2.08084 R19 2.07335 0.00115 0.00132 0.00083 0.00215 2.07550 R20 2.91311 0.00032 0.00139 0.00205 0.00681 2.91992 R21 2.07145 0.00141 0.00173 0.00124 0.00297 2.07443 R22 2.08126 -0.00072 -0.00305 0.00165 -0.00140 2.07986 R23 2.08126 -0.00072 -0.00305 0.00165 -0.00140 2.07986 R24 2.07145 0.00141 0.00173 0.00124 0.00297 2.07443 A1 2.07916 -0.00105 -0.01653 0.00143 -0.00864 2.07052 A2 1.85751 0.00036 0.00800 -0.00226 -0.00004 1.85746 A3 1.90561 0.00040 0.00114 0.00247 0.00552 1.91113 A4 1.85778 0.00044 0.00934 0.00016 0.01043 1.86821 A5 1.90618 0.00021 0.00132 -0.00330 -0.00665 1.89954 A6 1.84249 -0.00031 -0.00176 0.00155 0.00073 1.84322 A7 2.07916 -0.00105 -0.01653 0.00143 -0.00864 2.07052 A8 1.85751 0.00036 0.00800 -0.00226 -0.00004 1.85746 A9 1.90561 0.00040 0.00114 0.00247 0.00552 1.91113 A10 1.85778 0.00044 0.00934 0.00016 0.01043 1.86821 A11 1.90618 0.00021 0.00132 -0.00330 -0.00665 1.89954 A12 1.84249 -0.00031 -0.00176 0.00155 0.00073 1.84322 A13 2.05491 0.00155 -0.00747 0.00689 0.00520 2.06011 A14 1.85131 0.00012 0.01028 0.00132 0.01219 1.86350 A15 1.92587 -0.00139 -0.00768 -0.00676 -0.01865 1.90722 A16 1.86799 -0.00062 0.00628 -0.00411 -0.00336 1.86462 A17 1.90585 0.00017 0.00444 0.00067 0.00721 1.91306 A18 1.84492 0.00006 -0.00531 0.00170 -0.00277 1.84216 A19 2.05491 0.00155 -0.00747 0.00689 0.00520 2.06011 A20 1.90585 0.00017 0.00444 0.00067 0.00721 1.91306 A21 1.86799 -0.00062 0.00628 -0.00411 -0.00336 1.86462 A22 1.92587 -0.00139 -0.00768 -0.00676 -0.01865 1.90722 A23 1.85131 0.00012 0.01028 0.00132 0.01219 1.86350 A24 1.84492 0.00006 -0.00531 0.00170 -0.00277 1.84216 A25 2.07916 -0.00105 -0.01653 0.00143 -0.00864 2.07052 A26 1.85778 0.00044 0.00934 0.00016 0.01043 1.86821 A27 1.90618 0.00021 0.00132 -0.00330 -0.00665 1.89954 A28 1.85751 0.00036 0.00800 -0.00226 -0.00004 1.85746 A29 1.90561 0.00040 0.00114 0.00247 0.00552 1.91113 A30 1.84249 -0.00031 -0.00176 0.00155 0.00073 1.84322 A31 2.07916 -0.00105 -0.01653 0.00143 -0.00864 2.07052 A32 1.90561 0.00040 0.00114 0.00247 0.00552 1.91113 A33 1.85751 0.00036 0.00800 -0.00226 -0.00004 1.85746 A34 1.90618 0.00021 0.00132 -0.00330 -0.00665 1.89954 A35 1.85778 0.00044 0.00934 0.00016 0.01043 1.86821 A36 1.84249 -0.00031 -0.00176 0.00155 0.00073 1.84322 A37 2.05491 0.00155 -0.00747 0.00689 0.00520 2.06011 A38 1.85131 0.00012 0.01028 0.00132 0.01219 1.86350 A39 1.92587 -0.00139 -0.00768 -0.00676 -0.01865 1.90722 A40 1.86799 -0.00062 0.00628 -0.00411 -0.00336 1.86462 A41 1.90585 0.00017 0.00444 0.00067 0.00721 1.91306 A42 1.84492 0.00006 -0.00531 0.00170 -0.00277 1.84216 A43 2.05491 0.00155 -0.00747 0.00689 0.00520 2.06011 A44 1.92587 -0.00139 -0.00768 -0.00676 -0.01865 1.90722 A45 1.85131 0.00012 0.01028 0.00132 0.01219 1.86350 A46 1.90585 0.00017 0.00444 0.00067 0.00721 1.91306 A47 1.86799 -0.00062 0.00628 -0.00411 -0.00336 1.86462 A48 1.84492 0.00006 -0.00531 0.00170 -0.00277 1.84216 D1 1.36119 0.00006 -0.07320 0.03751 -0.03890 1.32229 D2 -2.82515 0.00024 -0.06567 0.03683 -0.03091 -2.85606 D3 -0.84413 0.00026 -0.06304 0.03865 -0.02746 -0.87159 D4 -2.82515 0.00024 -0.06567 0.03683 -0.03091 -2.85606 D5 -0.72831 0.00043 -0.05813 0.03616 -0.02291 -0.75122 D6 1.25271 0.00045 -0.05551 0.03798 -0.01946 1.23325 D7 -0.84413 0.00026 -0.06304 0.03865 -0.02746 -0.87159 D8 1.25271 0.00045 -0.05551 0.03798 -0.01946 1.23325 D9 -3.04946 0.00047 -0.05288 0.03979 -0.01601 -3.06546 D10 -1.44837 0.00035 0.00301 0.00440 0.00051 -1.44786 D11 0.75497 0.00061 -0.00349 0.00492 -0.00216 0.75281 D12 2.74525 0.00008 -0.00811 0.00436 -0.00798 2.73727 D13 2.73811 0.00021 -0.00371 0.00630 -0.00213 2.73598 D14 -1.34173 0.00047 -0.01021 0.00682 -0.00480 -1.34653 D15 0.64855 -0.00006 -0.01483 0.00626 -0.01062 0.63793 D16 0.75668 0.00024 -0.00716 0.00599 -0.00509 0.75159 D17 2.96002 0.00050 -0.01366 0.00651 -0.00776 2.95226 D18 -1.33288 -0.00003 -0.01828 0.00595 -0.01358 -1.34646 D19 -1.44837 0.00035 0.00301 0.00440 0.00051 -1.44786 D20 2.74525 0.00008 -0.00811 0.00436 -0.00798 2.73727 D21 0.75497 0.00061 -0.00349 0.00492 -0.00216 0.75281 D22 2.73811 0.00021 -0.00371 0.00630 -0.00213 2.73598 D23 0.64855 -0.00006 -0.01483 0.00626 -0.01062 0.63793 D24 -1.34173 0.00047 -0.01021 0.00682 -0.00480 -1.34653 D25 0.75668 0.00024 -0.00716 0.00599 -0.00509 0.75159 D26 -1.33288 -0.00003 -0.01828 0.00595 -0.01358 -1.34646 D27 2.96002 0.00050 -0.01366 0.00651 -0.00776 2.95226 D28 1.53708 -0.00056 0.09389 -0.04774 0.04429 1.58138 D29 -0.67598 -0.00005 0.10653 -0.04458 0.05952 -0.61646 D30 -2.66531 0.00011 0.10712 -0.04476 0.06097 -2.60434 D31 -2.66531 0.00011 0.10712 -0.04476 0.06097 -2.60434 D32 1.40482 0.00063 0.11976 -0.04161 0.07620 1.48102 D33 -0.58451 0.00079 0.12035 -0.04178 0.07765 -0.50686 D34 -0.67598 -0.00005 0.10653 -0.04458 0.05952 -0.61646 D35 -2.88903 0.00047 0.11917 -0.04143 0.07474 -2.81429 D36 1.40482 0.00063 0.11976 -0.04161 0.07620 1.48102 D37 -1.44837 0.00035 0.00301 0.00440 0.00051 -1.44786 D38 2.73811 0.00021 -0.00371 0.00630 -0.00213 2.73598 D39 0.75668 0.00024 -0.00716 0.00599 -0.00509 0.75159 D40 0.75497 0.00061 -0.00349 0.00492 -0.00216 0.75281 D41 -1.34173 0.00047 -0.01021 0.00682 -0.00480 -1.34653 D42 2.96002 0.00050 -0.01366 0.00651 -0.00776 2.95226 D43 2.74525 0.00008 -0.00811 0.00436 -0.00798 2.73727 D44 0.64855 -0.00006 -0.01483 0.00626 -0.01062 0.63793 D45 -1.33288 -0.00003 -0.01828 0.00595 -0.01358 -1.34646 D46 1.36119 0.00006 -0.07320 0.03751 -0.03890 1.32229 D47 -0.84413 0.00026 -0.06304 0.03865 -0.02746 -0.87159 D48 -2.82515 0.00024 -0.06567 0.03683 -0.03091 -2.85606 D49 -2.82515 0.00024 -0.06567 0.03683 -0.03091 -2.85606 D50 1.25271 0.00045 -0.05551 0.03798 -0.01946 1.23325 D51 -0.72831 0.00043 -0.05813 0.03616 -0.02291 -0.75122 D52 -0.84413 0.00026 -0.06304 0.03865 -0.02746 -0.87159 D53 -3.04946 0.00047 -0.05288 0.03979 -0.01601 -3.06546 D54 1.25271 0.00045 -0.05551 0.03798 -0.01946 1.23325 D55 -1.44837 0.00035 0.00301 0.00440 0.00051 -1.44786 D56 2.74525 0.00008 -0.00811 0.00436 -0.00798 2.73727 D57 0.75497 0.00061 -0.00349 0.00492 -0.00216 0.75281 D58 0.75668 0.00024 -0.00716 0.00599 -0.00509 0.75159 D59 -1.33288 -0.00003 -0.01828 0.00595 -0.01358 -1.34646 D60 2.96002 0.00050 -0.01366 0.00651 -0.00776 2.95226 D61 2.73811 0.00021 -0.00371 0.00630 -0.00213 2.73598 D62 0.64855 -0.00006 -0.01483 0.00626 -0.01062 0.63793 D63 -1.34173 0.00047 -0.01021 0.00682 -0.00480 -1.34653 D64 1.53708 -0.00056 0.09389 -0.04774 0.04429 1.58138 D65 -0.67598 -0.00005 0.10653 -0.04458 0.05952 -0.61646 D66 -2.66531 0.00011 0.10712 -0.04476 0.06097 -2.60434 D67 -2.66531 0.00011 0.10712 -0.04476 0.06097 -2.60434 D68 1.40482 0.00063 0.11976 -0.04161 0.07620 1.48102 D69 -0.58451 0.00079 0.12035 -0.04178 0.07765 -0.50686 D70 -0.67598 -0.00005 0.10653 -0.04458 0.05952 -0.61646 D71 -2.88903 0.00047 0.11917 -0.04143 0.07474 -2.81429 D72 1.40482 0.00063 0.11976 -0.04161 0.07620 1.48102 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.106257 0.001800 NO RMS Displacement 0.030376 0.001200 NO Predicted change in Energy=-1.671373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087352 0.040745 0.002570 2 6 0 0.001698 -0.096372 1.532818 3 6 0 1.301239 -0.027429 2.352937 4 6 0 2.144545 -1.315195 2.487084 5 6 0 3.238166 -1.575896 1.437233 6 6 0 2.836542 -2.218828 0.098155 7 6 0 2.122572 -1.350371 -0.951696 8 6 0 0.595401 -1.157357 -0.817549 9 1 0 0.138749 -2.081498 -0.431828 10 1 0 0.199786 -1.035806 -1.834282 11 1 0 2.298861 -1.823024 -1.926658 12 1 0 2.615647 -0.367923 -1.006659 13 1 0 2.228894 -3.117013 0.289278 14 1 0 3.764859 -2.582583 -0.362486 15 1 0 3.972242 -2.250598 1.897874 16 1 0 3.778812 -0.635858 1.246110 17 1 0 1.477920 -2.189230 2.542047 18 1 0 2.646630 -1.266305 3.462046 19 1 0 1.018480 0.274784 3.369669 20 1 0 1.931442 0.788299 1.967216 21 1 0 -0.643172 0.721133 1.882257 22 1 0 -0.531744 -1.024878 1.789366 23 1 0 -0.930171 0.261696 -0.346869 24 1 0 0.687795 0.927396 -0.253978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538764 0.000000 3 C 2.646204 1.538232 0.000000 4 C 3.499061 2.643473 1.545154 0.000000 5 C 3.820919 3.559896 2.643473 1.538232 0.000000 6 C 3.559896 3.820919 3.499061 2.646204 1.538764 7 C 2.643473 3.499061 3.653130 3.439030 2.646204 8 C 1.538232 2.646204 3.439030 3.653130 3.499061 9 H 2.166855 2.796308 3.650411 3.623601 3.654506 10 H 2.132048 3.501304 4.445539 4.747035 4.497361 11 H 3.476540 4.497361 4.747035 4.445539 3.501304 12 H 2.752786 3.654506 3.623601 3.650411 2.796308 13 H 3.826205 3.953614 3.829459 2.843240 2.170592 14 H 4.532017 4.892321 4.468977 3.514504 2.128336 15 H 4.892321 4.532017 3.504828 2.136029 1.098308 16 H 3.953614 3.826205 2.780939 2.161561 1.101135 17 H 3.654506 2.752786 2.177238 1.100613 2.166855 18 H 4.497361 3.476540 2.138928 1.097739 2.132048 19 H 3.501304 2.132048 1.097739 2.138928 3.476540 20 H 2.796308 2.166855 1.100613 2.177238 2.752786 21 H 2.128336 1.098308 2.136029 3.504828 4.532017 22 H 2.170592 1.101135 2.161561 2.780939 3.826205 23 H 1.098308 2.128336 3.514504 4.468977 4.892321 24 H 1.101135 2.170592 2.843240 3.829459 3.953614 6 7 8 9 10 6 C 0.000000 7 C 1.538232 0.000000 8 C 2.643473 1.545154 0.000000 9 H 2.752786 2.177238 1.100613 0.000000 10 H 3.476540 2.138928 1.097739 1.750449 0.000000 11 H 2.132048 1.097739 2.138928 2.639585 2.243738 12 H 2.166855 1.100613 2.177238 3.066235 2.639585 13 H 1.101135 2.161561 2.780939 2.441515 3.599751 14 H 1.098308 2.136029 3.504828 3.661225 4.155532 15 H 2.128336 3.514504 4.468977 4.489073 5.443907 16 H 2.170592 2.843240 3.829459 4.260917 4.739008 17 H 2.796308 3.650411 3.623601 3.263268 4.702793 18 H 3.501304 4.445539 4.747035 4.702793 5.838772 19 H 4.497361 4.747035 4.445539 4.558221 5.428537 20 H 3.654506 3.623601 3.650411 4.147879 4.558221 21 H 4.892321 4.468977 3.514504 3.717678 4.196436 22 H 3.953614 3.829459 2.843240 2.549453 3.696766 23 H 4.532017 3.504828 2.136029 2.576891 2.274360 24 H 3.826205 2.780939 2.161561 3.063744 2.567036 11 12 13 14 15 11 H 0.000000 12 H 1.750449 0.000000 13 H 2.567036 3.063744 0.000000 14 H 2.274360 2.576891 1.752027 0.000000 15 H 4.196436 3.717678 2.525375 2.294004 0.000000 16 H 3.696766 2.549453 3.077971 2.525375 1.752027 17 H 4.558221 4.147879 2.549453 3.717678 2.576891 18 H 5.428537 4.558221 3.696766 4.196436 2.274360 19 H 5.838772 4.702793 4.739008 5.443907 4.155532 20 H 4.702793 3.263268 4.260917 4.489073 3.661225 21 H 5.443907 4.489073 5.051506 5.948458 5.489397 22 H 4.739008 4.260917 3.774708 5.051506 4.669053 23 H 4.155532 3.661225 4.669053 5.489397 5.948458 24 H 3.599751 2.441515 4.362036 4.669053 5.051506 16 17 18 19 20 16 H 0.000000 17 H 3.063744 0.000000 18 H 2.567036 1.750449 0.000000 19 H 3.599751 2.639585 2.243738 0.000000 20 H 2.441515 3.066235 2.639585 1.750449 0.000000 21 H 4.669053 3.661225 4.155532 2.274360 2.576891 22 H 4.362036 2.441515 3.599751 2.567036 3.063744 23 H 5.051506 4.489073 5.443907 4.196436 3.717678 24 H 3.774708 4.260917 4.739008 3.696766 2.549453 21 22 23 24 21 H 0.000000 22 H 1.752027 0.000000 23 H 2.294004 2.525375 0.000000 24 H 2.525375 3.077971 1.752027 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764387 0.732663 0.234849 2 6 0 -1.764387 -0.732663 -0.234849 3 6 0 -0.698743 -1.687631 0.329596 4 6 0 0.698743 -1.687631 -0.329596 5 6 0 1.764387 -0.732663 0.234849 6 6 0 1.764387 0.732663 -0.234849 7 6 0 0.698743 1.687631 0.329596 8 6 0 -0.698743 1.687631 -0.329596 9 1 0 -0.596429 1.518717 -1.412346 10 1 0 -1.098670 2.704762 -0.226967 11 1 0 1.098670 2.704762 0.226967 12 1 0 0.596429 1.518717 1.412346 13 1 0 1.724887 0.766074 -1.334768 14 1 0 2.744430 1.146360 0.038372 15 1 0 2.744430 -1.146360 -0.038372 16 1 0 1.724887 -0.766074 1.334768 17 1 0 0.596429 -1.518717 -1.412346 18 1 0 1.098670 -2.704762 -0.226967 19 1 0 -1.098670 -2.704762 0.226967 20 1 0 -0.596429 -1.518717 1.412346 21 1 0 -2.744430 -1.146360 0.038372 22 1 0 -1.724887 -0.766074 -1.334768 23 1 0 -2.744430 1.146360 -0.038372 24 1 0 -1.724887 0.766074 1.334768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1762244 2.0642968 1.1740752 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9917932962 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.57D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/418832/Gau-13682.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) (B2) (B3) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (B3) (B2) (B1) (A) (B2) (B3) (B2) (B3) (B1) (B1) (A) (A) (B2) (A) (B3) (B1) (A) (B3) (B2) Virtual (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B3) (B2) (A) (B1) (B1) (B3) (B2) (A) (B1) (B2) (B3) (A) (B1) (A) (B3) (B2) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B3) (B1) (B2) (B1) (A) (B3) (B2) (B2) (B3) (A) (B3) (B2) (B1) (A) (B1) (B3) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B1) (B3) (A) (B2) (A) (B2) (B3) (B2) (B3) (A) (B1) (A) (B1) (B2) (B3) (B2) (B3) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B1) (B3) (B2) 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=84548335. 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) = -314.489475888 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.000402086 0.000278188 0.000353531 2 6 -0.000073636 -0.000483362 -0.000353531 3 6 0.001154494 -0.000458732 -0.000474487 4 6 -0.001244900 0.000314008 -0.000346487 5 6 -0.000020702 0.000332343 -0.000503156 6 6 -0.000307747 -0.000127168 0.000503156 7 6 -0.000828230 0.000981026 0.000346487 8 6 0.000918635 -0.000836302 0.000474487 9 1 0.000274642 -0.000254253 -0.000597596 10 1 -0.000373865 0.000192849 -0.000072528 11 1 0.000357039 -0.000219786 -0.000080274 12 1 -0.000403884 0.000047360 -0.000576046 13 1 0.000607012 0.000047410 0.000646278 14 1 0.000153209 -0.000313445 -0.000227830 15 1 0.000348885 -0.000000201 0.000227830 16 1 0.000223642 -0.000566300 -0.000646278 17 1 -0.000219713 0.000342186 0.000576046 18 1 0.000354120 -0.000224458 0.000080274 19 1 -0.000337294 0.000251394 0.000072528 20 1 0.000348954 -0.000135293 0.000597596 21 1 -0.000292683 0.000090172 0.000282548 22 1 -0.000375960 0.000322464 -0.000736924 23 1 -0.000209412 0.000223474 -0.000282548 24 1 -0.000454694 0.000196425 0.000736924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244900 RMS 0.000457888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725490 RMS 0.000287156 Search for a local minimum. Step number 6 out of a maximum of 144 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 5 6 DE= -9.16D-05 DEPred=-1.67D-05 R= 5.48D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 3.7073D+00 9.3963D-01 Trust test= 5.48D+00 RLast= 3.13D-01 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00291 0.00573 0.00582 0.00589 Eigenvalues --- 0.01766 0.01794 0.02915 0.02929 0.02936 Eigenvalues --- 0.03959 0.04167 0.04174 0.04294 0.04561 Eigenvalues --- 0.04663 0.04676 0.05009 0.05279 0.05441 Eigenvalues --- 0.06455 0.06587 0.06779 0.07019 0.09206 Eigenvalues --- 0.09208 0.09223 0.09316 0.09319 0.09328 Eigenvalues --- 0.09447 0.10045 0.12440 0.12842 0.12880 Eigenvalues --- 0.12908 0.12933 0.14499 0.14905 0.20451 Eigenvalues --- 0.21991 0.22006 0.27182 0.27660 0.28077 Eigenvalues --- 0.28688 0.28887 0.28908 0.28914 0.29611 Eigenvalues --- 0.31790 0.31790 0.31790 0.31805 0.31812 Eigenvalues --- 0.31812 0.31812 0.32012 0.32012 0.32012 Eigenvalues --- 0.32068 0.32135 0.32135 0.32135 0.32786 Eigenvalues --- 0.39456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.42972387D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62722 1.10342 -2.00000 1.39726 -0.12790 Iteration 1 RMS(Cart)= 0.02370672 RMS(Int)= 0.00231844 Iteration 2 RMS(Cart)= 0.00030612 RMS(Int)= 0.00230960 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00230960 ClnCor: largest displacement from symmetrization is 1.63D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90784 -0.00064 -0.00058 0.00079 0.00208 2.90992 R2 2.90684 0.00073 0.00419 -0.00084 0.00122 2.90806 R3 2.07550 0.00033 0.00166 -0.00070 0.00097 2.07647 R4 2.08084 -0.00026 -0.00105 0.00031 -0.00074 2.08011 R5 2.90684 0.00073 0.00419 -0.00084 0.00122 2.90806 R6 2.07550 0.00033 0.00166 -0.00070 0.00097 2.07647 R7 2.08084 -0.00026 -0.00105 0.00031 -0.00074 2.08011 R8 2.91992 -0.00058 -0.00523 -0.00012 -0.00297 2.91695 R9 2.07443 0.00022 0.00197 -0.00056 0.00141 2.07583 R10 2.07986 -0.00011 -0.00161 0.00117 -0.00044 2.07941 R11 2.90684 0.00073 0.00419 -0.00084 0.00122 2.90806 R12 2.07986 -0.00011 -0.00161 0.00117 -0.00044 2.07941 R13 2.07443 0.00022 0.00197 -0.00056 0.00141 2.07583 R14 2.90784 -0.00064 -0.00058 0.00079 0.00208 2.90992 R15 2.07550 0.00033 0.00166 -0.00070 0.00097 2.07647 R16 2.08084 -0.00026 -0.00105 0.00031 -0.00074 2.08011 R17 2.90684 0.00073 0.00419 -0.00084 0.00122 2.90806 R18 2.08084 -0.00026 -0.00105 0.00031 -0.00074 2.08011 R19 2.07550 0.00033 0.00166 -0.00070 0.00097 2.07647 R20 2.91992 -0.00058 -0.00523 -0.00012 -0.00297 2.91695 R21 2.07443 0.00022 0.00197 -0.00056 0.00141 2.07583 R22 2.07986 -0.00011 -0.00161 0.00117 -0.00044 2.07941 R23 2.07986 -0.00011 -0.00161 0.00117 -0.00044 2.07941 R24 2.07443 0.00022 0.00197 -0.00056 0.00141 2.07583 A1 2.07052 -0.00022 -0.00678 0.00031 -0.00210 2.06842 A2 1.85746 0.00006 0.00597 -0.00079 0.00105 1.85851 A3 1.91113 -0.00037 -0.00132 -0.00080 -0.00058 1.91055 A4 1.86821 0.00008 0.00015 -0.00103 -0.00013 1.86808 A5 1.89954 0.00058 0.00518 0.00121 0.00315 1.90269 A6 1.84322 -0.00013 -0.00325 0.00116 -0.00146 1.84177 A7 2.07052 -0.00022 -0.00678 0.00031 -0.00210 2.06842 A8 1.85746 0.00006 0.00597 -0.00079 0.00105 1.85851 A9 1.91113 -0.00037 -0.00132 -0.00080 -0.00058 1.91055 A10 1.86821 0.00008 0.00015 -0.00103 -0.00013 1.86808 A11 1.89954 0.00058 0.00518 0.00121 0.00315 1.90269 A12 1.84322 -0.00013 -0.00325 0.00116 -0.00146 1.84177 A13 2.06011 0.00016 -0.00405 0.00424 0.00417 2.06428 A14 1.86350 -0.00015 0.00087 -0.00045 0.00099 1.86449 A15 1.90722 0.00024 0.00249 -0.00156 -0.00215 1.90506 A16 1.86462 0.00001 0.00490 -0.00270 -0.00172 1.86290 A17 1.91306 -0.00020 -0.00068 -0.00089 0.00003 1.91309 A18 1.84216 -0.00009 -0.00360 0.00109 -0.00195 1.84021 A19 2.06011 0.00016 -0.00405 0.00424 0.00417 2.06428 A20 1.91306 -0.00020 -0.00068 -0.00089 0.00003 1.91309 A21 1.86462 0.00001 0.00490 -0.00270 -0.00172 1.86290 A22 1.90722 0.00024 0.00249 -0.00156 -0.00215 1.90506 A23 1.86350 -0.00015 0.00087 -0.00045 0.00099 1.86449 A24 1.84216 -0.00009 -0.00360 0.00109 -0.00195 1.84021 A25 2.07052 -0.00022 -0.00678 0.00031 -0.00210 2.06842 A26 1.86821 0.00008 0.00015 -0.00103 -0.00013 1.86808 A27 1.89954 0.00058 0.00518 0.00121 0.00315 1.90269 A28 1.85746 0.00006 0.00597 -0.00079 0.00105 1.85851 A29 1.91113 -0.00037 -0.00132 -0.00080 -0.00058 1.91055 A30 1.84322 -0.00013 -0.00325 0.00116 -0.00146 1.84177 A31 2.07052 -0.00022 -0.00678 0.00031 -0.00210 2.06842 A32 1.91113 -0.00037 -0.00132 -0.00080 -0.00058 1.91055 A33 1.85746 0.00006 0.00597 -0.00079 0.00105 1.85851 A34 1.89954 0.00058 0.00518 0.00121 0.00315 1.90269 A35 1.86821 0.00008 0.00015 -0.00103 -0.00013 1.86808 A36 1.84322 -0.00013 -0.00325 0.00116 -0.00146 1.84177 A37 2.06011 0.00016 -0.00405 0.00424 0.00417 2.06428 A38 1.86350 -0.00015 0.00087 -0.00045 0.00099 1.86449 A39 1.90722 0.00024 0.00249 -0.00156 -0.00215 1.90506 A40 1.86462 0.00001 0.00490 -0.00270 -0.00172 1.86290 A41 1.91306 -0.00020 -0.00068 -0.00089 0.00003 1.91309 A42 1.84216 -0.00009 -0.00360 0.00109 -0.00195 1.84021 A43 2.06011 0.00016 -0.00405 0.00424 0.00417 2.06428 A44 1.90722 0.00024 0.00249 -0.00156 -0.00215 1.90506 A45 1.86350 -0.00015 0.00087 -0.00045 0.00099 1.86449 A46 1.91306 -0.00020 -0.00068 -0.00089 0.00003 1.91309 A47 1.86462 0.00001 0.00490 -0.00270 -0.00172 1.86290 A48 1.84216 -0.00009 -0.00360 0.00109 -0.00195 1.84021 D1 1.32229 0.00003 0.00419 0.03073 0.03256 1.35485 D2 -2.85606 0.00005 0.00443 0.02894 0.03184 -2.82422 D3 -0.87159 -0.00026 0.00310 0.02951 0.03040 -0.84119 D4 -2.85606 0.00005 0.00443 0.02894 0.03184 -2.82422 D5 -0.75122 0.00006 0.00467 0.02716 0.03111 -0.72010 D6 1.23325 -0.00024 0.00334 0.02772 0.02968 1.26293 D7 -0.87159 -0.00026 0.00310 0.02951 0.03040 -0.84119 D8 1.23325 -0.00024 0.00334 0.02772 0.02968 1.26293 D9 -3.06546 -0.00055 0.00202 0.02829 0.02824 -3.03722 D10 -1.44786 -0.00017 0.00276 0.00058 -0.00157 -1.44943 D11 0.75281 -0.00010 0.00118 0.00139 -0.00007 0.75274 D12 2.73727 -0.00017 -0.00150 0.00168 -0.00286 2.73441 D13 2.73598 -0.00016 -0.00034 0.00224 -0.00144 2.73455 D14 -1.34653 -0.00010 -0.00192 0.00306 0.00006 -1.34647 D15 0.63793 -0.00017 -0.00460 0.00335 -0.00273 0.63520 D16 0.75159 -0.00033 0.00078 0.00083 -0.00120 0.75039 D17 2.95226 -0.00027 -0.00081 0.00164 0.00030 2.95256 D18 -1.34646 -0.00033 -0.00348 0.00193 -0.00249 -1.34896 D19 -1.44786 -0.00017 0.00276 0.00058 -0.00157 -1.44943 D20 2.73727 -0.00017 -0.00150 0.00168 -0.00286 2.73441 D21 0.75281 -0.00010 0.00118 0.00139 -0.00007 0.75274 D22 2.73598 -0.00016 -0.00034 0.00224 -0.00144 2.73455 D23 0.63793 -0.00017 -0.00460 0.00335 -0.00273 0.63520 D24 -1.34653 -0.00010 -0.00192 0.00306 0.00006 -1.34647 D25 0.75159 -0.00033 0.00078 0.00083 -0.00120 0.75039 D26 -1.34646 -0.00033 -0.00348 0.00193 -0.00249 -1.34896 D27 2.95226 -0.00027 -0.00081 0.00164 0.00030 2.95256 D28 1.58138 -0.00002 0.00377 -0.03471 -0.03255 1.54883 D29 -0.61646 -0.00030 0.00409 -0.03522 -0.03300 -0.64946 D30 -2.60434 -0.00010 0.00594 -0.03464 -0.02985 -2.63419 D31 -2.60434 -0.00010 0.00594 -0.03464 -0.02985 -2.63419 D32 1.48102 -0.00038 0.00626 -0.03515 -0.03031 1.45071 D33 -0.50686 -0.00017 0.00812 -0.03458 -0.02716 -0.53402 D34 -0.61646 -0.00030 0.00409 -0.03522 -0.03300 -0.64946 D35 -2.81429 -0.00058 0.00441 -0.03572 -0.03346 -2.84775 D36 1.48102 -0.00038 0.00626 -0.03515 -0.03031 1.45071 D37 -1.44786 -0.00017 0.00276 0.00058 -0.00157 -1.44943 D38 2.73598 -0.00016 -0.00034 0.00224 -0.00144 2.73455 D39 0.75159 -0.00033 0.00078 0.00083 -0.00120 0.75039 D40 0.75281 -0.00010 0.00118 0.00139 -0.00007 0.75274 D41 -1.34653 -0.00010 -0.00192 0.00306 0.00006 -1.34647 D42 2.95226 -0.00027 -0.00081 0.00164 0.00030 2.95256 D43 2.73727 -0.00017 -0.00150 0.00168 -0.00286 2.73441 D44 0.63793 -0.00017 -0.00460 0.00335 -0.00273 0.63520 D45 -1.34646 -0.00033 -0.00348 0.00193 -0.00249 -1.34896 D46 1.32229 0.00003 0.00419 0.03073 0.03256 1.35485 D47 -0.87159 -0.00026 0.00310 0.02951 0.03040 -0.84119 D48 -2.85606 0.00005 0.00443 0.02894 0.03184 -2.82422 D49 -2.85606 0.00005 0.00443 0.02894 0.03184 -2.82422 D50 1.23325 -0.00024 0.00334 0.02772 0.02968 1.26293 D51 -0.75122 0.00006 0.00467 0.02716 0.03111 -0.72010 D52 -0.87159 -0.00026 0.00310 0.02951 0.03040 -0.84119 D53 -3.06546 -0.00055 0.00202 0.02829 0.02824 -3.03722 D54 1.23325 -0.00024 0.00334 0.02772 0.02968 1.26293 D55 -1.44786 -0.00017 0.00276 0.00058 -0.00157 -1.44943 D56 2.73727 -0.00017 -0.00150 0.00168 -0.00286 2.73441 D57 0.75281 -0.00010 0.00118 0.00139 -0.00007 0.75274 D58 0.75159 -0.00033 0.00078 0.00083 -0.00120 0.75039 D59 -1.34646 -0.00033 -0.00348 0.00193 -0.00249 -1.34896 D60 2.95226 -0.00027 -0.00081 0.00164 0.00030 2.95256 D61 2.73598 -0.00016 -0.00034 0.00224 -0.00144 2.73455 D62 0.63793 -0.00017 -0.00460 0.00335 -0.00273 0.63520 D63 -1.34653 -0.00010 -0.00192 0.00306 0.00006 -1.34647 D64 1.58138 -0.00002 0.00377 -0.03471 -0.03255 1.54883 D65 -0.61646 -0.00030 0.00409 -0.03522 -0.03300 -0.64946 D66 -2.60434 -0.00010 0.00594 -0.03464 -0.02985 -2.63419 D67 -2.60434 -0.00010 0.00594 -0.03464 -0.02985 -2.63419 D68 1.48102 -0.00038 0.00626 -0.03515 -0.03031 1.45071 D69 -0.50686 -0.00017 0.00812 -0.03458 -0.02716 -0.53402 D70 -0.61646 -0.00030 0.00409 -0.03522 -0.03300 -0.64946 D71 -2.81429 -0.00058 0.00441 -0.03572 -0.03346 -2.84775 D72 1.48102 -0.00038 0.00626 -0.03515 -0.03031 1.45071 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.062654 0.001800 NO RMS Displacement 0.023767 0.001200 NO Predicted change in Energy=-6.045261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100700 0.049072 0.003642 2 6 0 0.000070 -0.112021 1.531746 3 6 0 1.291306 -0.033744 2.365254 4 6 0 2.156614 -1.305463 2.494149 5 6 0 3.238948 -1.561603 1.430618 6 6 0 2.824040 -2.225800 0.104770 7 6 0 2.119120 -1.365485 -0.958761 8 6 0 0.596719 -1.145660 -0.829866 9 1 0 0.120611 -2.066246 -0.460169 10 1 0 0.210031 -1.005219 -1.848402 11 1 0 2.287012 -1.856179 -1.927109 12 1 0 2.627947 -0.392519 -1.031327 13 1 0 2.206510 -3.112180 0.316020 14 1 0 3.745694 -2.611637 -0.352493 15 1 0 3.989946 -2.220631 1.887880 16 1 0 3.764651 -0.617861 1.219368 17 1 0 1.505419 -2.189495 2.566715 18 1 0 2.671228 -1.241114 3.462497 19 1 0 0.995487 0.252161 3.383790 20 1 0 1.909780 0.797909 1.995557 21 1 0 -0.661459 0.690233 1.886956 22 1 0 -0.522888 -1.051367 1.767931 23 1 0 -0.910423 0.291684 -0.351568 24 1 0 0.715485 0.931056 -0.232544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539864 0.000000 3 C 2.646056 1.538880 0.000000 4 C 3.502024 2.645979 1.543581 0.000000 5 C 3.805145 3.549908 2.645979 1.538880 0.000000 6 C 3.549908 3.805145 3.502024 2.646056 1.539864 7 C 2.645979 3.502024 3.675308 3.453636 2.646056 8 C 1.538880 2.646056 3.453636 3.675308 3.502024 9 H 2.165661 2.793073 3.672139 3.667709 3.681543 10 H 2.133905 3.502469 4.457333 4.768342 4.498430 11 H 3.483926 4.498430 4.768342 4.457333 3.502469 12 H 2.766431 3.681543 3.667709 3.672139 2.793073 13 H 3.811237 3.917566 3.809688 2.830364 2.170840 14 H 4.526829 4.881407 4.478359 3.512070 2.130457 15 H 4.881407 4.526829 3.506140 2.136867 1.098820 16 H 3.917566 3.811237 2.787774 2.164174 1.100745 17 H 3.681543 2.766431 2.175706 1.100379 2.165661 18 H 4.498430 3.483926 2.136790 1.098484 2.133905 19 H 3.502469 2.133905 1.098484 2.136790 3.483926 20 H 2.793073 2.165661 1.100379 2.175706 2.766431 21 H 2.130457 1.098820 2.136867 3.506140 4.526829 22 H 2.170840 1.100745 2.164174 2.787774 3.811237 23 H 1.098820 2.130457 3.512070 4.478359 4.881407 24 H 1.100745 2.170840 2.830364 3.809688 3.917566 6 7 8 9 10 6 C 0.000000 7 C 1.538880 0.000000 8 C 2.645979 1.543581 0.000000 9 H 2.766431 2.175706 1.100379 0.000000 10 H 3.483926 2.136790 1.098484 1.749561 0.000000 11 H 2.133905 1.098484 2.136790 2.624753 2.245924 12 H 2.165661 1.100379 2.175706 3.068276 2.624753 13 H 1.100745 2.164174 2.787774 2.459150 3.620764 14 H 1.098820 2.136867 3.506140 3.667461 4.161638 15 H 2.130457 3.512070 4.478359 4.528678 5.452045 16 H 2.170840 2.830364 3.809688 4.265875 4.711325 17 H 2.793073 3.672139 3.667709 3.330903 4.751189 18 H 3.502469 4.457333 4.768342 4.751189 5.858224 19 H 4.498430 4.768342 4.457333 4.573450 5.438178 20 H 3.681543 3.667709 3.672139 4.175536 4.573450 21 H 4.881407 4.478359 3.512070 3.703891 4.193681 22 H 3.917566 3.809688 2.830364 2.531502 3.690145 23 H 4.526829 3.506140 2.136867 2.575784 2.275497 24 H 3.811237 2.787774 2.164174 3.064230 2.572090 11 12 13 14 15 11 H 0.000000 12 H 1.749561 0.000000 13 H 2.572090 3.064230 0.000000 14 H 2.275497 2.575784 1.751154 0.000000 15 H 4.193681 3.703891 2.538946 2.287316 0.000000 16 H 3.690145 2.531502 3.076600 2.538946 1.751154 17 H 4.573450 4.175536 2.531502 3.703891 2.575784 18 H 5.438178 4.573450 3.690145 4.193681 2.275497 19 H 5.858224 4.751189 4.711325 5.452045 4.161638 20 H 4.751189 3.330903 4.265875 4.528678 3.667461 21 H 5.452045 4.528678 5.015120 5.944786 5.487140 22 H 4.711325 4.265875 3.715455 5.015120 4.663393 23 H 4.161638 3.667461 4.663393 5.487140 5.944786 24 H 3.620764 2.459150 4.344172 4.663393 5.015120 16 17 18 19 20 16 H 0.000000 17 H 3.064230 0.000000 18 H 2.572090 1.749561 0.000000 19 H 3.620764 2.624753 2.245924 0.000000 20 H 2.459150 3.068276 2.624753 1.749561 0.000000 21 H 4.663393 3.667461 4.161638 2.275497 2.575784 22 H 4.344172 2.459150 3.620764 2.572090 3.064230 23 H 5.015120 4.528678 5.452045 4.193681 3.703891 24 H 3.715455 4.265875 4.711325 3.690145 2.531502 21 22 23 24 21 H 0.000000 22 H 1.751154 0.000000 23 H 2.287316 2.538946 0.000000 24 H 2.538946 3.076600 1.751154 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757477 0.728737 0.248469 2 6 0 -1.757477 -0.728737 -0.248469 3 6 0 -0.703823 -1.697529 0.316693 4 6 0 0.703823 -1.697529 -0.316693 5 6 0 1.757477 -0.728737 0.248469 6 6 0 1.757477 0.728737 -0.248469 7 6 0 0.703823 1.697529 0.316693 8 6 0 -0.703823 1.697529 -0.316693 9 1 0 -0.619892 1.545789 -1.403322 10 1 0 -1.106186 2.712204 -0.193381 11 1 0 1.106186 2.712204 0.193381 12 1 0 0.619892 1.545789 1.403322 13 1 0 1.703341 0.741471 -1.347808 14 1 0 2.743569 1.143656 0.002271 15 1 0 2.743569 -1.143656 -0.002271 16 1 0 1.703341 -0.741471 1.347808 17 1 0 0.619892 -1.545789 -1.403322 18 1 0 1.106186 -2.712204 -0.193381 19 1 0 -1.106186 -2.712204 0.193381 20 1 0 -0.619892 -1.545789 1.403322 21 1 0 -2.743569 -1.143656 0.002271 22 1 0 -1.703341 -0.741471 -1.347808 23 1 0 -2.743569 1.143656 -0.002271 24 1 0 -1.703341 0.741471 1.347808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1618238 2.0733560 1.1721845 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.8090253275 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.61D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/418832/Gau-13682.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) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (A) (B3) (A) (B2) (B3) Virtual (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B1) (B3) (B2) (A) (B1) (B3) (B2) (B1) (A) (A) (B3) (B2) (B2) (B3) (B1) (B1) (A) (B2) (B3) (A) (B2) (B1) (B3) (A) (B3) (B1) (A) (B2) (B1) (B3) (B2) (B2) (B3) (A) (B3) (B2) (B1) (A) (B1) (B3) (B2) (A) (B3) (B2) (B1) (A) (A) (B1) (B2) (B3) (B1) (B2) (A) (B3) (A) (B1) (B1) (B2) (B3) (A) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (A) (B2) (B3) (B2) (B3) (A) (B1) (A) (B1) (B2) (B3) (B2) (B3) (A) (B1) (B3) (B2) (B1) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (A) (B1) (B1) (B3) (B2) 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=84548335. 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) = -314.489553541 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0104 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 0.000187182 0.000131967 0.000557655 2 6 -0.000036493 -0.000226098 -0.000557655 3 6 0.000602246 0.000110016 -0.000112606 4 6 -0.000607923 -0.000119105 0.000061048 5 6 -0.000090502 0.000022801 -0.000595585 6 6 -0.000060187 0.000071330 0.000595585 7 6 -0.000159612 0.000598565 -0.000061048 8 6 0.000165289 -0.000589477 0.000112606 9 1 0.000302210 -0.000467716 -0.000446700 10 1 -0.000201107 0.000326744 0.000292657 11 1 0.000270377 -0.000215854 0.000336388 12 1 -0.000406898 0.000300129 -0.000503972 13 1 0.000324647 -0.000065058 0.000550025 14 1 -0.000136839 0.000004249 -0.000173046 15 1 -0.000063839 0.000121110 0.000173046 16 1 0.000200863 -0.000263216 -0.000550025 17 1 -0.000448191 0.000234025 0.000503972 18 1 0.000312575 -0.000148302 -0.000336388 19 1 -0.000381846 0.000037412 -0.000292657 20 1 0.000552879 -0.000066438 0.000446700 21 1 0.000103396 -0.000057787 0.000186167 22 1 -0.000322110 0.000069120 -0.000551021 23 1 0.000097283 -0.000067573 -0.000186167 24 1 -0.000203400 0.000259154 0.000551021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607923 RMS 0.000329498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859751 RMS 0.000239949 Search for a local minimum. Step number 7 out of a maximum of 144 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 5 6 7 DE= -7.77D-05 DEPred=-6.05D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 3.7073D+00 5.5889D-01 Trust test= 1.28D+00 RLast= 1.86D-01 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00291 0.00556 0.00580 0.00581 Eigenvalues --- 0.01764 0.01791 0.02907 0.02921 0.02933 Eigenvalues --- 0.03992 0.04137 0.04174 0.04278 0.04513 Eigenvalues --- 0.04655 0.04676 0.05022 0.05298 0.05403 Eigenvalues --- 0.06476 0.06581 0.06748 0.07273 0.09250 Eigenvalues --- 0.09252 0.09266 0.09300 0.09303 0.09313 Eigenvalues --- 0.09441 0.10002 0.12109 0.12871 0.12898 Eigenvalues --- 0.12904 0.12929 0.14538 0.14852 0.19791 Eigenvalues --- 0.21992 0.22000 0.27386 0.27676 0.28058 Eigenvalues --- 0.28694 0.28860 0.28887 0.28909 0.29531 Eigenvalues --- 0.31790 0.31790 0.31790 0.31801 0.31812 Eigenvalues --- 0.31812 0.31812 0.31994 0.32012 0.32012 Eigenvalues --- 0.32012 0.32135 0.32135 0.32135 0.32496 Eigenvalues --- 0.41494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.52529584D-04. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.63736 -1.82221 0.60877 -0.42392 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.09039376 RMS(Int)= 0.00339607 Iteration 2 RMS(Cart)= 0.00409347 RMS(Int)= 0.00191281 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00191280 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00191280 ClnCor: largest displacement from symmetrization is 1.90D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90992 -0.00086 0.00023 -0.00050 -0.00186 2.90806 R2 2.90806 0.00029 0.00276 -0.00109 0.00320 2.91126 R3 2.07647 -0.00004 0.00134 -0.00116 0.00017 2.07664 R4 2.08011 -0.00002 -0.00040 0.00034 -0.00006 2.08004 R5 2.90806 0.00029 0.00276 -0.00109 0.00320 2.91126 R6 2.07647 -0.00004 0.00134 -0.00116 0.00017 2.07664 R7 2.08011 -0.00002 -0.00040 0.00034 -0.00006 2.08004 R8 2.91695 -0.00042 -0.01158 0.00119 -0.01186 2.90508 R9 2.07583 -0.00016 0.00227 -0.00124 0.00102 2.07686 R10 2.07941 0.00011 0.00037 0.00039 0.00076 2.08018 R11 2.90806 0.00029 0.00276 -0.00109 0.00320 2.91126 R12 2.07941 0.00011 0.00037 0.00039 0.00076 2.08018 R13 2.07583 -0.00016 0.00227 -0.00124 0.00102 2.07686 R14 2.90992 -0.00086 0.00023 -0.00050 -0.00186 2.90806 R15 2.07647 -0.00004 0.00134 -0.00116 0.00017 2.07664 R16 2.08011 -0.00002 -0.00040 0.00034 -0.00006 2.08004 R17 2.90806 0.00029 0.00276 -0.00109 0.00320 2.91126 R18 2.08011 -0.00002 -0.00040 0.00034 -0.00006 2.08004 R19 2.07647 -0.00004 0.00134 -0.00116 0.00017 2.07664 R20 2.91695 -0.00042 -0.01158 0.00119 -0.01186 2.90508 R21 2.07583 -0.00016 0.00227 -0.00124 0.00102 2.07686 R22 2.07941 0.00011 0.00037 0.00039 0.00076 2.08018 R23 2.07941 0.00011 0.00037 0.00039 0.00076 2.08018 R24 2.07583 -0.00016 0.00227 -0.00124 0.00102 2.07686 A1 2.06842 0.00007 0.00385 0.00060 0.00024 2.06866 A2 1.85851 0.00001 0.00013 0.00043 0.00383 1.86234 A3 1.91055 -0.00033 -0.00174 0.00022 -0.00223 1.90831 A4 1.86808 -0.00008 -0.00825 -0.00163 -0.00994 1.85814 A5 1.90269 0.00034 0.00814 -0.00076 0.00999 1.91268 A6 1.84177 -0.00001 -0.00348 0.00125 -0.00280 1.83897 A7 2.06842 0.00007 0.00385 0.00060 0.00024 2.06866 A8 1.85851 0.00001 0.00013 0.00043 0.00383 1.86234 A9 1.91055 -0.00033 -0.00174 0.00022 -0.00223 1.90831 A10 1.86808 -0.00008 -0.00825 -0.00163 -0.00994 1.85814 A11 1.90269 0.00034 0.00814 -0.00076 0.00999 1.91268 A12 1.84177 -0.00001 -0.00348 0.00125 -0.00280 1.83897 A13 2.06428 -0.00020 0.01010 -0.00143 0.00434 2.06862 A14 1.86449 -0.00015 -0.00462 -0.00095 -0.00562 1.85887 A15 1.90506 0.00044 0.00344 0.00062 0.00676 1.91183 A16 1.86290 0.00017 -0.00501 0.00129 -0.00034 1.86256 A17 1.91309 -0.00019 -0.00382 -0.00048 -0.00499 1.90810 A18 1.84021 -0.00006 -0.00157 0.00126 -0.00097 1.83924 A19 2.06428 -0.00020 0.01010 -0.00143 0.00434 2.06862 A20 1.91309 -0.00019 -0.00382 -0.00048 -0.00499 1.90810 A21 1.86290 0.00017 -0.00501 0.00129 -0.00034 1.86256 A22 1.90506 0.00044 0.00344 0.00062 0.00676 1.91183 A23 1.86449 -0.00015 -0.00462 -0.00095 -0.00562 1.85887 A24 1.84021 -0.00006 -0.00157 0.00126 -0.00097 1.83924 A25 2.06842 0.00007 0.00385 0.00060 0.00024 2.06866 A26 1.86808 -0.00008 -0.00825 -0.00163 -0.00994 1.85814 A27 1.90269 0.00034 0.00814 -0.00076 0.00999 1.91268 A28 1.85851 0.00001 0.00013 0.00043 0.00383 1.86234 A29 1.91055 -0.00033 -0.00174 0.00022 -0.00223 1.90831 A30 1.84177 -0.00001 -0.00348 0.00125 -0.00280 1.83897 A31 2.06842 0.00007 0.00385 0.00060 0.00024 2.06866 A32 1.91055 -0.00033 -0.00174 0.00022 -0.00223 1.90831 A33 1.85851 0.00001 0.00013 0.00043 0.00383 1.86234 A34 1.90269 0.00034 0.00814 -0.00076 0.00999 1.91268 A35 1.86808 -0.00008 -0.00825 -0.00163 -0.00994 1.85814 A36 1.84177 -0.00001 -0.00348 0.00125 -0.00280 1.83897 A37 2.06428 -0.00020 0.01010 -0.00143 0.00434 2.06862 A38 1.86449 -0.00015 -0.00462 -0.00095 -0.00562 1.85887 A39 1.90506 0.00044 0.00344 0.00062 0.00676 1.91183 A40 1.86290 0.00017 -0.00501 0.00129 -0.00034 1.86256 A41 1.91309 -0.00019 -0.00382 -0.00048 -0.00499 1.90810 A42 1.84021 -0.00006 -0.00157 0.00126 -0.00097 1.83924 A43 2.06428 -0.00020 0.01010 -0.00143 0.00434 2.06862 A44 1.90506 0.00044 0.00344 0.00062 0.00676 1.91183 A45 1.86449 -0.00015 -0.00462 -0.00095 -0.00562 1.85887 A46 1.91309 -0.00019 -0.00382 -0.00048 -0.00499 1.90810 A47 1.86290 0.00017 -0.00501 0.00129 -0.00034 1.86256 A48 1.84021 -0.00006 -0.00157 0.00126 -0.00097 1.83924 D1 1.35485 0.00004 0.12406 0.00113 0.12607 1.48092 D2 -2.82422 -0.00002 0.11583 -0.00027 0.11621 -2.70801 D3 -0.84119 -0.00019 0.11104 0.00150 0.11385 -0.72733 D4 -2.82422 -0.00002 0.11583 -0.00027 0.11621 -2.70801 D5 -0.72010 -0.00008 0.10760 -0.00168 0.10635 -0.61375 D6 1.26293 -0.00025 0.10281 0.00010 0.10400 1.36693 D7 -0.84119 -0.00019 0.11104 0.00150 0.11385 -0.72733 D8 1.26293 -0.00025 0.10281 0.00010 0.10400 1.36693 D9 -3.03722 -0.00042 0.09801 0.00187 0.10164 -2.93558 D10 -1.44943 -0.00016 -0.00323 -0.00061 0.00024 -1.44919 D11 0.75274 -0.00019 0.00286 -0.00188 0.00309 0.75583 D12 2.73441 -0.00013 0.00024 -0.00060 0.00232 2.73672 D13 2.73455 -0.00015 0.00072 -0.00026 0.00302 2.73757 D14 -1.34647 -0.00018 0.00682 -0.00154 0.00588 -1.34059 D15 0.63520 -0.00012 0.00419 -0.00025 0.00510 0.64030 D16 0.75039 -0.00025 0.00504 -0.00051 0.00658 0.75697 D17 2.95256 -0.00028 0.01114 -0.00179 0.00943 2.96199 D18 -1.34896 -0.00022 0.00851 -0.00050 0.00866 -1.34030 D19 -1.44943 -0.00016 -0.00323 -0.00061 0.00024 -1.44919 D20 2.73441 -0.00013 0.00024 -0.00060 0.00232 2.73672 D21 0.75274 -0.00019 0.00286 -0.00188 0.00309 0.75583 D22 2.73455 -0.00015 0.00072 -0.00026 0.00302 2.73757 D23 0.63520 -0.00012 0.00419 -0.00025 0.00510 0.64030 D24 -1.34647 -0.00018 0.00682 -0.00154 0.00588 -1.34059 D25 0.75039 -0.00025 0.00504 -0.00051 0.00658 0.75697 D26 -1.34896 -0.00022 0.00851 -0.00050 0.00866 -1.34030 D27 2.95256 -0.00028 0.01114 -0.00179 0.00943 2.96199 D28 1.54883 0.00006 -0.13358 0.00041 -0.13210 1.41673 D29 -0.64946 -0.00021 -0.14321 0.00116 -0.14062 -0.79008 D30 -2.63419 -0.00013 -0.13687 -0.00076 -0.13690 -2.77109 D31 -2.63419 -0.00013 -0.13687 -0.00076 -0.13690 -2.77109 D32 1.45071 -0.00040 -0.14650 -0.00000 -0.14541 1.30529 D33 -0.53402 -0.00032 -0.14016 -0.00192 -0.14170 -0.67572 D34 -0.64946 -0.00021 -0.14321 0.00116 -0.14062 -0.79008 D35 -2.84775 -0.00048 -0.15285 0.00191 -0.14913 -2.99689 D36 1.45071 -0.00040 -0.14650 -0.00000 -0.14541 1.30529 D37 -1.44943 -0.00016 -0.00323 -0.00061 0.00024 -1.44919 D38 2.73455 -0.00015 0.00072 -0.00026 0.00302 2.73757 D39 0.75039 -0.00025 0.00504 -0.00051 0.00658 0.75697 D40 0.75274 -0.00019 0.00286 -0.00188 0.00309 0.75583 D41 -1.34647 -0.00018 0.00682 -0.00154 0.00588 -1.34059 D42 2.95256 -0.00028 0.01114 -0.00179 0.00943 2.96199 D43 2.73441 -0.00013 0.00024 -0.00060 0.00232 2.73672 D44 0.63520 -0.00012 0.00419 -0.00025 0.00510 0.64030 D45 -1.34896 -0.00022 0.00851 -0.00050 0.00866 -1.34030 D46 1.35485 0.00004 0.12406 0.00113 0.12607 1.48092 D47 -0.84119 -0.00019 0.11104 0.00150 0.11385 -0.72733 D48 -2.82422 -0.00002 0.11583 -0.00027 0.11621 -2.70801 D49 -2.82422 -0.00002 0.11583 -0.00027 0.11621 -2.70801 D50 1.26293 -0.00025 0.10281 0.00010 0.10400 1.36693 D51 -0.72010 -0.00008 0.10760 -0.00168 0.10635 -0.61375 D52 -0.84119 -0.00019 0.11104 0.00150 0.11385 -0.72733 D53 -3.03722 -0.00042 0.09801 0.00187 0.10164 -2.93558 D54 1.26293 -0.00025 0.10281 0.00010 0.10400 1.36693 D55 -1.44943 -0.00016 -0.00323 -0.00061 0.00024 -1.44919 D56 2.73441 -0.00013 0.00024 -0.00060 0.00232 2.73672 D57 0.75274 -0.00019 0.00286 -0.00188 0.00309 0.75583 D58 0.75039 -0.00025 0.00504 -0.00051 0.00658 0.75697 D59 -1.34896 -0.00022 0.00851 -0.00050 0.00866 -1.34030 D60 2.95256 -0.00028 0.01114 -0.00179 0.00943 2.96199 D61 2.73455 -0.00015 0.00072 -0.00026 0.00302 2.73757 D62 0.63520 -0.00012 0.00419 -0.00025 0.00510 0.64030 D63 -1.34647 -0.00018 0.00682 -0.00154 0.00588 -1.34059 D64 1.54883 0.00006 -0.13358 0.00041 -0.13210 1.41673 D65 -0.64946 -0.00021 -0.14321 0.00116 -0.14062 -0.79008 D66 -2.63419 -0.00013 -0.13687 -0.00076 -0.13690 -2.77109 D67 -2.63419 -0.00013 -0.13687 -0.00076 -0.13690 -2.77109 D68 1.45071 -0.00040 -0.14650 -0.00000 -0.14541 1.30529 D69 -0.53402 -0.00032 -0.14016 -0.00192 -0.14170 -0.67572 D70 -0.64946 -0.00021 -0.14321 0.00116 -0.14062 -0.79008 D71 -2.84775 -0.00048 -0.15285 0.00191 -0.14913 -2.99689 D72 1.45071 -0.00040 -0.14650 -0.00000 -0.14541 1.30529 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.253405 0.001800 NO RMS Displacement 0.090076 0.001200 NO Predicted change in Energy=-1.650915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158848 0.068231 0.011477 2 6 0 0.008357 -0.172680 1.523911 3 6 0 1.259274 -0.056050 2.415522 4 6 0 2.197683 -1.268690 2.525952 5 6 0 3.226941 -1.506897 1.404681 6 6 0 2.769611 -2.239005 0.130707 7 6 0 2.104086 -1.418522 -0.990564 8 6 0 0.602714 -1.107090 -0.880134 9 1 0 0.062383 -2.019002 -0.583182 10 1 0 0.251783 -0.878134 -1.896147 11 1 0 2.240880 -1.990276 -1.919135 12 1 0 2.660610 -0.480689 -1.140477 13 1 0 2.117595 -3.081200 0.408459 14 1 0 3.666174 -2.697617 -0.309132 15 1 0 4.032334 -2.111456 1.844520 16 1 0 3.697810 -0.551544 1.126929 17 1 0 1.598982 -2.180175 2.675865 18 1 0 2.771502 -1.140839 3.454523 19 1 0 0.899592 0.158898 3.431535 20 1 0 1.841783 0.829515 2.118570 21 1 0 -0.707953 0.574485 1.893034 22 1 0 -0.474649 -1.147462 1.691450 23 1 0 -0.826797 0.384236 -0.357646 24 1 0 0.823001 0.929855 -0.156062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538878 0.000000 3 C 2.646850 1.540573 0.000000 4 C 3.502398 2.645463 1.537304 0.000000 5 C 3.719576 3.486207 2.645463 1.540573 0.000000 6 C 3.486207 3.719576 3.502398 2.646850 1.538878 7 C 2.645463 3.502398 3.764500 3.520951 2.646850 8 C 1.540573 2.646850 3.520951 3.764500 3.502398 9 H 2.172433 2.802082 3.778618 3.845671 3.772039 10 H 2.131495 3.500532 4.503482 4.847064 4.488026 11 H 3.507074 4.488026 4.847064 4.503482 3.500532 12 H 2.808402 3.772039 3.845671 3.778618 2.802082 13 H 3.730040 3.761995 3.730489 2.788438 2.168303 14 H 4.478174 4.807804 4.493861 3.498000 2.132579 15 H 4.807804 4.478174 3.498657 2.130857 1.098912 16 H 3.761995 3.730040 2.802222 2.173004 1.100711 17 H 3.772039 2.808402 2.166816 1.100783 2.172433 18 H 4.488026 3.507074 2.131461 1.099026 2.131495 19 H 3.500532 2.131495 1.099026 2.131461 3.507074 20 H 2.802082 2.172433 1.100783 2.166816 2.808402 21 H 2.132579 1.098912 2.130857 3.498657 4.478174 22 H 2.168303 1.100711 2.173004 2.802222 3.730040 23 H 1.098912 2.132579 3.498000 4.493861 4.807804 24 H 1.100711 2.168303 2.788438 3.730489 3.761995 6 7 8 9 10 6 C 0.000000 7 C 1.540573 0.000000 8 C 2.645463 1.537304 0.000000 9 H 2.808402 2.166816 1.100783 0.000000 10 H 3.507074 2.131461 1.099026 1.749666 0.000000 11 H 2.131495 1.099026 2.131461 2.555669 2.279012 12 H 2.172433 1.100783 2.166816 3.070467 2.555669 13 H 1.100711 2.173004 2.802222 2.517044 3.694045 14 H 1.098912 2.130857 3.498657 3.677354 4.181770 15 H 2.132579 3.498000 4.493861 4.654331 5.459509 16 H 2.168303 2.788438 3.730489 4.277177 4.595732 17 H 2.802082 3.778618 3.845671 3.606730 4.941007 18 H 3.500532 4.503482 4.847064 4.941007 5.920107 19 H 4.488026 4.847064 4.503482 4.643503 5.466195 20 H 3.772039 3.845671 3.778618 4.310426 4.643503 21 H 4.807804 4.493861 3.498000 3.667593 4.170023 22 H 3.761995 3.730489 2.788438 2.494381 3.670299 23 H 4.478174 3.498657 2.130857 2.572365 2.263604 24 H 3.730040 2.802222 2.173004 3.075179 2.573521 11 12 13 14 15 11 H 0.000000 12 H 1.749666 0.000000 13 H 2.573521 3.075179 0.000000 14 H 2.263604 2.572365 1.749334 0.000000 15 H 4.170023 3.667593 2.582422 2.261830 0.000000 16 H 3.670299 2.494381 3.067970 2.582422 1.749334 17 H 4.643503 4.310426 2.494381 3.667593 2.572365 18 H 5.466195 4.643503 3.670299 4.170023 2.263604 19 H 5.920107 4.941007 4.595732 5.459509 4.181770 20 H 4.941007 3.606730 4.277177 4.654331 3.677354 21 H 5.459509 4.654331 4.853011 5.889752 5.448574 22 H 4.595732 4.277177 3.479244 4.853011 4.611465 23 H 4.181770 3.677354 4.611465 5.448574 5.889752 24 H 3.694045 2.517044 4.252437 4.611465 4.853011 16 17 18 19 20 16 H 0.000000 17 H 3.075179 0.000000 18 H 2.573521 1.749666 0.000000 19 H 3.694045 2.555669 2.279012 0.000000 20 H 2.517044 3.070467 2.555669 1.749666 0.000000 21 H 4.611465 3.677354 4.181770 2.263604 2.572365 22 H 4.252437 2.517044 3.694045 2.573521 3.075179 23 H 4.853011 4.654331 5.459509 4.170023 3.667593 24 H 3.479244 4.277177 4.595732 3.670299 2.494381 21 22 23 24 21 H 0.000000 22 H 1.749334 0.000000 23 H 2.261830 2.582422 0.000000 24 H 2.582422 3.067970 1.749334 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711491 1.718311 0.292946 2 6 0 -0.711491 1.718311 -0.292946 3 6 0 -1.739442 0.719172 0.271326 4 6 0 -1.739442 -0.719172 -0.271326 5 6 0 -0.711491 -1.718311 0.292946 6 6 0 0.711491 -1.718311 -0.292946 7 6 0 1.739442 -0.719172 0.271326 8 6 0 1.739442 0.719172 -0.271326 9 1 0 1.664351 0.694306 -1.369263 10 1 0 2.732514 1.138105 -0.056479 11 1 0 2.732514 -1.138105 0.056479 12 1 0 1.664351 -0.694306 1.369263 13 1 0 0.655206 -1.611518 -1.387017 14 1 0 1.124616 -2.721678 -0.119197 15 1 0 -1.124616 -2.721678 0.119197 16 1 0 -0.655206 -1.611518 1.387017 17 1 0 -1.664351 -0.694306 -1.369263 18 1 0 -2.732514 -1.138105 -0.056479 19 1 0 -2.732514 1.138105 0.056479 20 1 0 -1.664351 0.694306 1.369263 21 1 0 -1.124616 2.721678 -0.119197 22 1 0 -0.655206 1.611518 -1.387017 23 1 0 1.124616 2.721678 0.119197 24 1 0 0.655206 1.611518 1.387017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1316511 2.0999431 1.1707445 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.7231388790 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.63D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/418832/Gau-13682.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.707107 -0.000000 -0.000000 0.707107 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (A) (B2) (B3) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B3) (B2) (B3) (B2) (B1) (A) (B1) (A) (B3) (B1) (A) (B2) (A) (B3) (B2) Virtual (A) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B2) (B3) (A) (B1) (B1) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B1) (B2) (B3) (B1) (A) (A) (B2) (B3) (B3) (B2) (B1) (B1) (A) (B3) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (B3) (A) (B1) (B2) (B3) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (B2) (B3) (B1) (A) (A) (B1) (B3) (B2) (B1) (B3) (A) (B2) (A) (B1) (B1) (B3) (B2) (A) (A) (B1) (B2) (B3) (B1) (A) (B2) (B3) (A) (B3) (B2) (B3) (B2) (A) (B1) (A) (B1) (B3) (B2) (B3) (B2) (A) (B1) (B2) (B3) (B1) (B2) (B3) (B1) (A) (B1) (A) (B2) (B3) (A) (B1) (B1) (B2) (B3) 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=84548335. 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) = -314.489663606 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 -0.000451714 -0.000042069 -0.000664376 2 6 -0.000160325 0.000424395 0.000664376 3 6 -0.000885307 0.000200454 0.000260693 4 6 0.000927222 -0.000133354 0.000119942 5 6 0.000312655 -0.000180541 0.000718931 6 6 0.000299384 -0.000201785 -0.000718931 7 6 0.000526541 -0.000774777 -0.000119942 8 6 -0.000568457 0.000707677 -0.000260693 9 1 -0.000092469 0.000283506 0.000348437 10 1 0.000256893 -0.000221449 0.000024871 11 1 -0.000253911 0.000226222 0.000002204 12 1 0.000174432 -0.000152297 0.000395870 13 1 -0.000223051 0.000166164 -0.000325274 14 1 -0.000104266 0.000070676 0.000182232 15 1 -0.000109248 0.000062701 -0.000182232 16 1 -0.000247161 0.000127567 0.000325274 17 1 0.000213375 -0.000089957 -0.000395870 18 1 -0.000314670 0.000128957 -0.000002204 19 1 0.000311688 -0.000133730 -0.000024871 20 1 -0.000295338 -0.000041252 -0.000348437 21 1 0.000070569 -0.000124620 -0.000169012 22 1 0.000314834 -0.000019233 0.000289266 23 1 0.000142945 -0.000008757 0.000169012 24 1 0.000155378 -0.000274497 -0.000289266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927222 RMS 0.000341349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636579 RMS 0.000186112 Search for a local minimum. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.10D-04 DEPred=-1.65D-04 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 7.65D-01 DXNew= 3.7073D+00 2.2951D+00 Trust test= 6.67D-01 RLast= 7.65D-01 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00291 0.00556 0.00569 0.00601 Eigenvalues --- 0.01762 0.01787 0.02881 0.02908 0.02942 Eigenvalues --- 0.04041 0.04113 0.04199 0.04216 0.04492 Eigenvalues --- 0.04654 0.04680 0.05037 0.05292 0.05344 Eigenvalues --- 0.06350 0.06572 0.06660 0.06790 0.09293 Eigenvalues --- 0.09295 0.09304 0.09308 0.09318 0.09329 Eigenvalues --- 0.09412 0.10208 0.12004 0.12903 0.12911 Eigenvalues --- 0.12937 0.12940 0.14638 0.14755 0.19259 Eigenvalues --- 0.21995 0.21995 0.27652 0.27747 0.27967 Eigenvalues --- 0.28663 0.28715 0.28887 0.28910 0.29640 Eigenvalues --- 0.31790 0.31790 0.31790 0.31796 0.31812 Eigenvalues --- 0.31812 0.31812 0.31965 0.32012 0.32012 Eigenvalues --- 0.32012 0.32135 0.32135 0.32135 0.32609 Eigenvalues --- 0.40587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.72246565D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.65898 0.40462 -0.05712 -0.05525 0.04877 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03504443 RMS(Int)= 0.00056229 Iteration 2 RMS(Cart)= 0.00061667 RMS(Int)= 0.00037198 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00037198 ClnCor: largest displacement from symmetrization is 5.53D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90806 0.00064 0.00098 0.00005 0.00133 2.90938 R2 2.91126 -0.00027 -0.00106 -0.00031 -0.00168 2.90958 R3 2.07664 -0.00019 -0.00000 -0.00040 -0.00040 2.07624 R4 2.08004 -0.00008 -0.00010 -0.00007 -0.00018 2.07987 R5 2.91126 -0.00027 -0.00106 -0.00031 -0.00168 2.90958 R6 2.07664 -0.00019 -0.00000 -0.00040 -0.00040 2.07624 R7 2.08004 -0.00008 -0.00010 -0.00007 -0.00018 2.07987 R8 2.90508 0.00063 0.00453 0.00088 0.00572 2.91080 R9 2.07686 -0.00015 -0.00030 -0.00049 -0.00079 2.07607 R10 2.08018 -0.00010 -0.00039 0.00003 -0.00036 2.07982 R11 2.91126 -0.00027 -0.00106 -0.00031 -0.00168 2.90958 R12 2.08018 -0.00010 -0.00039 0.00003 -0.00036 2.07982 R13 2.07686 -0.00015 -0.00030 -0.00049 -0.00079 2.07607 R14 2.90806 0.00064 0.00098 0.00005 0.00133 2.90938 R15 2.07664 -0.00019 -0.00000 -0.00040 -0.00040 2.07624 R16 2.08004 -0.00008 -0.00010 -0.00007 -0.00018 2.07987 R17 2.91126 -0.00027 -0.00106 -0.00031 -0.00168 2.90958 R18 2.08004 -0.00008 -0.00010 -0.00007 -0.00018 2.07987 R19 2.07664 -0.00019 -0.00000 -0.00040 -0.00040 2.07624 R20 2.90508 0.00063 0.00453 0.00088 0.00572 2.91080 R21 2.07686 -0.00015 -0.00030 -0.00049 -0.00079 2.07607 R22 2.08018 -0.00010 -0.00039 0.00003 -0.00036 2.07982 R23 2.08018 -0.00010 -0.00039 0.00003 -0.00036 2.07982 R24 2.07686 -0.00015 -0.00030 -0.00049 -0.00079 2.07607 A1 2.06866 -0.00010 -0.00093 0.00031 0.00020 2.06886 A2 1.86234 0.00006 -0.00106 0.00030 -0.00140 1.86094 A3 1.90831 0.00018 0.00073 -0.00042 0.00047 1.90878 A4 1.85814 0.00007 0.00415 0.00025 0.00444 1.86258 A5 1.91268 -0.00021 -0.00345 -0.00076 -0.00474 1.90794 A6 1.83897 0.00002 0.00098 0.00040 0.00148 1.84045 A7 2.06866 -0.00010 -0.00093 0.00031 0.00020 2.06886 A8 1.86234 0.00006 -0.00106 0.00030 -0.00140 1.86094 A9 1.90831 0.00018 0.00073 -0.00042 0.00047 1.90878 A10 1.85814 0.00007 0.00415 0.00025 0.00444 1.86258 A11 1.91268 -0.00021 -0.00345 -0.00076 -0.00474 1.90794 A12 1.83897 0.00002 0.00098 0.00040 0.00148 1.84045 A13 2.06862 0.00022 -0.00167 0.00012 -0.00076 2.06786 A14 1.85887 0.00008 0.00252 -0.00019 0.00236 1.86122 A15 1.91183 -0.00028 -0.00297 0.00025 -0.00324 1.90859 A16 1.86256 -0.00014 0.00031 -0.00033 -0.00067 1.86189 A17 1.90810 0.00003 0.00205 -0.00043 0.00178 1.90987 A18 1.83924 0.00009 0.00006 0.00066 0.00084 1.84008 A19 2.06862 0.00022 -0.00167 0.00012 -0.00076 2.06786 A20 1.90810 0.00003 0.00205 -0.00043 0.00178 1.90987 A21 1.86256 -0.00014 0.00031 -0.00033 -0.00067 1.86189 A22 1.91183 -0.00028 -0.00297 0.00025 -0.00324 1.90859 A23 1.85887 0.00008 0.00252 -0.00019 0.00236 1.86122 A24 1.83924 0.00009 0.00006 0.00066 0.00084 1.84008 A25 2.06866 -0.00010 -0.00093 0.00031 0.00020 2.06886 A26 1.85814 0.00007 0.00415 0.00025 0.00444 1.86258 A27 1.91268 -0.00021 -0.00345 -0.00076 -0.00474 1.90794 A28 1.86234 0.00006 -0.00106 0.00030 -0.00140 1.86094 A29 1.90831 0.00018 0.00073 -0.00042 0.00047 1.90878 A30 1.83897 0.00002 0.00098 0.00040 0.00148 1.84045 A31 2.06866 -0.00010 -0.00093 0.00031 0.00020 2.06886 A32 1.90831 0.00018 0.00073 -0.00042 0.00047 1.90878 A33 1.86234 0.00006 -0.00106 0.00030 -0.00140 1.86094 A34 1.91268 -0.00021 -0.00345 -0.00076 -0.00474 1.90794 A35 1.85814 0.00007 0.00415 0.00025 0.00444 1.86258 A36 1.83897 0.00002 0.00098 0.00040 0.00148 1.84045 A37 2.06862 0.00022 -0.00167 0.00012 -0.00076 2.06786 A38 1.85887 0.00008 0.00252 -0.00019 0.00236 1.86122 A39 1.91183 -0.00028 -0.00297 0.00025 -0.00324 1.90859 A40 1.86256 -0.00014 0.00031 -0.00033 -0.00067 1.86189 A41 1.90810 0.00003 0.00205 -0.00043 0.00178 1.90987 A42 1.83924 0.00009 0.00006 0.00066 0.00084 1.84008 A43 2.06862 0.00022 -0.00167 0.00012 -0.00076 2.06786 A44 1.91183 -0.00028 -0.00297 0.00025 -0.00324 1.90859 A45 1.85887 0.00008 0.00252 -0.00019 0.00236 1.86122 A46 1.90810 0.00003 0.00205 -0.00043 0.00178 1.90987 A47 1.86256 -0.00014 0.00031 -0.00033 -0.00067 1.86189 A48 1.83924 0.00009 0.00006 0.00066 0.00084 1.84008 D1 1.48092 -0.00008 -0.04849 -0.00111 -0.04982 1.43110 D2 -2.70801 -0.00001 -0.04448 -0.00033 -0.04496 -2.75297 D3 -0.72733 0.00013 -0.04353 0.00009 -0.04373 -0.77106 D4 -2.70801 -0.00001 -0.04448 -0.00033 -0.04496 -2.75297 D5 -0.61375 0.00006 -0.04047 0.00045 -0.04010 -0.65385 D6 1.36693 0.00020 -0.03953 0.00087 -0.03887 1.32805 D7 -0.72733 0.00013 -0.04353 0.00009 -0.04373 -0.77106 D8 1.36693 0.00020 -0.03953 0.00087 -0.03887 1.32805 D9 -2.93558 0.00034 -0.03858 0.00129 -0.03764 -2.97322 D10 -1.44919 0.00017 -0.00011 0.00044 -0.00047 -1.44967 D11 0.75583 0.00014 -0.00137 0.00016 -0.00162 0.75421 D12 2.73672 0.00016 -0.00142 0.00095 -0.00098 2.73574 D13 2.73757 0.00011 -0.00145 -0.00037 -0.00233 2.73524 D14 -1.34059 0.00008 -0.00270 -0.00065 -0.00348 -1.34407 D15 0.64030 0.00009 -0.00275 0.00014 -0.00284 0.63746 D16 0.75697 0.00015 -0.00305 -0.00060 -0.00407 0.75290 D17 2.96199 0.00012 -0.00431 -0.00088 -0.00522 2.95677 D18 -1.34030 0.00013 -0.00436 -0.00009 -0.00458 -1.34488 D19 -1.44919 0.00017 -0.00011 0.00044 -0.00047 -1.44967 D20 2.73672 0.00016 -0.00142 0.00095 -0.00098 2.73574 D21 0.75583 0.00014 -0.00137 0.00016 -0.00162 0.75421 D22 2.73757 0.00011 -0.00145 -0.00037 -0.00233 2.73524 D23 0.64030 0.00009 -0.00275 0.00014 -0.00284 0.63746 D24 -1.34059 0.00008 -0.00270 -0.00065 -0.00348 -1.34407 D25 0.75697 0.00015 -0.00305 -0.00060 -0.00407 0.75290 D26 -1.34030 0.00013 -0.00436 -0.00009 -0.00458 -1.34488 D27 2.96199 0.00012 -0.00431 -0.00088 -0.00522 2.95677 D28 1.41673 -0.00005 0.05156 0.00040 0.05176 1.46849 D29 -0.79008 0.00013 0.05523 0.00036 0.05531 -0.73477 D30 -2.77109 0.00008 0.05401 -0.00004 0.05382 -2.71726 D31 -2.77109 0.00008 0.05401 -0.00004 0.05382 -2.71726 D32 1.30529 0.00026 0.05768 -0.00009 0.05738 1.36267 D33 -0.67572 0.00021 0.05645 -0.00048 0.05589 -0.61983 D34 -0.79008 0.00013 0.05523 0.00036 0.05531 -0.73477 D35 -2.99689 0.00032 0.05890 0.00031 0.05886 -2.93802 D36 1.30529 0.00026 0.05768 -0.00009 0.05738 1.36267 D37 -1.44919 0.00017 -0.00011 0.00044 -0.00047 -1.44967 D38 2.73757 0.00011 -0.00145 -0.00037 -0.00233 2.73524 D39 0.75697 0.00015 -0.00305 -0.00060 -0.00407 0.75290 D40 0.75583 0.00014 -0.00137 0.00016 -0.00162 0.75421 D41 -1.34059 0.00008 -0.00270 -0.00065 -0.00348 -1.34407 D42 2.96199 0.00012 -0.00431 -0.00088 -0.00522 2.95677 D43 2.73672 0.00016 -0.00142 0.00095 -0.00098 2.73574 D44 0.64030 0.00009 -0.00275 0.00014 -0.00284 0.63746 D45 -1.34030 0.00013 -0.00436 -0.00009 -0.00458 -1.34488 D46 1.48092 -0.00008 -0.04849 -0.00111 -0.04982 1.43110 D47 -0.72733 0.00013 -0.04353 0.00009 -0.04373 -0.77106 D48 -2.70801 -0.00001 -0.04448 -0.00033 -0.04496 -2.75297 D49 -2.70801 -0.00001 -0.04448 -0.00033 -0.04496 -2.75297 D50 1.36693 0.00020 -0.03953 0.00087 -0.03887 1.32805 D51 -0.61375 0.00006 -0.04047 0.00045 -0.04010 -0.65385 D52 -0.72733 0.00013 -0.04353 0.00009 -0.04373 -0.77106 D53 -2.93558 0.00034 -0.03858 0.00129 -0.03764 -2.97322 D54 1.36693 0.00020 -0.03953 0.00087 -0.03887 1.32805 D55 -1.44919 0.00017 -0.00011 0.00044 -0.00047 -1.44967 D56 2.73672 0.00016 -0.00142 0.00095 -0.00098 2.73574 D57 0.75583 0.00014 -0.00137 0.00016 -0.00162 0.75421 D58 0.75697 0.00015 -0.00305 -0.00060 -0.00407 0.75290 D59 -1.34030 0.00013 -0.00436 -0.00009 -0.00458 -1.34488 D60 2.96199 0.00012 -0.00431 -0.00088 -0.00522 2.95677 D61 2.73757 0.00011 -0.00145 -0.00037 -0.00233 2.73524 D62 0.64030 0.00009 -0.00275 0.00014 -0.00284 0.63746 D63 -1.34059 0.00008 -0.00270 -0.00065 -0.00348 -1.34407 D64 1.41673 -0.00005 0.05156 0.00040 0.05176 1.46849 D65 -0.79008 0.00013 0.05523 0.00036 0.05531 -0.73477 D66 -2.77109 0.00008 0.05401 -0.00004 0.05382 -2.71726 D67 -2.77109 0.00008 0.05401 -0.00004 0.05382 -2.71726 D68 1.30529 0.00026 0.05768 -0.00009 0.05738 1.36267 D69 -0.67572 0.00021 0.05645 -0.00048 0.05589 -0.61983 D70 -0.79008 0.00013 0.05523 0.00036 0.05531 -0.73477 D71 -2.99689 0.00032 0.05890 0.00031 0.05886 -2.93802 D72 1.30529 0.00026 0.05768 -0.00009 0.05738 1.36267 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.097712 0.001800 NO RMS Displacement 0.035063 0.001200 NO Predicted change in Energy=-4.674270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135267 0.061464 0.007923 2 6 0 0.004095 -0.148520 1.527465 3 6 0 1.271262 -0.046901 2.396136 4 6 0 2.182221 -1.283399 2.513795 5 6 0 3.232754 -1.528575 1.415206 6 6 0 2.791642 -2.234720 0.120182 7 6 0 2.110523 -1.398176 -0.978407 8 6 0 0.599751 -1.121876 -0.860748 9 1 0 0.084342 -2.038059 -0.534767 10 1 0 0.234574 -0.927449 -1.878482 11 1 0 2.259584 -1.938569 -1.923233 12 1 0 2.648673 -0.445588 -1.097877 13 1 0 2.151933 -3.093989 0.372747 14 1 0 3.697838 -2.665923 -0.327050 15 1 0 4.017740 -2.153814 1.862438 16 1 0 3.724365 -0.576794 1.162641 17 1 0 1.562202 -2.184844 2.633265 18 1 0 2.733239 -1.180328 3.458621 19 1 0 0.936362 0.195994 3.413870 20 1 0 1.868541 0.818140 2.070155 21 1 0 -0.691492 0.619832 1.892071 22 1 0 -0.493986 -1.110659 1.721277 23 1 0 -0.860329 0.349553 -0.356683 24 1 0 0.781445 0.931090 -0.185889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539580 0.000000 3 C 2.646845 1.539684 0.000000 4 C 3.504009 2.646703 1.540331 0.000000 5 C 3.755409 3.513032 2.646703 1.539684 0.000000 6 C 3.513032 3.755409 3.504009 2.646845 1.539580 7 C 2.646703 3.504009 3.730663 3.494823 2.646845 8 C 1.539684 2.646845 3.494823 3.730663 3.504009 9 H 2.169125 2.798142 3.736801 3.776816 3.738244 10 H 2.132214 3.501475 4.485805 4.817897 4.494310 11 H 3.498888 4.494310 4.817897 4.485805 3.501475 12 H 2.792330 3.738244 3.776816 3.736801 2.798142 13 H 3.762569 3.823921 3.762237 2.804146 2.169196 14 H 4.499196 4.839451 4.490355 3.504121 2.131975 15 H 4.839451 4.499196 3.502436 2.133311 1.098701 16 H 3.823921 3.762569 2.796428 2.168667 1.100617 17 H 3.738244 2.792330 2.170640 1.100591 2.169125 18 H 4.494310 3.498888 2.133285 1.098608 2.132214 19 H 3.501475 2.132214 1.098608 2.133285 3.498888 20 H 2.798142 2.169125 1.100591 2.170640 2.792330 21 H 2.131975 1.098701 2.133311 3.502436 4.499196 22 H 2.169196 1.100617 2.168667 2.796428 3.762569 23 H 1.098701 2.131975 3.504121 4.490355 4.839451 24 H 1.100617 2.169196 2.804146 3.762237 3.823921 6 7 8 9 10 6 C 0.000000 7 C 1.539684 0.000000 8 C 2.646703 1.540331 0.000000 9 H 2.792330 2.170640 1.100591 0.000000 10 H 3.498888 2.133285 1.098608 1.749741 0.000000 11 H 2.132214 1.098608 2.133285 2.582520 2.263853 12 H 2.169125 1.100591 2.170640 3.070643 2.582520 13 H 1.100617 2.168667 2.796428 2.492690 3.665814 14 H 1.098701 2.133311 3.502436 3.673515 4.174139 15 H 2.131975 3.504121 4.490355 4.607778 5.459927 16 H 2.169196 2.804146 3.762237 4.273904 4.642201 17 H 2.798142 3.736801 3.776816 3.498863 4.868213 18 H 3.501475 4.485805 4.817897 4.868213 5.898470 19 H 4.494310 4.817897 4.485805 4.616131 5.455605 20 H 3.738244 3.776816 3.736801 4.257564 4.616131 21 H 4.839451 4.490355 3.504121 3.681826 4.179563 22 H 3.823921 3.762237 2.804146 2.506844 3.677313 23 H 4.499196 3.502436 2.133311 2.573870 2.268352 24 H 3.762569 2.796428 2.168667 3.069774 2.572569 11 12 13 14 15 11 H 0.000000 12 H 1.749741 0.000000 13 H 2.572569 3.069774 0.000000 14 H 2.268352 2.573870 1.750079 0.000000 15 H 4.179563 3.681826 2.565998 2.271223 0.000000 16 H 3.677313 2.506844 3.071277 2.565998 1.750079 17 H 4.616131 4.257564 2.506844 3.681826 2.573870 18 H 5.455605 4.616131 3.677313 4.179563 2.268352 19 H 5.898470 4.868213 4.642201 5.459927 4.174139 20 H 4.868213 3.498863 4.273904 4.607778 3.673515 21 H 5.459927 4.607778 4.917914 5.914973 5.465424 22 H 4.642201 4.273904 3.571137 4.917914 4.632901 23 H 4.174139 3.673515 4.632901 5.465424 5.914973 24 H 3.665814 2.492690 4.288539 4.632901 4.917914 16 17 18 19 20 16 H 0.000000 17 H 3.069774 0.000000 18 H 2.572569 1.749741 0.000000 19 H 3.665814 2.582520 2.263853 0.000000 20 H 2.492690 3.070643 2.582520 1.749741 0.000000 21 H 4.632901 3.673515 4.174139 2.268352 2.573870 22 H 4.288539 2.492690 3.665814 2.572569 3.069774 23 H 4.917914 4.607778 5.459927 4.179563 3.681826 24 H 3.571137 4.273904 4.642201 3.677313 2.506844 21 22 23 24 21 H 0.000000 22 H 1.750079 0.000000 23 H 2.271223 2.565998 0.000000 24 H 2.565998 3.071277 1.750079 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734726 0.718680 0.275818 2 6 0 -1.734726 -0.718680 -0.275818 3 6 0 -0.713852 -1.723333 0.289086 4 6 0 0.713852 -1.723333 -0.289086 5 6 0 1.734726 -0.718680 0.275818 6 6 0 1.734726 0.718680 -0.275818 7 6 0 0.713852 1.723333 0.289086 8 6 0 -0.713852 1.723333 -0.289086 9 1 0 -0.665586 1.617871 -1.383549 10 1 0 -1.126574 2.725586 -0.109951 11 1 0 1.126574 2.725586 0.109951 12 1 0 0.665586 1.617871 1.383549 13 1 0 1.647416 0.688676 -1.372557 14 1 0 2.731742 1.133275 -0.072808 15 1 0 2.731742 -1.133275 0.072808 16 1 0 1.647416 -0.688676 1.372557 17 1 0 0.665586 -1.617871 -1.383549 18 1 0 1.126574 -2.725586 -0.109951 19 1 0 -1.126574 -2.725586 0.109951 20 1 0 -0.665586 -1.617871 1.383549 21 1 0 -2.731742 -1.133275 -0.072808 22 1 0 -1.647416 -0.688676 -1.372557 23 1 0 -2.731742 1.133275 0.072808 24 1 0 -1.647416 0.688676 1.372557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1236218 2.1068341 1.1704906 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.6933657172 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.63D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/418832/Gau-13682.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.000000 -0.707107 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (A) (B2) (B3) (A) (B1) (B3) (B2) (B1) (A) (B2) (B3) (A) (B1) (B2) (B3) (B1) (A) (B3) (B2) (B3) (B2) (B1) (B1) (A) (A) (B3) (B2) (A) (B1) (A) (B3) (B2) Virtual (A) (B1) (B2) (B3) (A) (B3) (B2) (A) (B1) (B3) (B2) (B1) (B2) (B3) (A) (B1) (B1) (B2) (B3) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (B1) (A) (B2) (B3) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (A) (B2) (A) (B1) (B1) (B3) (B2) (A) (B1) (A) (B2) (B3) (B1) (B2) (A) (B3) (A) (B3) (B2) (B3) (B2) (A) (A) (B1) (B1) (B3) (B2) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B2) (B3) (A) (B1) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) 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=84548335. 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) = -314.489695465 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000070806 0.000058545 0.000094582 2 6 -0.000021556 -0.000089311 -0.000094582 3 6 0.000004937 0.000052246 0.000007398 4 6 -0.000001315 -0.000046449 0.000025485 5 6 -0.000002237 0.000051222 -0.000121483 6 6 -0.000047013 -0.000020457 0.000121483 7 6 0.000041166 0.000021556 -0.000025485 8 6 -0.000044787 -0.000027353 -0.000007398 9 1 0.000056952 -0.000084538 -0.000057959 10 1 0.000012790 0.000031908 0.000041223 11 1 -0.000002602 -0.000015599 0.000051293 12 1 -0.000071011 0.000062033 -0.000069706 13 1 0.000019576 -0.000045477 0.000063567 14 1 -0.000043045 0.000034311 -0.000016587 15 1 -0.000049715 0.000023634 0.000016587 16 1 0.000049455 0.000002355 -0.000063567 17 1 -0.000086894 0.000036606 0.000069706 18 1 0.000012877 0.000009180 -0.000051293 19 1 -0.000023065 -0.000025489 -0.000041223 20 1 0.000100953 -0.000014101 0.000057959 21 1 0.000052940 -0.000018470 0.000012705 22 1 -0.000061638 -0.000021858 -0.000047066 23 1 0.000039819 -0.000039474 -0.000012705 24 1 -0.000007393 0.000064980 0.000047066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121483 RMS 0.000050894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106315 RMS 0.000036365 Search for a local minimum. Step number 9 out of a maximum of 144 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 5 7 8 9 DE= -3.19D-05 DEPred=-4.67D-05 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 3.8599D+00 8.9526D-01 Trust test= 6.82D-01 RLast= 2.98D-01 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00291 0.00535 0.00566 0.00593 Eigenvalues --- 0.01773 0.01777 0.02888 0.02913 0.02972 Eigenvalues --- 0.04063 0.04079 0.04198 0.04231 0.04492 Eigenvalues --- 0.04654 0.04678 0.04982 0.05327 0.05331 Eigenvalues --- 0.06357 0.06582 0.06638 0.06923 0.09284 Eigenvalues --- 0.09286 0.09297 0.09307 0.09313 0.09324 Eigenvalues --- 0.09530 0.10458 0.11911 0.12895 0.12906 Eigenvalues --- 0.12928 0.12937 0.14665 0.14720 0.18997 Eigenvalues --- 0.21996 0.21998 0.27425 0.27720 0.28005 Eigenvalues --- 0.28707 0.28849 0.28887 0.28910 0.29452 Eigenvalues --- 0.31790 0.31790 0.31790 0.31793 0.31812 Eigenvalues --- 0.31812 0.31812 0.31909 0.32012 0.32012 Eigenvalues --- 0.32012 0.32135 0.32135 0.32135 0.32347 Eigenvalues --- 0.41085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.10689140D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94336 0.21492 -0.16031 0.07267 -0.11757 RFO-DIIS coefs: 0.07609 0.05110 -0.08027 Iteration 1 RMS(Cart)= 0.01329494 RMS(Int)= 0.00014947 Iteration 2 RMS(Cart)= 0.00008938 RMS(Int)= 0.00013693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013693 ClnCor: largest displacement from symmetrization is 7.16D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90938 -0.00010 0.00014 -0.00002 -0.00001 2.90938 R2 2.90958 0.00002 -0.00002 0.00015 0.00026 2.90985 R3 2.07624 -0.00004 -0.00027 0.00008 -0.00019 2.07605 R4 2.07987 0.00004 0.00003 0.00005 0.00008 2.07994 R5 2.90958 0.00002 -0.00002 0.00015 0.00026 2.90985 R6 2.07624 -0.00004 -0.00027 0.00008 -0.00019 2.07605 R7 2.07987 0.00004 0.00003 0.00005 0.00008 2.07994 R8 2.91080 -0.00011 -0.00166 0.00037 -0.00141 2.90939 R9 2.07607 -0.00004 -0.00008 0.00007 -0.00001 2.07605 R10 2.07982 0.00003 0.00018 -0.00003 0.00014 2.07996 R11 2.90958 0.00002 -0.00002 0.00015 0.00026 2.90985 R12 2.07982 0.00003 0.00018 -0.00003 0.00014 2.07996 R13 2.07607 -0.00004 -0.00008 0.00007 -0.00001 2.07605 R14 2.90938 -0.00010 0.00014 -0.00002 -0.00001 2.90938 R15 2.07624 -0.00004 -0.00027 0.00008 -0.00019 2.07605 R16 2.07987 0.00004 0.00003 0.00005 0.00008 2.07994 R17 2.90958 0.00002 -0.00002 0.00015 0.00026 2.90985 R18 2.07987 0.00004 0.00003 0.00005 0.00008 2.07994 R19 2.07624 -0.00004 -0.00027 0.00008 -0.00019 2.07605 R20 2.91080 -0.00011 -0.00166 0.00037 -0.00141 2.90939 R21 2.07607 -0.00004 -0.00008 0.00007 -0.00001 2.07605 R22 2.07982 0.00003 0.00018 -0.00003 0.00014 2.07996 R23 2.07982 0.00003 0.00018 -0.00003 0.00014 2.07996 R24 2.07607 -0.00004 -0.00008 0.00007 -0.00001 2.07605 A1 2.06886 -0.00000 -0.00013 0.00005 -0.00031 2.06855 A2 1.86094 0.00000 0.00034 -0.00008 0.00050 1.86144 A3 1.90878 -0.00002 0.00010 0.00006 0.00005 1.90884 A4 1.86258 -0.00003 -0.00144 0.00007 -0.00142 1.86116 A5 1.90794 0.00005 0.00118 -0.00007 0.00128 1.90923 A6 1.84045 0.00000 -0.00012 -0.00003 -0.00018 1.84026 A7 2.06886 -0.00000 -0.00013 0.00005 -0.00031 2.06855 A8 1.86094 0.00000 0.00034 -0.00008 0.00050 1.86144 A9 1.90878 -0.00002 0.00010 0.00006 0.00005 1.90884 A10 1.86258 -0.00003 -0.00144 0.00007 -0.00142 1.86116 A11 1.90794 0.00005 0.00118 -0.00007 0.00128 1.90923 A12 1.84045 0.00000 -0.00012 -0.00003 -0.00018 1.84026 A13 2.06786 -0.00003 0.00084 -0.00001 0.00060 2.06846 A14 1.86122 0.00001 -0.00027 0.00011 -0.00022 1.86101 A15 1.90859 0.00007 0.00028 0.00021 0.00069 1.90928 A16 1.86189 -0.00000 -0.00051 -0.00005 -0.00034 1.86155 A17 1.90987 -0.00004 -0.00050 -0.00033 -0.00093 1.90895 A18 1.84008 -0.00000 0.00008 0.00009 0.00014 1.84022 A19 2.06786 -0.00003 0.00084 -0.00001 0.00060 2.06846 A20 1.90987 -0.00004 -0.00050 -0.00033 -0.00093 1.90895 A21 1.86189 -0.00000 -0.00051 -0.00005 -0.00034 1.86155 A22 1.90859 0.00007 0.00028 0.00021 0.00069 1.90928 A23 1.86122 0.00001 -0.00027 0.00011 -0.00022 1.86101 A24 1.84008 -0.00000 0.00008 0.00009 0.00014 1.84022 A25 2.06886 -0.00000 -0.00013 0.00005 -0.00031 2.06855 A26 1.86258 -0.00003 -0.00144 0.00007 -0.00142 1.86116 A27 1.90794 0.00005 0.00118 -0.00007 0.00128 1.90923 A28 1.86094 0.00000 0.00034 -0.00008 0.00050 1.86144 A29 1.90878 -0.00002 0.00010 0.00006 0.00005 1.90884 A30 1.84045 0.00000 -0.00012 -0.00003 -0.00018 1.84026 A31 2.06886 -0.00000 -0.00013 0.00005 -0.00031 2.06855 A32 1.90878 -0.00002 0.00010 0.00006 0.00005 1.90884 A33 1.86094 0.00000 0.00034 -0.00008 0.00050 1.86144 A34 1.90794 0.00005 0.00118 -0.00007 0.00128 1.90923 A35 1.86258 -0.00003 -0.00144 0.00007 -0.00142 1.86116 A36 1.84045 0.00000 -0.00012 -0.00003 -0.00018 1.84026 A37 2.06786 -0.00003 0.00084 -0.00001 0.00060 2.06846 A38 1.86122 0.00001 -0.00027 0.00011 -0.00022 1.86101 A39 1.90859 0.00007 0.00028 0.00021 0.00069 1.90928 A40 1.86189 -0.00000 -0.00051 -0.00005 -0.00034 1.86155 A41 1.90987 -0.00004 -0.00050 -0.00033 -0.00093 1.90895 A42 1.84008 -0.00000 0.00008 0.00009 0.00014 1.84022 A43 2.06786 -0.00003 0.00084 -0.00001 0.00060 2.06846 A44 1.90859 0.00007 0.00028 0.00021 0.00069 1.90928 A45 1.86122 0.00001 -0.00027 0.00011 -0.00022 1.86101 A46 1.90987 -0.00004 -0.00050 -0.00033 -0.00093 1.90895 A47 1.86189 -0.00000 -0.00051 -0.00005 -0.00034 1.86155 A48 1.84008 -0.00000 0.00008 0.00009 0.00014 1.84022 D1 1.43110 0.00004 0.01891 -0.00002 0.01903 1.45013 D2 -2.75297 0.00001 0.01723 0.00003 0.01736 -2.73561 D3 -0.77106 -0.00001 0.01732 -0.00002 0.01743 -0.75364 D4 -2.75297 0.00001 0.01723 0.00003 0.01736 -2.73561 D5 -0.65385 -0.00003 0.01555 0.00009 0.01568 -0.63817 D6 1.32805 -0.00004 0.01564 0.00004 0.01575 1.34381 D7 -0.77106 -0.00001 0.01732 -0.00002 0.01743 -0.75364 D8 1.32805 -0.00004 0.01564 0.00004 0.01575 1.34381 D9 -2.97322 -0.00005 0.01572 -0.00002 0.01582 -2.95740 D10 -1.44967 -0.00003 -0.00026 0.00005 0.00008 -1.44959 D11 0.75421 -0.00005 -0.00002 -0.00023 -0.00008 0.75413 D12 2.73574 -0.00002 0.00009 0.00003 0.00030 2.73604 D13 2.73524 -0.00001 0.00050 0.00007 0.00076 2.73601 D14 -1.34407 -0.00003 0.00074 -0.00020 0.00061 -1.34346 D15 0.63746 0.00000 0.00085 0.00006 0.00099 0.63845 D16 0.75290 -0.00002 0.00082 0.00011 0.00109 0.75399 D17 2.95677 -0.00004 0.00106 -0.00017 0.00093 2.95771 D18 -1.34488 -0.00001 0.00116 0.00010 0.00132 -1.34356 D19 -1.44967 -0.00003 -0.00026 0.00005 0.00008 -1.44959 D20 2.73574 -0.00002 0.00009 0.00003 0.00030 2.73604 D21 0.75421 -0.00005 -0.00002 -0.00023 -0.00008 0.75413 D22 2.73524 -0.00001 0.00050 0.00007 0.00076 2.73601 D23 0.63746 0.00000 0.00085 0.00006 0.00099 0.63845 D24 -1.34407 -0.00003 0.00074 -0.00020 0.00061 -1.34346 D25 0.75290 -0.00002 0.00082 0.00011 0.00109 0.75399 D26 -1.34488 -0.00001 0.00116 0.00010 0.00132 -1.34356 D27 2.95677 -0.00004 0.00106 -0.00017 0.00093 2.95771 D28 1.46849 -0.00000 -0.01961 -0.00007 -0.01955 1.44894 D29 -0.73477 -0.00004 -0.02025 -0.00005 -0.02017 -0.75494 D30 -2.71726 -0.00002 -0.01982 0.00003 -0.01971 -2.73697 D31 -2.71726 -0.00002 -0.01982 0.00003 -0.01971 -2.73697 D32 1.36267 -0.00005 -0.02046 0.00004 -0.02033 1.34234 D33 -0.61983 -0.00003 -0.02003 0.00012 -0.01987 -0.63970 D34 -0.73477 -0.00004 -0.02025 -0.00005 -0.02017 -0.75494 D35 -2.93802 -0.00008 -0.02088 -0.00003 -0.02079 -2.95881 D36 1.36267 -0.00005 -0.02046 0.00004 -0.02033 1.34234 D37 -1.44967 -0.00003 -0.00026 0.00005 0.00008 -1.44959 D38 2.73524 -0.00001 0.00050 0.00007 0.00076 2.73601 D39 0.75290 -0.00002 0.00082 0.00011 0.00109 0.75399 D40 0.75421 -0.00005 -0.00002 -0.00023 -0.00008 0.75413 D41 -1.34407 -0.00003 0.00074 -0.00020 0.00061 -1.34346 D42 2.95677 -0.00004 0.00106 -0.00017 0.00093 2.95771 D43 2.73574 -0.00002 0.00009 0.00003 0.00030 2.73604 D44 0.63746 0.00000 0.00085 0.00006 0.00099 0.63845 D45 -1.34488 -0.00001 0.00116 0.00010 0.00132 -1.34356 D46 1.43110 0.00004 0.01891 -0.00002 0.01903 1.45013 D47 -0.77106 -0.00001 0.01732 -0.00002 0.01743 -0.75364 D48 -2.75297 0.00001 0.01723 0.00003 0.01736 -2.73561 D49 -2.75297 0.00001 0.01723 0.00003 0.01736 -2.73561 D50 1.32805 -0.00004 0.01564 0.00004 0.01575 1.34381 D51 -0.65385 -0.00003 0.01555 0.00009 0.01568 -0.63817 D52 -0.77106 -0.00001 0.01732 -0.00002 0.01743 -0.75364 D53 -2.97322 -0.00005 0.01572 -0.00002 0.01582 -2.95740 D54 1.32805 -0.00004 0.01564 0.00004 0.01575 1.34381 D55 -1.44967 -0.00003 -0.00026 0.00005 0.00008 -1.44959 D56 2.73574 -0.00002 0.00009 0.00003 0.00030 2.73604 D57 0.75421 -0.00005 -0.00002 -0.00023 -0.00008 0.75413 D58 0.75290 -0.00002 0.00082 0.00011 0.00109 0.75399 D59 -1.34488 -0.00001 0.00116 0.00010 0.00132 -1.34356 D60 2.95677 -0.00004 0.00106 -0.00017 0.00093 2.95771 D61 2.73524 -0.00001 0.00050 0.00007 0.00076 2.73601 D62 0.63746 0.00000 0.00085 0.00006 0.00099 0.63845 D63 -1.34407 -0.00003 0.00074 -0.00020 0.00061 -1.34346 D64 1.46849 -0.00000 -0.01961 -0.00007 -0.01955 1.44894 D65 -0.73477 -0.00004 -0.02025 -0.00005 -0.02017 -0.75494 D66 -2.71726 -0.00002 -0.01982 0.00003 -0.01971 -2.73697 D67 -2.71726 -0.00002 -0.01982 0.00003 -0.01971 -2.73697 D68 1.36267 -0.00005 -0.02046 0.00004 -0.02033 1.34234 D69 -0.61983 -0.00003 -0.02003 0.00012 -0.01987 -0.63970 D70 -0.73477 -0.00004 -0.02025 -0.00005 -0.02017 -0.75494 D71 -2.93802 -0.00008 -0.02088 -0.00003 -0.02079 -2.95881 D72 1.36267 -0.00005 -0.02046 0.00004 -0.02033 1.34234 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.036496 0.001800 NO RMS Displacement 0.013293 0.001200 NO Predicted change in Energy=-3.714690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144041 0.064395 0.009121 2 6 0 0.005310 -0.157690 1.526267 3 6 0 1.266358 -0.050334 2.403358 4 6 0 2.188408 -1.277912 2.518224 5 6 0 3.230973 -1.520311 1.411264 6 6 0 2.783434 -2.236745 0.124124 7 6 0 2.108306 -1.406142 -0.982836 8 6 0 0.600685 -1.115963 -0.867970 9 1 0 0.075847 -2.030452 -0.552178 10 1 0 0.241369 -0.909106 -1.885331 11 1 0 2.252183 -1.957881 -1.921881 12 1 0 2.653578 -0.458942 -1.113069 13 1 0 2.138359 -3.089157 0.386267 14 1 0 3.685770 -2.678616 -0.320241 15 1 0 4.023854 -2.137401 1.855629 16 1 0 3.714068 -0.566714 1.149121 17 1 0 1.576354 -2.183395 2.648457 18 1 0 2.747348 -1.165206 3.457269 19 1 0 0.922857 0.181842 3.420719 20 1 0 1.857979 0.822438 2.087566 21 1 0 -0.698290 0.602324 1.892664 22 1 0 -0.486408 -1.125090 1.710110 23 1 0 -0.847576 0.363342 -0.357276 24 1 0 0.797739 0.930610 -0.174722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539577 0.000000 3 C 2.646721 1.539824 0.000000 4 C 3.503829 2.646657 1.539584 0.000000 5 C 3.742519 3.503550 2.646657 1.539824 0.000000 6 C 3.503550 3.742519 3.503829 2.646721 1.539577 7 C 2.646657 3.503829 3.743448 3.504323 2.646721 8 C 1.539824 2.646721 3.504323 3.743448 3.503829 9 H 2.169814 2.798597 3.751451 3.802183 3.751022 10 H 2.132165 3.501336 4.492322 4.828900 4.492087 11 H 3.501804 4.492087 4.828900 4.492322 3.501336 12 H 2.798387 3.751022 3.802183 3.751451 2.798597 13 H 3.750257 3.800394 3.750132 2.797919 2.169263 14 H 4.491818 4.828089 4.492150 3.501564 2.132281 15 H 4.828089 4.491818 3.501377 2.132279 1.098600 16 H 3.800394 3.750257 2.798400 2.169766 1.100658 17 H 3.751022 2.798387 2.169359 1.100668 2.169814 18 H 4.492087 3.501804 2.132369 1.098600 2.132165 19 H 3.501336 2.132165 1.098600 2.132369 3.501804 20 H 2.798597 2.169814 1.100668 2.169359 2.798387 21 H 2.132281 1.098600 2.132279 3.501377 4.491818 22 H 2.169263 1.100658 2.169766 2.798400 3.750257 23 H 1.098600 2.132281 3.501564 4.492150 4.828089 24 H 1.100658 2.169263 2.797919 3.750132 3.800394 6 7 8 9 10 6 C 0.000000 7 C 1.539824 0.000000 8 C 2.646657 1.539584 0.000000 9 H 2.798387 2.169359 1.100668 0.000000 10 H 3.501804 2.132369 1.098600 1.749889 0.000000 11 H 2.132165 1.098600 2.132369 2.572507 2.268180 12 H 2.169814 1.100668 2.169359 3.070658 2.572507 13 H 1.100658 2.169766 2.798400 2.501098 3.675779 14 H 1.098600 2.132279 3.501377 3.674977 4.176670 15 H 2.132281 3.501564 4.492150 4.625552 5.459917 16 H 2.169263 2.797919 3.750132 4.274764 4.624368 17 H 2.798597 3.751451 3.802183 3.538217 4.895021 18 H 3.501336 4.492322 4.828900 4.895021 5.906682 19 H 4.492087 4.828900 4.492322 4.625536 5.459741 20 H 3.751022 3.802183 3.751451 4.275889 4.625536 21 H 4.828089 4.492150 3.501564 3.675330 4.176198 22 H 3.800394 3.750132 2.797919 2.500752 3.674712 23 H 4.491818 3.501377 2.132279 2.573120 2.267130 24 H 3.750257 2.798400 2.169766 3.071073 2.572991 11 12 13 14 15 11 H 0.000000 12 H 1.749889 0.000000 13 H 2.572991 3.071073 0.000000 14 H 2.267130 2.573120 1.749908 0.000000 15 H 4.176198 3.675330 2.572928 2.267516 0.000000 16 H 3.674712 2.500752 3.070428 2.572928 1.749908 17 H 4.625536 4.275889 2.500752 3.675330 2.573120 18 H 5.459741 4.625536 3.674712 4.176198 2.267130 19 H 5.906682 4.895021 4.624368 5.459917 4.176670 20 H 4.895021 3.538217 4.274764 4.625552 3.674977 21 H 5.459917 4.625552 4.893142 5.906056 5.459497 22 H 4.624368 4.274764 3.535466 4.893142 4.624761 23 H 4.176670 3.674977 4.624761 5.459497 5.906056 24 H 3.675779 2.501098 4.274400 4.624761 4.893142 16 17 18 19 20 16 H 0.000000 17 H 3.071073 0.000000 18 H 2.572991 1.749889 0.000000 19 H 3.675779 2.572507 2.268180 0.000000 20 H 2.501098 3.070658 2.572507 1.749889 0.000000 21 H 4.624761 3.674977 4.176670 2.267130 2.573120 22 H 4.274400 2.501098 3.675779 2.572991 3.071073 23 H 4.893142 4.625552 5.459917 4.176198 3.675330 24 H 3.535466 4.274764 4.624368 3.674712 2.500752 21 22 23 24 21 H 0.000000 22 H 1.749908 0.000000 23 H 2.267516 2.572928 0.000000 24 H 2.572928 3.070428 1.749908 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716055 1.728837 0.282559 2 6 0 -0.716055 1.728837 -0.282559 3 6 0 -1.729283 0.716192 0.282222 4 6 0 -1.729283 -0.716192 -0.282222 5 6 0 -0.716055 -1.728837 0.282559 6 6 0 0.716055 -1.728837 -0.282559 7 6 0 1.729283 -0.716192 0.282222 8 6 0 1.729283 0.716192 -0.282222 9 1 0 1.634521 0.676821 -1.378096 10 1 0 2.728393 1.130529 -0.089801 11 1 0 2.728393 -1.130529 0.089801 12 1 0 1.634521 -0.676821 1.378096 13 1 0 0.676069 -1.633343 -1.378337 14 1 0 1.130101 -2.728231 -0.090993 15 1 0 -1.130101 -2.728231 0.090993 16 1 0 -0.676069 -1.633343 1.378337 17 1 0 -1.634521 -0.676821 -1.378096 18 1 0 -2.728393 -1.130529 -0.089801 19 1 0 -2.728393 1.130529 0.089801 20 1 0 -1.634521 0.676821 1.378096 21 1 0 -1.130101 2.728231 -0.090993 22 1 0 -0.676069 1.633343 -1.378337 23 1 0 1.130101 2.728231 0.090993 24 1 0 0.676069 1.633343 1.378337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1155956 2.1149247 1.1704853 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.6994364729 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.64D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/418832/Gau-13682.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.707107 -0.000000 -0.000000 0.707107 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B3) (B2) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (A) (A) (B3) (B2) Virtual (A) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B2) (B3) (B1) (A) (B1) (B3) (B2) (B1) (B1) (A) (B2) (B3) (A) (B1) (B2) (B3) (B1) (A) (A) (B2) (B3) (B3) (B2) (B1) (B1) (A) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (B2) (B3) (A) (B1) (A) (B1) (B3) (B2) (B1) (B3) (A) (B2) (B1) (A) (B1) (B3) (B2) (A) (A) (B1) (B2) (B3) (B1) (A) (B2) (B3) (A) (B3) (B2) (B3) (B2) (A) (B1) (A) (B1) (B2) (B3) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B2) (B3) (B1) (A) (B1) (A) (B2) (B3) (A) (B1) (B1) (B2) (B3) 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=84548335. 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) = -314.489700079 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.000010709 -0.000001583 -0.000051178 2 6 0.000006119 -0.000008930 0.000051178 3 6 -0.000059832 0.000024203 -0.000003581 4 6 0.000058586 -0.000026198 -0.000007736 5 6 0.000004495 0.000025922 0.000045213 6 6 -0.000021324 -0.000015410 -0.000045213 7 6 0.000049240 -0.000041158 0.000007736 8 6 -0.000047994 0.000043153 0.000003581 9 1 -0.000005379 0.000026714 0.000021151 10 1 0.000018686 -0.000020282 -0.000020923 11 1 -0.000023424 0.000012698 -0.000022100 12 1 0.000010714 -0.000018174 0.000027292 13 1 -0.000013114 0.000007554 -0.000031247 14 1 0.000007342 -0.000006388 0.000007041 15 1 0.000008961 -0.000003796 -0.000007041 16 1 -0.000012540 0.000008472 0.000031247 17 1 0.000021032 -0.000001656 -0.000027292 18 1 -0.000021685 0.000015481 0.000022100 19 1 0.000026423 -0.000007896 0.000020923 20 1 -0.000026366 -0.000006883 -0.000021151 21 1 -0.000010380 0.000001523 -0.000005849 22 1 0.000019161 0.000002127 0.000028875 23 1 -0.000005922 0.000008660 0.000005849 24 1 0.000006493 -0.000018152 -0.000028875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059832 RMS 0.000024327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069840 RMS 0.000015223 Search for a local minimum. Step number 10 out of a maximum of 144 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 5 7 8 9 10 DE= -4.61D-06 DEPred=-3.71D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 3.8599D+00 3.3452D-01 Trust test= 1.24D+00 RLast= 1.12D-01 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00291 0.00535 0.00562 0.00596 Eigenvalues --- 0.01769 0.01780 0.02885 0.02913 0.02976 Eigenvalues --- 0.04063 0.04083 0.04206 0.04220 0.04477 Eigenvalues --- 0.04654 0.04679 0.04893 0.05317 0.05335 Eigenvalues --- 0.06157 0.06608 0.06613 0.06909 0.09289 Eigenvalues --- 0.09291 0.09300 0.09304 0.09314 0.09323 Eigenvalues --- 0.09339 0.10411 0.11880 0.12899 0.12906 Eigenvalues --- 0.12932 0.12936 0.14689 0.14697 0.18902 Eigenvalues --- 0.21997 0.21998 0.27050 0.27730 0.27991 Eigenvalues --- 0.28710 0.28826 0.28887 0.28910 0.29379 Eigenvalues --- 0.31789 0.31790 0.31790 0.31790 0.31812 Eigenvalues --- 0.31812 0.31812 0.31965 0.32012 0.32012 Eigenvalues --- 0.32012 0.32135 0.32135 0.32135 0.32353 Eigenvalues --- 0.39814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.35065564D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.21971 -0.18708 -0.05923 0.03064 0.00262 RFO-DIIS coefs: -0.01270 0.00604 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00142190 RMS(Int)= 0.00003151 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00003150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003150 ClnCor: largest displacement from symmetrization is 3.07D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90938 0.00007 0.00019 0.00005 0.00026 2.90964 R2 2.90985 -0.00002 -0.00010 -0.00003 -0.00015 2.90970 R3 2.07605 0.00001 -0.00004 0.00005 0.00001 2.07606 R4 2.07994 -0.00001 -0.00001 -0.00001 -0.00002 2.07992 R5 2.90985 -0.00002 -0.00010 -0.00003 -0.00015 2.90970 R6 2.07605 0.00001 -0.00004 0.00005 0.00001 2.07606 R7 2.07994 -0.00001 -0.00001 -0.00001 -0.00002 2.07992 R8 2.90939 0.00003 0.00030 0.00002 0.00035 2.90974 R9 2.07605 0.00001 -0.00004 0.00003 -0.00000 2.07605 R10 2.07996 -0.00001 -0.00002 -0.00002 -0.00004 2.07992 R11 2.90985 -0.00002 -0.00010 -0.00003 -0.00015 2.90970 R12 2.07996 -0.00001 -0.00002 -0.00002 -0.00004 2.07992 R13 2.07605 0.00001 -0.00004 0.00003 -0.00000 2.07605 R14 2.90938 0.00007 0.00019 0.00005 0.00026 2.90964 R15 2.07605 0.00001 -0.00004 0.00005 0.00001 2.07606 R16 2.07994 -0.00001 -0.00001 -0.00001 -0.00002 2.07992 R17 2.90985 -0.00002 -0.00010 -0.00003 -0.00015 2.90970 R18 2.07994 -0.00001 -0.00001 -0.00001 -0.00002 2.07992 R19 2.07605 0.00001 -0.00004 0.00005 0.00001 2.07606 R20 2.90939 0.00003 0.00030 0.00002 0.00035 2.90974 R21 2.07605 0.00001 -0.00004 0.00003 -0.00000 2.07605 R22 2.07996 -0.00001 -0.00002 -0.00002 -0.00004 2.07992 R23 2.07996 -0.00001 -0.00002 -0.00002 -0.00004 2.07992 R24 2.07605 0.00001 -0.00004 0.00003 -0.00000 2.07605 A1 2.06855 -0.00001 -0.00021 0.00005 -0.00010 2.06845 A2 1.86144 0.00000 -0.00001 -0.00001 -0.00007 1.86137 A3 1.90884 0.00002 0.00012 0.00003 0.00016 1.90899 A4 1.86116 0.00000 0.00025 0.00000 0.00026 1.86142 A5 1.90923 -0.00001 -0.00019 -0.00003 -0.00027 1.90895 A6 1.84026 -0.00000 0.00009 -0.00005 0.00005 1.84032 A7 2.06855 -0.00001 -0.00021 0.00005 -0.00010 2.06845 A8 1.86144 0.00000 -0.00001 -0.00001 -0.00007 1.86137 A9 1.90884 0.00002 0.00012 0.00003 0.00016 1.90899 A10 1.86116 0.00000 0.00025 0.00000 0.00026 1.86142 A11 1.90923 -0.00001 -0.00019 -0.00003 -0.00027 1.90895 A12 1.84026 -0.00000 0.00009 -0.00005 0.00005 1.84032 A13 2.06846 0.00001 -0.00002 -0.00009 -0.00004 2.06843 A14 1.86101 0.00001 0.00032 0.00003 0.00036 1.86137 A15 1.90928 -0.00002 -0.00032 0.00006 -0.00030 1.90898 A16 1.86155 -0.00002 -0.00008 -0.00003 -0.00016 1.86139 A17 1.90895 0.00000 0.00007 0.00001 0.00010 1.90905 A18 1.84022 0.00000 0.00004 0.00001 0.00006 1.84029 A19 2.06846 0.00001 -0.00002 -0.00009 -0.00004 2.06843 A20 1.90895 0.00000 0.00007 0.00001 0.00010 1.90905 A21 1.86155 -0.00002 -0.00008 -0.00003 -0.00016 1.86139 A22 1.90928 -0.00002 -0.00032 0.00006 -0.00030 1.90898 A23 1.86101 0.00001 0.00032 0.00003 0.00036 1.86137 A24 1.84022 0.00000 0.00004 0.00001 0.00006 1.84029 A25 2.06855 -0.00001 -0.00021 0.00005 -0.00010 2.06845 A26 1.86116 0.00000 0.00025 0.00000 0.00026 1.86142 A27 1.90923 -0.00001 -0.00019 -0.00003 -0.00027 1.90895 A28 1.86144 0.00000 -0.00001 -0.00001 -0.00007 1.86137 A29 1.90884 0.00002 0.00012 0.00003 0.00016 1.90899 A30 1.84026 -0.00000 0.00009 -0.00005 0.00005 1.84032 A31 2.06855 -0.00001 -0.00021 0.00005 -0.00010 2.06845 A32 1.90884 0.00002 0.00012 0.00003 0.00016 1.90899 A33 1.86144 0.00000 -0.00001 -0.00001 -0.00007 1.86137 A34 1.90923 -0.00001 -0.00019 -0.00003 -0.00027 1.90895 A35 1.86116 0.00000 0.00025 0.00000 0.00026 1.86142 A36 1.84026 -0.00000 0.00009 -0.00005 0.00005 1.84032 A37 2.06846 0.00001 -0.00002 -0.00009 -0.00004 2.06843 A38 1.86101 0.00001 0.00032 0.00003 0.00036 1.86137 A39 1.90928 -0.00002 -0.00032 0.00006 -0.00030 1.90898 A40 1.86155 -0.00002 -0.00008 -0.00003 -0.00016 1.86139 A41 1.90895 0.00000 0.00007 0.00001 0.00010 1.90905 A42 1.84022 0.00000 0.00004 0.00001 0.00006 1.84029 A43 2.06846 0.00001 -0.00002 -0.00009 -0.00004 2.06843 A44 1.90928 -0.00002 -0.00032 0.00006 -0.00030 1.90898 A45 1.86101 0.00001 0.00032 0.00003 0.00036 1.86137 A46 1.90895 0.00000 0.00007 0.00001 0.00010 1.90905 A47 1.86155 -0.00002 -0.00008 -0.00003 -0.00016 1.86139 A48 1.84022 0.00000 0.00004 0.00001 0.00006 1.84029 D1 1.45013 0.00000 -0.00183 0.00002 -0.00183 1.44830 D2 -2.73561 0.00001 -0.00165 0.00005 -0.00161 -2.73722 D3 -0.75364 0.00001 -0.00149 -0.00000 -0.00151 -0.75515 D4 -2.73561 0.00001 -0.00165 0.00005 -0.00161 -2.73722 D5 -0.63817 0.00001 -0.00146 0.00008 -0.00139 -0.63956 D6 1.34381 0.00001 -0.00130 0.00003 -0.00129 1.34251 D7 -0.75364 0.00001 -0.00149 -0.00000 -0.00151 -0.75515 D8 1.34381 0.00001 -0.00130 0.00003 -0.00129 1.34251 D9 -2.95740 0.00002 -0.00114 -0.00002 -0.00119 -2.95859 D10 -1.44959 0.00001 0.00000 -0.00003 -0.00010 -1.44969 D11 0.75413 0.00001 -0.00020 -0.00003 -0.00027 0.75386 D12 2.73604 0.00001 -0.00014 0.00003 -0.00015 2.73589 D13 2.73601 0.00001 -0.00005 -0.00006 -0.00015 2.73586 D14 -1.34346 0.00001 -0.00025 -0.00005 -0.00032 -1.34378 D15 0.63845 0.00001 -0.00019 0.00001 -0.00020 0.63825 D16 0.75399 0.00001 -0.00019 0.00001 -0.00021 0.75378 D17 2.95771 0.00001 -0.00040 0.00002 -0.00038 2.95733 D18 -1.34356 0.00002 -0.00033 0.00008 -0.00027 -1.34383 D19 -1.44959 0.00001 0.00000 -0.00003 -0.00010 -1.44969 D20 2.73604 0.00001 -0.00014 0.00003 -0.00015 2.73589 D21 0.75413 0.00001 -0.00020 -0.00003 -0.00027 0.75386 D22 2.73601 0.00001 -0.00005 -0.00006 -0.00015 2.73586 D23 0.63845 0.00001 -0.00019 0.00001 -0.00020 0.63825 D24 -1.34346 0.00001 -0.00025 -0.00005 -0.00032 -1.34378 D25 0.75399 0.00001 -0.00019 0.00001 -0.00021 0.75378 D26 -1.34356 0.00002 -0.00033 0.00008 -0.00027 -1.34383 D27 2.95771 0.00001 -0.00040 0.00002 -0.00038 2.95733 D28 1.44894 -0.00000 0.00210 0.00006 0.00214 1.45108 D29 -0.75494 0.00001 0.00249 0.00003 0.00250 -0.75244 D30 -2.73697 0.00001 0.00244 0.00003 0.00246 -2.73451 D31 -2.73697 0.00001 0.00244 0.00003 0.00246 -2.73451 D32 1.34234 0.00002 0.00284 0.00000 0.00282 1.34516 D33 -0.63970 0.00002 0.00279 -0.00001 0.00278 -0.63692 D34 -0.75494 0.00001 0.00249 0.00003 0.00250 -0.75244 D35 -2.95881 0.00002 0.00288 0.00001 0.00286 -2.95595 D36 1.34234 0.00002 0.00284 0.00000 0.00282 1.34516 D37 -1.44959 0.00001 0.00000 -0.00003 -0.00010 -1.44969 D38 2.73601 0.00001 -0.00005 -0.00006 -0.00015 2.73586 D39 0.75399 0.00001 -0.00019 0.00001 -0.00021 0.75378 D40 0.75413 0.00001 -0.00020 -0.00003 -0.00027 0.75386 D41 -1.34346 0.00001 -0.00025 -0.00005 -0.00032 -1.34378 D42 2.95771 0.00001 -0.00040 0.00002 -0.00038 2.95733 D43 2.73604 0.00001 -0.00014 0.00003 -0.00015 2.73589 D44 0.63845 0.00001 -0.00019 0.00001 -0.00020 0.63825 D45 -1.34356 0.00002 -0.00033 0.00008 -0.00027 -1.34383 D46 1.45013 0.00000 -0.00183 0.00002 -0.00183 1.44830 D47 -0.75364 0.00001 -0.00149 -0.00000 -0.00151 -0.75515 D48 -2.73561 0.00001 -0.00165 0.00005 -0.00161 -2.73722 D49 -2.73561 0.00001 -0.00165 0.00005 -0.00161 -2.73722 D50 1.34381 0.00001 -0.00130 0.00003 -0.00129 1.34251 D51 -0.63817 0.00001 -0.00146 0.00008 -0.00139 -0.63956 D52 -0.75364 0.00001 -0.00149 -0.00000 -0.00151 -0.75515 D53 -2.95740 0.00002 -0.00114 -0.00002 -0.00119 -2.95859 D54 1.34381 0.00001 -0.00130 0.00003 -0.00129 1.34251 D55 -1.44959 0.00001 0.00000 -0.00003 -0.00010 -1.44969 D56 2.73604 0.00001 -0.00014 0.00003 -0.00015 2.73589 D57 0.75413 0.00001 -0.00020 -0.00003 -0.00027 0.75386 D58 0.75399 0.00001 -0.00019 0.00001 -0.00021 0.75378 D59 -1.34356 0.00002 -0.00033 0.00008 -0.00027 -1.34383 D60 2.95771 0.00001 -0.00040 0.00002 -0.00038 2.95733 D61 2.73601 0.00001 -0.00005 -0.00006 -0.00015 2.73586 D62 0.63845 0.00001 -0.00019 0.00001 -0.00020 0.63825 D63 -1.34346 0.00001 -0.00025 -0.00005 -0.00032 -1.34378 D64 1.44894 -0.00000 0.00210 0.00006 0.00214 1.45108 D65 -0.75494 0.00001 0.00249 0.00003 0.00250 -0.75244 D66 -2.73697 0.00001 0.00244 0.00003 0.00246 -2.73451 D67 -2.73697 0.00001 0.00244 0.00003 0.00246 -2.73451 D68 1.34234 0.00002 0.00284 0.00000 0.00282 1.34516 D69 -0.63970 0.00002 0.00279 -0.00001 0.00278 -0.63692 D70 -0.75494 0.00001 0.00249 0.00003 0.00250 -0.75244 D71 -2.95881 0.00002 0.00288 0.00001 0.00286 -2.95595 D72 1.34234 0.00002 0.00284 0.00000 0.00282 1.34516 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004298 0.001800 NO RMS Displacement 0.001422 0.001200 NO Predicted change in Energy=-1.368346D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143144 0.064187 0.008939 2 6 0 0.005103 -0.156793 1.526449 3 6 0 1.266787 -0.049971 2.402550 4 6 0 2.187832 -1.278511 2.517696 5 6 0 3.231247 -1.521101 1.411691 6 6 0 2.784264 -2.236644 0.123697 7 6 0 2.108591 -1.405361 -0.982308 8 6 0 0.600547 -1.116508 -0.867162 9 1 0 0.076674 -2.031038 -0.549964 10 1 0 0.240761 -0.911319 -1.884693 11 1 0 2.252829 -1.955607 -1.922172 12 1 0 2.653216 -0.457612 -1.111062 13 1 0 2.139554 -3.089647 0.384769 14 1 0 3.686966 -2.677543 -0.320902 15 1 0 4.023415 -2.138947 1.856289 16 1 0 3.715033 -0.567573 1.150619 17 1 0 1.575000 -2.183652 2.646450 18 1 0 2.745588 -1.166784 3.457560 19 1 0 0.924580 0.183359 3.420081 20 1 0 1.858868 0.821951 2.085352 21 1 0 -0.697779 0.603984 1.892654 22 1 0 -0.487066 -1.123740 1.711397 23 1 0 -0.848844 0.362155 -0.357266 24 1 0 0.796237 0.930609 -0.176009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539715 0.000000 3 C 2.646692 1.539744 0.000000 4 C 3.503919 2.646720 1.539770 0.000000 5 C 3.743959 3.504641 2.646720 1.539744 0.000000 6 C 3.504641 3.743959 3.503919 2.646692 1.539715 7 C 2.646720 3.503919 3.742056 3.503198 2.646692 8 C 1.539744 2.646692 3.503198 3.742056 3.503919 9 H 2.169506 2.798108 3.749445 3.799187 3.749594 10 H 2.132366 3.501533 4.491671 4.827727 4.492325 11 H 3.501361 4.492325 4.827727 4.491671 3.501533 12 H 2.797702 3.749594 3.799187 3.749445 2.798108 13 H 3.751476 3.802755 3.751372 2.798557 2.169492 14 H 4.492723 4.829389 4.492059 3.501761 2.132349 15 H 4.829389 4.492723 3.501602 2.132410 1.098604 16 H 3.802755 3.751476 2.798062 2.169488 1.100647 17 H 3.749594 2.797702 2.169581 1.100646 2.169506 18 H 4.492325 3.501361 2.132409 1.098598 2.132366 19 H 3.501533 2.132366 1.098598 2.132409 3.501361 20 H 2.798108 2.169506 1.100646 2.169581 2.797702 21 H 2.132349 1.098604 2.132410 3.501602 4.492723 22 H 2.169492 1.100647 2.169488 2.798062 3.751476 23 H 1.098604 2.132349 3.501761 4.492059 4.829389 24 H 1.100647 2.169492 2.798557 3.751372 3.802755 6 7 8 9 10 6 C 0.000000 7 C 1.539744 0.000000 8 C 2.646720 1.539770 0.000000 9 H 2.797702 2.169581 1.100646 0.000000 10 H 3.501361 2.132409 1.098598 1.749913 0.000000 11 H 2.132366 1.098598 2.132409 2.573770 2.267236 12 H 2.169506 1.100646 2.169581 3.070678 2.573770 13 H 1.100647 2.169488 2.798062 2.499971 3.674369 14 H 1.098604 2.132410 3.501602 3.674867 4.176281 15 H 2.132349 3.501761 4.492059 4.623685 5.459898 16 H 2.169492 2.798557 3.751372 4.274502 4.626213 17 H 2.798108 3.749445 3.799187 3.533459 4.891859 18 H 3.501533 4.491671 4.827727 4.891859 5.905852 19 H 4.492325 4.827727 4.491671 4.624258 5.459538 20 H 3.749594 3.799187 3.749445 4.273249 4.624258 21 H 4.829389 4.492059 3.501761 3.675528 4.176764 22 H 3.802755 3.751372 2.798557 2.500949 3.675149 23 H 4.492723 3.501602 2.132410 2.573147 2.267599 24 H 3.751476 2.798062 2.169488 3.070662 2.573102 11 12 13 14 15 11 H 0.000000 12 H 1.749913 0.000000 13 H 2.573102 3.070662 0.000000 14 H 2.267599 2.573147 1.749939 0.000000 15 H 4.176764 3.675528 2.572573 2.267916 0.000000 16 H 3.675149 2.500949 3.070751 2.572573 1.749939 17 H 4.624258 4.273249 2.500949 3.675528 2.573147 18 H 5.459538 4.624258 3.675149 4.176764 2.267599 19 H 5.905852 4.891859 4.626213 5.459898 4.176281 20 H 4.891859 3.533459 4.274502 4.623685 3.674867 21 H 5.459898 4.623685 4.895619 5.907135 5.460280 22 H 4.626213 4.274502 3.538907 4.895619 4.625589 23 H 4.176281 3.674867 4.625589 5.460280 5.907135 24 H 3.674369 2.499971 4.275679 4.625589 4.895619 16 17 18 19 20 16 H 0.000000 17 H 3.070662 0.000000 18 H 2.573102 1.749913 0.000000 19 H 3.674369 2.573770 2.267236 0.000000 20 H 2.499971 3.070678 2.573770 1.749913 0.000000 21 H 4.625589 3.674867 4.176281 2.267599 2.573147 22 H 4.275679 2.499971 3.674369 2.573102 3.070662 23 H 4.895619 4.623685 5.459898 4.176764 3.675528 24 H 3.538907 4.274502 4.626213 3.675149 2.500949 21 22 23 24 21 H 0.000000 22 H 1.749939 0.000000 23 H 2.267916 2.572573 0.000000 24 H 2.572573 3.070751 1.749939 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729488 0.716366 0.281958 2 6 0 -1.729488 -0.716366 -0.281958 3 6 0 -0.716020 -1.728601 0.282911 4 6 0 0.716020 -1.728601 -0.282911 5 6 0 1.729488 -0.716366 0.281958 6 6 0 1.729488 0.716366 -0.281958 7 6 0 0.716020 1.728601 0.282911 8 6 0 -0.716020 1.728601 -0.282911 9 1 0 -0.675809 1.632365 -1.378604 10 1 0 -1.129872 2.728216 -0.092084 11 1 0 1.129872 2.728216 0.092084 12 1 0 0.675809 1.632365 1.378604 13 1 0 1.634617 0.677491 -1.377819 14 1 0 2.728678 1.130433 -0.089347 15 1 0 2.728678 -1.130433 0.089347 16 1 0 1.634617 -0.677491 1.377819 17 1 0 0.675809 -1.632365 -1.378604 18 1 0 1.129872 -2.728216 -0.092084 19 1 0 -1.129872 -2.728216 0.092084 20 1 0 -0.675809 -1.632365 1.378604 21 1 0 -2.728678 -1.130433 -0.089347 22 1 0 -1.634617 -0.677491 -1.377819 23 1 0 -2.728678 1.130433 0.089347 24 1 0 -1.634617 0.677491 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1159044 2.1145855 1.1704908 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.6979790898 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.64D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/418832/Gau-13682.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.707107 0.000000 -0.000000 -0.707107 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (A) (B2) (B3) (A) (B1) (B3) (B2) (B1) (A) (B2) (B3) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (B3) (B2) (B1) (B1) (A) (A) (B2) (B3) (A) (B1) (A) (B2) (B3) Virtual (A) (B1) (B2) (B3) (A) (B3) (B2) (A) (B1) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (B1) (A) (B3) (B2) (B3) (B2) (A) (B3) (B2) (B1) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B1) (B3) (B2) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (A) (B2) (B3) (B3) (B2) (A) (A) (B1) (B1) (B3) (B2) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B2) (B3) (A) (B1) (B1) (A) (B2) (B3) (B1) (A) (B1) (B3) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=84548335. 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) = -314.489700227 A.U. after 6 cycles NFock= 6 Conv=0.60D-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 0.000011099 0.000000671 0.000007554 2 6 0.000004265 -0.000010269 -0.000007554 3 6 0.000008805 0.000005294 -0.000006067 4 6 -0.000009684 -0.000006701 -0.000001916 5 6 -0.000006143 0.000007263 -0.000009498 6 6 -0.000009221 0.000002335 0.000009498 7 6 0.000001775 0.000011642 0.000001916 8 6 -0.000000896 -0.000010235 0.000006067 9 1 0.000003904 -0.000005615 -0.000007145 10 1 -0.000003835 0.000004015 -0.000000186 11 1 0.000003856 -0.000003982 0.000000376 12 1 -0.000005531 0.000003012 -0.000007626 13 1 0.000003384 -0.000002930 0.000005584 14 1 0.000002193 -0.000001777 -0.000000585 15 1 0.000002559 -0.000001191 0.000000585 16 1 0.000004117 -0.000001756 -0.000005584 17 1 -0.000005132 0.000003649 0.000007626 18 1 0.000005270 -0.000001719 -0.000000376 19 1 -0.000005291 0.000001685 0.000000186 20 1 0.000006759 -0.000001046 0.000007145 21 1 -0.000002421 0.000001413 0.000000674 22 1 -0.000005266 -0.000000083 -0.000004846 23 1 -0.000002332 0.000001555 -0.000000674 24 1 -0.000002235 0.000004768 0.000004846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011642 RMS 0.000005330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009425 RMS 0.000003268 Search for a local minimum. Step number 11 out of a maximum of 144 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 5 7 8 9 10 11 DE= -1.47D-07 DEPred=-1.37D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.29D-02 DXMaxT set to 2.30D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00291 0.00495 0.00563 0.00596 Eigenvalues --- 0.01770 0.01780 0.02886 0.02914 0.02983 Eigenvalues --- 0.04065 0.04082 0.04205 0.04222 0.04431 Eigenvalues --- 0.04654 0.04679 0.04770 0.05319 0.05335 Eigenvalues --- 0.06315 0.06605 0.06615 0.06689 0.09121 Eigenvalues --- 0.09289 0.09290 0.09299 0.09303 0.09313 Eigenvalues --- 0.09322 0.10545 0.11972 0.12898 0.12905 Eigenvalues --- 0.12931 0.12935 0.14692 0.14693 0.19092 Eigenvalues --- 0.21997 0.21998 0.25782 0.27729 0.27992 Eigenvalues --- 0.28710 0.28840 0.28887 0.28910 0.29370 Eigenvalues --- 0.31777 0.31790 0.31790 0.31790 0.31812 Eigenvalues --- 0.31812 0.31812 0.31985 0.32012 0.32012 Eigenvalues --- 0.32012 0.32135 0.32135 0.32135 0.32251 Eigenvalues --- 0.38609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.63751408D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08341 -0.00085 -0.08256 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096858 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000174 ClnCor: largest displacement from symmetrization is 1.48D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90964 -0.00001 0.00002 -0.00001 0.00001 2.90965 R2 2.90970 0.00000 0.00001 0.00001 0.00002 2.90971 R3 2.07606 0.00000 -0.00002 0.00002 0.00000 2.07606 R4 2.07992 0.00000 0.00000 -0.00000 -0.00000 2.07992 R5 2.90970 0.00000 0.00001 0.00001 0.00002 2.90971 R6 2.07606 0.00000 -0.00002 0.00002 0.00000 2.07606 R7 2.07992 0.00000 0.00000 -0.00000 -0.00000 2.07992 R8 2.90974 -0.00001 -0.00009 0.00000 -0.00009 2.90966 R9 2.07605 0.00000 -0.00000 0.00001 0.00001 2.07606 R10 2.07992 0.00000 0.00001 -0.00001 0.00000 2.07992 R11 2.90970 0.00000 0.00001 0.00001 0.00002 2.90971 R12 2.07992 0.00000 0.00001 -0.00001 0.00000 2.07992 R13 2.07605 0.00000 -0.00000 0.00001 0.00001 2.07606 R14 2.90964 -0.00001 0.00002 -0.00001 0.00001 2.90965 R15 2.07606 0.00000 -0.00002 0.00002 0.00000 2.07606 R16 2.07992 0.00000 0.00000 -0.00000 -0.00000 2.07992 R17 2.90970 0.00000 0.00001 0.00001 0.00002 2.90971 R18 2.07992 0.00000 0.00000 -0.00000 -0.00000 2.07992 R19 2.07606 0.00000 -0.00002 0.00002 0.00000 2.07606 R20 2.90974 -0.00001 -0.00009 0.00000 -0.00009 2.90966 R21 2.07605 0.00000 -0.00000 0.00001 0.00001 2.07606 R22 2.07992 0.00000 0.00001 -0.00001 0.00000 2.07992 R23 2.07992 0.00000 0.00001 -0.00001 0.00000 2.07992 R24 2.07605 0.00000 -0.00000 0.00001 0.00001 2.07606 A1 2.06845 0.00000 -0.00003 0.00001 -0.00003 2.06842 A2 1.86137 -0.00000 0.00004 -0.00001 0.00002 1.86140 A3 1.90899 -0.00000 0.00002 -0.00001 0.00000 1.90900 A4 1.86142 -0.00000 -0.00010 0.00003 -0.00007 1.86135 A5 1.90895 0.00000 0.00008 0.00000 0.00009 1.90904 A6 1.84032 -0.00000 -0.00001 -0.00002 -0.00003 1.84029 A7 2.06845 0.00000 -0.00003 0.00001 -0.00003 2.06842 A8 1.86137 -0.00000 0.00004 -0.00001 0.00002 1.86140 A9 1.90899 -0.00000 0.00002 -0.00001 0.00000 1.90900 A10 1.86142 -0.00000 -0.00010 0.00003 -0.00007 1.86135 A11 1.90895 0.00000 0.00008 0.00000 0.00009 1.90904 A12 1.84032 -0.00000 -0.00001 -0.00002 -0.00003 1.84029 A13 2.06843 -0.00001 0.00005 -0.00003 0.00001 2.06844 A14 1.86137 -0.00000 0.00001 -0.00002 -0.00001 1.86135 A15 1.90898 0.00001 0.00003 0.00002 0.00005 1.90903 A16 1.86139 0.00000 -0.00004 0.00003 -0.00001 1.86139 A17 1.90905 -0.00000 -0.00007 0.00002 -0.00005 1.90900 A18 1.84029 -0.00000 0.00002 -0.00002 -0.00000 1.84028 A19 2.06843 -0.00001 0.00005 -0.00003 0.00001 2.06844 A20 1.90905 -0.00000 -0.00007 0.00002 -0.00005 1.90900 A21 1.86139 0.00000 -0.00004 0.00003 -0.00001 1.86139 A22 1.90898 0.00001 0.00003 0.00002 0.00005 1.90903 A23 1.86137 -0.00000 0.00001 -0.00002 -0.00001 1.86135 A24 1.84029 -0.00000 0.00002 -0.00002 -0.00000 1.84028 A25 2.06845 0.00000 -0.00003 0.00001 -0.00003 2.06842 A26 1.86142 -0.00000 -0.00010 0.00003 -0.00007 1.86135 A27 1.90895 0.00000 0.00008 0.00000 0.00009 1.90904 A28 1.86137 -0.00000 0.00004 -0.00001 0.00002 1.86140 A29 1.90899 -0.00000 0.00002 -0.00001 0.00000 1.90900 A30 1.84032 -0.00000 -0.00001 -0.00002 -0.00003 1.84029 A31 2.06845 0.00000 -0.00003 0.00001 -0.00003 2.06842 A32 1.90899 -0.00000 0.00002 -0.00001 0.00000 1.90900 A33 1.86137 -0.00000 0.00004 -0.00001 0.00002 1.86140 A34 1.90895 0.00000 0.00008 0.00000 0.00009 1.90904 A35 1.86142 -0.00000 -0.00010 0.00003 -0.00007 1.86135 A36 1.84032 -0.00000 -0.00001 -0.00002 -0.00003 1.84029 A37 2.06843 -0.00001 0.00005 -0.00003 0.00001 2.06844 A38 1.86137 -0.00000 0.00001 -0.00002 -0.00001 1.86135 A39 1.90898 0.00001 0.00003 0.00002 0.00005 1.90903 A40 1.86139 0.00000 -0.00004 0.00003 -0.00001 1.86139 A41 1.90905 -0.00000 -0.00007 0.00002 -0.00005 1.90900 A42 1.84029 -0.00000 0.00002 -0.00002 -0.00000 1.84028 A43 2.06843 -0.00001 0.00005 -0.00003 0.00001 2.06844 A44 1.90898 0.00001 0.00003 0.00002 0.00005 1.90903 A45 1.86137 -0.00000 0.00001 -0.00002 -0.00001 1.86135 A46 1.90905 -0.00000 -0.00007 0.00002 -0.00005 1.90900 A47 1.86139 0.00000 -0.00004 0.00003 -0.00001 1.86139 A48 1.84029 -0.00000 0.00002 -0.00002 -0.00000 1.84028 D1 1.44830 0.00000 0.00142 -0.00000 0.00142 1.44972 D2 -2.73722 0.00000 0.00130 0.00003 0.00133 -2.73590 D3 -0.75515 -0.00000 0.00131 -0.00001 0.00131 -0.75384 D4 -2.73722 0.00000 0.00130 0.00003 0.00133 -2.73590 D5 -0.63956 0.00000 0.00118 0.00006 0.00124 -0.63833 D6 1.34251 -0.00000 0.00119 0.00002 0.00122 1.34373 D7 -0.75515 -0.00000 0.00131 -0.00001 0.00131 -0.75384 D8 1.34251 -0.00000 0.00119 0.00002 0.00122 1.34373 D9 -2.95859 -0.00001 0.00121 -0.00001 0.00120 -2.95740 D10 -1.44969 -0.00000 -0.00000 -0.00002 -0.00002 -1.44970 D11 0.75386 -0.00000 -0.00003 0.00000 -0.00003 0.75383 D12 2.73589 -0.00000 0.00001 -0.00002 -0.00001 2.73588 D13 2.73586 -0.00000 0.00005 -0.00003 0.00003 2.73588 D14 -1.34378 -0.00000 0.00002 -0.00001 0.00002 -1.34376 D15 0.63825 -0.00000 0.00006 -0.00003 0.00003 0.63828 D16 0.75378 -0.00000 0.00007 -0.00002 0.00005 0.75383 D17 2.95733 -0.00000 0.00005 -0.00000 0.00004 2.95737 D18 -1.34383 -0.00000 0.00009 -0.00003 0.00006 -1.34377 D19 -1.44969 -0.00000 -0.00000 -0.00002 -0.00002 -1.44970 D20 2.73589 -0.00000 0.00001 -0.00002 -0.00001 2.73588 D21 0.75386 -0.00000 -0.00003 0.00000 -0.00003 0.75383 D22 2.73586 -0.00000 0.00005 -0.00003 0.00003 2.73588 D23 0.63825 -0.00000 0.00006 -0.00003 0.00003 0.63828 D24 -1.34378 -0.00000 0.00002 -0.00001 0.00002 -1.34376 D25 0.75378 -0.00000 0.00007 -0.00002 0.00005 0.75383 D26 -1.34383 -0.00000 0.00009 -0.00003 0.00006 -1.34377 D27 2.95733 -0.00000 0.00005 -0.00000 0.00004 2.95737 D28 1.45108 0.00000 -0.00144 0.00004 -0.00140 1.44968 D29 -0.75244 -0.00000 -0.00146 0.00002 -0.00144 -0.75387 D30 -2.73451 -0.00000 -0.00142 0.00001 -0.00141 -2.73592 D31 -2.73451 -0.00000 -0.00142 0.00001 -0.00141 -2.73592 D32 1.34516 -0.00001 -0.00144 -0.00001 -0.00145 1.34371 D33 -0.63692 -0.00000 -0.00141 -0.00001 -0.00142 -0.63834 D34 -0.75244 -0.00000 -0.00146 0.00002 -0.00144 -0.75387 D35 -2.95595 -0.00001 -0.00148 -0.00000 -0.00148 -2.95743 D36 1.34516 -0.00001 -0.00144 -0.00001 -0.00145 1.34371 D37 -1.44969 -0.00000 -0.00000 -0.00002 -0.00002 -1.44970 D38 2.73586 -0.00000 0.00005 -0.00003 0.00003 2.73588 D39 0.75378 -0.00000 0.00007 -0.00002 0.00005 0.75383 D40 0.75386 -0.00000 -0.00003 0.00000 -0.00003 0.75383 D41 -1.34378 -0.00000 0.00002 -0.00001 0.00002 -1.34376 D42 2.95733 -0.00000 0.00005 -0.00000 0.00004 2.95737 D43 2.73589 -0.00000 0.00001 -0.00002 -0.00001 2.73588 D44 0.63825 -0.00000 0.00006 -0.00003 0.00003 0.63828 D45 -1.34383 -0.00000 0.00009 -0.00003 0.00006 -1.34377 D46 1.44830 0.00000 0.00142 -0.00000 0.00142 1.44972 D47 -0.75515 -0.00000 0.00131 -0.00001 0.00131 -0.75384 D48 -2.73722 0.00000 0.00130 0.00003 0.00133 -2.73590 D49 -2.73722 0.00000 0.00130 0.00003 0.00133 -2.73590 D50 1.34251 -0.00000 0.00119 0.00002 0.00122 1.34373 D51 -0.63956 0.00000 0.00118 0.00006 0.00124 -0.63833 D52 -0.75515 -0.00000 0.00131 -0.00001 0.00131 -0.75384 D53 -2.95859 -0.00001 0.00121 -0.00001 0.00120 -2.95740 D54 1.34251 -0.00000 0.00119 0.00002 0.00122 1.34373 D55 -1.44969 -0.00000 -0.00000 -0.00002 -0.00002 -1.44970 D56 2.73589 -0.00000 0.00001 -0.00002 -0.00001 2.73588 D57 0.75386 -0.00000 -0.00003 0.00000 -0.00003 0.75383 D58 0.75378 -0.00000 0.00007 -0.00002 0.00005 0.75383 D59 -1.34383 -0.00000 0.00009 -0.00003 0.00006 -1.34377 D60 2.95733 -0.00000 0.00005 -0.00000 0.00004 2.95737 D61 2.73586 -0.00000 0.00005 -0.00003 0.00003 2.73588 D62 0.63825 -0.00000 0.00006 -0.00003 0.00003 0.63828 D63 -1.34378 -0.00000 0.00002 -0.00001 0.00002 -1.34376 D64 1.45108 0.00000 -0.00144 0.00004 -0.00140 1.44968 D65 -0.75244 -0.00000 -0.00146 0.00002 -0.00144 -0.75387 D66 -2.73451 -0.00000 -0.00142 0.00001 -0.00141 -2.73592 D67 -2.73451 -0.00000 -0.00142 0.00001 -0.00141 -2.73592 D68 1.34516 -0.00001 -0.00144 -0.00001 -0.00145 1.34371 D69 -0.63692 -0.00000 -0.00141 -0.00001 -0.00142 -0.63834 D70 -0.75244 -0.00000 -0.00146 0.00002 -0.00144 -0.75387 D71 -2.95595 -0.00001 -0.00148 -0.00000 -0.00148 -2.95743 D72 1.34516 -0.00001 -0.00144 -0.00001 -0.00145 1.34371 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002599 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-2.767989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143797 0.064390 0.009026 2 6 0 0.005207 -0.157469 1.526362 3 6 0 1.266441 -0.050210 2.403076 4 6 0 2.188272 -1.278121 2.518024 5 6 0 3.231102 -1.520490 1.411404 6 6 0 2.783652 -2.236782 0.123984 7 6 0 2.108434 -1.405928 -0.982636 8 6 0 0.600610 -1.116092 -0.867688 9 1 0 0.076059 -2.030487 -0.551218 10 1 0 0.241225 -0.910016 -1.885188 11 1 0 2.252320 -1.956982 -1.922087 12 1 0 2.653573 -0.458577 -1.112155 13 1 0 2.138536 -3.089265 0.385748 14 1 0 3.686078 -2.678494 -0.320368 15 1 0 4.023880 -2.137731 1.855756 16 1 0 3.714243 -0.566826 1.149640 17 1 0 1.576023 -2.183550 2.647543 18 1 0 2.746600 -1.165723 3.457475 19 1 0 0.923612 0.182370 3.420576 20 1 0 1.858103 0.822263 2.086606 21 1 0 -0.698301 0.602678 1.892674 22 1 0 -0.486473 -1.124803 1.710585 23 1 0 -0.847899 0.363196 -0.357286 24 1 0 0.797452 0.930542 -0.175197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539719 0.000000 3 C 2.646684 1.539755 0.000000 4 C 3.503895 2.646701 1.539724 0.000000 5 C 3.742988 3.503917 2.646701 1.539755 0.000000 6 C 3.503917 3.742988 3.503895 2.646684 1.539719 7 C 2.646701 3.503895 3.742989 3.503902 2.646684 8 C 1.539755 2.646684 3.503902 3.742989 3.503895 9 H 2.169556 2.798134 3.750514 3.801019 3.750503 10 H 2.132371 3.501528 4.492164 4.828537 4.492167 11 H 3.501573 4.492167 4.828537 4.492164 3.501528 12 H 2.798127 3.750503 3.801019 3.750514 2.798134 13 H 3.750525 3.800989 3.750469 2.798092 2.169499 14 H 4.492179 4.828539 4.492178 3.501562 2.132373 15 H 4.828539 4.492179 3.501538 2.132366 1.098605 16 H 3.800989 3.750525 2.798165 2.169563 1.100646 17 H 3.750503 2.798127 2.169504 1.100648 2.169556 18 H 4.492167 3.501573 2.132369 1.098605 2.132371 19 H 3.501528 2.132371 1.098605 2.132369 3.501573 20 H 2.798134 2.169556 1.100648 2.169504 2.798127 21 H 2.132373 1.098605 2.132366 3.501538 4.492179 22 H 2.169499 1.100646 2.169563 2.798165 3.750525 23 H 1.098605 2.132373 3.501562 4.492178 4.828539 24 H 1.100646 2.169499 2.798092 3.750469 3.800989 6 7 8 9 10 6 C 0.000000 7 C 1.539755 0.000000 8 C 2.646701 1.539724 0.000000 9 H 2.798127 2.169504 1.100648 0.000000 10 H 3.501573 2.132369 1.098605 1.749918 0.000000 11 H 2.132371 1.098605 2.132369 2.573091 2.267598 12 H 2.169556 1.100648 2.169504 3.070689 2.573091 13 H 1.100646 2.169563 2.798165 2.500545 3.675060 14 H 1.098605 2.132366 3.501538 3.674975 4.176504 15 H 2.132373 3.501562 4.492178 4.624967 5.459892 16 H 2.169499 2.798092 3.750469 4.274530 4.624913 17 H 2.798134 3.750514 3.801019 3.536296 4.893794 18 H 3.501528 4.492164 4.828537 4.893794 5.906466 19 H 4.492167 4.828537 4.492164 4.624957 5.459862 20 H 3.750503 3.801019 3.750514 4.274573 4.624957 21 H 4.828539 4.492178 3.501562 3.675024 4.176505 22 H 3.800989 3.750469 2.798092 2.500492 3.674951 23 H 4.492179 3.501538 2.132366 2.573136 2.267542 24 H 3.750525 2.798165 2.169563 3.070748 2.573152 11 12 13 14 15 11 H 0.000000 12 H 1.749918 0.000000 13 H 2.573152 3.070748 0.000000 14 H 2.267542 2.573136 1.749920 0.000000 15 H 4.176505 3.675024 2.573104 2.267609 0.000000 16 H 3.674951 2.500492 3.070682 2.573104 1.749920 17 H 4.624957 4.274573 2.500492 3.675024 2.573136 18 H 5.459862 4.624957 3.674951 4.176505 2.267542 19 H 5.906466 4.893794 4.624913 5.459892 4.176504 20 H 4.893794 3.536296 4.274530 4.624967 3.674975 21 H 5.459892 4.624967 4.893763 5.906474 5.459872 22 H 4.624913 4.274530 3.536238 4.893763 4.624974 23 H 4.176504 3.674975 4.624974 5.459872 5.906474 24 H 3.675060 2.500545 4.274578 4.624974 4.893763 16 17 18 19 20 16 H 0.000000 17 H 3.070748 0.000000 18 H 2.573152 1.749918 0.000000 19 H 3.675060 2.573091 2.267598 0.000000 20 H 2.500545 3.070689 2.573091 1.749918 0.000000 21 H 4.624974 3.674975 4.176504 2.267542 2.573136 22 H 4.274578 2.500545 3.675060 2.573152 3.070748 23 H 4.893763 4.624967 5.459892 4.176505 3.675024 24 H 3.536238 4.274530 4.624913 3.674951 2.500492 21 22 23 24 21 H 0.000000 22 H 1.749920 0.000000 23 H 2.267609 2.573104 0.000000 24 H 2.573104 3.070682 1.749920 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729041 0.716175 0.282448 2 6 0 -1.729041 -0.716175 -0.282448 3 6 0 -0.716187 -1.729037 0.282426 4 6 0 0.716187 -1.729037 -0.282426 5 6 0 1.729041 -0.716175 0.282448 6 6 0 1.729041 0.716175 -0.282448 7 6 0 0.716187 1.729037 0.282426 8 6 0 -0.716187 1.729037 -0.282426 9 1 0 -0.676623 1.633563 -1.378211 10 1 0 -1.130169 2.728425 -0.090660 11 1 0 1.130169 2.728425 0.090660 12 1 0 0.676623 1.633563 1.378211 13 1 0 1.633551 0.676576 -1.378229 14 1 0 2.728428 1.130171 -0.090706 15 1 0 2.728428 -1.130171 0.090706 16 1 0 1.633551 -0.676576 1.378229 17 1 0 0.676623 -1.633563 -1.378211 18 1 0 1.130169 -2.728425 -0.090660 19 1 0 -1.130169 -2.728425 0.090660 20 1 0 -0.676623 -1.633563 1.378211 21 1 0 -2.728428 -1.130171 -0.090706 22 1 0 -1.633551 -0.676576 -1.378229 23 1 0 -2.728428 1.130171 0.090706 24 1 0 -1.633551 0.676576 1.378229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1152624 2.1152481 1.1704985 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.6986266768 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.64D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/418832/Gau-13682.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) (B3) (B2) (A) (B1) (B2) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B2) (B3) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (A) (B2) (B3) Virtual (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B3) (B2) (B1) (B3) (B2) (B1) (A) (B1) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (B1) (A) (A) (B3) (B2) (B2) (B3) (B1) (B1) (A) (B2) (B3) (A) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B1) (B3) (B2) (B2) (B3) (A) (B3) (B2) (B1) (A) (B1) (B3) (B2) (A) (B3) (B2) (A) (B1) (A) (B1) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (A) (B2) (B3) (B2) (B3) (A) (A) (B1) (B1) (B2) (B3) (B2) (B3) (B1) (A) (B3) (B2) (B1) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (A) (B1) (B1) (B3) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=84548335. 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) = -314.489700256 A.U. after 6 cycles NFock= 6 Conv=0.30D-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 0.000000874 -0.000001576 -0.000002115 2 6 0.000001800 -0.000000094 0.000002115 3 6 -0.000000034 0.000000231 -0.000001000 4 6 -0.000000169 -0.000000556 -0.000000847 5 6 -0.000001315 0.000000870 0.000002288 6 6 -0.000001359 0.000000800 -0.000002288 7 6 0.000000426 0.000000396 0.000000847 8 6 -0.000000222 -0.000000070 0.000001000 9 1 0.000000156 0.000000294 0.000000032 10 1 -0.000000364 -0.000000024 -0.000001373 11 1 0.000000064 -0.000000455 -0.000001345 12 1 -0.000000135 -0.000000260 0.000000161 13 1 -0.000000434 -0.000000176 -0.000000573 14 1 0.000001157 -0.000000978 0.000000244 15 1 0.000001386 -0.000000611 -0.000000244 16 1 -0.000000032 0.000000467 0.000000573 17 1 0.000000174 0.000000235 -0.000000161 18 1 0.000000437 0.000000142 0.000001345 19 1 -0.000000138 0.000000338 0.000001373 20 1 -0.000000195 -0.000000269 -0.000000032 21 1 -0.000001428 0.000000544 -0.000000137 22 1 0.000000169 -0.000000247 0.000000677 23 1 -0.000001116 0.000001045 0.000000137 24 1 0.000000296 -0.000000044 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002288 RMS 0.000000876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002911 RMS 0.000000600 Search for a local minimum. Step number 12 out of a maximum of 144 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 5 7 8 9 10 11 12 DE= -2.92D-08 DEPred=-2.77D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.17D-03 DXMaxT set to 2.30D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00291 0.00476 0.00562 0.00596 Eigenvalues --- 0.01770 0.01780 0.02886 0.02914 0.03000 Eigenvalues --- 0.04064 0.04083 0.04206 0.04221 0.04371 Eigenvalues --- 0.04654 0.04679 0.04712 0.05318 0.05336 Eigenvalues --- 0.06182 0.06607 0.06614 0.06678 0.08978 Eigenvalues --- 0.09289 0.09291 0.09299 0.09303 0.09313 Eigenvalues --- 0.09322 0.10504 0.11846 0.12898 0.12905 Eigenvalues --- 0.12931 0.12935 0.14689 0.14695 0.18827 Eigenvalues --- 0.21997 0.21998 0.25283 0.27730 0.27991 Eigenvalues --- 0.28710 0.28815 0.28887 0.28910 0.29396 Eigenvalues --- 0.31776 0.31790 0.31790 0.31790 0.31812 Eigenvalues --- 0.31812 0.31812 0.32012 0.32012 0.32012 Eigenvalues --- 0.32047 0.32135 0.32135 0.32135 0.32233 Eigenvalues --- 0.37733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.99074790D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01384 0.00161 -0.01545 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90965 0.00000 0.00000 0.00001 0.00001 2.90966 R2 2.90971 -0.00000 -0.00000 0.00000 -0.00000 2.90971 R3 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 R4 2.07992 0.00000 -0.00000 0.00000 0.00000 2.07992 R5 2.90971 -0.00000 -0.00000 0.00000 -0.00000 2.90971 R6 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 R7 2.07992 0.00000 -0.00000 0.00000 0.00000 2.07992 R8 2.90966 0.00000 0.00000 -0.00000 0.00000 2.90966 R9 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 R10 2.07992 -0.00000 -0.00000 -0.00000 -0.00000 2.07992 R11 2.90971 -0.00000 -0.00000 0.00000 -0.00000 2.90971 R12 2.07992 -0.00000 -0.00000 -0.00000 -0.00000 2.07992 R13 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 R14 2.90965 0.00000 0.00000 0.00001 0.00001 2.90966 R15 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 R16 2.07992 0.00000 -0.00000 0.00000 0.00000 2.07992 R17 2.90971 -0.00000 -0.00000 0.00000 -0.00000 2.90971 R18 2.07992 0.00000 -0.00000 0.00000 0.00000 2.07992 R19 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 R20 2.90966 0.00000 0.00000 -0.00000 0.00000 2.90966 R21 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 R22 2.07992 -0.00000 -0.00000 -0.00000 -0.00000 2.07992 R23 2.07992 -0.00000 -0.00000 -0.00000 -0.00000 2.07992 R24 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A1 2.06842 0.00000 -0.00000 0.00001 0.00001 2.06843 A2 1.86140 -0.00000 -0.00000 -0.00000 -0.00000 1.86139 A3 1.90900 0.00000 0.00000 -0.00000 0.00000 1.90900 A4 1.86135 0.00000 0.00000 0.00000 0.00001 1.86135 A5 1.90904 -0.00000 -0.00000 -0.00001 -0.00001 1.90904 A6 1.84029 0.00000 0.00000 -0.00000 -0.00000 1.84028 A7 2.06842 0.00000 -0.00000 0.00001 0.00001 2.06843 A8 1.86140 -0.00000 -0.00000 -0.00000 -0.00000 1.86139 A9 1.90900 0.00000 0.00000 -0.00000 0.00000 1.90900 A10 1.86135 0.00000 0.00000 0.00000 0.00001 1.86135 A11 1.90904 -0.00000 -0.00000 -0.00001 -0.00001 1.90904 A12 1.84029 0.00000 0.00000 -0.00000 -0.00000 1.84028 A13 2.06844 -0.00000 -0.00000 -0.00001 -0.00001 2.06843 A14 1.86135 0.00000 0.00001 -0.00000 0.00000 1.86136 A15 1.90903 0.00000 -0.00000 0.00001 0.00000 1.90903 A16 1.86139 0.00000 -0.00000 0.00000 0.00000 1.86139 A17 1.90900 0.00000 0.00000 -0.00000 -0.00000 1.90900 A18 1.84028 -0.00000 0.00000 0.00000 0.00000 1.84028 A19 2.06844 -0.00000 -0.00000 -0.00001 -0.00001 2.06843 A20 1.90900 0.00000 0.00000 -0.00000 -0.00000 1.90900 A21 1.86139 0.00000 -0.00000 0.00000 0.00000 1.86139 A22 1.90903 0.00000 -0.00000 0.00001 0.00000 1.90903 A23 1.86135 0.00000 0.00001 -0.00000 0.00000 1.86136 A24 1.84028 -0.00000 0.00000 0.00000 0.00000 1.84028 A25 2.06842 0.00000 -0.00000 0.00001 0.00001 2.06843 A26 1.86135 0.00000 0.00000 0.00000 0.00001 1.86135 A27 1.90904 -0.00000 -0.00000 -0.00001 -0.00001 1.90904 A28 1.86140 -0.00000 -0.00000 -0.00000 -0.00000 1.86139 A29 1.90900 0.00000 0.00000 -0.00000 0.00000 1.90900 A30 1.84029 0.00000 0.00000 -0.00000 -0.00000 1.84028 A31 2.06842 0.00000 -0.00000 0.00001 0.00001 2.06843 A32 1.90900 0.00000 0.00000 -0.00000 0.00000 1.90900 A33 1.86140 -0.00000 -0.00000 -0.00000 -0.00000 1.86139 A34 1.90904 -0.00000 -0.00000 -0.00001 -0.00001 1.90904 A35 1.86135 0.00000 0.00000 0.00000 0.00001 1.86135 A36 1.84029 0.00000 0.00000 -0.00000 -0.00000 1.84028 A37 2.06844 -0.00000 -0.00000 -0.00001 -0.00001 2.06843 A38 1.86135 0.00000 0.00001 -0.00000 0.00000 1.86136 A39 1.90903 0.00000 -0.00000 0.00001 0.00000 1.90903 A40 1.86139 0.00000 -0.00000 0.00000 0.00000 1.86139 A41 1.90900 0.00000 0.00000 -0.00000 -0.00000 1.90900 A42 1.84028 -0.00000 0.00000 0.00000 0.00000 1.84028 A43 2.06844 -0.00000 -0.00000 -0.00001 -0.00001 2.06843 A44 1.90903 0.00000 -0.00000 0.00001 0.00000 1.90903 A45 1.86135 0.00000 0.00001 -0.00000 0.00000 1.86136 A46 1.90900 0.00000 0.00000 -0.00000 -0.00000 1.90900 A47 1.86139 0.00000 -0.00000 0.00000 0.00000 1.86139 A48 1.84028 -0.00000 0.00000 0.00000 0.00000 1.84028 D1 1.44972 -0.00000 -0.00001 -0.00001 -0.00001 1.44970 D2 -2.73590 0.00000 -0.00001 0.00000 -0.00000 -2.73590 D3 -0.75384 -0.00000 -0.00001 -0.00000 -0.00001 -0.75385 D4 -2.73590 0.00000 -0.00001 0.00000 -0.00000 -2.73590 D5 -0.63833 0.00000 -0.00000 0.00001 0.00001 -0.63832 D6 1.34373 0.00000 -0.00000 0.00000 0.00000 1.34373 D7 -0.75384 -0.00000 -0.00001 -0.00000 -0.00001 -0.75385 D8 1.34373 0.00000 -0.00000 0.00000 0.00000 1.34373 D9 -2.95740 0.00000 -0.00000 -0.00000 -0.00000 -2.95740 D10 -1.44970 0.00000 -0.00000 0.00000 -0.00000 -1.44971 D11 0.75383 0.00000 -0.00000 -0.00000 -0.00001 0.75383 D12 2.73588 0.00000 -0.00000 0.00000 -0.00000 2.73588 D13 2.73588 0.00000 -0.00000 -0.00000 -0.00000 2.73588 D14 -1.34376 -0.00000 -0.00000 -0.00000 -0.00001 -1.34377 D15 0.63828 0.00000 -0.00000 -0.00000 -0.00000 0.63828 D16 0.75383 0.00000 -0.00000 0.00000 -0.00000 0.75383 D17 2.95737 0.00000 -0.00001 -0.00000 -0.00001 2.95736 D18 -1.34377 0.00000 -0.00000 0.00000 -0.00000 -1.34377 D19 -1.44970 0.00000 -0.00000 0.00000 -0.00000 -1.44971 D20 2.73588 0.00000 -0.00000 0.00000 -0.00000 2.73588 D21 0.75383 0.00000 -0.00000 -0.00000 -0.00001 0.75383 D22 2.73588 0.00000 -0.00000 -0.00000 -0.00000 2.73588 D23 0.63828 0.00000 -0.00000 -0.00000 -0.00000 0.63828 D24 -1.34376 -0.00000 -0.00000 -0.00000 -0.00001 -1.34377 D25 0.75383 0.00000 -0.00000 0.00000 -0.00000 0.75383 D26 -1.34377 0.00000 -0.00000 0.00000 -0.00000 -1.34377 D27 2.95737 0.00000 -0.00001 -0.00000 -0.00001 2.95736 D28 1.44968 0.00000 0.00001 0.00000 0.00002 1.44970 D29 -0.75387 0.00000 0.00002 0.00000 0.00002 -0.75385 D30 -2.73592 0.00000 0.00002 0.00000 0.00002 -2.73590 D31 -2.73592 0.00000 0.00002 0.00000 0.00002 -2.73590 D32 1.34371 0.00000 0.00002 -0.00000 0.00002 1.34373 D33 -0.63834 0.00000 0.00002 -0.00000 0.00002 -0.63832 D34 -0.75387 0.00000 0.00002 0.00000 0.00002 -0.75385 D35 -2.95743 0.00000 0.00002 0.00000 0.00002 -2.95740 D36 1.34371 0.00000 0.00002 -0.00000 0.00002 1.34373 D37 -1.44970 0.00000 -0.00000 0.00000 -0.00000 -1.44971 D38 2.73588 0.00000 -0.00000 -0.00000 -0.00000 2.73588 D39 0.75383 0.00000 -0.00000 0.00000 -0.00000 0.75383 D40 0.75383 0.00000 -0.00000 -0.00000 -0.00001 0.75383 D41 -1.34376 -0.00000 -0.00000 -0.00000 -0.00001 -1.34377 D42 2.95737 0.00000 -0.00001 -0.00000 -0.00001 2.95736 D43 2.73588 0.00000 -0.00000 0.00000 -0.00000 2.73588 D44 0.63828 0.00000 -0.00000 -0.00000 -0.00000 0.63828 D45 -1.34377 0.00000 -0.00000 0.00000 -0.00000 -1.34377 D46 1.44972 -0.00000 -0.00001 -0.00001 -0.00001 1.44970 D47 -0.75384 -0.00000 -0.00001 -0.00000 -0.00001 -0.75385 D48 -2.73590 0.00000 -0.00001 0.00000 -0.00000 -2.73590 D49 -2.73590 0.00000 -0.00001 0.00000 -0.00000 -2.73590 D50 1.34373 0.00000 -0.00000 0.00000 0.00000 1.34373 D51 -0.63833 0.00000 -0.00000 0.00001 0.00001 -0.63832 D52 -0.75384 -0.00000 -0.00001 -0.00000 -0.00001 -0.75385 D53 -2.95740 0.00000 -0.00000 -0.00000 -0.00000 -2.95740 D54 1.34373 0.00000 -0.00000 0.00000 0.00000 1.34373 D55 -1.44970 0.00000 -0.00000 0.00000 -0.00000 -1.44971 D56 2.73588 0.00000 -0.00000 0.00000 -0.00000 2.73588 D57 0.75383 0.00000 -0.00000 -0.00000 -0.00001 0.75383 D58 0.75383 0.00000 -0.00000 0.00000 -0.00000 0.75383 D59 -1.34377 0.00000 -0.00000 0.00000 -0.00000 -1.34377 D60 2.95737 0.00000 -0.00001 -0.00000 -0.00001 2.95736 D61 2.73588 0.00000 -0.00000 -0.00000 -0.00000 2.73588 D62 0.63828 0.00000 -0.00000 -0.00000 -0.00000 0.63828 D63 -1.34376 -0.00000 -0.00000 -0.00000 -0.00001 -1.34377 D64 1.44968 0.00000 0.00001 0.00000 0.00002 1.44970 D65 -0.75387 0.00000 0.00002 0.00000 0.00002 -0.75385 D66 -2.73592 0.00000 0.00002 0.00000 0.00002 -2.73590 D67 -2.73592 0.00000 0.00002 0.00000 0.00002 -2.73590 D68 1.34371 0.00000 0.00002 -0.00000 0.00002 1.34373 D69 -0.63834 0.00000 0.00002 -0.00000 0.00002 -0.63832 D70 -0.75387 0.00000 0.00002 0.00000 0.00002 -0.75385 D71 -2.95743 0.00000 0.00002 0.00000 0.00002 -2.95740 D72 1.34371 0.00000 0.00002 -0.00000 0.00002 1.34373 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-1.430630D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5398 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,22) 1.1006 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5397 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,20) 1.1006 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5398 -DE/DX = 0.0 ! ! R12 R(4,17) 1.1006 -DE/DX = 0.0 ! ! R13 R(4,18) 1.0986 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0986 -DE/DX = 0.0 ! ! R16 R(5,16) 1.1006 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5398 -DE/DX = 0.0 ! ! R18 R(6,13) 1.1006 -DE/DX = 0.0 ! ! R19 R(6,14) 1.0986 -DE/DX = 0.0 ! ! R20 R(7,8) 1.5397 -DE/DX = 0.0 ! ! R21 R(7,11) 1.0986 -DE/DX = 0.0 ! ! R22 R(7,12) 1.1006 -DE/DX = 0.0 ! ! R23 R(8,9) 1.1006 -DE/DX = 0.0 ! ! R24 R(8,10) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.512 -DE/DX = 0.0 ! ! A2 A(2,1,23) 106.6501 -DE/DX = 0.0 ! ! A3 A(2,1,24) 109.3776 -DE/DX = 0.0 ! ! A4 A(8,1,23) 106.6473 -DE/DX = 0.0 ! ! A5 A(8,1,24) 109.3802 -DE/DX = 0.0 ! ! A6 A(23,1,24) 105.4407 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.512 -DE/DX = 0.0 ! ! A8 A(1,2,21) 106.6501 -DE/DX = 0.0 ! ! A9 A(1,2,22) 109.3776 -DE/DX = 0.0 ! ! A10 A(3,2,21) 106.6473 -DE/DX = 0.0 ! ! A11 A(3,2,22) 109.3802 -DE/DX = 0.0 ! ! A12 A(21,2,22) 105.4407 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.5129 -DE/DX = 0.0 ! ! A14 A(2,3,19) 106.6477 -DE/DX = 0.0 ! ! A15 A(2,3,20) 109.3795 -DE/DX = 0.0 ! ! A16 A(4,3,19) 106.6496 -DE/DX = 0.0 ! ! A17 A(4,3,20) 109.3776 -DE/DX = 0.0 ! ! A18 A(19,3,20) 105.4405 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.5129 -DE/DX = 0.0 ! ! A20 A(3,4,17) 109.3776 -DE/DX = 0.0 ! ! A21 A(3,4,18) 106.6496 -DE/DX = 0.0 ! ! A22 A(5,4,17) 109.3795 -DE/DX = 0.0 ! ! A23 A(5,4,18) 106.6477 -DE/DX = 0.0 ! ! A24 A(17,4,18) 105.4405 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.512 -DE/DX = 0.0 ! ! A26 A(4,5,15) 106.6473 -DE/DX = 0.0 ! ! A27 A(4,5,16) 109.3802 -DE/DX = 0.0 ! ! A28 A(6,5,15) 106.6501 -DE/DX = 0.0 ! ! A29 A(6,5,16) 109.3776 -DE/DX = 0.0 ! ! A30 A(15,5,16) 105.4407 -DE/DX = 0.0 ! ! A31 A(5,6,7) 118.512 -DE/DX = 0.0 ! ! A32 A(5,6,13) 109.3776 -DE/DX = 0.0 ! ! A33 A(5,6,14) 106.6501 -DE/DX = 0.0 ! ! A34 A(7,6,13) 109.3802 -DE/DX = 0.0 ! ! A35 A(7,6,14) 106.6473 -DE/DX = 0.0 ! ! A36 A(13,6,14) 105.4407 -DE/DX = 0.0 ! ! A37 A(6,7,8) 118.5129 -DE/DX = 0.0 ! ! A38 A(6,7,11) 106.6477 -DE/DX = 0.0 ! ! A39 A(6,7,12) 109.3795 -DE/DX = 0.0 ! ! A40 A(8,7,11) 106.6496 -DE/DX = 0.0 ! ! A41 A(8,7,12) 109.3776 -DE/DX = 0.0 ! ! A42 A(11,7,12) 105.4405 -DE/DX = 0.0 ! ! A43 A(1,8,7) 118.5129 -DE/DX = 0.0 ! ! A44 A(1,8,9) 109.3795 -DE/DX = 0.0 ! ! A45 A(1,8,10) 106.6477 -DE/DX = 0.0 ! ! A46 A(7,8,9) 109.3776 -DE/DX = 0.0 ! ! A47 A(7,8,10) 106.6496 -DE/DX = 0.0 ! ! A48 A(9,8,10) 105.4405 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 83.0626 -DE/DX = 0.0 ! ! D2 D(8,1,2,21) -156.7554 -DE/DX = 0.0 ! ! D3 D(8,1,2,22) -43.1919 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) -156.7554 -DE/DX = 0.0 ! ! D5 D(23,1,2,21) -36.5734 -DE/DX = 0.0 ! ! D6 D(23,1,2,22) 76.9901 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -43.1919 -DE/DX = 0.0 ! ! D8 D(24,1,2,21) 76.9901 -DE/DX = 0.0 ! ! D9 D(24,1,2,22) -169.4464 -DE/DX = 0.0 ! ! D10 D(2,1,8,7) -83.062 -DE/DX = 0.0 ! ! D11 D(2,1,8,9) 43.1914 -DE/DX = 0.0 ! ! D12 D(2,1,8,10) 156.7544 -DE/DX = 0.0 ! ! D13 D(23,1,8,7) 156.7546 -DE/DX = 0.0 ! ! D14 D(23,1,8,9) -76.992 -DE/DX = 0.0 ! ! D15 D(23,1,8,10) 36.5709 -DE/DX = 0.0 ! ! D16 D(24,1,8,7) 43.1912 -DE/DX = 0.0 ! ! D17 D(24,1,8,9) 169.4447 -DE/DX = 0.0 ! ! D18 D(24,1,8,10) -76.9924 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -83.062 -DE/DX = 0.0 ! ! D20 D(1,2,3,19) 156.7544 -DE/DX = 0.0 ! ! D21 D(1,2,3,20) 43.1914 -DE/DX = 0.0 ! ! D22 D(21,2,3,4) 156.7546 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 36.5709 -DE/DX = 0.0 ! ! D24 D(21,2,3,20) -76.992 -DE/DX = 0.0 ! ! D25 D(22,2,3,4) 43.1912 -DE/DX = 0.0 ! ! D26 D(22,2,3,19) -76.9924 -DE/DX = 0.0 ! ! D27 D(22,2,3,20) 169.4447 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 83.0605 -DE/DX = 0.0 ! ! D29 D(2,3,4,17) -43.1939 -DE/DX = 0.0 ! ! D30 D(2,3,4,18) -156.7568 -DE/DX = 0.0 ! ! D31 D(19,3,4,5) -156.7568 -DE/DX = 0.0 ! ! D32 D(19,3,4,17) 76.9888 -DE/DX = 0.0 ! ! D33 D(19,3,4,18) -36.5741 -DE/DX = 0.0 ! ! D34 D(20,3,4,5) -43.1939 -DE/DX = 0.0 ! ! D35 D(20,3,4,17) -169.4482 -DE/DX = 0.0 ! ! D36 D(20,3,4,18) 76.9888 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -83.062 -DE/DX = 0.0 ! ! D38 D(3,4,5,15) 156.7546 -DE/DX = 0.0 ! ! D39 D(3,4,5,16) 43.1912 -DE/DX = 0.0 ! ! D40 D(17,4,5,6) 43.1914 -DE/DX = 0.0 ! ! D41 D(17,4,5,15) -76.992 -DE/DX = 0.0 ! ! D42 D(17,4,5,16) 169.4447 -DE/DX = 0.0 ! ! D43 D(18,4,5,6) 156.7544 -DE/DX = 0.0 ! ! D44 D(18,4,5,15) 36.5709 -DE/DX = 0.0 ! ! D45 D(18,4,5,16) -76.9924 -DE/DX = 0.0 ! ! D46 D(4,5,6,7) 83.0626 -DE/DX = 0.0 ! ! D47 D(4,5,6,13) -43.1919 -DE/DX = 0.0 ! ! D48 D(4,5,6,14) -156.7554 -DE/DX = 0.0 ! ! D49 D(15,5,6,7) -156.7554 -DE/DX = 0.0 ! ! D50 D(15,5,6,13) 76.9901 -DE/DX = 0.0 ! ! D51 D(15,5,6,14) -36.5734 -DE/DX = 0.0 ! ! D52 D(16,5,6,7) -43.1919 -DE/DX = 0.0 ! ! D53 D(16,5,6,13) -169.4464 -DE/DX = 0.0 ! ! D54 D(16,5,6,14) 76.9901 -DE/DX = 0.0 ! ! D55 D(5,6,7,8) -83.062 -DE/DX = 0.0 ! ! D56 D(5,6,7,11) 156.7544 -DE/DX = 0.0 ! ! D57 D(5,6,7,12) 43.1914 -DE/DX = 0.0 ! ! D58 D(13,6,7,8) 43.1912 -DE/DX = 0.0 ! ! D59 D(13,6,7,11) -76.9924 -DE/DX = 0.0 ! ! D60 D(13,6,7,12) 169.4447 -DE/DX = 0.0 ! ! D61 D(14,6,7,8) 156.7546 -DE/DX = 0.0 ! ! D62 D(14,6,7,11) 36.5709 -DE/DX = 0.0 ! ! D63 D(14,6,7,12) -76.992 -DE/DX = 0.0 ! ! D64 D(6,7,8,1) 83.0605 -DE/DX = 0.0 ! ! D65 D(6,7,8,9) -43.1939 -DE/DX = 0.0 ! ! D66 D(6,7,8,10) -156.7568 -DE/DX = 0.0 ! ! D67 D(11,7,8,1) -156.7568 -DE/DX = 0.0 ! ! D68 D(11,7,8,9) 76.9888 -DE/DX = 0.0 ! ! D69 D(11,7,8,10) -36.5741 -DE/DX = 0.0 ! ! D70 D(12,7,8,1) -43.1939 -DE/DX = 0.0 ! ! D71 D(12,7,8,9) -169.4482 -DE/DX = 0.0 ! ! D72 D(12,7,8,10) 76.9888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143797 0.064390 0.009026 2 6 0 0.005207 -0.157469 1.526362 3 6 0 1.266441 -0.050210 2.403076 4 6 0 2.188272 -1.278121 2.518024 5 6 0 3.231102 -1.520490 1.411404 6 6 0 2.783652 -2.236782 0.123984 7 6 0 2.108434 -1.405928 -0.982636 8 6 0 0.600610 -1.116092 -0.867688 9 1 0 0.076059 -2.030487 -0.551218 10 1 0 0.241225 -0.910016 -1.885188 11 1 0 2.252320 -1.956982 -1.922087 12 1 0 2.653573 -0.458577 -1.112155 13 1 0 2.138536 -3.089265 0.385748 14 1 0 3.686078 -2.678494 -0.320368 15 1 0 4.023880 -2.137731 1.855756 16 1 0 3.714243 -0.566826 1.149640 17 1 0 1.576023 -2.183550 2.647543 18 1 0 2.746600 -1.165723 3.457475 19 1 0 0.923612 0.182370 3.420576 20 1 0 1.858103 0.822263 2.086606 21 1 0 -0.698301 0.602678 1.892674 22 1 0 -0.486473 -1.124803 1.710585 23 1 0 -0.847899 0.363196 -0.357286 24 1 0 0.797452 0.930542 -0.175197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539719 0.000000 3 C 2.646684 1.539755 0.000000 4 C 3.503895 2.646701 1.539724 0.000000 5 C 3.742988 3.503917 2.646701 1.539755 0.000000 6 C 3.503917 3.742988 3.503895 2.646684 1.539719 7 C 2.646701 3.503895 3.742989 3.503902 2.646684 8 C 1.539755 2.646684 3.503902 3.742989 3.503895 9 H 2.169556 2.798134 3.750514 3.801019 3.750503 10 H 2.132371 3.501528 4.492164 4.828537 4.492167 11 H 3.501573 4.492167 4.828537 4.492164 3.501528 12 H 2.798127 3.750503 3.801019 3.750514 2.798134 13 H 3.750525 3.800989 3.750469 2.798092 2.169499 14 H 4.492179 4.828539 4.492178 3.501562 2.132373 15 H 4.828539 4.492179 3.501538 2.132366 1.098605 16 H 3.800989 3.750525 2.798165 2.169563 1.100646 17 H 3.750503 2.798127 2.169504 1.100648 2.169556 18 H 4.492167 3.501573 2.132369 1.098605 2.132371 19 H 3.501528 2.132371 1.098605 2.132369 3.501573 20 H 2.798134 2.169556 1.100648 2.169504 2.798127 21 H 2.132373 1.098605 2.132366 3.501538 4.492179 22 H 2.169499 1.100646 2.169563 2.798165 3.750525 23 H 1.098605 2.132373 3.501562 4.492178 4.828539 24 H 1.100646 2.169499 2.798092 3.750469 3.800989 6 7 8 9 10 6 C 0.000000 7 C 1.539755 0.000000 8 C 2.646701 1.539724 0.000000 9 H 2.798127 2.169504 1.100648 0.000000 10 H 3.501573 2.132369 1.098605 1.749918 0.000000 11 H 2.132371 1.098605 2.132369 2.573091 2.267598 12 H 2.169556 1.100648 2.169504 3.070689 2.573091 13 H 1.100646 2.169563 2.798165 2.500545 3.675060 14 H 1.098605 2.132366 3.501538 3.674975 4.176504 15 H 2.132373 3.501562 4.492178 4.624967 5.459892 16 H 2.169499 2.798092 3.750469 4.274530 4.624913 17 H 2.798134 3.750514 3.801019 3.536296 4.893794 18 H 3.501528 4.492164 4.828537 4.893794 5.906466 19 H 4.492167 4.828537 4.492164 4.624957 5.459862 20 H 3.750503 3.801019 3.750514 4.274573 4.624957 21 H 4.828539 4.492178 3.501562 3.675024 4.176505 22 H 3.800989 3.750469 2.798092 2.500492 3.674951 23 H 4.492179 3.501538 2.132366 2.573136 2.267542 24 H 3.750525 2.798165 2.169563 3.070748 2.573152 11 12 13 14 15 11 H 0.000000 12 H 1.749918 0.000000 13 H 2.573152 3.070748 0.000000 14 H 2.267542 2.573136 1.749920 0.000000 15 H 4.176505 3.675024 2.573104 2.267609 0.000000 16 H 3.674951 2.500492 3.070682 2.573104 1.749920 17 H 4.624957 4.274573 2.500492 3.675024 2.573136 18 H 5.459862 4.624957 3.674951 4.176505 2.267542 19 H 5.906466 4.893794 4.624913 5.459892 4.176504 20 H 4.893794 3.536296 4.274530 4.624967 3.674975 21 H 5.459892 4.624967 4.893763 5.906474 5.459872 22 H 4.624913 4.274530 3.536238 4.893763 4.624974 23 H 4.176504 3.674975 4.624974 5.459872 5.906474 24 H 3.675060 2.500545 4.274578 4.624974 4.893763 16 17 18 19 20 16 H 0.000000 17 H 3.070748 0.000000 18 H 2.573152 1.749918 0.000000 19 H 3.675060 2.573091 2.267598 0.000000 20 H 2.500545 3.070689 2.573091 1.749918 0.000000 21 H 4.624974 3.674975 4.176504 2.267542 2.573136 22 H 4.274578 2.500545 3.675060 2.573152 3.070748 23 H 4.893763 4.624967 5.459892 4.176505 3.675024 24 H 3.536238 4.274530 4.624913 3.674951 2.500492 21 22 23 24 21 H 0.000000 22 H 1.749920 0.000000 23 H 2.267609 2.573104 0.000000 24 H 2.573104 3.070682 1.749920 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729041 0.716175 0.282448 2 6 0 -1.729041 -0.716175 -0.282448 3 6 0 -0.716187 -1.729037 0.282426 4 6 0 0.716187 -1.729037 -0.282426 5 6 0 1.729041 -0.716175 0.282448 6 6 0 1.729041 0.716175 -0.282448 7 6 0 0.716187 1.729037 0.282426 8 6 0 -0.716187 1.729037 -0.282426 9 1 0 -0.676623 1.633563 -1.378211 10 1 0 -1.130169 2.728425 -0.090660 11 1 0 1.130169 2.728425 0.090660 12 1 0 0.676623 1.633563 1.378211 13 1 0 1.633551 0.676576 -1.378229 14 1 0 2.728428 1.130171 -0.090706 15 1 0 2.728428 -1.130171 0.090706 16 1 0 1.633551 -0.676576 1.378229 17 1 0 0.676623 -1.633563 -1.378211 18 1 0 1.130169 -2.728425 -0.090660 19 1 0 -1.130169 -2.728425 0.090660 20 1 0 -0.676623 -1.633563 1.378211 21 1 0 -2.728428 -1.130171 -0.090706 22 1 0 -1.633551 -0.676576 -1.378229 23 1 0 -2.728428 1.130171 0.090706 24 1 0 -1.633551 0.676576 1.378229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1152624 2.1152481 1.1704985 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B2) (B3) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (B2) (B3) (B1) (A) (B2) (B3) (B3) (B2) (B1) (B1) (A) (A) (B3) (B2) (A) (B1) (A) (B3) (B2) Virtual (A) (B1) (B2) (B3) (A) (B3) (B2) (A) (B1) (B2) (B3) (B1) (B2) (B3) (A) (B1) (B1) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B3) (B2) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (B1) (A) (B2) (B3) (B3) (B2) (A) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B2) (B3) (B1) (A) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (A) (B3) (B2) (B3) (B2) (A) (A) (B1) (B1) (B2) (B3) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B3) (B2) (A) (B1) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17302 -10.17297 -10.17297 -10.17284 -10.17284 Alpha occ. eigenvalues -- -10.17269 -10.17269 -10.17262 -0.80783 -0.76401 Alpha occ. eigenvalues -- -0.76400 -0.66936 -0.66935 -0.56745 -0.56744 Alpha occ. eigenvalues -- -0.54888 -0.46711 -0.44419 -0.44419 -0.41423 Alpha occ. eigenvalues -- -0.41422 -0.39437 -0.38173 -0.38171 -0.35623 Alpha occ. eigenvalues -- -0.32070 -0.32069 -0.32011 -0.32010 -0.31411 Alpha occ. eigenvalues -- -0.28648 -0.28648 Alpha virt. eigenvalues -- 0.07208 0.09922 0.11963 0.11963 0.14635 Alpha virt. eigenvalues -- 0.14902 0.14902 0.17259 0.17260 0.17503 Alpha virt. eigenvalues -- 0.17503 0.17907 0.20093 0.20093 0.20718 Alpha virt. eigenvalues -- 0.20719 0.22625 0.24182 0.24182 0.29349 Alpha virt. eigenvalues -- 0.29368 0.29369 0.34144 0.34144 0.46211 Alpha virt. eigenvalues -- 0.50473 0.53999 0.53999 0.55396 0.55397 Alpha virt. eigenvalues -- 0.56203 0.62272 0.62272 0.63846 0.63847 Alpha virt. eigenvalues -- 0.65357 0.72988 0.72990 0.75588 0.75588 Alpha virt. eigenvalues -- 0.76835 0.78903 0.79402 0.79402 0.83581 Alpha virt. eigenvalues -- 0.86136 0.86136 0.86698 0.87187 0.87188 Alpha virt. eigenvalues -- 0.91362 0.91362 0.94099 0.94099 0.96314 Alpha virt. eigenvalues -- 0.97391 0.97391 0.98817 0.98817 0.98981 Alpha virt. eigenvalues -- 0.99539 0.99539 1.01615 1.18688 1.18688 Alpha virt. eigenvalues -- 1.26722 1.26725 1.39972 1.39974 1.54309 Alpha virt. eigenvalues -- 1.54309 1.55996 1.66904 1.67036 1.67036 Alpha virt. eigenvalues -- 1.73206 1.73206 1.75154 1.77236 1.77238 Alpha virt. eigenvalues -- 1.85245 1.88644 1.88647 1.90580 1.90580 Alpha virt. eigenvalues -- 1.94485 2.01715 2.02069 2.02069 2.09050 Alpha virt. eigenvalues -- 2.12489 2.12489 2.18965 2.18965 2.27171 Alpha virt. eigenvalues -- 2.30307 2.30309 2.35714 2.39824 2.39825 Alpha virt. eigenvalues -- 2.40752 2.40752 2.45674 2.45675 2.63210 Alpha virt. eigenvalues -- 2.63211 2.65165 2.70028 2.70028 2.71310 Alpha virt. eigenvalues -- 2.71311 2.72190 4.06757 4.17968 4.17968 Alpha virt. eigenvalues -- 4.45874 4.45876 4.50607 4.58854 4.58855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994972 0.379743 -0.039053 -0.000179 0.002435 -0.000179 2 C 0.379743 4.994972 0.379738 -0.039052 -0.000179 0.002435 3 C -0.039053 0.379738 4.994972 0.379743 -0.039052 -0.000179 4 C -0.000179 -0.039052 0.379743 4.994972 0.379738 -0.039053 5 C 0.002435 -0.000179 -0.039052 0.379738 4.994972 0.379743 6 C -0.000179 0.002435 -0.000179 -0.039053 0.379743 4.994972 7 C -0.039052 -0.000179 0.002435 -0.000179 -0.039053 0.379738 8 C 0.379738 -0.039053 -0.000179 0.002435 -0.000179 -0.039052 9 H -0.041848 -0.007858 -0.000103 0.000000 -0.000103 -0.007858 10 H -0.036327 0.004826 -0.000083 -0.000031 -0.000083 0.004826 11 H 0.004826 -0.000083 -0.000031 -0.000083 0.004826 -0.036327 12 H -0.007858 -0.000103 0.000000 -0.000103 -0.007858 -0.041848 13 H -0.000103 0.000000 -0.000103 -0.007859 -0.041853 0.369283 14 H -0.000083 -0.000031 -0.000083 0.004826 -0.036325 0.367640 15 H -0.000031 -0.000083 0.004826 -0.036327 0.367640 -0.036325 16 H 0.000000 -0.000103 -0.007857 -0.041847 0.369283 -0.041853 17 H -0.000103 -0.007858 -0.041852 0.369283 -0.041848 -0.007858 18 H -0.000083 0.004826 -0.036325 0.367640 -0.036327 0.004826 19 H 0.004826 -0.036327 0.367640 -0.036325 0.004826 -0.000083 20 H -0.007858 -0.041848 0.369283 -0.041852 -0.007858 -0.000103 21 H -0.036325 0.367640 -0.036327 0.004826 -0.000083 -0.000031 22 H -0.041853 0.369283 -0.041847 -0.007857 -0.000103 0.000000 23 H 0.367640 -0.036325 0.004826 -0.000083 -0.000031 -0.000083 24 H 0.369283 -0.041853 -0.007859 -0.000103 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.039052 0.379738 -0.041848 -0.036327 0.004826 -0.007858 2 C -0.000179 -0.039053 -0.007858 0.004826 -0.000083 -0.000103 3 C 0.002435 -0.000179 -0.000103 -0.000083 -0.000031 0.000000 4 C -0.000179 0.002435 0.000000 -0.000031 -0.000083 -0.000103 5 C -0.039053 -0.000179 -0.000103 -0.000083 0.004826 -0.007858 6 C 0.379738 -0.039052 -0.007858 0.004826 -0.036327 -0.041848 7 C 4.994972 0.379743 -0.041852 -0.036325 0.367640 0.369283 8 C 0.379743 4.994972 0.369283 0.367640 -0.036325 -0.041852 9 H -0.041852 0.369283 0.618478 -0.037538 -0.000437 0.005749 10 H -0.036325 0.367640 -0.037538 0.624684 -0.008768 -0.000437 11 H 0.367640 -0.036325 -0.000437 -0.008768 0.624684 -0.037538 12 H 0.369283 -0.041852 0.005749 -0.000437 -0.037538 0.618478 13 H -0.041847 -0.007857 0.006473 0.000101 -0.000436 0.005748 14 H -0.036327 0.004826 0.000101 -0.000235 -0.008768 -0.000437 15 H 0.004826 -0.000083 -0.000006 0.000002 -0.000235 0.000101 16 H -0.007859 -0.000103 0.000051 -0.000006 0.000101 0.006473 17 H -0.000103 0.000000 0.000103 -0.000000 -0.000006 0.000051 18 H -0.000083 -0.000031 -0.000000 -0.000000 0.000002 -0.000006 19 H -0.000031 -0.000083 -0.000006 0.000002 -0.000000 -0.000000 20 H 0.000000 -0.000103 0.000051 -0.000006 -0.000000 0.000103 21 H -0.000083 0.004826 0.000101 -0.000235 0.000002 -0.000006 22 H -0.000103 -0.007859 0.006473 0.000101 -0.000006 0.000051 23 H 0.004826 -0.036327 -0.000437 -0.008768 -0.000235 0.000101 24 H -0.007857 -0.041847 0.005748 -0.000436 0.000101 0.006473 13 14 15 16 17 18 1 C -0.000103 -0.000083 -0.000031 0.000000 -0.000103 -0.000083 2 C 0.000000 -0.000031 -0.000083 -0.000103 -0.007858 0.004826 3 C -0.000103 -0.000083 0.004826 -0.007857 -0.041852 -0.036325 4 C -0.007859 0.004826 -0.036327 -0.041847 0.369283 0.367640 5 C -0.041853 -0.036325 0.367640 0.369283 -0.041848 -0.036327 6 C 0.369283 0.367640 -0.036325 -0.041853 -0.007858 0.004826 7 C -0.041847 -0.036327 0.004826 -0.007859 -0.000103 -0.000083 8 C -0.007857 0.004826 -0.000083 -0.000103 0.000000 -0.000031 9 H 0.006473 0.000101 -0.000006 0.000051 0.000103 -0.000000 10 H 0.000101 -0.000235 0.000002 -0.000006 -0.000000 -0.000000 11 H -0.000436 -0.008768 -0.000235 0.000101 -0.000006 0.000002 12 H 0.005748 -0.000437 0.000101 0.006473 0.000051 -0.000006 13 H 0.618477 -0.037537 -0.000437 0.005749 0.006473 0.000101 14 H -0.037537 0.624683 -0.008768 -0.000437 0.000101 -0.000235 15 H -0.000437 -0.008768 0.624683 -0.037537 -0.000437 -0.008768 16 H 0.005749 -0.000437 -0.037537 0.618477 0.005748 -0.000436 17 H 0.006473 0.000101 -0.000437 0.005748 0.618478 -0.037538 18 H 0.000101 -0.000235 -0.008768 -0.000436 -0.037538 0.624684 19 H -0.000006 0.000002 -0.000235 0.000101 -0.000437 -0.008768 20 H 0.000051 -0.000006 0.000101 0.006473 0.005749 -0.000437 21 H -0.000000 -0.000000 0.000002 -0.000006 0.000101 -0.000235 22 H 0.000103 -0.000000 -0.000006 0.000051 0.006473 0.000101 23 H -0.000006 0.000002 -0.000000 -0.000000 -0.000006 0.000002 24 H 0.000051 -0.000006 -0.000000 0.000103 0.000051 -0.000006 19 20 21 22 23 24 1 C 0.004826 -0.007858 -0.036325 -0.041853 0.367640 0.369283 2 C -0.036327 -0.041848 0.367640 0.369283 -0.036325 -0.041853 3 C 0.367640 0.369283 -0.036327 -0.041847 0.004826 -0.007859 4 C -0.036325 -0.041852 0.004826 -0.007857 -0.000083 -0.000103 5 C 0.004826 -0.007858 -0.000083 -0.000103 -0.000031 0.000000 6 C -0.000083 -0.000103 -0.000031 0.000000 -0.000083 -0.000103 7 C -0.000031 0.000000 -0.000083 -0.000103 0.004826 -0.007857 8 C -0.000083 -0.000103 0.004826 -0.007859 -0.036327 -0.041847 9 H -0.000006 0.000051 0.000101 0.006473 -0.000437 0.005748 10 H 0.000002 -0.000006 -0.000235 0.000101 -0.008768 -0.000436 11 H -0.000000 -0.000000 0.000002 -0.000006 -0.000235 0.000101 12 H -0.000000 0.000103 -0.000006 0.000051 0.000101 0.006473 13 H -0.000006 0.000051 -0.000000 0.000103 -0.000006 0.000051 14 H 0.000002 -0.000006 -0.000000 -0.000000 0.000002 -0.000006 15 H -0.000235 0.000101 0.000002 -0.000006 -0.000000 -0.000000 16 H 0.000101 0.006473 -0.000006 0.000051 -0.000000 0.000103 17 H -0.000437 0.005749 0.000101 0.006473 -0.000006 0.000051 18 H -0.008768 -0.000437 -0.000235 0.000101 0.000002 -0.000006 19 H 0.624684 -0.037538 -0.008768 -0.000436 -0.000235 0.000101 20 H -0.037538 0.618478 -0.000437 0.005748 0.000101 0.006473 21 H -0.008768 -0.000437 0.624683 -0.037537 -0.008768 -0.000437 22 H -0.000436 0.005748 -0.037537 0.618477 -0.000437 0.005749 23 H -0.000235 0.000101 -0.008768 -0.000437 0.624683 -0.037537 24 H 0.000101 0.006473 -0.000437 0.005749 -0.037537 0.618477 Mulliken charges: 1 1 C -0.252529 2 C -0.252529 3 C -0.252530 4 C -0.252530 5 C -0.252529 6 C -0.252529 7 C -0.252530 8 C -0.252530 9 H 0.125434 10 H 0.127095 11 H 0.127095 12 H 0.125434 13 H 0.125434 14 H 0.127096 15 H 0.127096 16 H 0.125434 17 H 0.125434 18 H 0.127095 19 H 0.127095 20 H 0.125434 21 H 0.127096 22 H 0.125434 23 H 0.127096 24 H 0.125434 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C 0.000001 3 C -0.000001 4 C -0.000001 5 C 0.000001 6 C 0.000001 7 C -0.000001 8 C -0.000001 Electronic spatial extent (au): = 1125.2148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0124 YY= -53.0125 ZZ= -52.9557 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0189 YY= -0.0189 ZZ= 0.0378 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -698.6085 YYYY= -698.6042 ZZZZ= -142.3905 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -232.8674 XXZZ= -145.4533 YYZZ= -145.4525 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.026986266768D+02 E-N=-1.531670880954D+03 KE= 3.112702327761D+02 Symmetry A KE= 8.013142530788D+01 Symmetry B1 KE= 7.534486370347D+01 Symmetry B2 KE= 7.789696801802D+01 Symmetry B3 KE= 7.789697574670D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 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 C,6,B6,5,A5,4,D4,0 C,1,B7,2,A6,3,D5,0 H,8,B8,1,A7,2,D6,0 H,8,B9,1,A8,2,D7,0 H,7,B10,8,A9,1,D8,0 H,7,B11,8,A10,1,D9,0 H,6,B12,7,A11,8,D10,0 H,6,B13,7,A12,8,D11,0 H,5,B14,6,A13,7,D12,0 H,5,B15,6,A14,7,D13,0 H,4,B16,5,A15,6,D14,0 H,4,B17,5,A16,6,D15,0 H,3,B18,4,A17,5,D16,0 H,3,B19,4,A18,5,D17,0 H,2,B20,1,A19,8,D18,0 H,2,B21,1,A20,8,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.53971947 B2=1.53975454 B3=1.53972404 B4=1.53975454 B5=1.53971947 B6=1.53975454 B7=1.53975454 B8=1.10064764 B9=1.09860452 B10=1.09860452 B11=1.10064764 B12=1.10064649 B13=1.09860472 B14=1.09860472 B15=1.10064649 B16=1.10064764 B17=1.09860452 B18=1.09860452 B19=1.10064764 B20=1.09860472 B21=1.10064649 B22=1.09860472 B23=1.10064649 A1=118.51195528 A2=118.51290629 A3=118.51290629 A4=118.51195528 A5=118.51195528 A6=118.51195528 A7=109.37952575 A8=106.64771623 A9=106.64957411 A10=109.37755263 A11=109.38017015 A12=106.64734144 A13=106.65013214 A14=109.37755491 A15=109.37952575 A16=106.64771623 A17=106.64957411 A18=109.37755263 A19=106.65013214 A20=109.37755491 A21=106.65013214 A22=109.37755491 D1=-83.06197635 D2=83.06050842 D3=-83.06197635 D4=83.06258748 D5=83.06258748 D6=43.19143571 D7=156.75438192 D8=-156.75680507 D9=-43.19385002 D10=43.19124557 D11=156.75457743 D12=-156.75540116 D13=-43.19188883 D14=43.19143571 D15=156.75438192 D16=-156.75680507 D17=-43.19385002 D18=-156.75540116 D19=-43.19188883 D20=-156.75540116 D21=-43.19188883 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H16\BESSELMAN\06-Oct-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H16 cyclooctane D2d \\0,1\C,0.1437972134,0.0643899384,0.0090261672\C,0.0052070554,-0.15746 93283,1.5263617544\C,1.2664414871,-0.0502099519,2.4030755994\C,2.18827 17355,-1.2781211761,2.5180239699\C,3.2311015416,-1.5204904543,1.411404 27\C,2.7836517215,-2.2367815026,0.1239836539\C,2.1084340329,-1.4059277 592,-0.9826360466\C,0.6006102763,-1.1160924597,-0.8676876771\H,0.07605 8776,-2.0304871711,-0.551217676\H,0.2412249812,-0.9100160139,-1.885187 8526\H,2.2523199446,-1.9569820611,-1.9220868967\H,2.6535725728,-0.4585 766994,-1.1121550343\H,2.1385359842,-3.0892649418,0.385747606\H,3.6860 780947,-2.6784944262,-0.3203682994\H,4.0238798867,-2.1377312183,1.8557 56224\H,3.714243214,-0.5668257055,1.1496403179\H,1.5760230702,-2.18355 01518,2.6475429575\H,2.7466002511,-1.1657233676,3.4574748203\H,0.92361 23549,0.1823700958,3.4205757746\H,1.8581031129,0.8222626755,2.08660559 83\H,-0.6983009593,0.6026780496,1.8926741365\H,-0.4864733727,-1.124803 1725,1.7105852216\H,-0.8478994902,0.363196248,-0.3572862155\H,0.797451 7064,0.930542473,-0.1751973\\Version=ES64L-G16RevC.01\State=1-A\HF=-31 4.4897003\RMSD=3.001e-09\RMSF=8.758e-07\Dipole=0.,0.,0.\Quadrupole=-0. 0027043,0.0150218,-0.0123174,0.0181592,-0.0044521,-0.007127\PG=D02 [X( C8H16)]\\@ The archive entry for this job was punched. ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 7 minutes 31.5 seconds. Elapsed time: 0 days 0 hours 7 minutes 32.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 6 10:01:13 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-13362/418832/Gau-13682.chk" --------------------- C8H16 cyclooctane D2d --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1437972134,0.0643899384,0.0090261672 C,0,0.0052070554,-0.1574693283,1.5263617544 C,0,1.2664414871,-0.0502099519,2.4030755994 C,0,2.1882717355,-1.2781211761,2.5180239699 C,0,3.2311015416,-1.5204904543,1.41140427 C,0,2.7836517215,-2.2367815026,0.1239836539 C,0,2.1084340329,-1.4059277592,-0.9826360466 C,0,0.6006102763,-1.1160924597,-0.8676876771 H,0,0.076058776,-2.0304871711,-0.551217676 H,0,0.2412249812,-0.9100160139,-1.8851878526 H,0,2.2523199446,-1.9569820611,-1.9220868967 H,0,2.6535725728,-0.4585766994,-1.1121550343 H,0,2.1385359842,-3.0892649418,0.385747606 H,0,3.6860780947,-2.6784944262,-0.3203682994 H,0,4.0238798867,-2.1377312183,1.855756224 H,0,3.714243214,-0.5668257055,1.1496403179 H,0,1.5760230702,-2.1835501518,2.6475429575 H,0,2.7466002511,-1.1657233676,3.4574748203 H,0,0.9236123549,0.1823700958,3.4205757746 H,0,1.8581031129,0.8222626755,2.0866055983 H,0,-0.6983009593,0.6026780496,1.8926741365 H,0,-0.4864733727,-1.1248031725,1.7105852216 H,0,-0.8478994902,0.363196248,-0.3572862155 H,0,0.7974517064,0.930542473,-0.1751973 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5398 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0986 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5398 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.0986 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.1006 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.0986 calculate D2E/DX2 analytically ! ! R10 R(3,20) 1.1006 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5398 calculate D2E/DX2 analytically ! ! R12 R(4,17) 1.1006 calculate D2E/DX2 analytically ! ! R13 R(4,18) 1.0986 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5397 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.0986 calculate D2E/DX2 analytically ! ! R16 R(5,16) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5398 calculate D2E/DX2 analytically ! ! R18 R(6,13) 1.1006 calculate D2E/DX2 analytically ! ! R19 R(6,14) 1.0986 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.5397 calculate D2E/DX2 analytically ! ! R21 R(7,11) 1.0986 calculate D2E/DX2 analytically ! ! R22 R(7,12) 1.1006 calculate D2E/DX2 analytically ! ! R23 R(8,9) 1.1006 calculate D2E/DX2 analytically ! ! R24 R(8,10) 1.0986 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 118.512 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 106.6501 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 109.3776 calculate D2E/DX2 analytically ! ! A4 A(8,1,23) 106.6473 calculate D2E/DX2 analytically ! ! A5 A(8,1,24) 109.3802 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 105.4407 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.512 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 106.6501 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 109.3776 calculate D2E/DX2 analytically ! ! A10 A(3,2,21) 106.6473 calculate D2E/DX2 analytically ! ! A11 A(3,2,22) 109.3802 calculate D2E/DX2 analytically ! ! A12 A(21,2,22) 105.4407 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.5129 calculate D2E/DX2 analytically ! ! A14 A(2,3,19) 106.6477 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 109.3795 calculate D2E/DX2 analytically ! ! A16 A(4,3,19) 106.6496 calculate D2E/DX2 analytically ! ! A17 A(4,3,20) 109.3776 calculate D2E/DX2 analytically ! ! A18 A(19,3,20) 105.4405 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.5129 calculate D2E/DX2 analytically ! ! A20 A(3,4,17) 109.3776 calculate D2E/DX2 analytically ! ! A21 A(3,4,18) 106.6496 calculate D2E/DX2 analytically ! ! A22 A(5,4,17) 109.3795 calculate D2E/DX2 analytically ! ! A23 A(5,4,18) 106.6477 calculate D2E/DX2 analytically ! ! A24 A(17,4,18) 105.4405 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.512 calculate D2E/DX2 analytically ! ! A26 A(4,5,15) 106.6473 calculate D2E/DX2 analytically ! ! A27 A(4,5,16) 109.3802 calculate D2E/DX2 analytically ! ! A28 A(6,5,15) 106.6501 calculate D2E/DX2 analytically ! ! A29 A(6,5,16) 109.3776 calculate D2E/DX2 analytically ! ! A30 A(15,5,16) 105.4407 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 118.512 calculate D2E/DX2 analytically ! ! A32 A(5,6,13) 109.3776 calculate D2E/DX2 analytically ! ! A33 A(5,6,14) 106.6501 calculate D2E/DX2 analytically ! ! A34 A(7,6,13) 109.3802 calculate D2E/DX2 analytically ! ! A35 A(7,6,14) 106.6473 calculate D2E/DX2 analytically ! ! A36 A(13,6,14) 105.4407 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 118.5129 calculate D2E/DX2 analytically ! ! A38 A(6,7,11) 106.6477 calculate D2E/DX2 analytically ! ! A39 A(6,7,12) 109.3795 calculate D2E/DX2 analytically ! ! A40 A(8,7,11) 106.6496 calculate D2E/DX2 analytically ! ! A41 A(8,7,12) 109.3776 calculate D2E/DX2 analytically ! ! A42 A(11,7,12) 105.4405 calculate D2E/DX2 analytically ! ! A43 A(1,8,7) 118.5129 calculate D2E/DX2 analytically ! ! A44 A(1,8,9) 109.3795 calculate D2E/DX2 analytically ! ! A45 A(1,8,10) 106.6477 calculate D2E/DX2 analytically ! ! A46 A(7,8,9) 109.3776 calculate D2E/DX2 analytically ! ! A47 A(7,8,10) 106.6496 calculate D2E/DX2 analytically ! ! A48 A(9,8,10) 105.4405 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 83.0626 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,21) -156.7554 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,22) -43.1919 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,3) -156.7554 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,21) -36.5734 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,22) 76.9901 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) -43.1919 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,21) 76.9901 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,22) -169.4464 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,7) -83.062 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,9) 43.1914 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,10) 156.7544 calculate D2E/DX2 analytically ! ! D13 D(23,1,8,7) 156.7546 calculate D2E/DX2 analytically ! ! D14 D(23,1,8,9) -76.992 calculate D2E/DX2 analytically ! ! D15 D(23,1,8,10) 36.5709 calculate D2E/DX2 analytically ! ! D16 D(24,1,8,7) 43.1912 calculate D2E/DX2 analytically ! ! D17 D(24,1,8,9) 169.4447 calculate D2E/DX2 analytically ! ! D18 D(24,1,8,10) -76.9924 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -83.062 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,19) 156.7544 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,20) 43.1914 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,4) 156.7546 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,19) 36.5709 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,20) -76.992 calculate D2E/DX2 analytically ! ! D25 D(22,2,3,4) 43.1912 calculate D2E/DX2 analytically ! ! D26 D(22,2,3,19) -76.9924 calculate D2E/DX2 analytically ! ! D27 D(22,2,3,20) 169.4447 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 83.0605 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,17) -43.1939 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,18) -156.7568 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,5) -156.7568 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,17) 76.9888 calculate D2E/DX2 analytically ! ! D33 D(19,3,4,18) -36.5741 calculate D2E/DX2 analytically ! ! D34 D(20,3,4,5) -43.1939 calculate D2E/DX2 analytically ! ! D35 D(20,3,4,17) -169.4482 calculate D2E/DX2 analytically ! ! D36 D(20,3,4,18) 76.9888 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -83.062 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,15) 156.7546 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,16) 43.1912 calculate D2E/DX2 analytically ! ! D40 D(17,4,5,6) 43.1914 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,15) -76.992 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,16) 169.4447 calculate D2E/DX2 analytically ! ! D43 D(18,4,5,6) 156.7544 calculate D2E/DX2 analytically ! ! D44 D(18,4,5,15) 36.5709 calculate D2E/DX2 analytically ! ! D45 D(18,4,5,16) -76.9924 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,7) 83.0626 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,13) -43.1919 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,14) -156.7554 calculate D2E/DX2 analytically ! ! D49 D(15,5,6,7) -156.7554 calculate D2E/DX2 analytically ! ! D50 D(15,5,6,13) 76.9901 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,14) -36.5734 calculate D2E/DX2 analytically ! ! D52 D(16,5,6,7) -43.1919 calculate D2E/DX2 analytically ! ! D53 D(16,5,6,13) -169.4464 calculate D2E/DX2 analytically ! ! D54 D(16,5,6,14) 76.9901 calculate D2E/DX2 analytically ! ! D55 D(5,6,7,8) -83.062 calculate D2E/DX2 analytically ! ! D56 D(5,6,7,11) 156.7544 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,12) 43.1914 calculate D2E/DX2 analytically ! ! D58 D(13,6,7,8) 43.1912 calculate D2E/DX2 analytically ! ! D59 D(13,6,7,11) -76.9924 calculate D2E/DX2 analytically ! ! D60 D(13,6,7,12) 169.4447 calculate D2E/DX2 analytically ! ! D61 D(14,6,7,8) 156.7546 calculate D2E/DX2 analytically ! ! D62 D(14,6,7,11) 36.5709 calculate D2E/DX2 analytically ! ! D63 D(14,6,7,12) -76.992 calculate D2E/DX2 analytically ! ! D64 D(6,7,8,1) 83.0605 calculate D2E/DX2 analytically ! ! D65 D(6,7,8,9) -43.1939 calculate D2E/DX2 analytically ! ! D66 D(6,7,8,10) -156.7568 calculate D2E/DX2 analytically ! ! D67 D(11,7,8,1) -156.7568 calculate D2E/DX2 analytically ! ! D68 D(11,7,8,9) 76.9888 calculate D2E/DX2 analytically ! ! D69 D(11,7,8,10) -36.5741 calculate D2E/DX2 analytically ! ! D70 D(12,7,8,1) -43.1939 calculate D2E/DX2 analytically ! ! D71 D(12,7,8,9) -169.4482 calculate D2E/DX2 analytically ! ! D72 D(12,7,8,10) 76.9888 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 0.143797 0.064390 0.009026 2 6 0 0.005207 -0.157469 1.526362 3 6 0 1.266441 -0.050210 2.403076 4 6 0 2.188272 -1.278121 2.518024 5 6 0 3.231102 -1.520490 1.411404 6 6 0 2.783652 -2.236782 0.123984 7 6 0 2.108434 -1.405928 -0.982636 8 6 0 0.600610 -1.116092 -0.867688 9 1 0 0.076059 -2.030487 -0.551218 10 1 0 0.241225 -0.910016 -1.885188 11 1 0 2.252320 -1.956982 -1.922087 12 1 0 2.653573 -0.458577 -1.112155 13 1 0 2.138536 -3.089265 0.385748 14 1 0 3.686078 -2.678494 -0.320368 15 1 0 4.023880 -2.137731 1.855756 16 1 0 3.714243 -0.566826 1.149640 17 1 0 1.576023 -2.183550 2.647543 18 1 0 2.746600 -1.165723 3.457475 19 1 0 0.923612 0.182370 3.420576 20 1 0 1.858103 0.822263 2.086606 21 1 0 -0.698301 0.602678 1.892674 22 1 0 -0.486473 -1.124803 1.710585 23 1 0 -0.847899 0.363196 -0.357286 24 1 0 0.797452 0.930542 -0.175197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539719 0.000000 3 C 2.646684 1.539755 0.000000 4 C 3.503895 2.646701 1.539724 0.000000 5 C 3.742988 3.503917 2.646701 1.539755 0.000000 6 C 3.503917 3.742988 3.503895 2.646684 1.539719 7 C 2.646701 3.503895 3.742989 3.503902 2.646684 8 C 1.539755 2.646684 3.503902 3.742989 3.503895 9 H 2.169556 2.798134 3.750514 3.801019 3.750503 10 H 2.132371 3.501528 4.492164 4.828537 4.492167 11 H 3.501573 4.492167 4.828537 4.492164 3.501528 12 H 2.798127 3.750503 3.801019 3.750514 2.798134 13 H 3.750525 3.800989 3.750469 2.798092 2.169499 14 H 4.492179 4.828539 4.492178 3.501562 2.132373 15 H 4.828539 4.492179 3.501538 2.132366 1.098605 16 H 3.800989 3.750525 2.798165 2.169563 1.100646 17 H 3.750503 2.798127 2.169504 1.100648 2.169556 18 H 4.492167 3.501573 2.132369 1.098605 2.132371 19 H 3.501528 2.132371 1.098605 2.132369 3.501573 20 H 2.798134 2.169556 1.100648 2.169504 2.798127 21 H 2.132373 1.098605 2.132366 3.501538 4.492179 22 H 2.169499 1.100646 2.169563 2.798165 3.750525 23 H 1.098605 2.132373 3.501562 4.492178 4.828539 24 H 1.100646 2.169499 2.798092 3.750469 3.800989 6 7 8 9 10 6 C 0.000000 7 C 1.539755 0.000000 8 C 2.646701 1.539724 0.000000 9 H 2.798127 2.169504 1.100648 0.000000 10 H 3.501573 2.132369 1.098605 1.749918 0.000000 11 H 2.132371 1.098605 2.132369 2.573091 2.267598 12 H 2.169556 1.100648 2.169504 3.070689 2.573091 13 H 1.100646 2.169563 2.798165 2.500545 3.675060 14 H 1.098605 2.132366 3.501538 3.674975 4.176504 15 H 2.132373 3.501562 4.492178 4.624967 5.459892 16 H 2.169499 2.798092 3.750469 4.274530 4.624913 17 H 2.798134 3.750514 3.801019 3.536296 4.893794 18 H 3.501528 4.492164 4.828537 4.893794 5.906466 19 H 4.492167 4.828537 4.492164 4.624957 5.459862 20 H 3.750503 3.801019 3.750514 4.274573 4.624957 21 H 4.828539 4.492178 3.501562 3.675024 4.176505 22 H 3.800989 3.750469 2.798092 2.500492 3.674951 23 H 4.492179 3.501538 2.132366 2.573136 2.267542 24 H 3.750525 2.798165 2.169563 3.070748 2.573152 11 12 13 14 15 11 H 0.000000 12 H 1.749918 0.000000 13 H 2.573152 3.070748 0.000000 14 H 2.267542 2.573136 1.749920 0.000000 15 H 4.176505 3.675024 2.573104 2.267609 0.000000 16 H 3.674951 2.500492 3.070682 2.573104 1.749920 17 H 4.624957 4.274573 2.500492 3.675024 2.573136 18 H 5.459862 4.624957 3.674951 4.176505 2.267542 19 H 5.906466 4.893794 4.624913 5.459892 4.176504 20 H 4.893794 3.536296 4.274530 4.624967 3.674975 21 H 5.459892 4.624967 4.893763 5.906474 5.459872 22 H 4.624913 4.274530 3.536238 4.893763 4.624974 23 H 4.176504 3.674975 4.624974 5.459872 5.906474 24 H 3.675060 2.500545 4.274578 4.624974 4.893763 16 17 18 19 20 16 H 0.000000 17 H 3.070748 0.000000 18 H 2.573152 1.749918 0.000000 19 H 3.675060 2.573091 2.267598 0.000000 20 H 2.500545 3.070689 2.573091 1.749918 0.000000 21 H 4.624974 3.674975 4.176504 2.267542 2.573136 22 H 4.274578 2.500545 3.675060 2.573152 3.070748 23 H 4.893763 4.624967 5.459892 4.176505 3.675024 24 H 3.536238 4.274530 4.624913 3.674951 2.500492 21 22 23 24 21 H 0.000000 22 H 1.749920 0.000000 23 H 2.267609 2.573104 0.000000 24 H 2.573104 3.070682 1.749920 0.000000 Stoichiometry C8H16 Framework group D2[X(C8H16)] Deg. of freedom 18 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729041 0.716175 0.282448 2 6 0 -1.729041 -0.716175 -0.282448 3 6 0 -0.716187 -1.729037 0.282426 4 6 0 0.716187 -1.729037 -0.282426 5 6 0 1.729041 -0.716175 0.282448 6 6 0 1.729041 0.716175 -0.282448 7 6 0 0.716187 1.729037 0.282426 8 6 0 -0.716187 1.729037 -0.282426 9 1 0 -0.676623 1.633563 -1.378211 10 1 0 -1.130169 2.728425 -0.090660 11 1 0 1.130169 2.728425 0.090660 12 1 0 0.676623 1.633563 1.378211 13 1 0 1.633551 0.676576 -1.378229 14 1 0 2.728428 1.130171 -0.090706 15 1 0 2.728428 -1.130171 0.090706 16 1 0 1.633551 -0.676576 1.378229 17 1 0 0.676623 -1.633563 -1.378211 18 1 0 1.130169 -2.728425 -0.090660 19 1 0 -1.130169 -2.728425 0.090660 20 1 0 -0.676623 -1.633563 1.378211 21 1 0 -2.728428 -1.130171 -0.090706 22 1 0 -1.633551 -0.676576 -1.378229 23 1 0 -2.728428 1.130171 0.090706 24 1 0 -1.633551 0.676576 1.378229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1152624 2.1152481 1.1704985 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of B3 symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.6986266768 Hartrees. NAtoms= 24 NActive= 24 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.64D-03 NBF= 38 38 38 38 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 38 38 38 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/418832/Gau-13682.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) (B2) (B3) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (B2) (B3) (B1) (A) (B2) (B3) (B3) (B2) (B1) (B1) (A) (A) (B3) (B2) (A) (B1) (A) (B3) (B2) Virtual (A) (B1) (B2) (B3) (A) (B3) (B2) (A) (B1) (B2) (B3) (B1) (B2) (B3) (A) (B1) (B1) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B3) (B2) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (B1) (A) (B2) (B3) (B3) (B2) (A) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B2) (B3) (B1) (A) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (A) (B3) (B2) (B3) (B2) (A) (A) (B1) (B1) (B2) (B3) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B3) (B2) (A) (B1) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) Keep R1 ints in memory in symmetry-blocked form, NReq=84548335. 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) = -314.489700256 A.U. after 1 cycles NFock= 1 Conv=0.43D-09 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 152 NOA= 32 NOB= 32 NVA= 120 NVB= 120 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 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=84558180. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.83D-14 4.76D-09 XBig12= 5.05D+01 3.55D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.83D-14 4.76D-09 XBig12= 2.68D+00 4.27D-01. 21 vectors produced by pass 2 Test12= 1.83D-14 4.76D-09 XBig12= 1.38D-01 4.52D-02. 21 vectors produced by pass 3 Test12= 1.83D-14 4.76D-09 XBig12= 4.94D-03 1.06D-02. 21 vectors produced by pass 4 Test12= 1.83D-14 4.76D-09 XBig12= 3.88D-05 7.97D-04. 21 vectors produced by pass 5 Test12= 1.83D-14 4.76D-09 XBig12= 2.22D-07 4.51D-05. 11 vectors produced by pass 6 Test12= 1.83D-14 4.76D-09 XBig12= 5.66D-10 2.71D-06. 4 vectors produced by pass 7 Test12= 1.83D-14 4.76D-09 XBig12= 6.58D-13 8.48D-08. 1 vectors produced by pass 8 Test12= 1.83D-14 4.76D-09 XBig12= 1.08D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.37D-15 Solved reduced A of dimension 142 with 21 vectors. Isotropic polarizability for W= 0.000000 81.74 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) (B2) (B3) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (B2) (B3) (B1) (A) (B2) (B3) (B3) (B2) (B1) (B1) (A) (A) (B3) (B2) (A) (B1) (A) (B3) (B2) Virtual (A) (B1) (B2) (B3) (A) (B3) (B2) (A) (B1) (B2) (B3) (B1) (B2) (B3) (A) (B1) (B1) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B3) (B2) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (B1) (A) (B2) (B3) (B3) (B2) (A) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B2) (B3) (B1) (A) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (A) (B3) (B2) (B3) (B2) (A) (A) (B1) (B1) (B2) (B3) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B3) (B2) (A) (B1) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17302 -10.17297 -10.17297 -10.17284 -10.17284 Alpha occ. eigenvalues -- -10.17269 -10.17269 -10.17262 -0.80783 -0.76401 Alpha occ. eigenvalues -- -0.76400 -0.66936 -0.66935 -0.56745 -0.56744 Alpha occ. eigenvalues -- -0.54888 -0.46711 -0.44419 -0.44419 -0.41423 Alpha occ. eigenvalues -- -0.41422 -0.39437 -0.38173 -0.38171 -0.35623 Alpha occ. eigenvalues -- -0.32070 -0.32069 -0.32011 -0.32010 -0.31411 Alpha occ. eigenvalues -- -0.28648 -0.28648 Alpha virt. eigenvalues -- 0.07208 0.09922 0.11963 0.11963 0.14635 Alpha virt. eigenvalues -- 0.14902 0.14902 0.17259 0.17260 0.17503 Alpha virt. eigenvalues -- 0.17503 0.17907 0.20093 0.20093 0.20718 Alpha virt. eigenvalues -- 0.20719 0.22625 0.24182 0.24182 0.29349 Alpha virt. eigenvalues -- 0.29368 0.29369 0.34144 0.34144 0.46211 Alpha virt. eigenvalues -- 0.50473 0.53999 0.53999 0.55396 0.55397 Alpha virt. eigenvalues -- 0.56203 0.62272 0.62272 0.63846 0.63847 Alpha virt. eigenvalues -- 0.65357 0.72988 0.72990 0.75588 0.75588 Alpha virt. eigenvalues -- 0.76835 0.78903 0.79402 0.79402 0.83581 Alpha virt. eigenvalues -- 0.86136 0.86136 0.86698 0.87187 0.87188 Alpha virt. eigenvalues -- 0.91362 0.91362 0.94099 0.94099 0.96314 Alpha virt. eigenvalues -- 0.97391 0.97391 0.98817 0.98817 0.98981 Alpha virt. eigenvalues -- 0.99539 0.99539 1.01615 1.18688 1.18688 Alpha virt. eigenvalues -- 1.26722 1.26725 1.39972 1.39974 1.54309 Alpha virt. eigenvalues -- 1.54309 1.55996 1.66904 1.67036 1.67036 Alpha virt. eigenvalues -- 1.73206 1.73206 1.75154 1.77236 1.77238 Alpha virt. eigenvalues -- 1.85245 1.88644 1.88647 1.90580 1.90580 Alpha virt. eigenvalues -- 1.94485 2.01715 2.02069 2.02069 2.09050 Alpha virt. eigenvalues -- 2.12489 2.12489 2.18965 2.18965 2.27171 Alpha virt. eigenvalues -- 2.30307 2.30309 2.35714 2.39824 2.39825 Alpha virt. eigenvalues -- 2.40752 2.40752 2.45674 2.45675 2.63210 Alpha virt. eigenvalues -- 2.63211 2.65165 2.70028 2.70028 2.71310 Alpha virt. eigenvalues -- 2.71311 2.72190 4.06757 4.17968 4.17968 Alpha virt. eigenvalues -- 4.45874 4.45876 4.50607 4.58854 4.58855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994972 0.379743 -0.039053 -0.000179 0.002435 -0.000179 2 C 0.379743 4.994972 0.379738 -0.039052 -0.000179 0.002435 3 C -0.039053 0.379738 4.994972 0.379743 -0.039052 -0.000179 4 C -0.000179 -0.039052 0.379743 4.994972 0.379738 -0.039053 5 C 0.002435 -0.000179 -0.039052 0.379738 4.994972 0.379743 6 C -0.000179 0.002435 -0.000179 -0.039053 0.379743 4.994972 7 C -0.039052 -0.000179 0.002435 -0.000179 -0.039053 0.379738 8 C 0.379738 -0.039053 -0.000179 0.002435 -0.000179 -0.039052 9 H -0.041848 -0.007858 -0.000103 0.000000 -0.000103 -0.007858 10 H -0.036327 0.004826 -0.000083 -0.000031 -0.000083 0.004826 11 H 0.004826 -0.000083 -0.000031 -0.000083 0.004826 -0.036327 12 H -0.007858 -0.000103 0.000000 -0.000103 -0.007858 -0.041848 13 H -0.000103 0.000000 -0.000103 -0.007859 -0.041853 0.369283 14 H -0.000083 -0.000031 -0.000083 0.004826 -0.036325 0.367640 15 H -0.000031 -0.000083 0.004826 -0.036327 0.367640 -0.036325 16 H 0.000000 -0.000103 -0.007857 -0.041847 0.369283 -0.041853 17 H -0.000103 -0.007858 -0.041852 0.369283 -0.041848 -0.007858 18 H -0.000083 0.004826 -0.036325 0.367640 -0.036327 0.004826 19 H 0.004826 -0.036327 0.367640 -0.036325 0.004826 -0.000083 20 H -0.007858 -0.041848 0.369283 -0.041852 -0.007858 -0.000103 21 H -0.036325 0.367640 -0.036327 0.004826 -0.000083 -0.000031 22 H -0.041853 0.369283 -0.041847 -0.007857 -0.000103 0.000000 23 H 0.367640 -0.036325 0.004826 -0.000083 -0.000031 -0.000083 24 H 0.369283 -0.041853 -0.007859 -0.000103 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.039052 0.379738 -0.041848 -0.036327 0.004826 -0.007858 2 C -0.000179 -0.039053 -0.007858 0.004826 -0.000083 -0.000103 3 C 0.002435 -0.000179 -0.000103 -0.000083 -0.000031 0.000000 4 C -0.000179 0.002435 0.000000 -0.000031 -0.000083 -0.000103 5 C -0.039053 -0.000179 -0.000103 -0.000083 0.004826 -0.007858 6 C 0.379738 -0.039052 -0.007858 0.004826 -0.036327 -0.041848 7 C 4.994972 0.379743 -0.041852 -0.036325 0.367640 0.369283 8 C 0.379743 4.994972 0.369283 0.367640 -0.036325 -0.041852 9 H -0.041852 0.369283 0.618478 -0.037538 -0.000437 0.005749 10 H -0.036325 0.367640 -0.037538 0.624684 -0.008768 -0.000437 11 H 0.367640 -0.036325 -0.000437 -0.008768 0.624684 -0.037538 12 H 0.369283 -0.041852 0.005749 -0.000437 -0.037538 0.618478 13 H -0.041847 -0.007857 0.006473 0.000101 -0.000436 0.005748 14 H -0.036327 0.004826 0.000101 -0.000235 -0.008768 -0.000437 15 H 0.004826 -0.000083 -0.000006 0.000002 -0.000235 0.000101 16 H -0.007859 -0.000103 0.000051 -0.000006 0.000101 0.006473 17 H -0.000103 0.000000 0.000103 -0.000000 -0.000006 0.000051 18 H -0.000083 -0.000031 -0.000000 -0.000000 0.000002 -0.000006 19 H -0.000031 -0.000083 -0.000006 0.000002 -0.000000 -0.000000 20 H 0.000000 -0.000103 0.000051 -0.000006 -0.000000 0.000103 21 H -0.000083 0.004826 0.000101 -0.000235 0.000002 -0.000006 22 H -0.000103 -0.007859 0.006473 0.000101 -0.000006 0.000051 23 H 0.004826 -0.036327 -0.000437 -0.008768 -0.000235 0.000101 24 H -0.007857 -0.041847 0.005748 -0.000436 0.000101 0.006473 13 14 15 16 17 18 1 C -0.000103 -0.000083 -0.000031 0.000000 -0.000103 -0.000083 2 C 0.000000 -0.000031 -0.000083 -0.000103 -0.007858 0.004826 3 C -0.000103 -0.000083 0.004826 -0.007857 -0.041852 -0.036325 4 C -0.007859 0.004826 -0.036327 -0.041847 0.369283 0.367640 5 C -0.041853 -0.036325 0.367640 0.369283 -0.041848 -0.036327 6 C 0.369283 0.367640 -0.036325 -0.041853 -0.007858 0.004826 7 C -0.041847 -0.036327 0.004826 -0.007859 -0.000103 -0.000083 8 C -0.007857 0.004826 -0.000083 -0.000103 0.000000 -0.000031 9 H 0.006473 0.000101 -0.000006 0.000051 0.000103 -0.000000 10 H 0.000101 -0.000235 0.000002 -0.000006 -0.000000 -0.000000 11 H -0.000436 -0.008768 -0.000235 0.000101 -0.000006 0.000002 12 H 0.005748 -0.000437 0.000101 0.006473 0.000051 -0.000006 13 H 0.618477 -0.037537 -0.000437 0.005749 0.006473 0.000101 14 H -0.037537 0.624683 -0.008768 -0.000437 0.000101 -0.000235 15 H -0.000437 -0.008768 0.624683 -0.037537 -0.000437 -0.008768 16 H 0.005749 -0.000437 -0.037537 0.618477 0.005748 -0.000436 17 H 0.006473 0.000101 -0.000437 0.005748 0.618478 -0.037538 18 H 0.000101 -0.000235 -0.008768 -0.000436 -0.037538 0.624684 19 H -0.000006 0.000002 -0.000235 0.000101 -0.000437 -0.008768 20 H 0.000051 -0.000006 0.000101 0.006473 0.005749 -0.000437 21 H -0.000000 -0.000000 0.000002 -0.000006 0.000101 -0.000235 22 H 0.000103 -0.000000 -0.000006 0.000051 0.006473 0.000101 23 H -0.000006 0.000002 -0.000000 -0.000000 -0.000006 0.000002 24 H 0.000051 -0.000006 -0.000000 0.000103 0.000051 -0.000006 19 20 21 22 23 24 1 C 0.004826 -0.007858 -0.036325 -0.041853 0.367640 0.369283 2 C -0.036327 -0.041848 0.367640 0.369283 -0.036325 -0.041853 3 C 0.367640 0.369283 -0.036327 -0.041847 0.004826 -0.007859 4 C -0.036325 -0.041852 0.004826 -0.007857 -0.000083 -0.000103 5 C 0.004826 -0.007858 -0.000083 -0.000103 -0.000031 0.000000 6 C -0.000083 -0.000103 -0.000031 0.000000 -0.000083 -0.000103 7 C -0.000031 0.000000 -0.000083 -0.000103 0.004826 -0.007857 8 C -0.000083 -0.000103 0.004826 -0.007859 -0.036327 -0.041847 9 H -0.000006 0.000051 0.000101 0.006473 -0.000437 0.005748 10 H 0.000002 -0.000006 -0.000235 0.000101 -0.008768 -0.000436 11 H -0.000000 -0.000000 0.000002 -0.000006 -0.000235 0.000101 12 H -0.000000 0.000103 -0.000006 0.000051 0.000101 0.006473 13 H -0.000006 0.000051 -0.000000 0.000103 -0.000006 0.000051 14 H 0.000002 -0.000006 -0.000000 -0.000000 0.000002 -0.000006 15 H -0.000235 0.000101 0.000002 -0.000006 -0.000000 -0.000000 16 H 0.000101 0.006473 -0.000006 0.000051 -0.000000 0.000103 17 H -0.000437 0.005749 0.000101 0.006473 -0.000006 0.000051 18 H -0.008768 -0.000437 -0.000235 0.000101 0.000002 -0.000006 19 H 0.624684 -0.037538 -0.008768 -0.000436 -0.000235 0.000101 20 H -0.037538 0.618478 -0.000437 0.005748 0.000101 0.006473 21 H -0.008768 -0.000437 0.624683 -0.037537 -0.008768 -0.000437 22 H -0.000436 0.005748 -0.037537 0.618477 -0.000437 0.005749 23 H -0.000235 0.000101 -0.008768 -0.000437 0.624683 -0.037537 24 H 0.000101 0.006473 -0.000437 0.005749 -0.037537 0.618477 Mulliken charges: 1 1 C -0.252529 2 C -0.252529 3 C -0.252530 4 C -0.252530 5 C -0.252529 6 C -0.252529 7 C -0.252530 8 C -0.252530 9 H 0.125434 10 H 0.127095 11 H 0.127095 12 H 0.125434 13 H 0.125434 14 H 0.127096 15 H 0.127096 16 H 0.125434 17 H 0.125434 18 H 0.127095 19 H 0.127095 20 H 0.125434 21 H 0.127096 22 H 0.125434 23 H 0.127096 24 H 0.125434 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C 0.000001 3 C -0.000001 4 C -0.000001 5 C 0.000001 6 C 0.000001 7 C -0.000001 8 C -0.000001 APT charges: 1 1 C 0.121719 2 C 0.121719 3 C 0.121723 4 C 0.121723 5 C 0.121719 6 C 0.121719 7 C 0.121723 8 C 0.121723 9 H -0.050848 10 H -0.070874 11 H -0.070874 12 H -0.050848 13 H -0.050847 14 H -0.070873 15 H -0.070873 16 H -0.050847 17 H -0.050848 18 H -0.070874 19 H -0.070874 20 H -0.050848 21 H -0.070873 22 H -0.050847 23 H -0.070873 24 H -0.050847 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C -0.000001 3 C 0.000001 4 C 0.000001 5 C -0.000001 6 C -0.000001 7 C 0.000001 8 C 0.000001 Electronic spatial extent (au): = 1125.2148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0124 YY= -53.0125 ZZ= -52.9557 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0189 YY= -0.0189 ZZ= 0.0378 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -698.6085 YYYY= -698.6042 ZZZZ= -142.3905 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -232.8674 XXZZ= -145.4533 YYZZ= -145.4525 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.026986266768D+02 E-N=-1.531670879462D+03 KE= 3.112702322860D+02 Symmetry A KE= 8.013142516881D+01 Symmetry B1 KE= 7.534486359464D+01 Symmetry B2 KE= 7.789696789660D+01 Symmetry B3 KE= 7.789697562596D+01 Exact polarizability: 86.617 -0.000 86.617 0.000 -0.000 71.974 Approx polarizability: 109.877 0.000 109.877 -0.000 0.000 112.670 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0014 -0.0009 -0.0005 5.3823 5.4405 21.1512 Low frequencies --- 61.0054 63.9138 282.1197 Diagonal vibrational polarizability: 1.0321701 1.0321696 1.1592025 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 B1 A B2 Frequencies -- 61.0054 63.9138 282.1196 Red. masses -- 2.0915 2.0934 1.6274 Frc consts -- 0.0046 0.0050 0.0763 IR Inten -- 0.0000 0.0000 0.0272 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.08 -0.07 0.03 -0.08 -0.04 -0.04 -0.04 2 6 -0.07 -0.03 0.08 -0.07 -0.03 0.08 0.04 -0.04 -0.04 3 6 -0.03 -0.07 -0.08 0.03 0.07 0.08 0.04 0.03 0.09 4 6 -0.03 0.07 -0.08 -0.03 0.07 -0.08 -0.04 0.03 -0.09 5 6 -0.07 0.03 0.08 0.07 -0.03 -0.08 -0.04 -0.04 0.04 6 6 0.07 0.03 0.08 0.07 0.03 0.08 0.04 -0.04 0.04 7 6 0.03 0.07 -0.08 -0.03 -0.07 0.08 0.04 0.03 -0.09 8 6 0.03 -0.07 -0.08 0.03 -0.07 -0.08 -0.04 0.03 0.09 9 1 0.02 -0.23 -0.07 0.15 -0.18 -0.07 -0.15 0.24 0.06 10 1 -0.00 -0.05 -0.23 0.04 -0.04 -0.23 -0.02 -0.01 0.32 11 1 -0.00 0.05 -0.23 -0.04 -0.04 0.23 0.02 -0.01 -0.32 12 1 0.02 0.23 -0.07 -0.15 -0.18 0.07 0.15 0.24 -0.06 13 1 0.23 0.02 0.07 0.18 0.15 0.07 0.15 -0.06 0.03 14 1 0.05 -0.00 0.23 0.04 0.04 0.23 0.02 -0.05 0.13 15 1 -0.05 -0.00 0.23 0.04 -0.04 -0.23 -0.02 -0.05 0.13 16 1 -0.23 0.02 0.07 0.18 -0.15 -0.07 -0.15 -0.06 0.03 17 1 -0.02 0.23 -0.07 -0.15 0.18 -0.07 -0.15 0.24 -0.06 18 1 0.00 0.05 -0.23 -0.04 0.04 -0.23 -0.02 -0.01 -0.32 19 1 0.00 -0.05 -0.23 0.04 0.04 0.23 0.02 -0.01 0.32 20 1 -0.02 -0.23 -0.07 0.15 0.18 0.07 0.15 0.24 0.06 21 1 -0.05 0.00 0.23 -0.04 -0.04 0.23 0.02 -0.05 -0.13 22 1 -0.23 -0.02 0.07 -0.18 -0.15 0.07 0.15 -0.06 -0.03 23 1 0.05 0.00 0.23 -0.04 0.04 -0.23 -0.02 -0.05 -0.13 24 1 0.23 -0.02 0.07 -0.18 0.15 -0.07 -0.15 -0.06 -0.03 4 5 6 B3 B1 A Frequencies -- 282.1271 299.4286 299.7062 Red. masses -- 1.6274 4.0659 4.0536 Frc consts -- 0.0763 0.2148 0.2145 IR Inten -- 0.0272 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.09 -0.08 0.15 0.09 0.16 0.05 -0.09 2 6 0.03 0.04 -0.09 0.08 0.15 0.09 0.16 -0.05 0.09 3 6 -0.04 0.04 0.04 0.15 0.08 -0.09 0.05 -0.16 0.09 4 6 -0.04 -0.04 0.04 0.15 -0.08 -0.09 -0.05 -0.16 -0.09 5 6 0.03 -0.04 -0.09 0.08 -0.15 0.09 -0.16 -0.05 -0.09 6 6 0.03 0.04 0.09 -0.08 -0.15 0.09 -0.16 0.05 0.09 7 6 -0.04 0.04 -0.04 -0.15 -0.08 -0.09 -0.05 0.16 0.09 8 6 -0.04 -0.04 -0.04 -0.15 0.08 -0.09 0.05 0.16 -0.09 9 1 -0.06 -0.15 -0.03 -0.22 -0.02 -0.08 0.17 0.14 -0.08 10 1 -0.05 -0.02 -0.13 -0.03 0.13 -0.13 -0.07 0.12 -0.13 11 1 -0.05 0.02 -0.13 -0.03 -0.13 -0.13 0.07 0.12 0.13 12 1 -0.06 0.15 -0.03 -0.22 0.02 -0.08 -0.17 0.14 0.08 13 1 0.24 0.15 0.06 0.02 -0.22 0.08 -0.14 0.17 0.08 14 1 -0.01 0.02 0.32 -0.13 -0.03 0.13 -0.12 -0.07 0.13 15 1 -0.01 -0.02 -0.32 0.13 -0.03 0.13 -0.12 0.07 -0.13 16 1 0.24 -0.15 -0.06 -0.02 -0.22 0.08 -0.14 -0.17 -0.08 17 1 -0.06 -0.15 0.03 0.22 0.02 -0.08 -0.17 -0.14 -0.08 18 1 -0.05 -0.02 0.13 0.03 -0.13 -0.13 0.07 -0.12 -0.13 19 1 -0.05 0.02 0.13 0.03 0.13 -0.13 -0.07 -0.12 0.13 20 1 -0.06 0.15 0.03 0.22 -0.02 -0.08 0.17 -0.14 0.08 21 1 -0.01 0.02 -0.32 0.13 0.03 0.13 0.12 0.07 0.13 22 1 0.24 0.15 -0.06 -0.02 0.22 0.08 0.14 -0.17 0.08 23 1 -0.01 -0.02 0.32 -0.13 0.03 0.13 0.12 -0.07 -0.13 24 1 0.24 -0.15 0.06 0.02 0.22 0.08 0.14 0.17 -0.08 7 8 9 A B3 B2 Frequencies -- 346.6187 433.8479 433.8515 Red. masses -- 1.6268 1.7982 1.7982 Frc consts -- 0.1152 0.1994 0.1994 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.05 -0.05 -0.01 0.02 0.09 -0.05 -0.05 2 6 -0.06 -0.03 0.05 -0.05 0.01 -0.02 -0.09 -0.05 -0.05 3 6 -0.03 -0.06 -0.05 0.05 0.09 -0.05 -0.01 0.05 -0.02 4 6 0.03 -0.06 0.05 0.05 -0.09 -0.05 0.01 0.05 0.02 5 6 0.06 -0.03 -0.05 -0.05 -0.01 -0.02 0.09 -0.05 0.05 6 6 0.06 0.03 0.05 -0.05 0.01 0.02 -0.09 -0.05 0.05 7 6 0.03 0.06 -0.05 0.05 0.09 0.05 -0.01 0.05 0.02 8 6 -0.03 0.06 0.05 0.05 -0.09 0.05 0.01 0.05 -0.02 9 1 -0.10 0.23 0.03 0.18 -0.32 0.07 0.04 0.18 -0.03 10 1 -0.01 0.03 0.23 0.01 -0.06 -0.22 -0.05 0.01 0.09 11 1 0.01 0.03 -0.23 0.01 0.06 -0.22 0.05 0.01 -0.09 12 1 0.10 0.23 -0.03 0.18 0.32 0.07 -0.04 0.18 0.03 13 1 0.23 0.10 0.03 -0.18 0.04 0.03 -0.32 -0.18 0.07 14 1 0.03 0.01 0.23 -0.01 -0.05 -0.09 -0.06 -0.01 -0.22 15 1 0.03 -0.01 -0.23 -0.01 0.05 0.09 0.06 -0.01 -0.22 16 1 0.23 -0.10 -0.03 -0.18 -0.04 -0.03 0.32 -0.18 0.07 17 1 0.10 -0.23 0.03 0.18 -0.32 -0.07 0.04 0.18 0.03 18 1 0.01 -0.03 0.23 0.01 -0.06 0.22 -0.05 0.01 -0.09 19 1 -0.01 -0.03 -0.23 0.01 0.06 0.22 0.05 0.01 0.09 20 1 -0.10 -0.23 -0.03 0.18 0.32 -0.07 -0.04 0.18 -0.03 21 1 -0.03 -0.01 0.23 -0.01 -0.05 0.09 -0.06 -0.01 0.22 22 1 -0.23 -0.10 0.03 -0.18 0.04 -0.03 -0.32 -0.18 -0.07 23 1 -0.03 0.01 -0.23 -0.01 0.05 -0.09 0.06 -0.01 0.22 24 1 -0.23 0.10 -0.03 -0.18 -0.04 0.03 0.32 -0.18 -0.07 10 11 12 B1 A B2 Frequencies -- 440.1941 671.3289 780.3740 Red. masses -- 1.3419 2.8402 2.3517 Frc consts -- 0.1532 0.7542 0.8438 IR Inten -- 0.0946 0.0000 2.0416 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.01 0.13 -0.05 -0.05 -0.08 -0.07 0.02 2 6 -0.06 -0.02 -0.01 0.13 0.05 0.05 0.08 -0.07 0.02 3 6 0.02 0.06 -0.01 0.05 0.13 -0.05 0.08 0.10 -0.04 4 6 0.02 -0.06 -0.01 -0.05 0.13 0.05 -0.08 0.10 0.04 5 6 -0.06 0.02 -0.01 -0.13 0.05 -0.05 -0.08 -0.07 -0.02 6 6 0.06 0.02 -0.01 -0.13 -0.05 0.05 0.08 -0.07 -0.02 7 6 -0.02 -0.06 -0.01 -0.05 -0.13 -0.05 0.08 0.10 0.04 8 6 -0.02 0.06 -0.01 0.05 -0.13 0.05 -0.08 0.10 -0.04 9 1 -0.11 0.25 -0.03 -0.03 0.07 0.03 -0.01 -0.12 -0.02 10 1 -0.01 0.02 0.21 0.07 -0.16 0.26 -0.16 0.11 -0.26 11 1 -0.01 -0.02 0.21 -0.07 -0.16 -0.26 0.16 0.11 0.26 12 1 -0.11 -0.25 -0.03 0.03 0.07 -0.03 0.01 -0.12 0.02 13 1 0.25 0.11 -0.03 0.07 0.03 0.03 0.01 -0.14 -0.01 14 1 0.02 0.01 0.21 -0.16 -0.07 0.26 0.16 -0.21 -0.11 15 1 -0.02 0.01 0.21 -0.16 0.07 -0.26 -0.16 -0.21 -0.11 16 1 -0.25 0.11 -0.03 0.07 -0.03 -0.03 -0.01 -0.14 -0.01 17 1 0.11 -0.25 -0.03 0.03 -0.07 0.03 -0.01 -0.12 0.02 18 1 0.01 -0.02 0.21 -0.07 0.16 0.26 -0.16 0.11 0.26 19 1 0.01 0.02 0.21 0.07 0.16 -0.26 0.16 0.11 -0.26 20 1 0.11 0.25 -0.03 -0.03 -0.07 -0.03 0.01 -0.12 -0.02 21 1 -0.02 -0.01 0.21 0.16 0.07 0.26 0.16 -0.21 0.11 22 1 -0.25 -0.11 -0.03 -0.07 -0.03 0.03 0.01 -0.14 0.01 23 1 0.02 -0.01 0.21 0.16 -0.07 -0.26 -0.16 -0.21 0.11 24 1 0.25 -0.11 -0.03 -0.07 0.03 -0.03 -0.01 -0.14 0.01 13 14 15 B3 A B1 Frequencies -- 780.3799 813.4895 813.9503 Red. masses -- 2.3517 1.3439 1.3441 Frc consts -- 0.8438 0.5240 0.5247 IR Inten -- 2.0417 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.04 -0.03 0.00 -0.05 0.03 -0.02 0.05 2 6 0.10 0.08 0.04 -0.03 -0.00 0.05 -0.03 -0.02 0.05 3 6 -0.07 0.08 -0.02 0.00 0.03 0.05 -0.02 -0.03 -0.05 4 6 -0.07 -0.08 -0.02 -0.00 0.03 -0.05 -0.02 0.03 -0.05 5 6 0.10 -0.08 0.04 0.03 -0.00 -0.05 -0.03 0.02 0.05 6 6 0.10 0.08 -0.04 0.03 0.00 0.05 0.03 0.02 0.05 7 6 -0.07 0.08 0.02 -0.00 -0.03 0.05 0.02 0.03 -0.05 8 6 -0.07 -0.08 0.02 0.00 -0.03 -0.05 0.02 -0.03 -0.05 9 1 -0.14 -0.01 0.01 0.03 0.25 -0.07 -0.20 0.16 -0.07 10 1 -0.21 -0.16 0.11 0.05 -0.06 0.21 0.01 -0.08 0.21 11 1 -0.21 0.16 0.11 -0.05 -0.06 -0.21 0.01 0.08 0.21 12 1 -0.14 0.01 0.01 -0.03 0.25 0.07 -0.20 -0.16 -0.07 13 1 -0.12 0.01 -0.02 -0.25 0.03 0.07 -0.16 -0.20 0.07 14 1 0.11 0.16 -0.26 0.06 0.05 -0.21 0.08 0.01 -0.21 15 1 0.11 -0.16 0.26 0.06 -0.05 0.21 -0.08 0.01 -0.21 16 1 -0.12 -0.01 0.02 -0.25 -0.03 -0.07 0.16 -0.20 0.07 17 1 -0.14 -0.01 -0.01 -0.03 -0.25 -0.07 0.20 -0.16 -0.07 18 1 -0.21 -0.16 -0.11 -0.05 0.06 0.21 -0.01 0.08 0.21 19 1 -0.21 0.16 -0.11 0.05 0.06 -0.21 -0.01 -0.08 0.21 20 1 -0.14 0.01 -0.01 0.03 -0.25 0.07 0.20 0.16 -0.07 21 1 0.11 0.16 0.26 -0.06 -0.05 -0.21 -0.08 -0.01 -0.21 22 1 -0.12 0.01 0.02 0.25 -0.03 0.07 0.16 0.20 0.07 23 1 0.11 -0.16 -0.26 -0.06 0.05 0.21 0.08 -0.01 -0.21 24 1 -0.12 -0.01 -0.02 0.25 0.03 -0.07 -0.16 0.20 0.07 16 17 18 B3 B2 B3 Frequencies -- 880.3375 880.3417 975.9992 Red. masses -- 1.9250 1.9250 1.5315 Frc consts -- 0.8790 0.8790 0.8596 IR Inten -- 0.0000 0.0000 1.5269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.02 0.09 -0.07 0.04 0.01 0.01 0.10 2 6 -0.07 0.04 0.02 -0.09 -0.07 0.04 0.01 -0.01 -0.10 3 6 0.07 0.09 0.04 -0.04 0.07 0.02 0.02 -0.01 0.04 4 6 0.07 -0.09 0.04 0.04 0.07 -0.02 0.02 0.01 0.04 5 6 -0.07 -0.04 0.02 0.09 -0.07 -0.04 0.01 0.01 -0.10 6 6 -0.07 0.04 -0.02 -0.09 -0.07 -0.04 0.01 -0.01 0.10 7 6 0.07 0.09 -0.04 -0.04 0.07 -0.02 0.02 -0.01 -0.04 8 6 0.07 -0.09 -0.04 0.04 0.07 0.02 0.02 0.01 -0.04 9 1 -0.08 0.24 -0.08 0.07 -0.09 0.03 -0.31 -0.03 -0.05 10 1 0.02 -0.17 0.29 -0.13 0.02 -0.12 0.14 0.04 0.07 11 1 0.02 0.17 0.29 0.13 0.02 0.12 0.14 -0.04 0.07 12 1 -0.08 -0.24 -0.08 -0.07 -0.09 -0.03 -0.31 0.03 -0.05 13 1 0.09 0.07 -0.03 0.24 0.08 -0.08 -0.26 0.03 0.12 14 1 -0.02 -0.13 0.12 -0.17 -0.02 0.29 0.06 -0.04 -0.16 15 1 -0.02 0.13 -0.12 0.17 -0.02 0.29 0.06 0.04 0.16 16 1 0.09 -0.07 0.03 -0.24 0.08 -0.08 -0.26 -0.03 -0.12 17 1 -0.08 0.24 0.08 0.07 -0.09 -0.03 -0.31 -0.03 0.05 18 1 0.02 -0.17 -0.29 -0.13 0.02 0.12 0.14 0.04 -0.07 19 1 0.02 0.17 -0.29 0.13 0.02 -0.12 0.14 -0.04 -0.07 20 1 -0.08 -0.24 0.08 -0.07 -0.09 0.03 -0.31 0.03 0.05 21 1 -0.02 -0.13 -0.12 -0.17 -0.02 -0.29 0.06 -0.04 0.16 22 1 0.09 0.07 0.03 0.24 0.08 0.08 -0.26 0.03 -0.12 23 1 -0.02 0.13 0.12 0.17 -0.02 -0.29 0.06 0.04 -0.16 24 1 0.09 -0.07 -0.03 -0.24 0.08 0.08 -0.26 -0.03 0.12 19 20 21 B2 A B1 Frequencies -- 975.9997 1002.6314 1002.6779 Red. masses -- 1.5315 2.6934 2.6900 Frc consts -- 0.8596 1.5953 1.5934 IR Inten -- 1.5271 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.01 0.13 0.06 0.09 0.08 -0.06 2 6 -0.01 0.02 -0.04 -0.01 -0.13 -0.06 -0.09 0.08 -0.06 3 6 -0.01 0.01 0.10 0.13 0.01 -0.06 0.08 -0.09 0.06 4 6 0.01 0.01 -0.10 -0.13 0.01 0.06 0.08 0.09 0.06 5 6 0.01 0.02 0.04 0.01 -0.13 0.06 -0.09 -0.08 -0.06 6 6 -0.01 0.02 0.04 0.01 0.13 -0.06 0.09 -0.08 -0.06 7 6 -0.01 0.01 -0.10 -0.13 -0.01 -0.06 -0.08 0.09 0.06 8 6 0.01 0.01 0.10 0.13 -0.01 0.06 -0.08 -0.09 0.06 9 1 -0.03 -0.26 0.12 0.12 0.03 0.06 -0.11 -0.07 0.06 10 1 0.04 0.06 -0.16 0.28 0.06 0.06 -0.24 -0.16 0.06 11 1 -0.04 0.06 0.16 -0.28 0.06 -0.06 -0.24 0.16 0.06 12 1 0.03 -0.26 -0.12 -0.12 0.03 -0.06 -0.11 0.07 0.06 13 1 0.03 -0.31 0.05 -0.03 0.12 -0.06 0.07 -0.11 -0.05 14 1 -0.04 0.14 -0.07 -0.06 0.28 -0.06 0.16 -0.24 -0.06 15 1 0.04 0.14 -0.07 -0.06 -0.28 0.06 -0.16 -0.24 -0.06 16 1 -0.03 -0.31 0.05 -0.03 -0.12 0.06 -0.07 -0.11 -0.05 17 1 -0.03 -0.26 -0.12 -0.12 -0.03 0.06 0.11 0.07 0.06 18 1 0.04 0.06 0.16 -0.28 -0.06 0.06 0.24 0.16 0.06 19 1 -0.04 0.06 -0.16 0.28 -0.06 -0.06 0.24 -0.16 0.06 20 1 0.03 -0.26 0.12 0.12 -0.03 -0.06 0.11 -0.07 0.06 21 1 -0.04 0.14 0.07 0.06 -0.28 -0.06 -0.16 0.24 -0.06 22 1 0.03 -0.31 -0.05 0.03 -0.12 -0.06 -0.07 0.11 -0.05 23 1 0.04 0.14 0.07 0.06 0.28 0.06 0.16 0.24 -0.06 24 1 -0.03 -0.31 -0.05 0.03 0.12 0.06 0.07 0.11 -0.05 22 23 24 B1 B1 A Frequencies -- 1060.0180 1112.3385 1118.8393 Red. masses -- 2.5105 1.0168 2.3193 Frc consts -- 1.6620 0.7412 1.7106 IR Inten -- 5.9120 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.05 0.02 0.00 0.01 -0.00 0.05 0.11 -0.00 2 6 -0.12 -0.05 0.02 -0.00 0.01 -0.00 0.05 -0.11 0.00 3 6 0.05 0.12 0.02 -0.01 0.00 -0.00 -0.11 0.05 -0.00 4 6 0.05 -0.12 0.02 -0.01 -0.00 -0.00 0.11 0.05 0.00 5 6 -0.12 0.05 0.02 -0.00 -0.01 -0.00 -0.05 -0.11 -0.00 6 6 0.12 0.05 0.02 0.00 -0.01 -0.00 -0.05 0.11 0.00 7 6 -0.05 -0.12 0.02 0.01 -0.00 -0.00 0.11 -0.05 -0.00 8 6 -0.05 0.12 0.02 0.01 0.00 -0.00 -0.11 -0.05 0.00 9 1 0.06 -0.15 0.04 -0.31 -0.13 -0.00 -0.31 -0.13 0.00 10 1 -0.07 0.16 -0.23 0.11 0.05 0.00 0.02 0.01 -0.00 11 1 -0.07 -0.16 -0.23 0.11 -0.05 0.00 -0.02 0.01 0.00 12 1 0.06 0.15 0.04 -0.31 0.13 -0.00 0.31 -0.13 -0.00 13 1 -0.15 -0.06 0.04 -0.13 0.31 -0.00 -0.13 0.31 0.00 14 1 0.16 0.07 -0.23 0.05 -0.11 0.00 0.01 -0.02 -0.00 15 1 -0.16 0.07 -0.23 -0.05 -0.11 0.00 0.01 0.02 0.00 16 1 0.15 -0.06 0.04 0.13 0.31 -0.00 -0.13 -0.31 -0.00 17 1 -0.06 0.15 0.04 0.31 0.13 -0.00 0.31 0.13 0.00 18 1 0.07 -0.16 -0.23 -0.11 -0.05 0.00 -0.02 -0.01 -0.00 19 1 0.07 0.16 -0.23 -0.11 0.05 0.00 0.02 -0.01 0.00 20 1 -0.06 -0.15 0.04 0.31 -0.13 -0.00 -0.31 0.13 -0.00 21 1 -0.16 -0.07 -0.23 -0.05 0.11 0.00 -0.01 0.02 -0.00 22 1 0.15 0.06 0.04 0.13 -0.31 -0.00 0.13 -0.31 0.00 23 1 0.16 -0.07 -0.23 0.05 0.11 0.00 -0.01 -0.02 0.00 24 1 -0.15 0.06 0.04 -0.13 -0.31 -0.00 0.13 0.31 -0.00 25 26 27 B3 B2 A Frequencies -- 1126.0944 1126.0947 1175.8689 Red. masses -- 2.2488 2.2489 2.5083 Frc consts -- 1.6802 1.6802 2.0434 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 0.02 0.07 0.03 -0.04 0.01 -0.00 0.13 2 6 0.03 -0.14 -0.02 -0.07 0.03 -0.04 0.01 0.00 -0.13 3 6 -0.03 0.07 -0.04 0.14 -0.03 -0.02 0.00 0.01 0.13 4 6 -0.03 -0.07 -0.04 -0.14 -0.03 0.02 -0.00 0.01 -0.13 5 6 0.03 0.14 -0.02 0.07 0.03 0.04 -0.01 0.00 0.13 6 6 0.03 -0.14 0.02 -0.07 0.03 0.04 -0.01 -0.00 -0.13 7 6 -0.03 0.07 0.04 0.14 -0.03 0.02 -0.00 -0.01 0.13 8 6 -0.03 -0.07 0.04 -0.14 -0.03 -0.02 0.00 -0.01 -0.13 9 1 -0.14 -0.04 0.04 -0.32 -0.14 -0.01 -0.09 0.23 -0.15 10 1 -0.07 -0.09 0.08 -0.23 -0.07 -0.03 0.02 -0.05 0.15 11 1 -0.07 0.09 0.08 0.23 -0.07 0.03 -0.02 -0.05 -0.15 12 1 -0.14 0.04 0.04 0.32 -0.14 0.01 0.09 0.23 0.15 13 1 0.14 -0.32 0.01 -0.04 0.14 0.04 0.23 0.09 -0.15 14 1 0.07 -0.23 0.03 -0.09 0.07 0.08 -0.05 -0.02 0.15 15 1 0.07 0.23 -0.03 0.09 0.07 0.08 -0.05 0.02 -0.15 16 1 0.14 0.32 -0.01 0.04 0.14 0.04 0.23 -0.09 0.15 17 1 -0.14 -0.04 -0.04 -0.32 -0.14 0.01 0.09 -0.23 -0.15 18 1 -0.07 -0.09 -0.08 -0.23 -0.07 0.03 -0.02 0.05 0.15 19 1 -0.07 0.09 -0.08 0.23 -0.07 -0.03 0.02 0.05 -0.15 20 1 -0.14 0.04 -0.04 0.32 -0.14 -0.01 -0.09 -0.23 0.15 21 1 0.07 -0.23 -0.03 -0.09 0.07 -0.08 0.05 0.02 0.15 22 1 0.14 -0.32 -0.01 -0.04 0.14 -0.04 -0.23 -0.09 -0.15 23 1 0.07 0.23 0.03 0.09 0.07 -0.08 0.05 -0.02 -0.15 24 1 0.14 0.32 0.01 0.04 0.14 -0.04 -0.23 0.09 0.15 28 29 30 B2 B3 A Frequencies -- 1264.6299 1264.6347 1278.9882 Red. masses -- 1.3331 1.3331 1.0089 Frc consts -- 1.2561 1.2561 0.9723 IR Inten -- 3.9299 3.9301 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.00 -0.01 0.08 -0.00 -0.00 0.00 2 6 0.01 -0.01 -0.03 -0.00 0.01 -0.08 -0.00 0.00 -0.00 3 6 0.01 -0.00 0.08 -0.01 0.01 0.03 0.00 -0.00 0.00 4 6 -0.01 -0.00 -0.08 -0.01 -0.01 0.03 -0.00 -0.00 -0.00 5 6 -0.01 -0.01 0.03 -0.00 -0.01 -0.08 0.00 0.00 0.00 6 6 0.01 -0.01 0.03 -0.00 0.01 0.08 0.00 -0.00 -0.00 7 6 0.01 -0.00 -0.08 -0.01 0.01 -0.03 -0.00 0.00 0.00 8 6 -0.01 -0.00 0.08 -0.01 -0.01 -0.03 0.00 0.00 -0.00 9 1 0.20 -0.06 0.09 0.35 0.20 -0.04 -0.04 -0.02 -0.00 10 1 -0.06 0.00 -0.06 -0.11 -0.06 0.03 -0.32 -0.13 0.00 11 1 0.06 0.00 0.06 -0.11 0.06 0.03 0.32 -0.13 -0.00 12 1 -0.20 -0.06 -0.09 0.35 -0.20 -0.04 0.04 -0.02 0.00 13 1 -0.20 0.35 0.04 -0.06 -0.20 0.09 -0.02 0.04 -0.00 14 1 0.06 -0.11 -0.03 0.00 0.06 -0.06 -0.13 0.32 0.00 15 1 -0.06 -0.11 -0.03 0.00 -0.06 0.06 -0.13 -0.32 -0.00 16 1 0.20 0.35 0.04 -0.06 0.20 -0.09 -0.02 -0.04 0.00 17 1 0.20 -0.06 -0.09 0.35 0.20 0.04 0.04 0.02 -0.00 18 1 -0.06 0.00 0.06 -0.11 -0.06 -0.03 0.32 0.13 0.00 19 1 0.06 0.00 -0.06 -0.11 0.06 -0.03 -0.32 0.13 -0.00 20 1 -0.20 -0.06 0.09 0.35 -0.20 0.04 -0.04 0.02 0.00 21 1 0.06 -0.11 0.03 0.00 0.06 0.06 0.13 -0.32 0.00 22 1 -0.20 0.35 -0.04 -0.06 -0.20 -0.09 0.02 -0.04 -0.00 23 1 -0.06 -0.11 0.03 0.00 -0.06 -0.06 0.13 0.32 -0.00 24 1 0.20 0.35 -0.04 -0.06 0.20 0.09 0.02 0.04 0.00 31 32 33 B3 B2 B1 Frequencies -- 1327.9943 1327.9968 1334.5807 Red. masses -- 1.0741 1.0741 1.1116 Frc consts -- 1.1161 1.1161 1.1665 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.03 -0.01 -0.01 -0.00 0.01 0.03 2 6 -0.01 -0.02 -0.00 -0.03 -0.01 -0.01 0.00 0.01 0.03 3 6 0.01 0.03 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.03 4 6 0.01 -0.03 -0.01 -0.02 0.01 0.00 0.01 -0.00 -0.03 5 6 -0.01 0.02 -0.00 0.03 -0.01 0.01 0.00 -0.01 0.03 6 6 -0.01 -0.02 0.00 -0.03 -0.01 0.01 -0.00 -0.01 0.03 7 6 0.01 0.03 0.01 0.02 0.01 0.00 -0.01 -0.00 -0.03 8 6 0.01 -0.03 0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.03 9 1 -0.05 -0.03 0.01 -0.14 -0.05 -0.00 0.24 0.18 -0.04 10 1 0.18 0.03 0.06 0.39 0.18 -0.02 -0.16 -0.07 -0.01 11 1 0.18 -0.03 0.06 -0.39 0.18 0.02 -0.16 0.07 -0.01 12 1 -0.05 0.03 0.01 0.14 -0.05 0.00 0.24 -0.18 -0.04 13 1 0.05 -0.14 0.00 -0.03 0.05 0.01 -0.18 0.24 0.04 14 1 -0.18 0.39 0.02 0.03 -0.18 0.06 0.07 -0.16 0.01 15 1 -0.18 -0.39 -0.02 -0.03 -0.18 0.06 -0.07 -0.16 0.01 16 1 0.05 0.14 -0.00 0.03 0.05 0.01 0.18 0.24 0.04 17 1 -0.05 -0.03 -0.01 -0.14 -0.05 0.00 -0.24 -0.18 -0.04 18 1 0.18 0.03 -0.06 0.39 0.18 0.02 0.16 0.07 -0.01 19 1 0.18 -0.03 -0.06 -0.39 0.18 -0.02 0.16 -0.07 -0.01 20 1 -0.05 0.03 -0.01 0.14 -0.05 -0.00 -0.24 0.18 -0.04 21 1 -0.18 0.39 -0.02 0.03 -0.18 -0.06 -0.07 0.16 0.01 22 1 0.05 -0.14 -0.00 -0.03 0.05 -0.01 0.18 -0.24 0.04 23 1 -0.18 -0.39 0.02 -0.03 -0.18 -0.06 0.07 0.16 0.01 24 1 0.05 0.14 0.00 0.03 0.05 -0.01 -0.18 -0.24 0.04 34 35 36 A B1 B3 Frequencies -- 1334.9073 1396.3027 1406.8682 Red. masses -- 1.1121 1.2502 1.5020 Frc consts -- 1.1676 1.4361 1.7515 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.02 0.05 -0.00 0.02 0.09 -0.00 2 6 -0.01 0.01 -0.03 -0.02 0.05 -0.00 0.02 -0.09 0.00 3 6 -0.01 0.01 -0.03 -0.05 0.02 -0.00 -0.02 0.04 0.01 4 6 0.01 0.01 0.03 -0.05 -0.02 -0.00 -0.02 -0.04 0.01 5 6 0.01 0.01 0.03 -0.02 -0.05 -0.00 0.02 0.09 0.00 6 6 0.01 -0.01 -0.03 0.02 -0.05 -0.00 0.02 -0.09 -0.00 7 6 0.01 -0.01 -0.03 0.05 -0.02 -0.00 -0.02 0.04 -0.01 8 6 -0.01 -0.01 0.03 0.05 0.02 -0.00 -0.02 -0.04 -0.01 9 1 0.30 0.05 0.04 -0.10 -0.04 0.00 0.12 0.17 -0.03 10 1 -0.16 -0.07 0.01 -0.31 -0.13 0.00 0.05 -0.01 -0.03 11 1 0.16 -0.07 -0.01 -0.31 0.13 0.00 0.05 0.01 -0.03 12 1 -0.30 0.05 -0.04 -0.10 0.04 0.00 0.12 -0.17 -0.03 13 1 -0.05 0.30 -0.04 -0.04 0.10 -0.00 -0.12 0.41 -0.01 14 1 0.07 -0.16 -0.01 -0.13 0.31 0.00 -0.04 0.08 -0.01 15 1 0.07 0.16 0.01 0.13 0.31 0.00 -0.04 -0.08 0.01 16 1 -0.05 -0.30 0.04 0.04 0.10 -0.00 -0.12 -0.41 0.01 17 1 -0.30 -0.05 0.04 0.10 0.04 0.00 0.12 0.17 0.03 18 1 0.16 0.07 0.01 0.31 0.13 0.00 0.05 -0.01 0.03 19 1 -0.16 0.07 -0.01 0.31 -0.13 0.00 0.05 0.01 0.03 20 1 0.30 -0.05 -0.04 0.10 -0.04 0.00 0.12 -0.17 0.03 21 1 -0.07 0.16 -0.01 0.13 -0.31 0.00 -0.04 0.08 0.01 22 1 0.05 -0.30 -0.04 0.04 -0.10 -0.00 -0.12 0.41 0.01 23 1 -0.07 -0.16 0.01 -0.13 -0.31 0.00 -0.04 -0.08 -0.01 24 1 0.05 0.30 0.04 -0.04 -0.10 -0.00 -0.12 -0.41 -0.01 37 38 39 B2 A B2 Frequencies -- 1406.8687 1414.8541 1422.9618 Red. masses -- 1.5019 1.5493 1.2734 Frc consts -- 1.7515 1.8273 1.5192 IR Inten -- 0.0000 0.0000 13.6330 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 0.03 0.07 -0.00 -0.03 -0.06 0.00 2 6 -0.04 0.02 0.01 0.03 -0.07 0.00 0.03 -0.06 0.00 3 6 0.09 -0.02 0.00 -0.07 0.03 -0.00 0.03 0.00 -0.00 4 6 -0.09 -0.02 -0.00 0.07 0.03 0.00 -0.03 0.00 0.00 5 6 0.04 0.02 -0.01 -0.03 -0.07 -0.00 -0.03 -0.06 -0.00 6 6 -0.04 0.02 -0.01 -0.03 0.07 0.00 0.03 -0.06 -0.00 7 6 0.09 -0.02 -0.00 0.07 -0.03 -0.00 0.03 0.00 0.00 8 6 -0.09 -0.02 0.00 -0.07 -0.03 0.00 -0.03 0.00 -0.00 9 1 0.41 0.12 0.01 0.31 0.13 -0.00 0.03 0.06 -0.01 10 1 0.08 0.04 0.01 -0.05 -0.02 -0.00 0.15 0.10 -0.07 11 1 -0.08 0.04 -0.01 0.05 -0.02 0.00 -0.15 0.10 0.07 12 1 -0.41 0.12 -0.01 -0.31 0.13 0.00 -0.03 0.06 0.01 13 1 0.17 -0.12 -0.03 0.13 -0.31 0.00 -0.03 0.12 -0.01 14 1 -0.01 -0.05 -0.03 -0.02 0.05 -0.00 -0.15 0.40 -0.03 15 1 0.01 -0.05 -0.03 -0.02 -0.05 0.00 0.15 0.40 -0.03 16 1 -0.17 -0.12 -0.03 0.13 0.31 -0.00 0.03 0.12 -0.01 17 1 0.41 0.12 -0.01 -0.31 -0.13 -0.00 0.03 0.06 0.01 18 1 0.08 0.04 -0.01 0.05 0.02 -0.00 0.15 0.10 0.07 19 1 -0.08 0.04 0.01 -0.05 0.02 0.00 -0.15 0.10 -0.07 20 1 -0.41 0.12 0.01 0.31 -0.13 0.00 -0.03 0.06 -0.01 21 1 -0.01 -0.05 0.03 0.02 -0.05 -0.00 -0.15 0.40 0.03 22 1 0.17 -0.12 0.03 -0.13 0.31 0.00 -0.03 0.12 0.01 23 1 0.01 -0.05 0.03 0.02 0.05 0.00 0.15 0.40 0.03 24 1 -0.17 -0.12 0.03 -0.13 -0.31 -0.00 0.03 0.12 0.01 40 41 42 B3 A B1 Frequencies -- 1422.9642 1423.9471 1423.9852 Red. masses -- 1.2735 1.4270 1.4276 Frc consts -- 1.5192 1.7048 1.7056 IR Inten -- 13.6339 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.00 0.00 -0.07 0.00 0.05 0.05 0.00 2 6 0.00 0.03 0.00 0.00 0.07 -0.00 -0.05 0.05 0.00 3 6 -0.06 0.03 -0.00 -0.07 -0.00 -0.00 0.05 -0.05 -0.00 4 6 -0.06 -0.03 -0.00 0.07 -0.00 0.00 0.05 0.05 -0.00 5 6 0.00 -0.03 0.00 -0.00 0.07 0.00 -0.05 -0.05 0.00 6 6 0.00 0.03 -0.00 -0.00 -0.07 -0.00 0.05 -0.05 0.00 7 6 -0.06 0.03 0.00 0.07 0.00 -0.00 -0.05 0.05 -0.00 8 6 -0.06 -0.03 0.00 -0.07 0.00 0.00 -0.05 -0.05 -0.00 9 1 0.12 0.03 0.01 0.15 0.04 0.01 0.14 0.07 -0.01 10 1 0.40 0.15 0.03 0.26 0.15 -0.05 0.30 0.08 0.05 11 1 0.40 -0.15 0.03 -0.26 0.15 0.05 0.30 -0.08 0.05 12 1 0.12 -0.03 0.01 -0.15 0.04 -0.01 0.14 -0.07 -0.01 13 1 0.06 -0.03 -0.01 -0.04 0.15 -0.01 -0.07 0.14 0.01 14 1 0.10 -0.15 -0.07 -0.15 0.26 0.05 -0.08 0.30 -0.05 15 1 0.10 0.15 0.07 -0.15 -0.26 -0.05 0.08 0.30 -0.05 16 1 0.06 0.03 0.01 -0.04 -0.15 0.01 0.07 0.14 0.01 17 1 0.12 0.03 -0.01 -0.15 -0.04 0.01 -0.14 -0.07 -0.01 18 1 0.40 0.15 -0.03 -0.26 -0.15 -0.05 -0.30 -0.08 0.05 19 1 0.40 -0.15 -0.03 0.26 -0.15 0.05 -0.30 0.08 0.05 20 1 0.12 -0.03 -0.01 0.15 -0.04 -0.01 -0.14 0.07 -0.01 21 1 0.10 -0.15 0.07 0.15 -0.26 0.05 0.08 -0.30 -0.05 22 1 0.06 -0.03 0.01 0.04 -0.15 -0.01 0.07 -0.14 0.01 23 1 0.10 0.15 -0.07 0.15 0.26 -0.05 -0.08 -0.30 -0.05 24 1 0.06 0.03 -0.01 0.04 0.15 0.01 -0.07 -0.14 0.01 43 44 45 A B1 B3 Frequencies -- 1505.8453 1505.9211 1514.6046 Red. masses -- 1.0928 1.0930 1.0936 Frc consts -- 1.4600 1.4604 1.4781 IR Inten -- 0.0000 0.0000 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.02 0.01 0.02 0.02 0.01 -0.01 2 6 0.02 0.01 0.02 0.02 0.01 0.02 0.02 -0.01 0.01 3 6 -0.01 -0.02 0.02 0.01 0.02 -0.02 -0.02 -0.02 0.03 4 6 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.02 0.02 0.03 5 6 -0.02 0.01 -0.02 0.02 -0.01 0.02 0.02 0.01 0.01 6 6 -0.02 -0.01 0.02 -0.02 -0.01 0.02 0.02 -0.01 -0.01 7 6 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.02 -0.02 -0.03 8 6 -0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.02 0.02 -0.03 9 1 0.08 -0.24 0.01 0.11 -0.22 0.01 0.15 -0.28 0.01 10 1 0.04 -0.02 0.25 -0.01 -0.04 0.25 0.02 -0.05 0.32 11 1 -0.04 -0.02 -0.25 -0.01 0.04 0.25 0.02 0.05 0.32 12 1 -0.08 -0.24 -0.01 0.11 0.22 0.01 0.15 0.28 0.01 13 1 0.24 0.08 -0.01 0.22 0.11 -0.01 -0.15 0.01 0.01 14 1 0.02 0.04 -0.25 0.04 -0.01 -0.25 -0.02 -0.01 0.14 15 1 0.02 -0.04 0.25 -0.04 -0.01 -0.25 -0.02 0.01 -0.14 16 1 0.24 -0.08 0.01 -0.22 0.11 -0.01 -0.15 -0.01 -0.01 17 1 -0.08 0.24 0.01 -0.11 0.22 0.01 0.15 -0.28 -0.01 18 1 -0.04 0.02 0.25 0.01 0.04 0.25 0.02 -0.05 -0.32 19 1 0.04 0.02 -0.25 0.01 -0.04 0.25 0.02 0.05 -0.32 20 1 0.08 0.24 -0.01 -0.11 -0.22 0.01 0.15 0.28 -0.01 21 1 -0.02 -0.04 -0.25 -0.04 0.01 -0.25 -0.02 -0.01 -0.14 22 1 -0.24 -0.08 -0.01 -0.22 -0.11 -0.01 -0.15 0.01 -0.01 23 1 -0.02 0.04 0.25 0.04 0.01 -0.25 -0.02 0.01 0.14 24 1 -0.24 0.08 0.01 0.22 -0.11 -0.01 -0.15 -0.01 0.01 46 47 48 B2 B2 B3 Frequencies -- 1514.6061 1516.2313 1516.2320 Red. masses -- 1.0936 1.0983 1.0983 Frc consts -- 1.4781 1.4876 1.4877 IR Inten -- 0.0006 7.9353 7.9352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.02 -0.00 0.01 0.03 -0.02 -0.03 2 6 0.02 0.02 0.03 0.02 -0.00 0.01 0.03 0.02 0.03 3 6 0.01 -0.02 0.01 0.02 0.03 -0.03 -0.00 0.02 -0.01 4 6 -0.01 -0.02 -0.01 -0.02 0.03 0.03 -0.00 -0.02 -0.01 5 6 -0.02 0.02 -0.03 -0.02 -0.00 -0.01 0.03 -0.02 0.03 6 6 0.02 0.02 -0.03 0.02 -0.00 -0.01 0.03 0.02 -0.03 7 6 0.01 -0.02 -0.01 0.02 0.03 0.03 -0.00 0.02 0.01 8 6 -0.01 -0.02 0.01 -0.02 0.03 -0.03 -0.00 -0.02 0.01 9 1 0.01 0.15 -0.01 0.13 -0.30 0.02 -0.04 0.13 -0.01 10 1 -0.01 0.02 -0.14 0.04 -0.02 0.31 0.05 0.04 -0.13 11 1 0.01 0.02 0.14 -0.04 -0.02 -0.31 0.05 -0.04 -0.13 12 1 -0.01 0.15 0.01 -0.13 -0.30 -0.02 -0.04 -0.13 -0.01 13 1 -0.28 -0.15 0.01 -0.13 -0.04 0.01 -0.30 -0.13 0.02 14 1 -0.05 -0.02 0.32 -0.04 0.05 0.13 -0.02 -0.04 0.31 15 1 0.05 -0.02 0.32 0.04 0.05 0.13 -0.02 0.04 -0.31 16 1 0.28 -0.15 0.01 0.13 -0.04 0.01 -0.30 0.13 -0.02 17 1 0.01 0.15 0.01 0.13 -0.30 -0.02 -0.04 0.13 0.01 18 1 -0.01 0.02 0.14 0.04 -0.02 -0.31 0.05 0.04 0.13 19 1 0.01 0.02 -0.14 -0.04 -0.02 0.31 0.05 -0.04 0.13 20 1 -0.01 0.15 -0.01 -0.13 -0.30 0.02 -0.04 -0.13 0.01 21 1 -0.05 -0.02 -0.32 -0.04 0.05 -0.13 -0.02 -0.04 -0.31 22 1 -0.28 -0.15 -0.01 -0.13 -0.04 -0.01 -0.30 -0.13 -0.02 23 1 0.05 -0.02 -0.32 0.04 0.05 -0.13 -0.02 0.04 0.31 24 1 0.28 -0.15 -0.01 0.13 -0.04 -0.01 -0.30 0.13 0.02 49 50 51 B1 A B1 Frequencies -- 1524.6386 1526.0924 3009.1622 Red. masses -- 1.0766 1.0883 1.0634 Frc consts -- 1.4744 1.4933 5.6733 IR Inten -- 19.2777 0.0000 47.9844 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.02 0.01 0.01 2 6 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 0.02 0.01 0.01 3 6 0.01 0.02 -0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.01 4 6 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.02 0.01 5 6 -0.02 0.01 -0.02 0.02 -0.01 0.02 0.02 -0.01 0.01 6 6 0.02 0.01 -0.02 0.02 0.01 -0.02 -0.02 -0.01 0.01 7 6 -0.01 -0.02 -0.02 0.01 0.02 0.02 0.01 0.02 0.01 8 6 -0.01 0.02 -0.02 -0.01 0.02 -0.02 0.01 -0.02 0.01 9 1 0.09 -0.23 0.01 0.10 -0.23 0.01 0.01 -0.02 -0.17 10 1 0.02 -0.04 0.25 0.01 -0.03 0.25 -0.12 0.28 0.06 11 1 0.02 0.04 0.25 -0.01 -0.03 -0.25 -0.12 -0.28 0.06 12 1 0.09 0.23 0.01 -0.10 -0.23 -0.01 0.01 0.02 -0.17 13 1 -0.23 -0.09 0.01 -0.23 -0.10 0.01 -0.02 -0.01 -0.17 14 1 -0.04 -0.02 0.25 -0.03 -0.01 0.25 0.28 0.12 0.06 15 1 0.04 -0.02 0.25 -0.03 0.01 -0.25 -0.28 0.12 0.06 16 1 0.23 -0.09 0.01 -0.23 0.10 -0.01 0.02 -0.01 -0.17 17 1 -0.09 0.23 0.01 -0.10 0.23 0.01 -0.01 0.02 -0.17 18 1 -0.02 0.04 0.25 -0.01 0.03 0.25 0.12 -0.28 0.06 19 1 -0.02 -0.04 0.25 0.01 0.03 -0.25 0.12 0.28 0.06 20 1 -0.09 -0.23 0.01 0.10 0.23 -0.01 -0.01 -0.02 -0.17 21 1 0.04 0.02 0.25 0.03 0.01 0.25 -0.28 -0.12 0.06 22 1 0.23 0.09 0.01 0.23 0.10 0.01 0.02 0.01 -0.17 23 1 -0.04 0.02 0.25 0.03 -0.01 -0.25 0.28 -0.12 0.06 24 1 -0.23 0.09 0.01 0.23 -0.10 -0.01 -0.02 0.01 -0.17 52 53 54 B3 B2 B2 Frequencies -- 3011.5164 3011.5182 3013.6771 Red. masses -- 1.0611 1.0611 1.0681 Frc consts -- 5.6698 5.6698 5.7153 IR Inten -- 0.0002 0.0004 23.1330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.01 -0.02 -0.00 0.00 0.01 2 6 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 0.00 0.00 0.01 3 6 0.01 0.03 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.03 4 6 0.01 -0.03 -0.02 -0.00 0.01 0.01 -0.00 0.01 0.03 5 6 -0.01 0.00 -0.01 0.03 -0.01 0.02 -0.00 0.00 -0.01 6 6 -0.01 -0.00 0.01 -0.03 -0.01 0.02 0.00 0.00 -0.01 7 6 0.01 0.03 0.02 0.00 0.01 0.01 0.00 0.01 0.03 8 6 0.01 -0.03 0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.03 9 1 0.01 -0.03 -0.27 -0.01 0.01 0.11 -0.02 0.05 0.44 10 1 -0.14 0.33 0.08 0.06 -0.14 -0.03 0.05 -0.12 -0.03 11 1 -0.14 -0.33 0.08 -0.06 -0.14 0.03 -0.05 -0.12 0.03 12 1 0.01 0.03 -0.27 0.01 0.01 -0.11 0.02 0.05 -0.44 13 1 -0.01 -0.01 -0.11 -0.03 -0.01 -0.27 0.02 0.01 0.18 14 1 0.14 0.06 0.03 0.33 0.14 0.07 -0.05 -0.02 -0.01 15 1 0.14 -0.06 -0.03 -0.33 0.14 0.07 0.05 -0.02 -0.01 16 1 -0.01 0.01 0.11 0.03 -0.01 -0.27 -0.02 0.01 0.18 17 1 0.01 -0.03 0.27 -0.01 0.01 -0.11 -0.02 0.05 -0.44 18 1 -0.14 0.33 -0.08 0.06 -0.14 0.03 0.05 -0.12 0.03 19 1 -0.14 -0.33 -0.08 -0.06 -0.14 -0.03 -0.05 -0.12 -0.03 20 1 0.01 0.03 0.27 0.01 0.01 0.11 0.02 0.05 0.44 21 1 0.14 0.06 -0.03 0.33 0.14 -0.07 -0.05 -0.02 0.01 22 1 -0.01 -0.01 0.11 -0.03 -0.01 0.27 0.02 0.01 -0.18 23 1 0.14 -0.06 0.03 -0.33 0.14 -0.07 0.05 -0.02 0.01 24 1 -0.01 0.01 -0.11 0.03 -0.01 0.27 -0.02 0.01 -0.18 55 56 57 B3 A B1 Frequencies -- 3013.6844 3013.9771 3013.9904 Red. masses -- 1.0681 1.0627 1.0627 Frc consts -- 5.7153 5.6879 5.6880 IR Inten -- 23.1429 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.03 0.01 -0.01 -0.02 0.01 -0.00 -0.02 2 6 0.01 0.00 0.03 0.01 0.01 0.02 -0.01 -0.00 -0.02 3 6 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.00 -0.01 0.02 4 6 0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.01 0.02 5 6 0.01 -0.00 0.03 -0.01 0.01 -0.02 -0.01 0.00 -0.02 6 6 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.00 -0.02 7 6 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.02 8 6 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.02 9 1 0.01 -0.02 -0.18 -0.01 0.03 0.30 0.01 -0.03 -0.30 10 1 -0.02 0.05 0.01 0.07 -0.17 -0.04 -0.07 0.17 0.04 11 1 -0.02 -0.05 0.01 -0.07 -0.17 0.04 -0.07 -0.17 0.04 12 1 0.01 0.02 -0.18 0.01 0.03 -0.30 0.01 0.03 -0.30 13 1 0.05 0.02 0.44 -0.03 -0.01 -0.30 0.03 0.01 0.30 14 1 -0.12 -0.05 -0.03 0.17 0.07 0.04 -0.17 -0.07 -0.04 15 1 -0.12 0.05 0.03 0.17 -0.07 -0.04 0.17 -0.07 -0.04 16 1 0.05 -0.02 -0.44 -0.03 0.01 0.30 -0.03 0.01 0.30 17 1 0.01 -0.02 0.18 0.01 -0.03 0.30 -0.01 0.03 -0.30 18 1 -0.02 0.05 -0.01 -0.07 0.17 -0.04 0.07 -0.17 0.04 19 1 -0.02 -0.05 -0.01 0.07 0.17 0.04 0.07 0.17 0.04 20 1 0.01 0.02 0.18 -0.01 -0.03 -0.30 -0.01 -0.03 -0.30 21 1 -0.12 -0.05 0.03 -0.17 -0.07 0.04 0.17 0.07 -0.04 22 1 0.05 0.02 -0.44 0.03 0.01 -0.30 -0.03 -0.01 0.30 23 1 -0.12 0.05 -0.03 -0.17 0.07 -0.04 -0.17 0.07 -0.04 24 1 0.05 -0.02 0.44 0.03 -0.01 0.30 0.03 -0.01 0.30 58 59 60 A A B1 Frequencies -- 3017.8492 3046.8115 3046.8232 Red. masses -- 1.0698 1.1017 1.1017 Frc consts -- 5.7404 6.0258 6.0259 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 -0.02 0.01 -0.02 0.02 -0.01 0.02 2 6 -0.00 -0.00 -0.03 -0.02 -0.01 0.02 -0.02 -0.01 0.02 3 6 -0.00 -0.00 0.03 0.01 0.02 0.02 -0.01 -0.02 -0.02 4 6 0.00 -0.00 -0.03 -0.01 0.02 -0.02 -0.01 0.02 -0.02 5 6 0.00 -0.00 0.03 0.02 -0.01 -0.02 -0.02 0.01 0.02 6 6 0.00 0.00 -0.03 0.02 0.01 0.02 0.02 0.01 0.02 7 6 0.00 0.00 0.03 -0.01 -0.02 0.02 0.01 0.02 -0.02 8 6 -0.00 0.00 -0.03 0.01 -0.02 -0.02 0.01 -0.02 -0.02 9 1 -0.01 0.03 0.34 -0.01 0.01 0.18 -0.00 0.02 0.18 10 1 0.03 -0.07 -0.02 -0.11 0.27 0.05 -0.11 0.27 0.05 11 1 -0.03 -0.07 0.02 0.11 0.27 -0.05 -0.11 -0.27 0.05 12 1 0.01 0.03 -0.34 0.01 0.01 -0.18 -0.00 -0.02 0.18 13 1 0.03 0.01 0.34 -0.01 -0.01 -0.18 -0.02 -0.00 -0.18 14 1 -0.07 -0.03 -0.02 -0.27 -0.11 -0.05 -0.27 -0.11 -0.05 15 1 -0.07 0.03 0.02 -0.27 0.11 0.05 0.27 -0.11 -0.05 16 1 0.03 -0.01 -0.34 -0.01 0.01 0.18 0.02 -0.00 -0.18 17 1 0.01 -0.03 0.34 0.01 -0.01 0.18 0.00 -0.02 0.18 18 1 -0.03 0.07 -0.02 0.11 -0.27 0.05 0.11 -0.27 0.05 19 1 0.03 0.07 0.02 -0.11 -0.27 -0.05 0.11 0.27 0.05 20 1 -0.01 -0.03 -0.34 -0.01 -0.01 -0.18 0.00 0.02 0.18 21 1 0.07 0.03 -0.02 0.27 0.11 -0.05 0.27 0.11 -0.05 22 1 -0.03 -0.01 0.34 0.01 0.01 -0.18 0.02 0.00 -0.18 23 1 0.07 -0.03 0.02 0.27 -0.11 0.05 -0.27 0.11 -0.05 24 1 -0.03 0.01 -0.34 0.01 -0.01 0.18 -0.02 0.00 -0.18 61 62 63 B3 B2 B3 Frequencies -- 3050.8936 3050.8986 3054.0494 Red. masses -- 1.1038 1.1038 1.0935 Frc consts -- 6.0534 6.0534 6.0090 IR Inten -- 0.0008 0.0012 166.6398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 -0.01 0.04 -0.03 0.01 -0.02 2 6 -0.01 -0.00 0.01 -0.02 -0.01 0.04 -0.03 -0.01 0.02 3 6 0.01 0.02 0.04 0.00 0.01 0.01 -0.01 -0.01 -0.01 4 6 0.01 -0.02 0.04 -0.00 0.01 -0.01 -0.01 0.01 -0.01 5 6 -0.01 0.00 0.01 0.02 -0.01 -0.04 -0.03 0.01 0.02 6 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.04 -0.03 -0.01 -0.02 7 6 0.01 0.02 -0.04 0.00 0.01 -0.01 -0.01 -0.01 0.01 8 6 0.01 -0.02 -0.04 -0.00 0.01 0.01 -0.01 0.01 0.01 9 1 -0.01 0.03 0.37 0.01 -0.01 -0.15 0.00 -0.00 -0.05 10 1 -0.10 0.25 0.04 0.04 -0.10 -0.02 0.07 -0.17 -0.03 11 1 -0.10 -0.25 0.04 -0.04 -0.10 0.02 0.07 0.17 -0.03 12 1 -0.01 -0.03 0.37 -0.01 -0.01 0.15 0.00 0.00 -0.05 13 1 0.01 0.01 0.15 0.03 0.01 0.37 0.01 0.00 0.13 14 1 0.10 0.04 0.02 0.25 0.10 0.04 0.40 0.17 0.08 15 1 0.10 -0.04 -0.02 -0.25 0.10 0.04 0.40 -0.17 -0.08 16 1 0.01 -0.01 -0.15 -0.03 0.01 0.37 0.01 -0.00 -0.13 17 1 -0.01 0.03 -0.37 0.01 -0.01 0.15 0.00 -0.00 0.05 18 1 -0.10 0.25 -0.04 0.04 -0.10 0.02 0.07 -0.17 0.03 19 1 -0.10 -0.25 -0.04 -0.04 -0.10 -0.02 0.07 0.17 0.03 20 1 -0.01 -0.03 -0.37 -0.01 -0.01 -0.15 0.00 0.00 0.05 21 1 0.10 0.04 -0.02 0.25 0.10 -0.04 0.40 0.17 -0.08 22 1 0.01 0.01 -0.15 0.03 0.01 -0.37 0.01 0.00 -0.13 23 1 0.10 -0.04 0.02 -0.25 0.10 -0.04 0.40 -0.17 0.08 24 1 0.01 -0.01 0.15 -0.03 0.01 -0.37 0.01 -0.00 0.13 64 65 66 B2 B1 A Frequencies -- 3054.0495 3060.6756 3060.9206 Red. masses -- 1.0934 1.1004 1.0911 Frc consts -- 6.0090 6.0735 6.0232 IR Inten -- 166.6527 222.3226 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.03 -0.01 0.01 2 6 -0.01 -0.01 0.01 0.01 0.01 -0.03 0.03 0.01 -0.01 3 6 -0.01 -0.03 -0.02 -0.01 -0.01 -0.03 0.01 0.03 0.01 4 6 0.01 -0.03 0.02 -0.01 0.01 -0.03 -0.01 0.03 -0.01 5 6 0.01 -0.01 -0.01 0.01 -0.01 -0.03 -0.03 0.01 0.01 6 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.01 -0.01 7 6 -0.01 -0.03 0.02 0.01 0.01 -0.03 -0.01 -0.03 0.01 8 6 0.01 -0.03 -0.02 0.01 -0.01 -0.03 0.01 -0.03 -0.01 9 1 -0.00 0.01 0.13 -0.01 0.03 0.31 -0.00 0.00 0.08 10 1 -0.17 0.40 0.08 -0.06 0.15 0.03 -0.13 0.31 0.06 11 1 0.17 0.40 -0.08 -0.06 -0.15 0.03 0.13 0.31 -0.06 12 1 0.00 0.01 -0.13 -0.01 -0.03 0.31 0.00 0.00 -0.08 13 1 0.00 0.00 0.05 0.03 0.01 0.31 0.00 0.00 0.08 14 1 0.17 0.07 0.03 0.15 0.06 0.03 0.31 0.13 0.06 15 1 -0.17 0.07 0.03 -0.15 0.06 0.03 0.31 -0.13 -0.06 16 1 -0.00 0.00 0.05 -0.03 0.01 0.31 0.00 -0.00 -0.08 17 1 -0.00 0.01 -0.13 0.01 -0.03 0.31 0.00 -0.00 0.08 18 1 -0.17 0.40 -0.08 0.06 -0.15 0.03 0.13 -0.31 0.06 19 1 0.17 0.40 0.08 0.06 0.15 0.03 -0.13 -0.31 -0.06 20 1 0.00 0.01 0.13 0.01 0.03 0.31 -0.00 -0.00 -0.08 21 1 0.17 0.07 -0.03 -0.15 -0.06 0.03 -0.31 -0.13 0.06 22 1 0.00 0.00 -0.05 -0.03 -0.01 0.31 -0.00 -0.00 0.08 23 1 -0.17 0.07 -0.03 0.15 -0.06 0.03 -0.31 0.13 -0.06 24 1 -0.00 0.00 -0.05 0.03 -0.01 0.31 -0.00 0.00 -0.08 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 112.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 853.199689 853.205448 1541.856883 X 1.000000 -0.000000 0.000000 Y 0.000000 1.000000 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10152 0.10152 0.05618 Rotational constants (GHZ): 2.11526 2.11525 1.17050 Zero-point vibrational energy 600206.7 (Joules/Mol) 143.45285 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.77 91.96 405.91 405.92 430.81 (Kelvin) 431.21 498.71 624.21 624.22 633.34 965.89 1122.78 1122.79 1170.43 1171.09 1266.61 1266.62 1404.25 1404.25 1442.56 1442.63 1525.13 1600.41 1609.76 1620.20 1620.20 1691.81 1819.52 1819.53 1840.18 1910.69 1910.69 1920.16 1920.63 2008.97 2024.17 2024.17 2035.66 2047.32 2047.33 2048.74 2048.80 2166.58 2166.68 2179.18 2179.18 2181.52 2181.52 2193.61 2195.71 4329.51 4332.90 4332.90 4336.01 4336.02 4336.44 4336.46 4342.01 4383.68 4383.70 4389.56 4389.56 4394.10 4394.10 4403.63 4403.98 Zero-point correction= 0.228607 (Hartree/Particle) Thermal correction to Energy= 0.237000 Thermal correction to Enthalpy= 0.237944 Thermal correction to Gibbs Free Energy= 0.196709 Sum of electronic and zero-point Energies= -314.261094 Sum of electronic and thermal Energies= -314.252700 Sum of electronic and thermal Enthalpies= -314.251756 Sum of electronic and thermal Free Energies= -314.292991 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.720 32.536 86.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.059 Rotational 0.889 2.981 25.753 Vibrational 146.942 26.574 20.973 Vibration 1 0.597 1.973 4.424 Vibration 2 0.597 1.972 4.333 Vibration 3 0.681 1.707 1.521 Vibration 4 0.681 1.707 1.521 Vibration 5 0.692 1.675 1.420 Vibration 6 0.692 1.674 1.419 Vibration 7 0.725 1.582 1.182 Vibration 8 0.795 1.396 0.846 Vibration 9 0.795 1.396 0.846 Vibration 10 0.800 1.383 0.826 Q Log10(Q) Ln(Q) Total Bot 0.331156D-90 -90.479968 -208.337825 Total V=0 0.469578D+15 14.671708 33.782855 Vib (Bot) 0.748451-103 -103.125836 -237.456014 Vib (Bot) 1 0.338459D+01 0.529506 1.219232 Vib (Bot) 2 0.322944D+01 0.509127 1.172308 Vib (Bot) 3 0.680725D+00 -0.167028 -0.384597 Vib (Bot) 4 0.680704D+00 -0.167041 -0.384627 Vib (Bot) 5 0.635336D+00 -0.196997 -0.453602 Vib (Bot) 6 0.634648D+00 -0.197467 -0.454685 Vib (Bot) 7 0.533447D+00 -0.272908 -0.628395 Vib (Bot) 8 0.400404D+00 -0.397502 -0.915282 Vib (Bot) 9 0.400399D+00 -0.397507 -0.915294 Vib (Bot) 10 0.392654D+00 -0.405990 -0.934825 Vib (V=0) 0.106130D+03 2.025839 4.664667 Vib (V=0) 1 0.392132D+01 0.593432 1.366428 Vib (V=0) 2 0.376791D+01 0.576101 1.326522 Vib (V=0) 3 0.134462D+01 0.128600 0.296113 Vib (V=0) 4 0.134461D+01 0.128595 0.296101 Vib (V=0) 5 0.130849D+01 0.116769 0.268872 Vib (V=0) 6 0.130795D+01 0.116590 0.268459 Vib (V=0) 7 0.123114D+01 0.090308 0.207941 Vib (V=0) 8 0.114056D+01 0.057120 0.131523 Vib (V=0) 9 0.114056D+01 0.057119 0.131521 Vib (V=0) 10 0.113575D+01 0.055283 0.127293 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.466669D+08 7.669009 17.658545 Rotational 0.948112D+05 4.976860 11.459643 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000868 -0.000001580 -0.000002116 2 6 0.000001801 -0.000000087 0.000002116 3 6 -0.000000035 0.000000228 -0.000001002 4 6 -0.000000169 -0.000000555 -0.000000849 5 6 -0.000001316 0.000000864 0.000002292 6 6 -0.000001354 0.000000803 -0.000002292 7 6 0.000000425 0.000000395 0.000000849 8 6 -0.000000221 -0.000000068 0.000001002 9 1 0.000000156 0.000000293 0.000000031 10 1 -0.000000364 -0.000000025 -0.000001374 11 1 0.000000064 -0.000000455 -0.000001345 12 1 -0.000000135 -0.000000260 0.000000160 13 1 -0.000000435 -0.000000178 -0.000000572 14 1 0.000001155 -0.000000977 0.000000245 15 1 0.000001385 -0.000000609 -0.000000245 16 1 -0.000000031 0.000000469 0.000000572 17 1 0.000000174 0.000000235 -0.000000160 18 1 0.000000437 0.000000142 0.000001345 19 1 -0.000000137 0.000000338 0.000001374 20 1 -0.000000195 -0.000000269 -0.000000031 21 1 -0.000001427 0.000000542 -0.000000138 22 1 0.000000169 -0.000000249 0.000000677 23 1 -0.000001113 0.000001045 0.000000138 24 1 0.000000298 -0.000000042 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002292 RMS 0.000000876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002911 RMS 0.000000600 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 --- 0.00062 0.00068 0.00351 0.00351 0.00419 Eigenvalues --- 0.01602 0.01602 0.03124 0.03127 0.03266 Eigenvalues --- 0.03731 0.03731 0.03956 0.03961 0.03970 Eigenvalues --- 0.03970 0.04091 0.04162 0.05344 0.05344 Eigenvalues --- 0.06234 0.06235 0.06762 0.06804 0.07847 Eigenvalues --- 0.08129 0.08129 0.08134 0.08134 0.08245 Eigenvalues --- 0.08248 0.08655 0.11091 0.11107 0.11201 Eigenvalues --- 0.11986 0.11986 0.16738 0.16738 0.19888 Eigenvalues --- 0.19907 0.20405 0.26174 0.26573 0.26573 Eigenvalues --- 0.27659 0.27660 0.28083 0.28098 0.29489 Eigenvalues --- 0.32138 0.32139 0.32277 0.32277 0.32389 Eigenvalues --- 0.32389 0.32530 0.32547 0.32897 0.32897 Eigenvalues --- 0.32936 0.33176 0.33176 0.33455 0.33455 Eigenvalues --- 0.33825 Angle between quadratic step and forces= 67.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.53D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90965 0.00000 0.00000 0.00001 0.00001 2.90966 R2 2.90971 -0.00000 0.00000 -0.00000 -0.00000 2.90971 R3 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 R4 2.07992 0.00000 0.00000 0.00000 0.00000 2.07992 R5 2.90971 -0.00000 0.00000 -0.00000 -0.00000 2.90971 R6 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 R7 2.07992 0.00000 0.00000 0.00000 0.00000 2.07992 R8 2.90966 0.00000 0.00000 0.00000 0.00000 2.90966 R9 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 R10 2.07992 -0.00000 0.00000 -0.00000 -0.00000 2.07992 R11 2.90971 -0.00000 0.00000 -0.00000 -0.00000 2.90971 R12 2.07992 -0.00000 0.00000 -0.00000 -0.00000 2.07992 R13 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 R14 2.90965 0.00000 0.00000 0.00001 0.00001 2.90966 R15 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 R16 2.07992 0.00000 0.00000 0.00000 0.00000 2.07992 R17 2.90971 -0.00000 0.00000 -0.00000 -0.00000 2.90971 R18 2.07992 0.00000 0.00000 0.00000 0.00000 2.07992 R19 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 R20 2.90966 0.00000 0.00000 0.00000 0.00000 2.90966 R21 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 R22 2.07992 -0.00000 0.00000 -0.00000 -0.00000 2.07992 R23 2.07992 -0.00000 0.00000 -0.00000 -0.00000 2.07992 R24 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 A1 2.06842 0.00000 0.00000 0.00001 0.00001 2.06843 A2 1.86140 -0.00000 0.00000 -0.00001 -0.00001 1.86139 A3 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A4 1.86135 0.00000 0.00000 0.00001 0.00001 1.86136 A5 1.90904 -0.00000 0.00000 -0.00001 -0.00001 1.90904 A6 1.84029 0.00000 0.00000 -0.00000 -0.00000 1.84028 A7 2.06842 0.00000 0.00000 0.00001 0.00001 2.06843 A8 1.86140 -0.00000 0.00000 -0.00001 -0.00001 1.86139 A9 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A10 1.86135 0.00000 0.00000 0.00001 0.00001 1.86136 A11 1.90904 -0.00000 0.00000 -0.00001 -0.00001 1.90904 A12 1.84029 0.00000 0.00000 -0.00000 -0.00000 1.84028 A13 2.06844 -0.00000 0.00000 -0.00001 -0.00001 2.06843 A14 1.86135 0.00000 0.00000 0.00000 0.00000 1.86136 A15 1.90903 0.00000 0.00000 0.00000 0.00000 1.90904 A16 1.86139 0.00000 0.00000 0.00000 0.00000 1.86139 A17 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A18 1.84028 -0.00000 0.00000 0.00000 0.00000 1.84028 A19 2.06844 -0.00000 0.00000 -0.00001 -0.00001 2.06843 A20 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A21 1.86139 0.00000 0.00000 0.00000 0.00000 1.86139 A22 1.90903 0.00000 0.00000 0.00000 0.00000 1.90904 A23 1.86135 0.00000 0.00000 0.00000 0.00000 1.86136 A24 1.84028 -0.00000 0.00000 0.00000 0.00000 1.84028 A25 2.06842 0.00000 0.00000 0.00001 0.00001 2.06843 A26 1.86135 0.00000 0.00000 0.00001 0.00001 1.86136 A27 1.90904 -0.00000 0.00000 -0.00001 -0.00001 1.90904 A28 1.86140 -0.00000 0.00000 -0.00001 -0.00001 1.86139 A29 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A30 1.84029 0.00000 0.00000 -0.00000 -0.00000 1.84028 A31 2.06842 0.00000 0.00000 0.00001 0.00001 2.06843 A32 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A33 1.86140 -0.00000 0.00000 -0.00001 -0.00001 1.86139 A34 1.90904 -0.00000 0.00000 -0.00001 -0.00001 1.90904 A35 1.86135 0.00000 0.00000 0.00001 0.00001 1.86136 A36 1.84029 0.00000 0.00000 -0.00000 -0.00000 1.84028 A37 2.06844 -0.00000 0.00000 -0.00001 -0.00001 2.06843 A38 1.86135 0.00000 0.00000 0.00000 0.00000 1.86136 A39 1.90903 0.00000 0.00000 0.00000 0.00000 1.90904 A40 1.86139 0.00000 0.00000 0.00000 0.00000 1.86139 A41 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A42 1.84028 -0.00000 0.00000 0.00000 0.00000 1.84028 A43 2.06844 -0.00000 0.00000 -0.00001 -0.00001 2.06843 A44 1.90903 0.00000 0.00000 0.00000 0.00000 1.90904 A45 1.86135 0.00000 0.00000 0.00000 0.00000 1.86136 A46 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A47 1.86139 0.00000 0.00000 0.00000 0.00000 1.86139 A48 1.84028 -0.00000 0.00000 0.00000 0.00000 1.84028 D1 1.44972 -0.00000 0.00000 -0.00001 -0.00001 1.44970 D2 -2.73590 0.00000 0.00000 -0.00000 -0.00000 -2.73590 D3 -0.75384 -0.00000 0.00000 -0.00001 -0.00001 -0.75385 D4 -2.73590 0.00000 0.00000 -0.00000 -0.00000 -2.73590 D5 -0.63833 0.00000 0.00000 0.00001 0.00001 -0.63831 D6 1.34373 0.00000 0.00000 0.00000 0.00000 1.34374 D7 -0.75384 -0.00000 0.00000 -0.00001 -0.00001 -0.75385 D8 1.34373 0.00000 0.00000 0.00000 0.00000 1.34374 D9 -2.95740 0.00000 0.00000 -0.00000 -0.00000 -2.95740 D10 -1.44970 0.00000 0.00000 -0.00000 -0.00000 -1.44971 D11 0.75383 0.00000 0.00000 -0.00001 -0.00001 0.75383 D12 2.73588 0.00000 0.00000 -0.00000 -0.00000 2.73588 D13 2.73588 0.00000 0.00000 -0.00001 -0.00001 2.73588 D14 -1.34376 -0.00000 0.00000 -0.00001 -0.00001 -1.34378 D15 0.63828 0.00000 0.00000 -0.00001 -0.00001 0.63828 D16 0.75383 0.00000 0.00000 -0.00000 -0.00000 0.75383 D17 2.95737 0.00000 0.00000 -0.00001 -0.00001 2.95736 D18 -1.34377 0.00000 0.00000 -0.00000 -0.00000 -1.34378 D19 -1.44970 0.00000 0.00000 -0.00000 -0.00000 -1.44971 D20 2.73588 0.00000 0.00000 -0.00000 -0.00000 2.73588 D21 0.75383 0.00000 0.00000 -0.00001 -0.00001 0.75383 D22 2.73588 0.00000 0.00000 -0.00001 -0.00001 2.73588 D23 0.63828 0.00000 0.00000 -0.00001 -0.00001 0.63828 D24 -1.34376 -0.00000 0.00000 -0.00001 -0.00001 -1.34378 D25 0.75383 0.00000 0.00000 -0.00000 -0.00000 0.75383 D26 -1.34377 0.00000 0.00000 -0.00000 -0.00000 -1.34378 D27 2.95737 0.00000 0.00000 -0.00001 -0.00001 2.95736 D28 1.44968 0.00000 0.00000 0.00002 0.00002 1.44970 D29 -0.75387 0.00000 0.00000 0.00003 0.00003 -0.75385 D30 -2.73592 0.00000 0.00000 0.00002 0.00002 -2.73590 D31 -2.73592 0.00000 0.00000 0.00002 0.00002 -2.73590 D32 1.34371 0.00000 0.00000 0.00003 0.00003 1.34374 D33 -0.63834 0.00000 0.00000 0.00002 0.00002 -0.63831 D34 -0.75387 0.00000 0.00000 0.00003 0.00003 -0.75385 D35 -2.95743 0.00000 0.00000 0.00003 0.00003 -2.95740 D36 1.34371 0.00000 0.00000 0.00003 0.00003 1.34374 D37 -1.44970 0.00000 0.00000 -0.00000 -0.00000 -1.44971 D38 2.73588 0.00000 0.00000 -0.00001 -0.00001 2.73588 D39 0.75383 0.00000 0.00000 -0.00000 -0.00000 0.75383 D40 0.75383 0.00000 0.00000 -0.00001 -0.00001 0.75383 D41 -1.34376 -0.00000 0.00000 -0.00001 -0.00001 -1.34378 D42 2.95737 0.00000 0.00000 -0.00001 -0.00001 2.95736 D43 2.73588 0.00000 0.00000 -0.00000 -0.00000 2.73588 D44 0.63828 0.00000 0.00000 -0.00001 -0.00001 0.63828 D45 -1.34377 0.00000 0.00000 -0.00000 -0.00000 -1.34378 D46 1.44972 -0.00000 0.00000 -0.00001 -0.00001 1.44970 D47 -0.75384 -0.00000 0.00000 -0.00001 -0.00001 -0.75385 D48 -2.73590 0.00000 0.00000 -0.00000 -0.00000 -2.73590 D49 -2.73590 0.00000 0.00000 -0.00000 -0.00000 -2.73590 D50 1.34373 0.00000 0.00000 0.00000 0.00000 1.34374 D51 -0.63833 0.00000 0.00000 0.00001 0.00001 -0.63831 D52 -0.75384 -0.00000 0.00000 -0.00001 -0.00001 -0.75385 D53 -2.95740 0.00000 0.00000 -0.00000 -0.00000 -2.95740 D54 1.34373 0.00000 0.00000 0.00000 0.00000 1.34374 D55 -1.44970 0.00000 0.00000 -0.00000 -0.00000 -1.44971 D56 2.73588 0.00000 0.00000 -0.00000 -0.00000 2.73588 D57 0.75383 0.00000 0.00000 -0.00001 -0.00001 0.75383 D58 0.75383 0.00000 0.00000 -0.00000 -0.00000 0.75383 D59 -1.34377 0.00000 0.00000 -0.00000 -0.00000 -1.34378 D60 2.95737 0.00000 0.00000 -0.00001 -0.00001 2.95736 D61 2.73588 0.00000 0.00000 -0.00001 -0.00001 2.73588 D62 0.63828 0.00000 0.00000 -0.00001 -0.00001 0.63828 D63 -1.34376 -0.00000 0.00000 -0.00001 -0.00001 -1.34378 D64 1.44968 0.00000 0.00000 0.00002 0.00002 1.44970 D65 -0.75387 0.00000 0.00000 0.00003 0.00003 -0.75385 D66 -2.73592 0.00000 0.00000 0.00002 0.00002 -2.73590 D67 -2.73592 0.00000 0.00000 0.00002 0.00002 -2.73590 D68 1.34371 0.00000 0.00000 0.00003 0.00003 1.34374 D69 -0.63834 0.00000 0.00000 0.00002 0.00002 -0.63831 D70 -0.75387 0.00000 0.00000 0.00003 0.00003 -0.75385 D71 -2.95743 0.00000 0.00000 0.00003 0.00003 -2.95740 D72 1.34371 0.00000 0.00000 0.00003 0.00003 1.34374 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.763162D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5398 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,22) 1.1006 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5397 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,20) 1.1006 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5398 -DE/DX = 0.0 ! ! R12 R(4,17) 1.1006 -DE/DX = 0.0 ! ! R13 R(4,18) 1.0986 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0986 -DE/DX = 0.0 ! ! R16 R(5,16) 1.1006 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5398 -DE/DX = 0.0 ! ! R18 R(6,13) 1.1006 -DE/DX = 0.0 ! ! R19 R(6,14) 1.0986 -DE/DX = 0.0 ! ! R20 R(7,8) 1.5397 -DE/DX = 0.0 ! ! R21 R(7,11) 1.0986 -DE/DX = 0.0 ! ! R22 R(7,12) 1.1006 -DE/DX = 0.0 ! ! R23 R(8,9) 1.1006 -DE/DX = 0.0 ! ! R24 R(8,10) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.512 -DE/DX = 0.0 ! ! A2 A(2,1,23) 106.6501 -DE/DX = 0.0 ! ! A3 A(2,1,24) 109.3776 -DE/DX = 0.0 ! ! A4 A(8,1,23) 106.6473 -DE/DX = 0.0 ! ! A5 A(8,1,24) 109.3802 -DE/DX = 0.0 ! ! A6 A(23,1,24) 105.4407 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.512 -DE/DX = 0.0 ! ! A8 A(1,2,21) 106.6501 -DE/DX = 0.0 ! ! A9 A(1,2,22) 109.3776 -DE/DX = 0.0 ! ! A10 A(3,2,21) 106.6473 -DE/DX = 0.0 ! ! A11 A(3,2,22) 109.3802 -DE/DX = 0.0 ! ! A12 A(21,2,22) 105.4407 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.5129 -DE/DX = 0.0 ! ! A14 A(2,3,19) 106.6477 -DE/DX = 0.0 ! ! A15 A(2,3,20) 109.3795 -DE/DX = 0.0 ! ! A16 A(4,3,19) 106.6496 -DE/DX = 0.0 ! ! A17 A(4,3,20) 109.3776 -DE/DX = 0.0 ! ! A18 A(19,3,20) 105.4405 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.5129 -DE/DX = 0.0 ! ! A20 A(3,4,17) 109.3776 -DE/DX = 0.0 ! ! A21 A(3,4,18) 106.6496 -DE/DX = 0.0 ! ! A22 A(5,4,17) 109.3795 -DE/DX = 0.0 ! ! A23 A(5,4,18) 106.6477 -DE/DX = 0.0 ! ! A24 A(17,4,18) 105.4405 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.512 -DE/DX = 0.0 ! ! A26 A(4,5,15) 106.6473 -DE/DX = 0.0 ! ! A27 A(4,5,16) 109.3802 -DE/DX = 0.0 ! ! A28 A(6,5,15) 106.6501 -DE/DX = 0.0 ! ! A29 A(6,5,16) 109.3776 -DE/DX = 0.0 ! ! A30 A(15,5,16) 105.4407 -DE/DX = 0.0 ! ! A31 A(5,6,7) 118.512 -DE/DX = 0.0 ! ! A32 A(5,6,13) 109.3776 -DE/DX = 0.0 ! ! A33 A(5,6,14) 106.6501 -DE/DX = 0.0 ! ! A34 A(7,6,13) 109.3802 -DE/DX = 0.0 ! ! A35 A(7,6,14) 106.6473 -DE/DX = 0.0 ! ! A36 A(13,6,14) 105.4407 -DE/DX = 0.0 ! ! A37 A(6,7,8) 118.5129 -DE/DX = 0.0 ! ! A38 A(6,7,11) 106.6477 -DE/DX = 0.0 ! ! A39 A(6,7,12) 109.3795 -DE/DX = 0.0 ! ! A40 A(8,7,11) 106.6496 -DE/DX = 0.0 ! ! A41 A(8,7,12) 109.3776 -DE/DX = 0.0 ! ! A42 A(11,7,12) 105.4405 -DE/DX = 0.0 ! ! A43 A(1,8,7) 118.5129 -DE/DX = 0.0 ! ! A44 A(1,8,9) 109.3795 -DE/DX = 0.0 ! ! A45 A(1,8,10) 106.6477 -DE/DX = 0.0 ! ! A46 A(7,8,9) 109.3776 -DE/DX = 0.0 ! ! A47 A(7,8,10) 106.6496 -DE/DX = 0.0 ! ! A48 A(9,8,10) 105.4405 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 83.0626 -DE/DX = 0.0 ! ! D2 D(8,1,2,21) -156.7554 -DE/DX = 0.0 ! ! D3 D(8,1,2,22) -43.1919 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) -156.7554 -DE/DX = 0.0 ! ! D5 D(23,1,2,21) -36.5734 -DE/DX = 0.0 ! ! D6 D(23,1,2,22) 76.9901 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -43.1919 -DE/DX = 0.0 ! ! D8 D(24,1,2,21) 76.9901 -DE/DX = 0.0 ! ! D9 D(24,1,2,22) -169.4464 -DE/DX = 0.0 ! ! D10 D(2,1,8,7) -83.062 -DE/DX = 0.0 ! ! D11 D(2,1,8,9) 43.1914 -DE/DX = 0.0 ! ! D12 D(2,1,8,10) 156.7544 -DE/DX = 0.0 ! ! D13 D(23,1,8,7) 156.7546 -DE/DX = 0.0 ! ! D14 D(23,1,8,9) -76.992 -DE/DX = 0.0 ! ! D15 D(23,1,8,10) 36.5709 -DE/DX = 0.0 ! ! D16 D(24,1,8,7) 43.1912 -DE/DX = 0.0 ! ! D17 D(24,1,8,9) 169.4447 -DE/DX = 0.0 ! ! D18 D(24,1,8,10) -76.9924 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -83.062 -DE/DX = 0.0 ! ! D20 D(1,2,3,19) 156.7544 -DE/DX = 0.0 ! ! D21 D(1,2,3,20) 43.1914 -DE/DX = 0.0 ! ! D22 D(21,2,3,4) 156.7546 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 36.5709 -DE/DX = 0.0 ! ! D24 D(21,2,3,20) -76.992 -DE/DX = 0.0 ! ! D25 D(22,2,3,4) 43.1912 -DE/DX = 0.0 ! ! D26 D(22,2,3,19) -76.9924 -DE/DX = 0.0 ! ! D27 D(22,2,3,20) 169.4447 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 83.0605 -DE/DX = 0.0 ! ! D29 D(2,3,4,17) -43.1939 -DE/DX = 0.0 ! ! D30 D(2,3,4,18) -156.7568 -DE/DX = 0.0 ! ! D31 D(19,3,4,5) -156.7568 -DE/DX = 0.0 ! ! D32 D(19,3,4,17) 76.9888 -DE/DX = 0.0 ! ! D33 D(19,3,4,18) -36.5741 -DE/DX = 0.0 ! ! D34 D(20,3,4,5) -43.1939 -DE/DX = 0.0 ! ! D35 D(20,3,4,17) -169.4482 -DE/DX = 0.0 ! ! D36 D(20,3,4,18) 76.9888 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -83.062 -DE/DX = 0.0 ! ! D38 D(3,4,5,15) 156.7546 -DE/DX = 0.0 ! ! D39 D(3,4,5,16) 43.1912 -DE/DX = 0.0 ! ! D40 D(17,4,5,6) 43.1914 -DE/DX = 0.0 ! ! D41 D(17,4,5,15) -76.992 -DE/DX = 0.0 ! ! D42 D(17,4,5,16) 169.4447 -DE/DX = 0.0 ! ! D43 D(18,4,5,6) 156.7544 -DE/DX = 0.0 ! ! D44 D(18,4,5,15) 36.5709 -DE/DX = 0.0 ! ! D45 D(18,4,5,16) -76.9924 -DE/DX = 0.0 ! ! D46 D(4,5,6,7) 83.0626 -DE/DX = 0.0 ! ! D47 D(4,5,6,13) -43.1919 -DE/DX = 0.0 ! ! D48 D(4,5,6,14) -156.7554 -DE/DX = 0.0 ! ! D49 D(15,5,6,7) -156.7554 -DE/DX = 0.0 ! ! D50 D(15,5,6,13) 76.9901 -DE/DX = 0.0 ! ! D51 D(15,5,6,14) -36.5734 -DE/DX = 0.0 ! ! D52 D(16,5,6,7) -43.1919 -DE/DX = 0.0 ! ! D53 D(16,5,6,13) -169.4464 -DE/DX = 0.0 ! ! D54 D(16,5,6,14) 76.9901 -DE/DX = 0.0 ! ! D55 D(5,6,7,8) -83.062 -DE/DX = 0.0 ! ! D56 D(5,6,7,11) 156.7544 -DE/DX = 0.0 ! ! D57 D(5,6,7,12) 43.1914 -DE/DX = 0.0 ! ! D58 D(13,6,7,8) 43.1912 -DE/DX = 0.0 ! ! D59 D(13,6,7,11) -76.9924 -DE/DX = 0.0 ! ! D60 D(13,6,7,12) 169.4447 -DE/DX = 0.0 ! ! D61 D(14,6,7,8) 156.7546 -DE/DX = 0.0 ! ! D62 D(14,6,7,11) 36.5709 -DE/DX = 0.0 ! ! D63 D(14,6,7,12) -76.992 -DE/DX = 0.0 ! ! D64 D(6,7,8,1) 83.0605 -DE/DX = 0.0 ! ! D65 D(6,7,8,9) -43.1939 -DE/DX = 0.0 ! ! D66 D(6,7,8,10) -156.7568 -DE/DX = 0.0 ! ! D67 D(11,7,8,1) -156.7568 -DE/DX = 0.0 ! ! D68 D(11,7,8,9) 76.9888 -DE/DX = 0.0 ! ! D69 D(11,7,8,10) -36.5741 -DE/DX = 0.0 ! ! D70 D(12,7,8,1) -43.1939 -DE/DX = 0.0 ! ! D71 D(12,7,8,9) -169.4482 -DE/DX = 0.0 ! ! D72 D(12,7,8,10) 76.9888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.817362D+02 0.121121D+02 0.134765D+02 aniso 0.146435D+02 0.216994D+01 0.241439D+01 xx 0.826773D+02 0.122515D+02 0.136317D+02 yx -0.630737D+01 -0.934656D+00 -0.103995D+01 yy 0.765204D+02 0.113391D+02 0.126165D+02 zx 0.154576D+01 0.229058D+00 0.254861D+00 zy 0.247450D+01 0.366682D+00 0.407989D+00 zz 0.860109D+02 0.127455D+02 0.141813D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C8H16\BESSELMAN\06-Oct-2019\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C8H16 cyclooctane D2d\\0,1\C,0.1437972134,0.0643899384,0.0090261672 \C,0.0052070554,-0.1574693283,1.5263617544\C,1.2664414871,-0.050209951 9,2.4030755994\C,2.1882717355,-1.2781211761,2.5180239699\C,3.231101541 6,-1.5204904543,1.41140427\C,2.7836517215,-2.2367815026,0.1239836539\C 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WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 8 minutes 13.4 seconds. Elapsed time: 0 days 0 hours 8 minutes 13.6 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 6 10:09:26 2019.