Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/530565/Gau-10796.inp" -scrdir="/scratch/webmo-13362/530565/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10797. 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 11-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C10H20 B Isomer 2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 H 5 B11 6 A10 1 D9 0 H 5 B12 6 A11 1 D10 0 C 4 B13 3 A12 2 D11 0 C 14 B14 4 A13 3 D12 0 H 15 B15 14 A14 4 D13 0 H 15 B16 14 A15 4 D14 0 H 15 B17 14 A16 4 D15 0 H 14 B18 4 A17 3 D16 0 H 14 B19 4 A18 3 D17 0 H 4 B20 3 A19 2 D18 0 H 3 B21 2 A20 1 D19 0 H 3 B22 2 A21 1 D20 0 H 2 B23 1 A22 6 D21 0 C 2 B24 1 A23 6 D22 0 H 25 B25 2 A24 1 D23 0 H 25 B26 2 A25 1 D24 0 H 25 B27 2 A26 1 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.53816 B2 1.53867 B3 1.54191 B4 1.53998 B5 1.53822 B6 1.53793 B7 1.11402 B8 1.11439 B9 1.11439 B10 1.11685 B11 1.11577 B12 1.11404 B13 1.54315 B14 1.53532 B15 1.11487 B16 1.11425 B17 1.11346 B18 1.11365 B19 1.11629 B20 1.11873 B21 1.11584 B22 1.11564 B23 1.11688 B24 1.53804 B25 1.11439 B26 1.11437 B27 1.11398 B28 1.11516 B29 1.11588 A1 110.34437 A2 112.89284 A3 109.17875 A4 111.80762 A5 110.8071 A6 111.33698 A7 111.17701 A8 111.16449 A9 108.63513 A10 108.35993 A11 110.27319 A12 111.84531 A13 113.973 A14 110.83393 A15 111.31179 A16 111.88431 A17 111.07315 A18 108.60345 A19 107.32309 A20 108.47179 A21 110.04372 A22 108.45468 A23 110.79307 A24 111.16448 A25 111.18779 A26 111.32794 A27 109.22547 A28 109.67032 D1 55.49845 D2 -54.94192 D3 -55.33796 D4 178.71951 D5 -61.39967 D6 58.7713 D7 178.41945 D8 -63.47961 D9 64.00785 D10 179.42547 D11 72.60613 D12 172.57638 D13 -173.27146 D14 -53.62615 D15 67.63239 D16 -64.17999 D17 52.40494 D18 -171.35937 D19 -65.2278 D20 178.76855 D21 63.90069 D22 -178.47839 D23 -178.41323 D24 -58.74453 D25 61.41661 D26 65.69099 D27 -177.20366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5382 estimate D2E/DX2 ! ! R2 R(1,6) 1.5382 estimate D2E/DX2 ! ! R3 R(1,29) 1.1152 estimate D2E/DX2 ! ! R4 R(1,30) 1.1159 estimate D2E/DX2 ! ! R5 R(2,3) 1.5387 estimate D2E/DX2 ! ! R6 R(2,24) 1.1169 estimate D2E/DX2 ! ! R7 R(2,25) 1.538 estimate D2E/DX2 ! ! R8 R(3,4) 1.5419 estimate D2E/DX2 ! ! R9 R(3,22) 1.1158 estimate D2E/DX2 ! ! R10 R(3,23) 1.1156 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,14) 1.5431 estimate D2E/DX2 ! ! R13 R(4,21) 1.1187 estimate D2E/DX2 ! ! R14 R(5,6) 1.5379 estimate D2E/DX2 ! ! R15 R(5,12) 1.1158 estimate D2E/DX2 ! ! R16 R(5,13) 1.114 estimate D2E/DX2 ! ! R17 R(6,7) 1.5379 estimate D2E/DX2 ! ! R18 R(6,11) 1.1168 estimate D2E/DX2 ! ! R19 R(7,8) 1.114 estimate D2E/DX2 ! ! R20 R(7,9) 1.1144 estimate D2E/DX2 ! ! R21 R(7,10) 1.1144 estimate D2E/DX2 ! ! R22 R(14,15) 1.5353 estimate D2E/DX2 ! ! R23 R(14,19) 1.1137 estimate D2E/DX2 ! ! R24 R(14,20) 1.1163 estimate D2E/DX2 ! ! R25 R(15,16) 1.1149 estimate D2E/DX2 ! ! R26 R(15,17) 1.1143 estimate D2E/DX2 ! ! R27 R(15,18) 1.1135 estimate D2E/DX2 ! ! R28 R(25,26) 1.1144 estimate D2E/DX2 ! ! R29 R(25,27) 1.1144 estimate D2E/DX2 ! ! R30 R(25,28) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8076 estimate D2E/DX2 ! ! A2 A(2,1,29) 109.2255 estimate D2E/DX2 ! ! A3 A(2,1,30) 109.6703 estimate D2E/DX2 ! ! A4 A(6,1,29) 109.2424 estimate D2E/DX2 ! ! A5 A(6,1,30) 109.6638 estimate D2E/DX2 ! ! A6 A(29,1,30) 107.1139 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.3444 estimate D2E/DX2 ! ! A8 A(1,2,24) 108.4547 estimate D2E/DX2 ! ! A9 A(1,2,25) 110.7931 estimate D2E/DX2 ! ! A10 A(3,2,24) 108.9276 estimate D2E/DX2 ! ! A11 A(3,2,25) 110.8417 estimate D2E/DX2 ! ! A12 A(24,2,25) 107.3831 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.8928 estimate D2E/DX2 ! ! A14 A(2,3,22) 108.4718 estimate D2E/DX2 ! ! A15 A(2,3,23) 110.0437 estimate D2E/DX2 ! ! A16 A(4,3,22) 108.8559 estimate D2E/DX2 ! ! A17 A(4,3,23) 109.9646 estimate D2E/DX2 ! ! A18 A(22,3,23) 106.3833 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.1787 estimate D2E/DX2 ! ! A20 A(3,4,14) 111.8453 estimate D2E/DX2 ! ! A21 A(3,4,21) 107.3231 estimate D2E/DX2 ! ! A22 A(5,4,14) 114.3323 estimate D2E/DX2 ! ! A23 A(5,4,21) 107.658 estimate D2E/DX2 ! ! A24 A(14,4,21) 106.148 estimate D2E/DX2 ! ! A25 A(4,5,6) 112.8072 estimate D2E/DX2 ! ! A26 A(4,5,12) 108.6785 estimate D2E/DX2 ! ! A27 A(4,5,13) 110.6008 estimate D2E/DX2 ! ! A28 A(6,5,12) 108.3599 estimate D2E/DX2 ! ! A29 A(6,5,13) 110.2732 estimate D2E/DX2 ! ! A30 A(12,5,13) 105.8421 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.0897 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.8071 estimate D2E/DX2 ! ! A33 A(1,6,11) 108.6351 estimate D2E/DX2 ! ! A34 A(5,6,7) 110.8752 estimate D2E/DX2 ! ! A35 A(5,6,11) 108.915 estimate D2E/DX2 ! ! A36 A(7,6,11) 107.4346 estimate D2E/DX2 ! ! A37 A(6,7,8) 111.337 estimate D2E/DX2 ! ! A38 A(6,7,9) 111.177 estimate D2E/DX2 ! ! A39 A(6,7,10) 111.1645 estimate D2E/DX2 ! ! A40 A(8,7,9) 107.7628 estimate D2E/DX2 ! ! A41 A(8,7,10) 107.7773 estimate D2E/DX2 ! ! A42 A(9,7,10) 107.4411 estimate D2E/DX2 ! ! A43 A(4,14,15) 113.973 estimate D2E/DX2 ! ! A44 A(4,14,19) 111.0732 estimate D2E/DX2 ! ! A45 A(4,14,20) 108.6035 estimate D2E/DX2 ! ! A46 A(15,14,19) 108.7428 estimate D2E/DX2 ! ! A47 A(15,14,20) 107.7955 estimate D2E/DX2 ! ! A48 A(19,14,20) 106.324 estimate D2E/DX2 ! ! A49 A(14,15,16) 110.8339 estimate D2E/DX2 ! ! A50 A(14,15,17) 111.3118 estimate D2E/DX2 ! ! A51 A(14,15,18) 111.8843 estimate D2E/DX2 ! ! A52 A(16,15,17) 107.5425 estimate D2E/DX2 ! ! A53 A(16,15,18) 106.8079 estimate D2E/DX2 ! ! A54 A(17,15,18) 108.2469 estimate D2E/DX2 ! ! A55 A(2,25,26) 111.1645 estimate D2E/DX2 ! ! A56 A(2,25,27) 111.1878 estimate D2E/DX2 ! ! A57 A(2,25,28) 111.3279 estimate D2E/DX2 ! ! A58 A(26,25,27) 107.4517 estimate D2E/DX2 ! ! A59 A(26,25,28) 107.7737 estimate D2E/DX2 ! ! A60 A(27,25,28) 107.7542 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.338 estimate D2E/DX2 ! ! D2 D(6,1,2,24) 63.9007 estimate D2E/DX2 ! ! D3 D(6,1,2,25) -178.4784 estimate D2E/DX2 ! ! D4 D(29,1,2,3) 65.691 estimate D2E/DX2 ! ! D5 D(29,1,2,24) -175.0704 estimate D2E/DX2 ! ! D6 D(29,1,2,25) -57.4494 estimate D2E/DX2 ! ! D7 D(30,1,2,3) -177.2037 estimate D2E/DX2 ! ! D8 D(30,1,2,24) -57.965 estimate D2E/DX2 ! ! D9 D(30,1,2,25) 59.6559 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.7034 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.7195 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -63.4796 estimate D2E/DX2 ! ! D13 D(29,1,6,5) -65.3158 estimate D2E/DX2 ! ! D14 D(29,1,6,7) 57.7004 estimate D2E/DX2 ! ! D15 D(29,1,6,11) 175.5012 estimate D2E/DX2 ! ! D16 D(30,1,6,5) 177.5728 estimate D2E/DX2 ! ! D17 D(30,1,6,7) -59.411 estimate D2E/DX2 ! ! D18 D(30,1,6,11) 58.3899 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.4984 estimate D2E/DX2 ! ! D20 D(1,2,3,22) -65.2278 estimate D2E/DX2 ! ! D21 D(1,2,3,23) 178.7686 estimate D2E/DX2 ! ! D22 D(24,2,3,4) -63.4527 estimate D2E/DX2 ! ! D23 D(24,2,3,22) 175.8211 estimate D2E/DX2 ! ! D24 D(24,2,3,23) 59.8174 estimate D2E/DX2 ! ! D25 D(25,2,3,4) 178.6106 estimate D2E/DX2 ! ! D26 D(25,2,3,22) 57.8843 estimate D2E/DX2 ! ! D27 D(25,2,3,23) -58.1193 estimate D2E/DX2 ! ! D28 D(1,2,25,26) -178.4132 estimate D2E/DX2 ! ! D29 D(1,2,25,27) -58.7445 estimate D2E/DX2 ! ! D30 D(1,2,25,28) 61.4166 estimate D2E/DX2 ! ! D31 D(3,2,25,26) 58.7341 estimate D2E/DX2 ! ! D32 D(3,2,25,27) 178.4028 estimate D2E/DX2 ! ! D33 D(3,2,25,28) -61.4361 estimate D2E/DX2 ! ! D34 D(24,2,25,26) -60.1392 estimate D2E/DX2 ! ! D35 D(24,2,25,27) 59.5295 estimate D2E/DX2 ! ! D36 D(24,2,25,28) 179.6907 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -54.9419 estimate D2E/DX2 ! ! D38 D(2,3,4,14) 72.6061 estimate D2E/DX2 ! ! D39 D(2,3,4,21) -171.3594 estimate D2E/DX2 ! ! D40 D(22,3,4,5) 65.5651 estimate D2E/DX2 ! ! D41 D(22,3,4,14) -166.8869 estimate D2E/DX2 ! ! D42 D(22,3,4,21) -50.8524 estimate D2E/DX2 ! ! D43 D(23,3,4,5) -178.2559 estimate D2E/DX2 ! ! D44 D(23,3,4,14) -50.7079 estimate D2E/DX2 ! ! D45 D(23,3,4,21) 65.3266 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 55.42 estimate D2E/DX2 ! ! D47 D(3,4,5,12) -64.7693 estimate D2E/DX2 ! ! D48 D(3,4,5,13) 179.4501 estimate D2E/DX2 ! ! D49 D(14,4,5,6) -70.7128 estimate D2E/DX2 ! ! D50 D(14,4,5,12) 169.0979 estimate D2E/DX2 ! ! D51 D(14,4,5,13) 53.3174 estimate D2E/DX2 ! ! D52 D(21,4,5,6) 171.6239 estimate D2E/DX2 ! ! D53 D(21,4,5,12) 51.4347 estimate D2E/DX2 ! ! D54 D(21,4,5,13) -64.3459 estimate D2E/DX2 ! ! D55 D(3,4,14,15) 172.5764 estimate D2E/DX2 ! ! D56 D(3,4,14,19) -64.18 estimate D2E/DX2 ! ! D57 D(3,4,14,20) 52.4049 estimate D2E/DX2 ! ! D58 D(5,4,14,15) -62.6932 estimate D2E/DX2 ! ! D59 D(5,4,14,19) 60.5504 estimate D2E/DX2 ! ! D60 D(5,4,14,20) 177.1354 estimate D2E/DX2 ! ! D61 D(21,4,14,15) 55.8297 estimate D2E/DX2 ! ! D62 D(21,4,14,19) 179.0734 estimate D2E/DX2 ! ! D63 D(21,4,14,20) -64.3417 estimate D2E/DX2 ! ! D64 D(4,5,6,1) -56.3642 estimate D2E/DX2 ! ! D65 D(4,5,6,7) -179.3404 estimate D2E/DX2 ! ! D66 D(4,5,6,11) 62.6478 estimate D2E/DX2 ! ! D67 D(12,5,6,1) 64.0078 estimate D2E/DX2 ! ! D68 D(12,5,6,7) -58.9684 estimate D2E/DX2 ! ! D69 D(12,5,6,11) -176.9801 estimate D2E/DX2 ! ! D70 D(13,5,6,1) 179.4255 estimate D2E/DX2 ! ! D71 D(13,5,6,7) 56.4492 estimate D2E/DX2 ! ! D72 D(13,5,6,11) -61.5625 estimate D2E/DX2 ! ! D73 D(1,6,7,8) -61.3997 estimate D2E/DX2 ! ! D74 D(1,6,7,9) 58.7713 estimate D2E/DX2 ! ! D75 D(1,6,7,10) 178.4194 estimate D2E/DX2 ! ! D76 D(5,6,7,8) 61.161 estimate D2E/DX2 ! ! D77 D(5,6,7,9) -178.6681 estimate D2E/DX2 ! ! D78 D(5,6,7,10) -59.0199 estimate D2E/DX2 ! ! D79 D(11,6,7,8) -179.9306 estimate D2E/DX2 ! ! D80 D(11,6,7,9) -59.7596 estimate D2E/DX2 ! ! D81 D(11,6,7,10) 59.8885 estimate D2E/DX2 ! ! D82 D(4,14,15,16) -173.2715 estimate D2E/DX2 ! ! D83 D(4,14,15,17) -53.6261 estimate D2E/DX2 ! ! D84 D(4,14,15,18) 67.6324 estimate D2E/DX2 ! ! D85 D(19,14,15,16) 62.2275 estimate D2E/DX2 ! ! D86 D(19,14,15,17) -178.1272 estimate D2E/DX2 ! ! D87 D(19,14,15,18) -56.8686 estimate D2E/DX2 ! ! D88 D(20,14,15,16) -52.6472 estimate D2E/DX2 ! ! D89 D(20,14,15,17) 66.9981 estimate D2E/DX2 ! ! D90 D(20,14,15,18) -171.7434 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= 180 maximum allowed number of steps= 180. 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 1.538158 3 6 0 1.442691 0.000000 2.073096 4 6 0 2.284816 1.170616 1.527230 5 6 0 2.244590 1.148145 -0.012061 6 6 0 0.812235 1.174678 -0.571437 7 6 0 0.823462 1.134428 -2.108800 8 1 0 1.300681 0.201293 -2.486373 9 1 0 -0.211301 1.177579 -2.520207 10 1 0 1.386618 1.998990 -2.529819 11 1 0 0.321644 2.130157 -0.265286 12 1 0 2.744088 0.216456 -0.369008 13 1 0 2.838702 1.991776 -0.432057 14 6 0 1.869760 2.518041 2.154512 15 6 0 2.791152 3.688860 1.783812 16 1 0 2.517953 4.605278 2.356942 17 1 0 3.856076 3.454412 2.013006 18 1 0 2.716277 3.950138 0.704037 19 1 0 0.824394 2.783686 1.877270 20 1 0 1.882482 2.412487 3.265725 21 1 0 3.343856 0.994135 1.841634 22 1 0 1.928351 -0.960960 1.780210 23 1 0 1.436921 0.022524 3.188496 24 1 0 -0.517482 0.924460 1.891710 25 6 0 -0.786071 -1.203972 2.084152 26 1 0 -0.814193 -1.194407 3.198150 27 1 0 -1.840289 -1.193910 1.723134 28 1 0 -0.326503 -2.166859 1.763850 29 1 0 0.433464 -0.959614 -0.367208 30 1 0 -1.049515 0.051263 -0.375615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538158 0.000000 3 C 2.525685 1.538674 0.000000 4 C 2.987165 2.567264 1.541909 0.000000 5 C 2.521223 2.959662 2.511803 1.539981 0.000000 6 C 1.538225 2.547545 2.961570 2.563770 1.537936 7 C 2.532203 3.907085 4.377056 3.918875 2.533003 8 H 2.813243 4.234281 4.566118 4.244658 2.812421 9 H 2.789764 4.231036 5.022033 4.755250 3.510423 10 H 3.509794 4.739947 5.018558 4.237052 2.792697 11 H 2.170576 2.809525 3.355942 2.826283 2.173981 12 H 2.777236 3.348754 2.775673 2.171882 1.115775 13 H 3.494578 3.988377 3.491677 2.195428 1.114038 14 C 3.805056 3.196314 2.555298 1.543148 2.590589 15 C 4.957842 4.632339 3.938238 2.581427 3.158975 16 H 5.753594 5.312163 4.737651 3.541141 4.199842 17 H 5.554681 5.198824 4.214380 2.814350 3.466505 18 H 4.845350 4.865953 4.370347 2.930793 2.930264 19 H 3.457265 2.922932 2.858242 2.203941 2.874287 20 H 4.475354 3.514018 2.726880 2.174047 3.531794 21 H 3.944781 3.501682 2.157848 1.118733 2.160623 22 H 2.794840 2.168080 1.115837 2.175933 2.785780 23 H 3.497393 2.188348 1.115642 2.190169 3.487537 24 H 2.168174 1.116877 2.174812 2.836602 3.362056 25 C 2.532025 1.538040 2.533190 3.921629 4.371667 26 H 3.509656 2.201157 2.790320 4.241363 5.014894 27 H 2.789494 2.201432 3.510820 4.758766 5.018203 28 H 2.813014 2.202911 2.814420 4.244256 4.555615 29 H 1.115164 2.176963 2.809712 3.399159 2.801598 30 H 1.115883 2.183262 3.494267 3.998941 3.490909 6 7 8 9 10 6 C 0.000000 7 C 1.537931 0.000000 8 H 2.202961 1.114020 0.000000 9 H 2.201213 1.114385 1.800103 0.000000 10 H 2.201060 1.114392 1.800274 1.796707 0.000000 11 H 1.116848 2.154494 3.100364 2.505216 2.505890 12 H 2.165923 2.749245 2.562594 3.779648 3.112756 13 H 2.189440 2.758207 3.129146 3.784945 2.551314 14 C 3.217729 4.602711 5.218140 5.289674 4.737699 15 C 3.972961 5.054637 5.711314 5.817718 4.841052 16 H 4.822229 5.904316 6.658418 6.556259 5.652706 17 H 4.597989 5.618573 6.112057 6.502119 5.371567 18 H 3.599359 4.407155 5.122154 5.162707 4.004096 19 H 2.930055 4.313793 5.092837 4.794795 4.511572 20 H 4.171500 5.624987 6.189871 6.275822 5.831397 21 H 3.502088 4.688070 4.851269 5.630139 4.893886 22 H 3.367033 4.553661 4.466378 5.257856 5.256532 23 H 3.981807 5.447385 5.679318 6.053105 6.050460 24 H 2.810311 4.224488 4.795445 4.429766 4.932558 25 C 3.907009 5.063552 5.217183 5.215580 6.022315 26 H 4.740002 6.022384 6.223702 6.220081 6.917440 27 H 4.232157 5.215405 5.434357 5.126745 6.220543 28 H 4.232748 5.217119 5.130327 5.436145 6.222915 29 H 2.177241 2.751409 2.567222 3.101406 3.786650 30 H 2.183236 2.772223 3.162472 2.563292 3.790644 11 12 13 14 15 11 H 0.000000 12 H 3.088891 0.000000 13 H 2.526370 1.778958 0.000000 14 C 2.898713 3.525606 2.811786 0.000000 15 C 3.567468 4.085883 2.791492 1.535317 0.000000 16 H 4.222094 5.171431 3.835594 2.194924 1.114871 17 H 4.408682 4.170716 3.025341 2.200515 1.114253 18 H 3.160092 3.884917 2.267350 2.207118 1.113457 19 H 2.295736 3.914290 3.165052 1.113651 2.167074 20 H 3.870913 4.333152 3.842519 1.116288 2.156589 21 H 3.855312 2.418977 2.533800 2.143162 2.751431 22 H 4.039872 2.582804 3.800200 3.499569 4.729193 23 H 4.196971 3.795014 4.353315 2.735704 4.153203 24 H 2.609687 4.031123 4.219364 2.882271 4.312842 25 C 4.226501 4.527432 5.448220 4.572939 6.068487 26 H 4.933380 5.232258 6.055891 4.698410 6.232589 27 H 4.435898 5.232849 6.056931 5.265846 6.730184 28 H 4.796022 4.433712 5.668755 5.188880 6.633974 29 H 3.093473 2.592706 3.807897 4.529470 5.638607 30 H 2.492800 3.797203 4.345919 4.583525 5.713664 16 17 18 19 20 16 H 0.000000 17 H 1.798153 0.000000 18 H 1.789032 1.805073 0.000000 19 H 2.533066 3.107956 2.513226 0.000000 20 H 2.457243 2.559294 3.101908 1.784697 0.000000 21 H 3.740055 2.518869 3.228922 3.090543 2.485030 22 H 5.627011 4.823467 5.088994 3.905191 3.686327 23 H 4.781395 4.360268 4.820315 3.117453 2.432367 24 H 4.793613 5.054046 4.585028 2.292937 3.140377 25 C 6.688675 6.576864 6.382476 4.305557 4.647157 26 H 6.741452 6.695334 6.719461 4.500546 4.504032 27 H 7.281935 7.357955 6.947092 4.790153 5.407838 28 H 7.369160 7.011044 6.913708 5.083829 5.301476 29 H 6.537133 6.071517 5.519462 4.382100 5.164196 30 H 6.397870 6.430533 5.527030 4.006640 5.237494 21 22 23 24 25 21 H 0.000000 22 H 2.414503 0.000000 23 H 2.528728 1.786620 0.000000 24 H 3.862291 3.090200 2.512933 0.000000 25 C 4.684740 2.742174 2.768675 2.153926 0.000000 26 H 4.890729 3.096223 2.559010 2.506875 1.114394 27 H 5.628228 3.776264 3.790397 2.503144 1.114366 28 H 4.844530 2.557113 3.151615 3.099850 1.113978 29 H 4.143248 2.616505 3.822898 3.091398 2.748844 30 H 5.010680 3.813117 4.345811 2.487226 2.774071 26 27 28 29 30 26 H 0.000000 27 H 1.796815 0.000000 28 H 1.800200 1.799954 0.000000 29 H 3.784647 3.097480 2.564449 0.000000 30 H 3.791947 2.565254 3.165457 1.794761 0.000000 Stoichiometry C10H20 Framework group C1[X(C10H20)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569511 0.677673 -0.222118 2 6 0 1.387325 -0.844482 -0.347740 3 6 0 0.423913 -1.359172 0.735980 4 6 0 -0.941110 -0.642418 0.714524 5 6 0 -0.716335 0.877225 0.822704 6 6 0 0.223026 1.420011 -0.267356 7 6 0 0.429206 2.935718 -0.108127 8 1 0 0.897053 3.180304 0.872860 9 1 0 1.090159 3.338506 -0.909849 10 1 0 -0.540137 3.482162 -0.168463 11 1 0 -0.245279 1.249174 -1.266783 12 1 0 -0.265948 1.101834 1.818523 13 1 0 -1.688944 1.419969 0.799423 14 6 0 -1.797354 -1.074027 -0.494553 15 6 0 -3.232734 -0.529780 -0.468497 16 1 0 -3.838111 -0.968212 -1.295680 17 1 0 -3.743144 -0.779398 0.490009 18 1 0 -3.259965 0.575495 -0.600445 19 1 0 -1.317555 -0.772186 -1.453148 20 1 0 -1.855367 -2.188699 -0.510070 21 1 0 -1.502721 -0.968100 1.625615 22 1 0 0.897958 -1.202299 1.733860 23 1 0 0.278000 -2.459794 0.626443 24 1 0 0.954144 -1.066952 -1.352864 25 6 0 2.743131 -1.565580 -0.261857 26 1 0 2.621340 -2.666902 -0.380730 27 1 0 3.435813 -1.217603 -1.062428 28 1 0 3.238188 -1.382117 0.719064 29 1 0 2.083882 0.907758 0.740210 30 1 0 2.229161 1.046055 -1.043308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4602718 1.0629958 0.7072509 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 360 primitive gaussians, 190 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.8902095523 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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. 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) = -393.130636312 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18273 -10.18233 -10.18148 -10.17908 -10.17586 Alpha occ. eigenvalues -- -10.17468 -10.17439 -10.17436 -10.17348 -10.17309 Alpha occ. eigenvalues -- -0.83490 -0.77436 -0.76464 -0.71539 -0.66692 Alpha occ. eigenvalues -- -0.66234 -0.61718 -0.57354 -0.56159 -0.52325 Alpha occ. eigenvalues -- -0.46405 -0.45449 -0.44380 -0.43350 -0.41936 Alpha occ. eigenvalues -- -0.40358 -0.39084 -0.38237 -0.37391 -0.37222 Alpha occ. eigenvalues -- -0.36032 -0.35295 -0.34956 -0.33764 -0.32171 Alpha occ. eigenvalues -- -0.31859 -0.31515 -0.29846 -0.28405 -0.28276 Alpha virt. eigenvalues -- 0.07525 0.09024 0.10073 0.10965 0.12898 Alpha virt. eigenvalues -- 0.14091 0.14235 0.14963 0.15613 0.15991 Alpha virt. eigenvalues -- 0.16685 0.17380 0.17468 0.18164 0.19058 Alpha virt. eigenvalues -- 0.19383 0.19689 0.20814 0.21333 0.22417 Alpha virt. eigenvalues -- 0.23341 0.24189 0.24661 0.25549 0.27838 Alpha virt. eigenvalues -- 0.28277 0.28992 0.29710 0.29940 0.31122 Alpha virt. eigenvalues -- 0.49992 0.50606 0.51415 0.51853 0.53514 Alpha virt. eigenvalues -- 0.54267 0.54972 0.58265 0.60296 0.61951 Alpha virt. eigenvalues -- 0.62675 0.63588 0.65086 0.67125 0.68142 Alpha virt. eigenvalues -- 0.70120 0.70491 0.71630 0.72985 0.76476 Alpha virt. eigenvalues -- 0.77629 0.78480 0.79692 0.81480 0.82520 Alpha virt. eigenvalues -- 0.84219 0.85722 0.86454 0.87608 0.88492 Alpha virt. eigenvalues -- 0.88916 0.90192 0.90839 0.91126 0.91839 Alpha virt. eigenvalues -- 0.92627 0.93074 0.93714 0.95071 0.95479 Alpha virt. eigenvalues -- 0.96002 0.96758 0.97503 0.98084 1.00086 Alpha virt. eigenvalues -- 1.01538 1.05456 1.09490 1.12428 1.18277 Alpha virt. eigenvalues -- 1.21247 1.26644 1.34591 1.37633 1.39394 Alpha virt. eigenvalues -- 1.43736 1.46026 1.49191 1.52347 1.57905 Alpha virt. eigenvalues -- 1.60873 1.64164 1.71285 1.72767 1.75856 Alpha virt. eigenvalues -- 1.76732 1.78559 1.80431 1.85323 1.85978 Alpha virt. eigenvalues -- 1.88443 1.90406 1.90668 1.91781 1.94676 Alpha virt. eigenvalues -- 1.96935 1.99288 1.99431 2.00510 2.03259 Alpha virt. eigenvalues -- 2.04532 2.06761 2.09294 2.12381 2.14848 Alpha virt. eigenvalues -- 2.16592 2.20221 2.21154 2.22014 2.22869 Alpha virt. eigenvalues -- 2.23528 2.25558 2.30131 2.33771 2.35701 Alpha virt. eigenvalues -- 2.40029 2.40882 2.46717 2.47317 2.49830 Alpha virt. eigenvalues -- 2.53587 2.55962 2.60147 2.65149 2.71354 Alpha virt. eigenvalues -- 2.73399 2.77258 2.82823 2.83665 2.86706 Alpha virt. eigenvalues -- 4.12248 4.18033 4.22402 4.30611 4.33518 Alpha virt. eigenvalues -- 4.35199 4.46314 4.63675 4.64809 4.66721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064861 0.382586 -0.046080 -0.010062 -0.045703 0.382290 2 C 0.382586 4.884907 0.385074 -0.032921 -0.016969 -0.029436 3 C -0.046080 0.385074 5.079601 0.372252 -0.043868 -0.016585 4 C -0.010062 -0.032921 0.372252 4.913549 0.371147 -0.033978 5 C -0.045703 -0.016969 -0.043868 0.371147 5.086618 0.383754 6 C 0.382290 -0.029436 -0.016585 -0.033978 0.383754 4.885275 7 C -0.047332 0.003993 0.000307 0.004321 -0.047280 0.367404 8 H -0.006310 0.000046 -0.000006 0.000018 -0.006100 -0.032705 9 H -0.003566 0.000016 -0.000003 -0.000150 0.004736 -0.029237 10 H 0.004690 -0.000145 0.000002 0.000024 -0.003724 -0.028535 11 H -0.046159 -0.004084 -0.000529 -0.005248 -0.047785 0.374546 12 H -0.007090 -0.000678 -0.003863 -0.034169 0.360593 -0.041424 13 H 0.005249 0.000161 0.004970 -0.033546 0.360757 -0.035065 14 C -0.001427 -0.006931 -0.045286 0.383567 -0.047167 -0.006119 15 C 0.000034 0.000153 0.004174 -0.040584 -0.003464 -0.000570 16 H 0.000000 0.000001 -0.000128 0.003932 0.000124 -0.000008 17 H -0.000002 0.000003 0.000057 -0.004400 -0.000661 0.000064 18 H -0.000002 -0.000008 0.000020 -0.004957 0.001599 0.000323 19 H -0.000104 0.002085 -0.004086 -0.037051 -0.007678 0.003086 20 H 0.000036 -0.000404 -0.004593 -0.036166 0.005152 0.000067 21 H 0.000107 0.004977 -0.039356 0.365238 -0.041907 0.005121 22 H -0.006749 -0.041022 0.358807 -0.034148 -0.003427 -0.000653 23 H 0.005280 -0.034594 0.358886 -0.034122 0.005232 0.000149 24 H -0.046291 0.374756 -0.047840 -0.004989 -0.000499 -0.004134 25 C -0.047328 0.366481 -0.047232 0.004346 0.000292 0.004071 26 H 0.004697 -0.028635 -0.003666 0.000022 0.000002 -0.000146 27 H -0.003548 -0.029107 0.004719 -0.000149 -0.000002 0.000011 28 H -0.006360 -0.032689 -0.006059 0.000008 -0.000005 0.000042 29 H 0.360573 -0.040019 -0.005910 -0.000596 -0.006224 -0.039966 30 H 0.359135 -0.033249 0.005215 0.000003 0.005249 -0.033592 7 8 9 10 11 12 1 C -0.047332 -0.006310 -0.003566 0.004690 -0.046159 -0.007090 2 C 0.003993 0.000046 0.000016 -0.000145 -0.004084 -0.000678 3 C 0.000307 -0.000006 -0.000003 0.000002 -0.000529 -0.003863 4 C 0.004321 0.000018 -0.000150 0.000024 -0.005248 -0.034169 5 C -0.047280 -0.006100 0.004736 -0.003724 -0.047785 0.360593 6 C 0.367404 -0.032705 -0.029237 -0.028535 0.374546 -0.041424 7 C 5.123505 0.369701 0.364504 0.363613 -0.044041 -0.005132 8 H 0.369701 0.586125 -0.030951 -0.030790 0.005396 0.005468 9 H 0.364504 -0.030951 0.588870 -0.030297 -0.003009 -0.000037 10 H 0.363613 -0.030790 -0.030297 0.589323 -0.003041 -0.000227 11 H -0.044041 0.005396 -0.003009 -0.003041 0.641303 0.006215 12 H -0.005132 0.005468 -0.000037 -0.000227 0.006215 0.626725 13 H -0.004045 -0.000278 -0.000051 0.004737 -0.004061 -0.036309 14 C 0.000105 0.000002 0.000000 -0.000006 0.002736 0.005629 15 C -0.000007 -0.000000 0.000000 -0.000003 0.000218 -0.000010 16 H 0.000000 -0.000000 0.000000 0.000000 -0.000024 0.000000 17 H 0.000000 -0.000000 0.000000 -0.000000 -0.000010 -0.000058 18 H -0.000040 0.000001 -0.000000 0.000013 0.000413 -0.000057 19 H -0.000126 0.000000 0.000009 -0.000000 0.002987 -0.000046 20 H 0.000000 0.000000 -0.000000 -0.000000 -0.000058 -0.000145 21 H -0.000148 -0.000004 0.000003 -0.000001 -0.000058 -0.005712 22 H -0.000047 -0.000004 0.000000 0.000000 0.000108 0.004384 23 H 0.000007 -0.000000 -0.000000 -0.000000 -0.000019 -0.000058 24 H 0.000005 0.000002 -0.000003 0.000003 0.003631 0.000107 25 C -0.000132 -0.000002 -0.000002 0.000002 -0.000003 -0.000055 26 H 0.000002 0.000000 0.000000 -0.000000 0.000003 0.000001 27 H -0.000002 0.000000 -0.000000 0.000000 -0.000002 0.000001 28 H -0.000001 -0.000001 0.000000 0.000000 0.000003 -0.000003 29 H -0.005143 0.005366 -0.000225 -0.000014 0.006058 0.005588 30 H -0.004007 -0.000244 0.004574 -0.000059 -0.004414 -0.000027 13 14 15 16 17 18 1 C 0.005249 -0.001427 0.000034 0.000000 -0.000002 -0.000002 2 C 0.000161 -0.006931 0.000153 0.000001 0.000003 -0.000008 3 C 0.004970 -0.045286 0.004174 -0.000128 0.000057 0.000020 4 C -0.033546 0.383567 -0.040584 0.003932 -0.004400 -0.004957 5 C 0.360757 -0.047167 -0.003464 0.000124 -0.000661 0.001599 6 C -0.035065 -0.006119 -0.000570 -0.000008 0.000064 0.000323 7 C -0.004045 0.000105 -0.000007 0.000000 0.000000 -0.000040 8 H -0.000278 0.000002 -0.000000 -0.000000 -0.000000 0.000001 9 H -0.000051 0.000000 0.000000 0.000000 0.000000 -0.000000 10 H 0.004737 -0.000006 -0.000003 0.000000 -0.000000 0.000013 11 H -0.004061 0.002736 0.000218 -0.000024 -0.000010 0.000413 12 H -0.036309 0.005629 -0.000010 0.000000 -0.000058 -0.000057 13 H 0.614046 -0.007423 0.002964 -0.000108 0.000477 0.003286 14 C -0.007423 5.013602 0.363847 -0.027847 -0.036200 -0.033059 15 C 0.002964 0.363847 5.085618 0.368065 0.373719 0.374253 16 H -0.000108 -0.027847 0.368065 0.585960 -0.030681 -0.031120 17 H 0.000477 -0.036200 0.373719 -0.030681 0.582649 -0.031432 18 H 0.003286 -0.033059 0.374253 -0.031120 -0.031432 0.578333 19 H -0.000013 0.368842 -0.039010 -0.001710 0.005059 -0.005034 20 H 0.000007 0.369834 -0.040251 -0.004158 -0.003436 0.005017 21 H -0.002238 -0.048693 -0.005963 -0.000009 0.006412 -0.000174 22 H -0.000079 0.005393 -0.000152 0.000002 -0.000008 0.000003 23 H -0.000167 -0.006412 0.000051 -0.000006 0.000001 0.000001 24 H -0.000018 0.003078 -0.000096 0.000005 -0.000000 0.000010 25 C 0.000007 0.000095 -0.000001 -0.000000 0.000000 -0.000000 26 H -0.000000 -0.000009 -0.000000 -0.000000 0.000000 -0.000000 27 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 28 H -0.000000 0.000003 0.000000 0.000000 -0.000000 0.000000 29 H -0.000052 0.000087 0.000000 0.000000 -0.000000 0.000001 30 H -0.000166 -0.000020 -0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000104 0.000036 0.000107 -0.006749 0.005280 -0.046291 2 C 0.002085 -0.000404 0.004977 -0.041022 -0.034594 0.374756 3 C -0.004086 -0.004593 -0.039356 0.358807 0.358886 -0.047840 4 C -0.037051 -0.036166 0.365238 -0.034148 -0.034122 -0.004989 5 C -0.007678 0.005152 -0.041907 -0.003427 0.005232 -0.000499 6 C 0.003086 0.000067 0.005121 -0.000653 0.000149 -0.004134 7 C -0.000126 0.000000 -0.000148 -0.000047 0.000007 0.000005 8 H 0.000000 0.000000 -0.000004 -0.000004 -0.000000 0.000002 9 H 0.000009 -0.000000 0.000003 0.000000 -0.000000 -0.000003 10 H -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000003 11 H 0.002987 -0.000058 -0.000058 0.000108 -0.000019 0.003631 12 H -0.000046 -0.000145 -0.005712 0.004384 -0.000058 0.000107 13 H -0.000013 0.000007 -0.002238 -0.000079 -0.000167 -0.000018 14 C 0.368842 0.369834 -0.048693 0.005393 -0.006412 0.003078 15 C -0.039010 -0.040251 -0.005963 -0.000152 0.000051 -0.000096 16 H -0.001710 -0.004158 -0.000009 0.000002 -0.000006 0.000005 17 H 0.005059 -0.003436 0.006412 -0.000008 0.000001 -0.000000 18 H -0.005034 0.005017 -0.000174 0.000003 0.000001 0.000010 19 H 0.609069 -0.037041 0.006159 -0.000085 -0.000191 0.002883 20 H -0.037041 0.617620 -0.004039 0.000051 0.006065 0.000450 21 H 0.006159 -0.004039 0.659045 -0.005803 -0.002251 -0.000057 22 H -0.000085 0.000051 -0.005803 0.628872 -0.035798 0.006206 23 H -0.000191 0.006065 -0.002251 -0.035798 0.621687 -0.004148 24 H 0.002883 0.000450 -0.000057 0.006206 -0.004148 0.640384 25 C -0.000095 -0.000037 -0.000144 -0.005428 -0.004256 -0.043995 26 H 0.000003 0.000002 -0.000001 -0.000209 0.004657 -0.003019 27 H 0.000007 0.000000 0.000003 -0.000020 -0.000052 -0.003005 28 H -0.000000 0.000001 -0.000005 0.005517 -0.000255 0.005382 29 H -0.000011 0.000002 -0.000081 0.005322 -0.000048 0.006078 30 H 0.000030 -0.000001 0.000015 -0.000037 -0.000166 -0.004551 25 26 27 28 29 30 1 C -0.047328 0.004697 -0.003548 -0.006360 0.360573 0.359135 2 C 0.366481 -0.028635 -0.029107 -0.032689 -0.040019 -0.033249 3 C -0.047232 -0.003666 0.004719 -0.006059 -0.005910 0.005215 4 C 0.004346 0.000022 -0.000149 0.000008 -0.000596 0.000003 5 C 0.000292 0.000002 -0.000002 -0.000005 -0.006224 0.005249 6 C 0.004071 -0.000146 0.000011 0.000042 -0.039966 -0.033592 7 C -0.000132 0.000002 -0.000002 -0.000001 -0.005143 -0.004007 8 H -0.000002 0.000000 0.000000 -0.000001 0.005366 -0.000244 9 H -0.000002 0.000000 -0.000000 0.000000 -0.000225 0.004574 10 H 0.000002 -0.000000 0.000000 0.000000 -0.000014 -0.000059 11 H -0.000003 0.000003 -0.000002 0.000003 0.006058 -0.004414 12 H -0.000055 0.000001 0.000001 -0.000003 0.005588 -0.000027 13 H 0.000007 -0.000000 -0.000000 -0.000000 -0.000052 -0.000166 14 C 0.000095 -0.000009 0.000000 0.000003 0.000087 -0.000020 15 C -0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 0.000000 0.000001 0.000000 19 H -0.000095 0.000003 0.000007 -0.000000 -0.000011 0.000030 20 H -0.000037 0.000002 0.000000 0.000001 0.000002 -0.000001 21 H -0.000144 -0.000001 0.000003 -0.000005 -0.000081 0.000015 22 H -0.005428 -0.000209 -0.000020 0.005517 0.005322 -0.000037 23 H -0.004256 0.004657 -0.000052 -0.000255 -0.000048 -0.000166 24 H -0.043995 -0.003019 -0.003005 0.005382 0.006078 -0.004551 25 C 5.125008 0.363793 0.364284 0.369500 -0.005242 -0.004024 26 H 0.363793 0.588901 -0.030287 -0.030818 -0.000015 -0.000060 27 H 0.364284 -0.030287 0.589197 -0.030955 -0.000218 0.004568 28 H 0.369500 -0.030818 -0.030955 0.586535 0.005432 -0.000249 29 H -0.005242 -0.000015 -0.000218 0.005432 0.627192 -0.036270 30 H -0.004024 -0.000060 0.004568 -0.000249 -0.036270 0.621531 Mulliken charges: 1 1 C -0.245426 2 C -0.074346 3 C -0.258993 4 C -0.071191 5 C -0.262793 6 C -0.074050 7 C -0.439985 8 H 0.135270 9 H 0.134820 10 H 0.134436 11 H 0.118928 12 H 0.120388 13 H 0.126958 14 C -0.250223 15 C -0.442983 16 H 0.137712 17 H 0.138449 18 H 0.142610 19 H 0.132063 20 H 0.126024 21 H 0.109564 22 H 0.119004 23 H 0.120528 24 H 0.119663 25 C -0.439904 26 H 0.134784 27 H 0.134558 28 H 0.134979 29 H 0.118337 30 H 0.120817 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006272 2 C 0.045318 3 C -0.019461 4 C 0.038373 5 C -0.015446 6 C 0.044879 7 C -0.035458 14 C 0.007865 15 C -0.024212 25 C -0.035584 Electronic spatial extent (au): = 1845.2242 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1002 Y= -0.0632 Z= -0.0925 Tot= 0.1503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8440 YY= -67.5779 ZZ= -66.1155 XY= 0.4343 XZ= 0.0817 YZ= -0.0552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6648 YY= -0.3988 ZZ= 1.0636 XY= 0.4343 XZ= 0.0817 YZ= -0.0552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0281 YYY= -4.8438 ZZZ= -0.2694 XYY= -2.6733 XXY= 1.6647 XXZ= 0.0004 XZZ= 1.0927 YZZ= 0.5984 YYZ= -0.8753 XYZ= 0.1935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1384.4048 YYYY= -980.4091 ZZZZ= -253.0310 XXXY= 9.1550 XXXZ= -2.1496 YYYX= -1.4791 YYYZ= 0.1665 ZZZX= 0.8970 ZZZY= 0.1210 XXYY= -388.8654 XXZZ= -261.2944 YYZZ= -204.6730 XXYZ= -1.2414 YYXZ= -0.1895 ZZXY= 4.2766 N-N= 5.838902095523D+02 E-N=-2.075243787807D+03 KE= 3.887449665388D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006327279 0.001066583 -0.001822069 2 6 -0.007090778 -0.002610770 0.004715163 3 6 0.003047131 -0.004730079 0.006799222 4 6 0.011138562 -0.003327818 0.006370656 5 6 0.008024735 0.002418554 -0.005405485 6 6 -0.001935009 0.003755911 -0.007214835 7 6 -0.001201275 0.003194084 -0.009080321 8 1 -0.004298326 0.008531191 0.003655096 9 1 0.010049414 -0.000953213 0.003610310 10 1 -0.005064891 -0.008736094 0.003519541 11 1 0.004028717 -0.008983523 -0.001927637 12 1 -0.004077049 0.007581513 0.002988956 13 1 -0.005659151 -0.007615866 0.003367232 14 6 -0.004446472 0.005242201 0.006203585 15 6 0.003523900 0.009839872 -0.002095079 16 1 0.003069233 -0.009369481 -0.005692358 17 1 -0.010001327 0.002357405 -0.002913750 18 1 0.002210327 -0.002764928 0.010542563 19 1 0.009266904 -0.002961476 0.003442203 20 1 -0.001606361 -0.000821350 -0.010501991 21 1 -0.009478802 0.001809793 -0.003144750 22 1 -0.004289355 0.007583061 0.002608644 23 1 -0.000080324 -0.000470424 -0.010059728 24 1 0.005199531 -0.007926323 -0.003793395 25 6 -0.006629922 -0.004799195 0.005149941 26 1 0.000390892 -0.000807999 -0.010666243 27 1 0.010173312 -0.000669232 0.003242819 28 1 -0.004016538 0.008894468 0.002881787 29 1 -0.003626365 0.007208341 0.002430814 30 1 0.009706564 -0.001935206 0.002789108 ------------------------------------------------------------------- Cartesian Forces: Max 0.011138562 RMS 0.005812709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011380273 RMS 0.003497629 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00263 0.00264 0.00299 0.00430 Eigenvalues --- 0.00452 0.00551 0.01803 0.01933 0.03313 Eigenvalues --- 0.03482 0.03504 0.03626 0.04157 0.04322 Eigenvalues --- 0.04549 0.04644 0.04721 0.04734 0.04750 Eigenvalues --- 0.04825 0.05341 0.05395 0.05395 0.05429 Eigenvalues --- 0.05431 0.05432 0.05488 0.05511 0.05995 Eigenvalues --- 0.07425 0.08128 0.08309 0.08338 0.08516 Eigenvalues --- 0.08672 0.09188 0.12350 0.13743 0.14079 Eigenvalues --- 0.14846 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16999 0.17214 0.18938 0.21928 0.26651 Eigenvalues --- 0.26760 0.27188 0.28242 0.28526 0.28605 Eigenvalues --- 0.28670 0.28693 0.28703 0.28938 0.31693 Eigenvalues --- 0.31883 0.31886 0.31943 0.31985 0.31990 Eigenvalues --- 0.31996 0.32010 0.32059 0.32090 0.32139 Eigenvalues --- 0.32139 0.32140 0.32142 0.32154 0.32176 Eigenvalues --- 0.32178 0.32182 0.32216 0.32237 RFO step: Lambda=-7.47208227D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02087541 RMS(Int)= 0.00015243 Iteration 2 RMS(Cart)= 0.00025046 RMS(Int)= 0.00005593 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90670 0.00101 0.00000 0.00311 0.00316 2.90986 R2 2.90682 0.00106 0.00000 0.00315 0.00318 2.91001 R3 2.10735 -0.00841 0.00000 -0.02564 -0.02564 2.08171 R4 2.10871 -0.01016 0.00000 -0.03103 -0.03103 2.07768 R5 2.90767 0.00071 0.00000 0.00195 0.00195 2.90962 R6 2.11059 -0.01017 0.00000 -0.03117 -0.03117 2.07942 R7 2.90647 -0.00179 0.00000 -0.00608 -0.00608 2.90039 R8 2.91379 0.00182 0.00000 0.00672 0.00669 2.92047 R9 2.10863 -0.00908 0.00000 -0.02774 -0.02774 2.08088 R10 2.10826 -0.01007 0.00000 -0.03073 -0.03073 2.07753 R11 2.91014 0.00210 0.00000 0.00750 0.00745 2.91760 R12 2.91613 0.00037 0.00000 0.00129 0.00129 2.91742 R13 2.11410 -0.01014 0.00000 -0.03126 -0.03126 2.08283 R14 2.90628 0.00079 0.00000 0.00315 0.00314 2.90942 R15 2.10851 -0.00911 0.00000 -0.02783 -0.02783 2.08068 R16 2.10523 -0.01005 0.00000 -0.03054 -0.03054 2.07469 R17 2.90627 -0.00176 0.00000 -0.00598 -0.00598 2.90029 R18 2.11054 -0.00998 0.00000 -0.03059 -0.03059 2.07994 R19 2.10519 -0.01023 0.00000 -0.03106 -0.03106 2.07413 R20 2.10588 -0.01070 0.00000 -0.03253 -0.03253 2.07335 R21 2.10590 -0.01067 0.00000 -0.03244 -0.03244 2.07346 R22 2.90133 -0.00063 0.00000 -0.00212 -0.00212 2.89921 R23 2.10450 -0.01026 0.00000 -0.03113 -0.03113 2.07337 R24 2.10948 -0.01040 0.00000 -0.03180 -0.03180 2.07768 R25 2.10680 -0.01138 0.00000 -0.03466 -0.03466 2.07214 R26 2.10563 -0.01065 0.00000 -0.03238 -0.03238 2.07325 R27 2.10413 -0.01102 0.00000 -0.03341 -0.03341 2.07072 R28 2.10590 -0.01068 0.00000 -0.03247 -0.03247 2.07343 R29 2.10585 -0.01068 0.00000 -0.03248 -0.03248 2.07337 R30 2.10511 -0.01017 0.00000 -0.03089 -0.03089 2.07422 A1 1.95141 0.00339 0.00000 0.02348 0.02338 1.97480 A2 1.90634 -0.00116 0.00000 -0.00915 -0.00907 1.89727 A3 1.91411 -0.00056 0.00000 0.00326 0.00301 1.91712 A4 1.90664 -0.00134 0.00000 -0.01109 -0.01103 1.89561 A5 1.91399 -0.00043 0.00000 0.00461 0.00437 1.91837 A6 1.86949 -0.00004 0.00000 -0.01281 -0.01282 1.85667 A7 1.92587 -0.00170 0.00000 -0.00240 -0.00263 1.92324 A8 1.89289 -0.00053 0.00000 -0.01291 -0.01295 1.87994 A9 1.93370 0.00184 0.00000 0.01499 0.01496 1.94867 A10 1.90115 -0.00001 0.00000 -0.00959 -0.00965 1.89150 A11 1.93455 0.00088 0.00000 0.01011 0.01007 1.94462 A12 1.87419 -0.00051 0.00000 -0.00115 -0.00106 1.87313 A13 1.97035 0.00191 0.00000 0.01649 0.01637 1.98672 A14 1.89319 -0.00100 0.00000 -0.00952 -0.00951 1.88368 A15 1.92063 -0.00050 0.00000 -0.00163 -0.00166 1.91896 A16 1.89989 -0.00044 0.00000 -0.00286 -0.00278 1.89712 A17 1.91924 -0.00026 0.00000 0.00043 0.00041 1.91965 A18 1.85674 0.00018 0.00000 -0.00431 -0.00436 1.85238 A19 1.90553 -0.00111 0.00000 0.00137 0.00127 1.90680 A20 1.95207 0.00103 0.00000 0.00651 0.00655 1.95862 A21 1.87314 0.00035 0.00000 0.00120 0.00123 1.87438 A22 1.99547 0.00004 0.00000 -0.00153 -0.00152 1.99395 A23 1.87899 0.00036 0.00000 -0.00192 -0.00190 1.87708 A24 1.85263 -0.00063 0.00000 -0.00602 -0.00605 1.84658 A25 1.96886 0.00175 0.00000 0.01532 0.01515 1.98401 A26 1.89680 -0.00074 0.00000 -0.00750 -0.00742 1.88938 A27 1.93035 -0.00004 0.00000 0.00323 0.00323 1.93358 A28 1.89124 -0.00087 0.00000 -0.00787 -0.00780 1.88343 A29 1.92463 -0.00050 0.00000 -0.00255 -0.00260 1.92203 A30 1.84729 0.00029 0.00000 -0.00213 -0.00217 1.84513 A31 1.92143 -0.00160 0.00000 0.00048 0.00023 1.92166 A32 1.93395 0.00176 0.00000 0.01463 0.01459 1.94854 A33 1.89604 -0.00061 0.00000 -0.01583 -0.01583 1.88021 A34 1.93514 0.00087 0.00000 0.00984 0.00976 1.94490 A35 1.90093 0.00006 0.00000 -0.00834 -0.00838 1.89255 A36 1.87509 -0.00051 0.00000 -0.00184 -0.00174 1.87335 A37 1.94320 -0.00071 0.00000 -0.00646 -0.00645 1.93675 A38 1.94040 0.00057 0.00000 0.00441 0.00439 1.94479 A39 1.94019 0.00088 0.00000 0.00644 0.00642 1.94661 A40 1.88082 -0.00020 0.00000 -0.00342 -0.00342 1.87740 A41 1.88107 -0.00034 0.00000 -0.00395 -0.00394 1.87713 A42 1.87520 -0.00024 0.00000 0.00277 0.00272 1.87792 A43 1.98920 0.00181 0.00000 0.01102 0.01101 2.00021 A44 1.93859 -0.00060 0.00000 -0.00442 -0.00451 1.93408 A45 1.89549 -0.00177 0.00000 -0.01357 -0.01369 1.88180 A46 1.89792 -0.00029 0.00000 0.00340 0.00342 1.90134 A47 1.88139 0.00102 0.00000 0.01349 0.01355 1.89493 A48 1.85570 -0.00026 0.00000 -0.01100 -0.01111 1.84459 A49 1.93442 0.00014 0.00000 0.00315 0.00313 1.93755 A50 1.94276 0.00012 0.00000 -0.00165 -0.00165 1.94111 A51 1.95275 0.00108 0.00000 0.00647 0.00645 1.95920 A52 1.87697 -0.00015 0.00000 -0.00099 -0.00098 1.87599 A53 1.86415 -0.00009 0.00000 0.00388 0.00383 1.86798 A54 1.88927 -0.00118 0.00000 -0.01121 -0.01120 1.87806 A55 1.94019 0.00084 0.00000 0.00611 0.00609 1.94628 A56 1.94059 0.00054 0.00000 0.00426 0.00424 1.94484 A57 1.94304 -0.00069 0.00000 -0.00624 -0.00623 1.93680 A58 1.87539 -0.00023 0.00000 0.00266 0.00262 1.87800 A59 1.88101 -0.00032 0.00000 -0.00383 -0.00382 1.87718 A60 1.88066 -0.00018 0.00000 -0.00316 -0.00316 1.87751 D1 -0.96583 0.00146 0.00000 0.02635 0.02639 -0.93944 D2 1.11528 0.00012 0.00000 0.00535 0.00544 1.12071 D3 -3.11504 0.00025 0.00000 0.00478 0.00482 -3.11021 D4 1.14652 0.00118 0.00000 0.02142 0.02139 1.16792 D5 -3.05555 -0.00015 0.00000 0.00042 0.00044 -3.05511 D6 -1.00268 -0.00003 0.00000 -0.00014 -0.00017 -1.00286 D7 -3.09279 0.00013 0.00000 0.00252 0.00247 -3.09032 D8 -1.01168 -0.00120 0.00000 -0.01848 -0.01848 -1.03016 D9 1.04119 -0.00108 0.00000 -0.01905 -0.01910 1.02209 D10 0.97221 -0.00143 0.00000 -0.02741 -0.02747 0.94473 D11 3.11924 -0.00022 0.00000 -0.00459 -0.00462 3.11462 D12 -1.10793 -0.00019 0.00000 -0.00793 -0.00803 -1.11596 D13 -1.13998 -0.00125 0.00000 -0.02361 -0.02359 -1.16357 D14 1.00706 -0.00005 0.00000 -0.00079 -0.00074 1.00632 D15 3.06307 -0.00001 0.00000 -0.00413 -0.00415 3.05892 D16 3.09923 -0.00017 0.00000 -0.00436 -0.00431 3.09492 D17 -1.03692 0.00103 0.00000 0.01847 0.01854 -1.01838 D18 1.01910 0.00107 0.00000 0.01512 0.01513 1.03423 D19 0.96863 -0.00153 0.00000 -0.02489 -0.02489 0.94374 D20 -1.13844 -0.00151 0.00000 -0.02527 -0.02521 -1.16365 D21 3.12010 -0.00089 0.00000 -0.01379 -0.01378 3.10632 D22 -1.10746 0.00013 0.00000 -0.00180 -0.00183 -1.10929 D23 3.06866 0.00015 0.00000 -0.00217 -0.00215 3.06650 D24 1.04401 0.00078 0.00000 0.00931 0.00928 1.05329 D25 3.11734 0.00024 0.00000 -0.00048 -0.00050 3.11684 D26 1.01027 0.00026 0.00000 -0.00086 -0.00082 1.00945 D27 -1.01437 0.00089 0.00000 0.01062 0.01061 -1.00376 D28 -3.11390 -0.00042 0.00000 0.00409 0.00411 -3.10978 D29 -1.02529 0.00022 0.00000 0.01436 0.01442 -1.01087 D30 1.07192 -0.00011 0.00000 0.00902 0.00907 1.08099 D31 1.02510 -0.00014 0.00000 -0.01038 -0.01044 1.01466 D32 3.11372 0.00049 0.00000 -0.00010 -0.00014 3.11358 D33 -1.07226 0.00016 0.00000 -0.00544 -0.00549 -1.07775 D34 -1.04963 -0.00033 0.00000 -0.00380 -0.00381 -1.05344 D35 1.03899 0.00031 0.00000 0.00647 0.00650 1.04548 D36 3.13619 -0.00002 0.00000 0.00113 0.00114 3.13734 D37 -0.95892 0.00048 0.00000 0.01964 0.01968 -0.93924 D38 1.26722 0.00044 0.00000 0.02356 0.02359 1.29081 D39 -2.99079 0.00044 0.00000 0.02055 0.02059 -2.97020 D40 1.14433 0.00014 0.00000 0.01628 0.01628 1.16061 D41 -2.91273 0.00010 0.00000 0.02020 0.02020 -2.89252 D42 -0.88754 0.00011 0.00000 0.01719 0.01720 -0.87034 D43 -3.11115 -0.00004 0.00000 0.00970 0.00970 -3.10145 D44 -0.88502 -0.00008 0.00000 0.01362 0.01362 -0.87140 D45 1.14016 -0.00007 0.00000 0.01061 0.01061 1.15078 D46 0.96726 -0.00058 0.00000 -0.02303 -0.02308 0.94418 D47 -1.13044 -0.00009 0.00000 -0.01775 -0.01774 -1.14818 D48 3.13200 0.00002 0.00000 -0.01263 -0.01262 3.11937 D49 -1.23417 -0.00108 0.00000 -0.03168 -0.03172 -1.26589 D50 2.95132 -0.00059 0.00000 -0.02640 -0.02638 2.92494 D51 0.93056 -0.00048 0.00000 -0.02128 -0.02126 0.90930 D52 2.99540 -0.00055 0.00000 -0.02195 -0.02199 2.97341 D53 0.89770 -0.00006 0.00000 -0.01666 -0.01665 0.88105 D54 -1.12305 0.00005 0.00000 -0.01154 -0.01153 -1.13458 D55 3.01203 0.00054 0.00000 -0.00998 -0.00997 3.00205 D56 -1.12015 0.00104 0.00000 -0.00064 -0.00066 -1.12081 D57 0.91464 -0.00067 0.00000 -0.02464 -0.02454 0.89009 D58 -1.09420 -0.00008 0.00000 -0.00395 -0.00402 -1.09822 D59 1.05680 0.00042 0.00000 0.00539 0.00530 1.06210 D60 3.09160 -0.00130 0.00000 -0.01861 -0.01859 3.07301 D61 0.97441 -0.00004 0.00000 -0.01126 -0.01127 0.96314 D62 3.12542 0.00046 0.00000 -0.00192 -0.00196 3.12346 D63 -1.12297 -0.00126 0.00000 -0.02592 -0.02584 -1.14882 D64 -0.98374 0.00164 0.00000 0.02939 0.02940 -0.95434 D65 -3.13008 -0.00009 0.00000 0.00374 0.00376 -3.12632 D66 1.09341 -0.00002 0.00000 0.00530 0.00532 1.09873 D67 1.11715 0.00122 0.00000 0.02427 0.02424 1.14139 D68 -1.02919 -0.00051 0.00000 -0.00137 -0.00140 -1.03059 D69 -3.08889 -0.00044 0.00000 0.00018 0.00016 -3.08873 D70 3.13157 0.00080 0.00000 0.01588 0.01590 -3.13572 D71 0.98523 -0.00093 0.00000 -0.00976 -0.00975 0.97548 D72 -1.07447 -0.00086 0.00000 -0.00821 -0.00819 -1.08266 D73 -1.07163 0.00005 0.00000 -0.01111 -0.01115 -1.08278 D74 1.02575 -0.00030 0.00000 -0.01683 -0.01688 1.00887 D75 3.11401 0.00036 0.00000 -0.00611 -0.00613 3.10788 D76 1.06746 -0.00016 0.00000 0.00651 0.00655 1.07401 D77 -3.11835 -0.00051 0.00000 0.00079 0.00082 -3.11752 D78 -1.03009 0.00015 0.00000 0.01152 0.01158 -1.01851 D79 -3.14038 0.00010 0.00000 0.00088 0.00087 -3.13951 D80 -1.04300 -0.00025 0.00000 -0.00483 -0.00485 -1.04786 D81 1.04525 0.00041 0.00000 0.00589 0.00590 1.05115 D82 -3.02416 0.00039 0.00000 -0.00028 -0.00028 -3.02444 D83 -0.93595 0.00037 0.00000 -0.00051 -0.00053 -0.93648 D84 1.18041 -0.00030 0.00000 -0.01155 -0.01159 1.16882 D85 1.08608 0.00011 0.00000 -0.00502 -0.00503 1.08105 D86 -3.10891 0.00009 0.00000 -0.00526 -0.00528 -3.11418 D87 -0.99254 -0.00059 0.00000 -0.01630 -0.01633 -1.00888 D88 -0.91887 0.00003 0.00000 -0.00091 -0.00086 -0.91973 D89 1.16934 0.00001 0.00000 -0.00115 -0.00111 1.16823 D90 -2.99749 -0.00066 0.00000 -0.01219 -0.01216 -3.00965 Item Value Threshold Converged? Maximum Force 0.011380 0.000450 NO RMS Force 0.003498 0.000300 NO Maximum Displacement 0.082699 0.001800 NO RMS Displacement 0.020760 0.001200 NO Predicted change in Energy=-3.893971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006356 -0.000427 -0.000194 2 6 0 -0.011256 -0.016256 1.539546 3 6 0 1.431743 0.010812 2.075939 4 6 0 2.279867 1.180631 1.527657 5 6 0 2.233311 1.163653 -0.015473 6 6 0 0.805324 1.167250 -0.590979 7 6 0 0.818841 1.128131 -2.125186 8 1 0 1.299229 0.211353 -2.490477 9 1 0 -0.198225 1.155266 -2.535820 10 1 0 1.368862 1.979724 -2.544913 11 1 0 0.311583 2.104144 -0.291151 12 1 0 2.737260 0.249483 -0.365668 13 1 0 2.810504 1.999579 -0.431899 14 6 0 1.886045 2.533334 2.158940 15 6 0 2.815951 3.699990 1.801246 16 1 0 2.554698 4.599895 2.370718 17 1 0 3.861722 3.458205 2.028329 18 1 0 2.760039 3.964721 0.739398 19 1 0 0.856806 2.803448 1.891536 20 1 0 1.886179 2.407623 3.251190 21 1 0 3.324218 1.000757 1.830632 22 1 0 1.915501 -0.937759 1.795340 23 1 0 1.422949 0.035846 3.174999 24 1 0 -0.525781 0.894118 1.882072 25 6 0 -0.791760 -1.217246 2.091010 26 1 0 -0.821125 -1.208765 3.187796 27 1 0 -1.828316 -1.221056 1.731375 28 1 0 -0.329428 -2.162765 1.779510 29 1 0 0.425391 -0.947158 -0.361863 30 1 0 -1.038922 0.033143 -0.376358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539830 0.000000 3 C 2.525586 1.539707 0.000000 4 C 2.992665 2.584942 1.545447 0.000000 5 C 2.524168 2.974619 2.519040 1.543926 0.000000 6 C 1.539910 2.570336 2.973584 2.581293 1.539599 7 C 2.543656 3.927970 4.390160 3.934541 2.540251 8 H 2.819736 4.243850 4.572738 4.248123 2.811588 9 H 2.793177 4.244529 5.023434 4.759561 3.502083 10 H 3.505398 4.750944 5.023230 4.249035 2.794871 11 H 2.148246 2.819889 3.352598 2.834622 2.157211 12 H 2.779111 3.354818 2.778990 2.158918 1.101049 13 H 3.481536 3.989050 3.485030 2.189089 1.097877 14 C 3.829228 3.237872 2.564449 1.543833 2.593202 15 C 4.990360 4.676759 3.949877 2.590252 3.173790 16 H 5.774356 5.346384 4.733668 3.532371 4.195826 17 H 5.571272 5.225969 4.218007 2.817850 3.477616 18 H 4.891046 4.916146 4.379967 2.933099 2.948432 19 H 3.490760 2.971222 2.857162 2.188845 2.867120 20 H 4.466754 3.522098 2.707846 2.151990 3.512698 21 H 3.930270 3.499205 2.149798 1.102188 2.150515 22 H 2.792144 2.151044 1.101156 2.166101 2.792128 23 H 3.482253 2.175860 1.099380 2.181417 3.479620 24 H 2.147775 1.100382 2.156320 2.842421 3.359452 25 C 2.543746 1.534820 2.540141 3.937267 4.388281 26 H 3.505312 2.189678 2.792670 4.252226 5.021840 27 H 2.794245 2.188617 3.502029 4.763063 5.023458 28 H 2.819118 2.183189 2.813188 4.248546 4.566690 29 H 1.101594 2.161619 2.805945 3.396594 2.800729 30 H 1.099462 2.174678 3.481155 3.994541 3.480776 6 7 8 9 10 6 C 0.000000 7 C 1.534765 0.000000 8 H 2.183065 1.097585 0.000000 9 H 2.188529 1.097168 1.770705 0.000000 10 H 2.189873 1.097225 1.770578 1.770755 0.000000 11 H 1.100658 2.138597 3.065149 2.489741 2.492541 12 H 2.150683 2.747410 2.565970 3.761259 3.100863 13 H 2.176884 2.755606 3.117602 3.767199 2.558036 14 C 3.255180 4.633278 5.230012 5.318273 4.764472 15 C 4.022454 5.100959 5.734973 5.862680 4.893105 16 H 4.859527 5.939655 6.668337 6.596830 5.695167 17 H 4.631502 5.651554 6.126012 6.528258 5.414314 18 H 3.662875 4.474409 5.162734 5.231769 4.081946 19 H 2.973664 4.352262 5.110453 4.840565 4.541233 20 H 4.179597 5.628653 6.175342 6.277150 5.834853 21 H 3.498106 4.684190 4.836912 5.612252 4.891542 22 H 3.370174 4.565204 4.479785 5.254287 5.258166 23 H 3.980468 5.445182 5.669544 6.041089 6.041438 24 H 2.821777 4.233308 4.787068 4.437709 4.936234 25 C 3.928048 5.086368 5.234802 5.233417 6.031640 26 H 4.750781 6.031447 6.225385 6.223859 6.915667 27 H 4.246575 5.234423 5.445858 5.149083 6.225237 28 H 4.242155 5.234040 5.149927 5.445054 6.224551 29 H 2.160455 2.751533 2.576186 3.087907 3.771270 30 H 2.175662 2.776451 3.157247 2.574725 3.780110 11 12 13 14 15 11 H 0.000000 12 H 3.054379 0.000000 13 H 2.505065 1.752880 0.000000 14 C 2.943821 3.509158 2.802136 0.000000 15 C 3.632728 4.075255 2.806843 1.534195 0.000000 16 H 4.283210 5.142686 3.831676 2.182343 1.096531 17 H 4.451624 4.158308 3.047191 2.185348 1.097116 18 H 3.243257 3.876168 2.288289 2.197232 1.095778 19 H 2.355933 3.892790 3.140301 1.097178 2.156430 20 H 3.888397 4.296925 3.819165 1.099460 2.153375 21 H 3.846478 2.394299 2.525984 2.127186 2.746826 22 H 4.022334 2.598998 3.793360 3.490209 4.724358 23 H 4.186549 3.782774 4.334890 2.735741 4.153746 24 H 2.624546 4.014391 4.208005 2.929265 4.364244 25 C 4.233638 4.543187 5.448792 4.608916 6.105633 26 H 4.935733 5.236000 6.048503 4.731873 6.264720 27 H 4.441479 5.234937 6.047387 5.298560 6.766889 28 H 4.785922 4.452562 5.663445 5.206307 6.653253 29 H 3.054242 2.603210 3.791692 4.538919 5.655953 30 H 2.473897 3.782389 4.322966 4.608050 5.748719 16 17 18 19 20 16 H 0.000000 17 H 1.768898 0.000000 18 H 1.762616 1.769635 0.000000 19 H 2.517871 3.078464 2.509635 0.000000 20 H 2.455240 2.549878 3.081765 1.750698 0.000000 21 H 3.719899 2.523300 3.208452 3.056391 2.462765 22 H 5.604038 4.813165 5.085525 3.889308 3.648553 23 H 4.770562 4.356031 4.812070 3.102808 2.417791 24 H 4.843647 5.083908 4.640142 2.357367 3.159547 25 C 6.716855 6.596868 6.426111 4.350119 4.653714 26 H 6.767889 6.712229 6.751617 4.538016 4.517939 27 H 7.314577 7.372937 6.994948 4.840678 5.410603 28 H 7.375722 7.015907 6.940657 5.107149 5.288024 29 H 6.539934 6.076891 5.548865 4.396700 5.142237 30 H 6.427733 6.444368 5.579813 4.051138 5.230054 21 22 23 24 25 21 H 0.000000 22 H 2.396576 0.000000 23 H 2.520556 1.758970 0.000000 24 H 3.851819 3.053384 2.491152 0.000000 25 C 4.682799 2.737662 2.765901 2.138283 0.000000 26 H 4.889555 3.082450 2.566142 2.492841 1.097212 27 H 5.612033 3.755065 3.772874 2.488627 1.097178 28 H 4.833179 2.557459 3.138806 3.064899 1.097629 29 H 4.123664 2.621839 3.804052 3.054549 2.751543 30 H 4.984383 3.793090 4.321221 2.470849 2.777132 26 27 28 29 30 26 H 0.000000 27 H 1.770804 0.000000 28 H 1.770636 1.770818 0.000000 29 H 3.771249 3.088019 2.575448 0.000000 30 H 3.780603 2.576567 3.158031 1.762218 0.000000 Stoichiometry C10H20 Framework group C1[X(C10H20)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580017 0.663249 -0.223681 2 6 0 1.399676 -0.861330 -0.342885 3 6 0 0.409360 -1.364365 0.723383 4 6 0 -0.952123 -0.633306 0.705433 5 6 0 -0.713932 0.888878 0.805063 6 6 0 0.248347 1.435418 -0.265301 7 6 0 0.464943 2.946425 -0.105778 8 1 0 0.917695 3.177762 0.866945 9 1 0 1.131473 3.340105 -0.883294 10 1 0 -0.481468 3.497890 -0.169783 11 1 0 -0.203249 1.271597 -1.255590 12 1 0 -0.279824 1.106061 1.793339 13 1 0 -1.665663 1.435167 0.771709 14 6 0 -1.828630 -1.060829 -0.491387 15 6 0 -3.262969 -0.517341 -0.459019 16 1 0 -3.865533 -0.949536 -1.266796 17 1 0 -3.758717 -0.761299 0.488811 18 1 0 -3.297138 0.571164 -0.580345 19 1 0 -1.359914 -0.772498 -1.440581 20 1 0 -1.870602 -2.159435 -0.502206 21 1 0 -1.504330 -0.943026 1.607630 22 1 0 0.873746 -1.221464 1.711547 23 1 0 0.255946 -2.447239 0.611651 24 1 0 0.976072 -1.071672 -1.336443 25 6 0 2.742536 -1.599123 -0.253089 26 1 0 2.615014 -2.682562 -0.370442 27 1 0 3.438606 -1.260812 -1.030798 28 1 0 3.221879 -1.425561 0.718969 29 1 0 2.085771 0.885733 0.729327 30 1 0 2.246892 1.023569 -1.020088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4561708 1.0539189 0.6990210 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 360 primitive gaussians, 190 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.7886567515 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.18D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/530565/Gau-10797.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.000369 0.000376 0.004515 Ang= 0.52 deg. 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. 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) = -393.134365612 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023467 0.000072339 0.000028935 2 6 -0.001064507 0.000463405 0.000394283 3 6 0.000427471 -0.000355721 0.000210563 4 6 0.001002499 -0.000473498 0.000629836 5 6 0.000680547 -0.000446628 -0.000735823 6 6 -0.000653851 0.000876369 -0.000264022 7 6 -0.000100918 -0.000206592 -0.000033044 8 1 0.000131660 -0.000219904 -0.000068674 9 1 0.000029663 -0.000154436 0.000373769 10 1 0.000076538 -0.000109064 0.000529390 11 1 -0.000010825 0.000237922 0.000453886 12 1 0.000197667 -0.000033396 0.000119500 13 1 -0.000518245 0.000270266 0.000302734 14 6 -0.000411389 0.001122987 0.000449138 15 6 -0.000000866 0.000459540 0.000003687 16 1 -0.000221620 -0.000400860 0.000141241 17 1 0.000192297 -0.000148871 -0.000006612 18 1 0.000092097 -0.000549769 -0.000156256 19 1 -0.000445349 -0.000216733 -0.000217656 20 1 -0.000044450 -0.000160927 -0.000143959 21 1 -0.000650839 -0.000574848 -0.000748543 22 1 0.000347429 0.000196523 0.000029850 23 1 -0.000177687 0.000310289 -0.000201260 24 1 0.000194492 0.000513516 -0.000016806 25 6 -0.000005390 -0.000101117 -0.000187412 26 1 0.000353942 0.000325289 -0.000236087 27 1 0.000274479 0.000195927 -0.000252451 28 1 0.000132422 -0.000197743 -0.000074489 29 1 -0.000045965 -0.000566546 -0.000298557 30 1 0.000195231 -0.000127720 -0.000025163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122987 RMS 0.000381351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828001 RMS 0.000265528 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.73D-03 DEPred=-3.89D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D-01 6.1262D-01 Trust test= 9.58D-01 RLast= 2.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00263 0.00264 0.00299 0.00422 Eigenvalues --- 0.00441 0.00538 0.01780 0.01903 0.03234 Eigenvalues --- 0.03374 0.03391 0.03575 0.04110 0.04314 Eigenvalues --- 0.04509 0.04623 0.04719 0.04745 0.04768 Eigenvalues --- 0.04810 0.05316 0.05367 0.05369 0.05394 Eigenvalues --- 0.05428 0.05429 0.05453 0.05527 0.05935 Eigenvalues --- 0.07588 0.08374 0.08452 0.08499 0.08619 Eigenvalues --- 0.08797 0.09344 0.12453 0.13872 0.14239 Eigenvalues --- 0.14950 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16054 Eigenvalues --- 0.17141 0.17380 0.19349 0.21944 0.26697 Eigenvalues --- 0.26789 0.27265 0.28212 0.28418 0.28577 Eigenvalues --- 0.28617 0.28672 0.28699 0.28924 0.31220 Eigenvalues --- 0.31848 0.31884 0.31940 0.31955 0.31989 Eigenvalues --- 0.31996 0.32005 0.32045 0.32099 0.32112 Eigenvalues --- 0.32139 0.32140 0.32142 0.32161 0.32172 Eigenvalues --- 0.32180 0.32202 0.32231 0.32964 RFO step: Lambda=-1.26458233D-04 EMin= 2.30171081D-03 Quartic linear search produced a step of -0.01277. Iteration 1 RMS(Cart)= 0.01251721 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00015570 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90986 -0.00024 -0.00004 -0.00173 -0.00178 2.90808 R2 2.91001 -0.00032 -0.00004 -0.00162 -0.00166 2.90834 R3 2.08171 0.00057 0.00033 0.00106 0.00139 2.08310 R4 2.07768 -0.00018 0.00040 -0.00138 -0.00098 2.07670 R5 2.90962 0.00021 -0.00002 0.00057 0.00054 2.91017 R6 2.07942 0.00033 0.00040 0.00019 0.00059 2.08001 R7 2.90039 -0.00083 0.00008 -0.00301 -0.00293 2.89746 R8 2.92047 -0.00082 -0.00009 -0.00211 -0.00219 2.91828 R9 2.08088 -0.00002 0.00035 -0.00081 -0.00046 2.08042 R10 2.07753 -0.00019 0.00039 -0.00141 -0.00102 2.07651 R11 2.91760 -0.00016 -0.00010 0.00065 0.00056 2.91816 R12 2.91742 0.00033 -0.00002 0.00120 0.00118 2.91860 R13 2.08283 -0.00073 0.00040 -0.00310 -0.00270 2.08013 R14 2.90942 0.00009 -0.00004 0.00064 0.00060 2.91003 R15 2.08068 0.00008 0.00036 -0.00049 -0.00014 2.08054 R16 2.07469 -0.00018 0.00039 -0.00137 -0.00098 2.07371 R17 2.90029 -0.00078 0.00008 -0.00285 -0.00277 2.89751 R18 2.07994 0.00033 0.00039 0.00021 0.00060 2.08054 R19 2.07413 0.00026 0.00040 -0.00002 0.00038 2.07452 R20 2.07335 -0.00017 0.00042 -0.00139 -0.00097 2.07238 R21 2.07346 -0.00025 0.00041 -0.00163 -0.00122 2.07224 R22 2.89921 -0.00044 0.00003 -0.00156 -0.00154 2.89767 R23 2.07337 0.00042 0.00040 0.00045 0.00085 2.07421 R24 2.07768 -0.00013 0.00041 -0.00123 -0.00083 2.07685 R25 2.07214 -0.00020 0.00044 -0.00155 -0.00110 2.07104 R26 2.07325 0.00021 0.00041 -0.00020 0.00021 2.07346 R27 2.07072 0.00002 0.00043 -0.00084 -0.00042 2.07031 R28 2.07343 -0.00024 0.00041 -0.00161 -0.00119 2.07224 R29 2.07337 -0.00018 0.00041 -0.00141 -0.00100 2.07237 R30 2.07422 0.00025 0.00039 -0.00007 0.00033 2.07455 A1 1.97480 -0.00055 -0.00030 -0.00306 -0.00337 1.97142 A2 1.89727 0.00027 0.00012 0.00236 0.00248 1.89975 A3 1.91712 0.00012 -0.00004 0.00018 0.00014 1.91726 A4 1.89561 0.00028 0.00014 0.00279 0.00293 1.89854 A5 1.91837 0.00011 -0.00006 -0.00017 -0.00022 1.91815 A6 1.85667 -0.00021 0.00016 -0.00197 -0.00181 1.85486 A7 1.92324 0.00037 0.00003 -0.00125 -0.00123 1.92201 A8 1.87994 -0.00005 0.00017 0.00039 0.00056 1.88050 A9 1.94867 -0.00036 -0.00019 -0.00237 -0.00256 1.94611 A10 1.89150 -0.00015 0.00012 -0.00052 -0.00039 1.89111 A11 1.94462 -0.00017 -0.00013 -0.00122 -0.00135 1.94327 A12 1.87313 0.00036 0.00001 0.00524 0.00525 1.87839 A13 1.98672 -0.00044 -0.00021 -0.00130 -0.00152 1.98520 A14 1.88368 0.00047 0.00012 0.00499 0.00511 1.88879 A15 1.91896 -0.00001 0.00002 -0.00247 -0.00246 1.91650 A16 1.89712 -0.00012 0.00004 -0.00046 -0.00043 1.89669 A17 1.91965 0.00011 -0.00001 -0.00228 -0.00230 1.91736 A18 1.85238 0.00002 0.00006 0.00195 0.00201 1.85439 A19 1.90680 0.00048 -0.00002 0.00274 0.00272 1.90952 A20 1.95862 -0.00035 -0.00008 -0.00380 -0.00389 1.95473 A21 1.87438 -0.00015 -0.00002 -0.00085 -0.00087 1.87351 A22 1.99395 -0.00040 0.00002 -0.00442 -0.00440 1.98955 A23 1.87708 -0.00020 0.00002 -0.00211 -0.00208 1.87500 A24 1.84658 0.00063 0.00008 0.00882 0.00890 1.85548 A25 1.98401 -0.00048 -0.00019 -0.00082 -0.00102 1.98298 A26 1.88938 0.00000 0.00009 0.00176 0.00185 1.89123 A27 1.93358 0.00013 -0.00004 -0.00365 -0.00371 1.92987 A28 1.88343 0.00039 0.00010 0.00476 0.00486 1.88829 A29 1.92203 -0.00006 0.00003 -0.00454 -0.00452 1.91751 A30 1.84513 0.00008 0.00003 0.00320 0.00324 1.84836 A31 1.92166 0.00033 -0.00000 0.00011 0.00010 1.92175 A32 1.94854 -0.00030 -0.00019 -0.00266 -0.00284 1.94570 A33 1.88021 -0.00008 0.00020 0.00002 0.00022 1.88043 A34 1.94490 -0.00019 -0.00012 -0.00140 -0.00152 1.94338 A35 1.89255 -0.00011 0.00011 -0.00066 -0.00055 1.89200 A36 1.87335 0.00035 0.00002 0.00480 0.00482 1.87817 A37 1.93675 0.00014 0.00008 0.00060 0.00068 1.93743 A38 1.94479 -0.00034 -0.00006 -0.00185 -0.00191 1.94288 A39 1.94661 -0.00058 -0.00008 -0.00351 -0.00360 1.94301 A40 1.87740 0.00013 0.00004 0.00086 0.00090 1.87830 A41 1.87713 0.00021 0.00005 0.00089 0.00094 1.87807 A42 1.87792 0.00051 -0.00003 0.00332 0.00329 1.88121 A43 2.00021 -0.00057 -0.00014 -0.00263 -0.00277 1.99744 A44 1.93408 -0.00015 0.00006 -0.00329 -0.00323 1.93086 A45 1.88180 0.00017 0.00017 0.00038 0.00056 1.88235 A46 1.90134 0.00045 -0.00004 0.00268 0.00262 1.90396 A47 1.89493 0.00022 -0.00017 0.00260 0.00243 1.89736 A48 1.84459 -0.00006 0.00014 0.00061 0.00074 1.84533 A49 1.93755 -0.00045 -0.00004 -0.00196 -0.00200 1.93555 A50 1.94111 0.00002 0.00002 -0.00050 -0.00048 1.94063 A51 1.95920 -0.00040 -0.00008 -0.00246 -0.00255 1.95666 A52 1.87599 0.00026 0.00001 0.00184 0.00185 1.87784 A53 1.86798 0.00056 -0.00005 0.00457 0.00452 1.87250 A54 1.87806 0.00008 0.00014 -0.00111 -0.00097 1.87709 A55 1.94628 -0.00057 -0.00008 -0.00344 -0.00352 1.94276 A56 1.94484 -0.00036 -0.00005 -0.00200 -0.00206 1.94278 A57 1.93680 0.00013 0.00008 0.00056 0.00064 1.93745 A58 1.87800 0.00051 -0.00003 0.00330 0.00327 1.88127 A59 1.87718 0.00021 0.00005 0.00100 0.00105 1.87823 A60 1.87751 0.00014 0.00004 0.00089 0.00093 1.87844 D1 -0.93944 -0.00021 -0.00034 -0.00931 -0.00965 -0.94909 D2 1.12071 -0.00022 -0.00007 -0.01040 -0.01047 1.11024 D3 -3.11021 -0.00001 -0.00006 -0.00513 -0.00519 -3.11540 D4 1.16792 -0.00002 -0.00027 -0.00612 -0.00639 1.16152 D5 -3.05511 -0.00003 -0.00001 -0.00721 -0.00722 -3.06233 D6 -1.00286 0.00018 0.00000 -0.00193 -0.00193 -1.00479 D7 -3.09032 -0.00005 -0.00003 -0.00705 -0.00708 -3.09740 D8 -1.03016 -0.00006 0.00024 -0.00814 -0.00790 -1.03806 D9 1.02209 0.00015 0.00024 -0.00286 -0.00262 1.01948 D10 0.94473 0.00024 0.00035 0.00710 0.00745 0.95218 D11 3.11462 0.00003 0.00006 0.00348 0.00354 3.11816 D12 -1.11596 0.00024 0.00010 0.00782 0.00792 -1.10804 D13 -1.16357 0.00006 0.00030 0.00415 0.00445 -1.15912 D14 1.00632 -0.00015 0.00001 0.00053 0.00054 1.00686 D15 3.05892 0.00005 0.00005 0.00487 0.00493 3.06385 D16 3.09492 0.00009 0.00006 0.00502 0.00507 3.10000 D17 -1.01838 -0.00013 -0.00024 0.00140 0.00116 -1.01721 D18 1.03423 0.00008 -0.00019 0.00574 0.00555 1.03978 D19 0.94374 0.00014 0.00032 0.00409 0.00441 0.94815 D20 -1.16365 0.00024 0.00032 0.00199 0.00231 -1.16135 D21 3.10632 -0.00004 0.00018 -0.00179 -0.00161 3.10471 D22 -1.10929 0.00008 0.00002 0.00464 0.00466 -1.10463 D23 3.06650 0.00018 0.00003 0.00253 0.00256 3.06906 D24 1.05329 -0.00010 -0.00012 -0.00125 -0.00136 1.05193 D25 3.11684 -0.00018 0.00001 -0.00074 -0.00074 3.11610 D26 1.00945 -0.00007 0.00001 -0.00285 -0.00284 1.00661 D27 -1.00376 -0.00035 -0.00014 -0.00662 -0.00676 -1.01052 D28 -3.10978 0.00005 -0.00005 0.00246 0.00241 -3.10738 D29 -1.01087 0.00006 -0.00018 0.00295 0.00276 -1.00810 D30 1.08099 0.00007 -0.00012 0.00311 0.00300 1.08399 D31 1.01466 -0.00005 0.00013 0.00674 0.00687 1.02153 D32 3.11358 -0.00004 0.00000 0.00722 0.00723 3.12080 D33 -1.07775 -0.00002 0.00007 0.00739 0.00746 -1.07029 D34 -1.05344 0.00000 0.00005 0.00483 0.00487 -1.04856 D35 1.04548 0.00001 -0.00008 0.00531 0.00523 1.05071 D36 3.13734 0.00003 -0.00001 0.00548 0.00546 -3.14039 D37 -0.93924 -0.00002 -0.00025 0.00299 0.00275 -0.93649 D38 1.29081 -0.00043 -0.00030 -0.00356 -0.00386 1.28695 D39 -2.97020 0.00005 -0.00026 0.00452 0.00426 -2.96594 D40 1.16061 0.00021 -0.00021 0.00816 0.00796 1.16857 D41 -2.89252 -0.00021 -0.00026 0.00161 0.00135 -2.89118 D42 -0.87034 0.00027 -0.00022 0.00969 0.00947 -0.86088 D43 -3.10145 0.00023 -0.00012 0.00898 0.00886 -3.09260 D44 -0.87140 -0.00019 -0.00017 0.00242 0.00225 -0.86916 D45 1.15078 0.00029 -0.00014 0.01051 0.01037 1.16114 D46 0.94418 0.00004 0.00029 -0.00585 -0.00556 0.93862 D47 -1.14818 -0.00015 0.00023 -0.01256 -0.01234 -1.16052 D48 3.11937 -0.00031 0.00016 -0.01543 -0.01526 3.10411 D49 -1.26589 0.00042 0.00041 0.00039 0.00080 -1.26509 D50 2.92494 0.00023 0.00034 -0.00631 -0.00598 2.91896 D51 0.90930 0.00007 0.00027 -0.00918 -0.00890 0.90040 D52 2.97341 0.00001 0.00028 -0.00658 -0.00630 2.96712 D53 0.88105 -0.00018 0.00021 -0.01328 -0.01307 0.86798 D54 -1.13458 -0.00034 0.00015 -0.01615 -0.01600 -1.15058 D55 3.00205 -0.00005 0.00013 -0.01600 -0.01588 2.98617 D56 -1.12081 -0.00002 0.00001 -0.01707 -0.01707 -1.13788 D57 0.89009 -0.00008 0.00031 -0.01789 -0.01759 0.87251 D58 -1.09822 -0.00002 0.00005 -0.01904 -0.01898 -1.11720 D59 1.06210 0.00002 -0.00007 -0.02011 -0.02016 1.04194 D60 3.07301 -0.00004 0.00024 -0.02093 -0.02068 3.05233 D61 0.96314 -0.00007 0.00014 -0.01828 -0.01814 0.94500 D62 3.12346 -0.00003 0.00002 -0.01936 -0.01933 3.10413 D63 -1.14882 -0.00010 0.00033 -0.02017 -0.01984 -1.16866 D64 -0.95434 -0.00010 -0.00038 0.00136 0.00099 -0.95335 D65 -3.12632 0.00018 -0.00005 0.00570 0.00566 -3.12066 D66 1.09873 -0.00007 -0.00007 0.00106 0.00099 1.09972 D67 1.14139 -0.00013 -0.00031 0.00636 0.00606 1.14745 D68 -1.03059 0.00015 0.00002 0.01071 0.01073 -1.01987 D69 -3.08873 -0.00010 -0.00000 0.00606 0.00606 -3.08267 D70 -3.13572 0.00015 -0.00020 0.01041 0.01020 -3.12552 D71 0.97548 0.00042 0.00012 0.01475 0.01487 0.99035 D72 -1.08266 0.00017 0.00010 0.01010 0.01020 -1.07245 D73 -1.08278 -0.00007 0.00014 -0.00233 -0.00219 -1.08497 D74 1.00887 -0.00005 0.00022 -0.00207 -0.00186 1.00701 D75 3.10788 -0.00004 0.00008 -0.00152 -0.00144 3.10644 D76 1.07401 0.00000 -0.00008 -0.00517 -0.00525 1.06876 D77 -3.11752 0.00003 -0.00001 -0.00492 -0.00493 -3.12245 D78 -1.01851 0.00004 -0.00015 -0.00436 -0.00450 -1.02302 D79 -3.13951 -0.00002 -0.00001 -0.00380 -0.00381 3.13986 D80 -1.04786 0.00000 0.00006 -0.00355 -0.00349 -1.05134 D81 1.05115 0.00002 -0.00008 -0.00299 -0.00306 1.04809 D82 -3.02444 -0.00012 0.00000 -0.02128 -0.02128 -3.04572 D83 -0.93648 -0.00008 0.00001 -0.02059 -0.02059 -0.95707 D84 1.16882 -0.00025 0.00015 -0.02408 -0.02393 1.14489 D85 1.08105 0.00015 0.00006 -0.01712 -0.01705 1.06399 D86 -3.11418 0.00019 0.00007 -0.01644 -0.01637 -3.13055 D87 -1.00888 0.00002 0.00021 -0.01993 -0.01971 -1.02859 D88 -0.91973 -0.00012 0.00001 -0.02063 -0.02062 -0.94035 D89 1.16823 -0.00009 0.00001 -0.01995 -0.01994 1.14829 D90 -3.00965 -0.00026 0.00016 -0.02343 -0.02328 -3.03293 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.085434 0.001800 NO RMS Displacement 0.012522 0.001200 NO Predicted change in Energy=-6.414956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004359 -0.003672 -0.000041 2 6 0 -0.009381 -0.012558 1.538814 3 6 0 1.434607 0.012027 2.073490 4 6 0 2.281758 1.179915 1.522849 5 6 0 2.231177 1.167440 -0.020494 6 6 0 0.800788 1.167336 -0.590879 7 6 0 0.811069 1.124866 -2.123554 8 1 0 1.296996 0.210692 -2.488651 9 1 0 -0.207384 1.144355 -2.529785 10 1 0 1.355227 1.979745 -2.542560 11 1 0 0.305290 2.102326 -0.286868 12 1 0 2.743405 0.260398 -0.376929 13 1 0 2.796540 2.013293 -0.431704 14 6 0 1.882181 2.531992 2.153382 15 6 0 2.822790 3.693923 1.812159 16 1 0 2.543069 4.598405 2.364218 17 1 0 3.860986 3.453636 2.073539 18 1 0 2.799917 3.943364 0.745621 19 1 0 0.857689 2.803912 1.868324 20 1 0 1.863383 2.402397 3.244575 21 1 0 3.325689 0.996700 1.820020 22 1 0 1.920194 -0.936569 1.797119 23 1 0 1.424491 0.043686 3.171828 24 1 0 -0.520112 0.901607 1.877904 25 6 0 -0.788662 -1.211841 2.091402 26 1 0 -0.819660 -1.196229 3.187435 27 1 0 -1.822993 -1.217232 1.727020 28 1 0 -0.323565 -2.158084 1.785656 29 1 0 0.430184 -0.950551 -0.360212 30 1 0 -1.036456 0.024400 -0.376427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538889 0.000000 3 C 2.523965 1.539995 0.000000 4 C 2.991054 2.582937 1.544290 0.000000 5 C 2.523795 2.973875 2.520767 1.544222 0.000000 6 C 1.539029 2.565953 2.972428 2.580945 1.539919 7 C 2.539258 3.921711 4.386615 3.932202 2.537988 8 H 2.816498 4.239922 4.568537 4.242792 2.807109 9 H 2.785460 4.234518 5.016815 4.756147 3.499093 10 H 3.499546 4.742261 5.018579 4.245673 2.790689 11 H 2.147878 2.811559 3.349029 2.834139 2.157315 12 H 2.786034 3.364879 2.789120 2.160506 1.100976 13 H 3.478436 3.982487 3.483665 2.186275 1.097359 14 C 3.824377 3.229618 2.560650 1.544457 2.590278 15 C 4.994903 4.672677 3.943565 2.587789 3.176750 16 H 5.766994 5.334535 4.727374 3.530192 4.189946 17 H 5.585124 5.223043 4.210937 2.822593 3.502563 18 H 4.898885 4.916363 4.368377 2.917058 2.935328 19 H 3.480868 2.965280 2.858242 2.187394 2.851691 20 H 4.450299 3.499838 2.696137 2.152636 3.510138 21 H 3.924613 3.495764 2.147095 1.100759 2.148162 22 H 2.793561 2.154942 1.100913 2.164591 2.797727 23 H 3.479168 2.173911 1.098842 2.178314 3.479150 24 H 2.147605 1.100693 2.156510 2.837956 3.353233 25 C 2.539476 1.533269 2.537932 3.933348 4.386400 26 H 3.499558 2.185310 2.789709 4.246845 5.018500 27 H 2.786198 2.185372 3.499011 4.757833 5.017645 28 H 2.816398 2.182413 2.807739 4.242524 4.565960 29 H 1.102330 2.163180 2.803271 3.393100 2.800869 30 H 1.098944 2.173568 3.479712 3.994122 3.480036 6 7 8 9 10 6 C 0.000000 7 C 1.533298 0.000000 8 H 2.182413 1.097786 0.000000 9 H 2.185473 1.096654 1.771039 0.000000 10 H 2.185514 1.096582 1.770832 1.771946 0.000000 11 H 1.100976 2.141181 3.067508 2.492231 2.491092 12 H 2.154547 2.744436 2.560066 3.758101 3.094051 13 H 2.173478 2.755677 3.119139 3.765707 2.556212 14 C 3.250026 4.628118 5.222964 5.312614 4.757576 15 C 4.030723 5.112428 5.740898 5.876625 4.904664 16 H 4.851843 5.933413 6.659959 6.591412 5.687250 17 H 4.657371 5.686893 6.156647 6.563155 5.455232 18 H 3.672749 4.486827 5.162570 5.254198 4.093295 19 H 2.954539 4.330873 5.089304 4.819945 4.514719 20 H 4.167157 5.617496 6.163947 6.262106 5.824757 21 H 3.495236 4.678837 4.826805 5.605819 4.886840 22 H 3.373725 4.566328 4.480224 5.251564 5.258982 23 H 3.976124 5.439331 5.664378 6.031822 6.033851 24 H 2.812522 4.222979 4.779754 4.425431 4.921360 25 C 3.921922 5.077913 5.229767 5.219666 6.021303 26 H 4.742146 6.021077 6.219133 6.208044 6.902883 27 H 4.235924 5.220214 5.435548 5.129101 6.208951 28 H 4.239164 5.229444 5.148497 5.435313 6.218797 29 H 2.162406 2.749874 2.574898 3.082559 3.768950 30 H 2.174341 2.770709 3.152966 2.564880 3.773017 11 12 13 14 15 11 H 0.000000 12 H 3.056994 0.000000 13 H 2.497044 1.754555 0.000000 14 C 2.937009 3.507752 2.790658 0.000000 15 C 3.643749 4.072776 2.803592 1.533382 0.000000 16 H 4.273912 5.135399 3.816311 2.179744 1.095946 17 H 4.476666 4.177385 3.079590 2.184370 1.097228 18 H 3.267816 3.850656 2.260814 2.194539 1.095558 19 H 2.332857 3.881565 3.110362 1.097626 2.157984 20 H 3.871536 4.298592 3.812770 1.099022 2.154140 21 H 3.845023 2.389096 2.526603 2.133534 2.743717 22 H 4.023158 2.614745 3.799647 3.487016 4.717665 23 H 4.177702 3.792121 4.329817 2.727339 4.138619 24 H 2.609454 4.018204 4.191696 2.916343 4.356185 25 C 4.223341 4.553641 5.442538 4.599297 6.098121 26 H 4.921053 5.246131 6.039544 4.718987 6.250793 27 H 4.427731 5.240419 6.036262 5.288363 6.760917 28 H 4.779321 4.464542 5.661459 5.195898 6.644264 29 H 3.056311 2.611067 3.793299 4.533714 5.658171 30 H 2.475092 3.787221 4.318635 4.605040 5.757524 16 17 18 19 20 16 H 0.000000 17 H 1.769716 0.000000 18 H 1.764909 1.768917 0.000000 19 H 2.511299 3.079619 2.516161 0.000000 20 H 2.461596 2.543000 3.081631 1.751200 0.000000 21 H 3.725711 2.527321 3.180189 3.059309 2.478645 22 H 5.598706 4.808013 5.068856 3.889111 3.639649 23 H 4.759087 4.332495 4.794347 3.104712 2.400298 24 H 4.825546 5.073968 4.642946 2.348871 3.130689 25 C 6.703269 6.586822 6.423797 4.345861 4.628808 26 H 6.750067 6.691073 6.743827 4.533727 4.489108 27 H 7.300011 7.365101 6.997585 4.834834 5.384613 28 H 7.362232 7.006051 6.932928 5.101333 5.263950 29 H 6.532818 6.090190 5.548775 4.386927 5.127456 30 H 6.422278 6.461187 5.597770 4.043808 5.213021 21 22 23 24 25 21 H 0.000000 22 H 2.390286 0.000000 23 H 2.519955 1.759672 0.000000 24 H 3.847412 3.056225 2.488323 0.000000 25 C 4.677519 2.738663 2.764365 2.141113 0.000000 26 H 4.884944 3.083375 2.563951 2.491087 1.096582 27 H 5.605272 3.754349 3.771411 2.491935 1.096652 28 H 4.823991 2.554737 3.134480 3.067385 1.097803 29 H 4.114504 2.621908 3.801640 3.056585 2.750322 30 H 4.979764 3.793355 4.318188 2.473481 2.771259 26 27 28 29 30 26 H 0.000000 27 H 1.771985 0.000000 28 H 1.770949 1.771137 0.000000 29 H 3.769385 3.082931 2.575078 0.000000 30 H 3.773334 2.566083 3.153737 1.761199 0.000000 Stoichiometry C10H20 Framework group C1[X(C10H20)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586124 0.651136 -0.218071 2 6 0 1.389902 -0.870100 -0.342635 3 6 0 0.396361 -1.365300 0.724715 4 6 0 -0.957442 -0.622530 0.706291 5 6 0 -0.709426 0.898693 0.801098 6 6 0 0.261575 1.433248 -0.267901 7 6 0 0.493160 2.940486 -0.107887 8 1 0 0.940979 3.168390 0.868152 9 1 0 1.169500 3.324250 -0.881152 10 1 0 -0.448178 3.498404 -0.179310 11 1 0 -0.188077 1.268721 -1.259310 12 1 0 -0.284698 1.119684 1.792520 13 1 0 -1.658131 1.447933 0.751176 14 6 0 -1.831468 -1.042620 -0.495770 15 6 0 -3.267196 -0.505718 -0.454763 16 1 0 -3.861567 -0.915631 -1.279259 17 1 0 -3.766734 -0.780432 0.482735 18 1 0 -3.301744 0.585982 -0.539892 19 1 0 -1.361644 -0.739317 -1.440258 20 1 0 -1.866295 -2.140834 -0.519507 21 1 0 -1.509237 -0.923585 1.609928 22 1 0 0.858967 -1.230390 1.714566 23 1 0 0.231181 -2.445275 0.607143 24 1 0 0.961086 -1.072820 -1.335885 25 6 0 2.725138 -1.618321 -0.251952 26 1 0 2.585661 -2.698938 -0.375672 27 1 0 3.424926 -1.280081 -1.025602 28 1 0 3.202684 -1.454445 0.722864 29 1 0 2.090559 0.868049 0.737766 30 1 0 2.260399 1.006490 -1.009750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4581732 1.0555792 0.7000671 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 360 primitive gaussians, 190 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.1695188530 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.16D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/530565/Gau-10797.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.000125 0.000380 0.003655 Ang= 0.42 deg. 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. 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) = -393.134427870 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024315 0.000231993 0.000133602 2 6 -0.000041564 -0.000384291 -0.000207419 3 6 0.000126402 0.000014244 0.000080052 4 6 -0.000113406 -0.000147159 0.000138639 5 6 0.000115152 0.000114460 -0.000159277 6 6 -0.000073267 -0.000394545 -0.000141731 7 6 0.000020934 0.000161252 -0.000071627 8 1 0.000037885 -0.000074215 0.000042596 9 1 -0.000130596 -0.000010130 -0.000051874 10 1 0.000112719 0.000115805 -0.000122413 11 1 0.000052543 0.000001976 0.000011862 12 1 -0.000077637 0.000009865 -0.000026429 13 1 0.000070971 0.000123328 -0.000056043 14 6 0.000126752 0.000293329 -0.000003419 15 6 -0.000038198 0.000135034 0.000142965 16 1 -0.000036990 0.000127833 0.000034528 17 1 0.000071395 -0.000080647 0.000062793 18 1 0.000019189 -0.000033432 -0.000102486 19 1 -0.000013706 -0.000068234 -0.000066831 20 1 0.000015080 0.000049339 0.000133439 21 1 0.000079472 -0.000006626 -0.000023343 22 1 -0.000099621 -0.000095770 -0.000045480 23 1 0.000032256 0.000016573 0.000172962 24 1 0.000061821 0.000025044 0.000032895 25 6 -0.000078097 0.000052953 0.000149141 26 1 -0.000008031 -0.000055561 0.000184198 27 1 -0.000138444 -0.000016568 -0.000061710 28 1 0.000075660 -0.000018302 -0.000054660 29 1 0.000013965 -0.000060139 -0.000007625 30 1 -0.000206953 -0.000027409 -0.000117304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394545 RMS 0.000113201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412580 RMS 0.000085683 Search for a local minimum. Step number 3 out of a maximum of 180 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= -6.23D-05 DEPred=-6.41D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0934D-01 Trust test= 9.71D-01 RLast= 1.03D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00203 0.00263 0.00265 0.00287 0.00415 Eigenvalues --- 0.00439 0.00539 0.01788 0.01941 0.03247 Eigenvalues --- 0.03383 0.03401 0.03828 0.04133 0.04308 Eigenvalues --- 0.04559 0.04631 0.04683 0.04726 0.04750 Eigenvalues --- 0.04809 0.05289 0.05372 0.05393 0.05433 Eigenvalues --- 0.05437 0.05463 0.05468 0.05527 0.05898 Eigenvalues --- 0.07567 0.08347 0.08467 0.08507 0.08593 Eigenvalues --- 0.08765 0.09331 0.12347 0.14005 0.14216 Eigenvalues --- 0.14913 0.15857 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16385 Eigenvalues --- 0.17102 0.17348 0.19639 0.22258 0.26698 Eigenvalues --- 0.26834 0.27210 0.27907 0.28508 0.28572 Eigenvalues --- 0.28652 0.28698 0.28914 0.30096 0.31595 Eigenvalues --- 0.31884 0.31938 0.31942 0.31970 0.31992 Eigenvalues --- 0.31999 0.32039 0.32096 0.32103 0.32139 Eigenvalues --- 0.32139 0.32142 0.32160 0.32171 0.32180 Eigenvalues --- 0.32200 0.32231 0.32675 0.33334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.52006443D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50330 -0.50330 Iteration 1 RMS(Cart)= 0.01029295 RMS(Int)= 0.00007006 Iteration 2 RMS(Cart)= 0.00008937 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90808 0.00020 -0.00089 0.00129 0.00039 2.90847 R2 2.90834 0.00020 -0.00084 0.00130 0.00046 2.90881 R3 2.08310 0.00006 0.00070 -0.00031 0.00039 2.08349 R4 2.07670 0.00023 -0.00049 0.00115 0.00066 2.07736 R5 2.91017 0.00020 0.00027 0.00032 0.00060 2.91077 R6 2.08001 0.00000 0.00030 -0.00017 0.00013 2.08013 R7 2.89746 0.00018 -0.00148 0.00177 0.00030 2.89776 R8 2.91828 0.00027 -0.00110 0.00178 0.00068 2.91897 R9 2.08042 0.00005 -0.00023 0.00038 0.00014 2.08057 R10 2.07651 0.00017 -0.00051 0.00098 0.00046 2.07697 R11 2.91816 0.00037 0.00028 0.00113 0.00142 2.91957 R12 2.91860 0.00041 0.00059 0.00099 0.00158 2.92018 R13 2.08013 0.00007 -0.00136 0.00131 -0.00005 2.08009 R14 2.91003 0.00017 0.00030 0.00049 0.00079 2.91082 R15 2.08054 -0.00004 -0.00007 -0.00001 -0.00008 2.08046 R16 2.07371 0.00015 -0.00049 0.00090 0.00040 2.07411 R17 2.89751 0.00020 -0.00140 0.00176 0.00037 2.89788 R18 2.08054 -0.00002 0.00030 -0.00024 0.00006 2.08060 R19 2.07452 0.00006 0.00019 0.00010 0.00029 2.07481 R20 2.07238 0.00014 -0.00049 0.00086 0.00037 2.07275 R21 2.07224 0.00019 -0.00061 0.00111 0.00050 2.07274 R22 2.89767 0.00009 -0.00077 0.00092 0.00014 2.89781 R23 2.07421 0.00001 0.00043 -0.00024 0.00019 2.07440 R24 2.07685 0.00013 -0.00042 0.00076 0.00034 2.07720 R25 2.07104 0.00013 -0.00056 0.00089 0.00033 2.07137 R26 2.07346 0.00010 0.00011 0.00028 0.00039 2.07385 R27 2.07031 0.00009 -0.00021 0.00050 0.00029 2.07059 R28 2.07224 0.00018 -0.00060 0.00108 0.00048 2.07272 R29 2.07237 0.00015 -0.00050 0.00090 0.00040 2.07277 R30 2.07455 0.00006 0.00017 0.00011 0.00028 2.07483 A1 1.97142 0.00009 -0.00170 0.00187 0.00017 1.97159 A2 1.89975 -0.00006 0.00125 -0.00147 -0.00021 1.89954 A3 1.91726 0.00001 0.00007 0.00032 0.00040 1.91766 A4 1.89854 -0.00002 0.00148 -0.00135 0.00012 1.89867 A5 1.91815 -0.00002 -0.00011 0.00016 0.00005 1.91820 A6 1.85486 -0.00000 -0.00091 0.00033 -0.00058 1.85428 A7 1.92201 -0.00002 -0.00062 0.00081 0.00018 1.92218 A8 1.88050 -0.00002 0.00028 -0.00052 -0.00023 1.88027 A9 1.94611 0.00009 -0.00129 0.00216 0.00087 1.94699 A10 1.89111 -0.00004 -0.00020 -0.00112 -0.00132 1.88979 A11 1.94327 -0.00000 -0.00068 0.00083 0.00015 1.94342 A12 1.87839 -0.00002 0.00264 -0.00238 0.00026 1.87865 A13 1.98520 0.00005 -0.00076 0.00118 0.00041 1.98561 A14 1.88879 -0.00013 0.00257 -0.00341 -0.00084 1.88796 A15 1.91650 0.00004 -0.00124 0.00136 0.00012 1.91662 A16 1.89669 0.00008 -0.00021 0.00068 0.00047 1.89716 A17 1.91736 -0.00006 -0.00116 0.00072 -0.00044 1.91691 A18 1.85439 0.00002 0.00101 -0.00074 0.00027 1.85467 A19 1.90952 -0.00006 0.00137 -0.00059 0.00078 1.91030 A20 1.95473 0.00010 -0.00196 0.00262 0.00066 1.95539 A21 1.87351 -0.00001 -0.00044 -0.00043 -0.00086 1.87265 A22 1.98955 -0.00001 -0.00222 0.00196 -0.00026 1.98929 A23 1.87500 0.00002 -0.00105 0.00020 -0.00084 1.87416 A24 1.85548 -0.00004 0.00448 -0.00410 0.00038 1.85586 A25 1.98298 0.00004 -0.00051 0.00123 0.00071 1.98369 A26 1.89123 0.00003 0.00093 -0.00083 0.00010 1.89133 A27 1.92987 -0.00002 -0.00187 0.00157 -0.00030 1.92957 A28 1.88829 -0.00011 0.00244 -0.00299 -0.00055 1.88774 A29 1.91751 0.00003 -0.00228 0.00188 -0.00041 1.91711 A30 1.84836 0.00002 0.00163 -0.00120 0.00043 1.84880 A31 1.92175 -0.00000 0.00005 0.00114 0.00119 1.92294 A32 1.94570 0.00011 -0.00143 0.00224 0.00081 1.94651 A33 1.88043 -0.00003 0.00011 -0.00062 -0.00051 1.87992 A34 1.94338 -0.00004 -0.00077 0.00053 -0.00023 1.94315 A35 1.89200 -0.00003 -0.00028 -0.00107 -0.00135 1.89065 A36 1.87817 -0.00002 0.00243 -0.00245 -0.00002 1.87815 A37 1.93743 -0.00012 0.00034 -0.00120 -0.00086 1.93657 A38 1.94288 0.00001 -0.00096 0.00084 -0.00013 1.94275 A39 1.94301 0.00010 -0.00181 0.00214 0.00033 1.94334 A40 1.87830 0.00003 0.00046 -0.00038 0.00007 1.87838 A41 1.87807 0.00000 0.00047 -0.00047 0.00001 1.87808 A42 1.88121 -0.00002 0.00165 -0.00104 0.00061 1.88182 A43 1.99744 0.00020 -0.00139 0.00198 0.00058 1.99802 A44 1.93086 -0.00017 -0.00163 0.00007 -0.00155 1.92930 A45 1.88235 0.00004 0.00028 0.00038 0.00066 1.88301 A46 1.90396 0.00004 0.00132 -0.00053 0.00079 1.90475 A47 1.89736 -0.00016 0.00122 -0.00195 -0.00073 1.89663 A48 1.84533 0.00005 0.00037 -0.00014 0.00024 1.84557 A49 1.93555 0.00006 -0.00101 0.00132 0.00031 1.93586 A50 1.94063 -0.00011 -0.00024 -0.00061 -0.00086 1.93978 A51 1.95666 -0.00003 -0.00128 0.00076 -0.00052 1.95614 A52 1.87784 0.00003 0.00093 -0.00047 0.00046 1.87830 A53 1.87250 0.00001 0.00227 -0.00148 0.00079 1.87329 A54 1.87709 0.00005 -0.00049 0.00039 -0.00011 1.87698 A55 1.94276 0.00009 -0.00177 0.00207 0.00030 1.94307 A56 1.94278 0.00002 -0.00104 0.00097 -0.00006 1.94271 A57 1.93745 -0.00013 0.00032 -0.00123 -0.00091 1.93654 A58 1.88127 -0.00002 0.00164 -0.00102 0.00062 1.88189 A59 1.87823 0.00000 0.00053 -0.00050 0.00003 1.87826 A60 1.87844 0.00003 0.00047 -0.00041 0.00005 1.87849 D1 -0.94909 0.00006 -0.00485 0.00489 0.00004 -0.94905 D2 1.11024 -0.00000 -0.00527 0.00369 -0.00158 1.10867 D3 -3.11540 0.00002 -0.00261 0.00171 -0.00090 -3.11630 D4 1.16152 0.00005 -0.00322 0.00338 0.00016 1.16168 D5 -3.06233 -0.00002 -0.00363 0.00217 -0.00146 -3.06379 D6 -1.00479 0.00000 -0.00097 0.00019 -0.00078 -1.00557 D7 -3.09740 0.00002 -0.00356 0.00312 -0.00044 -3.09784 D8 -1.03806 -0.00005 -0.00398 0.00192 -0.00206 -1.04012 D9 1.01948 -0.00003 -0.00132 -0.00006 -0.00138 1.01810 D10 0.95218 -0.00007 0.00375 -0.00517 -0.00143 0.95075 D11 3.11816 -0.00004 0.00178 -0.00207 -0.00030 3.11786 D12 -1.10804 -0.00002 0.00399 -0.00416 -0.00017 -1.10821 D13 -1.15912 -0.00003 0.00224 -0.00359 -0.00136 -1.16047 D14 1.00686 -0.00001 0.00027 -0.00049 -0.00022 1.00664 D15 3.06385 0.00002 0.00248 -0.00258 -0.00010 3.06375 D16 3.10000 -0.00000 0.00255 -0.00331 -0.00076 3.09924 D17 -1.01721 0.00002 0.00059 -0.00021 0.00038 -1.01684 D18 1.03978 0.00004 0.00279 -0.00230 0.00050 1.04028 D19 0.94815 -0.00003 0.00222 -0.00217 0.00004 0.94819 D20 -1.16135 -0.00008 0.00116 -0.00139 -0.00022 -1.16157 D21 3.10471 -0.00004 -0.00081 0.00066 -0.00015 3.10456 D22 -1.10463 0.00002 0.00234 -0.00135 0.00100 -1.10364 D23 3.06906 -0.00002 0.00129 -0.00056 0.00073 3.06979 D24 1.05193 0.00001 -0.00069 0.00149 0.00080 1.05274 D25 3.11610 0.00007 -0.00037 0.00178 0.00140 3.11751 D26 1.00661 0.00003 -0.00143 0.00256 0.00113 1.00774 D27 -1.01052 0.00006 -0.00340 0.00461 0.00121 -1.00931 D28 -3.10738 -0.00002 0.00121 -0.00187 -0.00066 -3.10804 D29 -1.00810 0.00003 0.00139 -0.00110 0.00029 -1.00782 D30 1.08399 -0.00000 0.00151 -0.00180 -0.00029 1.08369 D31 1.02153 -0.00006 0.00346 -0.00510 -0.00164 1.01989 D32 3.12080 -0.00001 0.00364 -0.00433 -0.00069 3.12011 D33 -1.07029 -0.00004 0.00375 -0.00503 -0.00127 -1.07156 D34 -1.04856 0.00000 0.00245 -0.00274 -0.00029 -1.04885 D35 1.05071 0.00005 0.00263 -0.00197 0.00066 1.05137 D36 -3.14039 0.00002 0.00275 -0.00267 0.00008 -3.14030 D37 -0.93649 0.00003 0.00138 0.00029 0.00167 -0.93482 D38 1.28695 0.00005 -0.00194 0.00437 0.00243 1.28938 D39 -2.96594 0.00004 0.00214 0.00059 0.00273 -2.96320 D40 1.16857 -0.00005 0.00400 -0.00279 0.00121 1.16978 D41 -2.89118 -0.00003 0.00068 0.00129 0.00197 -2.88921 D42 -0.86088 -0.00003 0.00477 -0.00249 0.00227 -0.85860 D43 -3.09260 -0.00002 0.00446 -0.00290 0.00156 -3.09103 D44 -0.86916 0.00001 0.00113 0.00119 0.00232 -0.86684 D45 1.16114 0.00000 0.00522 -0.00259 0.00262 1.16377 D46 0.93862 -0.00004 -0.00280 -0.00074 -0.00354 0.93508 D47 -1.16052 0.00005 -0.00621 0.00284 -0.00337 -1.16388 D48 3.10411 0.00002 -0.00768 0.00390 -0.00378 3.10033 D49 -1.26509 -0.00012 0.00040 -0.00525 -0.00485 -1.26993 D50 2.91896 -0.00003 -0.00301 -0.00167 -0.00468 2.91428 D51 0.90040 -0.00006 -0.00448 -0.00061 -0.00509 0.89532 D52 2.96712 -0.00008 -0.00317 -0.00144 -0.00461 2.96251 D53 0.86798 0.00001 -0.00658 0.00214 -0.00444 0.86354 D54 -1.15058 -0.00002 -0.00805 0.00320 -0.00485 -1.15543 D55 2.98617 -0.00007 -0.00799 -0.01094 -0.01894 2.96723 D56 -1.13788 -0.00001 -0.00859 -0.01009 -0.01869 -1.15657 D57 0.87251 -0.00002 -0.00885 -0.01000 -0.01886 0.85365 D58 -1.11720 -0.00007 -0.00955 -0.00800 -0.01755 -1.13474 D59 1.04194 -0.00001 -0.01015 -0.00716 -0.01730 1.02464 D60 3.05233 -0.00002 -0.01041 -0.00707 -0.01747 3.03486 D61 0.94500 -0.00008 -0.00913 -0.00935 -0.01848 0.92651 D62 3.10413 -0.00002 -0.00973 -0.00850 -0.01823 3.08590 D63 -1.16866 -0.00004 -0.00999 -0.00842 -0.01840 -1.18707 D64 -0.95335 0.00006 0.00050 0.00281 0.00330 -0.95005 D65 -3.12066 -0.00004 0.00285 -0.00128 0.00157 -3.11910 D66 1.09972 0.00002 0.00050 0.00207 0.00257 1.10229 D67 1.14745 0.00005 0.00305 0.00044 0.00349 1.15094 D68 -1.01987 -0.00005 0.00540 -0.00364 0.00176 -1.01811 D69 -3.08267 0.00001 0.00305 -0.00029 0.00276 -3.07991 D70 -3.12552 0.00003 0.00513 -0.00164 0.00349 -3.12203 D71 0.99035 -0.00007 0.00748 -0.00572 0.00176 0.99211 D72 -1.07245 -0.00001 0.00513 -0.00237 0.00276 -1.06969 D73 -1.08497 0.00000 -0.00110 0.00177 0.00067 -1.08430 D74 1.00701 -0.00003 -0.00094 0.00104 0.00010 1.00711 D75 3.10644 0.00002 -0.00072 0.00174 0.00102 3.10746 D76 1.06876 0.00005 -0.00264 0.00527 0.00263 1.07139 D77 -3.12245 0.00001 -0.00248 0.00454 0.00206 -3.12039 D78 -1.02302 0.00006 -0.00227 0.00524 0.00298 -1.02004 D79 3.13986 -0.00002 -0.00192 0.00276 0.00084 3.14070 D80 -1.05134 -0.00005 -0.00175 0.00203 0.00027 -1.05107 D81 1.04809 -0.00000 -0.00154 0.00273 0.00119 1.04927 D82 -3.04572 -0.00005 -0.01071 0.00087 -0.00984 -3.05556 D83 -0.95707 -0.00005 -0.01036 0.00074 -0.00962 -0.96669 D84 1.14489 -0.00008 -0.01205 0.00134 -0.01071 1.13418 D85 1.06399 0.00000 -0.00858 -0.00026 -0.00884 1.05516 D86 -3.13055 0.00001 -0.00824 -0.00038 -0.00862 -3.13917 D87 -1.02859 -0.00003 -0.00992 0.00021 -0.00971 -1.03830 D88 -0.94035 0.00001 -0.01038 0.00124 -0.00914 -0.94949 D89 1.14829 0.00002 -0.01003 0.00111 -0.00892 1.13937 D90 -3.03293 -0.00002 -0.01172 0.00171 -0.01001 -3.04294 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.071537 0.001800 NO RMS Displacement 0.010288 0.001200 NO Predicted change in Energy=-7.633424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006059 -0.007482 -0.001158 2 6 0 -0.009541 -0.013836 1.537922 3 6 0 1.435117 0.014914 2.071492 4 6 0 2.279843 1.183921 1.518497 5 6 0 2.227119 1.171456 -0.025524 6 6 0 0.795959 1.164444 -0.595062 7 6 0 0.805719 1.120041 -2.127880 8 1 0 1.293278 0.205830 -2.491168 9 1 0 -0.213173 1.136717 -2.533664 10 1 0 1.348631 1.975208 -2.548607 11 1 0 0.298201 2.098596 -0.292052 12 1 0 2.743079 0.266965 -0.382924 13 1 0 2.787736 2.020536 -0.437149 14 6 0 1.880791 2.536859 2.149565 15 6 0 2.833853 3.694094 1.827119 16 1 0 2.546566 4.600967 2.371665 17 1 0 3.864999 3.448566 2.111394 18 1 0 2.835460 3.941072 0.759608 19 1 0 0.862055 2.815764 1.850582 20 1 0 1.845594 2.403464 3.240077 21 1 0 3.324453 1.000945 1.813330 22 1 0 1.921818 -0.933474 1.796061 23 1 0 1.425942 0.048523 3.170027 24 1 0 -0.520599 0.900678 1.875790 25 6 0 -0.786492 -1.212955 2.094570 26 1 0 -0.815511 -1.195407 3.190881 27 1 0 -1.821454 -1.220693 1.731387 28 1 0 -0.319990 -2.158933 1.789612 29 1 0 0.430240 -0.954281 -0.360039 30 1 0 -1.038776 0.017178 -0.377098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539097 0.000000 3 C 2.524553 1.540311 0.000000 4 C 2.992347 2.583849 1.544650 0.000000 5 C 2.525386 2.975218 2.522367 1.544971 0.000000 6 C 1.539274 2.566475 2.973289 2.582522 1.540337 7 C 2.540323 3.922809 4.387730 3.933597 2.538291 8 H 2.816724 4.240184 4.568855 4.243511 2.807827 9 H 2.786697 4.235924 5.018243 4.757874 3.499571 10 H 3.500820 4.743484 5.019516 4.246719 2.789929 11 H 2.147733 2.811739 3.349724 2.835776 2.156699 12 H 2.789055 3.368295 2.792571 2.161202 1.100933 13 H 3.479690 3.983005 3.485022 2.186877 1.097572 14 C 3.828771 3.233188 2.562212 1.545293 2.591386 15 C 5.010925 4.681588 3.943672 2.589043 3.188121 16 H 5.777888 5.340900 4.728352 3.532031 4.196441 17 H 5.602878 5.227729 4.206648 2.827166 3.526231 18 H 4.923828 4.933670 4.369980 2.913161 2.942327 19 H 3.486156 2.977259 2.867397 2.187079 2.843752 20 H 4.443747 3.490300 2.690587 2.153996 3.511062 21 H 3.924488 3.495875 2.146741 1.100734 2.148162 22 H 2.793594 2.154649 1.100990 2.165314 2.800377 23 H 3.479968 2.174457 1.099087 2.178492 3.480576 24 H 2.147659 1.100759 2.155853 2.837316 3.352353 25 C 2.540535 1.533427 2.538452 3.934372 4.388857 26 H 3.500784 2.185857 2.789845 4.247268 5.020448 27 H 2.787338 2.185627 3.499664 4.759005 5.019966 28 H 2.816762 2.182010 2.808107 4.243501 4.568804 29 H 1.102534 2.163354 2.803829 3.394383 2.803467 30 H 1.099292 2.174302 3.480768 3.995973 3.481671 6 7 8 9 10 6 C 0.000000 7 C 1.533493 0.000000 8 H 2.182083 1.097940 0.000000 9 H 2.185703 1.096850 1.771370 0.000000 10 H 2.186121 1.096847 1.771175 1.772716 0.000000 11 H 1.101008 2.141357 3.067385 2.492296 2.492121 12 H 2.154471 2.743352 2.559367 3.757870 3.090755 13 H 2.173708 2.756421 3.121788 3.765896 2.555648 14 C 3.254744 4.632460 5.226401 5.317680 4.761456 15 C 4.052049 5.136253 5.760986 5.902624 4.930257 16 H 4.865777 5.949227 6.673463 6.609043 5.704274 17 H 4.686270 5.722995 6.189723 6.599447 5.497136 18 H 3.701940 4.518368 5.186319 5.291900 4.125478 19 H 2.951678 4.325138 5.084143 4.816320 4.505126 20 H 4.164756 5.616358 6.162940 6.259334 5.825739 21 H 3.495763 4.678818 4.825618 5.606210 4.886671 22 H 3.374357 4.567266 4.480336 5.252657 5.259764 23 H 3.977191 5.440648 5.664934 6.033486 6.034970 24 H 2.812118 4.223342 4.779466 4.426456 4.921781 25 C 3.923047 5.080068 5.231385 5.222089 6.023473 26 H 4.743321 6.023198 6.220622 6.210639 6.904928 27 H 4.236991 5.222549 5.437509 5.131726 6.211406 28 H 4.239910 5.231217 5.149740 5.437227 6.220575 29 H 2.162864 2.751192 2.575346 3.083975 3.770302 30 H 2.174852 2.771951 3.153310 2.566276 3.774791 11 12 13 14 15 11 H 0.000000 12 H 3.056233 0.000000 13 H 2.494982 1.754977 0.000000 14 C 2.942475 3.508484 2.789306 0.000000 15 C 3.669609 4.078939 2.815996 1.533457 0.000000 16 H 4.290967 5.139061 3.821809 2.180167 1.096122 17 H 4.507884 4.195583 3.113653 2.183975 1.097432 18 H 3.307324 3.848763 2.263396 2.194354 1.095710 19 H 2.328765 3.875975 3.094245 1.097725 2.158704 20 H 3.868243 4.300726 3.815266 1.099205 2.153795 21 H 3.846514 2.387520 2.528297 2.134536 2.737504 22 H 4.023654 2.619828 3.803053 3.488533 4.716689 23 H 4.178587 3.795527 4.330708 2.727645 4.132288 24 H 2.608636 4.019326 4.189135 2.918684 4.365535 25 C 4.223611 4.559168 5.444279 4.602014 6.103897 26 H 4.921548 5.251112 6.040553 4.720614 6.251794 27 H 4.427744 5.245799 6.037611 5.291568 6.770243 28 H 4.779334 4.470714 5.664308 5.198410 6.648763 29 H 3.056487 2.615567 3.796481 4.537650 5.671720 30 H 2.475286 3.790100 4.319635 4.610498 5.777157 16 17 18 19 20 16 H 0.000000 17 H 1.770320 0.000000 18 H 1.765687 1.769135 0.000000 19 H 2.509194 3.079956 2.520094 0.000000 20 H 2.464655 2.538535 3.081689 1.751581 0.000000 21 H 3.725185 2.524259 3.161296 3.059143 2.487909 22 H 5.599256 4.803922 5.066575 3.896518 3.636777 23 H 4.755831 4.316248 4.790491 3.117134 2.393065 24 H 4.831722 5.077471 4.664011 2.362186 3.117453 25 C 6.707291 6.585319 6.439306 4.359796 4.617202 26 H 6.750751 6.681239 6.754562 4.549739 4.476134 27 H 7.306250 7.367641 7.019617 4.848548 5.371955 28 H 7.365608 7.004407 6.944626 5.113566 5.254433 29 H 6.542311 6.106604 5.568050 4.391646 5.122355 30 H 6.435954 6.481823 5.630165 4.050655 5.205565 21 22 23 24 25 21 H 0.000000 22 H 2.389490 0.000000 23 H 2.520333 1.760111 0.000000 24 H 3.846866 3.055465 2.488019 0.000000 25 C 4.677640 2.739007 2.764561 2.141497 0.000000 26 H 4.884763 3.083358 2.563573 2.491989 1.096835 27 H 5.605600 3.754832 3.771760 2.492647 1.096863 28 H 4.823625 2.554896 3.134754 3.067391 1.097951 29 H 4.113747 2.621833 3.802421 3.056779 2.751809 30 H 4.980315 3.793610 4.319481 2.474790 2.772366 26 27 28 29 30 26 H 0.000000 27 H 1.772762 0.000000 28 H 1.771292 1.771462 0.000000 29 H 3.770818 3.084666 2.575855 0.000000 30 H 3.775008 2.567220 3.153845 1.761259 0.000000 Stoichiometry C10H20 Framework group C1[X(C10H20)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595498 0.637802 -0.216435 2 6 0 1.383692 -0.881549 -0.341061 3 6 0 0.382369 -1.366407 0.724220 4 6 0 -0.964201 -0.609941 0.702924 5 6 0 -0.702106 0.909801 0.795794 6 6 0 0.279213 1.434007 -0.269505 7 6 0 0.525147 2.939116 -0.109001 8 1 0 0.973389 3.161770 0.868228 9 1 0 1.207200 3.316134 -0.880844 10 1 0 -0.410689 3.506556 -0.181777 11 1 0 -0.169380 1.273786 -1.262135 12 1 0 -0.279920 1.128946 1.788662 13 1 0 -1.645638 1.467728 0.739860 14 6 0 -1.842500 -1.023399 -0.499397 15 6 0 -3.280567 -0.493505 -0.447744 16 1 0 -3.874190 -0.891046 -1.279042 17 1 0 -3.777407 -0.787432 0.485591 18 1 0 -3.319276 0.599608 -0.512445 19 1 0 -1.376938 -0.709241 -1.442561 20 1 0 -1.873208 -2.121653 -0.533252 21 1 0 -1.518958 -0.903803 1.607084 22 1 0 0.844877 -1.235980 1.714802 23 1 0 0.206105 -2.444850 0.606380 24 1 0 0.953528 -1.079678 -1.334728 25 6 0 2.710465 -1.644770 -0.248519 26 1 0 2.559251 -2.724127 -0.371688 27 1 0 3.415242 -1.314143 -1.021231 28 1 0 3.187954 -1.485340 0.727228 29 1 0 2.100172 0.849521 0.740675 30 1 0 2.275826 0.986321 -1.006455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4567623 1.0531907 0.6981550 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 360 primitive gaussians, 190 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.8498017494 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.17D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/530565/Gau-10797.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 0.000372 0.000094 0.004269 Ang= 0.49 deg. 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. 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) = -393.134436278 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062412 0.000011927 0.000033322 2 6 0.000041357 -0.000015855 -0.000066634 3 6 0.000020579 0.000002584 -0.000052503 4 6 -0.000041616 -0.000009253 0.000061091 5 6 -0.000067076 0.000033325 0.000036483 6 6 -0.000031865 -0.000089970 0.000067343 7 6 0.000025306 0.000026889 -0.000014149 8 1 -0.000011123 0.000018860 0.000008588 9 1 0.000012046 0.000013422 -0.000028044 10 1 -0.000016708 -0.000008350 -0.000030258 11 1 -0.000014236 -0.000016759 -0.000031103 12 1 -0.000004504 0.000014728 0.000003849 13 1 0.000014483 0.000028447 -0.000018667 14 6 -0.000033118 -0.000066735 -0.000011647 15 6 0.000035043 -0.000071306 -0.000007650 16 1 0.000001696 0.000018498 -0.000048017 17 1 -0.000054423 0.000001316 0.000020737 18 1 0.000023841 0.000029209 -0.000019806 19 1 0.000024071 0.000002958 -0.000006363 20 1 0.000005646 0.000038810 0.000009862 21 1 0.000081297 0.000030880 0.000049567 22 1 -0.000024900 -0.000021415 -0.000022373 23 1 0.000025266 -0.000020115 -0.000012973 24 1 -0.000017113 0.000004480 0.000010780 25 6 -0.000003625 0.000019470 0.000025321 26 1 -0.000026271 -0.000024818 -0.000005887 27 1 -0.000010366 -0.000020980 0.000025651 28 1 -0.000007664 0.000016142 0.000003648 29 1 -0.000002241 0.000034951 0.000028410 30 1 -0.000006192 0.000018658 -0.000008576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089970 RMS 0.000031668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146553 RMS 0.000029452 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.41D-06 DEPred=-7.63D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 8.4853D-01 1.9369D-01 Trust test= 1.10D+00 RLast= 6.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00154 0.00263 0.00264 0.00280 0.00426 Eigenvalues --- 0.00443 0.00552 0.01784 0.01950 0.03223 Eigenvalues --- 0.03367 0.03396 0.03838 0.04145 0.04310 Eigenvalues --- 0.04536 0.04637 0.04703 0.04749 0.04795 Eigenvalues --- 0.04821 0.05299 0.05370 0.05391 0.05439 Eigenvalues --- 0.05444 0.05467 0.05477 0.05526 0.05919 Eigenvalues --- 0.07568 0.08350 0.08474 0.08512 0.08634 Eigenvalues --- 0.08777 0.09289 0.12217 0.13990 0.14232 Eigenvalues --- 0.14898 0.15930 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16062 0.16443 Eigenvalues --- 0.17095 0.17435 0.19858 0.22581 0.26719 Eigenvalues --- 0.26824 0.27219 0.28330 0.28522 0.28622 Eigenvalues --- 0.28694 0.28757 0.28909 0.30433 0.31566 Eigenvalues --- 0.31881 0.31936 0.31942 0.31970 0.31989 Eigenvalues --- 0.31994 0.32041 0.32098 0.32104 0.32139 Eigenvalues --- 0.32139 0.32141 0.32157 0.32168 0.32180 Eigenvalues --- 0.32199 0.32230 0.33104 0.33846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.97000263D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22024 -0.08741 -0.13283 Iteration 1 RMS(Cart)= 0.00381687 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90847 -0.00003 -0.00015 0.00006 -0.00009 2.90838 R2 2.90881 -0.00004 -0.00012 0.00005 -0.00007 2.90874 R3 2.08349 -0.00004 0.00027 -0.00031 -0.00004 2.08345 R4 2.07736 0.00001 0.00001 0.00008 0.00009 2.07745 R5 2.91077 0.00001 0.00020 -0.00018 0.00002 2.91079 R6 2.08013 0.00002 0.00011 -0.00004 0.00007 2.08020 R7 2.89776 0.00005 -0.00032 0.00046 0.00014 2.89789 R8 2.91897 -0.00000 -0.00014 0.00012 -0.00002 2.91895 R9 2.08057 0.00001 -0.00003 0.00006 0.00003 2.08060 R10 2.07697 -0.00001 -0.00003 0.00002 -0.00002 2.07696 R11 2.91957 -0.00001 0.00039 -0.00018 0.00021 2.91978 R12 2.92018 -0.00007 0.00050 -0.00046 0.00005 2.92023 R13 2.08009 0.00009 -0.00037 0.00054 0.00017 2.08026 R14 2.91082 -0.00001 0.00025 0.00001 0.00027 2.91108 R15 2.08046 -0.00002 -0.00004 -0.00005 -0.00009 2.08037 R16 2.07411 0.00004 -0.00004 0.00018 0.00014 2.07425 R17 2.89788 0.00006 -0.00029 0.00049 0.00020 2.89808 R18 2.08060 -0.00002 0.00009 -0.00014 -0.00005 2.08056 R19 2.07481 -0.00002 0.00011 -0.00015 -0.00004 2.07477 R20 2.07275 -0.00000 -0.00005 0.00006 0.00001 2.07276 R21 2.07274 -0.00000 -0.00005 0.00007 0.00002 2.07276 R22 2.89781 -0.00000 -0.00017 0.00014 -0.00003 2.89779 R23 2.07440 -0.00002 0.00015 -0.00018 -0.00003 2.07437 R24 2.07720 0.00001 -0.00003 0.00006 0.00003 2.07722 R25 2.07137 -0.00001 -0.00007 0.00004 -0.00003 2.07134 R26 2.07385 -0.00005 0.00011 -0.00021 -0.00010 2.07375 R27 2.07059 0.00003 0.00001 0.00009 0.00010 2.07069 R28 2.07272 -0.00001 -0.00005 0.00006 0.00001 2.07272 R29 2.07277 0.00000 -0.00004 0.00007 0.00002 2.07279 R30 2.07483 -0.00002 0.00011 -0.00013 -0.00002 2.07480 A1 1.97159 0.00003 -0.00041 0.00047 0.00006 1.97165 A2 1.89954 -0.00002 0.00028 -0.00043 -0.00015 1.89939 A3 1.91766 0.00001 0.00011 0.00006 0.00017 1.91782 A4 1.89867 0.00000 0.00042 -0.00034 0.00008 1.89874 A5 1.91820 -0.00003 -0.00002 -0.00013 -0.00015 1.91805 A6 1.85428 0.00001 -0.00037 0.00036 -0.00001 1.85427 A7 1.92218 -0.00001 -0.00012 -0.00034 -0.00046 1.92172 A8 1.88027 -0.00000 0.00002 0.00009 0.00011 1.88038 A9 1.94699 0.00002 -0.00015 0.00047 0.00032 1.94731 A10 1.88979 0.00001 -0.00034 0.00019 -0.00015 1.88965 A11 1.94342 -0.00000 -0.00015 0.00028 0.00014 1.94356 A12 1.87865 -0.00002 0.00076 -0.00072 0.00004 1.87869 A13 1.98561 0.00000 -0.00011 -0.00016 -0.00028 1.98534 A14 1.88796 -0.00001 0.00049 -0.00080 -0.00031 1.88765 A15 1.91662 -0.00001 -0.00030 0.00057 0.00027 1.91689 A16 1.89716 0.00001 0.00005 0.00018 0.00023 1.89739 A17 1.91691 -0.00000 -0.00040 0.00040 -0.00001 1.91691 A18 1.85467 -0.00000 0.00033 -0.00021 0.00011 1.85478 A19 1.91030 -0.00002 0.00053 -0.00075 -0.00022 1.91008 A20 1.95539 0.00011 -0.00037 0.00107 0.00069 1.95608 A21 1.87265 -0.00001 -0.00030 0.00059 0.00029 1.87294 A22 1.98929 -0.00012 -0.00064 -0.00067 -0.00131 1.98797 A23 1.87416 0.00005 -0.00046 0.00081 0.00035 1.87451 A24 1.85586 -0.00001 0.00127 -0.00097 0.00029 1.85616 A25 1.98369 0.00003 0.00002 0.00019 0.00021 1.98391 A26 1.89133 -0.00000 0.00027 -0.00023 0.00004 1.89137 A27 1.92957 -0.00001 -0.00056 0.00042 -0.00014 1.92944 A28 1.88774 -0.00002 0.00052 -0.00046 0.00006 1.88780 A29 1.91711 -0.00000 -0.00069 0.00038 -0.00031 1.91680 A30 1.84880 0.00000 0.00053 -0.00039 0.00014 1.84894 A31 1.92294 -0.00002 0.00027 0.00017 0.00044 1.92338 A32 1.94651 0.00004 -0.00020 0.00059 0.00039 1.94690 A33 1.87992 -0.00001 -0.00008 -0.00021 -0.00029 1.87963 A34 1.94315 -0.00002 -0.00025 0.00007 -0.00019 1.94296 A35 1.89065 0.00002 -0.00037 0.00019 -0.00018 1.89048 A36 1.87815 -0.00002 0.00064 -0.00086 -0.00022 1.87793 A37 1.93657 -0.00001 -0.00010 -0.00012 -0.00022 1.93635 A38 1.94275 0.00003 -0.00028 0.00043 0.00014 1.94290 A39 1.94334 0.00004 -0.00041 0.00062 0.00021 1.94355 A40 1.87838 -0.00001 0.00014 -0.00016 -0.00003 1.87835 A41 1.87808 -0.00001 0.00013 -0.00018 -0.00005 1.87803 A42 1.88182 -0.00004 0.00057 -0.00064 -0.00007 1.88175 A43 1.99802 -0.00015 -0.00024 -0.00052 -0.00076 1.99726 A44 1.92930 0.00002 -0.00077 0.00022 -0.00055 1.92875 A45 1.88301 0.00009 0.00022 0.00078 0.00100 1.88402 A46 1.90475 0.00005 0.00052 -0.00040 0.00012 1.90487 A47 1.89663 0.00001 0.00016 -0.00014 0.00002 1.89665 A48 1.84557 -0.00002 0.00015 0.00012 0.00027 1.84584 A49 1.93586 0.00004 -0.00020 0.00043 0.00024 1.93609 A50 1.93978 -0.00005 -0.00025 -0.00021 -0.00046 1.93931 A51 1.95614 0.00005 -0.00045 0.00061 0.00016 1.95630 A52 1.87830 0.00000 0.00035 -0.00024 0.00011 1.87840 A53 1.87329 -0.00005 0.00077 -0.00079 -0.00002 1.87328 A54 1.87698 0.00000 -0.00015 0.00014 -0.00002 1.87696 A55 1.94307 0.00004 -0.00040 0.00063 0.00023 1.94330 A56 1.94271 0.00004 -0.00029 0.00046 0.00017 1.94288 A57 1.93654 -0.00002 -0.00011 -0.00013 -0.00025 1.93629 A58 1.88189 -0.00004 0.00057 -0.00063 -0.00006 1.88183 A59 1.87826 -0.00001 0.00015 -0.00020 -0.00005 1.87821 A60 1.87849 -0.00001 0.00014 -0.00019 -0.00006 1.87843 D1 -0.94905 -0.00001 -0.00127 0.00062 -0.00065 -0.94970 D2 1.10867 -0.00001 -0.00174 0.00072 -0.00101 1.10765 D3 -3.11630 -0.00002 -0.00089 0.00017 -0.00071 -3.11702 D4 1.16168 -0.00000 -0.00081 0.00020 -0.00062 1.16106 D5 -3.06379 -0.00000 -0.00128 0.00030 -0.00098 -3.06477 D6 -1.00557 -0.00001 -0.00043 -0.00025 -0.00068 -1.00626 D7 -3.09784 0.00000 -0.00104 0.00041 -0.00062 -3.09846 D8 -1.04012 0.00000 -0.00150 0.00051 -0.00099 -1.04111 D9 1.01810 -0.00000 -0.00065 -0.00004 -0.00069 1.01740 D10 0.95075 -0.00000 0.00067 -0.00151 -0.00084 0.94991 D11 3.11786 -0.00001 0.00040 -0.00088 -0.00048 3.11738 D12 -1.10821 -0.00001 0.00101 -0.00172 -0.00071 -1.10891 D13 -1.16047 0.00001 0.00029 -0.00103 -0.00074 -1.16121 D14 1.00664 0.00000 0.00002 -0.00040 -0.00038 1.00626 D15 3.06375 -0.00001 0.00063 -0.00124 -0.00061 3.06315 D16 3.09924 0.00000 0.00051 -0.00119 -0.00069 3.09855 D17 -1.01684 -0.00000 0.00024 -0.00056 -0.00033 -1.01717 D18 1.04028 -0.00001 0.00085 -0.00140 -0.00055 1.03972 D19 0.94819 -0.00000 0.00060 0.00120 0.00179 0.94999 D20 -1.16157 -0.00002 0.00026 0.00164 0.00190 -1.15967 D21 3.10456 -0.00001 -0.00025 0.00204 0.00179 3.10636 D22 -1.10364 0.00000 0.00084 0.00117 0.00200 -1.10163 D23 3.06979 -0.00001 0.00050 0.00161 0.00211 3.07190 D24 1.05274 -0.00000 -0.00000 0.00200 0.00200 1.05474 D25 3.11751 0.00002 0.00021 0.00176 0.00197 3.11947 D26 1.00774 0.00000 -0.00013 0.00220 0.00207 1.00981 D27 -1.00931 0.00001 -0.00063 0.00259 0.00196 -1.00734 D28 -3.10804 -0.00000 0.00017 -0.00074 -0.00056 -3.10860 D29 -1.00782 -0.00000 0.00043 -0.00079 -0.00036 -1.00818 D30 1.08369 -0.00000 0.00033 -0.00082 -0.00049 1.08321 D31 1.01989 -0.00000 0.00055 -0.00084 -0.00029 1.01960 D32 3.12011 0.00000 0.00081 -0.00090 -0.00009 3.12002 D33 -1.07156 -0.00000 0.00071 -0.00093 -0.00022 -1.07178 D34 -1.04885 -0.00000 0.00058 -0.00080 -0.00022 -1.04907 D35 1.05137 0.00000 0.00084 -0.00086 -0.00002 1.05136 D36 -3.14030 -0.00000 0.00074 -0.00088 -0.00014 -3.14044 D37 -0.93482 0.00001 0.00073 -0.00195 -0.00121 -0.93603 D38 1.28938 -0.00007 0.00002 -0.00260 -0.00258 1.28680 D39 -2.96320 -0.00003 0.00117 -0.00284 -0.00167 -2.96487 D40 1.16978 0.00001 0.00132 -0.00295 -0.00162 1.16816 D41 -2.88921 -0.00007 0.00061 -0.00360 -0.00299 -2.89220 D42 -0.85860 -0.00002 0.00176 -0.00384 -0.00208 -0.86068 D43 -3.09103 0.00002 0.00152 -0.00288 -0.00136 -3.09239 D44 -0.86684 -0.00006 0.00081 -0.00354 -0.00273 -0.86956 D45 1.16377 -0.00002 0.00196 -0.00377 -0.00182 1.16195 D46 0.93508 -0.00000 -0.00152 0.00093 -0.00059 0.93449 D47 -1.16388 0.00001 -0.00238 0.00155 -0.00083 -1.16471 D48 3.10033 0.00001 -0.00286 0.00192 -0.00094 3.09939 D49 -1.26993 -0.00005 -0.00096 0.00062 -0.00034 -1.27027 D50 2.91428 -0.00004 -0.00182 0.00125 -0.00058 2.91371 D51 0.89532 -0.00004 -0.00230 0.00161 -0.00069 0.89462 D52 2.96251 -0.00000 -0.00185 0.00168 -0.00017 2.96234 D53 0.86354 0.00001 -0.00271 0.00230 -0.00041 0.86313 D54 -1.15543 0.00001 -0.00319 0.00267 -0.00052 -1.15595 D55 2.96723 0.00002 -0.00628 0.00151 -0.00477 2.96246 D56 -1.15657 -0.00001 -0.00638 0.00076 -0.00562 -1.16219 D57 0.85365 0.00004 -0.00649 0.00146 -0.00503 0.84862 D58 -1.13474 -0.00000 -0.00639 0.00084 -0.00555 -1.14029 D59 1.02464 -0.00003 -0.00649 0.00009 -0.00640 1.01825 D60 3.03486 0.00001 -0.00659 0.00079 -0.00580 3.02905 D61 0.92651 -0.00002 -0.00648 0.00082 -0.00566 0.92085 D62 3.08590 -0.00005 -0.00658 0.00007 -0.00652 3.07939 D63 -1.18707 -0.00000 -0.00669 0.00077 -0.00592 -1.19299 D64 -0.95005 0.00001 0.00086 0.00065 0.00151 -0.94854 D65 -3.11910 -0.00002 0.00110 -0.00028 0.00082 -3.11828 D66 1.10229 0.00000 0.00070 0.00061 0.00130 1.10359 D67 1.15094 0.00001 0.00157 0.00016 0.00174 1.15268 D68 -1.01811 -0.00002 0.00181 -0.00077 0.00104 -1.01706 D69 -3.07991 0.00000 0.00141 0.00012 0.00153 -3.07837 D70 -3.12203 0.00000 0.00212 -0.00035 0.00177 -3.12026 D71 0.99211 -0.00003 0.00236 -0.00128 0.00108 0.99318 D72 -1.06969 -0.00000 0.00196 -0.00040 0.00157 -1.06813 D73 -1.08430 0.00001 -0.00014 0.00044 0.00030 -1.08401 D74 1.00711 0.00001 -0.00023 0.00044 0.00021 1.00732 D75 3.10746 0.00001 0.00003 0.00033 0.00037 3.10782 D76 1.07139 -0.00000 -0.00012 0.00114 0.00102 1.07241 D77 -3.12039 -0.00000 -0.00020 0.00114 0.00094 -3.11945 D78 -1.02004 -0.00000 0.00006 0.00104 0.00109 -1.01895 D79 3.14070 0.00000 -0.00032 0.00089 0.00057 3.14127 D80 -1.05107 0.00000 -0.00040 0.00088 0.00048 -1.05059 D81 1.04927 0.00000 -0.00015 0.00078 0.00064 1.04991 D82 -3.05556 -0.00004 -0.00499 -0.00307 -0.00807 -3.06362 D83 -0.96669 -0.00004 -0.00485 -0.00323 -0.00808 -0.97478 D84 1.13418 -0.00004 -0.00554 -0.00278 -0.00832 1.12586 D85 1.05516 0.00000 -0.00421 -0.00267 -0.00688 1.04828 D86 -3.13917 -0.00000 -0.00407 -0.00282 -0.00689 3.13713 D87 -1.03830 0.00000 -0.00476 -0.00237 -0.00713 -1.04542 D88 -0.94949 -0.00001 -0.00475 -0.00252 -0.00727 -0.95676 D89 1.13937 -0.00001 -0.00461 -0.00267 -0.00729 1.13208 D90 -3.04294 -0.00001 -0.00530 -0.00223 -0.00752 -3.05047 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.029111 0.001800 NO RMS Displacement 0.003817 0.001200 NO Predicted change in Energy=-1.472207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006442 -0.007876 -0.000824 2 6 0 -0.008908 -0.013961 1.538213 3 6 0 1.436370 0.014304 2.070155 4 6 0 2.279860 1.184452 1.517709 5 6 0 2.226326 1.172839 -0.026401 6 6 0 0.794863 1.164083 -0.595534 7 6 0 0.804472 1.119450 -2.128453 8 1 0 1.292152 0.205200 -2.491422 9 1 0 -0.214413 1.135831 -2.534281 10 1 0 1.347244 1.974519 -2.549582 11 1 0 0.296460 2.097969 -0.292849 12 1 0 2.743598 0.269492 -0.384656 13 1 0 2.785255 2.023286 -0.437692 14 6 0 1.879313 2.537363 2.147950 15 6 0 2.835809 3.693060 1.830269 16 1 0 2.543007 4.602577 2.367385 17 1 0 3.863653 3.448411 2.126799 18 1 0 2.849087 3.935034 0.761641 19 1 0 0.862600 2.817528 1.843368 20 1 0 1.838279 2.404149 3.238296 21 1 0 3.324845 1.002654 1.812274 22 1 0 1.922712 -0.933636 1.792489 23 1 0 1.428756 0.046271 3.168742 24 1 0 -0.519035 0.901001 1.876391 25 6 0 -0.785997 -1.212525 2.096065 26 1 0 -0.813744 -1.195002 3.192412 27 1 0 -1.821413 -1.219889 1.734133 28 1 0 -0.320294 -2.158716 1.790595 29 1 0 0.429835 -0.954676 -0.359663 30 1 0 -1.039395 0.016491 -0.376277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539050 0.000000 3 C 2.524114 1.540322 0.000000 4 C 2.992451 2.583617 1.544641 0.000000 5 C 2.525865 2.975363 2.522257 1.545082 0.000000 6 C 1.539240 2.566459 2.973117 2.582911 1.540479 7 C 2.540719 3.923091 4.387363 3.933891 2.538334 8 H 2.816882 4.240135 4.567847 4.243541 2.808084 9 H 2.787423 4.236681 5.018341 4.758402 3.499720 10 H 3.501218 4.743761 5.019199 4.246980 2.789609 11 H 2.147466 2.811812 3.350350 2.836637 2.156674 12 H 2.790516 3.369579 2.792860 2.161296 1.100887 13 H 3.479949 3.982703 3.484938 2.186929 1.097644 14 C 3.827733 3.232091 2.562825 1.545319 2.590396 15 C 5.012806 4.681851 3.943250 2.588414 3.189077 16 H 5.776191 5.339684 4.729190 3.531964 4.194473 17 H 5.608060 5.227924 4.205710 2.829293 3.534875 18 H 4.927671 4.936169 4.368077 2.908842 2.939144 19 H 3.484133 2.978250 2.870314 2.186690 2.839152 20 H 4.439905 3.485634 2.690250 2.154779 3.510692 21 H 3.925043 3.496073 2.147015 1.100824 2.148589 22 H 2.791887 2.154441 1.101008 2.165492 2.799603 23 H 3.479780 2.174657 1.099078 2.178473 3.480548 24 H 2.147730 1.100795 2.155780 2.835985 3.351346 25 C 2.540832 1.533500 2.538641 3.934397 4.389637 26 H 3.501108 2.186091 2.790143 4.246978 5.020902 27 H 2.788040 2.185822 3.499900 4.759006 5.020838 28 H 2.816700 2.181887 2.808210 4.244060 4.570121 29 H 1.102512 2.163186 2.802865 3.394553 2.804418 30 H 1.099342 2.174420 3.480582 3.996095 3.482023 6 7 8 9 10 6 C 0.000000 7 C 1.533599 0.000000 8 H 2.182005 1.097921 0.000000 9 H 2.185904 1.096855 1.771341 0.000000 10 H 2.186375 1.096857 1.771132 1.772683 0.000000 11 H 1.100984 2.141266 3.067197 2.492131 2.492435 12 H 2.154607 2.742893 2.559159 3.757826 3.089308 13 H 2.173662 2.756646 3.122916 3.765803 2.555452 14 C 3.254018 4.631780 5.225660 5.317074 4.760956 15 C 4.055331 5.140164 5.764119 5.906994 4.934806 16 H 4.863963 5.947036 6.671549 6.606665 5.702026 17 H 4.695394 5.734965 6.201533 6.610924 5.511190 18 H 3.706741 4.523341 5.188269 5.299403 4.130781 19 H 2.947322 4.319978 5.079289 4.811639 4.499284 20 H 4.162299 5.614375 6.161437 6.256583 5.824537 21 H 3.496342 4.679236 4.825928 5.606838 4.886841 22 H 3.372703 4.565020 4.477326 5.250804 5.257577 23 H 3.977575 5.440746 5.664042 6.034204 6.035231 24 H 2.811753 4.223526 4.779365 4.427411 4.921857 25 C 3.923275 5.080773 5.231986 5.223178 6.024119 26 H 4.743568 6.023862 6.221039 6.211843 6.905522 27 H 4.237401 5.223729 5.438794 5.133344 6.212475 28 H 4.240069 5.231674 5.150121 5.437813 6.221049 29 H 2.162874 2.751540 2.575520 3.084517 3.770620 30 H 2.174752 2.772451 3.153658 2.567197 3.775338 11 12 13 14 15 11 H 0.000000 12 H 3.056181 0.000000 13 H 2.494125 1.755089 0.000000 14 C 2.942107 3.507752 2.787571 0.000000 15 C 3.674268 4.078629 2.816798 1.533442 0.000000 16 H 4.289159 5.137080 3.818361 2.180310 1.096105 17 H 4.516997 4.203267 3.125786 2.183589 1.097381 18 H 3.317027 3.842046 2.257710 2.194493 1.095761 19 H 2.324156 3.872303 3.087176 1.097710 2.158769 20 H 3.865222 4.301412 3.815063 1.099220 2.153810 21 H 3.847386 2.387860 2.528872 2.134848 2.734551 22 H 4.022929 2.619415 3.802772 3.489423 4.716089 23 H 4.180212 3.795428 4.330709 2.729571 4.131632 24 H 2.608327 4.019442 4.187223 2.916076 4.364940 25 C 4.223505 4.561622 5.444652 4.600894 6.103515 26 H 4.921713 5.253080 6.040515 4.719535 6.250427 27 H 4.427439 5.248509 6.037913 5.289949 6.770231 28 H 4.779173 4.473852 5.665584 5.197993 6.648748 29 H 3.056288 2.617768 3.797677 4.536898 5.673268 30 H 2.474676 3.791453 4.319601 4.609270 5.779552 16 17 18 19 20 16 H 0.000000 17 H 1.770335 0.000000 18 H 1.765704 1.769125 0.000000 19 H 2.506943 3.079718 2.522912 0.000000 20 H 2.467431 2.535360 3.082071 1.751758 0.000000 21 H 3.725435 2.524078 3.151036 3.058984 2.491507 22 H 5.600440 4.804306 5.062091 3.898417 3.638447 23 H 4.758535 4.311488 4.788941 3.123622 2.394189 24 H 4.828959 5.075427 4.668219 2.362854 3.109850 25 C 6.706064 6.583655 6.441420 4.361543 4.612142 26 H 6.749843 6.676441 6.755905 4.553070 4.470931 27 H 7.304128 7.366627 7.023713 4.849391 5.365585 28 H 7.365207 7.004165 6.945323 5.115176 5.251192 29 H 6.541051 6.112346 5.569503 4.389778 5.119642 30 H 6.433776 6.487168 5.636500 4.048483 5.200679 21 22 23 24 25 21 H 0.000000 22 H 2.390730 0.000000 23 H 2.519886 1.760194 0.000000 24 H 3.845759 3.055334 2.488901 0.000000 25 C 4.678310 2.739898 2.764116 2.141616 0.000000 26 H 4.884915 3.084848 2.563226 2.492387 1.096838 27 H 5.606227 3.755505 3.771586 2.492910 1.096875 28 H 4.825119 2.555758 3.133757 3.067365 1.097938 29 H 4.114551 2.619328 3.801233 3.056768 2.752332 30 H 4.980850 3.792145 4.319701 2.475408 2.772573 26 27 28 29 30 26 H 0.000000 27 H 1.772736 0.000000 28 H 1.771250 1.771424 0.000000 29 H 3.771138 3.085844 2.576046 0.000000 30 H 3.775470 2.567881 3.153405 1.761272 0.000000 Stoichiometry C10H20 Framework group C1[X(C10H20)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596636 0.635764 -0.216190 2 6 0 1.382448 -0.883237 -0.340428 3 6 0 0.380695 -1.365670 0.725566 4 6 0 -0.965272 -0.608202 0.702474 5 6 0 -0.701758 0.911463 0.794438 6 6 0 0.281715 1.434114 -0.269842 7 6 0 0.529463 2.939005 -0.109060 8 1 0 0.977708 3.160743 0.868354 9 1 0 1.212237 3.315422 -0.880565 10 1 0 -0.405559 3.507796 -0.181901 11 1 0 -0.166253 1.274753 -1.262865 12 1 0 -0.281059 1.131099 1.787778 13 1 0 -1.644748 1.470218 0.736261 14 6 0 -1.842756 -1.019816 -0.501105 15 6 0 -3.281935 -0.493309 -0.446334 16 1 0 -3.873367 -0.882508 -1.283101 17 1 0 -3.779569 -0.798883 0.482768 18 1 0 -3.322810 0.600442 -0.498589 19 1 0 -1.378172 -0.700225 -1.442907 20 1 0 -1.871056 -2.117991 -0.539768 21 1 0 -1.521554 -0.901152 1.606102 22 1 0 0.843404 -1.233588 1.715856 23 1 0 0.203615 -2.444192 0.609786 24 1 0 0.951245 -1.080993 -1.333759 25 6 0 2.707909 -1.648938 -0.248361 26 1 0 2.554819 -2.728128 -0.370696 27 1 0 3.412949 -1.320113 -1.021619 28 1 0 3.186165 -1.489686 0.727025 29 1 0 2.101405 0.846788 0.740999 30 1 0 2.277734 0.983158 -1.006110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4564895 1.0531403 0.6980445 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 360 primitive gaussians, 190 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.8393375364 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.17D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/530565/Gau-10797.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000035 0.000060 0.000543 Ang= 0.06 deg. 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. 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) = -393.134437781 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015800 -0.000036797 -0.000028718 2 6 0.000034702 0.000044864 0.000011889 3 6 0.000000270 0.000026608 -0.000028603 4 6 -0.000045168 0.000007413 -0.000013220 5 6 -0.000045816 0.000013618 0.000022777 6 6 0.000008651 0.000017259 0.000074355 7 6 0.000016890 -0.000028736 0.000026188 8 1 -0.000006033 0.000009201 -0.000010817 9 1 0.000009441 0.000010137 -0.000010848 10 1 -0.000019326 -0.000006032 0.000000898 11 1 -0.000014507 -0.000003063 -0.000029769 12 1 0.000009009 -0.000001762 -0.000013733 13 1 -0.000002190 -0.000036164 -0.000023176 14 6 -0.000051168 -0.000083218 -0.000042267 15 6 0.000034931 -0.000059746 0.000007711 16 1 0.000008887 0.000018186 -0.000020456 17 1 -0.000016992 0.000015894 0.000002279 18 1 -0.000003005 0.000030019 0.000023186 19 1 0.000023002 0.000022367 0.000028450 20 1 0.000003779 0.000029188 -0.000003537 21 1 0.000019089 0.000012468 0.000027935 22 1 0.000009621 0.000000306 -0.000000014 23 1 0.000011150 -0.000014613 -0.000008592 24 1 -0.000024129 -0.000021253 0.000003899 25 6 0.000027767 0.000012667 -0.000031363 26 1 -0.000012395 0.000000409 -0.000013345 27 1 0.000001810 -0.000006794 0.000016687 28 1 -0.000012056 -0.000004754 0.000008504 29 1 -0.000001190 0.000017333 0.000019156 30 1 0.000019175 0.000014994 0.000004542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083218 RMS 0.000024254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043118 RMS 0.000013282 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.50D-06 DEPred=-1.47D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 8.4853D-01 9.0926D-02 Trust test= 1.02D+00 RLast= 3.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00115 0.00263 0.00265 0.00302 0.00425 Eigenvalues --- 0.00450 0.00553 0.01785 0.01957 0.03314 Eigenvalues --- 0.03393 0.03594 0.03844 0.04144 0.04321 Eigenvalues --- 0.04581 0.04657 0.04748 0.04757 0.04787 Eigenvalues --- 0.04823 0.05351 0.05389 0.05419 0.05440 Eigenvalues --- 0.05445 0.05469 0.05488 0.05534 0.06000 Eigenvalues --- 0.07616 0.08351 0.08476 0.08519 0.08625 Eigenvalues --- 0.08803 0.09236 0.12206 0.13991 0.14260 Eigenvalues --- 0.14918 0.15961 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16086 0.16326 Eigenvalues --- 0.17215 0.17592 0.19567 0.22524 0.26709 Eigenvalues --- 0.26811 0.27198 0.28279 0.28513 0.28582 Eigenvalues --- 0.28697 0.28737 0.28994 0.30583 0.31516 Eigenvalues --- 0.31886 0.31940 0.31943 0.31974 0.31993 Eigenvalues --- 0.32001 0.32041 0.32101 0.32103 0.32137 Eigenvalues --- 0.32139 0.32141 0.32157 0.32180 0.32184 Eigenvalues --- 0.32220 0.32347 0.32991 0.34525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.17276072D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07107 0.10586 -0.19942 0.02248 Iteration 1 RMS(Cart)= 0.00195381 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90838 -0.00003 0.00010 -0.00018 -0.00008 2.90831 R2 2.90874 -0.00004 0.00011 -0.00024 -0.00013 2.90861 R3 2.08345 -0.00002 0.00003 -0.00008 -0.00005 2.08340 R4 2.07745 -0.00002 0.00015 -0.00017 -0.00002 2.07743 R5 2.91079 -0.00002 0.00009 -0.00013 -0.00003 2.91076 R6 2.08020 -0.00001 0.00001 -0.00001 0.00001 2.08021 R7 2.89789 -0.00001 0.00013 -0.00014 -0.00002 2.89788 R8 2.91895 -0.00004 0.00017 -0.00029 -0.00012 2.91883 R9 2.08060 0.00000 0.00004 -0.00002 0.00002 2.08063 R10 2.07696 -0.00001 0.00010 -0.00012 -0.00002 2.07694 R11 2.91978 -0.00000 0.00025 -0.00022 0.00003 2.91982 R12 2.92023 -0.00003 0.00026 -0.00030 -0.00005 2.92018 R13 2.08026 0.00002 0.00006 0.00002 0.00009 2.08034 R14 2.91108 -0.00004 0.00015 -0.00020 -0.00005 2.91103 R15 2.08037 0.00001 -0.00002 0.00003 0.00002 2.08039 R16 2.07425 -0.00002 0.00010 -0.00013 -0.00003 2.07422 R17 2.89808 -0.00001 0.00014 -0.00013 0.00002 2.89810 R18 2.08056 -0.00000 -0.00001 -0.00000 -0.00001 2.08055 R19 2.07477 -0.00001 0.00004 -0.00005 -0.00001 2.07476 R20 2.07276 -0.00000 0.00009 -0.00009 -0.00000 2.07276 R21 2.07276 -0.00001 0.00012 -0.00014 -0.00002 2.07273 R22 2.89779 0.00002 0.00006 -0.00002 0.00004 2.89783 R23 2.07437 -0.00002 0.00001 -0.00007 -0.00006 2.07431 R24 2.07722 -0.00001 0.00008 -0.00009 -0.00001 2.07722 R25 2.07134 0.00000 0.00008 -0.00007 0.00001 2.07135 R26 2.07375 -0.00002 0.00006 -0.00011 -0.00005 2.07370 R27 2.07069 -0.00002 0.00007 -0.00009 -0.00002 2.07067 R28 2.07272 -0.00001 0.00011 -0.00014 -0.00002 2.07270 R29 2.07279 -0.00001 0.00009 -0.00010 -0.00000 2.07279 R30 2.07480 -0.00000 0.00004 -0.00004 -0.00000 2.07480 A1 1.97165 0.00001 0.00011 -0.00013 -0.00002 1.97163 A2 1.89939 -0.00001 -0.00010 0.00002 -0.00009 1.89930 A3 1.91782 0.00000 0.00008 -0.00001 0.00007 1.91789 A4 1.89874 0.00000 -0.00004 0.00010 0.00006 1.89881 A5 1.91805 -0.00001 0.00000 -0.00011 -0.00011 1.91794 A6 1.85427 0.00001 -0.00006 0.00016 0.00010 1.85437 A7 1.92172 -0.00001 0.00003 -0.00018 -0.00016 1.92156 A8 1.88038 0.00001 -0.00005 0.00019 0.00014 1.88053 A9 1.94731 -0.00001 0.00023 -0.00033 -0.00009 1.94721 A10 1.88965 0.00001 -0.00023 0.00045 0.00022 1.88986 A11 1.94356 0.00001 0.00007 -0.00006 0.00001 1.94356 A12 1.87869 -0.00001 -0.00007 -0.00003 -0.00010 1.87859 A13 1.98534 0.00001 0.00009 -0.00007 0.00002 1.98535 A14 1.88765 0.00000 -0.00028 0.00020 -0.00008 1.88756 A15 1.91689 0.00000 0.00009 0.00006 0.00015 1.91704 A16 1.89739 -0.00001 0.00011 -0.00021 -0.00010 1.89730 A17 1.91691 -0.00000 -0.00003 0.00009 0.00007 1.91697 A18 1.85478 -0.00000 0.00001 -0.00008 -0.00007 1.85471 A19 1.91008 -0.00002 0.00006 -0.00018 -0.00012 1.90996 A20 1.95608 0.00002 0.00025 0.00004 0.00029 1.95637 A21 1.87294 -0.00000 -0.00011 0.00000 -0.00011 1.87283 A22 1.98797 0.00001 -0.00004 -0.00001 -0.00005 1.98792 A23 1.87451 0.00001 -0.00008 0.00024 0.00016 1.87467 A24 1.85616 -0.00002 -0.00011 -0.00007 -0.00018 1.85598 A25 1.98391 0.00001 0.00016 -0.00010 0.00006 1.98397 A26 1.89137 0.00000 -0.00002 0.00000 -0.00002 1.89135 A27 1.92944 0.00001 0.00002 0.00022 0.00024 1.92967 A28 1.88780 -0.00001 -0.00020 0.00010 -0.00010 1.88771 A29 1.91680 -0.00001 0.00001 -0.00006 -0.00005 1.91675 A30 1.84894 -0.00001 0.00001 -0.00018 -0.00016 1.84877 A31 1.92338 -0.00001 0.00024 -0.00022 0.00002 1.92341 A32 1.94690 -0.00000 0.00024 -0.00028 -0.00005 1.94685 A33 1.87963 0.00001 -0.00012 0.00019 0.00008 1.87971 A34 1.94296 -0.00000 -0.00002 -0.00013 -0.00015 1.94281 A35 1.89048 0.00002 -0.00024 0.00048 0.00024 1.89072 A36 1.87793 -0.00001 -0.00013 -0.00001 -0.00014 1.87779 A37 1.93635 0.00002 -0.00018 0.00029 0.00011 1.93646 A38 1.94290 0.00001 0.00003 0.00004 0.00007 1.94296 A39 1.94355 -0.00000 0.00015 -0.00016 -0.00001 1.94354 A40 1.87835 -0.00001 -0.00001 -0.00000 -0.00001 1.87834 A41 1.87803 -0.00001 -0.00002 0.00002 -0.00000 1.87802 A42 1.88175 -0.00002 0.00003 -0.00018 -0.00015 1.88160 A43 1.99726 -0.00004 0.00011 -0.00036 -0.00025 1.99701 A44 1.92875 0.00004 -0.00024 0.00052 0.00028 1.92903 A45 1.88402 0.00003 0.00018 0.00007 0.00024 1.88426 A46 1.90487 0.00000 0.00009 0.00003 0.00012 1.90499 A47 1.89665 -0.00002 -0.00018 -0.00017 -0.00035 1.89630 A48 1.84584 -0.00001 0.00004 -0.00007 -0.00003 1.84581 A49 1.93609 0.00002 0.00012 0.00000 0.00012 1.93621 A50 1.93931 0.00000 -0.00017 0.00015 -0.00003 1.93929 A51 1.95630 0.00003 -0.00002 0.00018 0.00016 1.95646 A52 1.87840 -0.00002 0.00005 -0.00011 -0.00006 1.87835 A53 1.87328 -0.00004 0.00004 -0.00029 -0.00025 1.87303 A54 1.87696 -0.00001 0.00000 0.00004 0.00004 1.87700 A55 1.94330 0.00000 0.00015 -0.00014 0.00001 1.94331 A56 1.94288 0.00001 0.00005 0.00002 0.00007 1.94295 A57 1.93629 0.00002 -0.00019 0.00029 0.00010 1.93639 A58 1.88183 -0.00002 0.00003 -0.00018 -0.00014 1.88169 A59 1.87821 -0.00001 -0.00002 0.00001 -0.00002 1.87819 A60 1.87843 -0.00001 -0.00002 -0.00002 -0.00003 1.87840 D1 -0.94970 -0.00000 0.00018 -0.00041 -0.00023 -0.94993 D2 1.10765 0.00001 -0.00012 0.00014 0.00003 1.10768 D3 -3.11702 -0.00000 -0.00009 0.00003 -0.00006 -3.11708 D4 1.16106 -0.00000 0.00013 -0.00036 -0.00023 1.16084 D5 -3.06477 0.00001 -0.00017 0.00020 0.00003 -3.06475 D6 -1.00626 -0.00000 -0.00014 0.00009 -0.00006 -1.00632 D7 -3.09846 0.00000 0.00004 -0.00016 -0.00012 -3.09858 D8 -1.04111 0.00001 -0.00026 0.00039 0.00013 -1.04098 D9 1.01740 0.00000 -0.00023 0.00028 0.00005 1.01745 D10 0.94991 0.00001 -0.00048 0.00051 0.00003 0.94994 D11 3.11738 -0.00001 -0.00017 -0.00001 -0.00018 3.11720 D12 -1.10891 -0.00001 -0.00026 -0.00007 -0.00032 -1.10924 D13 -1.16121 0.00002 -0.00039 0.00050 0.00011 -1.16110 D14 1.00626 0.00000 -0.00008 -0.00002 -0.00010 1.00616 D15 3.06315 -0.00001 -0.00017 -0.00007 -0.00024 3.06290 D16 3.09855 0.00001 -0.00030 0.00032 0.00002 3.09857 D17 -1.01717 -0.00000 0.00002 -0.00021 -0.00019 -1.01736 D18 1.03972 -0.00001 -0.00008 -0.00026 -0.00033 1.03939 D19 0.94999 0.00001 0.00004 0.00034 0.00037 0.95036 D20 -1.15967 0.00001 0.00004 0.00050 0.00054 -1.15913 D21 3.10636 0.00001 0.00014 0.00045 0.00059 3.10695 D22 -1.10163 -0.00001 0.00021 -0.00005 0.00016 -1.10147 D23 3.07190 -0.00000 0.00022 0.00011 0.00033 3.07223 D24 1.05474 -0.00000 0.00032 0.00006 0.00038 1.05512 D25 3.11947 -0.00000 0.00040 -0.00026 0.00015 3.11962 D26 1.00981 -0.00000 0.00041 -0.00010 0.00032 1.01013 D27 -1.00734 0.00000 0.00051 -0.00014 0.00036 -1.00698 D28 -3.10860 0.00000 -0.00021 0.00026 0.00005 -3.10855 D29 -1.00818 -0.00001 -0.00004 -0.00004 -0.00008 -1.00825 D30 1.08321 -0.00000 -0.00015 0.00015 -0.00001 1.08320 D31 1.01960 0.00001 -0.00047 0.00078 0.00031 1.01991 D32 3.12002 0.00000 -0.00029 0.00048 0.00019 3.12021 D33 -1.07178 0.00001 -0.00041 0.00067 0.00026 -1.07152 D34 -1.04907 0.00000 -0.00018 0.00028 0.00011 -1.04896 D35 1.05136 -0.00001 -0.00000 -0.00002 -0.00002 1.05134 D36 -3.14044 -0.00000 -0.00012 0.00017 0.00005 -3.14039 D37 -0.93603 -0.00000 0.00015 -0.00033 -0.00019 -0.93622 D38 1.28680 0.00001 0.00033 -0.00046 -0.00013 1.28667 D39 -2.96487 -0.00001 0.00027 -0.00052 -0.00025 -2.96513 D40 1.16816 -0.00000 -0.00008 -0.00027 -0.00035 1.16781 D41 -2.89220 0.00001 0.00011 -0.00040 -0.00029 -2.89249 D42 -0.86068 -0.00000 0.00004 -0.00046 -0.00042 -0.86110 D43 -3.09239 -0.00001 -0.00002 -0.00043 -0.00045 -3.09284 D44 -0.86956 0.00000 0.00017 -0.00056 -0.00040 -0.86996 D45 1.16195 -0.00001 0.00010 -0.00062 -0.00052 1.16143 D46 0.93449 0.00000 -0.00054 0.00044 -0.00010 0.93439 D47 -1.16471 0.00001 -0.00038 0.00037 -0.00001 -1.16472 D48 3.09939 0.00001 -0.00039 0.00046 0.00007 3.09946 D49 -1.27027 -0.00002 -0.00090 0.00054 -0.00036 -1.27063 D50 2.91371 -0.00001 -0.00073 0.00047 -0.00026 2.91345 D51 0.89462 -0.00001 -0.00075 0.00056 -0.00019 0.89444 D52 2.96234 -0.00000 -0.00069 0.00048 -0.00021 2.96213 D53 0.86313 -0.00000 -0.00052 0.00041 -0.00011 0.86302 D54 -1.15595 0.00000 -0.00054 0.00050 -0.00004 -1.15599 D55 2.96246 -0.00002 -0.00333 -0.00049 -0.00382 2.95864 D56 -1.16219 -0.00001 -0.00332 -0.00032 -0.00364 -1.16582 D57 0.84862 0.00001 -0.00330 -0.00009 -0.00338 0.84524 D58 -1.14029 -0.00002 -0.00307 -0.00072 -0.00379 -1.14408 D59 1.01825 -0.00001 -0.00306 -0.00054 -0.00360 1.01464 D60 3.02905 0.00001 -0.00304 -0.00031 -0.00335 3.02570 D61 0.92085 -0.00001 -0.00326 -0.00048 -0.00374 0.91711 D62 3.07939 -0.00001 -0.00325 -0.00030 -0.00355 3.07583 D63 -1.19299 0.00001 -0.00323 -0.00007 -0.00330 -1.19629 D64 -0.94854 -0.00001 0.00067 -0.00053 0.00014 -0.94840 D65 -3.11828 0.00000 0.00021 0.00008 0.00029 -3.11799 D66 1.10359 0.00001 0.00053 -0.00014 0.00039 1.10398 D67 1.15268 -0.00001 0.00061 -0.00052 0.00009 1.15277 D68 -1.01706 0.00001 0.00014 0.00009 0.00024 -1.01683 D69 -3.07837 0.00001 0.00046 -0.00012 0.00034 -3.07804 D70 -3.12026 -0.00003 0.00051 -0.00070 -0.00019 -3.12044 D71 0.99318 -0.00001 0.00005 -0.00009 -0.00004 0.99315 D72 -1.06813 -0.00001 0.00037 -0.00031 0.00006 -1.06806 D73 -1.08401 0.00000 0.00019 -0.00011 0.00008 -1.08393 D74 1.00732 0.00001 0.00007 0.00010 0.00017 1.00750 D75 3.10782 -0.00000 0.00024 -0.00022 0.00002 3.10784 D76 1.07241 -0.00001 0.00066 -0.00069 -0.00004 1.07237 D77 -3.11945 -0.00000 0.00054 -0.00048 0.00006 -3.11939 D78 -1.01895 -0.00001 0.00071 -0.00080 -0.00010 -1.01904 D79 3.14127 0.00000 0.00027 -0.00018 0.00009 3.14136 D80 -1.05059 0.00001 0.00016 0.00003 0.00019 -1.05040 D81 1.04991 -0.00000 0.00032 -0.00029 0.00003 1.04994 D82 -3.06362 0.00000 -0.00184 0.00042 -0.00141 -3.06504 D83 -0.97478 0.00000 -0.00181 0.00039 -0.00143 -0.97620 D84 1.12586 0.00002 -0.00195 0.00066 -0.00128 1.12457 D85 1.04828 -0.00002 -0.00167 -0.00002 -0.00169 1.04659 D86 3.13713 -0.00002 -0.00165 -0.00005 -0.00170 3.13543 D87 -1.04542 -0.00001 -0.00178 0.00022 -0.00156 -1.04698 D88 -0.95676 0.00000 -0.00167 0.00014 -0.00153 -0.95829 D89 1.13208 0.00000 -0.00165 0.00011 -0.00154 1.13054 D90 -3.05047 0.00001 -0.00178 0.00038 -0.00140 -3.05187 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.013090 0.001800 NO RMS Displacement 0.001954 0.001200 NO Predicted change in Energy=-2.508596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006667 -0.008374 -0.000841 2 6 0 -0.008881 -0.013959 1.538158 3 6 0 1.436543 0.014900 2.069624 4 6 0 2.279352 1.185354 1.516968 5 6 0 2.225442 1.173447 -0.027145 6 6 0 0.793905 1.163769 -0.596001 7 6 0 0.803484 1.118469 -2.128909 8 1 0 1.291597 0.204350 -2.491602 9 1 0 -0.215394 1.134248 -2.534779 10 1 0 1.345746 1.973659 -2.550418 11 1 0 0.294932 2.097517 -0.293851 12 1 0 2.743069 0.270276 -0.385357 13 1 0 2.783859 2.023960 -0.438960 14 6 0 1.878654 2.538301 2.146976 15 6 0 2.837890 3.692743 1.832906 16 1 0 2.544113 4.602835 2.368525 17 1 0 3.864169 3.446888 2.133726 18 1 0 2.855865 3.934618 0.764336 19 1 0 0.863237 2.820195 1.839790 20 1 0 1.834449 2.404698 3.237148 21 1 0 3.324473 1.003998 1.811492 22 1 0 1.923173 -0.932797 1.791581 23 1 0 1.429445 0.046615 3.168213 24 1 0 -0.519431 0.900795 1.876272 25 6 0 -0.785352 -1.212735 2.096391 26 1 0 -0.813034 -1.194939 3.192722 27 1 0 -1.820839 -1.220685 1.734679 28 1 0 -0.319331 -2.158843 1.791151 29 1 0 0.430044 -0.955070 -0.359344 30 1 0 -1.039655 0.015446 -0.376200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539010 0.000000 3 C 2.523930 1.540305 0.000000 4 C 2.992425 2.583565 1.544577 0.000000 5 C 2.525807 2.975282 2.522109 1.545100 0.000000 6 C 1.539172 2.566348 2.972952 2.582955 1.540450 7 C 2.540629 3.922972 4.387062 3.933838 2.538188 8 H 2.816849 4.240032 4.567460 4.243426 2.807982 9 H 2.787471 4.236725 5.018203 4.758468 3.499634 10 H 3.501117 4.743637 5.018941 4.246961 2.789464 11 H 2.147462 2.811919 3.350610 2.837081 2.156828 12 H 2.790438 3.369559 2.792697 2.161306 1.100896 13 H 3.479851 3.982650 3.484907 2.187108 1.097630 14 C 3.827937 3.232256 2.563006 1.545294 2.590346 15 C 5.015216 4.683014 3.942885 2.588201 3.190883 16 H 5.777856 5.340607 4.729187 3.531915 4.195413 17 H 5.610577 5.228066 4.204286 2.829589 3.538831 18 H 4.932217 4.939314 4.368345 2.908139 2.940737 19 H 3.485033 2.980604 2.872488 2.186847 2.837750 20 H 4.438152 3.483437 2.689345 2.154938 3.510622 21 H 3.925040 3.496026 2.146911 1.100870 2.148761 22 H 2.791346 2.154372 1.101020 2.165372 2.799178 23 H 3.479704 2.174748 1.099069 2.178458 3.480471 24 H 2.147805 1.100798 2.155929 2.836064 3.351367 25 C 2.540712 1.533492 2.538627 3.934333 4.389551 26 H 3.501001 2.186083 2.790279 4.246975 5.020870 27 H 2.788001 2.185864 3.499914 4.758990 5.020785 28 H 2.816649 2.181951 2.808166 4.244052 4.570145 29 H 1.102486 2.163067 2.802458 3.394393 2.804353 30 H 1.099330 2.174425 3.480462 3.996070 3.481905 6 7 8 9 10 6 C 0.000000 7 C 1.533607 0.000000 8 H 2.182083 1.097914 0.000000 9 H 2.185958 1.096855 1.771326 0.000000 10 H 2.186366 1.096844 1.771114 1.772572 0.000000 11 H 1.100979 2.141167 3.067170 2.492002 2.492317 12 H 2.154516 2.742517 2.558786 3.757521 3.088934 13 H 2.173593 2.756398 3.122686 3.765576 2.555182 14 C 3.254219 4.631966 5.225742 5.317446 4.761126 15 C 4.058716 5.144091 5.767260 5.911439 4.939158 16 H 4.866089 5.949581 6.673553 6.609718 5.704792 17 H 4.700060 5.741027 6.206919 6.617105 5.518520 18 H 3.712115 4.529219 5.192587 5.306492 4.136836 19 H 2.946461 4.318566 5.078100 4.810688 4.497040 20 H 4.161210 5.613541 6.160747 6.255481 5.824135 21 H 3.496474 4.679237 4.825831 5.606933 4.886908 22 H 3.372148 4.564169 4.476343 5.250098 5.256792 23 H 3.977594 5.440607 5.663691 6.034282 6.035167 24 H 2.811787 4.223620 4.779455 4.427675 4.921941 25 C 3.923111 5.080559 5.231781 5.223113 6.023912 26 H 4.743436 6.023683 6.220854 6.211808 6.905361 27 H 4.237285 5.223603 5.438699 5.133365 6.212339 28 H 4.239993 5.231478 5.149927 5.437731 6.220874 29 H 2.162841 2.751433 2.575472 3.084534 3.770513 30 H 2.174604 2.772330 3.153625 2.567214 3.775177 11 12 13 14 15 11 H 0.000000 12 H 3.056233 0.000000 13 H 2.494238 1.754977 0.000000 14 C 2.942806 3.507686 2.787653 0.000000 15 C 3.678924 4.079579 2.819420 1.533463 0.000000 16 H 4.292282 5.137559 3.819692 2.180417 1.096111 17 H 4.522543 4.206365 3.132173 2.183570 1.097355 18 H 3.324617 3.842124 2.259141 2.194615 1.095751 19 H 2.323286 3.871322 3.084717 1.097679 2.158852 20 H 3.864250 4.301615 3.815771 1.099217 2.153566 21 H 3.847906 2.387996 2.529253 2.134721 2.732504 22 H 4.022810 2.618907 3.802434 3.489528 4.715298 23 H 4.180814 3.795193 4.330823 2.730058 4.130498 24 H 2.608595 4.019506 4.187305 2.916422 4.366745 25 C 4.223510 4.561595 5.444581 4.601061 6.104181 26 H 4.921793 5.253130 6.040535 4.719730 6.250423 27 H 4.427402 5.248502 6.037853 5.290200 6.771645 28 H 4.779242 4.473935 5.665600 5.198164 6.649124 29 H 3.056277 2.617677 3.797552 4.536932 5.675020 30 H 2.474454 3.791309 4.319412 4.609527 5.782562 16 17 18 19 20 16 H 0.000000 17 H 1.770280 0.000000 18 H 1.765539 1.769121 0.000000 19 H 2.506534 3.079730 2.523709 0.000000 20 H 2.467779 2.534455 3.082003 1.751713 0.000000 21 H 3.724363 2.522463 3.147168 3.058931 2.492916 22 H 5.600147 4.802725 5.061311 3.900094 3.638187 23 H 4.758270 4.308120 4.788514 3.126987 2.393604 24 H 4.830396 5.075906 4.672591 2.365840 3.107163 25 C 6.706732 6.582669 6.444228 4.364427 4.609828 26 H 6.750106 6.674148 6.757976 4.556491 4.468616 27 H 7.305338 7.366464 7.027821 4.852219 5.363017 28 H 7.365661 7.003088 6.947408 5.117778 5.249341 29 H 6.542237 6.114397 5.572819 4.390498 5.118120 30 H 6.435919 6.490147 5.642322 4.049472 5.198585 21 22 23 24 25 21 H 0.000000 22 H 2.390651 0.000000 23 H 2.519604 1.760151 0.000000 24 H 3.845835 3.055412 2.489348 0.000000 25 C 4.678220 2.739961 2.764072 2.141536 0.000000 26 H 4.884883 3.085246 2.563351 2.492257 1.096825 27 H 5.606189 3.755495 3.771659 2.492867 1.096873 28 H 4.825068 2.555780 3.133458 3.067355 1.097937 29 H 4.114389 2.618475 3.800768 3.056749 2.752129 30 H 4.980848 3.791673 4.319756 2.475501 2.772509 26 27 28 29 30 26 H 0.000000 27 H 1.772632 0.000000 28 H 1.771229 1.771399 0.000000 29 H 3.770936 3.085767 2.575900 0.000000 30 H 3.775394 2.567894 3.153381 1.761306 0.000000 Stoichiometry C10H20 Framework group C1[X(C10H20)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598096 0.633220 -0.215930 2 6 0 1.381092 -0.885333 -0.340263 3 6 0 0.378106 -1.365673 0.725492 4 6 0 -0.966498 -0.605943 0.701644 5 6 0 -0.700242 0.913270 0.793484 6 6 0 0.284762 1.434000 -0.270280 7 6 0 0.535297 2.938398 -0.109124 8 1 0 0.983435 3.159236 0.868536 9 1 0 1.219124 3.313719 -0.880230 10 1 0 -0.398584 3.508974 -0.182441 11 1 0 -0.162875 1.275789 -1.263631 12 1 0 -0.279605 1.132282 1.786999 13 1 0 -1.642042 1.473955 0.734873 14 6 0 -1.844465 -1.016022 -0.502077 15 6 0 -3.284124 -0.491043 -0.444737 16 1 0 -3.875731 -0.877818 -1.282511 17 1 0 -3.780963 -0.800325 0.483532 18 1 0 -3.326222 0.602822 -0.493289 19 1 0 -1.381131 -0.694257 -1.443718 20 1 0 -1.872108 -2.114131 -0.542942 21 1 0 -1.523666 -0.897927 1.605095 22 1 0 0.840670 -1.233855 1.715897 23 1 0 0.199276 -2.443958 0.610278 24 1 0 0.950056 -1.082436 -1.333800 25 6 0 2.705119 -1.653419 -0.247564 26 1 0 2.550161 -2.732318 -0.370006 27 1 0 3.411138 -1.325982 -1.020515 28 1 0 3.183288 -1.495079 0.728012 29 1 0 2.102754 0.843196 0.741518 30 1 0 2.280168 0.979394 -1.005530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4565425 1.0528389 0.6978267 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 360 primitive gaussians, 190 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.8209495768 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.17D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/530565/Gau-10797.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000055 0.000014 0.000772 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -393.134438107 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011391 -0.000016013 -0.000019493 2 6 0.000020317 0.000017034 0.000021493 3 6 -0.000011514 0.000007476 -0.000018090 4 6 -0.000004289 0.000016061 -0.000010076 5 6 -0.000018982 0.000008436 0.000024876 6 6 0.000017884 0.000012858 0.000022554 7 6 0.000004939 -0.000014908 0.000007679 8 1 -0.000003370 0.000004645 -0.000004503 9 1 0.000002709 0.000002247 -0.000002313 10 1 -0.000006162 -0.000000032 0.000000609 11 1 -0.000002557 -0.000004679 -0.000010031 12 1 0.000005640 -0.000001823 -0.000007139 13 1 0.000001612 -0.000004912 -0.000003684 14 6 -0.000015832 -0.000049724 -0.000006399 15 6 0.000010441 -0.000023205 -0.000009032 16 1 0.000001957 0.000008832 -0.000004289 17 1 -0.000006005 0.000005862 -0.000000992 18 1 -0.000001469 0.000007623 -0.000000573 19 1 0.000005767 0.000013866 0.000009177 20 1 -0.000003907 0.000009181 -0.000000873 21 1 -0.000005097 0.000004271 0.000005573 22 1 0.000004759 0.000001573 0.000002310 23 1 0.000002553 -0.000004192 -0.000005246 24 1 -0.000004291 -0.000007948 0.000001431 25 6 0.000012813 -0.000000038 -0.000013924 26 1 -0.000003612 0.000000315 -0.000001727 27 1 0.000002135 -0.000000801 0.000004868 28 1 -0.000005775 -0.000001423 0.000005025 29 1 0.000000253 0.000007408 0.000006674 30 1 0.000010475 0.000002012 0.000006115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049724 RMS 0.000010868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040919 RMS 0.000006329 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.27D-07 DEPred=-2.51D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.19D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00131 0.00263 0.00265 0.00308 0.00425 Eigenvalues --- 0.00452 0.00557 0.01783 0.01961 0.03311 Eigenvalues --- 0.03391 0.03622 0.03827 0.04145 0.04323 Eigenvalues --- 0.04596 0.04669 0.04729 0.04749 0.04773 Eigenvalues --- 0.04813 0.05301 0.05368 0.05389 0.05440 Eigenvalues --- 0.05444 0.05468 0.05490 0.05531 0.05892 Eigenvalues --- 0.07620 0.08293 0.08359 0.08496 0.08533 Eigenvalues --- 0.08812 0.09228 0.12250 0.13995 0.14294 Eigenvalues --- 0.14801 0.15739 0.15964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16045 0.16400 Eigenvalues --- 0.17199 0.17665 0.19427 0.22406 0.26720 Eigenvalues --- 0.26983 0.27342 0.28281 0.28507 0.28646 Eigenvalues --- 0.28695 0.28767 0.29074 0.30439 0.31663 Eigenvalues --- 0.31886 0.31940 0.31949 0.31969 0.31994 Eigenvalues --- 0.32014 0.32059 0.32099 0.32106 0.32139 Eigenvalues --- 0.32140 0.32145 0.32161 0.32180 0.32186 Eigenvalues --- 0.32217 0.32449 0.32933 0.34154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.90930227D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02866 0.00325 -0.05150 0.01740 0.00219 Iteration 1 RMS(Cart)= 0.00017351 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90831 -0.00000 -0.00001 0.00003 0.00002 2.90832 R2 2.90861 -0.00000 -0.00001 0.00001 0.00000 2.90861 R3 2.08340 -0.00001 -0.00001 -0.00002 -0.00003 2.08337 R4 2.07743 -0.00001 -0.00001 -0.00002 -0.00003 2.07740 R5 2.91076 -0.00002 -0.00001 -0.00006 -0.00008 2.91068 R6 2.08021 -0.00000 -0.00000 -0.00001 -0.00001 2.08019 R7 2.89788 -0.00000 0.00000 -0.00001 -0.00001 2.89787 R8 2.91883 -0.00001 -0.00001 -0.00005 -0.00006 2.91877 R9 2.08063 0.00000 -0.00000 0.00001 0.00001 2.08063 R10 2.07694 -0.00001 -0.00001 -0.00000 -0.00001 2.07693 R11 2.91982 -0.00002 -0.00002 -0.00006 -0.00008 2.91974 R12 2.92018 -0.00003 -0.00003 -0.00007 -0.00011 2.92008 R13 2.08034 -0.00000 0.00001 -0.00002 -0.00000 2.08034 R14 2.91103 -0.00002 -0.00001 -0.00005 -0.00006 2.91097 R15 2.08039 0.00001 -0.00000 0.00003 0.00003 2.08042 R16 2.07422 -0.00000 -0.00000 0.00000 -0.00000 2.07422 R17 2.89810 -0.00000 0.00001 -0.00000 0.00001 2.89810 R18 2.08055 -0.00001 -0.00000 -0.00001 -0.00002 2.08053 R19 2.07476 -0.00000 -0.00001 -0.00000 -0.00001 2.07475 R20 2.07276 -0.00000 -0.00000 0.00001 0.00000 2.07276 R21 2.07273 -0.00000 -0.00001 0.00001 -0.00000 2.07273 R22 2.89783 0.00000 0.00000 0.00003 0.00003 2.89785 R23 2.07431 -0.00000 -0.00001 -0.00001 -0.00002 2.07429 R24 2.07722 -0.00000 -0.00000 0.00001 0.00000 2.07722 R25 2.07135 0.00000 -0.00000 0.00003 0.00002 2.07137 R26 2.07370 -0.00001 -0.00001 -0.00001 -0.00002 2.07368 R27 2.07067 0.00000 -0.00000 0.00001 0.00001 2.07068 R28 2.07270 -0.00000 -0.00001 0.00001 0.00000 2.07270 R29 2.07279 -0.00000 -0.00001 0.00000 -0.00000 2.07279 R30 2.07480 -0.00000 -0.00001 0.00000 -0.00001 2.07479 A1 1.97163 -0.00000 0.00001 0.00000 0.00001 1.97163 A2 1.89930 -0.00000 -0.00001 -0.00004 -0.00005 1.89925 A3 1.91789 0.00000 -0.00000 0.00001 0.00001 1.91790 A4 1.89881 0.00000 -0.00000 -0.00001 -0.00001 1.89879 A5 1.91794 0.00000 -0.00001 0.00001 0.00000 1.91794 A6 1.85437 0.00000 0.00002 0.00003 0.00005 1.85442 A7 1.92156 -0.00000 -0.00002 -0.00001 -0.00003 1.92153 A8 1.88053 0.00000 0.00001 0.00004 0.00005 1.88058 A9 1.94721 -0.00000 -0.00000 -0.00005 -0.00005 1.94716 A10 1.88986 0.00000 0.00003 0.00005 0.00008 1.88994 A11 1.94356 0.00000 0.00000 0.00001 0.00002 1.94358 A12 1.87859 -0.00000 -0.00002 -0.00004 -0.00006 1.87853 A13 1.98535 0.00000 -0.00001 0.00002 0.00001 1.98536 A14 1.88756 0.00000 -0.00001 0.00002 0.00001 1.88757 A15 1.91704 -0.00000 0.00002 0.00002 0.00003 1.91708 A16 1.89730 -0.00000 -0.00000 -0.00004 -0.00004 1.89726 A17 1.91697 0.00000 0.00002 0.00002 0.00003 1.91701 A18 1.85471 -0.00000 -0.00001 -0.00004 -0.00005 1.85466 A19 1.90996 0.00000 -0.00003 0.00002 -0.00001 1.90995 A20 1.95637 0.00001 0.00003 0.00010 0.00013 1.95650 A21 1.87283 -0.00000 0.00002 -0.00006 -0.00004 1.87279 A22 1.98792 -0.00001 -0.00003 0.00001 -0.00002 1.98790 A23 1.87467 0.00000 0.00004 -0.00000 0.00003 1.87471 A24 1.85598 -0.00000 -0.00002 -0.00008 -0.00010 1.85587 A25 1.98397 0.00000 -0.00000 0.00001 0.00000 1.98397 A26 1.89135 0.00000 -0.00001 0.00003 0.00003 1.89138 A27 1.92967 0.00000 0.00002 0.00004 0.00006 1.92973 A28 1.88771 -0.00000 -0.00000 -0.00003 -0.00003 1.88767 A29 1.91675 0.00000 0.00001 0.00001 0.00002 1.91677 A30 1.84877 -0.00000 -0.00002 -0.00007 -0.00008 1.84869 A31 1.92341 -0.00000 -0.00001 0.00003 0.00002 1.92343 A32 1.94685 -0.00000 0.00000 -0.00004 -0.00003 1.94682 A33 1.87971 0.00000 0.00000 0.00002 0.00002 1.87973 A34 1.94281 0.00000 -0.00000 -0.00001 -0.00002 1.94279 A35 1.89072 0.00000 0.00003 0.00006 0.00009 1.89081 A36 1.87779 -0.00000 -0.00002 -0.00006 -0.00008 1.87771 A37 1.93646 0.00001 0.00001 0.00008 0.00009 1.93654 A38 1.94296 0.00000 0.00001 -0.00000 0.00001 1.94297 A39 1.94354 -0.00000 0.00001 -0.00003 -0.00002 1.94352 A40 1.87834 -0.00000 -0.00000 -0.00001 -0.00001 1.87833 A41 1.87802 -0.00000 -0.00000 0.00001 0.00001 1.87803 A42 1.88160 -0.00000 -0.00003 -0.00005 -0.00008 1.88152 A43 1.99701 -0.00004 -0.00004 -0.00016 -0.00020 1.99681 A44 1.92903 0.00002 0.00003 0.00017 0.00019 1.92922 A45 1.88426 0.00002 0.00002 0.00011 0.00013 1.88439 A46 1.90499 0.00000 -0.00001 -0.00006 -0.00007 1.90492 A47 1.89630 0.00001 -0.00000 -0.00001 -0.00001 1.89628 A48 1.84581 -0.00001 0.00000 -0.00003 -0.00003 1.84578 A49 1.93621 0.00001 0.00001 0.00005 0.00006 1.93627 A50 1.93929 0.00000 0.00000 0.00002 0.00002 1.93931 A51 1.95646 0.00000 0.00003 0.00001 0.00003 1.95649 A52 1.87835 -0.00001 -0.00001 -0.00002 -0.00004 1.87831 A53 1.87303 -0.00001 -0.00003 -0.00007 -0.00010 1.87293 A54 1.87700 -0.00000 0.00000 0.00000 0.00001 1.87701 A55 1.94331 -0.00000 0.00001 -0.00001 0.00000 1.94331 A56 1.94295 0.00000 0.00001 -0.00002 -0.00000 1.94295 A57 1.93639 0.00001 0.00001 0.00008 0.00010 1.93649 A58 1.88169 -0.00000 -0.00003 -0.00005 -0.00007 1.88162 A59 1.87819 -0.00000 -0.00000 -0.00000 -0.00001 1.87819 A60 1.87840 -0.00000 -0.00001 -0.00001 -0.00002 1.87838 D1 -0.94993 0.00000 -0.00001 0.00005 0.00004 -0.94988 D2 1.10768 0.00000 0.00002 0.00013 0.00015 1.10783 D3 -3.11708 -0.00000 0.00000 0.00008 0.00008 -3.11700 D4 1.16084 -0.00000 -0.00002 0.00002 -0.00000 1.16084 D5 -3.06475 0.00000 0.00001 0.00009 0.00011 -3.06464 D6 -1.00632 -0.00000 -0.00000 0.00004 0.00003 -1.00628 D7 -3.09858 0.00000 0.00000 0.00004 0.00004 -3.09855 D8 -1.04098 0.00000 0.00003 0.00011 0.00014 -1.04084 D9 1.01745 -0.00000 0.00001 0.00006 0.00007 1.01752 D10 0.94994 0.00000 -0.00001 -0.00006 -0.00008 0.94986 D11 3.11720 -0.00000 -0.00002 -0.00008 -0.00011 3.11709 D12 -1.10924 -0.00000 -0.00005 -0.00016 -0.00021 -1.10945 D13 -1.16110 0.00000 -0.00000 -0.00001 -0.00001 -1.16112 D14 1.00616 0.00000 -0.00001 -0.00003 -0.00004 1.00612 D15 3.06290 -0.00000 -0.00004 -0.00011 -0.00014 3.06276 D16 3.09857 0.00000 -0.00002 -0.00005 -0.00007 3.09850 D17 -1.01736 -0.00000 -0.00003 -0.00007 -0.00010 -1.01745 D18 1.03939 -0.00000 -0.00005 -0.00015 -0.00020 1.03919 D19 0.95036 0.00000 0.00006 -0.00001 0.00005 0.95041 D20 -1.15913 0.00000 0.00008 0.00001 0.00009 -1.15904 D21 3.10695 0.00000 0.00008 0.00004 0.00012 3.10707 D22 -1.10147 -0.00000 0.00004 -0.00008 -0.00004 -1.10151 D23 3.07223 -0.00000 0.00006 -0.00006 -0.00000 3.07223 D24 1.05512 -0.00000 0.00006 -0.00003 0.00003 1.05515 D25 3.11962 -0.00000 0.00004 -0.00007 -0.00002 3.11959 D26 1.01013 -0.00000 0.00006 -0.00004 0.00001 1.01015 D27 -1.00698 -0.00000 0.00006 -0.00001 0.00005 -1.00693 D28 -3.10855 0.00000 -0.00001 0.00011 0.00010 -3.10845 D29 -1.00825 -0.00000 -0.00003 0.00003 0.00000 -1.00825 D30 1.08320 -0.00000 -0.00002 0.00006 0.00004 1.08324 D31 1.01991 0.00000 0.00002 0.00014 0.00016 1.02007 D32 3.12021 -0.00000 0.00000 0.00006 0.00006 3.12027 D33 -1.07152 0.00000 0.00001 0.00010 0.00011 -1.07142 D34 -1.04896 0.00000 -0.00001 0.00010 0.00010 -1.04886 D35 1.05134 -0.00000 -0.00003 0.00002 -0.00000 1.05134 D36 -3.14039 -0.00000 -0.00002 0.00006 0.00004 -3.14035 D37 -0.93622 -0.00000 -0.00008 -0.00001 -0.00009 -0.93631 D38 1.28667 -0.00000 -0.00013 0.00009 -0.00003 1.28663 D39 -2.96513 -0.00000 -0.00012 0.00002 -0.00011 -2.96524 D40 1.16781 0.00000 -0.00010 -0.00000 -0.00011 1.16770 D41 -2.89249 -0.00000 -0.00015 0.00010 -0.00004 -2.89254 D42 -0.86110 -0.00000 -0.00014 0.00002 -0.00012 -0.86122 D43 -3.09284 -0.00000 -0.00011 -0.00006 -0.00017 -3.09301 D44 -0.86996 -0.00000 -0.00015 0.00004 -0.00011 -0.87006 D45 1.16143 -0.00000 -0.00015 -0.00004 -0.00018 1.16125 D46 0.93439 0.00000 0.00006 -0.00003 0.00003 0.93442 D47 -1.16472 0.00000 0.00007 -0.00002 0.00004 -1.16468 D48 3.09946 0.00000 0.00008 0.00002 0.00010 3.09955 D49 -1.27063 -0.00001 0.00007 -0.00019 -0.00012 -1.27075 D50 2.91345 -0.00001 0.00008 -0.00018 -0.00010 2.91334 D51 0.89444 -0.00000 0.00009 -0.00014 -0.00005 0.89439 D52 2.96213 -0.00000 0.00009 -0.00010 -0.00001 2.96213 D53 0.86302 0.00000 0.00010 -0.00008 0.00001 0.86303 D54 -1.15599 0.00000 0.00011 -0.00005 0.00006 -1.15592 D55 2.95864 0.00000 0.00014 -0.00001 0.00013 2.95877 D56 -1.16582 -0.00001 0.00012 -0.00008 0.00004 -1.16578 D57 0.84524 0.00000 0.00015 0.00003 0.00018 0.84542 D58 -1.14408 0.00001 0.00010 0.00011 0.00021 -1.14387 D59 1.01464 -0.00000 0.00008 0.00004 0.00011 1.01476 D60 3.02570 0.00001 0.00011 0.00015 0.00026 3.02596 D61 0.91711 0.00000 0.00011 0.00005 0.00017 0.91728 D62 3.07583 -0.00001 0.00009 -0.00001 0.00008 3.07591 D63 -1.19629 0.00000 0.00012 0.00010 0.00022 -1.19608 D64 -0.94840 -0.00000 -0.00001 0.00006 0.00004 -0.94836 D65 -3.11799 -0.00000 -0.00001 0.00009 0.00008 -3.11791 D66 1.10398 0.00000 0.00000 0.00013 0.00013 1.10412 D67 1.15277 -0.00000 -0.00002 0.00008 0.00006 1.15282 D68 -1.01683 0.00000 -0.00002 0.00012 0.00010 -1.01673 D69 -3.07804 0.00000 -0.00001 0.00016 0.00015 -3.07789 D70 -3.12044 -0.00001 -0.00004 -0.00001 -0.00005 -3.12049 D71 0.99315 -0.00000 -0.00003 0.00002 -0.00001 0.99314 D72 -1.06806 -0.00000 -0.00002 0.00007 0.00004 -1.06802 D73 -1.08393 0.00000 0.00000 -0.00010 -0.00010 -1.08403 D74 1.00750 0.00000 0.00001 -0.00006 -0.00005 1.00745 D75 3.10784 -0.00000 -0.00000 -0.00015 -0.00015 3.10769 D76 1.07237 -0.00000 -0.00001 -0.00010 -0.00011 1.07227 D77 -3.11939 0.00000 0.00000 -0.00006 -0.00005 -3.11944 D78 -1.01904 -0.00000 -0.00002 -0.00014 -0.00016 -1.01920 D79 3.14136 0.00000 0.00001 -0.00007 -0.00006 3.14130 D80 -1.05040 0.00000 0.00002 -0.00003 -0.00000 -1.05041 D81 1.04994 -0.00000 0.00000 -0.00011 -0.00011 1.04983 D82 -3.06504 -0.00000 -0.00006 -0.00004 -0.00010 -3.06514 D83 -0.97620 0.00000 -0.00007 -0.00002 -0.00009 -0.97629 D84 1.12457 0.00000 -0.00004 0.00001 -0.00004 1.12454 D85 1.04659 -0.00000 -0.00006 -0.00009 -0.00015 1.04644 D86 3.13543 -0.00000 -0.00006 -0.00008 -0.00014 3.13529 D87 -1.04698 -0.00000 -0.00004 -0.00005 -0.00009 -1.04707 D88 -0.95829 0.00000 -0.00005 -0.00002 -0.00007 -0.95836 D89 1.13054 0.00000 -0.00006 0.00000 -0.00006 1.13049 D90 -3.05187 0.00000 -0.00003 0.00003 -0.00000 -3.05187 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.454118D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.539 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5392 -DE/DX = 0.0 ! ! R3 R(1,29) 1.1025 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0993 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5403 -DE/DX = 0.0 ! ! R6 R(2,24) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,25) 1.5335 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5446 -DE/DX = 0.0 ! ! R9 R(3,22) 1.101 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0991 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5451 -DE/DX = 0.0 ! ! R12 R(4,14) 1.5453 -DE/DX = 0.0 ! ! R13 R(4,21) 1.1009 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5405 -DE/DX = 0.0 ! ! R15 R(5,12) 1.1009 -DE/DX = 0.0 ! ! R16 R(5,13) 1.0976 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5336 -DE/DX = 0.0 ! ! R18 R(6,11) 1.101 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0979 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0969 -DE/DX = 0.0 ! ! R21 R(7,10) 1.0968 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5335 -DE/DX = 0.0 ! ! R23 R(14,19) 1.0977 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0992 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0961 -DE/DX = 0.0 ! ! R26 R(15,17) 1.0974 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0958 -DE/DX = 0.0 ! ! R28 R(25,26) 1.0968 -DE/DX = 0.0 ! ! R29 R(25,27) 1.0969 -DE/DX = 0.0 ! ! R30 R(25,28) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.966 -DE/DX = 0.0 ! ! A2 A(2,1,29) 108.822 -DE/DX = 0.0 ! ! A3 A(2,1,30) 109.8871 -DE/DX = 0.0 ! ! A4 A(6,1,29) 108.7936 -DE/DX = 0.0 ! ! A5 A(6,1,30) 109.8899 -DE/DX = 0.0 ! ! A6 A(29,1,30) 106.2474 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0975 -DE/DX = 0.0 ! ! A8 A(1,2,24) 107.7463 -DE/DX = 0.0 ! ! A9 A(1,2,25) 111.5671 -DE/DX = 0.0 ! ! A10 A(3,2,24) 108.2812 -DE/DX = 0.0 ! ! A11 A(3,2,25) 111.358 -DE/DX = 0.0 ! ! A12 A(24,2,25) 107.6353 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7524 -DE/DX = 0.0 ! ! A14 A(2,3,22) 108.1493 -DE/DX = 0.0 ! ! A15 A(2,3,23) 109.8384 -DE/DX = 0.0 ! ! A16 A(4,3,22) 108.7071 -DE/DX = 0.0 ! ! A17 A(4,3,23) 109.8345 -DE/DX = 0.0 ! ! A18 A(22,3,23) 106.267 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.4326 -DE/DX = 0.0 ! ! A20 A(3,4,14) 112.092 -DE/DX = 0.0 ! ! A21 A(3,4,21) 107.3052 -DE/DX = 0.0 ! ! A22 A(5,4,14) 113.8995 -DE/DX = 0.0 ! ! A23 A(5,4,21) 107.4108 -DE/DX = 0.0 ! ! A24 A(14,4,21) 106.3397 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.673 -DE/DX = 0.0 ! ! A26 A(4,5,12) 108.3663 -DE/DX = 0.0 ! ! A27 A(4,5,13) 110.5622 -DE/DX = 0.0 ! ! A28 A(6,5,12) 108.1576 -DE/DX = 0.0 ! ! A29 A(6,5,13) 109.8219 -DE/DX = 0.0 ! ! A30 A(12,5,13) 105.9268 -DE/DX = 0.0 ! ! A31 A(1,6,5) 110.2032 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.5464 -DE/DX = 0.0 ! ! A33 A(1,6,11) 107.6993 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.3148 -DE/DX = 0.0 ! ! A35 A(5,6,11) 108.3302 -DE/DX = 0.0 ! ! A36 A(7,6,11) 107.5895 -DE/DX = 0.0 ! ! A37 A(6,7,8) 110.9508 -DE/DX = 0.0 ! ! A38 A(6,7,9) 111.3236 -DE/DX = 0.0 ! ! A39 A(6,7,10) 111.3568 -DE/DX = 0.0 ! ! A40 A(8,7,9) 107.6207 -DE/DX = 0.0 ! ! A41 A(8,7,10) 107.6028 -DE/DX = 0.0 ! ! A42 A(9,7,10) 107.8076 -DE/DX = 0.0 ! ! A43 A(4,14,15) 114.42 -DE/DX = 0.0 ! ! A44 A(4,14,19) 110.5252 -DE/DX = 0.0 ! ! A45 A(4,14,20) 107.96 -DE/DX = 0.0 ! ! A46 A(15,14,19) 109.1478 -DE/DX = 0.0 ! ! A47 A(15,14,20) 108.6498 -DE/DX = 0.0 ! ! A48 A(19,14,20) 105.7571 -DE/DX = 0.0 ! ! A49 A(14,15,16) 110.9366 -DE/DX = 0.0 ! ! A50 A(14,15,17) 111.1129 -DE/DX = 0.0 ! ! A51 A(14,15,18) 112.0967 -DE/DX = 0.0 ! ! A52 A(16,15,17) 107.6213 -DE/DX = 0.0 ! ! A53 A(16,15,18) 107.3166 -DE/DX = 0.0 ! ! A54 A(17,15,18) 107.5444 -DE/DX = 0.0 ! ! A55 A(2,25,26) 111.3435 -DE/DX = 0.0 ! ! A56 A(2,25,27) 111.3231 -DE/DX = 0.0 ! ! A57 A(2,25,28) 110.9471 -DE/DX = 0.0 ! ! A58 A(26,25,27) 107.8129 -DE/DX = 0.0 ! ! A59 A(26,25,28) 107.6126 -DE/DX = 0.0 ! ! A60 A(27,25,28) 107.6242 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.4268 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) 63.4653 -DE/DX = 0.0 ! ! D3 D(6,1,2,25) -178.5954 -DE/DX = 0.0 ! ! D4 D(29,1,2,3) 66.511 -DE/DX = 0.0 ! ! D5 D(29,1,2,24) -175.597 -DE/DX = 0.0 ! ! D6 D(29,1,2,25) -57.6576 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) -177.5357 -DE/DX = 0.0 ! ! D8 D(30,1,2,24) -59.6436 -DE/DX = 0.0 ! ! D9 D(30,1,2,25) 58.2957 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.4275 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.6025 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -63.5547 -DE/DX = 0.0 ! ! D13 D(29,1,6,5) -66.5263 -DE/DX = 0.0 ! ! D14 D(29,1,6,7) 57.6486 -DE/DX = 0.0 ! ! D15 D(29,1,6,11) 175.4914 -DE/DX = 0.0 ! ! D16 D(30,1,6,5) 177.5349 -DE/DX = 0.0 ! ! D17 D(30,1,6,7) -58.2902 -DE/DX = 0.0 ! ! D18 D(30,1,6,11) 59.5526 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.4516 -DE/DX = 0.0 ! ! D20 D(1,2,3,22) -66.4132 -DE/DX = 0.0 ! ! D21 D(1,2,3,23) 178.0149 -DE/DX = 0.0 ! ! D22 D(24,2,3,4) -63.1095 -DE/DX = 0.0 ! ! D23 D(24,2,3,22) 176.0257 -DE/DX = 0.0 ! ! D24 D(24,2,3,23) 60.4538 -DE/DX = 0.0 ! ! D25 D(25,2,3,4) 178.741 -DE/DX = 0.0 ! ! D26 D(25,2,3,22) 57.8762 -DE/DX = 0.0 ! ! D27 D(25,2,3,23) -57.6957 -DE/DX = 0.0 ! ! D28 D(1,2,25,26) -178.1069 -DE/DX = 0.0 ! ! D29 D(1,2,25,27) -57.7687 -DE/DX = 0.0 ! ! D30 D(1,2,25,28) 62.0627 -DE/DX = 0.0 ! ! D31 D(3,2,25,26) 58.4367 -DE/DX = 0.0 ! ! D32 D(3,2,25,27) 178.7749 -DE/DX = 0.0 ! ! D33 D(3,2,25,28) -61.3937 -DE/DX = 0.0 ! ! D34 D(24,2,25,26) -60.1009 -DE/DX = 0.0 ! ! D35 D(24,2,25,27) 60.2373 -DE/DX = 0.0 ! ! D36 D(24,2,25,28) -179.9312 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -53.6413 -DE/DX = 0.0 ! ! D38 D(2,3,4,14) 73.7205 -DE/DX = 0.0 ! ! D39 D(2,3,4,21) -169.8894 -DE/DX = 0.0 ! ! D40 D(22,3,4,5) 66.9106 -DE/DX = 0.0 ! ! D41 D(22,3,4,14) -165.7277 -DE/DX = 0.0 ! ! D42 D(22,3,4,21) -49.3375 -DE/DX = 0.0 ! ! D43 D(23,3,4,5) -177.2067 -DE/DX = 0.0 ! ! D44 D(23,3,4,14) -49.845 -DE/DX = 0.0 ! ! D45 D(23,3,4,21) 66.5452 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 53.5367 -DE/DX = 0.0 ! ! D47 D(3,4,5,12) -66.7336 -DE/DX = 0.0 ! ! D48 D(3,4,5,13) 177.5858 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) -72.8015 -DE/DX = 0.0 ! ! D50 D(14,4,5,12) 166.9282 -DE/DX = 0.0 ! ! D51 D(14,4,5,13) 51.2476 -DE/DX = 0.0 ! ! D52 D(21,4,5,6) 169.7177 -DE/DX = 0.0 ! ! D53 D(21,4,5,12) 49.4474 -DE/DX = 0.0 ! ! D54 D(21,4,5,13) -66.2332 -DE/DX = 0.0 ! ! D55 D(3,4,14,15) 169.5175 -DE/DX = 0.0 ! ! D56 D(3,4,14,19) -66.7967 -DE/DX = 0.0 ! ! D57 D(3,4,14,20) 48.4285 -DE/DX = 0.0 ! ! D58 D(5,4,14,15) -65.5509 -DE/DX = 0.0 ! ! D59 D(5,4,14,19) 58.1348 -DE/DX = 0.0 ! ! D60 D(5,4,14,20) 173.3601 -DE/DX = 0.0 ! ! D61 D(21,4,14,15) 52.5464 -DE/DX = 0.0 ! ! D62 D(21,4,14,19) 176.2322 -DE/DX = 0.0 ! ! D63 D(21,4,14,20) -68.5426 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) -54.3393 -DE/DX = 0.0 ! ! D65 D(4,5,6,7) -178.6478 -DE/DX = 0.0 ! ! D66 D(4,5,6,11) 63.2535 -DE/DX = 0.0 ! ! D67 D(12,5,6,1) 66.0487 -DE/DX = 0.0 ! ! D68 D(12,5,6,7) -58.2598 -DE/DX = 0.0 ! ! D69 D(12,5,6,11) -176.3585 -DE/DX = 0.0 ! ! D70 D(13,5,6,1) -178.7883 -DE/DX = 0.0 ! ! D71 D(13,5,6,7) 56.9032 -DE/DX = 0.0 ! ! D72 D(13,5,6,11) -61.1954 -DE/DX = 0.0 ! ! D73 D(1,6,7,8) -62.1046 -DE/DX = 0.0 ! ! D74 D(1,6,7,9) 57.7253 -DE/DX = 0.0 ! ! D75 D(1,6,7,10) 178.0661 -DE/DX = 0.0 ! ! D76 D(5,6,7,8) 61.4423 -DE/DX = 0.0 ! ! D77 D(5,6,7,9) -178.7278 -DE/DX = 0.0 ! ! D78 D(5,6,7,10) -58.3869 -DE/DX = 0.0 ! ! D79 D(11,6,7,8) 179.9866 -DE/DX = 0.0 ! ! D80 D(11,6,7,9) -60.1836 -DE/DX = 0.0 ! ! D81 D(11,6,7,10) 60.1573 -DE/DX = 0.0 ! ! D82 D(4,14,15,16) -175.6138 -DE/DX = 0.0 ! ! D83 D(4,14,15,17) -55.9323 -DE/DX = 0.0 ! ! D84 D(4,14,15,18) 64.4334 -DE/DX = 0.0 ! ! D85 D(19,14,15,16) 59.9652 -DE/DX = 0.0 ! ! D86 D(19,14,15,17) 179.6467 -DE/DX = 0.0 ! ! D87 D(19,14,15,18) -59.9876 -DE/DX = 0.0 ! ! D88 D(20,14,15,16) -54.9061 -DE/DX = 0.0 ! ! D89 D(20,14,15,17) 64.7753 -DE/DX = 0.0 ! ! D90 D(20,14,15,18) -174.859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006667 -0.008374 -0.000841 2 6 0 -0.008881 -0.013959 1.538158 3 6 0 1.436543 0.014900 2.069624 4 6 0 2.279352 1.185354 1.516968 5 6 0 2.225442 1.173447 -0.027145 6 6 0 0.793905 1.163769 -0.596001 7 6 0 0.803484 1.118469 -2.128909 8 1 0 1.291597 0.204350 -2.491602 9 1 0 -0.215394 1.134248 -2.534779 10 1 0 1.345746 1.973659 -2.550418 11 1 0 0.294932 2.097517 -0.293851 12 1 0 2.743069 0.270276 -0.385357 13 1 0 2.783859 2.023960 -0.438960 14 6 0 1.878654 2.538301 2.146976 15 6 0 2.837890 3.692743 1.832906 16 1 0 2.544113 4.602835 2.368525 17 1 0 3.864169 3.446888 2.133726 18 1 0 2.855865 3.934618 0.764336 19 1 0 0.863237 2.820195 1.839790 20 1 0 1.834449 2.404698 3.237148 21 1 0 3.324473 1.003998 1.811492 22 1 0 1.923173 -0.932797 1.791581 23 1 0 1.429445 0.046615 3.168213 24 1 0 -0.519431 0.900795 1.876272 25 6 0 -0.785352 -1.212735 2.096391 26 1 0 -0.813034 -1.194939 3.192722 27 1 0 -1.820839 -1.220685 1.734679 28 1 0 -0.319331 -2.158843 1.791151 29 1 0 0.430044 -0.955070 -0.359344 30 1 0 -1.039655 0.015446 -0.376200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539010 0.000000 3 C 2.523930 1.540305 0.000000 4 C 2.992425 2.583565 1.544577 0.000000 5 C 2.525807 2.975282 2.522109 1.545100 0.000000 6 C 1.539172 2.566348 2.972952 2.582955 1.540450 7 C 2.540629 3.922972 4.387062 3.933838 2.538188 8 H 2.816849 4.240032 4.567460 4.243426 2.807982 9 H 2.787471 4.236725 5.018203 4.758468 3.499634 10 H 3.501117 4.743637 5.018941 4.246961 2.789464 11 H 2.147462 2.811919 3.350610 2.837081 2.156828 12 H 2.790438 3.369559 2.792697 2.161306 1.100896 13 H 3.479851 3.982650 3.484907 2.187108 1.097630 14 C 3.827937 3.232256 2.563006 1.545294 2.590346 15 C 5.015216 4.683014 3.942885 2.588201 3.190883 16 H 5.777856 5.340607 4.729187 3.531915 4.195413 17 H 5.610577 5.228066 4.204286 2.829589 3.538831 18 H 4.932217 4.939314 4.368345 2.908139 2.940737 19 H 3.485033 2.980604 2.872488 2.186847 2.837750 20 H 4.438152 3.483437 2.689345 2.154938 3.510622 21 H 3.925040 3.496026 2.146911 1.100870 2.148761 22 H 2.791346 2.154372 1.101020 2.165372 2.799178 23 H 3.479704 2.174748 1.099069 2.178458 3.480471 24 H 2.147805 1.100798 2.155929 2.836064 3.351367 25 C 2.540712 1.533492 2.538627 3.934333 4.389551 26 H 3.501001 2.186083 2.790279 4.246975 5.020870 27 H 2.788001 2.185864 3.499914 4.758990 5.020785 28 H 2.816649 2.181951 2.808166 4.244052 4.570145 29 H 1.102486 2.163067 2.802458 3.394393 2.804353 30 H 1.099330 2.174425 3.480462 3.996070 3.481905 6 7 8 9 10 6 C 0.000000 7 C 1.533607 0.000000 8 H 2.182083 1.097914 0.000000 9 H 2.185958 1.096855 1.771326 0.000000 10 H 2.186366 1.096844 1.771114 1.772572 0.000000 11 H 1.100979 2.141167 3.067170 2.492002 2.492317 12 H 2.154516 2.742517 2.558786 3.757521 3.088934 13 H 2.173593 2.756398 3.122686 3.765576 2.555182 14 C 3.254219 4.631966 5.225742 5.317446 4.761126 15 C 4.058716 5.144091 5.767260 5.911439 4.939158 16 H 4.866089 5.949581 6.673553 6.609718 5.704792 17 H 4.700060 5.741027 6.206919 6.617105 5.518520 18 H 3.712115 4.529219 5.192587 5.306492 4.136836 19 H 2.946461 4.318566 5.078100 4.810688 4.497040 20 H 4.161210 5.613541 6.160747 6.255481 5.824135 21 H 3.496474 4.679237 4.825831 5.606933 4.886908 22 H 3.372148 4.564169 4.476343 5.250098 5.256792 23 H 3.977594 5.440607 5.663691 6.034282 6.035167 24 H 2.811787 4.223620 4.779455 4.427675 4.921941 25 C 3.923111 5.080559 5.231781 5.223113 6.023912 26 H 4.743436 6.023683 6.220854 6.211808 6.905361 27 H 4.237285 5.223603 5.438699 5.133365 6.212339 28 H 4.239993 5.231478 5.149927 5.437731 6.220874 29 H 2.162841 2.751433 2.575472 3.084534 3.770513 30 H 2.174604 2.772330 3.153625 2.567214 3.775177 11 12 13 14 15 11 H 0.000000 12 H 3.056233 0.000000 13 H 2.494238 1.754977 0.000000 14 C 2.942806 3.507686 2.787653 0.000000 15 C 3.678924 4.079579 2.819420 1.533463 0.000000 16 H 4.292282 5.137559 3.819692 2.180417 1.096111 17 H 4.522543 4.206365 3.132173 2.183570 1.097355 18 H 3.324617 3.842124 2.259141 2.194615 1.095751 19 H 2.323286 3.871322 3.084717 1.097679 2.158852 20 H 3.864250 4.301615 3.815771 1.099217 2.153566 21 H 3.847906 2.387996 2.529253 2.134721 2.732504 22 H 4.022810 2.618907 3.802434 3.489528 4.715298 23 H 4.180814 3.795193 4.330823 2.730058 4.130498 24 H 2.608595 4.019506 4.187305 2.916422 4.366745 25 C 4.223510 4.561595 5.444581 4.601061 6.104181 26 H 4.921793 5.253130 6.040535 4.719730 6.250423 27 H 4.427402 5.248502 6.037853 5.290200 6.771645 28 H 4.779242 4.473935 5.665600 5.198164 6.649124 29 H 3.056277 2.617677 3.797552 4.536932 5.675020 30 H 2.474454 3.791309 4.319412 4.609527 5.782562 16 17 18 19 20 16 H 0.000000 17 H 1.770280 0.000000 18 H 1.765539 1.769121 0.000000 19 H 2.506534 3.079730 2.523709 0.000000 20 H 2.467779 2.534455 3.082003 1.751713 0.000000 21 H 3.724363 2.522463 3.147168 3.058931 2.492916 22 H 5.600147 4.802725 5.061311 3.900094 3.638187 23 H 4.758270 4.308120 4.788514 3.126987 2.393604 24 H 4.830396 5.075906 4.672591 2.365840 3.107163 25 C 6.706732 6.582669 6.444228 4.364427 4.609828 26 H 6.750106 6.674148 6.757976 4.556491 4.468616 27 H 7.305338 7.366464 7.027821 4.852219 5.363017 28 H 7.365661 7.003088 6.947408 5.117778 5.249341 29 H 6.542237 6.114397 5.572819 4.390498 5.118120 30 H 6.435919 6.490147 5.642322 4.049472 5.198585 21 22 23 24 25 21 H 0.000000 22 H 2.390651 0.000000 23 H 2.519604 1.760151 0.000000 24 H 3.845835 3.055412 2.489348 0.000000 25 C 4.678220 2.739961 2.764072 2.141536 0.000000 26 H 4.884883 3.085246 2.563351 2.492257 1.096825 27 H 5.606189 3.755495 3.771659 2.492867 1.096873 28 H 4.825068 2.555780 3.133458 3.067355 1.097937 29 H 4.114389 2.618475 3.800768 3.056749 2.752129 30 H 4.980848 3.791673 4.319756 2.475501 2.772509 26 27 28 29 30 26 H 0.000000 27 H 1.772632 0.000000 28 H 1.771229 1.771399 0.000000 29 H 3.770936 3.085767 2.575900 0.000000 30 H 3.775394 2.567894 3.153381 1.761306 0.000000 Stoichiometry C10H20 Framework group C1[X(C10H20)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598096 0.633220 -0.215930 2 6 0 1.381092 -0.885333 -0.340263 3 6 0 0.378106 -1.365673 0.725492 4 6 0 -0.966498 -0.605943 0.701644 5 6 0 -0.700242 0.913270 0.793484 6 6 0 0.284762 1.434000 -0.270280 7 6 0 0.535297 2.938398 -0.109124 8 1 0 0.983435 3.159236 0.868536 9 1 0 1.219124 3.313719 -0.880230 10 1 0 -0.398584 3.508974 -0.182441 11 1 0 -0.162875 1.275789 -1.263631 12 1 0 -0.279605 1.132282 1.786999 13 1 0 -1.642042 1.473955 0.734873 14 6 0 -1.844465 -1.016022 -0.502077 15 6 0 -3.284124 -0.491043 -0.444737 16 1 0 -3.875731 -0.877818 -1.282511 17 1 0 -3.780963 -0.800325 0.483532 18 1 0 -3.326222 0.602822 -0.493289 19 1 0 -1.381131 -0.694257 -1.443718 20 1 0 -1.872108 -2.114131 -0.542942 21 1 0 -1.523666 -0.897927 1.605095 22 1 0 0.840670 -1.233855 1.715897 23 1 0 0.199276 -2.443958 0.610278 24 1 0 0.950056 -1.082436 -1.333800 25 6 0 2.705119 -1.653419 -0.247564 26 1 0 2.550161 -2.732318 -0.370006 27 1 0 3.411138 -1.325982 -1.020515 28 1 0 3.183288 -1.495079 0.728012 29 1 0 2.102754 0.843196 0.741518 30 1 0 2.280168 0.979394 -1.005530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4565425 1.0528389 0.6978267 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17973 -10.17947 -10.17903 -10.17445 -10.17045 Alpha occ. eigenvalues -- -10.17036 -10.17028 -10.17010 -10.16820 -10.16796 Alpha occ. eigenvalues -- -0.83366 -0.77538 -0.76627 -0.71726 -0.67063 Alpha occ. eigenvalues -- -0.66556 -0.62076 -0.57611 -0.56510 -0.52551 Alpha occ. eigenvalues -- -0.46447 -0.45613 -0.44462 -0.43443 -0.42124 Alpha occ. eigenvalues -- -0.40629 -0.39289 -0.38589 -0.37546 -0.37413 Alpha occ. eigenvalues -- -0.36216 -0.35478 -0.35116 -0.33735 -0.32258 Alpha occ. eigenvalues -- -0.31788 -0.31514 -0.29706 -0.28513 -0.28318 Alpha virt. eigenvalues -- 0.07875 0.09681 0.10488 0.11299 0.13232 Alpha virt. eigenvalues -- 0.14367 0.14705 0.15458 0.16084 0.16483 Alpha virt. eigenvalues -- 0.17050 0.17853 0.17939 0.18691 0.19497 Alpha virt. eigenvalues -- 0.19838 0.20174 0.21104 0.21712 0.22880 Alpha virt. eigenvalues -- 0.23426 0.24346 0.24876 0.26039 0.28190 Alpha virt. eigenvalues -- 0.28467 0.29208 0.29833 0.29942 0.30965 Alpha virt. eigenvalues -- 0.49687 0.50375 0.51321 0.51774 0.53239 Alpha virt. eigenvalues -- 0.53995 0.54923 0.57784 0.60000 0.61811 Alpha virt. eigenvalues -- 0.62388 0.63571 0.65004 0.67320 0.68361 Alpha virt. eigenvalues -- 0.70069 0.70544 0.71906 0.73262 0.76587 Alpha virt. eigenvalues -- 0.78158 0.78858 0.80276 0.81863 0.83387 Alpha virt. eigenvalues -- 0.85116 0.87029 0.87394 0.88462 0.89321 Alpha virt. eigenvalues -- 0.90092 0.91004 0.91956 0.92207 0.92858 Alpha virt. eigenvalues -- 0.93658 0.94107 0.94632 0.96360 0.96571 Alpha virt. eigenvalues -- 0.97119 0.98073 0.98525 0.99525 1.01275 Alpha virt. eigenvalues -- 1.02239 1.05449 1.09263 1.12176 1.17400 Alpha virt. eigenvalues -- 1.20050 1.25878 1.34600 1.38304 1.39035 Alpha virt. eigenvalues -- 1.43497 1.46357 1.48993 1.52372 1.57991 Alpha virt. eigenvalues -- 1.61742 1.65321 1.71645 1.72909 1.76078 Alpha virt. eigenvalues -- 1.76381 1.78590 1.80373 1.84811 1.85656 Alpha virt. eigenvalues -- 1.88885 1.90693 1.91319 1.92199 1.95112 Alpha virt. eigenvalues -- 1.97240 2.00100 2.00257 2.00506 2.03329 Alpha virt. eigenvalues -- 2.05885 2.06889 2.10131 2.13684 2.15594 Alpha virt. eigenvalues -- 2.17392 2.21616 2.22626 2.23238 2.24428 Alpha virt. eigenvalues -- 2.24748 2.27817 2.32356 2.35551 2.37008 Alpha virt. eigenvalues -- 2.40839 2.42607 2.47749 2.47988 2.50192 Alpha virt. eigenvalues -- 2.54865 2.56647 2.60949 2.65561 2.71842 Alpha virt. eigenvalues -- 2.73801 2.77641 2.82495 2.83353 2.86398 Alpha virt. eigenvalues -- 4.12656 4.18762 4.23149 4.31133 4.34191 Alpha virt. eigenvalues -- 4.35859 4.47008 4.63636 4.64611 4.66416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060033 0.386405 -0.046108 -0.010147 -0.045521 0.386472 2 C 0.386405 4.874298 0.387963 -0.031705 -0.016268 -0.027956 3 C -0.046108 0.387963 5.074715 0.375055 -0.043587 -0.016056 4 C -0.010147 -0.031705 0.375055 4.905240 0.373122 -0.032001 5 C -0.045521 -0.016268 -0.043587 0.373122 5.080669 0.387328 6 C 0.386472 -0.027956 -0.016056 -0.032001 0.387328 4.874207 7 C -0.045543 0.003826 0.000312 0.004120 -0.046356 0.371797 8 H -0.006427 0.000034 -0.000007 0.000018 -0.006338 -0.033181 9 H -0.003510 0.000016 -0.000003 -0.000145 0.004826 -0.029028 10 H 0.004729 -0.000139 0.000002 0.000025 -0.003619 -0.028326 11 H -0.048337 -0.004208 -0.000648 -0.004635 -0.049205 0.375419 12 H -0.007119 -0.000600 -0.003532 -0.034142 0.361089 -0.041878 13 H 0.005414 0.000177 0.005037 -0.034037 0.361967 -0.035422 14 C -0.001350 -0.006193 -0.043837 0.386407 -0.045909 -0.006117 15 C 0.000019 0.000129 0.004040 -0.039133 -0.003762 -0.000346 16 H 0.000001 0.000001 -0.000130 0.003937 0.000106 -0.000008 17 H -0.000001 0.000003 0.000048 -0.004507 -0.000484 0.000045 18 H -0.000002 -0.000008 0.000036 -0.004875 0.001644 0.000241 19 H -0.000064 0.002051 -0.003622 -0.037339 -0.008193 0.003059 20 H 0.000040 -0.000490 -0.004899 -0.037836 0.005340 0.000077 21 H 0.000151 0.004914 -0.039722 0.367306 -0.042198 0.004999 22 H -0.007033 -0.041540 0.359640 -0.034065 -0.003174 -0.000633 23 H 0.005466 -0.035111 0.360026 -0.034106 0.005281 0.000179 24 H -0.048161 0.375902 -0.049379 -0.004945 -0.000605 -0.004220 25 C -0.045561 0.371324 -0.046095 0.004206 0.000295 0.003875 26 H 0.004732 -0.028347 -0.003589 0.000020 0.000002 -0.000140 27 H -0.003541 -0.028934 0.004801 -0.000145 -0.000002 0.000010 28 H -0.006409 -0.033246 -0.006306 0.000004 -0.000006 0.000033 29 H 0.360756 -0.040788 -0.006374 -0.000574 -0.006433 -0.040914 30 H 0.360249 -0.033284 0.005389 0.000033 0.005378 -0.033309 7 8 9 10 11 12 1 C -0.045543 -0.006427 -0.003510 0.004729 -0.048337 -0.007119 2 C 0.003826 0.000034 0.000016 -0.000139 -0.004208 -0.000600 3 C 0.000312 -0.000007 -0.000003 0.000002 -0.000648 -0.003532 4 C 0.004120 0.000018 -0.000145 0.000025 -0.004635 -0.034142 5 C -0.046356 -0.006338 0.004826 -0.003619 -0.049205 0.361089 6 C 0.371797 -0.033181 -0.029028 -0.028326 0.375419 -0.041878 7 C 5.114272 0.371700 0.367457 0.366951 -0.045303 -0.005443 8 H 0.371700 0.583803 -0.031823 -0.031784 0.005796 0.005669 9 H 0.367457 -0.031823 0.583645 -0.030672 -0.003167 -0.000036 10 H 0.366951 -0.031784 -0.030672 0.583776 -0.003290 -0.000268 11 H -0.045303 0.005796 -0.003167 -0.003290 0.643660 0.006656 12 H -0.005443 0.005669 -0.000036 -0.000268 0.006656 0.626643 13 H -0.003668 -0.000317 -0.000067 0.004703 -0.004531 -0.037550 14 C 0.000106 0.000002 0.000000 -0.000006 0.002526 0.005690 15 C -0.000008 -0.000000 0.000000 -0.000002 0.000203 0.000018 16 H 0.000000 -0.000000 0.000000 0.000000 -0.000017 0.000001 17 H 0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000051 18 H -0.000028 0.000001 -0.000000 0.000001 0.000190 -0.000100 19 H -0.000139 0.000000 0.000009 0.000001 0.003299 -0.000020 20 H 0.000001 0.000000 -0.000000 -0.000000 -0.000086 -0.000166 21 H -0.000148 -0.000005 0.000003 -0.000001 -0.000071 -0.006126 22 H -0.000049 -0.000002 0.000000 0.000000 0.000126 0.004132 23 H 0.000007 -0.000000 -0.000000 -0.000000 -0.000022 -0.000080 24 H -0.000004 0.000004 -0.000005 0.000003 0.004068 0.000121 25 C -0.000124 -0.000001 -0.000002 0.000002 -0.000012 -0.000052 26 H 0.000002 0.000000 0.000000 -0.000000 0.000003 0.000000 27 H -0.000002 0.000000 -0.000000 0.000000 -0.000003 0.000000 28 H -0.000001 -0.000001 0.000000 0.000000 0.000004 -0.000002 29 H -0.005294 0.005494 -0.000274 -0.000022 0.006619 0.005547 30 H -0.003794 -0.000288 0.004574 -0.000067 -0.004797 -0.000046 13 14 15 16 17 18 1 C 0.005414 -0.001350 0.000019 0.000001 -0.000001 -0.000002 2 C 0.000177 -0.006193 0.000129 0.000001 0.000003 -0.000008 3 C 0.005037 -0.043837 0.004040 -0.000130 0.000048 0.000036 4 C -0.034037 0.386407 -0.039133 0.003937 -0.004507 -0.004875 5 C 0.361967 -0.045909 -0.003762 0.000106 -0.000484 0.001644 6 C -0.035422 -0.006117 -0.000346 -0.000008 0.000045 0.000241 7 C -0.003668 0.000106 -0.000008 0.000000 0.000000 -0.000028 8 H -0.000317 0.000002 -0.000000 -0.000000 -0.000000 0.000001 9 H -0.000067 0.000000 0.000000 0.000000 0.000000 -0.000000 10 H 0.004703 -0.000006 -0.000002 0.000000 -0.000000 0.000001 11 H -0.004531 0.002526 0.000203 -0.000017 -0.000007 0.000190 12 H -0.037550 0.005690 0.000018 0.000001 -0.000051 -0.000100 13 H 0.613242 -0.007327 0.002437 -0.000129 0.000328 0.004077 14 C -0.007327 5.005011 0.369404 -0.027730 -0.035952 -0.033301 15 C 0.002437 0.369404 5.075396 0.371230 0.376482 0.376966 16 H -0.000129 -0.027730 0.371230 0.579927 -0.031284 -0.031267 17 H 0.000328 -0.035952 0.376482 -0.031284 0.580088 -0.033043 18 H 0.004077 -0.033301 0.376966 -0.031267 -0.033043 0.573776 19 H -0.000007 0.370992 -0.039135 -0.002109 0.005284 -0.004742 20 H 0.000021 0.371234 -0.039222 -0.003674 -0.004039 0.005164 21 H -0.001851 -0.050393 -0.005998 0.000006 0.006361 -0.000217 22 H -0.000094 0.005479 -0.000154 0.000002 -0.000009 0.000003 23 H -0.000171 -0.007068 0.000061 -0.000007 0.000001 0.000002 24 H -0.000021 0.003361 -0.000090 0.000005 0.000000 0.000008 25 C 0.000007 0.000065 -0.000001 -0.000000 0.000000 -0.000000 26 H -0.000000 -0.000010 -0.000000 -0.000000 0.000000 -0.000000 27 H -0.000000 0.000001 -0.000000 0.000000 0.000000 0.000000 28 H -0.000000 0.000004 0.000000 0.000000 -0.000000 0.000000 29 H -0.000059 0.000091 0.000000 0.000000 -0.000000 0.000000 30 H -0.000175 -0.000019 0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000064 0.000040 0.000151 -0.007033 0.005466 -0.048161 2 C 0.002051 -0.000490 0.004914 -0.041540 -0.035111 0.375902 3 C -0.003622 -0.004899 -0.039722 0.359640 0.360026 -0.049379 4 C -0.037339 -0.037836 0.367306 -0.034065 -0.034106 -0.004945 5 C -0.008193 0.005340 -0.042198 -0.003174 0.005281 -0.000605 6 C 0.003059 0.000077 0.004999 -0.000633 0.000179 -0.004220 7 C -0.000139 0.000001 -0.000148 -0.000049 0.000007 -0.000004 8 H 0.000000 0.000000 -0.000005 -0.000002 -0.000000 0.000004 9 H 0.000009 -0.000000 0.000003 0.000000 -0.000000 -0.000005 10 H 0.000001 -0.000000 -0.000001 0.000000 -0.000000 0.000003 11 H 0.003299 -0.000086 -0.000071 0.000126 -0.000022 0.004068 12 H -0.000020 -0.000166 -0.006126 0.004132 -0.000080 0.000121 13 H -0.000007 0.000021 -0.001851 -0.000094 -0.000171 -0.000021 14 C 0.370992 0.371234 -0.050393 0.005479 -0.007068 0.003361 15 C -0.039135 -0.039222 -0.005998 -0.000154 0.000061 -0.000090 16 H -0.002109 -0.003674 0.000006 0.000002 -0.000007 0.000005 17 H 0.005284 -0.004039 0.006361 -0.000009 0.000001 0.000000 18 H -0.004742 0.005164 -0.000217 0.000003 0.000002 0.000008 19 H 0.607464 -0.039228 0.006464 -0.000104 -0.000196 0.002377 20 H -0.039228 0.616546 -0.003542 0.000067 0.006546 0.000466 21 H 0.006464 -0.003542 0.655999 -0.006143 -0.001950 -0.000060 22 H -0.000104 0.000067 -0.006143 0.628174 -0.037246 0.006677 23 H -0.000196 0.006546 -0.001950 -0.037246 0.620330 -0.004480 24 H 0.002377 0.000466 -0.000060 0.006677 -0.004480 0.642662 25 C -0.000081 -0.000039 -0.000144 -0.005674 -0.003947 -0.045333 26 H 0.000002 0.000003 -0.000001 -0.000254 0.004616 -0.003263 27 H 0.000005 0.000000 0.000003 -0.000028 -0.000061 -0.003105 28 H -0.000000 0.000001 -0.000005 0.005710 -0.000289 0.005782 29 H -0.000009 0.000002 -0.000088 0.005517 -0.000052 0.006593 30 H 0.000022 -0.000001 0.000015 -0.000047 -0.000177 -0.004786 25 26 27 28 29 30 1 C -0.045561 0.004732 -0.003541 -0.006409 0.360756 0.360249 2 C 0.371324 -0.028347 -0.028934 -0.033246 -0.040788 -0.033284 3 C -0.046095 -0.003589 0.004801 -0.006306 -0.006374 0.005389 4 C 0.004206 0.000020 -0.000145 0.000004 -0.000574 0.000033 5 C 0.000295 0.000002 -0.000002 -0.000006 -0.006433 0.005378 6 C 0.003875 -0.000140 0.000010 0.000033 -0.040914 -0.033309 7 C -0.000124 0.000002 -0.000002 -0.000001 -0.005294 -0.003794 8 H -0.000001 0.000000 0.000000 -0.000001 0.005494 -0.000288 9 H -0.000002 0.000000 -0.000000 0.000000 -0.000274 0.004574 10 H 0.000002 -0.000000 0.000000 0.000000 -0.000022 -0.000067 11 H -0.000012 0.000003 -0.000003 0.000004 0.006619 -0.004797 12 H -0.000052 0.000000 0.000000 -0.000002 0.005547 -0.000046 13 H 0.000007 -0.000000 -0.000000 -0.000000 -0.000059 -0.000175 14 C 0.000065 -0.000010 0.000001 0.000004 0.000091 -0.000019 15 C -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000081 0.000002 0.000005 -0.000000 -0.000009 0.000022 20 H -0.000039 0.000003 0.000000 0.000001 0.000002 -0.000001 21 H -0.000144 -0.000001 0.000003 -0.000005 -0.000088 0.000015 22 H -0.005674 -0.000254 -0.000028 0.005710 0.005517 -0.000047 23 H -0.003947 0.004616 -0.000061 -0.000289 -0.000052 -0.000177 24 H -0.045333 -0.003263 -0.003105 0.005782 0.006593 -0.004786 25 C 5.114991 0.367071 0.367306 0.371614 -0.005321 -0.003812 26 H 0.367071 0.583346 -0.030672 -0.031773 -0.000023 -0.000067 27 H 0.367306 -0.030672 0.583760 -0.031789 -0.000263 0.004594 28 H 0.371614 -0.031773 -0.031789 0.584020 0.005492 -0.000292 29 H -0.005321 -0.000023 -0.000263 0.005492 0.630980 -0.038784 30 H -0.003812 -0.000067 0.004594 -0.000292 -0.038784 0.621210 Mulliken charges: 1 1 C -0.249634 2 C -0.078226 3 C -0.263171 4 C -0.075157 5 C -0.265385 6 C -0.078204 7 C -0.444645 8 H 0.137653 9 H 0.138202 10 H 0.138003 11 H 0.119770 12 H 0.121644 13 H 0.128016 14 C -0.255163 15 C -0.448536 16 H 0.141140 17 H 0.140737 18 H 0.145473 19 H 0.133958 20 H 0.127716 21 H 0.112443 22 H 0.120724 23 H 0.122450 24 H 0.120427 25 C -0.444558 26 H 0.138342 27 H 0.138066 28 H 0.137457 29 H 0.118179 30 H 0.122282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009173 2 C 0.042201 3 C -0.019997 4 C 0.037286 5 C -0.015724 6 C 0.041565 7 C -0.030788 14 C 0.006511 15 C -0.021187 25 C -0.030694 Electronic spatial extent (au): = 1858.1939 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0947 Y= -0.0566 Z= -0.0922 Tot= 0.1437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.3396 YY= -67.0841 ZZ= -65.9360 XY= 0.3009 XZ= 0.0127 YZ= -0.0775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5530 YY= -0.2975 ZZ= 0.8505 XY= 0.3009 XZ= 0.0127 YZ= -0.0775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7467 YYY= -4.0163 ZZZ= -0.2108 XYY= -2.5583 XXY= 1.4357 XXZ= -0.3915 XZZ= 0.9220 YZZ= 0.4330 YYZ= -0.9299 XYZ= 0.1304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1390.8312 YYYY= -980.1005 ZZZZ= -244.5326 XXXY= 7.9013 XXXZ= -2.3215 YYYX= -2.3799 YYYZ= 0.0085 ZZZX= 1.0396 ZZZY= 0.1018 XXYY= -391.0529 XXZZ= -261.8472 YYZZ= -203.9327 XXYZ= -1.2929 YYXZ= -0.5055 ZZXY= 3.9573 N-N= 5.838209495768D+02 E-N=-2.075432102969D+03 KE= 3.891332104556D+02 B after Tr= 0.007209 -0.004311 -0.000731 Rot= 0.999999 0.000290 0.000979 -0.000208 Ang= 0.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 H,5,B11,6,A10,1,D9,0 H,5,B12,6,A11,1,D10,0 C,4,B13,3,A12,2,D11,0 C,14,B14,4,A13,3,D12,0 H,15,B15,14,A14,4,D13,0 H,15,B16,14,A15,4,D14,0 H,15,B17,14,A16,4,D15,0 H,14,B18,4,A17,3,D16,0 H,14,B19,4,A18,3,D17,0 H,4,B20,3,A19,2,D18,0 H,3,B21,2,A20,1,D19,0 H,3,B22,2,A21,1,D20,0 H,2,B23,1,A22,6,D21,0 C,2,B24,1,A23,6,D22,0 H,25,B25,2,A24,1,D23,0 H,25,B26,2,A25,1,D24,0 H,25,B27,2,A26,1,D25,0 H,1,B28,2,A27,3,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.53901005 B2=1.54030544 B3=1.54457688 B4=1.54510022 B5=1.5391721 B6=1.53360703 B7=1.09791423 B8=1.09685473 B9=1.09684394 B10=1.10097891 B11=1.10089589 B12=1.09763047 B13=1.54529444 B14=1.53346332 B15=1.09611084 B16=1.09735488 B17=1.09575073 B18=1.0976789 B19=1.09921704 B20=1.1008697 B21=1.10101979 B22=1.0990694 B23=1.10079838 B24=1.53349168 B25=1.09682544 B26=1.09687322 B27=1.09793717 B28=1.10248577 B29=1.09932991 A1=110.09752059 A2=113.75242975 A3=109.43259157 A4=112.96601082 A5=111.54635834 A6=110.95082966 A7=111.32360889 A8=111.35681008 A9=107.6992848 A10=108.15764513 A11=109.82193947 A12=112.09202763 A13=114.42004482 A14=110.93664556 A15=111.11291008 A16=112.09672823 A17=110.52518654 A18=107.95996202 A19=107.30520151 A20=108.14934005 A21=109.83840847 A22=107.7462962 A23=111.56706518 A24=111.34351836 A25=111.32308745 A26=110.94708108 A27=108.82196505 A28=109.88711509 D1=54.45156253 D2=-53.64125922 D3=-54.4267873 D4=178.60249928 D5=-62.10461843 D6=57.72525123 D7=178.06610944 D8=-63.55471972 D9=66.04866118 D10=-178.78831967 D11=73.72049637 D12=169.51750233 D13=-175.61377006 D14=-55.93230924 D15=64.43335706 D16=-66.79670479 D17=48.42851498 D18=-169.88935543 D19=-66.41316783 D20=178.01493074 D21=63.46525875 D22=-178.59539138 D23=-178.10689125 D24=-57.76871983 D25=62.06273675 D26=66.51097209 D27=-177.53567169 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C10H20\BESSELMAN\11-Oct-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H20 B Isomer 2\\0 ,1\C,-0.0066668603,-0.008373689,-0.0008405775\C,-0.0088808726,-0.01395 90355,1.5381577486\C,1.4365434345,0.014899661,2.0696242143\C,2.2793515 888,1.1853541238,1.5169683472\C,2.2254417688,1.1734474242,-0.027145201 5\C,0.7939054423,1.1637689573,-0.5960013519\C,0.8034837918,1.118469497 7,-2.1289092861\H,1.2915973624,0.2043499789,-2.4916024068\H,-0.2153936 843,1.1342476202,-2.5347787769\H,1.3457458113,1.9736588697,-2.55041809 12\H,0.2949315916,2.0975167555,-0.2938512166\H,2.7430689851,0.27027614 09,-0.3853566796\H,2.7838586546,2.0239602621,-0.4389596593\C,1.8786537 181,2.5383013575,2.1469762041\C,2.837889608,3.6927433568,1.8329062511\ H,2.5441133283,4.602835178,2.3685249061\H,3.8641693012,3.4468876293,2. 133726286\H,2.8558646666,3.9346178196,0.7643355633\H,0.8632367982,2.82 01951481,1.839790035\H,1.8344490335,2.4046983121,3.2371478774\H,3.3244 73319,1.0039975605,1.8114924596\H,1.9231729497,-0.9327966352,1.7915810 272\H,1.429444874,0.0466148945,3.1682129933\H,-0.5194311205,0.90079462 23,1.8762720092\C,-0.7853523262,-1.2127354203,2.0963906593\H,-0.813033 5994,-1.1949394394,3.1927223162\H,-1.8208389883,-1.2206851845,1.734679 4052\H,-0.3193308508,-2.1588426827,1.7911513175\H,0.4300437943,-0.9550 699553,-0.3593442117\H,-1.0396548476,0.0154458947,-0.3761999941\\Versi on=ES64L-G16RevC.01\State=1-A\HF=-393.1344381\RMSD=9.010e-09\RMSF=1.08 7e-05\Dipole=-0.005577,0.047411,0.030305\Quadrupole=0.2044392,-0.03974 09,-0.1646982,-0.5401497,0.1092055,0.1530796\PG=C01 [X(C10H20)]\\@ The archive entry for this job was punched. YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 32 minutes 6.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 11 17:38:13 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/530565/Gau-10797.chk" ----------------- C10H20 B Isomer 2 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0066668603,-0.008373689,-0.0008405775 C,0,-0.0088808726,-0.0139590355,1.5381577486 C,0,1.4365434345,0.014899661,2.0696242143 C,0,2.2793515888,1.1853541238,1.5169683472 C,0,2.2254417688,1.1734474242,-0.0271452015 C,0,0.7939054423,1.1637689573,-0.5960013519 C,0,0.8034837918,1.1184694977,-2.1289092861 H,0,1.2915973624,0.2043499789,-2.4916024068 H,0,-0.2153936843,1.1342476202,-2.5347787769 H,0,1.3457458113,1.9736588697,-2.5504180912 H,0,0.2949315916,2.0975167555,-0.2938512166 H,0,2.7430689851,0.2702761409,-0.3853566796 H,0,2.7838586546,2.0239602621,-0.4389596593 C,0,1.8786537181,2.5383013575,2.1469762041 C,0,2.837889608,3.6927433568,1.8329062511 H,0,2.5441133283,4.602835178,2.3685249061 H,0,3.8641693012,3.4468876293,2.133726286 H,0,2.8558646666,3.9346178196,0.7643355633 H,0,0.8632367982,2.8201951481,1.839790035 H,0,1.8344490335,2.4046983121,3.2371478774 H,0,3.324473319,1.0039975605,1.8114924596 H,0,1.9231729497,-0.9327966352,1.7915810272 H,0,1.429444874,0.0466148945,3.1682129933 H,0,-0.5194311205,0.9007946223,1.8762720092 C,0,-0.7853523262,-1.2127354203,2.0963906593 H,0,-0.8130335994,-1.1949394394,3.1927223162 H,0,-1.8208389883,-1.2206851845,1.7346794052 H,0,-0.3193308508,-2.1588426827,1.7911513175 H,0,0.4300437943,-0.9550699553,-0.3593442117 H,0,-1.0396548476,0.0154458947,-0.3761999941 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.539 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5392 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.1025 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.0993 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5403 calculate D2E/DX2 analytically ! ! R6 R(2,24) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(2,25) 1.5335 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5446 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.101 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.0991 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5451 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.5453 calculate D2E/DX2 analytically ! ! R13 R(4,21) 1.1009 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5405 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.1009 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.0976 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5336 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.101 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.0979 calculate D2E/DX2 analytically ! ! R20 R(7,9) 1.0969 calculate D2E/DX2 analytically ! ! R21 R(7,10) 1.0968 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5335 calculate D2E/DX2 analytically ! ! R23 R(14,19) 1.0977 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0992 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.0961 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.0974 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.0958 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.0968 calculate D2E/DX2 analytically ! ! R29 R(25,27) 1.0969 calculate D2E/DX2 analytically ! ! R30 R(25,28) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.966 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 108.822 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 109.8871 calculate D2E/DX2 analytically ! ! A4 A(6,1,29) 108.7936 calculate D2E/DX2 analytically ! ! A5 A(6,1,30) 109.8899 calculate D2E/DX2 analytically ! ! A6 A(29,1,30) 106.2474 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.0975 calculate D2E/DX2 analytically ! ! A8 A(1,2,24) 107.7463 calculate D2E/DX2 analytically ! ! A9 A(1,2,25) 111.5671 calculate D2E/DX2 analytically ! ! A10 A(3,2,24) 108.2812 calculate D2E/DX2 analytically ! ! A11 A(3,2,25) 111.358 calculate D2E/DX2 analytically ! ! A12 A(24,2,25) 107.6353 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.7524 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 108.1493 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 109.8384 calculate D2E/DX2 analytically ! ! A16 A(4,3,22) 108.7071 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 109.8345 calculate D2E/DX2 analytically ! ! A18 A(22,3,23) 106.267 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.4326 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 112.092 calculate D2E/DX2 analytically ! ! A21 A(3,4,21) 107.3052 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 113.8995 calculate D2E/DX2 analytically ! ! A23 A(5,4,21) 107.4108 calculate D2E/DX2 analytically ! ! A24 A(14,4,21) 106.3397 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 113.673 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 108.3663 calculate D2E/DX2 analytically ! ! A27 A(4,5,13) 110.5622 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 108.1576 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 109.8219 calculate D2E/DX2 analytically ! ! A30 A(12,5,13) 105.9268 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 110.2032 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 111.5464 calculate D2E/DX2 analytically ! ! A33 A(1,6,11) 107.6993 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 111.3148 calculate D2E/DX2 analytically ! ! A35 A(5,6,11) 108.3302 calculate D2E/DX2 analytically ! ! A36 A(7,6,11) 107.5895 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 110.9508 calculate D2E/DX2 analytically ! ! A38 A(6,7,9) 111.3236 calculate D2E/DX2 analytically ! ! A39 A(6,7,10) 111.3568 calculate D2E/DX2 analytically ! ! A40 A(8,7,9) 107.6207 calculate D2E/DX2 analytically ! ! A41 A(8,7,10) 107.6028 calculate D2E/DX2 analytically ! ! A42 A(9,7,10) 107.8076 calculate D2E/DX2 analytically ! ! A43 A(4,14,15) 114.42 calculate D2E/DX2 analytically ! ! A44 A(4,14,19) 110.5252 calculate D2E/DX2 analytically ! ! A45 A(4,14,20) 107.96 calculate D2E/DX2 analytically ! ! A46 A(15,14,19) 109.1478 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 108.6498 calculate D2E/DX2 analytically ! ! A48 A(19,14,20) 105.7571 calculate D2E/DX2 analytically ! ! A49 A(14,15,16) 110.9366 calculate D2E/DX2 analytically ! ! A50 A(14,15,17) 111.1129 calculate D2E/DX2 analytically ! ! A51 A(14,15,18) 112.0967 calculate D2E/DX2 analytically ! ! A52 A(16,15,17) 107.6213 calculate D2E/DX2 analytically ! ! A53 A(16,15,18) 107.3166 calculate D2E/DX2 analytically ! ! A54 A(17,15,18) 107.5444 calculate D2E/DX2 analytically ! ! A55 A(2,25,26) 111.3435 calculate D2E/DX2 analytically ! ! A56 A(2,25,27) 111.3231 calculate D2E/DX2 analytically ! ! A57 A(2,25,28) 110.9471 calculate D2E/DX2 analytically ! ! A58 A(26,25,27) 107.8129 calculate D2E/DX2 analytically ! ! A59 A(26,25,28) 107.6126 calculate D2E/DX2 analytically ! ! A60 A(27,25,28) 107.6242 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.4268 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,24) 63.4653 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,25) -178.5954 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,3) 66.511 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,24) -175.597 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,25) -57.6576 calculate D2E/DX2 analytically ! ! D7 D(30,1,2,3) -177.5357 calculate D2E/DX2 analytically ! ! D8 D(30,1,2,24) -59.6436 calculate D2E/DX2 analytically ! ! D9 D(30,1,2,25) 58.2957 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.4275 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 178.6025 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -63.5547 calculate D2E/DX2 analytically ! ! D13 D(29,1,6,5) -66.5263 calculate D2E/DX2 analytically ! ! D14 D(29,1,6,7) 57.6486 calculate D2E/DX2 analytically ! ! D15 D(29,1,6,11) 175.4914 calculate D2E/DX2 analytically ! ! D16 D(30,1,6,5) 177.5349 calculate D2E/DX2 analytically ! ! D17 D(30,1,6,7) -58.2902 calculate D2E/DX2 analytically ! ! D18 D(30,1,6,11) 59.5526 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.4516 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,22) -66.4132 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,23) 178.0149 calculate D2E/DX2 analytically ! ! D22 D(24,2,3,4) -63.1095 calculate D2E/DX2 analytically ! ! D23 D(24,2,3,22) 176.0257 calculate D2E/DX2 analytically ! ! D24 D(24,2,3,23) 60.4538 calculate D2E/DX2 analytically ! ! D25 D(25,2,3,4) 178.741 calculate D2E/DX2 analytically ! ! D26 D(25,2,3,22) 57.8762 calculate D2E/DX2 analytically ! ! D27 D(25,2,3,23) -57.6957 calculate D2E/DX2 analytically ! ! D28 D(1,2,25,26) -178.1069 calculate D2E/DX2 analytically ! ! D29 D(1,2,25,27) -57.7687 calculate D2E/DX2 analytically ! ! D30 D(1,2,25,28) 62.0627 calculate D2E/DX2 analytically ! ! D31 D(3,2,25,26) 58.4367 calculate D2E/DX2 analytically ! ! D32 D(3,2,25,27) 178.7749 calculate D2E/DX2 analytically ! ! D33 D(3,2,25,28) -61.3937 calculate D2E/DX2 analytically ! ! D34 D(24,2,25,26) -60.1009 calculate D2E/DX2 analytically ! ! D35 D(24,2,25,27) 60.2373 calculate D2E/DX2 analytically ! ! D36 D(24,2,25,28) -179.9312 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -53.6413 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,14) 73.7205 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,21) -169.8894 calculate D2E/DX2 analytically ! ! D40 D(22,3,4,5) 66.9106 calculate D2E/DX2 analytically ! ! D41 D(22,3,4,14) -165.7277 calculate D2E/DX2 analytically ! ! D42 D(22,3,4,21) -49.3375 calculate D2E/DX2 analytically ! ! D43 D(23,3,4,5) -177.2067 calculate D2E/DX2 analytically ! ! D44 D(23,3,4,14) -49.845 calculate D2E/DX2 analytically ! ! D45 D(23,3,4,21) 66.5452 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 53.5367 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,12) -66.7336 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,13) 177.5858 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) -72.8015 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,12) 166.9282 calculate D2E/DX2 analytically ! ! D51 D(14,4,5,13) 51.2476 calculate D2E/DX2 analytically ! ! D52 D(21,4,5,6) 169.7177 calculate D2E/DX2 analytically ! ! D53 D(21,4,5,12) 49.4474 calculate D2E/DX2 analytically ! ! D54 D(21,4,5,13) -66.2332 calculate D2E/DX2 analytically ! ! D55 D(3,4,14,15) 169.5175 calculate D2E/DX2 analytically ! ! D56 D(3,4,14,19) -66.7967 calculate D2E/DX2 analytically ! ! D57 D(3,4,14,20) 48.4285 calculate D2E/DX2 analytically ! ! D58 D(5,4,14,15) -65.5509 calculate D2E/DX2 analytically ! ! D59 D(5,4,14,19) 58.1348 calculate D2E/DX2 analytically ! ! D60 D(5,4,14,20) 173.3601 calculate D2E/DX2 analytically ! ! D61 D(21,4,14,15) 52.5464 calculate D2E/DX2 analytically ! ! D62 D(21,4,14,19) 176.2322 calculate D2E/DX2 analytically ! ! D63 D(21,4,14,20) -68.5426 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,1) -54.3393 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,7) -178.6478 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,11) 63.2535 calculate D2E/DX2 analytically ! ! D67 D(12,5,6,1) 66.0487 calculate D2E/DX2 analytically ! ! D68 D(12,5,6,7) -58.2598 calculate D2E/DX2 analytically ! ! D69 D(12,5,6,11) -176.3585 calculate D2E/DX2 analytically ! ! D70 D(13,5,6,1) -178.7883 calculate D2E/DX2 analytically ! ! D71 D(13,5,6,7) 56.9032 calculate D2E/DX2 analytically ! ! D72 D(13,5,6,11) -61.1954 calculate D2E/DX2 analytically ! ! D73 D(1,6,7,8) -62.1046 calculate D2E/DX2 analytically ! ! D74 D(1,6,7,9) 57.7253 calculate D2E/DX2 analytically ! ! D75 D(1,6,7,10) 178.0661 calculate D2E/DX2 analytically ! ! D76 D(5,6,7,8) 61.4423 calculate D2E/DX2 analytically ! ! D77 D(5,6,7,9) -178.7278 calculate D2E/DX2 analytically ! ! D78 D(5,6,7,10) -58.3869 calculate D2E/DX2 analytically ! ! D79 D(11,6,7,8) 179.9866 calculate D2E/DX2 analytically ! ! D80 D(11,6,7,9) -60.1836 calculate D2E/DX2 analytically ! ! D81 D(11,6,7,10) 60.1573 calculate D2E/DX2 analytically ! ! D82 D(4,14,15,16) -175.6138 calculate D2E/DX2 analytically ! ! D83 D(4,14,15,17) -55.9323 calculate D2E/DX2 analytically ! ! D84 D(4,14,15,18) 64.4334 calculate D2E/DX2 analytically ! ! D85 D(19,14,15,16) 59.9652 calculate D2E/DX2 analytically ! ! D86 D(19,14,15,17) 179.6467 calculate D2E/DX2 analytically ! ! D87 D(19,14,15,18) -59.9876 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,16) -54.9061 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,17) 64.7753 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,18) -174.859 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 -0.006667 -0.008374 -0.000841 2 6 0 -0.008881 -0.013959 1.538158 3 6 0 1.436543 0.014900 2.069624 4 6 0 2.279352 1.185354 1.516968 5 6 0 2.225442 1.173447 -0.027145 6 6 0 0.793905 1.163769 -0.596001 7 6 0 0.803484 1.118469 -2.128909 8 1 0 1.291597 0.204350 -2.491602 9 1 0 -0.215394 1.134248 -2.534779 10 1 0 1.345746 1.973659 -2.550418 11 1 0 0.294932 2.097517 -0.293851 12 1 0 2.743069 0.270276 -0.385357 13 1 0 2.783859 2.023960 -0.438960 14 6 0 1.878654 2.538301 2.146976 15 6 0 2.837890 3.692743 1.832906 16 1 0 2.544113 4.602835 2.368525 17 1 0 3.864169 3.446888 2.133726 18 1 0 2.855865 3.934618 0.764336 19 1 0 0.863237 2.820195 1.839790 20 1 0 1.834449 2.404698 3.237148 21 1 0 3.324473 1.003998 1.811492 22 1 0 1.923173 -0.932797 1.791581 23 1 0 1.429445 0.046615 3.168213 24 1 0 -0.519431 0.900795 1.876272 25 6 0 -0.785352 -1.212735 2.096391 26 1 0 -0.813034 -1.194939 3.192722 27 1 0 -1.820839 -1.220685 1.734679 28 1 0 -0.319331 -2.158843 1.791151 29 1 0 0.430044 -0.955070 -0.359344 30 1 0 -1.039655 0.015446 -0.376200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539010 0.000000 3 C 2.523930 1.540305 0.000000 4 C 2.992425 2.583565 1.544577 0.000000 5 C 2.525807 2.975282 2.522109 1.545100 0.000000 6 C 1.539172 2.566348 2.972952 2.582955 1.540450 7 C 2.540629 3.922972 4.387062 3.933838 2.538188 8 H 2.816849 4.240032 4.567460 4.243426 2.807982 9 H 2.787471 4.236725 5.018203 4.758468 3.499634 10 H 3.501117 4.743637 5.018941 4.246961 2.789464 11 H 2.147462 2.811919 3.350610 2.837081 2.156828 12 H 2.790438 3.369559 2.792697 2.161306 1.100896 13 H 3.479851 3.982650 3.484907 2.187108 1.097630 14 C 3.827937 3.232256 2.563006 1.545294 2.590346 15 C 5.015216 4.683014 3.942885 2.588201 3.190883 16 H 5.777856 5.340607 4.729187 3.531915 4.195413 17 H 5.610577 5.228066 4.204286 2.829589 3.538831 18 H 4.932217 4.939314 4.368345 2.908139 2.940737 19 H 3.485033 2.980604 2.872488 2.186847 2.837750 20 H 4.438152 3.483437 2.689345 2.154938 3.510622 21 H 3.925040 3.496026 2.146911 1.100870 2.148761 22 H 2.791346 2.154372 1.101020 2.165372 2.799178 23 H 3.479704 2.174748 1.099069 2.178458 3.480471 24 H 2.147805 1.100798 2.155929 2.836064 3.351367 25 C 2.540712 1.533492 2.538627 3.934333 4.389551 26 H 3.501001 2.186083 2.790279 4.246975 5.020870 27 H 2.788001 2.185864 3.499914 4.758990 5.020785 28 H 2.816649 2.181951 2.808166 4.244052 4.570145 29 H 1.102486 2.163067 2.802458 3.394393 2.804353 30 H 1.099330 2.174425 3.480462 3.996070 3.481905 6 7 8 9 10 6 C 0.000000 7 C 1.533607 0.000000 8 H 2.182083 1.097914 0.000000 9 H 2.185958 1.096855 1.771326 0.000000 10 H 2.186366 1.096844 1.771114 1.772572 0.000000 11 H 1.100979 2.141167 3.067170 2.492002 2.492317 12 H 2.154516 2.742517 2.558786 3.757521 3.088934 13 H 2.173593 2.756398 3.122686 3.765576 2.555182 14 C 3.254219 4.631966 5.225742 5.317446 4.761126 15 C 4.058716 5.144091 5.767260 5.911439 4.939158 16 H 4.866089 5.949581 6.673553 6.609718 5.704792 17 H 4.700060 5.741027 6.206919 6.617105 5.518520 18 H 3.712115 4.529219 5.192587 5.306492 4.136836 19 H 2.946461 4.318566 5.078100 4.810688 4.497040 20 H 4.161210 5.613541 6.160747 6.255481 5.824135 21 H 3.496474 4.679237 4.825831 5.606933 4.886908 22 H 3.372148 4.564169 4.476343 5.250098 5.256792 23 H 3.977594 5.440607 5.663691 6.034282 6.035167 24 H 2.811787 4.223620 4.779455 4.427675 4.921941 25 C 3.923111 5.080559 5.231781 5.223113 6.023912 26 H 4.743436 6.023683 6.220854 6.211808 6.905361 27 H 4.237285 5.223603 5.438699 5.133365 6.212339 28 H 4.239993 5.231478 5.149927 5.437731 6.220874 29 H 2.162841 2.751433 2.575472 3.084534 3.770513 30 H 2.174604 2.772330 3.153625 2.567214 3.775177 11 12 13 14 15 11 H 0.000000 12 H 3.056233 0.000000 13 H 2.494238 1.754977 0.000000 14 C 2.942806 3.507686 2.787653 0.000000 15 C 3.678924 4.079579 2.819420 1.533463 0.000000 16 H 4.292282 5.137559 3.819692 2.180417 1.096111 17 H 4.522543 4.206365 3.132173 2.183570 1.097355 18 H 3.324617 3.842124 2.259141 2.194615 1.095751 19 H 2.323286 3.871322 3.084717 1.097679 2.158852 20 H 3.864250 4.301615 3.815771 1.099217 2.153566 21 H 3.847906 2.387996 2.529253 2.134721 2.732504 22 H 4.022810 2.618907 3.802434 3.489528 4.715298 23 H 4.180814 3.795193 4.330823 2.730058 4.130498 24 H 2.608595 4.019506 4.187305 2.916422 4.366745 25 C 4.223510 4.561595 5.444581 4.601061 6.104181 26 H 4.921793 5.253130 6.040535 4.719730 6.250423 27 H 4.427402 5.248502 6.037853 5.290200 6.771645 28 H 4.779242 4.473935 5.665600 5.198164 6.649124 29 H 3.056277 2.617677 3.797552 4.536932 5.675020 30 H 2.474454 3.791309 4.319412 4.609527 5.782562 16 17 18 19 20 16 H 0.000000 17 H 1.770280 0.000000 18 H 1.765539 1.769121 0.000000 19 H 2.506534 3.079730 2.523709 0.000000 20 H 2.467779 2.534455 3.082003 1.751713 0.000000 21 H 3.724363 2.522463 3.147168 3.058931 2.492916 22 H 5.600147 4.802725 5.061311 3.900094 3.638187 23 H 4.758270 4.308120 4.788514 3.126987 2.393604 24 H 4.830396 5.075906 4.672591 2.365840 3.107163 25 C 6.706732 6.582669 6.444228 4.364427 4.609828 26 H 6.750106 6.674148 6.757976 4.556491 4.468616 27 H 7.305338 7.366464 7.027821 4.852219 5.363017 28 H 7.365661 7.003088 6.947408 5.117778 5.249341 29 H 6.542237 6.114397 5.572819 4.390498 5.118120 30 H 6.435919 6.490147 5.642322 4.049472 5.198585 21 22 23 24 25 21 H 0.000000 22 H 2.390651 0.000000 23 H 2.519604 1.760151 0.000000 24 H 3.845835 3.055412 2.489348 0.000000 25 C 4.678220 2.739961 2.764072 2.141536 0.000000 26 H 4.884883 3.085246 2.563351 2.492257 1.096825 27 H 5.606189 3.755495 3.771659 2.492867 1.096873 28 H 4.825068 2.555780 3.133458 3.067355 1.097937 29 H 4.114389 2.618475 3.800768 3.056749 2.752129 30 H 4.980848 3.791673 4.319756 2.475501 2.772509 26 27 28 29 30 26 H 0.000000 27 H 1.772632 0.000000 28 H 1.771229 1.771399 0.000000 29 H 3.770936 3.085767 2.575900 0.000000 30 H 3.775394 2.567894 3.153381 1.761306 0.000000 Stoichiometry C10H20 Framework group C1[X(C10H20)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598096 0.633220 -0.215930 2 6 0 1.381092 -0.885333 -0.340263 3 6 0 0.378106 -1.365673 0.725492 4 6 0 -0.966498 -0.605943 0.701644 5 6 0 -0.700242 0.913270 0.793484 6 6 0 0.284762 1.434000 -0.270280 7 6 0 0.535297 2.938398 -0.109124 8 1 0 0.983435 3.159236 0.868536 9 1 0 1.219124 3.313719 -0.880230 10 1 0 -0.398584 3.508974 -0.182441 11 1 0 -0.162875 1.275789 -1.263631 12 1 0 -0.279605 1.132282 1.786999 13 1 0 -1.642042 1.473955 0.734873 14 6 0 -1.844465 -1.016022 -0.502077 15 6 0 -3.284124 -0.491043 -0.444737 16 1 0 -3.875731 -0.877818 -1.282511 17 1 0 -3.780963 -0.800325 0.483532 18 1 0 -3.326222 0.602822 -0.493289 19 1 0 -1.381131 -0.694257 -1.443718 20 1 0 -1.872108 -2.114131 -0.542942 21 1 0 -1.523666 -0.897927 1.605095 22 1 0 0.840670 -1.233855 1.715897 23 1 0 0.199276 -2.443958 0.610278 24 1 0 0.950056 -1.082436 -1.333800 25 6 0 2.705119 -1.653419 -0.247564 26 1 0 2.550161 -2.732318 -0.370006 27 1 0 3.411138 -1.325982 -1.020515 28 1 0 3.183288 -1.495079 0.728012 29 1 0 2.102754 0.843196 0.741518 30 1 0 2.280168 0.979394 -1.005530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4565425 1.0528389 0.6978267 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 360 primitive gaussians, 190 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.8209495768 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.17D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/530565/Gau-10797.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -393.134438107 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 190 NOA= 40 NOB= 40 NVA= 150 NVB= 150 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=176848864. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.45D-15 1.08D-09 XBig12= 6.37D+01 1.95D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.45D-15 1.08D-09 XBig12= 2.71D+00 1.97D-01. 90 vectors produced by pass 2 Test12= 6.45D-15 1.08D-09 XBig12= 1.11D-02 1.29D-02. 90 vectors produced by pass 3 Test12= 6.45D-15 1.08D-09 XBig12= 1.61D-05 4.49D-04. 90 vectors produced by pass 4 Test12= 6.45D-15 1.08D-09 XBig12= 1.17D-08 1.17D-05. 29 vectors produced by pass 5 Test12= 6.45D-15 1.08D-09 XBig12= 7.46D-12 3.57D-07. 3 vectors produced by pass 6 Test12= 6.45D-15 1.08D-09 XBig12= 5.15D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 482 with 93 vectors. Isotropic polarizability for W= 0.000000 103.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17973 -10.17947 -10.17903 -10.17445 -10.17045 Alpha occ. eigenvalues -- -10.17036 -10.17028 -10.17010 -10.16820 -10.16796 Alpha occ. eigenvalues -- -0.83366 -0.77538 -0.76627 -0.71726 -0.67063 Alpha occ. eigenvalues -- -0.66556 -0.62076 -0.57611 -0.56510 -0.52551 Alpha occ. eigenvalues -- -0.46447 -0.45613 -0.44461 -0.43443 -0.42124 Alpha occ. eigenvalues -- -0.40629 -0.39289 -0.38589 -0.37546 -0.37413 Alpha occ. eigenvalues -- -0.36216 -0.35478 -0.35116 -0.33735 -0.32258 Alpha occ. eigenvalues -- -0.31788 -0.31514 -0.29706 -0.28513 -0.28318 Alpha virt. eigenvalues -- 0.07875 0.09681 0.10488 0.11299 0.13232 Alpha virt. eigenvalues -- 0.14367 0.14705 0.15458 0.16084 0.16483 Alpha virt. eigenvalues -- 0.17050 0.17853 0.17939 0.18691 0.19497 Alpha virt. eigenvalues -- 0.19838 0.20174 0.21104 0.21712 0.22880 Alpha virt. eigenvalues -- 0.23426 0.24346 0.24876 0.26039 0.28190 Alpha virt. eigenvalues -- 0.28467 0.29208 0.29833 0.29942 0.30965 Alpha virt. eigenvalues -- 0.49687 0.50375 0.51321 0.51774 0.53239 Alpha virt. eigenvalues -- 0.53995 0.54923 0.57784 0.60000 0.61811 Alpha virt. eigenvalues -- 0.62388 0.63571 0.65004 0.67320 0.68361 Alpha virt. eigenvalues -- 0.70069 0.70544 0.71906 0.73262 0.76587 Alpha virt. eigenvalues -- 0.78158 0.78858 0.80276 0.81863 0.83387 Alpha virt. eigenvalues -- 0.85116 0.87029 0.87394 0.88462 0.89322 Alpha virt. eigenvalues -- 0.90092 0.91004 0.91956 0.92207 0.92858 Alpha virt. eigenvalues -- 0.93658 0.94107 0.94632 0.96360 0.96571 Alpha virt. eigenvalues -- 0.97119 0.98073 0.98525 0.99525 1.01275 Alpha virt. eigenvalues -- 1.02239 1.05449 1.09263 1.12176 1.17400 Alpha virt. eigenvalues -- 1.20050 1.25878 1.34600 1.38304 1.39035 Alpha virt. eigenvalues -- 1.43497 1.46357 1.48993 1.52372 1.57991 Alpha virt. eigenvalues -- 1.61742 1.65321 1.71645 1.72909 1.76078 Alpha virt. eigenvalues -- 1.76381 1.78590 1.80373 1.84811 1.85656 Alpha virt. eigenvalues -- 1.88885 1.90693 1.91319 1.92199 1.95112 Alpha virt. eigenvalues -- 1.97240 2.00100 2.00257 2.00506 2.03329 Alpha virt. eigenvalues -- 2.05885 2.06889 2.10131 2.13684 2.15594 Alpha virt. eigenvalues -- 2.17392 2.21616 2.22626 2.23238 2.24428 Alpha virt. eigenvalues -- 2.24748 2.27817 2.32356 2.35551 2.37008 Alpha virt. eigenvalues -- 2.40839 2.42607 2.47749 2.47988 2.50192 Alpha virt. eigenvalues -- 2.54865 2.56647 2.60949 2.65561 2.71842 Alpha virt. eigenvalues -- 2.73801 2.77641 2.82495 2.83353 2.86398 Alpha virt. eigenvalues -- 4.12656 4.18762 4.23149 4.31133 4.34191 Alpha virt. eigenvalues -- 4.35859 4.47008 4.63636 4.64611 4.66416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060032 0.386405 -0.046108 -0.010147 -0.045521 0.386472 2 C 0.386405 4.874298 0.387963 -0.031705 -0.016268 -0.027956 3 C -0.046108 0.387963 5.074715 0.375055 -0.043587 -0.016056 4 C -0.010147 -0.031705 0.375055 4.905239 0.373122 -0.032001 5 C -0.045521 -0.016268 -0.043587 0.373122 5.080668 0.387328 6 C 0.386472 -0.027956 -0.016056 -0.032001 0.387328 4.874208 7 C -0.045543 0.003826 0.000312 0.004120 -0.046356 0.371797 8 H -0.006427 0.000034 -0.000007 0.000018 -0.006338 -0.033181 9 H -0.003510 0.000016 -0.000003 -0.000145 0.004826 -0.029028 10 H 0.004729 -0.000139 0.000002 0.000025 -0.003619 -0.028326 11 H -0.048337 -0.004208 -0.000648 -0.004635 -0.049205 0.375419 12 H -0.007119 -0.000600 -0.003532 -0.034142 0.361089 -0.041878 13 H 0.005414 0.000177 0.005037 -0.034037 0.361967 -0.035422 14 C -0.001350 -0.006193 -0.043837 0.386407 -0.045909 -0.006117 15 C 0.000019 0.000129 0.004040 -0.039133 -0.003762 -0.000346 16 H 0.000001 0.000001 -0.000130 0.003937 0.000106 -0.000008 17 H -0.000001 0.000003 0.000048 -0.004507 -0.000484 0.000045 18 H -0.000002 -0.000008 0.000036 -0.004875 0.001644 0.000241 19 H -0.000064 0.002051 -0.003622 -0.037339 -0.008193 0.003059 20 H 0.000040 -0.000490 -0.004899 -0.037836 0.005340 0.000077 21 H 0.000151 0.004914 -0.039722 0.367306 -0.042198 0.004999 22 H -0.007033 -0.041540 0.359640 -0.034065 -0.003174 -0.000633 23 H 0.005466 -0.035111 0.360026 -0.034106 0.005281 0.000179 24 H -0.048161 0.375902 -0.049379 -0.004945 -0.000605 -0.004220 25 C -0.045561 0.371324 -0.046095 0.004206 0.000295 0.003875 26 H 0.004732 -0.028347 -0.003589 0.000020 0.000002 -0.000140 27 H -0.003541 -0.028934 0.004801 -0.000145 -0.000002 0.000010 28 H -0.006409 -0.033246 -0.006306 0.000004 -0.000006 0.000033 29 H 0.360756 -0.040788 -0.006374 -0.000574 -0.006433 -0.040914 30 H 0.360249 -0.033284 0.005389 0.000033 0.005378 -0.033309 7 8 9 10 11 12 1 C -0.045543 -0.006427 -0.003510 0.004729 -0.048337 -0.007119 2 C 0.003826 0.000034 0.000016 -0.000139 -0.004208 -0.000600 3 C 0.000312 -0.000007 -0.000003 0.000002 -0.000648 -0.003532 4 C 0.004120 0.000018 -0.000145 0.000025 -0.004635 -0.034142 5 C -0.046356 -0.006338 0.004826 -0.003619 -0.049205 0.361089 6 C 0.371797 -0.033181 -0.029028 -0.028326 0.375419 -0.041878 7 C 5.114272 0.371700 0.367457 0.366951 -0.045303 -0.005443 8 H 0.371700 0.583803 -0.031823 -0.031784 0.005796 0.005669 9 H 0.367457 -0.031823 0.583645 -0.030672 -0.003167 -0.000036 10 H 0.366951 -0.031784 -0.030672 0.583776 -0.003290 -0.000268 11 H -0.045303 0.005796 -0.003167 -0.003290 0.643660 0.006656 12 H -0.005443 0.005669 -0.000036 -0.000268 0.006656 0.626643 13 H -0.003668 -0.000317 -0.000067 0.004703 -0.004531 -0.037550 14 C 0.000106 0.000002 0.000000 -0.000006 0.002526 0.005690 15 C -0.000008 -0.000000 0.000000 -0.000002 0.000203 0.000018 16 H 0.000000 -0.000000 0.000000 0.000000 -0.000017 0.000001 17 H 0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000051 18 H -0.000028 0.000001 -0.000000 0.000001 0.000190 -0.000100 19 H -0.000139 0.000000 0.000009 0.000001 0.003299 -0.000020 20 H 0.000001 0.000000 -0.000000 -0.000000 -0.000086 -0.000166 21 H -0.000148 -0.000005 0.000003 -0.000001 -0.000071 -0.006126 22 H -0.000049 -0.000002 0.000000 0.000000 0.000126 0.004132 23 H 0.000007 -0.000000 -0.000000 -0.000000 -0.000022 -0.000080 24 H -0.000004 0.000004 -0.000005 0.000003 0.004068 0.000121 25 C -0.000124 -0.000001 -0.000002 0.000002 -0.000012 -0.000052 26 H 0.000002 0.000000 0.000000 -0.000000 0.000003 0.000000 27 H -0.000002 0.000000 -0.000000 0.000000 -0.000003 0.000000 28 H -0.000001 -0.000001 0.000000 0.000000 0.000004 -0.000002 29 H -0.005294 0.005494 -0.000274 -0.000022 0.006619 0.005547 30 H -0.003794 -0.000288 0.004574 -0.000067 -0.004797 -0.000046 13 14 15 16 17 18 1 C 0.005414 -0.001350 0.000019 0.000001 -0.000001 -0.000002 2 C 0.000177 -0.006193 0.000129 0.000001 0.000003 -0.000008 3 C 0.005037 -0.043837 0.004040 -0.000130 0.000048 0.000036 4 C -0.034037 0.386407 -0.039133 0.003937 -0.004507 -0.004875 5 C 0.361967 -0.045909 -0.003762 0.000106 -0.000484 0.001644 6 C -0.035422 -0.006117 -0.000346 -0.000008 0.000045 0.000241 7 C -0.003668 0.000106 -0.000008 0.000000 0.000000 -0.000028 8 H -0.000317 0.000002 -0.000000 -0.000000 -0.000000 0.000001 9 H -0.000067 0.000000 0.000000 0.000000 0.000000 -0.000000 10 H 0.004703 -0.000006 -0.000002 0.000000 -0.000000 0.000001 11 H -0.004531 0.002526 0.000203 -0.000017 -0.000007 0.000190 12 H -0.037550 0.005690 0.000018 0.000001 -0.000051 -0.000100 13 H 0.613242 -0.007327 0.002437 -0.000129 0.000328 0.004077 14 C -0.007327 5.005010 0.369404 -0.027730 -0.035952 -0.033301 15 C 0.002437 0.369404 5.075396 0.371230 0.376482 0.376966 16 H -0.000129 -0.027730 0.371230 0.579927 -0.031284 -0.031267 17 H 0.000328 -0.035952 0.376482 -0.031284 0.580088 -0.033043 18 H 0.004077 -0.033301 0.376966 -0.031267 -0.033043 0.573775 19 H -0.000007 0.370992 -0.039135 -0.002109 0.005284 -0.004742 20 H 0.000021 0.371234 -0.039222 -0.003674 -0.004039 0.005164 21 H -0.001851 -0.050393 -0.005998 0.000006 0.006361 -0.000217 22 H -0.000094 0.005479 -0.000154 0.000002 -0.000009 0.000003 23 H -0.000171 -0.007068 0.000061 -0.000007 0.000001 0.000002 24 H -0.000021 0.003361 -0.000090 0.000005 0.000000 0.000008 25 C 0.000007 0.000065 -0.000001 -0.000000 0.000000 -0.000000 26 H -0.000000 -0.000010 -0.000000 -0.000000 0.000000 -0.000000 27 H -0.000000 0.000001 -0.000000 0.000000 0.000000 0.000000 28 H -0.000000 0.000004 0.000000 0.000000 -0.000000 0.000000 29 H -0.000059 0.000091 0.000000 0.000000 -0.000000 0.000000 30 H -0.000175 -0.000019 0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000064 0.000040 0.000151 -0.007033 0.005466 -0.048161 2 C 0.002051 -0.000490 0.004914 -0.041540 -0.035111 0.375902 3 C -0.003622 -0.004899 -0.039722 0.359640 0.360026 -0.049379 4 C -0.037339 -0.037836 0.367306 -0.034065 -0.034106 -0.004945 5 C -0.008193 0.005340 -0.042198 -0.003174 0.005281 -0.000605 6 C 0.003059 0.000077 0.004999 -0.000633 0.000179 -0.004220 7 C -0.000139 0.000001 -0.000148 -0.000049 0.000007 -0.000004 8 H 0.000000 0.000000 -0.000005 -0.000002 -0.000000 0.000004 9 H 0.000009 -0.000000 0.000003 0.000000 -0.000000 -0.000005 10 H 0.000001 -0.000000 -0.000001 0.000000 -0.000000 0.000003 11 H 0.003299 -0.000086 -0.000071 0.000126 -0.000022 0.004068 12 H -0.000020 -0.000166 -0.006126 0.004132 -0.000080 0.000121 13 H -0.000007 0.000021 -0.001851 -0.000094 -0.000171 -0.000021 14 C 0.370992 0.371234 -0.050393 0.005479 -0.007068 0.003361 15 C -0.039135 -0.039222 -0.005998 -0.000154 0.000061 -0.000090 16 H -0.002109 -0.003674 0.000006 0.000002 -0.000007 0.000005 17 H 0.005284 -0.004039 0.006361 -0.000009 0.000001 0.000000 18 H -0.004742 0.005164 -0.000217 0.000003 0.000002 0.000008 19 H 0.607464 -0.039228 0.006464 -0.000104 -0.000196 0.002377 20 H -0.039228 0.616546 -0.003542 0.000067 0.006546 0.000466 21 H 0.006464 -0.003542 0.655999 -0.006143 -0.001950 -0.000060 22 H -0.000104 0.000067 -0.006143 0.628174 -0.037246 0.006677 23 H -0.000196 0.006546 -0.001950 -0.037246 0.620330 -0.004480 24 H 0.002377 0.000466 -0.000060 0.006677 -0.004480 0.642662 25 C -0.000081 -0.000039 -0.000144 -0.005674 -0.003947 -0.045333 26 H 0.000002 0.000003 -0.000001 -0.000254 0.004616 -0.003263 27 H 0.000005 0.000000 0.000003 -0.000028 -0.000061 -0.003105 28 H -0.000000 0.000001 -0.000005 0.005710 -0.000289 0.005782 29 H -0.000009 0.000002 -0.000088 0.005517 -0.000052 0.006593 30 H 0.000022 -0.000001 0.000015 -0.000047 -0.000177 -0.004786 25 26 27 28 29 30 1 C -0.045561 0.004732 -0.003541 -0.006409 0.360756 0.360249 2 C 0.371324 -0.028347 -0.028934 -0.033246 -0.040788 -0.033284 3 C -0.046095 -0.003589 0.004801 -0.006306 -0.006374 0.005389 4 C 0.004206 0.000020 -0.000145 0.000004 -0.000574 0.000033 5 C 0.000295 0.000002 -0.000002 -0.000006 -0.006433 0.005378 6 C 0.003875 -0.000140 0.000010 0.000033 -0.040914 -0.033309 7 C -0.000124 0.000002 -0.000002 -0.000001 -0.005294 -0.003794 8 H -0.000001 0.000000 0.000000 -0.000001 0.005494 -0.000288 9 H -0.000002 0.000000 -0.000000 0.000000 -0.000274 0.004574 10 H 0.000002 -0.000000 0.000000 0.000000 -0.000022 -0.000067 11 H -0.000012 0.000003 -0.000003 0.000004 0.006619 -0.004797 12 H -0.000052 0.000000 0.000000 -0.000002 0.005547 -0.000046 13 H 0.000007 -0.000000 -0.000000 -0.000000 -0.000059 -0.000175 14 C 0.000065 -0.000010 0.000001 0.000004 0.000091 -0.000019 15 C -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000081 0.000002 0.000005 -0.000000 -0.000009 0.000022 20 H -0.000039 0.000003 0.000000 0.000001 0.000002 -0.000001 21 H -0.000144 -0.000001 0.000003 -0.000005 -0.000088 0.000015 22 H -0.005674 -0.000254 -0.000028 0.005710 0.005517 -0.000047 23 H -0.003947 0.004616 -0.000061 -0.000289 -0.000052 -0.000177 24 H -0.045333 -0.003263 -0.003105 0.005782 0.006593 -0.004786 25 C 5.114991 0.367071 0.367306 0.371614 -0.005321 -0.003812 26 H 0.367071 0.583346 -0.030672 -0.031773 -0.000023 -0.000067 27 H 0.367306 -0.030672 0.583760 -0.031789 -0.000263 0.004594 28 H 0.371614 -0.031773 -0.031789 0.584020 0.005492 -0.000292 29 H -0.005321 -0.000023 -0.000263 0.005492 0.630980 -0.038784 30 H -0.003812 -0.000067 0.004594 -0.000292 -0.038784 0.621210 Mulliken charges: 1 1 C -0.249633 2 C -0.078225 3 C -0.263171 4 C -0.075157 5 C -0.265384 6 C -0.078205 7 C -0.444645 8 H 0.137653 9 H 0.138202 10 H 0.138003 11 H 0.119770 12 H 0.121644 13 H 0.128016 14 C -0.255162 15 C -0.448537 16 H 0.141140 17 H 0.140737 18 H 0.145473 19 H 0.133958 20 H 0.127716 21 H 0.112443 22 H 0.120723 23 H 0.122450 24 H 0.120427 25 C -0.444557 26 H 0.138341 27 H 0.138066 28 H 0.137456 29 H 0.118179 30 H 0.122281 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009173 2 C 0.042201 3 C -0.019997 4 C 0.037286 5 C -0.015724 6 C 0.041565 7 C -0.030788 14 C 0.006512 15 C -0.021187 25 C -0.030694 APT charges: 1 1 C 0.086409 2 C 0.105375 3 C 0.092722 4 C 0.123067 5 C 0.079770 6 C 0.107734 7 C 0.086988 8 H -0.028000 9 H -0.038197 10 H -0.037661 11 H -0.067493 12 H -0.053403 13 H -0.049751 14 C 0.098059 15 C 0.087292 16 H -0.041202 17 H -0.030506 18 H -0.021849 19 H -0.039448 20 H -0.059781 21 H -0.093626 22 H -0.057452 23 H -0.058619 24 H -0.066738 25 C 0.087894 26 H -0.038041 27 H -0.038730 28 H -0.028350 29 H -0.045918 30 H -0.060545 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020055 2 C 0.038636 3 C -0.023348 4 C 0.029441 5 C -0.023383 6 C 0.040241 7 C -0.016870 14 C -0.001170 15 C -0.006265 25 C -0.017227 Electronic spatial extent (au): = 1858.1939 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0947 Y= -0.0566 Z= -0.0921 Tot= 0.1437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.3396 YY= -67.0841 ZZ= -65.9360 XY= 0.3009 XZ= 0.0127 YZ= -0.0775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5530 YY= -0.2975 ZZ= 0.8505 XY= 0.3009 XZ= 0.0127 YZ= -0.0775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7467 YYY= -4.0163 ZZZ= -0.2108 XYY= -2.5583 XXY= 1.4358 XXZ= -0.3915 XZZ= 0.9220 YZZ= 0.4330 YYZ= -0.9299 XYZ= 0.1304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1390.8315 YYYY= -980.1006 ZZZZ= -244.5326 XXXY= 7.9013 XXXZ= -2.3215 YYYX= -2.3799 YYYZ= 0.0085 ZZZX= 1.0396 ZZZY= 0.1018 XXYY= -391.0530 XXZZ= -261.8472 YYZZ= -203.9327 XXYZ= -1.2929 YYXZ= -0.5055 ZZXY= 3.9573 N-N= 5.838209495768D+02 E-N=-2.075432093793D+03 KE= 3.891332082526D+02 Exact polarizability: 112.634 -0.334 107.147 -0.277 -0.228 90.722 Approx polarizability: 141.110 1.080 140.252 1.098 0.289 141.519 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.2874 -2.9671 -0.0007 -0.0007 -0.0004 5.9839 Low frequencies --- 62.7063 111.6742 141.2369 Diagonal vibrational polarizability: 1.3656017 1.2412831 1.2921384 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 62.7036 111.6726 141.2362 Red. masses -- 2.1852 2.6634 1.8110 Frc consts -- 0.0051 0.0196 0.0213 IR Inten -- 0.0109 0.0071 0.0127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.03 0.03 0.01 0.05 0.06 0.03 0.15 2 6 -0.00 -0.01 -0.00 0.08 0.00 -0.01 0.03 0.05 0.01 3 6 0.03 -0.03 0.02 -0.01 -0.08 -0.14 0.00 0.00 -0.03 4 6 0.02 -0.05 0.05 0.00 -0.05 -0.07 -0.00 0.00 -0.02 5 6 0.01 -0.05 0.06 0.03 -0.06 0.00 -0.04 0.02 -0.09 6 6 -0.06 -0.03 0.01 0.01 -0.05 -0.01 0.06 0.01 -0.00 7 6 -0.10 -0.03 -0.03 -0.08 -0.03 -0.09 0.01 0.02 -0.01 8 1 -0.06 0.00 -0.05 -0.11 0.06 -0.10 -0.14 0.06 0.05 9 1 -0.14 -0.02 -0.06 -0.08 -0.03 -0.10 0.12 0.01 0.08 10 1 -0.12 -0.05 0.01 -0.11 -0.08 -0.15 0.01 0.00 -0.17 11 1 -0.10 -0.06 0.03 0.03 -0.12 -0.01 0.18 -0.03 -0.05 12 1 0.07 -0.06 0.04 0.08 -0.10 -0.01 -0.15 0.08 -0.06 13 1 0.00 -0.06 0.13 0.04 -0.04 0.06 -0.05 -0.01 -0.21 14 6 0.01 -0.06 0.06 -0.09 0.07 -0.04 -0.06 -0.10 0.06 15 6 0.10 0.21 -0.11 -0.07 0.11 0.14 -0.03 -0.00 0.02 16 1 0.06 0.10 -0.03 -0.16 0.21 0.16 -0.12 -0.21 0.18 17 1 0.01 0.53 -0.05 0.01 0.04 0.16 0.03 0.29 0.15 18 1 0.29 0.20 -0.39 -0.04 0.12 0.25 0.02 -0.01 -0.29 19 1 0.12 -0.28 0.04 -0.15 0.14 -0.05 -0.07 -0.26 -0.00 20 1 -0.18 -0.06 0.23 -0.12 0.08 -0.13 -0.13 -0.10 0.22 21 1 0.03 -0.06 0.06 0.03 -0.09 -0.06 0.04 0.04 0.02 22 1 0.05 -0.04 0.01 -0.06 -0.23 -0.09 -0.01 -0.04 -0.02 23 1 0.04 -0.03 0.01 -0.04 -0.07 -0.28 -0.00 0.01 -0.08 24 1 -0.01 -0.04 0.00 0.21 0.02 -0.07 0.02 0.17 -0.01 25 6 0.02 0.03 -0.02 0.11 0.05 0.14 -0.01 -0.03 -0.08 26 1 0.06 0.02 0.00 0.17 0.05 0.08 -0.07 -0.00 -0.23 27 1 0.00 0.04 -0.04 0.20 0.11 0.25 0.01 0.04 -0.04 28 1 0.04 0.06 -0.03 -0.04 0.04 0.21 -0.00 -0.18 -0.06 29 1 -0.01 0.03 -0.05 -0.04 0.00 0.09 -0.08 -0.04 0.24 30 1 -0.08 0.00 -0.06 0.08 0.04 0.11 0.18 0.07 0.27 4 5 6 A A A Frequencies -- 155.0087 230.4266 239.2334 Red. masses -- 2.1853 1.1114 1.2020 Frc consts -- 0.0309 0.0348 0.0405 IR Inten -- 0.0028 0.0127 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.14 -0.01 0.01 0.01 -0.01 -0.01 0.07 2 6 0.01 -0.02 -0.04 -0.00 0.01 -0.01 -0.00 -0.00 0.02 3 6 -0.00 0.01 -0.04 -0.01 -0.01 -0.03 -0.01 -0.03 -0.01 4 6 -0.01 -0.01 -0.04 -0.00 0.01 0.01 -0.01 -0.00 -0.00 5 6 -0.02 -0.00 -0.08 0.01 0.01 0.04 -0.02 0.00 0.01 6 6 -0.01 0.03 -0.05 -0.00 0.01 0.02 0.00 -0.01 0.02 7 6 0.11 -0.01 0.15 0.04 0.01 -0.03 0.05 -0.01 -0.03 8 1 0.15 -0.20 0.18 0.46 -0.01 -0.22 0.31 -0.02 -0.15 9 1 0.12 0.06 0.20 -0.30 0.03 -0.32 -0.14 -0.03 -0.21 10 1 0.15 0.08 0.26 0.00 0.00 0.39 0.04 0.01 0.20 11 1 -0.03 0.16 -0.06 -0.03 -0.01 0.04 0.01 -0.03 0.02 12 1 -0.05 0.01 -0.07 0.02 -0.01 0.04 -0.04 0.00 0.02 13 1 -0.03 -0.01 -0.10 0.01 0.01 0.05 -0.02 -0.01 -0.01 14 6 -0.07 -0.08 0.03 -0.00 -0.00 0.01 -0.02 0.00 -0.01 15 6 -0.04 0.00 0.04 -0.01 -0.04 -0.03 -0.02 -0.00 -0.01 16 1 -0.14 -0.18 0.19 -0.01 -0.15 0.03 -0.03 -0.04 0.01 17 1 0.03 0.25 0.16 0.01 0.05 0.01 -0.01 0.03 0.00 18 1 0.00 -0.01 -0.23 -0.05 -0.04 -0.15 -0.04 -0.01 -0.05 19 1 -0.09 -0.20 -0.02 0.00 -0.02 0.01 -0.02 0.01 -0.01 20 1 -0.13 -0.08 0.15 0.02 -0.00 0.03 -0.02 0.00 -0.01 21 1 0.03 0.03 -0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.01 22 1 -0.01 0.04 -0.04 -0.00 -0.04 -0.03 -0.03 -0.07 0.01 23 1 0.01 0.01 -0.01 -0.03 0.00 -0.05 -0.03 -0.02 -0.05 24 1 0.07 -0.12 -0.05 0.02 0.03 -0.02 -0.00 0.02 0.01 25 6 0.05 0.07 0.12 -0.01 0.00 0.01 0.03 0.06 -0.03 26 1 0.13 0.04 0.23 0.03 0.03 -0.29 0.03 0.00 0.41 27 1 0.08 0.03 0.12 0.12 0.21 0.22 -0.18 -0.21 -0.35 28 1 -0.02 0.22 0.13 -0.18 -0.24 0.14 0.29 0.44 -0.22 29 1 0.05 0.03 -0.18 -0.01 -0.00 0.02 -0.08 -0.05 0.11 30 1 -0.08 -0.03 -0.20 -0.00 0.02 0.02 0.05 0.02 0.13 7 8 9 A A A Frequencies -- 244.2288 255.4911 272.6648 Red. masses -- 1.4996 1.4645 2.1629 Frc consts -- 0.0527 0.0563 0.0947 IR Inten -- 0.0130 0.0331 0.0343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.05 0.03 -0.00 -0.05 -0.05 0.03 2 6 -0.01 -0.00 -0.00 0.03 0.02 0.00 -0.01 -0.04 0.07 3 6 -0.01 -0.02 0.00 0.03 0.03 0.00 0.02 0.01 0.12 4 6 -0.02 -0.01 0.04 0.01 -0.01 -0.01 -0.00 -0.03 -0.04 5 6 -0.02 0.01 -0.01 -0.01 -0.01 -0.09 -0.10 -0.02 -0.10 6 6 -0.01 -0.01 -0.01 0.03 0.01 -0.04 -0.04 -0.04 -0.04 7 6 0.10 -0.02 -0.03 -0.08 0.02 0.06 0.02 -0.06 0.02 8 1 0.05 -0.04 0.00 0.16 -0.05 -0.04 0.14 -0.15 -0.02 9 1 0.21 -0.13 0.02 -0.35 0.21 -0.08 -0.06 -0.03 -0.04 10 1 0.17 0.08 -0.13 -0.18 -0.09 0.40 0.03 -0.02 0.17 11 1 -0.00 -0.00 -0.01 0.08 0.02 -0.07 0.02 -0.01 -0.07 12 1 -0.03 0.03 -0.01 -0.07 0.05 -0.08 -0.21 0.08 -0.07 13 1 -0.02 0.00 -0.02 -0.01 -0.01 -0.16 -0.13 -0.07 -0.23 14 6 -0.05 -0.06 0.07 -0.02 -0.06 0.03 0.05 0.04 -0.10 15 6 -0.03 0.01 -0.04 0.01 0.05 0.02 0.07 0.08 0.10 16 1 0.14 0.35 -0.31 0.08 0.36 -0.17 -0.09 0.11 0.20 17 1 -0.26 -0.29 -0.26 -0.13 -0.20 -0.14 0.21 0.10 0.18 18 1 0.05 0.03 0.34 0.11 0.06 0.35 0.10 0.08 0.10 19 1 -0.00 -0.15 0.06 -0.01 -0.14 0.01 0.01 0.17 -0.07 20 1 -0.11 -0.06 0.15 -0.09 -0.06 0.09 0.04 0.04 -0.23 21 1 0.02 0.02 0.07 0.03 0.03 0.01 -0.08 -0.03 -0.09 22 1 0.00 -0.05 -0.00 0.02 0.07 0.00 -0.02 0.19 0.12 23 1 -0.02 -0.02 -0.02 0.06 0.02 0.03 0.07 -0.01 0.28 24 1 -0.01 0.00 -0.01 0.02 0.03 0.00 -0.08 -0.07 0.10 25 6 0.05 0.10 -0.03 -0.02 -0.07 0.02 0.05 0.05 -0.07 26 1 0.18 0.10 -0.20 -0.13 -0.07 0.09 0.17 0.06 -0.31 27 1 0.05 0.30 0.05 -0.01 -0.19 -0.02 0.01 0.30 -0.01 28 1 -0.02 0.02 0.01 0.01 -0.06 -0.00 0.04 -0.10 -0.04 29 1 -0.06 -0.02 0.04 0.02 0.03 0.01 -0.10 -0.02 0.05 30 1 -0.00 -0.01 0.05 0.07 0.02 0.01 -0.02 -0.05 0.06 10 11 12 A A A Frequencies -- 327.4560 358.6275 374.6613 Red. masses -- 2.6573 2.2970 2.6857 Frc consts -- 0.1679 0.1741 0.2221 IR Inten -- 0.1116 0.1079 0.1023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.04 0.04 0.08 -0.02 0.02 0.02 -0.01 2 6 -0.06 0.04 -0.07 0.06 0.09 0.02 -0.10 0.01 0.12 3 6 -0.01 -0.04 -0.10 0.06 0.12 0.03 -0.09 -0.09 0.08 4 6 0.05 -0.03 -0.01 -0.04 -0.08 -0.09 -0.03 -0.04 -0.08 5 6 -0.07 0.01 -0.01 -0.04 -0.07 0.09 0.17 -0.05 -0.02 6 6 -0.09 0.06 -0.00 -0.03 -0.01 0.11 0.08 0.08 -0.04 7 6 0.08 0.05 -0.04 0.08 -0.01 -0.06 -0.00 0.11 -0.01 8 1 0.11 0.02 -0.05 0.13 0.08 -0.10 -0.01 0.14 -0.01 9 1 0.16 -0.10 -0.05 0.13 -0.22 -0.12 -0.05 0.17 -0.02 10 1 0.17 0.19 -0.09 0.16 0.10 -0.15 -0.05 0.03 0.01 11 1 -0.08 0.08 -0.01 -0.07 -0.05 0.13 0.07 0.09 -0.04 12 1 -0.10 0.04 -0.00 -0.04 -0.23 0.12 0.36 -0.27 -0.05 13 1 -0.12 -0.07 -0.00 -0.02 -0.02 0.15 0.22 0.06 0.25 14 6 0.12 -0.08 -0.01 -0.07 -0.09 -0.09 -0.01 -0.11 -0.08 15 6 0.18 0.01 0.09 -0.04 0.02 0.01 0.04 -0.02 0.04 16 1 0.08 0.16 0.10 -0.14 0.14 0.03 -0.09 0.08 0.08 17 1 0.23 -0.05 0.10 -0.01 0.01 0.03 0.11 -0.01 0.08 18 1 0.28 0.01 0.22 0.06 0.03 0.09 0.15 -0.01 0.10 19 1 0.12 -0.10 -0.02 -0.11 -0.14 -0.13 -0.04 -0.19 -0.12 20 1 0.09 -0.08 0.01 -0.13 -0.09 -0.05 -0.06 -0.11 0.02 21 1 0.04 -0.06 -0.02 -0.05 -0.16 -0.12 -0.13 0.08 -0.11 22 1 0.06 -0.18 -0.11 -0.02 0.37 0.04 -0.18 -0.15 0.13 23 1 -0.05 -0.02 -0.22 0.25 0.07 0.21 -0.07 -0.09 -0.02 24 1 -0.01 0.07 -0.10 0.02 0.08 0.03 -0.15 0.02 0.14 25 6 -0.12 -0.02 0.08 -0.02 -0.04 0.00 -0.07 0.09 -0.01 26 1 -0.22 -0.02 0.20 -0.17 -0.02 0.02 0.01 0.09 -0.08 27 1 -0.01 -0.19 0.11 0.01 -0.15 -0.02 -0.17 0.21 -0.05 28 1 -0.21 0.04 0.11 0.03 -0.10 -0.01 -0.00 0.07 -0.04 29 1 -0.22 -0.04 0.12 0.17 0.14 -0.10 0.08 0.08 -0.05 30 1 -0.02 0.10 0.15 -0.11 0.11 -0.14 0.04 -0.17 -0.07 13 14 15 A A A Frequencies -- 432.6033 444.6511 464.0041 Red. masses -- 2.3949 2.2643 1.9612 Frc consts -- 0.2641 0.2638 0.2488 IR Inten -- 0.0594 0.0079 0.0808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 0.04 -0.13 -0.00 0.12 0.05 -0.06 2 6 0.08 -0.07 0.10 -0.07 -0.11 -0.13 -0.04 0.09 0.04 3 6 -0.01 -0.12 0.01 -0.02 0.05 -0.03 -0.04 -0.03 -0.02 4 6 0.02 -0.01 -0.01 -0.02 0.04 -0.04 -0.03 -0.05 0.07 5 6 -0.10 0.05 0.00 -0.04 0.05 0.04 -0.06 -0.04 -0.03 6 6 -0.04 0.11 0.07 0.11 0.01 0.16 0.09 -0.06 0.06 7 6 0.01 0.16 -0.02 -0.04 0.07 -0.02 0.01 -0.07 -0.01 8 1 0.03 0.27 -0.05 -0.08 0.34 -0.06 0.02 0.02 -0.03 9 1 0.00 0.07 -0.07 -0.14 0.07 -0.10 -0.02 -0.09 -0.05 10 1 0.02 0.17 -0.08 -0.15 -0.12 -0.11 -0.01 -0.11 -0.04 11 1 -0.07 0.15 0.07 0.09 -0.01 0.16 0.13 -0.10 0.05 12 1 -0.27 0.12 0.06 -0.25 0.04 0.13 -0.33 0.14 0.04 13 1 -0.16 -0.07 -0.15 -0.02 0.06 -0.16 -0.07 -0.09 -0.36 14 6 -0.01 -0.01 -0.00 0.01 -0.05 -0.03 0.03 0.02 0.03 15 6 -0.01 0.01 0.00 0.04 -0.00 0.02 0.03 0.01 0.01 16 1 -0.01 0.03 -0.01 -0.03 0.08 0.03 0.04 -0.02 0.01 17 1 -0.02 -0.01 -0.01 0.07 -0.02 0.03 0.03 0.02 0.01 18 1 -0.01 0.01 0.02 0.10 0.00 0.08 0.02 0.00 -0.02 19 1 -0.02 -0.03 -0.01 -0.01 -0.15 -0.07 0.07 0.14 0.09 20 1 -0.04 -0.01 0.02 -0.01 -0.06 0.09 0.05 0.03 -0.10 21 1 0.00 -0.01 -0.02 -0.02 0.01 -0.06 -0.04 -0.05 0.06 22 1 -0.09 -0.34 0.08 0.05 0.26 -0.09 -0.05 -0.26 0.02 23 1 -0.13 -0.08 -0.19 -0.04 0.02 0.22 -0.05 -0.01 -0.26 24 1 0.08 -0.12 0.11 -0.05 -0.13 -0.13 -0.06 0.14 0.04 25 6 0.12 -0.11 -0.03 0.01 0.05 0.01 -0.09 0.08 0.01 26 1 0.06 -0.09 -0.11 0.24 0.01 0.07 -0.09 0.08 0.01 27 1 0.04 -0.08 -0.09 0.04 0.13 0.07 -0.10 0.08 0.00 28 1 0.25 -0.22 -0.07 -0.12 0.22 0.05 -0.08 0.09 0.00 29 1 0.18 0.15 -0.19 0.16 -0.34 -0.02 0.39 0.14 -0.23 30 1 -0.20 -0.07 -0.24 0.01 -0.09 -0.01 -0.10 -0.06 -0.30 16 17 18 A A A Frequencies -- 498.6276 651.1741 766.9986 Red. masses -- 2.5157 2.8044 2.1857 Frc consts -- 0.3685 0.7006 0.7576 IR Inten -- 0.0871 2.2629 0.5385 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.07 -0.03 0.03 0.02 -0.00 -0.02 2 6 0.06 0.01 0.05 -0.03 0.00 0.06 0.01 0.01 -0.04 3 6 -0.13 0.08 -0.06 0.14 -0.07 0.03 0.09 -0.06 0.07 4 6 -0.08 0.16 -0.06 0.23 0.09 -0.14 -0.01 -0.00 0.10 5 6 -0.02 0.11 0.06 0.05 0.07 0.01 -0.00 0.17 0.09 6 6 -0.04 -0.08 0.01 -0.02 -0.02 0.07 0.02 -0.00 -0.04 7 6 -0.03 -0.14 0.02 -0.02 -0.09 0.01 -0.00 -0.02 -0.01 8 1 -0.03 -0.21 0.04 -0.03 -0.07 0.01 -0.06 -0.14 0.04 9 1 -0.01 -0.09 0.06 -0.02 -0.09 0.00 0.01 0.13 0.07 10 1 -0.02 -0.12 0.06 -0.03 -0.11 -0.00 -0.03 -0.06 0.06 11 1 -0.08 -0.14 0.04 -0.07 -0.09 0.10 -0.05 -0.07 0.00 12 1 0.09 -0.01 0.04 -0.14 0.18 0.06 -0.01 0.28 0.06 13 1 0.06 0.26 0.15 -0.04 -0.10 -0.18 0.02 0.21 -0.01 14 6 0.04 -0.06 -0.03 -0.01 0.04 -0.05 -0.05 -0.13 -0.12 15 6 0.10 -0.03 0.03 -0.07 0.02 -0.01 -0.07 -0.01 -0.03 16 1 -0.03 0.07 0.07 -0.00 -0.04 -0.04 -0.34 0.24 0.04 17 1 0.18 -0.07 0.07 -0.05 -0.10 -0.04 -0.03 0.17 0.06 18 1 0.17 -0.03 0.14 -0.23 0.01 0.03 0.31 0.00 0.02 19 1 0.03 -0.29 -0.11 -0.16 -0.36 -0.26 -0.08 0.17 -0.04 20 1 0.04 -0.07 0.26 -0.16 0.03 0.33 0.14 -0.12 -0.36 21 1 -0.11 0.12 -0.09 0.18 0.07 -0.18 -0.05 -0.03 0.07 22 1 -0.20 -0.15 0.00 0.10 -0.17 0.06 0.19 -0.27 0.05 23 1 -0.29 0.13 -0.24 0.05 -0.04 -0.08 0.04 -0.03 -0.13 24 1 0.11 0.04 0.02 -0.13 0.00 0.11 -0.08 -0.00 0.01 25 6 0.07 -0.02 -0.03 -0.10 0.05 0.01 -0.01 0.01 -0.01 26 1 0.05 -0.01 -0.09 -0.15 0.06 0.02 -0.03 0.01 0.05 27 1 -0.02 0.02 -0.09 -0.08 0.02 0.02 0.09 -0.05 0.06 28 1 0.19 -0.09 -0.08 -0.12 0.03 0.02 -0.11 0.04 0.04 29 1 0.08 0.12 -0.07 0.07 0.04 -0.06 -0.06 -0.05 0.03 30 1 -0.09 0.01 -0.09 -0.18 -0.08 -0.09 0.10 0.03 0.05 19 20 21 A A A Frequencies -- 801.1148 835.8140 863.3368 Red. masses -- 1.4416 2.4007 1.5780 Frc consts -- 0.5451 0.9881 0.6930 IR Inten -- 2.3368 0.4669 0.9709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.04 -0.08 0.15 0.01 0.10 0.04 0.10 2 6 -0.00 -0.01 0.06 -0.01 0.02 -0.11 -0.03 -0.05 -0.04 3 6 0.01 0.05 -0.07 -0.06 -0.10 0.09 0.00 -0.09 -0.00 4 6 0.05 0.02 -0.06 -0.02 0.05 0.00 0.01 0.01 -0.04 5 6 0.01 0.02 -0.05 0.13 -0.01 -0.11 -0.07 0.05 -0.00 6 6 -0.00 0.00 0.04 0.00 0.01 0.12 -0.05 0.01 -0.03 7 6 -0.00 -0.02 0.01 -0.02 -0.09 0.03 -0.03 0.01 -0.02 8 1 0.00 0.08 -0.01 0.06 0.15 -0.06 0.03 -0.27 0.02 9 1 -0.04 -0.05 -0.04 -0.05 -0.35 -0.12 0.08 0.03 0.08 10 1 -0.03 -0.07 -0.03 0.00 -0.08 -0.12 0.08 0.21 0.12 11 1 0.05 0.04 0.01 0.01 0.10 0.10 0.14 -0.18 -0.08 12 1 0.09 -0.10 -0.06 -0.00 0.01 -0.06 0.15 -0.06 -0.07 13 1 0.03 0.06 0.08 0.15 0.01 -0.23 -0.08 0.07 0.26 14 6 -0.02 -0.06 0.07 -0.01 -0.01 0.00 -0.00 0.01 0.02 15 6 0.00 -0.03 0.02 -0.00 -0.01 0.00 0.01 -0.00 0.01 16 1 0.10 0.11 -0.11 -0.03 0.05 -0.01 0.08 -0.02 -0.03 17 1 -0.32 0.26 -0.06 -0.04 0.06 0.00 -0.06 0.02 -0.02 18 1 0.37 -0.02 -0.14 0.11 -0.01 -0.01 0.02 -0.01 -0.03 19 1 -0.20 0.40 0.13 -0.03 0.08 0.02 -0.05 0.03 -0.00 20 1 0.29 -0.05 -0.32 0.09 -0.01 -0.06 0.01 0.01 0.00 21 1 0.19 0.04 0.03 -0.14 0.35 0.02 0.01 0.01 -0.03 22 1 -0.03 0.06 -0.05 0.00 0.02 0.05 0.06 0.14 -0.05 23 1 -0.01 0.05 -0.04 -0.08 -0.11 0.22 0.00 -0.12 0.25 24 1 0.04 -0.01 0.04 -0.06 0.06 -0.09 -0.07 0.22 -0.07 25 6 -0.02 0.01 0.02 0.08 -0.04 -0.03 -0.01 -0.03 -0.03 26 1 -0.05 0.02 -0.05 0.04 -0.05 0.10 0.22 -0.08 0.11 27 1 -0.11 0.05 -0.05 0.29 -0.19 0.10 0.09 0.03 0.08 28 1 0.09 -0.05 -0.03 -0.13 0.03 0.06 -0.20 0.19 0.03 29 1 0.09 0.02 -0.06 -0.04 0.10 -0.00 0.41 0.19 -0.10 30 1 -0.18 -0.11 -0.09 -0.18 0.33 0.00 -0.18 -0.08 -0.19 22 23 24 A A A Frequencies -- 883.9187 885.5189 922.9792 Red. masses -- 1.5912 1.5028 1.9324 Frc consts -- 0.7325 0.6943 0.9699 IR Inten -- 1.2283 0.6061 0.7569 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 -0.07 -0.01 -0.07 0.02 -0.03 -0.01 -0.05 2 6 -0.01 -0.02 -0.02 0.02 0.02 -0.02 0.04 0.05 -0.02 3 6 -0.02 0.05 0.09 0.10 0.04 0.06 0.02 -0.11 0.05 4 6 0.06 0.05 -0.07 -0.04 0.03 0.02 -0.08 -0.04 -0.10 5 6 -0.03 -0.07 0.03 -0.09 -0.02 -0.10 -0.07 0.08 0.05 6 6 -0.04 0.00 -0.01 -0.01 -0.01 0.03 0.07 0.01 -0.02 7 6 -0.02 0.01 -0.00 0.01 -0.00 0.03 0.05 -0.03 -0.02 8 1 0.04 -0.07 -0.01 0.04 0.23 -0.04 -0.10 0.03 0.04 9 1 0.05 -0.09 0.01 -0.07 -0.13 -0.10 -0.05 0.23 0.03 10 1 0.07 0.17 0.01 -0.03 -0.07 -0.09 -0.12 -0.31 -0.00 11 1 -0.12 -0.02 0.04 0.19 0.15 -0.09 -0.00 0.05 0.01 12 1 -0.12 -0.12 0.08 0.29 -0.29 -0.19 -0.03 -0.11 0.07 13 1 -0.07 -0.14 0.00 -0.01 0.17 0.36 0.00 0.22 0.11 14 6 0.00 -0.00 0.02 0.01 0.01 -0.01 -0.04 0.04 0.06 15 6 -0.00 -0.01 0.03 -0.01 0.02 -0.01 0.09 -0.01 0.05 16 1 0.16 0.02 -0.09 -0.05 -0.03 0.04 0.41 -0.16 -0.10 17 1 -0.25 0.12 -0.06 0.09 -0.07 0.02 -0.17 0.00 -0.08 18 1 0.14 -0.01 -0.10 -0.12 0.01 0.04 -0.00 -0.02 -0.13 19 1 -0.22 0.08 -0.06 0.09 -0.04 0.02 -0.18 0.05 -0.01 20 1 0.13 -0.00 -0.00 -0.07 0.01 0.02 -0.08 0.05 0.04 21 1 -0.02 0.02 -0.12 -0.04 0.08 0.04 -0.16 -0.08 -0.16 22 1 -0.11 -0.27 0.17 0.12 -0.33 0.10 -0.10 0.03 0.09 23 1 -0.21 0.11 -0.20 -0.04 0.10 -0.30 0.17 -0.14 0.10 24 1 -0.22 -0.11 0.09 -0.14 -0.01 0.06 0.00 -0.04 0.02 25 6 -0.00 -0.02 -0.02 0.00 0.01 -0.02 0.01 0.05 -0.02 26 1 0.19 -0.06 0.06 -0.04 0.01 0.06 -0.30 0.09 0.02 27 1 0.06 0.05 0.07 0.13 -0.07 0.07 0.17 -0.20 0.02 28 1 -0.14 0.13 0.02 -0.14 0.05 0.04 -0.06 -0.09 0.04 29 1 -0.14 -0.13 0.10 0.11 -0.13 -0.03 -0.13 -0.06 0.02 30 1 0.33 0.16 0.17 -0.10 -0.01 -0.04 0.08 0.04 0.06 25 26 27 A A A Frequencies -- 962.7822 969.4543 996.7248 Red. masses -- 1.7404 1.6988 1.7914 Frc consts -- 0.9505 0.9407 1.0486 IR Inten -- 0.9402 0.5947 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.06 -0.06 0.10 0.01 -0.01 -0.03 0.01 2 6 -0.01 0.07 -0.02 -0.09 -0.02 0.03 -0.03 0.01 0.03 3 6 -0.03 0.07 0.04 0.00 0.07 -0.03 0.07 0.05 -0.02 4 6 0.01 0.02 0.01 0.03 -0.06 0.00 -0.08 -0.06 0.00 5 6 0.04 -0.08 0.03 -0.02 0.02 0.03 0.10 0.06 -0.03 6 6 0.03 -0.06 -0.02 0.07 0.04 -0.03 -0.04 -0.03 0.04 7 6 0.04 0.08 -0.05 0.07 -0.07 -0.01 -0.06 0.04 0.01 8 1 -0.08 -0.17 0.07 -0.11 0.10 0.03 0.09 -0.11 -0.02 9 1 0.06 0.41 0.14 -0.09 0.19 -0.02 0.07 -0.19 0.02 10 1 -0.02 0.00 0.13 -0.15 -0.43 -0.05 0.12 0.34 0.04 11 1 0.03 -0.28 0.01 0.07 0.16 -0.05 -0.11 -0.15 0.09 12 1 -0.12 -0.00 0.07 0.01 0.02 0.02 -0.01 0.14 -0.01 13 1 -0.01 -0.18 -0.14 -0.02 0.02 0.05 0.20 0.21 -0.26 14 6 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.11 0.01 -0.01 15 6 -0.01 -0.01 0.01 0.01 0.02 0.01 0.12 -0.01 0.02 16 1 -0.00 0.03 -0.02 0.08 -0.07 -0.01 0.31 -0.19 -0.03 17 1 -0.05 0.04 -0.00 0.00 -0.05 -0.02 0.07 -0.11 -0.05 18 1 0.05 -0.00 -0.01 -0.11 0.01 -0.01 -0.08 -0.02 -0.06 19 1 -0.06 -0.01 -0.05 -0.00 -0.01 -0.00 -0.14 0.05 -0.01 20 1 0.06 -0.00 0.03 -0.11 -0.01 -0.06 -0.30 0.02 -0.14 21 1 -0.04 0.01 -0.03 0.11 -0.21 0.00 -0.05 -0.03 0.02 22 1 -0.07 -0.09 0.07 -0.02 -0.04 -0.00 0.02 -0.09 0.02 23 1 -0.13 0.10 -0.11 -0.01 0.08 -0.13 0.23 0.05 -0.25 24 1 -0.16 0.19 0.02 -0.24 0.08 0.08 -0.17 -0.01 0.09 25 6 0.08 0.00 -0.05 0.03 -0.11 -0.01 0.01 -0.04 -0.00 26 1 -0.10 0.01 0.12 0.49 -0.18 0.07 0.18 -0.07 0.03 27 1 0.37 -0.25 0.11 -0.03 0.17 0.06 0.00 0.06 0.03 28 1 -0.18 0.01 0.07 -0.06 0.18 -0.01 -0.04 0.07 0.00 29 1 0.10 0.02 -0.07 -0.09 0.23 0.00 0.01 -0.07 0.01 30 1 -0.27 -0.14 -0.12 -0.09 0.10 -0.01 -0.03 -0.05 -0.00 28 29 30 A A A Frequencies -- 1025.4209 1041.4770 1057.7348 Red. masses -- 1.5477 1.6718 1.9616 Frc consts -- 0.9588 1.0684 1.2930 IR Inten -- 0.2120 1.3087 1.0858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.00 0.00 -0.02 -0.00 -0.01 -0.01 -0.03 2 6 0.02 -0.06 -0.04 0.04 -0.00 0.05 -0.02 0.02 0.04 3 6 0.07 -0.01 0.02 0.08 -0.05 -0.04 0.03 -0.02 -0.03 4 6 -0.05 0.05 -0.00 -0.09 0.08 0.00 -0.07 -0.05 -0.10 5 6 -0.01 -0.04 -0.03 0.00 -0.06 0.02 0.02 0.06 -0.03 6 6 0.03 -0.07 0.05 -0.02 -0.06 -0.04 0.01 0.00 0.04 7 6 0.03 0.05 -0.05 0.03 0.04 0.04 -0.03 0.01 -0.02 8 1 -0.07 -0.18 0.05 0.01 0.28 -0.00 -0.00 -0.18 0.01 9 1 0.07 0.33 0.12 -0.06 0.00 -0.06 0.06 0.01 0.05 10 1 -0.01 -0.00 0.13 -0.03 -0.09 -0.09 0.04 0.12 0.07 11 1 0.09 -0.32 0.06 -0.18 0.12 -0.00 -0.15 -0.10 0.13 12 1 -0.04 -0.23 0.02 -0.09 -0.00 0.04 -0.09 -0.18 0.07 13 1 0.06 0.09 -0.01 0.04 -0.02 -0.12 0.16 0.28 -0.12 14 6 -0.00 0.01 0.01 -0.03 0.08 0.01 0.17 -0.04 0.09 15 6 0.00 -0.00 0.00 0.02 -0.06 -0.02 -0.12 0.05 -0.01 16 1 0.00 0.00 -0.00 -0.16 0.16 0.00 -0.20 0.05 0.05 17 1 -0.00 0.01 0.00 0.05 0.11 0.05 -0.05 0.04 0.03 18 1 0.03 -0.00 -0.00 0.33 -0.05 0.04 -0.16 0.06 0.07 19 1 -0.01 0.01 0.00 -0.08 -0.04 -0.05 0.40 0.02 0.23 20 1 0.03 0.01 0.03 0.21 0.07 0.27 0.28 -0.04 0.06 21 1 -0.12 0.17 -0.01 -0.16 0.08 -0.04 -0.02 -0.04 -0.07 22 1 0.20 -0.13 -0.03 0.11 0.06 -0.06 -0.20 0.05 0.06 23 1 0.02 0.01 -0.07 0.24 -0.08 0.01 0.29 -0.05 -0.12 24 1 0.13 -0.27 -0.05 -0.04 0.24 0.03 -0.17 -0.01 0.11 25 6 -0.06 -0.01 0.05 -0.04 -0.03 -0.03 0.01 -0.02 -0.03 26 1 0.08 -0.01 -0.12 0.21 -0.08 0.08 0.10 -0.05 0.07 27 1 -0.32 0.20 -0.10 -0.01 0.11 0.06 0.09 -0.01 0.06 28 1 0.18 -0.03 -0.06 -0.18 0.19 0.01 -0.11 0.08 0.02 29 1 -0.00 -0.02 0.00 -0.15 0.28 0.01 -0.09 -0.05 0.03 30 1 -0.18 0.38 0.01 0.07 -0.16 -0.00 0.08 -0.03 0.04 31 32 33 A A A Frequencies -- 1068.2269 1072.5716 1097.5607 Red. masses -- 1.5088 2.1589 1.2669 Frc consts -- 1.0144 1.4633 0.8992 IR Inten -- 0.9933 0.1736 0.9174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.00 0.01 -0.01 0.02 -0.05 0.00 2 6 0.07 -0.05 0.03 -0.15 0.06 0.01 0.01 0.03 -0.01 3 6 -0.01 -0.00 -0.00 0.06 -0.02 -0.02 0.01 -0.01 0.01 4 6 0.04 0.02 -0.04 -0.02 0.05 -0.01 -0.01 0.05 0.01 5 6 -0.00 -0.00 -0.01 -0.03 -0.05 0.01 0.01 -0.02 -0.01 6 6 -0.01 0.01 0.03 0.05 0.16 0.02 -0.03 0.05 0.01 7 6 0.02 -0.00 -0.03 -0.04 -0.09 -0.06 0.02 -0.02 -0.02 8 1 -0.06 -0.08 0.03 -0.03 -0.38 -0.00 -0.07 -0.06 0.02 9 1 0.01 0.15 0.04 0.06 -0.04 0.06 -0.01 0.11 0.02 10 1 -0.03 -0.08 0.04 0.01 0.02 0.08 -0.05 -0.12 0.02 11 1 -0.14 -0.03 0.09 0.11 0.06 0.00 -0.32 0.10 0.13 12 1 -0.08 -0.16 0.06 -0.13 -0.19 0.09 -0.16 -0.23 0.11 13 1 -0.03 -0.03 0.03 -0.11 -0.17 0.10 -0.02 -0.06 -0.02 14 6 -0.11 -0.01 0.06 -0.06 0.06 0.03 0.02 -0.08 -0.02 15 6 0.06 -0.01 -0.08 0.03 -0.05 -0.05 0.00 0.06 0.03 16 1 -0.21 -0.00 0.11 -0.19 0.11 0.04 0.18 -0.14 -0.01 17 1 0.42 -0.14 0.07 0.19 0.02 0.06 -0.08 -0.08 -0.05 18 1 -0.00 -0.01 0.14 0.23 -0.04 0.08 -0.26 0.04 -0.05 19 1 0.15 0.17 0.24 -0.02 0.02 0.04 0.04 0.06 0.03 20 1 -0.15 0.00 -0.20 0.06 0.06 0.13 -0.11 -0.06 -0.24 21 1 0.35 0.16 0.20 -0.02 0.19 0.04 -0.12 0.39 0.05 22 1 -0.23 0.04 0.09 0.13 0.01 -0.07 0.27 -0.04 -0.10 23 1 -0.11 0.01 0.07 0.25 -0.04 -0.10 -0.06 0.00 0.03 24 1 -0.05 -0.07 0.09 -0.18 -0.07 0.05 0.15 0.28 -0.12 25 6 -0.04 0.03 -0.05 0.09 -0.02 0.05 -0.01 -0.02 0.01 26 1 -0.05 0.02 0.08 -0.03 0.00 -0.06 0.08 -0.03 -0.01 27 1 0.10 -0.03 0.06 0.03 -0.09 -0.04 -0.06 0.06 -0.01 28 1 -0.23 0.11 0.03 0.25 -0.19 -0.00 0.04 0.03 -0.02 29 1 -0.06 0.05 0.02 0.10 -0.26 -0.00 -0.05 0.14 0.00 30 1 0.04 0.09 0.04 0.12 -0.22 0.00 0.11 -0.26 -0.01 34 35 36 A A A Frequencies -- 1135.6403 1137.8869 1187.8718 Red. masses -- 2.3116 1.6752 1.5412 Frc consts -- 1.7565 1.2780 1.2813 IR Inten -- 0.8371 0.8390 1.6826 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.06 0.01 -0.07 0.03 0.00 0.04 -0.01 2 6 -0.10 0.16 -0.02 0.12 0.02 -0.03 -0.02 -0.05 0.07 3 6 -0.06 -0.06 0.02 -0.03 0.03 0.03 0.01 -0.02 -0.09 4 6 0.09 -0.01 -0.02 -0.03 -0.06 0.01 -0.04 0.09 0.03 5 6 -0.03 0.06 -0.04 0.06 0.02 -0.02 0.00 -0.02 0.05 6 6 -0.08 -0.15 0.03 -0.07 0.11 0.03 0.01 -0.03 -0.03 7 6 0.06 0.07 0.03 0.02 -0.05 -0.04 0.00 0.01 0.02 8 1 -0.04 0.25 0.03 -0.10 -0.14 0.03 0.04 0.10 -0.01 9 1 -0.05 0.20 -0.01 -0.01 0.14 0.02 -0.02 -0.05 -0.02 10 1 -0.04 -0.10 -0.02 -0.07 -0.18 0.04 0.01 0.01 -0.04 11 1 -0.11 -0.22 0.06 -0.01 0.15 -0.01 0.24 -0.08 -0.12 12 1 0.18 0.09 -0.13 0.06 0.25 -0.07 0.00 0.15 0.01 13 1 -0.12 -0.08 0.18 -0.15 -0.34 0.06 -0.18 -0.32 0.10 14 6 -0.02 -0.00 0.02 0.01 0.03 -0.00 0.01 -0.08 -0.04 15 6 0.01 -0.00 -0.03 -0.01 -0.02 0.01 0.01 0.05 0.04 16 1 -0.08 0.02 0.03 -0.01 0.05 -0.02 0.15 -0.10 -0.00 17 1 0.10 -0.03 0.02 -0.06 0.05 0.00 -0.08 -0.07 -0.05 18 1 -0.00 0.00 0.04 0.08 -0.01 -0.02 -0.21 0.04 -0.06 19 1 -0.03 0.04 0.02 0.01 -0.04 -0.02 0.02 0.04 0.00 20 1 -0.02 0.00 -0.07 0.05 0.02 0.10 0.04 -0.07 -0.12 21 1 0.08 0.27 0.06 -0.22 0.15 -0.04 -0.06 0.35 0.09 22 1 -0.13 0.12 0.02 -0.27 -0.01 0.14 -0.08 0.15 -0.07 23 1 0.30 -0.12 -0.00 0.30 -0.01 -0.19 0.36 -0.08 -0.07 24 1 -0.15 0.23 -0.01 0.12 -0.06 -0.02 -0.19 -0.31 0.20 25 6 0.05 -0.06 0.06 -0.06 -0.02 -0.01 0.01 0.02 -0.04 26 1 0.20 -0.06 -0.07 0.14 -0.05 0.00 -0.09 0.02 0.07 27 1 -0.09 0.07 -0.03 -0.12 0.15 0.01 0.14 -0.09 0.04 28 1 0.27 -0.07 -0.04 -0.09 0.15 -0.02 -0.14 -0.00 0.04 29 1 -0.03 -0.27 0.03 0.21 -0.26 -0.03 0.01 -0.06 0.01 30 1 0.05 0.20 0.05 -0.18 0.20 -0.02 -0.03 0.15 0.02 37 38 39 A A A Frequencies -- 1200.6761 1208.6276 1283.2584 Red. masses -- 2.0841 2.2573 1.4511 Frc consts -- 1.7702 1.9428 1.4079 IR Inten -- 0.7991 1.0493 1.3447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.02 -0.11 -0.05 -0.11 -0.00 0.00 0.02 2 6 0.03 0.05 -0.09 0.10 0.09 0.07 -0.02 -0.05 -0.03 3 6 0.01 -0.01 0.08 -0.05 -0.05 -0.02 -0.05 0.05 0.02 4 6 -0.01 0.03 -0.12 0.06 0.03 0.08 0.05 -0.09 -0.00 5 6 0.01 0.00 0.12 -0.07 -0.01 -0.01 -0.01 0.08 -0.01 6 6 0.07 -0.02 -0.12 0.14 0.01 0.06 0.05 -0.02 -0.02 7 6 -0.05 0.01 0.06 -0.08 0.01 -0.03 -0.02 0.01 0.03 8 1 0.14 0.13 -0.06 0.09 -0.26 -0.04 0.06 0.07 -0.02 9 1 -0.02 -0.26 -0.06 0.11 -0.14 0.07 -0.00 -0.10 -0.01 10 1 0.06 0.16 -0.10 0.08 0.26 0.08 0.02 0.06 -0.04 11 1 0.34 0.00 -0.24 0.33 -0.05 -0.01 -0.04 -0.19 0.05 12 1 -0.15 0.07 0.17 0.03 -0.15 -0.02 -0.11 -0.22 0.10 13 1 -0.08 -0.16 -0.04 -0.04 0.05 0.16 -0.15 -0.13 0.17 14 6 -0.03 -0.05 0.09 0.00 0.01 -0.06 0.02 0.06 -0.01 15 6 0.01 0.04 -0.05 0.00 -0.01 0.02 -0.02 -0.06 0.01 16 1 -0.09 -0.06 0.07 0.06 0.01 -0.03 -0.04 0.11 -0.05 17 1 0.21 -0.11 0.02 -0.10 0.03 -0.02 -0.09 0.12 0.03 18 1 -0.13 0.03 0.10 0.03 -0.01 -0.06 0.20 -0.05 -0.03 19 1 0.08 0.18 0.22 -0.07 -0.07 -0.13 0.17 -0.10 0.01 20 1 0.06 -0.05 -0.15 -0.08 0.01 0.01 -0.32 0.07 -0.05 21 1 -0.11 0.09 -0.16 0.11 0.06 0.13 -0.11 0.39 0.05 22 1 -0.07 -0.11 0.13 -0.09 0.12 -0.01 0.02 -0.03 -0.00 23 1 0.02 0.01 -0.09 0.03 -0.07 0.15 0.26 0.03 -0.22 24 1 0.15 0.13 -0.15 0.17 0.28 -0.00 0.14 -0.14 -0.08 25 6 -0.02 -0.04 0.04 -0.05 -0.06 -0.04 0.01 0.02 -0.01 26 1 0.14 -0.04 -0.08 0.24 -0.11 0.07 -0.05 0.02 0.00 27 1 -0.17 0.13 -0.03 -0.02 0.16 0.08 0.04 -0.06 -0.01 28 1 0.12 0.04 -0.05 -0.16 0.23 -0.02 -0.04 -0.02 0.01 29 1 0.03 0.01 -0.04 -0.27 -0.12 0.00 -0.15 0.38 0.01 30 1 -0.15 -0.03 -0.06 0.06 0.02 0.06 0.02 -0.11 -0.02 40 41 42 A A A Frequencies -- 1294.3224 1312.5979 1318.3226 Red. masses -- 1.3320 1.2999 1.2082 Frc consts -- 1.3147 1.3195 1.2372 IR Inten -- 1.3075 2.3874 0.8380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.05 0.02 -0.05 0.03 0.04 -0.07 -0.02 2 6 0.01 0.04 -0.05 0.00 -0.05 -0.08 -0.02 -0.03 0.03 3 6 0.02 -0.03 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 4 6 -0.01 0.04 0.03 0.01 0.02 0.05 -0.03 0.01 -0.04 5 6 -0.00 -0.02 0.03 -0.02 -0.00 -0.02 0.02 0.01 0.02 6 6 -0.02 0.01 -0.08 0.06 -0.01 0.02 0.02 -0.03 0.01 7 6 0.01 -0.00 0.02 -0.03 0.00 -0.03 -0.02 0.00 -0.03 8 1 0.01 0.07 -0.00 0.02 -0.09 -0.02 0.01 -0.09 -0.02 9 1 -0.05 -0.03 -0.04 0.06 -0.00 0.05 0.04 0.03 0.04 10 1 0.00 -0.02 -0.07 0.02 0.09 0.05 0.03 0.09 0.04 11 1 -0.07 0.05 -0.06 -0.16 0.26 0.07 0.06 0.38 -0.08 12 1 -0.21 -0.26 0.17 0.00 -0.07 -0.01 -0.02 0.06 0.02 13 1 0.14 0.21 -0.14 -0.00 0.03 0.05 -0.05 -0.11 0.00 14 6 0.01 0.02 -0.07 0.00 -0.02 -0.01 -0.00 0.02 -0.01 15 6 -0.01 -0.03 0.05 0.01 0.04 -0.02 -0.01 -0.03 0.03 16 1 0.10 0.04 -0.06 -0.00 -0.05 0.04 0.03 0.04 -0.04 17 1 -0.17 0.08 -0.01 0.07 -0.08 -0.02 -0.09 0.06 0.02 18 1 0.09 -0.03 -0.10 -0.13 0.03 0.02 0.11 -0.03 -0.04 19 1 0.24 -0.12 -0.01 -0.32 0.04 -0.15 0.32 -0.02 0.14 20 1 -0.17 0.02 -0.01 0.27 -0.03 0.10 -0.22 0.02 -0.05 21 1 0.41 0.07 0.30 0.09 -0.04 0.08 0.02 -0.00 -0.02 22 1 -0.36 0.04 0.17 -0.33 0.03 0.15 0.22 -0.01 -0.10 23 1 0.02 -0.04 0.04 0.29 -0.04 -0.12 -0.12 0.02 0.05 24 1 -0.11 -0.06 0.02 -0.22 0.13 -0.02 -0.23 0.33 0.06 25 6 -0.01 -0.01 0.03 0.01 0.02 0.04 0.02 0.02 0.02 26 1 0.04 -0.01 -0.05 -0.08 0.05 -0.10 -0.09 0.04 -0.01 27 1 -0.07 0.04 -0.02 -0.09 -0.03 -0.07 -0.02 -0.02 -0.03 28 1 0.08 -0.00 -0.02 0.10 -0.08 0.01 0.05 -0.07 0.02 29 1 0.19 -0.18 -0.02 -0.14 0.44 0.00 -0.09 0.09 0.01 30 1 -0.10 0.01 -0.04 -0.10 0.10 -0.01 -0.21 0.50 0.02 43 44 45 A A A Frequencies -- 1325.1934 1349.5297 1353.7473 Red. masses -- 1.3180 1.2928 1.2897 Frc consts -- 1.3637 1.3873 1.3925 IR Inten -- 2.5008 4.3424 1.0117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.02 -0.01 0.01 0.00 0.02 0.02 2 6 -0.02 -0.01 -0.05 -0.07 -0.00 0.04 -0.00 0.02 -0.01 3 6 0.06 -0.00 0.02 -0.06 0.01 0.07 -0.02 -0.00 -0.02 4 6 -0.05 0.02 -0.05 0.01 0.02 -0.03 0.08 0.00 0.01 5 6 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.04 -0.06 0.05 6 6 -0.00 -0.02 0.08 -0.01 -0.02 0.00 -0.03 -0.06 0.02 7 6 0.00 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.05 8 1 -0.03 -0.05 0.01 -0.02 -0.02 -0.00 -0.05 -0.07 -0.01 9 1 0.05 0.06 0.05 0.01 0.05 0.02 0.04 0.13 0.06 10 1 -0.01 -0.00 0.08 0.01 0.03 0.02 0.02 0.07 0.08 11 1 0.13 -0.00 0.03 0.02 0.20 -0.05 0.13 0.52 -0.14 12 1 0.25 0.43 -0.20 -0.01 -0.01 0.01 0.08 0.12 -0.04 13 1 -0.07 -0.13 0.06 0.07 0.10 -0.06 0.23 0.37 -0.19 14 6 -0.03 0.00 -0.04 -0.06 -0.00 -0.04 0.03 -0.01 0.03 15 6 -0.00 -0.01 0.04 0.00 0.02 0.02 -0.01 -0.02 -0.02 16 1 0.10 0.01 -0.04 0.09 -0.05 -0.01 -0.08 0.02 0.01 17 1 -0.10 0.01 -0.01 0.01 -0.06 -0.01 0.01 0.04 0.01 18 1 0.05 -0.01 -0.08 -0.02 0.01 -0.04 0.04 -0.01 0.05 19 1 0.38 -0.02 0.16 0.14 0.00 0.06 -0.09 0.04 -0.01 20 1 -0.00 -0.00 0.03 0.29 -0.01 0.15 -0.30 0.01 -0.14 21 1 0.15 0.03 0.07 0.33 -0.12 0.12 -0.25 0.26 -0.12 22 1 -0.25 -0.03 0.16 0.24 -0.09 -0.06 -0.07 0.08 -0.00 23 1 -0.08 0.02 -0.02 0.37 -0.04 -0.18 0.10 -0.01 -0.06 24 1 0.05 0.05 -0.10 0.52 -0.11 -0.20 0.04 -0.23 0.02 25 6 -0.00 -0.00 0.02 -0.00 0.00 -0.05 -0.00 -0.00 -0.01 26 1 0.01 0.01 -0.06 0.06 -0.03 0.09 0.03 -0.01 0.01 27 1 -0.05 -0.01 -0.03 0.13 -0.06 0.05 0.03 -0.01 0.02 28 1 0.05 -0.01 -0.01 -0.08 -0.00 -0.00 -0.02 0.02 -0.00 29 1 -0.15 0.22 0.01 0.01 -0.00 0.01 0.05 0.01 0.00 30 1 0.22 -0.39 -0.01 -0.06 0.12 -0.01 0.04 -0.14 -0.01 46 47 48 A A A Frequencies -- 1383.4815 1392.7524 1400.5413 Red. masses -- 1.3497 1.3871 1.4529 Frc consts -- 1.5221 1.5852 1.6791 IR Inten -- 2.8887 1.0496 3.8140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.00 0.02 -0.04 0.04 -0.08 -0.01 2 6 0.03 -0.04 0.00 -0.05 -0.11 0.03 0.01 0.07 -0.03 3 6 -0.01 0.03 -0.01 0.02 0.01 0.01 -0.03 -0.03 0.02 4 6 0.00 -0.12 -0.02 -0.02 0.05 0.01 -0.03 0.07 0.01 5 6 0.01 0.02 0.04 0.00 -0.03 0.01 0.05 0.01 -0.02 6 6 -0.08 0.01 0.02 -0.04 0.04 0.01 -0.10 0.04 0.05 7 6 0.02 -0.01 -0.00 0.02 -0.00 0.01 0.03 -0.00 -0.01 8 1 -0.06 0.03 0.03 -0.03 0.01 0.03 -0.11 0.00 0.05 9 1 -0.04 0.05 -0.02 -0.04 -0.00 -0.04 -0.03 0.02 -0.04 10 1 -0.00 -0.03 0.02 -0.02 -0.07 -0.02 -0.02 -0.06 0.06 11 1 0.48 -0.05 -0.23 0.18 -0.21 -0.06 0.48 -0.15 -0.17 12 1 -0.12 -0.04 0.11 0.00 0.03 -0.01 -0.14 -0.14 0.10 13 1 0.12 0.19 -0.08 0.07 0.07 -0.07 0.02 -0.05 -0.03 14 6 -0.02 0.02 -0.02 0.07 -0.01 0.03 0.04 -0.01 0.01 15 6 -0.01 0.02 -0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.01 16 1 0.07 -0.06 -0.01 -0.10 0.05 0.02 -0.05 0.03 0.01 17 1 0.07 -0.07 0.01 -0.02 0.07 0.01 -0.02 0.04 -0.00 18 1 0.01 0.02 -0.01 -0.02 -0.01 0.05 -0.01 -0.01 0.01 19 1 -0.08 -0.05 -0.08 -0.20 0.02 -0.09 -0.07 0.04 -0.02 20 1 0.36 -0.00 0.20 -0.33 0.01 -0.17 -0.23 0.00 -0.09 21 1 0.08 0.44 0.21 0.05 -0.09 -0.00 0.13 -0.35 -0.03 22 1 0.09 -0.06 -0.04 -0.22 -0.02 0.13 0.10 0.04 -0.05 23 1 -0.09 0.03 0.04 0.24 -0.00 -0.14 0.07 -0.04 -0.02 24 1 -0.19 0.23 0.04 0.26 0.56 -0.24 -0.07 -0.32 0.07 25 6 0.01 0.01 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.01 26 1 -0.07 0.03 -0.03 -0.06 0.03 0.04 0.03 -0.01 -0.05 27 1 -0.04 0.00 -0.03 -0.00 -0.07 -0.06 0.01 0.01 0.03 28 1 0.01 -0.02 0.02 -0.05 -0.10 0.05 0.04 0.06 -0.03 29 1 -0.08 0.01 0.01 -0.02 -0.16 0.01 -0.23 0.43 0.02 30 1 0.09 -0.06 0.01 0.03 0.09 0.01 0.03 -0.03 -0.00 49 50 51 A A A Frequencies -- 1407.9774 1420.2898 1423.0398 Red. masses -- 1.5602 1.5618 1.4553 Frc consts -- 1.8223 1.8563 1.7363 IR Inten -- 0.3968 0.4854 0.9680 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.04 -0.10 0.00 -0.03 0.01 0.01 2 6 -0.07 0.04 0.02 -0.07 0.06 0.02 0.06 0.00 -0.02 3 6 0.09 -0.00 -0.02 0.06 -0.01 -0.02 -0.07 -0.00 0.04 4 6 -0.09 -0.05 -0.01 -0.01 -0.03 -0.02 -0.08 -0.01 -0.08 5 6 0.05 0.08 -0.01 -0.04 -0.07 0.03 -0.02 -0.03 0.03 6 6 -0.01 -0.09 0.02 0.02 0.10 -0.02 0.04 0.01 -0.01 7 6 -0.01 0.01 -0.02 -0.01 -0.05 0.02 -0.01 -0.00 0.00 8 1 -0.00 -0.02 -0.02 0.03 0.18 -0.05 0.05 0.01 -0.02 9 1 0.05 0.04 0.05 -0.05 0.11 0.05 0.03 -0.00 0.03 10 1 0.01 0.06 0.06 0.09 0.11 -0.04 0.00 0.01 -0.01 11 1 0.06 0.39 -0.09 -0.09 -0.31 0.09 -0.15 -0.03 0.09 12 1 -0.12 -0.12 0.10 0.10 0.29 -0.10 0.17 0.27 -0.12 13 1 -0.18 -0.31 0.11 0.12 0.21 -0.03 -0.02 -0.03 -0.02 14 6 0.06 0.01 0.02 0.02 0.01 0.01 0.09 0.01 0.03 15 6 0.01 -0.00 -0.02 -0.02 0.01 -0.01 -0.02 -0.01 -0.02 16 1 -0.08 0.04 0.02 0.05 -0.05 -0.03 -0.01 0.02 -0.04 17 1 0.01 0.04 -0.00 0.07 -0.02 0.03 0.08 0.05 0.06 18 1 -0.08 0.00 0.04 0.08 0.01 0.03 0.04 -0.00 0.06 19 1 -0.35 -0.02 -0.20 -0.10 -0.03 -0.07 -0.30 -0.02 -0.18 20 1 -0.03 0.01 0.01 0.01 0.00 -0.02 -0.20 0.02 -0.08 21 1 0.17 0.10 0.20 0.01 0.27 0.10 0.46 0.11 0.30 22 1 -0.18 -0.03 0.11 -0.13 0.07 0.06 0.38 -0.05 -0.16 23 1 -0.32 0.05 0.12 -0.26 0.04 0.04 0.11 -0.02 -0.06 24 1 0.33 -0.12 -0.12 0.24 -0.19 -0.07 -0.21 -0.03 0.11 25 6 -0.00 -0.01 -0.02 0.03 -0.03 -0.02 -0.03 0.01 0.01 26 1 0.06 -0.03 0.06 -0.11 -0.01 0.04 0.10 -0.00 -0.03 27 1 0.07 -0.00 0.04 -0.03 0.11 -0.01 0.05 -0.05 0.05 28 1 -0.02 -0.01 -0.01 -0.12 0.09 0.03 0.12 -0.03 -0.05 29 1 -0.03 -0.07 0.04 -0.11 0.28 0.00 0.09 -0.02 -0.04 30 1 -0.02 -0.03 -0.04 -0.16 0.35 0.02 0.05 -0.07 0.03 52 53 54 A A A Frequencies -- 1438.6513 1439.1321 1441.8465 Red. masses -- 1.2367 1.2475 1.2473 Frc consts -- 1.5080 1.5223 1.5278 IR Inten -- 1.7472 2.3723 2.0150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.00 2 6 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 3 6 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 4 6 -0.01 0.01 -0.00 0.01 -0.00 0.02 -0.00 0.03 0.02 5 6 0.01 0.02 -0.01 0.00 -0.00 -0.01 0.02 0.02 -0.02 6 6 -0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.02 0.01 7 6 -0.02 -0.11 -0.01 -0.01 -0.06 -0.00 -0.01 -0.04 -0.01 8 1 -0.01 0.45 -0.13 -0.00 0.23 -0.06 -0.01 0.16 -0.05 9 1 -0.05 0.42 0.20 -0.04 0.20 0.09 -0.01 0.16 0.08 10 1 0.26 0.38 0.07 0.13 0.19 0.02 0.09 0.14 0.04 11 1 0.01 0.01 0.00 0.03 -0.07 0.00 0.01 0.06 -0.01 12 1 0.02 -0.08 0.00 -0.03 -0.03 0.01 -0.08 -0.07 0.04 13 1 -0.04 -0.07 -0.03 0.01 0.01 0.01 -0.04 -0.08 0.07 14 6 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.01 0.01 15 6 0.05 -0.02 0.00 -0.01 0.00 0.00 -0.12 0.04 0.00 16 1 -0.17 0.12 0.09 0.03 -0.02 -0.01 0.39 -0.25 -0.21 17 1 -0.18 0.10 -0.08 0.02 -0.02 0.00 0.43 -0.22 0.19 18 1 -0.22 -0.02 -0.00 0.03 0.00 -0.01 0.50 0.05 -0.01 19 1 0.02 0.00 0.01 0.04 -0.00 0.02 -0.02 0.00 -0.01 20 1 0.01 0.00 0.01 0.03 -0.00 0.00 -0.08 -0.01 -0.05 21 1 0.04 -0.08 -0.00 -0.10 0.01 -0.05 -0.03 -0.13 -0.05 22 1 0.07 -0.04 -0.02 -0.08 0.03 0.02 -0.03 0.00 0.01 23 1 0.08 -0.01 -0.00 -0.06 0.02 0.01 0.06 -0.01 -0.01 24 1 -0.06 0.04 0.02 -0.01 0.04 0.00 -0.01 0.03 -0.01 25 6 0.04 -0.02 0.01 -0.11 0.07 -0.01 0.02 -0.01 0.00 26 1 -0.19 0.02 -0.04 0.50 -0.04 0.06 -0.10 0.01 -0.02 27 1 -0.13 0.13 -0.08 0.32 -0.34 0.19 -0.07 0.06 -0.05 28 1 -0.13 0.12 0.06 0.37 -0.31 -0.16 -0.08 0.06 0.04 29 1 0.03 -0.08 -0.00 -0.06 0.02 0.01 0.01 -0.07 0.01 30 1 0.04 -0.10 -0.00 -0.04 0.03 -0.02 0.03 -0.09 -0.01 55 56 57 A A A Frequencies -- 1509.0790 1510.7749 1519.9220 Red. masses -- 1.0889 1.0901 1.0626 Frc consts -- 1.4610 1.4659 1.4463 IR Inten -- 0.2812 1.4360 0.2640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 3 6 0.02 -0.03 0.03 0.00 -0.04 0.04 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 5 6 -0.00 0.02 0.01 0.03 -0.03 -0.04 0.00 0.00 -0.00 6 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 7 6 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 8 1 -0.11 0.01 0.05 0.10 -0.01 -0.04 0.01 -0.04 0.01 9 1 -0.05 -0.02 -0.06 0.02 0.06 0.05 -0.07 0.04 -0.03 10 1 0.03 0.06 0.06 -0.01 -0.02 -0.08 0.03 0.03 -0.08 11 1 0.02 0.02 -0.02 -0.01 0.03 -0.00 -0.02 -0.02 0.01 12 1 0.13 -0.14 -0.02 -0.41 0.27 0.09 -0.01 0.01 0.00 13 1 -0.05 -0.08 -0.17 0.08 0.15 0.46 0.00 0.01 0.02 14 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.03 -0.04 15 6 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 0.02 0.02 16 1 0.02 0.05 -0.03 -0.07 -0.14 0.12 -0.16 0.05 0.10 17 1 0.04 -0.02 0.02 -0.13 -0.03 -0.09 -0.03 -0.32 -0.12 18 1 -0.02 -0.00 -0.05 0.06 0.01 0.08 0.13 0.00 -0.29 19 1 -0.00 -0.03 -0.01 0.01 -0.03 -0.01 -0.08 0.57 0.13 20 1 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.29 -0.03 0.53 21 1 -0.01 -0.01 0.01 0.03 -0.03 0.00 0.01 0.03 0.01 22 1 -0.00 0.36 -0.03 0.06 0.42 -0.07 0.00 -0.01 0.00 23 1 -0.16 0.05 -0.32 -0.15 0.05 -0.40 -0.01 0.00 0.02 24 1 0.02 0.02 -0.01 -0.02 0.02 0.01 0.01 0.01 -0.00 25 6 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 1 0.07 -0.01 0.08 -0.01 -0.00 0.05 -0.01 -0.00 0.01 27 1 -0.07 -0.01 -0.08 -0.04 0.03 -0.02 0.01 0.01 0.01 28 1 -0.07 -0.12 0.06 -0.03 -0.05 0.02 0.01 0.00 -0.01 29 1 0.41 0.19 -0.28 -0.05 -0.07 0.05 0.04 0.01 -0.02 30 1 0.34 0.14 0.38 -0.04 -0.06 -0.06 0.03 0.01 0.03 58 59 60 A A A Frequencies -- 1524.7491 1527.6098 1528.2561 Red. masses -- 1.0671 1.0466 1.0496 Frc consts -- 1.4617 1.4390 1.4444 IR Inten -- 0.5318 2.7743 13.1081 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.00 2 6 0.01 -0.01 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.01 3 6 0.00 -0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.01 0.01 0.02 0.00 -0.00 0.00 0.00 -0.01 -0.01 6 6 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.02 7 6 -0.01 0.00 -0.02 -0.02 0.01 -0.03 0.01 0.00 -0.03 8 1 -0.01 0.15 -0.04 0.15 0.25 -0.15 -0.30 0.23 0.07 9 1 0.20 -0.14 0.11 0.40 -0.16 0.28 0.13 -0.25 -0.03 10 1 -0.08 -0.10 0.24 -0.17 -0.20 0.31 -0.02 0.01 0.47 11 1 -0.01 -0.04 0.00 -0.00 -0.05 -0.01 -0.03 -0.02 0.00 12 1 0.18 -0.13 -0.03 -0.01 -0.01 0.01 -0.10 0.07 0.02 13 1 -0.03 -0.05 -0.21 0.01 0.02 -0.01 0.02 0.04 0.11 14 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 15 6 -0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 16 1 0.04 0.21 -0.12 -0.03 -0.01 0.03 -0.12 -0.25 0.20 17 1 0.14 -0.02 0.08 -0.02 -0.06 -0.03 -0.19 -0.12 -0.15 18 1 -0.10 -0.02 -0.18 0.03 0.00 -0.04 0.19 0.02 0.10 19 1 -0.02 0.06 0.01 -0.01 0.04 0.01 0.02 -0.05 -0.01 20 1 0.01 -0.01 0.06 -0.02 -0.00 0.04 -0.02 0.01 -0.04 21 1 -0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 22 1 0.02 0.28 -0.03 0.02 -0.01 -0.01 -0.02 -0.17 0.02 23 1 -0.10 0.03 -0.27 -0.02 -0.00 0.03 0.08 -0.02 0.14 24 1 -0.04 0.03 0.00 0.03 -0.03 0.01 -0.01 0.02 -0.01 25 6 -0.00 -0.01 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.02 26 1 -0.13 -0.02 0.31 0.25 0.01 -0.22 -0.13 -0.01 0.22 27 1 0.02 0.28 0.13 -0.16 -0.34 -0.29 0.07 0.23 0.16 28 1 0.12 -0.14 -0.05 -0.28 -0.03 0.16 0.15 -0.06 -0.08 29 1 -0.22 -0.11 0.16 0.01 -0.01 -0.00 0.12 0.04 -0.08 30 1 -0.19 -0.08 -0.22 -0.01 0.03 0.00 0.08 0.05 0.10 61 62 63 A A A Frequencies -- 1529.7526 1531.0485 1534.2586 Red. masses -- 1.0561 1.0566 1.0639 Frc consts -- 1.4562 1.4592 1.4756 IR Inten -- 3.2999 4.1609 9.5019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 2 6 0.01 0.02 -0.02 -0.02 -0.02 0.00 -0.00 -0.00 0.00 3 6 -0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 4 6 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 5 6 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.02 -0.02 6 6 -0.01 0.00 0.01 -0.03 0.00 0.01 0.00 -0.01 -0.01 7 6 -0.02 0.00 0.01 -0.04 0.01 0.00 0.00 -0.00 -0.01 8 1 0.27 -0.06 -0.11 0.45 0.03 -0.22 -0.11 0.10 0.02 9 1 0.06 0.13 0.13 0.27 0.11 0.31 0.05 -0.09 -0.00 10 1 -0.04 -0.08 -0.21 -0.14 -0.21 -0.16 -0.01 0.01 0.18 11 1 0.04 -0.00 -0.01 0.05 -0.01 -0.03 -0.02 -0.01 0.00 12 1 -0.04 0.02 0.01 -0.01 -0.04 0.01 -0.23 0.15 0.05 13 1 0.01 0.01 0.04 0.01 0.01 -0.03 0.06 0.10 0.26 14 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.03 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 -0.01 16 1 0.02 -0.03 -0.00 -0.01 -0.02 0.01 0.24 0.21 -0.29 17 1 -0.01 0.06 0.01 -0.01 -0.01 -0.01 0.21 0.41 0.25 18 1 -0.01 0.00 0.07 0.02 0.00 0.00 -0.31 -0.03 0.15 19 1 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.25 0.08 20 1 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.06 -0.03 0.23 21 1 0.01 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 -0.02 22 1 -0.01 -0.20 0.02 -0.04 -0.01 0.01 -0.02 -0.08 0.01 23 1 0.08 -0.03 0.19 0.02 0.00 -0.00 0.03 -0.01 0.07 24 1 -0.05 -0.04 0.01 0.02 0.04 -0.02 0.01 0.01 -0.01 25 6 0.02 0.02 -0.03 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 26 1 0.10 -0.06 0.54 -0.22 0.03 -0.10 -0.03 0.00 -0.00 27 1 -0.20 0.23 -0.12 0.22 0.13 0.27 0.04 0.02 0.04 28 1 -0.11 -0.51 0.13 0.26 0.27 -0.18 0.04 0.03 -0.03 29 1 0.05 0.08 -0.05 0.17 0.09 -0.11 0.11 0.03 -0.07 30 1 0.07 -0.02 0.06 0.15 0.06 0.16 0.08 0.04 0.09 64 65 66 A A A Frequencies -- 1540.3329 2996.3446 2997.8146 Red. masses -- 1.0652 1.0695 1.0758 Frc consts -- 1.4890 5.6575 5.6963 IR Inten -- 1.4324 8.3683 5.0392 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 -0.04 -0.01 -0.01 -0.01 2 6 0.00 -0.00 0.00 0.01 0.00 0.02 -0.00 -0.00 -0.01 3 6 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.03 4 6 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.03 0.02 -0.05 5 6 -0.01 0.02 0.02 -0.00 0.00 -0.00 0.00 0.01 0.02 6 6 -0.00 0.00 0.00 0.01 0.00 0.03 -0.00 -0.00 -0.01 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 9 1 0.00 0.01 0.01 -0.03 -0.01 0.03 0.00 0.00 -0.00 10 1 -0.01 -0.01 -0.03 0.04 -0.02 0.00 -0.01 0.00 0.00 11 1 0.00 -0.02 0.00 -0.16 -0.06 -0.35 0.05 0.02 0.10 12 1 0.19 -0.15 -0.04 0.02 0.01 0.04 -0.12 -0.05 -0.26 13 1 -0.06 -0.09 -0.22 0.01 -0.01 0.00 0.10 -0.05 0.01 14 6 0.00 -0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.01 15 6 -0.00 0.00 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 0.11 -0.44 0.10 -0.00 -0.00 -0.00 0.00 0.00 0.01 17 1 -0.18 0.33 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 18 1 0.10 0.03 0.59 0.00 0.01 0.00 -0.00 -0.01 0.00 19 1 0.03 0.22 0.06 -0.03 -0.02 0.06 0.06 0.04 -0.11 20 1 -0.08 -0.02 0.24 0.00 0.01 -0.00 -0.00 0.00 0.00 21 1 0.02 0.02 0.02 0.06 0.03 -0.11 -0.39 -0.20 0.64 22 1 -0.00 0.12 -0.01 0.00 -0.00 0.01 -0.16 -0.06 -0.35 23 1 -0.05 0.01 -0.10 0.00 0.03 0.01 0.04 0.20 0.03 24 1 -0.00 0.00 0.00 -0.12 -0.05 -0.26 0.05 0.02 0.11 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 0.00 0.00 -0.02 0.01 0.03 0.00 -0.00 -0.01 -0.00 27 1 -0.00 -0.01 -0.01 -0.02 -0.01 0.03 0.00 0.00 -0.00 28 1 -0.01 0.01 0.00 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 29 1 -0.06 -0.03 0.05 0.36 0.15 0.71 0.09 0.04 0.19 30 1 -0.05 -0.02 -0.06 0.15 0.07 -0.20 0.07 0.04 -0.09 67 68 69 A A A Frequencies -- 3003.2723 3010.8845 3014.0382 Red. masses -- 1.0776 1.0778 1.0693 Frc consts -- 5.7263 5.7569 5.7235 IR Inten -- 3.4901 45.3485 17.0759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 2 6 0.02 0.01 0.04 -0.02 -0.01 -0.04 -0.02 -0.01 -0.04 3 6 -0.01 0.00 -0.03 0.01 0.00 0.02 -0.01 0.03 -0.03 4 6 0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.01 5 6 0.01 0.01 0.03 0.01 -0.00 0.00 0.00 0.02 0.03 6 6 -0.02 -0.01 -0.05 -0.02 -0.01 -0.04 0.01 0.00 0.02 7 6 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 8 1 -0.02 -0.01 -0.04 -0.03 -0.01 -0.07 0.02 0.01 0.05 9 1 0.02 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 11 1 0.25 0.09 0.55 0.21 0.07 0.46 -0.11 -0.04 -0.24 12 1 -0.15 -0.07 -0.35 -0.02 -0.01 -0.05 -0.18 -0.08 -0.42 13 1 0.06 -0.03 0.01 -0.05 0.03 -0.00 0.17 -0.10 0.02 14 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.01 18 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 19 1 0.00 0.00 -0.01 0.04 0.03 -0.09 0.02 0.01 -0.03 20 1 -0.00 -0.00 0.00 -0.00 -0.11 0.00 0.00 0.03 0.00 21 1 -0.01 -0.00 0.02 0.22 0.12 -0.36 -0.04 -0.02 0.06 22 1 0.16 0.05 0.33 -0.11 -0.03 -0.23 0.21 0.07 0.45 23 1 -0.02 -0.10 -0.02 0.01 0.03 0.01 -0.07 -0.37 -0.05 24 1 -0.21 -0.10 -0.49 0.20 0.09 0.45 0.19 0.09 0.44 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 26 1 0.01 0.04 0.00 -0.00 -0.02 -0.00 0.01 0.03 0.01 27 1 -0.02 -0.02 0.03 0.01 0.00 -0.01 -0.01 -0.01 0.02 28 1 0.01 0.00 0.02 -0.02 -0.01 -0.05 -0.05 -0.02 -0.10 29 1 0.04 0.02 0.09 0.12 0.05 0.24 0.03 0.02 0.06 30 1 0.03 0.02 -0.04 0.20 0.10 -0.25 0.05 0.02 -0.06 70 71 72 A A A Frequencies -- 3023.3138 3030.3960 3034.2624 Red. masses -- 1.0674 1.0655 1.0358 Frc consts -- 5.7486 5.7650 5.6186 IR Inten -- 67.1188 21.0398 52.6793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.01 0.02 -0.02 0.01 0.01 0.01 -0.00 0.00 -0.00 4 6 0.02 0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 6 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.03 0.01 8 1 -0.07 -0.03 -0.16 0.01 0.00 0.02 -0.17 -0.08 -0.38 9 1 -0.06 -0.03 0.08 0.02 0.01 -0.02 -0.23 -0.12 0.26 10 1 0.09 -0.05 0.01 -0.03 0.02 -0.00 0.31 -0.18 0.03 11 1 0.09 0.03 0.20 0.03 0.01 0.06 -0.01 -0.00 -0.02 12 1 0.24 0.11 0.55 -0.04 -0.02 -0.10 -0.03 -0.01 -0.06 13 1 -0.23 0.13 -0.03 0.02 -0.01 0.00 0.01 -0.01 0.00 14 6 -0.00 -0.02 0.00 0.01 -0.06 -0.03 0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 16 1 0.02 0.01 0.03 -0.05 -0.04 -0.08 -0.00 -0.00 -0.00 17 1 0.02 0.02 -0.04 -0.01 -0.01 0.03 -0.00 -0.00 0.00 18 1 0.00 -0.07 0.00 0.00 -0.04 0.00 -0.00 0.00 -0.00 19 1 0.02 0.01 -0.04 -0.19 -0.15 0.37 -0.00 -0.00 0.00 20 1 0.00 0.17 0.00 0.03 0.85 0.01 0.00 0.01 0.00 21 1 -0.18 -0.10 0.30 0.03 0.02 -0.05 -0.00 0.00 0.00 22 1 0.14 0.05 0.29 -0.07 -0.02 -0.15 0.03 0.01 0.06 23 1 -0.05 -0.26 -0.04 -0.01 -0.07 -0.01 -0.01 -0.03 -0.00 24 1 0.05 0.02 0.12 0.02 0.01 0.03 0.01 0.01 0.03 25 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.01 26 1 0.02 0.08 0.01 -0.00 -0.02 -0.00 -0.07 -0.39 -0.05 27 1 -0.05 -0.03 0.06 0.01 0.01 -0.01 0.25 0.13 -0.29 28 1 -0.05 -0.02 -0.12 0.01 0.00 0.02 0.20 0.07 0.42 29 1 0.05 0.02 0.10 -0.01 -0.00 -0.01 0.00 0.00 0.01 30 1 0.12 0.06 -0.14 0.03 0.01 -0.03 -0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 3035.9227 3043.1729 3048.4204 Red. masses -- 1.0384 1.0386 1.0983 Frc consts -- 5.6388 5.6670 6.0133 IR Inten -- 49.3719 20.1789 33.6817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 0.01 -0.07 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 3 6 -0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.03 0.02 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 7 6 -0.01 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 8 1 0.18 0.08 0.39 0.01 0.00 0.02 -0.03 -0.01 -0.06 9 1 0.24 0.12 -0.28 0.02 0.01 -0.02 0.02 0.01 -0.02 10 1 -0.34 0.19 -0.03 -0.02 0.01 -0.00 0.01 -0.00 0.00 11 1 0.02 0.01 0.05 0.01 0.00 0.02 0.05 0.02 0.11 12 1 0.06 0.03 0.15 0.04 0.02 0.10 -0.01 -0.00 -0.01 13 1 -0.05 0.03 -0.01 0.06 -0.04 0.00 -0.08 0.05 -0.01 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 15 6 -0.00 0.00 0.00 0.05 -0.01 -0.01 -0.00 0.00 -0.00 16 1 0.03 0.02 0.04 -0.27 -0.19 -0.40 0.01 0.01 0.02 17 1 0.02 0.02 -0.04 -0.29 -0.20 0.57 0.00 0.00 -0.00 18 1 0.00 -0.05 0.00 -0.00 0.50 -0.02 0.00 -0.03 0.00 19 1 0.03 0.02 -0.05 0.04 0.03 -0.08 0.05 0.04 -0.10 20 1 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 21 1 -0.04 -0.02 0.06 -0.02 -0.01 0.04 0.01 0.01 -0.02 22 1 0.05 0.02 0.11 0.00 0.00 -0.00 -0.09 -0.02 -0.18 23 1 -0.01 -0.08 -0.01 -0.01 -0.08 -0.01 -0.07 -0.40 -0.04 24 1 0.02 0.01 0.05 -0.00 -0.00 -0.01 0.03 0.01 0.06 25 6 -0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 -0.06 -0.34 -0.04 -0.00 -0.02 -0.00 0.00 0.02 0.01 27 1 0.22 0.11 -0.25 0.01 0.01 -0.01 0.01 0.01 -0.02 28 1 0.17 0.06 0.36 0.01 0.00 0.02 -0.02 -0.01 -0.04 29 1 0.06 0.02 0.11 0.01 0.00 0.01 0.16 0.07 0.29 30 1 0.03 0.02 -0.04 0.01 0.00 -0.01 -0.49 -0.25 0.57 76 77 78 A A A Frequencies -- 3054.6898 3066.0672 3067.8093 Red. masses -- 1.0991 1.0960 1.0962 Frc consts -- 6.0428 6.0704 6.0783 IR Inten -- 55.5632 41.7231 37.6373 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 0.00 -0.01 -0.00 0.00 -0.01 2 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 3 6 -0.02 -0.06 -0.04 -0.00 -0.01 -0.00 0.00 0.01 0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 5 6 0.01 -0.01 0.00 -0.07 0.03 -0.03 0.02 -0.01 0.00 6 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 7 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 8 1 -0.01 -0.01 -0.03 -0.04 -0.02 -0.09 -0.00 0.00 -0.00 9 1 0.02 0.01 -0.02 0.01 0.00 -0.01 0.02 0.01 -0.02 10 1 -0.00 0.00 0.00 -0.06 0.03 -0.00 -0.01 0.01 -0.00 11 1 0.03 0.01 0.07 0.06 0.02 0.13 0.03 0.01 0.06 12 1 -0.00 -0.00 -0.01 0.11 0.07 0.29 -0.01 -0.01 -0.04 13 1 -0.13 0.08 -0.01 0.75 -0.44 0.05 -0.21 0.12 -0.02 14 6 0.00 -0.01 -0.00 0.01 0.01 -0.01 0.03 0.05 -0.06 15 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.02 0.02 16 1 -0.03 -0.02 -0.05 0.03 0.01 0.04 -0.07 -0.06 -0.10 17 1 -0.03 -0.02 0.06 0.06 0.04 -0.12 0.05 0.03 -0.10 18 1 -0.00 0.00 -0.00 -0.00 0.08 -0.00 -0.00 0.21 -0.00 19 1 -0.01 -0.01 0.02 -0.08 -0.06 0.16 -0.34 -0.24 0.69 20 1 0.01 0.14 0.01 0.00 -0.05 -0.00 -0.01 -0.41 -0.02 21 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.04 0.11 22 1 0.17 0.04 0.38 0.02 0.00 0.05 -0.00 0.00 0.00 23 1 0.12 0.72 0.08 0.01 0.06 0.01 -0.01 -0.07 -0.01 24 1 0.09 0.04 0.20 0.02 0.01 0.06 0.04 0.02 0.08 25 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.01 -0.05 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 27 1 0.02 0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.03 28 1 -0.04 -0.02 -0.09 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 29 1 0.09 0.04 0.16 0.03 0.01 0.06 0.02 0.01 0.04 30 1 -0.21 -0.11 0.25 -0.07 -0.03 0.08 -0.02 -0.01 0.03 79 80 81 A A A Frequencies -- 3098.2902 3099.2296 3103.6286 Red. masses -- 1.1016 1.1012 1.1024 Frc consts -- 6.2304 6.2321 6.2567 IR Inten -- 12.7858 80.2058 18.5505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 7 6 0.02 -0.01 0.06 -0.02 0.01 -0.06 0.06 -0.01 -0.03 8 1 -0.21 -0.10 -0.46 0.22 0.11 0.48 0.01 -0.00 -0.01 9 1 0.21 0.10 -0.22 -0.21 -0.11 0.22 -0.32 -0.18 0.37 10 1 -0.26 0.15 -0.01 0.28 -0.17 0.01 -0.45 0.27 -0.04 11 1 -0.03 -0.01 -0.07 0.04 0.02 0.10 -0.00 0.00 0.00 12 1 -0.01 -0.00 -0.03 0.01 0.01 0.04 -0.00 -0.00 -0.01 13 1 -0.03 0.02 -0.00 0.05 -0.03 0.00 -0.02 0.01 -0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.01 -0.03 -0.02 -0.04 -0.01 -0.00 -0.01 17 1 -0.01 -0.00 0.01 0.03 0.02 -0.06 -0.01 -0.01 0.02 18 1 0.00 -0.02 0.00 -0.00 0.04 -0.00 0.00 -0.04 0.00 19 1 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.01 20 1 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 0.01 0.00 0.03 0.02 0.00 0.04 0.00 0.00 0.01 23 1 0.01 0.03 0.00 0.01 0.04 0.00 0.00 0.02 0.00 24 1 0.04 0.01 0.08 0.04 0.02 0.10 0.00 0.00 0.00 25 6 -0.00 -0.02 -0.06 -0.00 -0.02 -0.06 -0.03 -0.05 0.02 26 1 0.05 0.30 0.02 0.04 0.28 0.02 0.07 0.48 0.06 27 1 -0.23 -0.11 0.24 -0.21 -0.11 0.22 0.29 0.13 -0.33 28 1 0.24 0.08 0.48 0.22 0.07 0.45 0.00 -0.01 0.03 29 1 -0.00 0.00 0.00 0.03 0.01 0.05 0.00 0.00 0.00 30 1 -0.00 -0.00 0.00 -0.04 -0.02 0.05 -0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3104.0938 3107.0893 3114.4770 Red. masses -- 1.1022 1.1014 1.1016 Frc consts -- 6.2572 6.2645 6.2958 IR Inten -- 57.7290 58.5919 50.8345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.06 0.01 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 8 1 -0.01 0.00 0.01 0.02 0.01 0.04 -0.01 -0.00 -0.02 9 1 0.29 0.16 -0.34 -0.02 -0.01 0.02 -0.01 -0.01 0.01 10 1 0.40 -0.24 0.04 0.02 -0.01 0.00 -0.03 0.02 -0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.03 -0.01 -0.00 -0.01 12 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.02 13 1 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.09 0.05 -0.01 14 6 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 -0.02 0.01 15 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.09 -0.03 -0.09 -0.01 16 1 0.01 0.01 0.02 0.37 0.26 0.52 0.25 0.15 0.36 17 1 -0.01 -0.00 0.01 -0.30 -0.19 0.55 0.10 0.05 -0.22 18 1 -0.00 0.01 -0.00 0.00 -0.15 -0.01 -0.02 0.81 -0.04 19 1 0.00 0.00 -0.00 -0.10 -0.07 0.19 0.05 0.03 -0.09 20 1 0.00 0.00 0.00 -0.00 -0.06 -0.00 0.00 0.16 0.00 21 1 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.01 0.00 -0.01 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 24 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.00 -0.00 -0.01 25 6 -0.03 -0.06 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 0.08 0.52 0.07 -0.00 -0.00 -0.00 0.00 0.01 0.00 27 1 0.32 0.15 -0.36 -0.03 -0.01 0.03 0.01 0.00 -0.01 28 1 -0.00 -0.01 0.02 0.02 0.01 0.03 -0.00 -0.00 -0.00 29 1 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 30 1 0.02 0.01 -0.03 -0.01 -0.00 0.01 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 140.15650 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1239.058402 1714.166522 2586.231339 X 0.999949 -0.009622 0.003042 Y 0.009615 0.999951 0.002343 Z -0.003064 -0.002314 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06990 0.05053 0.03349 Rotational constants (GHZ): 1.45654 1.05284 0.69783 Zero-point vibrational energy 745755.0 (Joules/Mol) 178.23971 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.22 160.67 203.21 223.02 331.53 (Kelvin) 344.20 351.39 367.59 392.30 471.14 515.98 539.05 622.42 639.75 667.60 717.41 936.89 1103.54 1152.63 1202.55 1242.15 1271.76 1274.06 1327.96 1385.23 1394.83 1434.06 1475.35 1498.45 1521.84 1536.94 1543.19 1579.14 1633.93 1637.17 1709.08 1727.51 1738.95 1846.32 1862.24 1888.54 1896.77 1906.66 1941.67 1947.74 1990.52 2003.86 2015.07 2025.77 2043.48 2047.44 2069.90 2070.59 2074.50 2171.23 2173.67 2186.83 2193.77 2197.89 2198.82 2200.97 2202.84 2207.46 2216.20 4311.07 4313.19 4321.04 4331.99 4336.53 4349.87 4360.06 4365.63 4368.02 4378.45 4386.00 4395.02 4411.39 4413.89 4457.75 4459.10 4465.43 4466.10 4470.41 4481.04 Zero-point correction= 0.284043 (Hartree/Particle) Thermal correction to Energy= 0.295399 Thermal correction to Enthalpy= 0.296343 Thermal correction to Gibbs Free Energy= 0.247842 Sum of electronic and zero-point Energies= -392.850395 Sum of electronic and thermal Energies= -392.839040 Sum of electronic and thermal Enthalpies= -392.838095 Sum of electronic and thermal Free Energies= -392.886596 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 185.365 44.294 102.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.724 Rotational 0.889 2.981 30.086 Vibrational 183.588 38.332 31.268 Vibration 1 0.597 1.972 4.370 Vibration 2 0.607 1.940 3.240 Vibration 3 0.615 1.912 2.787 Vibration 4 0.620 1.897 2.610 Vibration 5 0.652 1.795 1.876 Vibration 6 0.657 1.780 1.809 Vibration 7 0.660 1.772 1.772 Vibration 8 0.666 1.754 1.692 Vibration 9 0.676 1.724 1.579 Vibration 10 0.711 1.621 1.273 Vibration 11 0.733 1.558 1.128 Vibration 12 0.746 1.524 1.061 Vibration 13 0.793 1.399 0.850 Vibration 14 0.804 1.373 0.812 Vibration 15 0.822 1.330 0.755 Vibration 16 0.854 1.253 0.662 Q Log10(Q) Ln(Q) Total Bot 0.100184-113 -113.999201 -262.492860 Total V=0 0.448149D+17 16.651422 38.341317 Vib (Bot) 0.183094-127 -127.737326 -294.126063 Vib (Bot) 1 0.329225D+01 0.517493 1.191572 Vib (Bot) 2 0.183338D+01 0.263252 0.606161 Vib (Bot) 3 0.143920D+01 0.158122 0.364089 Vib (Bot) 4 0.130619D+01 0.116007 0.267116 Vib (Bot) 5 0.854595D+00 -0.068240 -0.157128 Vib (Bot) 6 0.819907D+00 -0.086236 -0.198565 Vib (Bot) 7 0.801298D+00 -0.096206 -0.221523 Vib (Bot) 8 0.761902D+00 -0.118101 -0.271938 Vib (Bot) 9 0.707821D+00 -0.150077 -0.345565 Vib (Bot) 10 0.571489D+00 -0.242992 -0.559510 Vib (Bot) 11 0.511555D+00 -0.291108 -0.670300 Vib (Bot) 12 0.484377D+00 -0.314817 -0.724893 Vib (Bot) 13 0.401948D+00 -0.395830 -0.911433 Vib (Bot) 14 0.387336D+00 -0.411913 -0.948464 Vib (Bot) 15 0.365349D+00 -0.437292 -1.006903 Vib (Bot) 16 0.330012D+00 -0.481471 -1.108627 Vib (V=0) 0.819024D+03 2.913297 6.708114 Vib (V=0) 1 0.383001D+01 0.583199 1.342866 Vib (V=0) 2 0.240034D+01 0.380272 0.875609 Vib (V=0) 3 0.202358D+01 0.306121 0.704869 Vib (V=0) 4 0.189862D+01 0.278438 0.641127 Vib (V=0) 5 0.149012D+01 0.173220 0.398855 Vib (V=0) 6 0.146034D+01 0.164453 0.378667 Vib (V=0) 7 0.144450D+01 0.159717 0.367762 Vib (V=0) 8 0.141131D+01 0.149624 0.344521 Vib (V=0) 9 0.136661D+01 0.135644 0.312332 Vib (V=0) 10 0.125934D+01 0.100144 0.230589 Vib (V=0) 11 0.121532D+01 0.084692 0.195011 Vib (V=0) 12 0.119615D+01 0.077785 0.179106 Vib (V=0) 13 0.114153D+01 0.057488 0.132370 Vib (V=0) 14 0.113248D+01 0.054030 0.124408 Vib (V=0) 15 0.111926D+01 0.048930 0.112665 Vib (V=0) 16 0.109909D+01 0.041033 0.094482 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.652189D+08 7.814374 17.993261 Rotational 0.838980D+06 5.923752 13.639942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011387 -0.000016015 -0.000019463 2 6 0.000020334 0.000017047 0.000021453 3 6 -0.000011503 0.000007517 -0.000018091 4 6 -0.000004287 0.000016085 -0.000010056 5 6 -0.000018961 0.000008409 0.000024928 6 6 0.000017874 0.000012803 0.000022616 7 6 0.000004932 -0.000014921 0.000007640 8 1 -0.000003371 0.000004650 -0.000004499 9 1 0.000002705 0.000002249 -0.000002313 10 1 -0.000006153 -0.000000017 0.000000603 11 1 -0.000002562 -0.000004661 -0.000010041 12 1 0.000005630 -0.000001810 -0.000007150 13 1 0.000001619 -0.000004894 -0.000003704 14 6 -0.000015820 -0.000049813 -0.000006376 15 6 0.000010415 -0.000023240 -0.000009035 16 1 0.000001960 0.000008854 -0.000004285 17 1 -0.000005998 0.000005871 -0.000000992 18 1 -0.000001460 0.000007633 -0.000000577 19 1 0.000005762 0.000013884 0.000009173 20 1 -0.000003907 0.000009200 -0.000000900 21 1 -0.000005116 0.000004273 0.000005562 22 1 0.000004754 0.000001566 0.000002312 23 1 0.000002552 -0.000004200 -0.000005260 24 1 -0.000004290 -0.000007957 0.000001435 25 6 0.000012820 -0.000000032 -0.000013933 26 1 -0.000003615 0.000000311 -0.000001724 27 1 0.000002131 -0.000000806 0.000004871 28 1 -0.000005781 -0.000001421 0.000005029 29 1 0.000000253 0.000007416 0.000006670 30 1 0.000010472 0.000002016 0.000006107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049813 RMS 0.000010874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040921 RMS 0.000006332 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 --- 0.00133 0.00261 0.00264 0.00280 0.00453 Eigenvalues --- 0.00516 0.00609 0.01596 0.01708 0.03431 Eigenvalues --- 0.03683 0.03777 0.03886 0.03967 0.04029 Eigenvalues --- 0.04071 0.04179 0.04220 0.04316 0.04406 Eigenvalues --- 0.04550 0.04682 0.04724 0.04768 0.04784 Eigenvalues --- 0.04795 0.04803 0.05025 0.05201 0.06070 Eigenvalues --- 0.06532 0.07067 0.07384 0.07493 0.07835 Eigenvalues --- 0.08082 0.08677 0.11076 0.11672 0.12229 Eigenvalues --- 0.12544 0.12581 0.12585 0.13418 0.14474 Eigenvalues --- 0.14701 0.15076 0.15390 0.15617 0.16224 Eigenvalues --- 0.19033 0.19162 0.20047 0.21700 0.23473 Eigenvalues --- 0.24209 0.24350 0.26850 0.27175 0.27438 Eigenvalues --- 0.28666 0.29142 0.29860 0.30635 0.32035 Eigenvalues --- 0.32173 0.32256 0.32422 0.32453 0.32580 Eigenvalues --- 0.32768 0.33081 0.33245 0.33332 0.33352 Eigenvalues --- 0.33487 0.33495 0.33528 0.33559 0.33719 Eigenvalues --- 0.33920 0.34390 0.34439 0.34639 Angle between quadratic step and forces= 59.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016128 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90831 -0.00000 0.00000 0.00003 0.00003 2.90834 R2 2.90861 -0.00000 0.00000 0.00001 0.00001 2.90862 R3 2.08340 -0.00001 0.00000 -0.00003 -0.00003 2.08336 R4 2.07743 -0.00001 0.00000 -0.00004 -0.00004 2.07739 R5 2.91076 -0.00002 0.00000 -0.00010 -0.00010 2.91066 R6 2.08021 -0.00000 0.00000 -0.00001 -0.00001 2.08019 R7 2.89788 -0.00000 0.00000 -0.00001 -0.00001 2.89787 R8 2.91883 -0.00001 0.00000 -0.00006 -0.00006 2.91877 R9 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 R10 2.07694 -0.00001 0.00000 -0.00001 -0.00001 2.07693 R11 2.91982 -0.00002 0.00000 -0.00009 -0.00009 2.91972 R12 2.92018 -0.00003 0.00000 -0.00012 -0.00012 2.92006 R13 2.08034 -0.00000 0.00000 -0.00001 -0.00001 2.08033 R14 2.91103 -0.00002 0.00000 -0.00007 -0.00007 2.91096 R15 2.08039 0.00001 0.00000 0.00003 0.00003 2.08042 R16 2.07422 -0.00000 0.00000 -0.00001 -0.00001 2.07421 R17 2.89810 -0.00000 0.00000 0.00001 0.00001 2.89810 R18 2.08055 -0.00001 0.00000 -0.00002 -0.00002 2.08053 R19 2.07476 -0.00000 0.00000 -0.00002 -0.00002 2.07474 R20 2.07276 -0.00000 0.00000 -0.00000 -0.00000 2.07275 R21 2.07273 -0.00000 0.00000 -0.00000 -0.00000 2.07273 R22 2.89783 0.00000 0.00000 0.00004 0.00004 2.89787 R23 2.07431 -0.00000 0.00000 -0.00001 -0.00001 2.07430 R24 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 R25 2.07135 0.00000 0.00000 0.00002 0.00002 2.07137 R26 2.07370 -0.00001 0.00000 -0.00002 -0.00002 2.07368 R27 2.07067 0.00000 0.00000 0.00000 0.00000 2.07067 R28 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 R29 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 R30 2.07480 -0.00000 0.00000 -0.00001 -0.00001 2.07479 A1 1.97163 -0.00000 0.00000 0.00000 0.00000 1.97163 A2 1.89930 -0.00000 0.00000 -0.00005 -0.00005 1.89925 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.89881 0.00000 0.00000 -0.00001 -0.00001 1.89880 A5 1.91794 0.00000 0.00000 -0.00000 -0.00000 1.91794 A6 1.85437 0.00000 0.00000 0.00006 0.00006 1.85443 A7 1.92156 -0.00000 0.00000 -0.00003 -0.00003 1.92154 A8 1.88053 0.00000 0.00000 0.00004 0.00004 1.88057 A9 1.94721 -0.00000 0.00000 -0.00006 -0.00006 1.94715 A10 1.88986 0.00000 0.00000 0.00007 0.00007 1.88993 A11 1.94356 0.00000 0.00000 0.00004 0.00004 1.94361 A12 1.87859 -0.00000 0.00000 -0.00006 -0.00006 1.87853 A13 1.98535 0.00000 0.00000 0.00000 0.00000 1.98535 A14 1.88756 0.00000 0.00000 0.00004 0.00004 1.88760 A15 1.91704 -0.00000 0.00000 0.00003 0.00003 1.91707 A16 1.89730 -0.00000 0.00000 -0.00004 -0.00004 1.89726 A17 1.91697 0.00000 0.00000 0.00002 0.00002 1.91699 A18 1.85471 -0.00000 0.00000 -0.00005 -0.00005 1.85466 A19 1.90996 0.00000 0.00000 -0.00004 -0.00004 1.90992 A20 1.95637 0.00001 0.00000 0.00011 0.00011 1.95648 A21 1.87283 -0.00000 0.00000 -0.00003 -0.00003 1.87280 A22 1.98792 -0.00001 0.00000 -0.00001 -0.00001 1.98791 A23 1.87467 0.00000 0.00000 0.00006 0.00006 1.87473 A24 1.85598 -0.00000 0.00000 -0.00009 -0.00009 1.85589 A25 1.98397 0.00000 0.00000 -0.00001 -0.00001 1.98396 A26 1.89135 0.00000 0.00000 0.00003 0.00003 1.89138 A27 1.92967 0.00000 0.00000 0.00007 0.00007 1.92974 A28 1.88771 -0.00000 0.00000 -0.00002 -0.00002 1.88769 A29 1.91675 0.00000 0.00000 0.00001 0.00001 1.91676 A30 1.84877 -0.00000 0.00000 -0.00009 -0.00009 1.84868 A31 1.92341 -0.00000 0.00000 0.00002 0.00002 1.92343 A32 1.94685 -0.00000 0.00000 -0.00004 -0.00004 1.94681 A33 1.87971 0.00000 0.00000 0.00002 0.00002 1.87972 A34 1.94281 0.00000 0.00000 0.00000 0.00000 1.94281 A35 1.89072 0.00000 0.00000 0.00009 0.00009 1.89081 A36 1.87779 -0.00000 0.00000 -0.00008 -0.00008 1.87771 A37 1.93646 0.00001 0.00000 0.00009 0.00009 1.93655 A38 1.94296 0.00000 0.00000 0.00000 0.00000 1.94297 A39 1.94354 -0.00000 0.00000 -0.00002 -0.00002 1.94352 A40 1.87834 -0.00000 0.00000 -0.00001 -0.00001 1.87833 A41 1.87802 -0.00000 0.00000 0.00001 0.00001 1.87803 A42 1.88160 -0.00000 0.00000 -0.00007 -0.00007 1.88152 A43 1.99701 -0.00004 0.00000 -0.00019 -0.00019 1.99681 A44 1.92903 0.00002 0.00000 0.00021 0.00021 1.92924 A45 1.88426 0.00002 0.00000 0.00012 0.00012 1.88438 A46 1.90499 0.00000 0.00000 -0.00008 -0.00008 1.90491 A47 1.89630 0.00001 0.00000 -0.00001 -0.00001 1.89629 A48 1.84581 -0.00001 0.00000 -0.00004 -0.00004 1.84577 A49 1.93621 0.00001 0.00000 0.00006 0.00006 1.93627 A50 1.93929 0.00000 0.00000 0.00003 0.00003 1.93931 A51 1.95646 0.00000 0.00000 0.00002 0.00002 1.95648 A52 1.87835 -0.00001 0.00000 -0.00004 -0.00004 1.87831 A53 1.87303 -0.00001 0.00000 -0.00010 -0.00010 1.87293 A54 1.87700 -0.00000 0.00000 0.00001 0.00001 1.87702 A55 1.94331 -0.00000 0.00000 -0.00000 -0.00000 1.94331 A56 1.94295 0.00000 0.00000 -0.00001 -0.00001 1.94294 A57 1.93639 0.00001 0.00000 0.00010 0.00010 1.93649 A58 1.88169 -0.00000 0.00000 -0.00007 -0.00007 1.88162 A59 1.87819 -0.00000 0.00000 -0.00001 -0.00001 1.87819 A60 1.87840 -0.00000 0.00000 -0.00001 -0.00001 1.87838 D1 -0.94993 0.00000 0.00000 0.00007 0.00007 -0.94986 D2 1.10768 0.00000 0.00000 0.00016 0.00016 1.10784 D3 -3.11708 -0.00000 0.00000 0.00008 0.00008 -3.11700 D4 1.16084 -0.00000 0.00000 0.00002 0.00002 1.16086 D5 -3.06475 0.00000 0.00000 0.00012 0.00012 -3.06463 D6 -1.00632 -0.00000 0.00000 0.00003 0.00003 -1.00628 D7 -3.09858 0.00000 0.00000 0.00007 0.00007 -3.09851 D8 -1.04098 0.00000 0.00000 0.00016 0.00016 -1.04082 D9 1.01745 -0.00000 0.00000 0.00008 0.00008 1.01753 D10 0.94994 0.00000 0.00000 -0.00009 -0.00009 0.94985 D11 3.11720 -0.00000 0.00000 -0.00011 -0.00011 3.11709 D12 -1.10924 -0.00000 0.00000 -0.00021 -0.00021 -1.10945 D13 -1.16110 0.00000 0.00000 -0.00002 -0.00002 -1.16112 D14 1.00616 0.00000 0.00000 -0.00004 -0.00004 1.00612 D15 3.06290 -0.00000 0.00000 -0.00015 -0.00015 3.06276 D16 3.09857 0.00000 0.00000 -0.00009 -0.00009 3.09848 D17 -1.01736 -0.00000 0.00000 -0.00011 -0.00011 -1.01746 D18 1.03939 -0.00000 0.00000 -0.00021 -0.00021 1.03918 D19 0.95036 0.00000 0.00000 0.00007 0.00007 0.95042 D20 -1.15913 0.00000 0.00000 0.00009 0.00009 -1.15904 D21 3.10695 0.00000 0.00000 0.00011 0.00011 3.10706 D22 -1.10147 -0.00000 0.00000 -0.00001 -0.00001 -1.10148 D23 3.07223 -0.00000 0.00000 0.00001 0.00001 3.07224 D24 1.05512 -0.00000 0.00000 0.00004 0.00004 1.05515 D25 3.11962 -0.00000 0.00000 -0.00000 -0.00000 3.11961 D26 1.01013 -0.00000 0.00000 0.00002 0.00002 1.01015 D27 -1.00698 -0.00000 0.00000 0.00004 0.00004 -1.00694 D28 -3.10855 0.00000 0.00000 0.00011 0.00011 -3.10844 D29 -1.00825 -0.00000 0.00000 0.00001 0.00001 -1.00824 D30 1.08320 -0.00000 0.00000 0.00005 0.00005 1.08325 D31 1.01991 0.00000 0.00000 0.00016 0.00016 1.02008 D32 3.12021 -0.00000 0.00000 0.00006 0.00006 3.12027 D33 -1.07152 0.00000 0.00000 0.00010 0.00010 -1.07142 D34 -1.04896 0.00000 0.00000 0.00009 0.00009 -1.04887 D35 1.05134 -0.00000 0.00000 -0.00001 -0.00001 1.05133 D36 -3.14039 -0.00000 0.00000 0.00003 0.00003 -3.14036 D37 -0.93622 -0.00000 0.00000 -0.00016 -0.00016 -0.93637 D38 1.28667 -0.00000 0.00000 -0.00012 -0.00012 1.28654 D39 -2.96513 -0.00000 0.00000 -0.00019 -0.00019 -2.96532 D40 1.16781 0.00000 0.00000 -0.00013 -0.00013 1.16767 D41 -2.89249 -0.00000 0.00000 -0.00010 -0.00010 -2.89260 D42 -0.86110 -0.00000 0.00000 -0.00017 -0.00017 -0.86127 D43 -3.09284 -0.00000 0.00000 -0.00021 -0.00021 -3.09305 D44 -0.86996 -0.00000 0.00000 -0.00018 -0.00018 -0.87013 D45 1.16143 -0.00000 0.00000 -0.00024 -0.00024 1.16119 D46 0.93439 0.00000 0.00000 0.00010 0.00010 0.93449 D47 -1.16472 0.00000 0.00000 0.00011 0.00011 -1.16461 D48 3.09946 0.00000 0.00000 0.00016 0.00016 3.09962 D49 -1.27063 -0.00001 0.00000 0.00000 0.00000 -1.27063 D50 2.91345 -0.00001 0.00000 0.00001 0.00001 2.91345 D51 0.89444 -0.00000 0.00000 0.00006 0.00006 0.89450 D52 2.96213 -0.00000 0.00000 0.00008 0.00008 2.96221 D53 0.86302 0.00000 0.00000 0.00008 0.00008 0.86310 D54 -1.15599 0.00000 0.00000 0.00013 0.00013 -1.15585 D55 2.95864 0.00000 0.00000 0.00013 0.00013 2.95877 D56 -1.16582 -0.00001 0.00000 0.00005 0.00005 -1.16578 D57 0.84524 0.00000 0.00000 0.00018 0.00018 0.84542 D58 -1.14408 0.00001 0.00000 0.00016 0.00016 -1.14392 D59 1.01464 -0.00000 0.00000 0.00007 0.00007 1.01472 D60 3.02570 0.00001 0.00000 0.00021 0.00021 3.02591 D61 0.91711 0.00000 0.00000 0.00016 0.00016 0.91727 D62 3.07583 -0.00001 0.00000 0.00008 0.00008 3.07591 D63 -1.19629 0.00000 0.00000 0.00022 0.00022 -1.19608 D64 -0.94840 -0.00000 0.00000 -0.00000 -0.00000 -0.94840 D65 -3.11799 -0.00000 0.00000 0.00004 0.00004 -3.11795 D66 1.10398 0.00000 0.00000 0.00008 0.00008 1.10406 D67 1.15277 -0.00000 0.00000 0.00002 0.00002 1.15279 D68 -1.01683 0.00000 0.00000 0.00006 0.00006 -1.01676 D69 -3.07804 0.00000 0.00000 0.00010 0.00010 -3.07793 D70 -3.12044 -0.00001 0.00000 -0.00009 -0.00009 -3.12053 D71 0.99315 -0.00000 0.00000 -0.00005 -0.00005 0.99310 D72 -1.06806 -0.00000 0.00000 -0.00001 -0.00001 -1.06807 D73 -1.08393 0.00000 0.00000 -0.00011 -0.00011 -1.08404 D74 1.00750 0.00000 0.00000 -0.00005 -0.00005 1.00744 D75 3.10784 -0.00000 0.00000 -0.00016 -0.00016 3.10768 D76 1.07237 -0.00000 0.00000 -0.00011 -0.00011 1.07226 D77 -3.11939 0.00000 0.00000 -0.00006 -0.00006 -3.11945 D78 -1.01904 -0.00000 0.00000 -0.00017 -0.00017 -1.01921 D79 3.14136 0.00000 0.00000 -0.00006 -0.00006 3.14130 D80 -1.05040 0.00000 0.00000 -0.00000 -0.00000 -1.05040 D81 1.04994 -0.00000 0.00000 -0.00011 -0.00011 1.04983 D82 -3.06504 -0.00000 0.00000 0.00007 0.00007 -3.06497 D83 -0.97620 0.00000 0.00000 0.00008 0.00008 -0.97612 D84 1.12457 0.00000 0.00000 0.00013 0.00013 1.12470 D85 1.04659 -0.00000 0.00000 -0.00001 -0.00001 1.04658 D86 3.13543 -0.00000 0.00000 0.00000 0.00000 3.13543 D87 -1.04698 -0.00000 0.00000 0.00005 0.00005 -1.04693 D88 -0.95829 0.00000 0.00000 0.00009 0.00009 -0.95821 D89 1.13054 0.00000 0.00000 0.00010 0.00010 1.13064 D90 -3.05187 0.00000 0.00000 0.00015 0.00015 -3.05171 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000814 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-2.553580D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.539 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5392 -DE/DX = 0.0 ! ! R3 R(1,29) 1.1025 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0993 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5403 -DE/DX = 0.0 ! ! R6 R(2,24) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,25) 1.5335 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5446 -DE/DX = 0.0 ! ! R9 R(3,22) 1.101 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0991 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5451 -DE/DX = 0.0 ! ! R12 R(4,14) 1.5453 -DE/DX = 0.0 ! ! R13 R(4,21) 1.1009 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5405 -DE/DX = 0.0 ! ! R15 R(5,12) 1.1009 -DE/DX = 0.0 ! ! R16 R(5,13) 1.0976 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5336 -DE/DX = 0.0 ! ! R18 R(6,11) 1.101 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0979 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0969 -DE/DX = 0.0 ! ! R21 R(7,10) 1.0968 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5335 -DE/DX = 0.0 ! ! R23 R(14,19) 1.0977 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0992 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0961 -DE/DX = 0.0 ! ! R26 R(15,17) 1.0974 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0958 -DE/DX = 0.0 ! ! R28 R(25,26) 1.0968 -DE/DX = 0.0 ! ! R29 R(25,27) 1.0969 -DE/DX = 0.0 ! ! R30 R(25,28) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.966 -DE/DX = 0.0 ! ! A2 A(2,1,29) 108.822 -DE/DX = 0.0 ! ! A3 A(2,1,30) 109.8871 -DE/DX = 0.0 ! ! A4 A(6,1,29) 108.7936 -DE/DX = 0.0 ! ! A5 A(6,1,30) 109.8899 -DE/DX = 0.0 ! ! A6 A(29,1,30) 106.2474 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0975 -DE/DX = 0.0 ! ! A8 A(1,2,24) 107.7463 -DE/DX = 0.0 ! ! A9 A(1,2,25) 111.5671 -DE/DX = 0.0 ! ! A10 A(3,2,24) 108.2812 -DE/DX = 0.0 ! ! A11 A(3,2,25) 111.358 -DE/DX = 0.0 ! ! A12 A(24,2,25) 107.6353 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7524 -DE/DX = 0.0 ! ! A14 A(2,3,22) 108.1493 -DE/DX = 0.0 ! ! A15 A(2,3,23) 109.8384 -DE/DX = 0.0 ! ! A16 A(4,3,22) 108.7071 -DE/DX = 0.0 ! ! A17 A(4,3,23) 109.8345 -DE/DX = 0.0 ! ! A18 A(22,3,23) 106.267 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.4326 -DE/DX = 0.0 ! ! A20 A(3,4,14) 112.092 -DE/DX = 0.0 ! ! A21 A(3,4,21) 107.3052 -DE/DX = 0.0 ! ! A22 A(5,4,14) 113.8995 -DE/DX = 0.0 ! ! A23 A(5,4,21) 107.4108 -DE/DX = 0.0 ! ! A24 A(14,4,21) 106.3397 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.673 -DE/DX = 0.0 ! ! A26 A(4,5,12) 108.3663 -DE/DX = 0.0 ! ! A27 A(4,5,13) 110.5622 -DE/DX = 0.0 ! ! A28 A(6,5,12) 108.1576 -DE/DX = 0.0 ! ! A29 A(6,5,13) 109.8219 -DE/DX = 0.0 ! ! A30 A(12,5,13) 105.9268 -DE/DX = 0.0 ! ! A31 A(1,6,5) 110.2032 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.5464 -DE/DX = 0.0 ! ! A33 A(1,6,11) 107.6993 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.3148 -DE/DX = 0.0 ! ! A35 A(5,6,11) 108.3302 -DE/DX = 0.0 ! ! A36 A(7,6,11) 107.5895 -DE/DX = 0.0 ! ! A37 A(6,7,8) 110.9508 -DE/DX = 0.0 ! ! A38 A(6,7,9) 111.3236 -DE/DX = 0.0 ! ! A39 A(6,7,10) 111.3568 -DE/DX = 0.0 ! ! A40 A(8,7,9) 107.6207 -DE/DX = 0.0 ! ! A41 A(8,7,10) 107.6028 -DE/DX = 0.0 ! ! A42 A(9,7,10) 107.8076 -DE/DX = 0.0 ! ! A43 A(4,14,15) 114.42 -DE/DX = 0.0 ! ! A44 A(4,14,19) 110.5252 -DE/DX = 0.0 ! ! A45 A(4,14,20) 107.96 -DE/DX = 0.0 ! ! A46 A(15,14,19) 109.1478 -DE/DX = 0.0 ! ! A47 A(15,14,20) 108.6498 -DE/DX = 0.0 ! ! A48 A(19,14,20) 105.7571 -DE/DX = 0.0 ! ! A49 A(14,15,16) 110.9366 -DE/DX = 0.0 ! ! A50 A(14,15,17) 111.1129 -DE/DX = 0.0 ! ! A51 A(14,15,18) 112.0967 -DE/DX = 0.0 ! ! A52 A(16,15,17) 107.6213 -DE/DX = 0.0 ! ! A53 A(16,15,18) 107.3166 -DE/DX = 0.0 ! ! A54 A(17,15,18) 107.5444 -DE/DX = 0.0 ! ! A55 A(2,25,26) 111.3435 -DE/DX = 0.0 ! ! A56 A(2,25,27) 111.3231 -DE/DX = 0.0 ! ! A57 A(2,25,28) 110.9471 -DE/DX = 0.0 ! ! A58 A(26,25,27) 107.8129 -DE/DX = 0.0 ! ! A59 A(26,25,28) 107.6126 -DE/DX = 0.0 ! ! A60 A(27,25,28) 107.6242 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.4268 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) 63.4653 -DE/DX = 0.0 ! ! D3 D(6,1,2,25) -178.5954 -DE/DX = 0.0 ! ! D4 D(29,1,2,3) 66.511 -DE/DX = 0.0 ! ! D5 D(29,1,2,24) -175.597 -DE/DX = 0.0 ! ! D6 D(29,1,2,25) -57.6576 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) -177.5357 -DE/DX = 0.0 ! ! D8 D(30,1,2,24) -59.6436 -DE/DX = 0.0 ! ! D9 D(30,1,2,25) 58.2957 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.4275 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.6025 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -63.5547 -DE/DX = 0.0 ! ! D13 D(29,1,6,5) -66.5263 -DE/DX = 0.0 ! ! D14 D(29,1,6,7) 57.6486 -DE/DX = 0.0 ! ! D15 D(29,1,6,11) 175.4914 -DE/DX = 0.0 ! ! D16 D(30,1,6,5) 177.5349 -DE/DX = 0.0 ! ! D17 D(30,1,6,7) -58.2902 -DE/DX = 0.0 ! ! D18 D(30,1,6,11) 59.5526 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.4516 -DE/DX = 0.0 ! ! D20 D(1,2,3,22) -66.4132 -DE/DX = 0.0 ! ! D21 D(1,2,3,23) 178.0149 -DE/DX = 0.0 ! ! D22 D(24,2,3,4) -63.1095 -DE/DX = 0.0 ! ! D23 D(24,2,3,22) 176.0257 -DE/DX = 0.0 ! ! D24 D(24,2,3,23) 60.4538 -DE/DX = 0.0 ! ! D25 D(25,2,3,4) 178.741 -DE/DX = 0.0 ! ! D26 D(25,2,3,22) 57.8762 -DE/DX = 0.0 ! ! D27 D(25,2,3,23) -57.6957 -DE/DX = 0.0 ! ! D28 D(1,2,25,26) -178.1069 -DE/DX = 0.0 ! ! D29 D(1,2,25,27) -57.7687 -DE/DX = 0.0 ! ! D30 D(1,2,25,28) 62.0627 -DE/DX = 0.0 ! ! D31 D(3,2,25,26) 58.4367 -DE/DX = 0.0 ! ! D32 D(3,2,25,27) 178.7749 -DE/DX = 0.0 ! ! D33 D(3,2,25,28) -61.3937 -DE/DX = 0.0 ! ! D34 D(24,2,25,26) -60.1009 -DE/DX = 0.0 ! ! D35 D(24,2,25,27) 60.2373 -DE/DX = 0.0 ! ! D36 D(24,2,25,28) -179.9312 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -53.6413 -DE/DX = 0.0 ! ! D38 D(2,3,4,14) 73.7205 -DE/DX = 0.0 ! ! D39 D(2,3,4,21) -169.8894 -DE/DX = 0.0 ! ! D40 D(22,3,4,5) 66.9106 -DE/DX = 0.0 ! ! D41 D(22,3,4,14) -165.7277 -DE/DX = 0.0 ! ! D42 D(22,3,4,21) -49.3375 -DE/DX = 0.0 ! ! D43 D(23,3,4,5) -177.2067 -DE/DX = 0.0 ! ! D44 D(23,3,4,14) -49.845 -DE/DX = 0.0 ! ! D45 D(23,3,4,21) 66.5452 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 53.5367 -DE/DX = 0.0 ! ! D47 D(3,4,5,12) -66.7336 -DE/DX = 0.0 ! ! D48 D(3,4,5,13) 177.5858 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) -72.8015 -DE/DX = 0.0 ! ! D50 D(14,4,5,12) 166.9282 -DE/DX = 0.0 ! ! D51 D(14,4,5,13) 51.2476 -DE/DX = 0.0 ! ! D52 D(21,4,5,6) 169.7177 -DE/DX = 0.0 ! ! D53 D(21,4,5,12) 49.4474 -DE/DX = 0.0 ! ! D54 D(21,4,5,13) -66.2332 -DE/DX = 0.0 ! ! D55 D(3,4,14,15) 169.5175 -DE/DX = 0.0 ! ! D56 D(3,4,14,19) -66.7967 -DE/DX = 0.0 ! ! D57 D(3,4,14,20) 48.4285 -DE/DX = 0.0 ! ! D58 D(5,4,14,15) -65.5509 -DE/DX = 0.0 ! ! D59 D(5,4,14,19) 58.1348 -DE/DX = 0.0 ! ! D60 D(5,4,14,20) 173.3601 -DE/DX = 0.0 ! ! D61 D(21,4,14,15) 52.5464 -DE/DX = 0.0 ! ! D62 D(21,4,14,19) 176.2322 -DE/DX = 0.0 ! ! D63 D(21,4,14,20) -68.5426 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) -54.3393 -DE/DX = 0.0 ! ! D65 D(4,5,6,7) -178.6478 -DE/DX = 0.0 ! ! D66 D(4,5,6,11) 63.2535 -DE/DX = 0.0 ! ! D67 D(12,5,6,1) 66.0487 -DE/DX = 0.0 ! ! D68 D(12,5,6,7) -58.2598 -DE/DX = 0.0 ! ! D69 D(12,5,6,11) -176.3585 -DE/DX = 0.0 ! ! D70 D(13,5,6,1) -178.7883 -DE/DX = 0.0 ! ! D71 D(13,5,6,7) 56.9032 -DE/DX = 0.0 ! ! D72 D(13,5,6,11) -61.1954 -DE/DX = 0.0 ! ! D73 D(1,6,7,8) -62.1046 -DE/DX = 0.0 ! ! D74 D(1,6,7,9) 57.7253 -DE/DX = 0.0 ! ! D75 D(1,6,7,10) 178.0661 -DE/DX = 0.0 ! ! D76 D(5,6,7,8) 61.4423 -DE/DX = 0.0 ! ! D77 D(5,6,7,9) -178.7278 -DE/DX = 0.0 ! ! D78 D(5,6,7,10) -58.3869 -DE/DX = 0.0 ! ! D79 D(11,6,7,8) 179.9866 -DE/DX = 0.0 ! ! D80 D(11,6,7,9) -60.1836 -DE/DX = 0.0 ! ! D81 D(11,6,7,10) 60.1573 -DE/DX = 0.0 ! ! D82 D(4,14,15,16) -175.6138 -DE/DX = 0.0 ! ! D83 D(4,14,15,17) -55.9323 -DE/DX = 0.0 ! ! D84 D(4,14,15,18) 64.4334 -DE/DX = 0.0 ! ! D85 D(19,14,15,16) 59.9652 -DE/DX = 0.0 ! ! D86 D(19,14,15,17) 179.6467 -DE/DX = 0.0 ! ! D87 D(19,14,15,18) -59.9876 -DE/DX = 0.0 ! ! D88 D(20,14,15,16) -54.9061 -DE/DX = 0.0 ! ! D89 D(20,14,15,17) 64.7753 -DE/DX = 0.0 ! ! D90 D(20,14,15,18) -174.859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.565445D-01 0.143722D+00 0.479404D+00 x -0.557674D-02 -0.141747D-01 -0.472816D-01 y 0.474103D-01 0.120505D+00 0.401961D+00 z 0.303059D-01 0.770299D-01 0.256944D+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 0.103501D+03 0.153373D+02 0.170650D+02 aniso 0.197673D+02 0.292921D+01 0.325918D+01 xx 0.995759D+02 0.147556D+02 0.164178D+02 yx 0.106544D+02 0.157882D+01 0.175667D+01 yy 0.103914D+03 0.153985D+02 0.171331D+02 zx 0.153416D+01 0.227340D+00 0.252949D+00 zy -0.649927D+00 -0.963093D-01 -0.107159D+00 zz 0.107013D+03 0.158577D+02 0.176441D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01352735 -0.00792774 -0.01287658 6 0.26857880 -2.45235627 1.53742589 6 3.08472544 -3.11781193 1.85204321 6 4.68339578 -0.95692901 2.98975622 6 4.29316963 1.47196862 1.41701759 6 1.49808412 2.21773544 1.09233288 6 1.22576452 4.60111677 -0.53379850 1 1.98172479 4.28866470 -2.44050121 1 -0.76148052 5.15670945 -0.72998050 1 2.25244941 6.20054314 0.29323376 1 0.71244411 2.64512541 2.97084029 1 5.10649853 1.16663797 -0.47329958 1 5.35152045 3.05288580 2.24344790 6 4.18604821 -0.60942418 5.84621489 6 6.04617925 1.16886500 7.17850385 1 5.68695687 1.22296791 9.21774881 1 8.00433722 0.54468964 6.90236081 1 5.90538474 3.11167168 6.47611624 1 2.25076791 0.06287484 6.17098640 1 4.29263119 -2.47816935 6.74692072 1 6.68232326 -1.50311336 2.80592107 1 3.85025961 -3.59894862 -0.02184816 1 3.27937293 -4.82670119 3.01629845 1 -0.53402852 -2.10259285 3.42442088 6 -1.20736926 -4.64435087 0.34812301 1 -1.05320795 -6.36602228 1.49187381 1 -3.21998639 -4.18473112 0.16216536 1 -0.48543905 -5.08286460 -1.54695478 1 0.64337711 -0.36563206 -1.95737233 1 -2.02076406 0.50612824 -0.16278593 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.565445D-01 0.143722D+00 0.479404D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.565445D-01 0.143722D+00 0.479404D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.103501D+03 0.153373D+02 0.170650D+02 aniso 0.197673D+02 0.292921D+01 0.325918D+01 xx 0.101095D+03 0.149807D+02 0.166682D+02 yx 0.400833D+01 0.593974D+00 0.660885D+00 yy 0.107155D+03 0.158787D+02 0.176674D+02 zx 0.101387D+02 0.150240D+01 0.167165D+01 zy -0.101946D+01 -0.151069D+00 -0.168086D+00 zz 0.102254D+03 0.151524D+02 0.168593D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C10H20\BESSELMAN\11-Oct-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C10H20 B Isomer 2\\0,1\C,-0.0066668603,-0.008373689,-0.0008405775\ C,-0.0088808726,-0.0139590355,1.5381577486\C,1.4365434345,0.014899661, 2.0696242143\C,2.2793515888,1.1853541238,1.5169683472\C,2.2254417688,1 .1734474242,-0.0271452015\C,0.7939054423,1.1637689573,-0.5960013519\C, 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THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 51 minutes 58.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 20.5 seconds. File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 11 17:42:34 2020.