Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/272010/Gau-631136.inp" -scrdir="/scratch/webmo-1704971/272010/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 631137. 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 29-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------------- C10H20O (1R,2S,5R)-menthol -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 10 B12 5 A11 6 D10 0 O 4 B13 3 A12 2 D11 0 H 14 B14 4 A13 3 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 C 2 B19 1 A18 6 D17 0 C 20 B20 2 A19 1 D18 0 H 21 B21 20 A20 2 D19 0 H 21 B22 20 A21 2 D20 0 H 21 B23 20 A22 2 D21 0 C 20 B24 2 A23 1 D22 0 H 25 B25 20 A24 2 D23 0 H 25 B26 20 A25 2 D24 0 H 25 B27 20 A26 2 D25 0 H 20 B28 2 A27 1 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.54179 B2 1.54401 B3 1.53836 B4 1.53785 B5 1.53416 B6 1.11613 B7 1.11539 B8 1.11796 B9 1.53686 B10 1.11421 B11 1.11484 B12 1.11329 B13 1.40968 B14 0.9425 B15 1.11891 B16 1.11528 B17 1.1147 B18 1.11627 B19 1.55231 B20 1.54132 B21 1.1142 B22 1.11464 B23 1.11244 B24 1.5412 B25 1.11426 B26 1.11338 B27 1.11391 B28 1.11777 B29 1.11529 B30 1.11495 A1 109.1728 A2 113.6046 A3 111.60188 A4 112.67412 A5 109.44054 A6 109.63579 A7 108.01653 A8 111.11397 A9 111.1073 A10 110.91198 A11 111.66562 A12 109.28717 A13 107.53718 A14 109.26216 A15 108.93839 A16 110.65258 A17 107.50807 A18 112.13781 A19 112.3097 A20 111.08636 A21 111.34945 A22 112.39495 A23 112.66592 A24 111.13772 A25 112.18262 A26 111.55046 A27 108.1849 A28 109.15646 A29 110.76934 D1 52.15568 D2 -54.12049 D3 -53.97455 D4 179.32844 D5 -63.74563 D6 60.23018 D7 177.73962 D8 -179.03393 D9 -59.53243 D10 60.30534 D11 68.05165 D12 56.6025 D13 -175.65504 D14 -69.16005 D15 173.46763 D16 63.24671 D17 -178.50109 D18 -172.65499 D19 58.39583 D20 178.38599 D21 -62.98748 D22 -49.76994 D23 -53.433 D24 68.20313 D25 -173.66753 D26 68.56377 D27 68.02789 D28 -173.83646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5418 estimate D2E/DX2 ! ! R2 R(1,6) 1.5342 estimate D2E/DX2 ! ! R3 R(1,30) 1.1153 estimate D2E/DX2 ! ! R4 R(1,31) 1.115 estimate D2E/DX2 ! ! R5 R(2,3) 1.544 estimate D2E/DX2 ! ! R6 R(2,19) 1.1163 estimate D2E/DX2 ! ! R7 R(2,20) 1.5523 estimate D2E/DX2 ! ! R8 R(3,4) 1.5384 estimate D2E/DX2 ! ! R9 R(3,17) 1.1153 estimate D2E/DX2 ! ! R10 R(3,18) 1.1147 estimate D2E/DX2 ! ! R11 R(4,5) 1.5378 estimate D2E/DX2 ! ! R12 R(4,14) 1.4097 estimate D2E/DX2 ! ! R13 R(4,16) 1.1189 estimate D2E/DX2 ! ! R14 R(5,6) 1.5346 estimate D2E/DX2 ! ! R15 R(5,9) 1.118 estimate D2E/DX2 ! ! R16 R(5,10) 1.5369 estimate D2E/DX2 ! ! R17 R(6,7) 1.1161 estimate D2E/DX2 ! ! R18 R(6,8) 1.1154 estimate D2E/DX2 ! ! R19 R(10,11) 1.1142 estimate D2E/DX2 ! ! R20 R(10,12) 1.1148 estimate D2E/DX2 ! ! R21 R(10,13) 1.1133 estimate D2E/DX2 ! ! R22 R(14,15) 0.9425 estimate D2E/DX2 ! ! R23 R(20,21) 1.5413 estimate D2E/DX2 ! ! R24 R(20,25) 1.5412 estimate D2E/DX2 ! ! R25 R(20,29) 1.1178 estimate D2E/DX2 ! ! R26 R(21,22) 1.1142 estimate D2E/DX2 ! ! R27 R(21,23) 1.1146 estimate D2E/DX2 ! ! R28 R(21,24) 1.1124 estimate D2E/DX2 ! ! R29 R(25,26) 1.1143 estimate D2E/DX2 ! ! R30 R(25,27) 1.1134 estimate D2E/DX2 ! ! R31 R(25,28) 1.1139 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.6741 estimate D2E/DX2 ! ! A2 A(2,1,30) 109.1565 estimate D2E/DX2 ! ! A3 A(2,1,31) 110.7693 estimate D2E/DX2 ! ! A4 A(6,1,30) 109.5981 estimate D2E/DX2 ! ! A5 A(6,1,31) 107.0302 estimate D2E/DX2 ! ! A6 A(30,1,31) 107.4659 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.1728 estimate D2E/DX2 ! ! A8 A(1,2,19) 107.5081 estimate D2E/DX2 ! ! A9 A(1,2,20) 112.1378 estimate D2E/DX2 ! ! A10 A(3,2,19) 108.2545 estimate D2E/DX2 ! ! A11 A(3,2,20) 111.8467 estimate D2E/DX2 ! ! A12 A(19,2,20) 107.7449 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.6046 estimate D2E/DX2 ! ! A14 A(2,3,17) 108.9384 estimate D2E/DX2 ! ! A15 A(2,3,18) 110.6526 estimate D2E/DX2 ! ! A16 A(4,3,17) 108.6948 estimate D2E/DX2 ! ! A17 A(4,3,18) 107.721 estimate D2E/DX2 ! ! A18 A(17,3,18) 107.0056 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.6019 estimate D2E/DX2 ! ! A20 A(3,4,14) 109.2872 estimate D2E/DX2 ! ! A21 A(3,4,16) 109.2622 estimate D2E/DX2 ! ! A22 A(5,4,14) 110.2232 estimate D2E/DX2 ! ! A23 A(5,4,16) 109.731 estimate D2E/DX2 ! ! A24 A(14,4,16) 106.6028 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.9387 estimate D2E/DX2 ! ! A26 A(4,5,9) 107.788 estimate D2E/DX2 ! ! A27 A(4,5,10) 112.4378 estimate D2E/DX2 ! ! A28 A(6,5,9) 108.0165 estimate D2E/DX2 ! ! A29 A(6,5,10) 111.114 estimate D2E/DX2 ! ! A30 A(9,5,10) 107.3582 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.9846 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.4405 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.6358 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.7919 estimate D2E/DX2 ! ! A35 A(5,6,8) 110.0188 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.8786 estimate D2E/DX2 ! ! A37 A(5,10,11) 111.1073 estimate D2E/DX2 ! ! A38 A(5,10,12) 110.912 estimate D2E/DX2 ! ! A39 A(5,10,13) 111.6656 estimate D2E/DX2 ! ! A40 A(11,10,12) 107.4942 estimate D2E/DX2 ! ! A41 A(11,10,13) 108.0098 estimate D2E/DX2 ! ! A42 A(12,10,13) 107.4674 estimate D2E/DX2 ! ! A43 A(4,14,15) 107.5372 estimate D2E/DX2 ! ! A44 A(2,20,21) 112.3097 estimate D2E/DX2 ! ! A45 A(2,20,25) 112.6659 estimate D2E/DX2 ! ! A46 A(2,20,29) 108.1849 estimate D2E/DX2 ! ! A47 A(21,20,25) 108.4956 estimate D2E/DX2 ! ! A48 A(21,20,29) 107.7406 estimate D2E/DX2 ! ! A49 A(25,20,29) 107.2063 estimate D2E/DX2 ! ! A50 A(20,21,22) 111.0864 estimate D2E/DX2 ! ! A51 A(20,21,23) 111.3495 estimate D2E/DX2 ! ! A52 A(20,21,24) 112.3949 estimate D2E/DX2 ! ! A53 A(22,21,23) 107.6618 estimate D2E/DX2 ! ! A54 A(22,21,24) 108.1903 estimate D2E/DX2 ! ! A55 A(23,21,24) 105.8945 estimate D2E/DX2 ! ! A56 A(20,25,26) 111.1377 estimate D2E/DX2 ! ! A57 A(20,25,27) 112.1826 estimate D2E/DX2 ! ! A58 A(20,25,28) 111.5505 estimate D2E/DX2 ! ! A59 A(26,25,27) 108.4737 estimate D2E/DX2 ! ! A60 A(26,25,28) 107.7202 estimate D2E/DX2 ! ! A61 A(27,25,28) 105.5075 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.9745 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 63.2467 estimate D2E/DX2 ! ! D3 D(6,1,2,20) -178.5011 estimate D2E/DX2 ! ! D4 D(30,1,2,3) 68.0279 estimate D2E/DX2 ! ! D5 D(30,1,2,19) -174.7509 estimate D2E/DX2 ! ! D6 D(30,1,2,20) -56.4986 estimate D2E/DX2 ! ! D7 D(31,1,2,3) -173.8365 estimate D2E/DX2 ! ! D8 D(31,1,2,19) -56.6152 estimate D2E/DX2 ! ! D9 D(31,1,2,20) 61.637 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 57.9988 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.3284 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -63.7456 estimate D2E/DX2 ! ! D13 D(30,1,6,5) -63.7538 estimate D2E/DX2 ! ! D14 D(30,1,6,7) 57.5758 estimate D2E/DX2 ! ! D15 D(30,1,6,8) 174.5017 estimate D2E/DX2 ! ! D16 D(31,1,6,5) 179.9977 estimate D2E/DX2 ! ! D17 D(31,1,6,7) -58.6727 estimate D2E/DX2 ! ! D18 D(31,1,6,8) 58.2532 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 52.1557 estimate D2E/DX2 ! ! D20 D(1,2,3,17) -69.1601 estimate D2E/DX2 ! ! D21 D(1,2,3,18) 173.4676 estimate D2E/DX2 ! ! D22 D(19,2,3,4) -64.5926 estimate D2E/DX2 ! ! D23 D(19,2,3,17) 174.0917 estimate D2E/DX2 ! ! D24 D(19,2,3,18) 56.7193 estimate D2E/DX2 ! ! D25 D(20,2,3,4) 176.8526 estimate D2E/DX2 ! ! D26 D(20,2,3,17) 55.5369 estimate D2E/DX2 ! ! D27 D(20,2,3,18) -61.8355 estimate D2E/DX2 ! ! D28 D(1,2,20,21) -172.655 estimate D2E/DX2 ! ! D29 D(1,2,20,25) -49.7699 estimate D2E/DX2 ! ! D30 D(1,2,20,29) 68.5638 estimate D2E/DX2 ! ! D31 D(3,2,20,21) 64.314 estimate D2E/DX2 ! ! D32 D(3,2,20,25) -172.801 estimate D2E/DX2 ! ! D33 D(3,2,20,29) -54.4673 estimate D2E/DX2 ! ! D34 D(19,2,20,21) -54.5432 estimate D2E/DX2 ! ! D35 D(19,2,20,25) 68.3418 estimate D2E/DX2 ! ! D36 D(19,2,20,29) -173.3244 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -54.1205 estimate D2E/DX2 ! ! D38 D(2,3,4,14) 68.0516 estimate D2E/DX2 ! ! D39 D(2,3,4,16) -175.655 estimate D2E/DX2 ! ! D40 D(17,3,4,5) 67.3313 estimate D2E/DX2 ! ! D41 D(17,3,4,14) -170.4966 estimate D2E/DX2 ! ! D42 D(17,3,4,16) -54.2032 estimate D2E/DX2 ! ! D43 D(18,3,4,5) -177.0574 estimate D2E/DX2 ! ! D44 D(18,3,4,14) -54.8852 estimate D2E/DX2 ! ! D45 D(18,3,4,16) 61.4081 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 55.1628 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -62.3481 estimate D2E/DX2 ! ! D48 D(3,4,5,10) 179.522 estimate D2E/DX2 ! ! D49 D(14,4,5,6) -66.4693 estimate D2E/DX2 ! ! D50 D(14,4,5,9) 176.0198 estimate D2E/DX2 ! ! D51 D(14,4,5,10) 57.8899 estimate D2E/DX2 ! ! D52 D(16,4,5,6) 176.4254 estimate D2E/DX2 ! ! D53 D(16,4,5,9) 58.9144 estimate D2E/DX2 ! ! D54 D(16,4,5,10) -59.2155 estimate D2E/DX2 ! ! D55 D(3,4,14,15) 56.6025 estimate D2E/DX2 ! ! D56 D(5,4,14,15) 179.5989 estimate D2E/DX2 ! ! D57 D(16,4,14,15) -61.3704 estimate D2E/DX2 ! ! D58 D(4,5,6,1) -57.1386 estimate D2E/DX2 ! ! D59 D(4,5,6,7) -178.2616 estimate D2E/DX2 ! ! D60 D(4,5,6,8) 64.3817 estimate D2E/DX2 ! ! D61 D(9,5,6,1) 60.2302 estimate D2E/DX2 ! ! D62 D(9,5,6,7) -60.8929 estimate D2E/DX2 ! ! D63 D(9,5,6,8) -178.2496 estimate D2E/DX2 ! ! D64 D(10,5,6,1) 177.7396 estimate D2E/DX2 ! ! D65 D(10,5,6,7) 56.6166 estimate D2E/DX2 ! ! D66 D(10,5,6,8) -60.7401 estimate D2E/DX2 ! ! D67 D(4,5,10,11) 57.2584 estimate D2E/DX2 ! ! D68 D(4,5,10,12) 176.7599 estimate D2E/DX2 ! ! D69 D(4,5,10,13) -63.4023 estimate D2E/DX2 ! ! D70 D(6,5,10,11) -179.0339 estimate D2E/DX2 ! ! D71 D(6,5,10,12) -59.5324 estimate D2E/DX2 ! ! D72 D(6,5,10,13) 60.3053 estimate D2E/DX2 ! ! D73 D(9,5,10,11) -61.1247 estimate D2E/DX2 ! ! D74 D(9,5,10,12) 58.3768 estimate D2E/DX2 ! ! D75 D(9,5,10,13) 178.2145 estimate D2E/DX2 ! ! D76 D(2,20,21,22) 58.3958 estimate D2E/DX2 ! ! D77 D(2,20,21,23) 178.386 estimate D2E/DX2 ! ! D78 D(2,20,21,24) -62.9875 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -66.8076 estimate D2E/DX2 ! ! D80 D(25,20,21,23) 53.1825 estimate D2E/DX2 ! ! D81 D(25,20,21,24) 171.809 estimate D2E/DX2 ! ! D82 D(29,20,21,22) 177.4379 estimate D2E/DX2 ! ! D83 D(29,20,21,23) -62.572 estimate D2E/DX2 ! ! D84 D(29,20,21,24) 56.0546 estimate D2E/DX2 ! ! D85 D(2,20,25,26) -53.433 estimate D2E/DX2 ! ! D86 D(2,20,25,27) 68.2031 estimate D2E/DX2 ! ! D87 D(2,20,25,28) -173.6675 estimate D2E/DX2 ! ! D88 D(21,20,25,26) 71.5606 estimate D2E/DX2 ! ! D89 D(21,20,25,27) -166.8032 estimate D2E/DX2 ! ! D90 D(21,20,25,28) -48.6739 estimate D2E/DX2 ! ! D91 D(29,20,25,26) -172.3389 estimate D2E/DX2 ! ! D92 D(29,20,25,27) -50.7028 estimate D2E/DX2 ! ! D93 D(29,20,25,28) 67.4266 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= 186 maximum allowed number of steps= 186. 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 1.541792 3 6 0 1.458365 0.000000 2.048872 4 6 0 2.324223 1.113173 1.434302 5 6 0 2.285663 1.077060 -0.102639 6 6 0 0.832571 1.144866 -0.591402 7 1 0 0.805536 1.086716 -1.705688 8 1 0 0.379369 2.123571 -0.307099 9 1 0 2.716056 0.099316 -0.432196 10 6 0 3.135615 2.189298 -0.737035 11 1 0 4.194493 2.129359 -0.395495 12 1 0 3.136704 2.104279 -1.848631 13 1 0 2.747633 3.200544 -0.479614 14 8 0 1.875918 2.364517 1.903732 15 1 0 1.909004 2.343044 2.845410 16 1 0 3.379333 0.998134 1.788505 17 1 0 1.923508 -0.985898 1.813271 18 1 0 1.489375 0.118664 3.156809 19 1 0 -0.486960 0.946657 1.877612 20 6 0 -0.814971 -1.184614 2.126759 21 6 0 -0.970280 -1.088732 3.657237 22 1 0 -1.471684 -0.137920 3.950491 23 1 0 -1.581854 -1.930706 4.056591 24 1 0 0.006558 -1.143840 4.186647 25 6 0 -2.217484 -1.307612 1.499759 26 1 0 -2.774208 -0.344858 1.568534 27 1 0 -2.174439 -1.614643 0.430420 28 1 0 -2.826527 -2.088610 2.009570 29 1 0 -0.266632 -2.131573 1.898721 30 1 0 0.394186 -0.977013 -0.365982 31 1 0 -1.036471 0.111930 -0.395369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541792 0.000000 3 C 2.514897 1.544007 0.000000 4 C 2.949303 2.579287 1.538363 0.000000 5 C 2.528803 3.014708 2.544303 1.537848 0.000000 6 C 1.534161 2.560158 2.945061 2.515852 1.534589 7 H 2.176973 3.517949 3.962809 3.488072 2.181888 8 H 2.178941 2.841104 3.350281 2.799257 2.184250 9 H 2.752021 3.359085 2.783407 2.159920 1.117958 10 C 3.894654 4.451759 3.920137 2.555603 1.536864 11 H 4.720631 5.087339 4.242110 2.806902 2.199257 12 H 4.205275 5.075615 4.736596 3.524211 2.197257 13 H 4.245351 4.677505 4.277726 2.863472 2.205610 14 O 3.568502 3.039903 2.405485 1.409682 2.418876 15 H 4.150965 3.291439 2.515433 1.917346 3.230415 16 H 3.951571 3.532284 2.180409 1.118906 2.186039 17 H 2.821317 2.178435 1.115285 2.170320 2.838602 18 H 3.492529 2.200136 1.114705 2.157093 3.489498 19 H 2.158406 1.116273 2.170202 2.850790 3.409667 20 C 2.567215 1.552313 2.564651 3.951438 4.438391 21 C 3.937278 2.569414 3.109741 4.543520 5.424802 22 H 4.217968 2.826076 3.495763 4.722854 5.658771 23 H 4.762963 3.543177 4.123287 5.603485 6.426783 24 H 4.340095 2.881609 2.825985 4.247479 5.340851 25 C 2.979322 2.574655 3.939954 5.146998 5.341598 26 H 3.205535 2.795688 4.273678 5.304514 5.515157 27 H 2.742356 2.927525 4.292286 5.355998 5.236594 28 H 4.048446 3.545471 4.766984 6.092009 6.373176 29 H 2.867026 2.177635 2.746227 4.178109 4.562343 30 H 1.115293 2.179344 2.813992 3.366741 2.804683 31 H 1.114952 2.199862 3.494431 3.955307 3.471850 6 7 8 9 10 6 C 0.000000 7 H 1.116129 0.000000 8 H 1.115385 1.792411 0.000000 9 H 2.160101 2.499365 3.094085 0.000000 10 C 2.532994 2.753769 2.790352 2.153365 0.000000 11 H 3.508579 3.780045 3.816153 2.511613 1.114210 12 H 2.794660 2.547588 3.159049 2.490604 1.114843 13 H 2.811721 3.121421 2.607357 3.101752 1.113290 14 O 2.966786 3.975727 2.680576 3.360584 2.931073 15 H 3.795526 4.848556 3.510878 4.053190 3.789740 16 H 3.488765 4.340698 3.828570 2.485824 2.802966 17 H 3.393045 4.234225 4.068063 2.616858 4.249133 18 H 3.941265 5.004861 4.153363 3.792899 4.707404 19 H 2.806507 3.811850 2.628424 4.038875 4.637196 20 C 3.940720 4.740531 4.277172 4.545864 5.932262 21 C 5.127394 6.053681 5.277916 5.632406 6.849341 22 H 5.252040 6.219149 5.164088 6.066415 6.972520 23 H 6.073914 6.928804 6.270993 6.537754 7.887192 24 H 5.361924 6.350855 5.568547 5.497320 6.718887 25 C 4.437391 5.014614 4.667054 5.481944 6.774016 26 H 4.460208 5.058113 4.422238 5.860308 6.831076 27 H 4.207270 4.554180 4.586950 5.253447 6.635480 28 H 5.532578 6.089148 5.778165 6.439679 7.835271 29 H 4.259579 4.949616 4.836239 4.393913 6.098559 30 H 2.178386 2.494594 3.101178 2.560068 4.204597 31 H 2.144459 2.461734 2.461523 3.752729 4.673168 11 12 13 14 15 11 H 0.000000 12 H 1.797541 0.000000 13 H 1.802198 1.796491 0.000000 14 O 3.273764 3.967055 2.671922 0.000000 15 H 3.971472 4.857806 3.534741 0.942504 0.000000 16 H 2.591140 3.809354 3.223975 2.034831 2.255593 17 H 4.443067 4.942728 4.843842 3.351974 3.485308 18 H 4.896878 5.631233 4.929987 2.600668 2.284934 19 H 5.336834 5.325027 4.593377 2.755758 2.937205 20 C 6.514516 6.498944 6.222134 4.459480 4.514518 21 C 7.311335 7.574775 7.023838 4.806304 4.552628 22 H 7.492243 7.739154 6.969491 4.653800 4.336523 23 H 8.346939 8.568404 8.102552 5.919454 5.649601 24 H 7.017738 7.534764 6.939824 4.584188 4.192442 25 C 7.517859 7.177746 6.992409 5.513952 5.671505 26 H 7.651271 7.253562 6.874265 5.392286 5.548666 27 H 7.433908 6.872604 6.945573 5.865983 6.178185 28 H 8.536412 8.247797 8.077280 6.477232 6.539376 29 H 6.581839 6.600590 6.570674 4.980499 5.064762 30 H 4.908437 4.383379 4.796208 4.302668 4.861120 31 H 5.606515 4.847351 4.885293 4.340741 4.914911 16 17 18 19 20 16 H 0.000000 17 H 2.460980 0.000000 18 H 2.493525 1.792658 0.000000 19 H 3.867662 3.090188 2.495560 0.000000 20 C 4.740358 2.763518 2.840695 2.170711 0.000000 21 C 5.173616 3.432899 2.785343 2.746538 1.541323 22 H 5.431129 4.100500 3.076302 2.538270 2.202916 23 H 6.191583 4.267635 3.800260 3.771733 2.206585 24 H 4.659909 3.054923 2.203004 3.153630 2.218043 25 C 6.060049 4.165285 4.303589 2.866918 1.541200 26 H 6.302228 4.747564 4.573358 2.644815 2.203500 27 H 6.286126 4.370443 4.884781 3.391491 2.215997 28 H 6.934664 4.880301 4.981489 3.834558 2.208461 29 H 4.806275 2.473173 3.119281 3.086178 1.117769 30 H 4.177813 2.662340 3.848377 3.083932 2.778294 31 H 5.005396 3.852894 4.358660 2.482977 2.844507 21 22 23 24 25 21 C 0.000000 22 H 1.114203 0.000000 23 H 1.114642 1.799300 0.000000 24 H 1.112442 1.803564 1.777394 0.000000 25 C 2.501626 2.816111 2.707335 3.491784 0.000000 26 H 2.858353 2.722702 3.182302 3.901993 1.114256 27 H 3.484096 3.881427 3.687841 4.368942 1.113376 28 H 2.675858 3.067241 2.400925 3.695759 1.113911 29 H 2.162178 3.104281 2.535066 2.506962 2.154972 30 H 4.249769 4.776765 4.936944 4.572146 3.226624 31 H 4.227243 4.374738 4.928464 4.864128 2.646016 26 27 28 29 30 26 H 0.000000 27 H 1.807589 0.000000 28 H 1.799422 1.773014 0.000000 29 H 3.096661 2.462286 2.562654 0.000000 30 H 3.765726 2.763813 4.153539 2.626513 0.000000 31 H 2.661823 2.226646 3.718926 3.299820 1.798176 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 -0.203474 1.414688 -0.051429 2 6 0 -0.871156 0.034828 0.113829 3 6 0 -0.049295 -1.021620 -0.655859 4 6 0 1.447413 -1.016569 -0.300327 5 6 0 2.065595 0.380955 -0.472820 6 6 0 1.276860 1.407431 0.351322 7 1 0 1.708120 2.425633 0.199591 8 1 0 1.368374 1.175689 1.438522 9 1 0 1.977918 0.662462 -1.551197 10 6 0 3.559015 0.410480 -0.111191 11 1 0 4.134315 -0.322660 -0.721928 12 1 0 3.994416 1.419173 -0.300504 13 1 0 3.726644 0.170375 0.962898 14 8 0 1.612203 -1.461862 1.026987 15 1 0 1.216221 -2.314698 1.091660 16 1 0 1.984234 -1.750220 -0.952654 17 1 0 -0.157329 -0.837191 -1.750471 18 1 0 -0.441684 -2.045960 -0.457550 19 1 0 -0.843683 -0.223680 1.199409 20 6 0 -2.357995 0.047257 -0.332074 21 6 0 -3.078953 -1.274423 -0.001833 22 1 0 -3.041077 -1.489567 1.090744 23 1 0 -4.151713 -1.237540 -0.302256 24 1 0 -2.640941 -2.142614 -0.542126 25 6 0 -3.155687 1.208633 0.292581 26 1 0 -3.053537 1.215243 1.402125 27 1 0 -2.830727 2.199502 -0.097531 28 1 0 -4.240936 1.135362 0.052451 29 1 0 -2.388477 0.183991 -1.441029 30 1 0 -0.300832 1.743632 -1.112653 31 1 0 -0.710867 2.178003 0.583410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0615271 0.6419388 0.5421347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.9559397621 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 3.68D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -468.484678906 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0057 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11974 -10.21975 -10.17696 -10.17295 -10.17238 Alpha occ. eigenvalues -- -10.16931 -10.16320 -10.16291 -10.16129 -10.16115 Alpha occ. eigenvalues -- -10.15653 -1.03570 -0.83589 -0.79672 -0.74460 Alpha occ. eigenvalues -- -0.73383 -0.67764 -0.66778 -0.61320 -0.59746 Alpha occ. eigenvalues -- -0.55750 -0.55544 -0.50542 -0.47162 -0.45626 Alpha occ. eigenvalues -- -0.44276 -0.43677 -0.42986 -0.41506 -0.41092 Alpha occ. eigenvalues -- -0.39042 -0.38524 -0.38067 -0.37764 -0.35469 Alpha occ. eigenvalues -- -0.35071 -0.33904 -0.33815 -0.32881 -0.32412 Alpha occ. eigenvalues -- -0.31521 -0.30487 -0.29116 -0.26909 Alpha virt. eigenvalues -- -0.00695 0.00851 0.01056 0.01478 0.02730 Alpha virt. eigenvalues -- 0.03430 0.03771 0.04085 0.04558 0.05614 Alpha virt. eigenvalues -- 0.06177 0.06679 0.06944 0.07495 0.08201 Alpha virt. eigenvalues -- 0.08619 0.08892 0.09009 0.09617 0.09959 Alpha virt. eigenvalues -- 0.10556 0.11334 0.12203 0.12478 0.13069 Alpha virt. eigenvalues -- 0.14060 0.14287 0.14805 0.15603 0.15806 Alpha virt. eigenvalues -- 0.16262 0.16415 0.16963 0.17670 0.17894 Alpha virt. eigenvalues -- 0.18478 0.18890 0.19172 0.19411 0.19754 Alpha virt. eigenvalues -- 0.20357 0.20787 0.21055 0.21464 0.21883 Alpha virt. eigenvalues -- 0.22421 0.22795 0.22979 0.23733 0.23988 Alpha virt. eigenvalues -- 0.24211 0.24437 0.24963 0.25652 0.25865 Alpha virt. eigenvalues -- 0.25909 0.27143 0.27492 0.28097 0.28234 Alpha virt. eigenvalues -- 0.28895 0.29293 0.29809 0.30288 0.30624 Alpha virt. eigenvalues -- 0.31039 0.32185 0.32868 0.33536 0.34658 Alpha virt. eigenvalues -- 0.36355 0.37586 0.38446 0.39166 0.41084 Alpha virt. eigenvalues -- 0.42022 0.42250 0.43377 0.43620 0.44792 Alpha virt. eigenvalues -- 0.45273 0.47251 0.47851 0.49601 0.50375 Alpha virt. eigenvalues -- 0.50911 0.51920 0.53277 0.53803 0.54503 Alpha virt. eigenvalues -- 0.55700 0.55870 0.56565 0.57073 0.57929 Alpha virt. eigenvalues -- 0.58750 0.60012 0.60323 0.60419 0.62237 Alpha virt. eigenvalues -- 0.62790 0.62892 0.63760 0.64270 0.64985 Alpha virt. eigenvalues -- 0.65615 0.66126 0.66658 0.67506 0.67944 Alpha virt. eigenvalues -- 0.68435 0.69853 0.70139 0.70579 0.71619 Alpha virt. eigenvalues -- 0.71992 0.72342 0.73994 0.74398 0.74959 Alpha virt. eigenvalues -- 0.75305 0.75527 0.76616 0.76891 0.77608 Alpha virt. eigenvalues -- 0.81151 0.82919 0.83373 0.85503 0.85808 Alpha virt. eigenvalues -- 0.87107 0.89666 0.90163 0.90764 0.92453 Alpha virt. eigenvalues -- 0.93934 0.95214 0.96663 0.98473 0.98999 Alpha virt. eigenvalues -- 0.99478 1.01131 1.03297 1.04243 1.06392 Alpha virt. eigenvalues -- 1.07173 1.08978 1.09020 1.11053 1.12536 Alpha virt. eigenvalues -- 1.13787 1.15220 1.16266 1.17438 1.19279 Alpha virt. eigenvalues -- 1.19430 1.21889 1.22692 1.22938 1.23654 Alpha virt. eigenvalues -- 1.24385 1.27353 1.28106 1.28296 1.30575 Alpha virt. eigenvalues -- 1.31555 1.31826 1.33507 1.34127 1.35443 Alpha virt. eigenvalues -- 1.35759 1.38242 1.38759 1.39444 1.40476 Alpha virt. eigenvalues -- 1.41186 1.41957 1.44305 1.46092 1.47325 Alpha virt. eigenvalues -- 1.48165 1.49040 1.49866 1.50516 1.51385 Alpha virt. eigenvalues -- 1.53237 1.55256 1.56603 1.57369 1.60645 Alpha virt. eigenvalues -- 1.63573 1.64703 1.67073 1.73207 1.76068 Alpha virt. eigenvalues -- 1.77156 1.78395 1.80004 1.81159 1.82039 Alpha virt. eigenvalues -- 1.83445 1.86346 1.86897 1.89736 1.92101 Alpha virt. eigenvalues -- 1.92267 1.95686 1.97070 1.99206 2.00155 Alpha virt. eigenvalues -- 2.02424 2.03719 2.04432 2.05555 2.10438 Alpha virt. eigenvalues -- 2.12575 2.14304 2.15107 2.16489 2.18468 Alpha virt. eigenvalues -- 2.19720 2.21624 2.22338 2.23333 2.24869 Alpha virt. eigenvalues -- 2.25399 2.26409 2.28664 2.29473 2.30189 Alpha virt. eigenvalues -- 2.31005 2.31950 2.32831 2.34076 2.35125 Alpha virt. eigenvalues -- 2.35383 2.35871 2.36834 2.37720 2.38948 Alpha virt. eigenvalues -- 2.39567 2.42612 2.43551 2.44855 2.46142 Alpha virt. eigenvalues -- 2.48528 2.48698 2.50968 2.54359 2.55607 Alpha virt. eigenvalues -- 2.58444 2.61567 2.64731 2.68273 2.68824 Alpha virt. eigenvalues -- 2.70010 2.71090 2.72916 2.76200 2.77699 Alpha virt. eigenvalues -- 2.79323 2.79909 2.81526 2.84311 2.85732 Alpha virt. eigenvalues -- 2.86709 2.88951 2.90025 2.90472 2.92516 Alpha virt. eigenvalues -- 2.95141 2.97275 2.97721 3.03192 3.03881 Alpha virt. eigenvalues -- 3.05143 3.09965 3.11465 3.15135 3.18033 Alpha virt. eigenvalues -- 3.23331 3.24098 3.27542 3.28503 3.28868 Alpha virt. eigenvalues -- 3.30532 3.31938 3.33996 3.36306 3.37319 Alpha virt. eigenvalues -- 3.39429 3.40150 3.42684 3.44289 3.45177 Alpha virt. eigenvalues -- 3.46623 3.47501 3.50756 3.52691 3.53576 Alpha virt. eigenvalues -- 3.54828 3.57063 3.57092 3.58366 3.59187 Alpha virt. eigenvalues -- 3.61507 3.61832 3.62372 3.64012 3.65165 Alpha virt. eigenvalues -- 3.65641 3.67885 3.69175 3.70987 3.71952 Alpha virt. eigenvalues -- 3.73477 3.74633 3.75679 3.77526 3.79516 Alpha virt. eigenvalues -- 3.80550 3.82348 3.83389 3.85108 3.89729 Alpha virt. eigenvalues -- 3.92346 3.93379 3.96716 3.98072 4.00025 Alpha virt. eigenvalues -- 4.01964 4.08630 4.11837 4.14676 4.17480 Alpha virt. eigenvalues -- 4.18046 4.19007 4.20405 4.22638 4.24077 Alpha virt. eigenvalues -- 4.24609 4.26486 4.27448 4.31221 4.33590 Alpha virt. eigenvalues -- 4.35703 4.37213 4.40777 4.47873 4.49548 Alpha virt. eigenvalues -- 4.51214 4.52917 4.58565 4.61640 5.17629 Alpha virt. eigenvalues -- 5.50869 5.88921 6.93460 7.04098 7.10595 Alpha virt. eigenvalues -- 7.20313 7.36486 23.82706 23.85873 23.92219 Alpha virt. eigenvalues -- 23.95792 23.96924 23.97625 23.99858 24.02374 Alpha virt. eigenvalues -- 24.04637 24.13450 50.04052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.788071 -0.863155 0.255562 -0.022906 0.381546 -0.992448 2 C -0.863155 7.846255 -1.435586 0.230440 0.132843 0.231978 3 C 0.255562 -1.435586 7.374217 -0.754514 0.073606 -0.178406 4 C -0.022906 0.230440 -0.754514 5.926916 0.040052 0.205743 5 C 0.381546 0.132843 0.073606 0.040052 5.496541 -0.602060 6 C -0.992448 0.231978 -0.178406 0.205743 -0.602060 7.157062 7 H -0.030148 0.004525 0.002894 0.009455 -0.041708 0.402001 8 H -0.149520 0.023991 0.027065 -0.022638 -0.095205 0.549574 9 H -0.055362 0.014303 -0.020398 -0.027086 0.415083 -0.033737 10 C -0.222348 0.042294 -0.184507 0.127943 -0.139146 0.231147 11 H -0.001624 0.002909 -0.006131 -0.032076 -0.026551 0.030632 12 H -0.003055 0.000423 -0.000140 0.026741 -0.044480 -0.019541 13 H -0.009886 0.001908 -0.000044 -0.013640 -0.053157 -0.015415 14 O 0.034215 0.007504 0.070423 0.057299 0.045397 -0.126460 15 H 0.017181 -0.057564 -0.009528 0.081823 -0.026141 0.012853 16 H 0.018004 -0.013747 0.039726 0.382588 -0.032911 -0.016926 17 H -0.042905 -0.062430 0.500404 -0.080860 0.001513 0.036117 18 H 0.002748 -0.041625 0.371815 0.022469 -0.005522 0.003877 19 H -0.082824 0.550946 -0.073043 0.008582 -0.002537 0.010178 20 C 0.553779 -1.297472 0.866358 -0.292086 0.031314 -0.307026 21 C -0.114536 0.240604 -0.150148 0.046967 0.002505 0.019483 22 H 0.002788 -0.002586 -0.009819 -0.005643 -0.000012 0.000215 23 H -0.000208 0.035952 0.004238 0.002499 -0.000718 0.001077 24 H -0.002225 -0.026080 0.002706 0.007302 0.001397 -0.003134 25 C -0.079975 0.051842 -0.061612 -0.065810 0.016713 -0.027917 26 H -0.012849 -0.002008 0.005108 0.000166 0.000217 -0.004142 27 H 0.007392 -0.047307 -0.001956 -0.004045 0.000072 0.010276 28 H 0.003106 0.039341 0.001480 0.001748 -0.000472 0.001612 29 H -0.024282 0.039651 -0.027074 -0.001115 -0.000770 0.001772 30 H 0.429705 -0.018099 -0.021634 0.018041 0.008425 -0.081314 31 H 0.437050 -0.056046 -0.003182 -0.001936 -0.006651 -0.004962 7 8 9 10 11 12 1 C -0.030148 -0.149520 -0.055362 -0.222348 -0.001624 -0.003055 2 C 0.004525 0.023991 0.014303 0.042294 0.002909 0.000423 3 C 0.002894 0.027065 -0.020398 -0.184507 -0.006131 -0.000140 4 C 0.009455 -0.022638 -0.027086 0.127943 -0.032076 0.026741 5 C -0.041708 -0.095205 0.415083 -0.139146 -0.026551 -0.044480 6 C 0.402001 0.549574 -0.033737 0.231147 0.030632 -0.019541 7 H 0.612935 -0.040567 -0.008371 -0.010317 -0.000238 0.004382 8 H -0.040567 0.558751 0.007881 0.012360 -0.000398 0.000110 9 H -0.008371 0.007881 0.636620 0.007428 -0.007075 -0.008240 10 C -0.010317 0.012360 0.007428 5.645607 0.399547 0.405403 11 H -0.000238 -0.000398 -0.007075 0.399547 0.579160 -0.028730 12 H 0.004382 0.000110 -0.008240 0.405403 -0.028730 0.582548 13 H 0.000025 0.004074 0.007532 0.463986 -0.030226 -0.032642 14 O 0.000056 0.000616 0.005481 -0.010155 -0.000370 -0.000282 15 H 0.000068 -0.000327 -0.000609 -0.005990 0.000176 0.000075 16 H -0.000264 -0.000198 -0.007034 -0.033055 0.004475 -0.000345 17 H -0.000045 -0.000369 -0.001905 0.003642 0.000079 -0.000014 18 H 0.000127 -0.000086 0.000124 0.001915 -0.000016 0.000020 19 H -0.000043 0.001573 -0.000334 0.006243 0.000007 0.000008 20 C 0.005765 -0.005249 -0.002625 -0.034674 -0.000025 -0.000010 21 C -0.000293 0.001222 0.000276 0.004496 -0.000018 -0.000017 22 H 0.000001 0.000001 0.000001 -0.000023 0.000000 0.000000 23 H -0.000001 -0.000000 -0.000000 -0.000004 -0.000000 0.000000 24 H 0.000000 0.000001 -0.000001 0.000099 0.000000 0.000000 25 C -0.000382 -0.000041 -0.000302 -0.003478 -0.000013 -0.000026 26 H 0.000020 0.000039 -0.000000 -0.000001 0.000000 0.000000 27 H 0.000009 0.000007 0.000002 0.000027 -0.000000 0.000000 28 H -0.000002 -0.000003 -0.000000 0.000005 0.000000 -0.000000 29 H 0.000027 0.000012 -0.000004 0.000264 0.000000 0.000000 30 H -0.006726 0.007705 0.001632 0.005847 -0.000018 0.000043 31 H -0.006590 -0.006164 0.000353 -0.000947 0.000019 -0.000029 13 14 15 16 17 18 1 C -0.009886 0.034215 0.017181 0.018004 -0.042905 0.002748 2 C 0.001908 0.007504 -0.057564 -0.013747 -0.062430 -0.041625 3 C -0.000044 0.070423 -0.009528 0.039726 0.500404 0.371815 4 C -0.013640 0.057299 0.081823 0.382588 -0.080860 0.022469 5 C -0.053157 0.045397 -0.026141 -0.032911 0.001513 -0.005522 6 C -0.015415 -0.126460 0.012853 -0.016926 0.036117 0.003877 7 H 0.000025 0.000056 0.000068 -0.000264 -0.000045 0.000127 8 H 0.004074 0.000616 -0.000327 -0.000198 -0.000369 -0.000086 9 H 0.007532 0.005481 -0.000609 -0.007034 -0.001905 0.000124 10 C 0.463986 -0.010155 -0.005990 -0.033055 0.003642 0.001915 11 H -0.030226 -0.000370 0.000176 0.004475 0.000079 -0.000016 12 H -0.032642 -0.000282 0.000075 -0.000345 -0.000014 0.000020 13 H 0.533390 -0.001726 -0.000635 0.000259 -0.000021 0.000006 14 O -0.001726 8.150769 0.234523 -0.058981 0.005744 -0.013281 15 H -0.000635 0.234523 0.496192 -0.010337 0.000420 0.004255 16 H 0.000259 -0.058981 -0.010337 0.662786 -0.005659 -0.011185 17 H -0.000021 0.005744 0.000420 -0.005659 0.572139 -0.036709 18 H 0.000006 -0.013281 0.004255 -0.011185 -0.036709 0.625257 19 H -0.000041 -0.003035 0.001774 -0.000276 0.007569 -0.006718 20 C -0.000529 0.045489 0.003245 0.007674 -0.023541 -0.019316 21 C 0.000033 -0.009126 -0.002400 -0.002023 -0.001658 0.003088 22 H 0.000000 0.000238 0.000051 0.000010 0.000125 0.000634 23 H -0.000000 -0.000028 -0.000003 -0.000002 -0.000198 -0.000051 24 H 0.000000 0.000160 -0.000082 0.000051 0.000497 -0.000945 25 C 0.000062 0.005860 -0.000451 0.000919 -0.001043 -0.003798 26 H -0.000000 0.000021 0.000000 0.000000 0.000029 0.000024 27 H 0.000000 0.000008 0.000001 0.000000 0.000026 0.000011 28 H -0.000000 -0.000003 -0.000001 -0.000000 -0.000037 -0.000020 29 H 0.000000 0.000047 0.000018 -0.000012 0.005664 0.000241 30 H 0.000013 -0.000821 0.000075 -0.000265 0.001341 -0.000180 31 H 0.000047 0.000620 -0.000003 0.000148 -0.000001 -0.000387 19 20 21 22 23 24 1 C -0.082824 0.553779 -0.114536 0.002788 -0.000208 -0.002225 2 C 0.550946 -1.297472 0.240604 -0.002586 0.035952 -0.026080 3 C -0.073043 0.866358 -0.150148 -0.009819 0.004238 0.002706 4 C 0.008582 -0.292086 0.046967 -0.005643 0.002499 0.007302 5 C -0.002537 0.031314 0.002505 -0.000012 -0.000718 0.001397 6 C 0.010178 -0.307026 0.019483 0.000215 0.001077 -0.003134 7 H -0.000043 0.005765 -0.000293 0.000001 -0.000001 0.000000 8 H 0.001573 -0.005249 0.001222 0.000001 -0.000000 0.000001 9 H -0.000334 -0.002625 0.000276 0.000001 -0.000000 -0.000001 10 C 0.006243 -0.034674 0.004496 -0.000023 -0.000004 0.000099 11 H 0.000007 -0.000025 -0.000018 0.000000 -0.000000 0.000000 12 H 0.000008 -0.000010 -0.000017 0.000000 0.000000 0.000000 13 H -0.000041 -0.000529 0.000033 0.000000 -0.000000 0.000000 14 O -0.003035 0.045489 -0.009126 0.000238 -0.000028 0.000160 15 H 0.001774 0.003245 -0.002400 0.000051 -0.000003 -0.000082 16 H -0.000276 0.007674 -0.002023 0.000010 -0.000002 0.000051 17 H 0.007569 -0.023541 -0.001658 0.000125 -0.000198 0.000497 18 H -0.006718 -0.019316 0.003088 0.000634 -0.000051 -0.000945 19 H 0.607659 -0.112366 -0.006131 0.004081 -0.000201 -0.000011 20 C -0.112366 6.006358 0.026872 -0.049099 -0.063475 -0.029146 21 C -0.006131 0.026872 5.451913 0.425248 0.411153 0.418478 22 H 0.004081 -0.049099 0.425248 0.560908 -0.030207 -0.032940 23 H -0.000201 -0.063475 0.411153 -0.030207 0.571227 -0.029437 24 H -0.000011 -0.029146 0.418478 -0.032940 -0.029437 0.582090 25 C -0.002288 0.138960 -0.149555 0.004267 -0.020010 0.001974 26 H 0.003745 -0.044739 -0.004771 0.002895 -0.000098 -0.000301 27 H -0.000066 -0.013049 0.001954 -0.000283 0.000264 -0.000424 28 H -0.000352 -0.063292 -0.012607 -0.000133 0.003633 0.000395 29 H 0.008461 0.362251 -0.031476 0.007820 -0.004724 -0.007424 30 H 0.007985 -0.018524 0.000896 0.000024 -0.000017 0.000014 31 H -0.006834 -0.016388 -0.003546 0.000024 -0.000025 0.000030 25 26 27 28 29 30 1 C -0.079975 -0.012849 0.007392 0.003106 -0.024282 0.429705 2 C 0.051842 -0.002008 -0.047307 0.039341 0.039651 -0.018099 3 C -0.061612 0.005108 -0.001956 0.001480 -0.027074 -0.021634 4 C -0.065810 0.000166 -0.004045 0.001748 -0.001115 0.018041 5 C 0.016713 0.000217 0.000072 -0.000472 -0.000770 0.008425 6 C -0.027917 -0.004142 0.010276 0.001612 0.001772 -0.081314 7 H -0.000382 0.000020 0.000009 -0.000002 0.000027 -0.006726 8 H -0.000041 0.000039 0.000007 -0.000003 0.000012 0.007705 9 H -0.000302 -0.000000 0.000002 -0.000000 -0.000004 0.001632 10 C -0.003478 -0.000001 0.000027 0.000005 0.000264 0.005847 11 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000018 12 H -0.000026 0.000000 0.000000 -0.000000 0.000000 0.000043 13 H 0.000062 -0.000000 0.000000 -0.000000 0.000000 0.000013 14 O 0.005860 0.000021 0.000008 -0.000003 0.000047 -0.000821 15 H -0.000451 0.000000 0.000001 -0.000001 0.000018 0.000075 16 H 0.000919 0.000000 0.000000 -0.000000 -0.000012 -0.000265 17 H -0.001043 0.000029 0.000026 -0.000037 0.005664 0.001341 18 H -0.003798 0.000024 0.000011 -0.000020 0.000241 -0.000180 19 H -0.002288 0.003745 -0.000066 -0.000352 0.008461 0.007985 20 C 0.138960 -0.044739 -0.013049 -0.063292 0.362251 -0.018524 21 C -0.149555 -0.004771 0.001954 -0.012607 -0.031476 0.000896 22 H 0.004267 0.002895 -0.000283 -0.000133 0.007820 0.000024 23 H -0.020010 -0.000098 0.000264 0.003633 -0.004724 -0.000017 24 H 0.001974 -0.000301 -0.000424 0.000395 -0.007424 0.000014 25 C 5.555689 0.425988 0.425200 0.396251 -0.036098 -0.000612 26 H 0.425988 0.559127 -0.032022 -0.029611 0.008048 0.000274 27 H 0.425200 -0.032022 0.568384 -0.030280 -0.008883 0.000133 28 H 0.396251 -0.029611 -0.030280 0.576087 -0.003605 -0.000228 29 H -0.036098 0.008048 -0.008883 -0.003605 0.643414 0.004352 30 H -0.000612 0.000274 0.000133 -0.000228 0.004352 0.597058 31 H 0.002130 0.000572 -0.004579 0.000358 0.000077 -0.040225 31 1 C 0.437050 2 C -0.056046 3 C -0.003182 4 C -0.001936 5 C -0.006651 6 C -0.004962 7 H -0.006590 8 H -0.006164 9 H 0.000353 10 C -0.000947 11 H 0.000019 12 H -0.000029 13 H 0.000047 14 O 0.000620 15 H -0.000003 16 H 0.000148 17 H -0.000001 18 H -0.000387 19 H -0.006834 20 C -0.016388 21 C -0.003546 22 H 0.000024 23 H -0.000025 24 H 0.000030 25 C 0.002130 26 H 0.000572 27 H -0.004579 28 H 0.000358 29 H 0.000077 30 H -0.040225 31 H 0.606235 Mulliken charges: 1 1 C -0.220888 2 C 0.425997 3 C -0.657878 4 C 0.127577 5 C 0.430818 6 C -0.492110 7 H 0.103405 8 H 0.125786 9 H 0.076369 10 C -0.713606 11 H 0.116503 12 H 0.117798 13 H 0.146627 14 O -0.440202 15 H 0.261339 16 H 0.076580 17 H 0.122086 18 H 0.103227 19 H 0.078289 20 C 0.344567 21 C -0.566885 22 H 0.121416 23 H 0.119365 24 H 0.116958 25 C -0.572444 26 H 0.124270 27 H 0.129129 28 H 0.116630 29 H 0.063347 30 H 0.105101 31 H 0.110831 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004956 2 C 0.504285 3 C -0.432565 4 C 0.204157 5 C 0.507187 6 C -0.262919 10 C -0.332679 14 O -0.178863 20 C 0.407914 21 C -0.209146 25 C -0.202415 Electronic spatial extent (au): = 2279.9278 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7869 Y= -0.5984 Z= -0.9947 Tot= 1.4024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.2249 YY= -69.5529 ZZ= -73.8249 XY= 0.5767 XZ= -2.2740 YZ= -0.1843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6906 YY= 3.9813 ZZ= -0.2907 XY= 0.5767 XZ= -2.2740 YZ= -0.1843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9787 YYY= -20.4100 ZZZ= 3.4071 XYY= 8.2038 XXY= 1.4615 XXZ= -6.0366 XZZ= -0.1385 YZZ= -1.8468 YYZ= 4.3928 XYZ= 2.2325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2339.9404 YYYY= -630.2400 ZZZZ= -245.2925 XXXY= -4.2666 XXXZ= 7.0898 YYYX= -22.6407 YYYZ= -23.7514 ZZZX= 2.5339 ZZZY= -8.8894 XXYY= -506.4546 XXZZ= -430.3225 YYZZ= -150.2303 XXYZ= 3.3421 YYXZ= 2.3043 ZZXY= -1.8109 N-N= 6.859559397621D+02 E-N=-2.459815910905D+03 KE= 4.658360681895D+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 -0.010401737 -0.000366597 -0.008523807 2 6 -0.003854402 0.003875429 0.000090071 3 6 0.004760880 -0.008397075 0.005335179 4 6 0.012839787 -0.016461286 0.004697062 5 6 0.004350761 0.004518285 -0.006593622 6 6 -0.003161761 0.001614189 -0.006178343 7 1 0.000776998 0.001382616 0.012793664 8 1 0.006194152 -0.010790365 -0.003132016 9 1 -0.005118088 0.009694674 0.006855196 10 6 0.007762287 0.007584092 -0.004026694 11 1 -0.011517111 0.001596992 -0.003808269 12 1 -0.000185762 0.000228639 0.013050657 13 1 0.004588972 -0.012546152 -0.001849740 14 8 -0.006021128 0.016753363 -0.022201502 15 1 -0.000017288 0.001822069 0.021503337 16 1 -0.008977711 -0.004259074 -0.007184055 17 1 -0.004283963 0.009137278 0.003522493 18 1 -0.000033267 -0.003227880 -0.011639872 19 1 0.004739644 -0.009522583 -0.002991381 20 6 -0.002170822 -0.008182628 0.002529994 21 6 0.002636376 -0.002187846 0.011917155 22 1 0.005436392 -0.010203419 -0.003041476 23 1 0.006050746 0.010177359 -0.006047510 24 1 -0.010780526 0.002464176 -0.005865914 25 6 -0.009390752 -0.004181413 -0.008102809 26 1 0.005472390 -0.010642672 -0.001181026 27 1 -0.000611088 0.006230675 0.012252897 28 1 0.007899649 0.009689099 -0.003290223 29 1 -0.004436636 0.010293000 0.002043473 30 1 -0.004481826 0.008906309 0.002692900 31 1 0.011934832 -0.004999254 0.006374183 ------------------------------------------------------------------- Cartesian Forces: Max 0.022201502 RMS 0.007822772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021440618 RMS 0.004699220 Search for a local minimum. Step number 1 out of a maximum of 186 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 0.00230 0.00230 0.00278 0.00443 Eigenvalues --- 0.00455 0.00585 0.01564 0.01826 0.01920 Eigenvalues --- 0.03361 0.03428 0.03609 0.03864 0.04144 Eigenvalues --- 0.04360 0.04488 0.04575 0.04732 0.04787 Eigenvalues --- 0.04816 0.04999 0.05252 0.05259 0.05372 Eigenvalues --- 0.05373 0.05384 0.05471 0.05509 0.05673 Eigenvalues --- 0.06229 0.06707 0.07668 0.08031 0.08265 Eigenvalues --- 0.08418 0.08730 0.09725 0.12697 0.14432 Eigenvalues --- 0.15538 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16449 0.16922 0.17232 0.17811 Eigenvalues --- 0.19589 0.26646 0.27175 0.27455 0.27468 Eigenvalues --- 0.28402 0.28413 0.28549 0.28665 0.28799 Eigenvalues --- 0.28871 0.31675 0.31772 0.31791 0.31945 Eigenvalues --- 0.31960 0.32036 0.32046 0.32047 0.32081 Eigenvalues --- 0.32093 0.32107 0.32113 0.32154 0.32158 Eigenvalues --- 0.32159 0.32189 0.32245 0.32254 0.32343 Eigenvalues --- 0.44053 0.59413 RFO step: Lambda=-1.37355732D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04008986 RMS(Int)= 0.00057834 Iteration 2 RMS(Cart)= 0.00083452 RMS(Int)= 0.00016809 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00016809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91356 -0.00187 0.00000 -0.00655 -0.00654 2.90702 R2 2.89914 0.00015 0.00000 0.00069 0.00073 2.89987 R3 2.10760 -0.01027 0.00000 -0.03073 -0.03073 2.07687 R4 2.10695 -0.01386 0.00000 -0.04142 -0.04142 2.06553 R5 2.91775 -0.00125 0.00000 -0.00707 -0.00703 2.91072 R6 2.10945 -0.01104 0.00000 -0.03314 -0.03314 2.07631 R7 2.93345 -0.00224 0.00000 -0.00776 -0.00776 2.92569 R8 2.90708 -0.00012 0.00000 -0.00070 -0.00073 2.90635 R9 2.10758 -0.01061 0.00000 -0.03174 -0.03174 2.07584 R10 2.10649 -0.01191 0.00000 -0.03558 -0.03558 2.07090 R11 2.90611 -0.00589 0.00000 -0.01930 -0.01931 2.88681 R12 2.66391 0.01818 0.00000 0.04002 0.04002 2.70393 R13 2.11443 -0.01030 0.00000 -0.03117 -0.03117 2.08325 R14 2.89995 -0.00154 0.00000 -0.00223 -0.00226 2.89769 R15 2.11263 -0.01247 0.00000 -0.03762 -0.03762 2.07501 R16 2.90425 -0.00330 0.00000 -0.01094 -0.01094 2.89331 R17 2.10918 -0.01286 0.00000 -0.03859 -0.03859 2.07059 R18 2.10777 -0.01278 0.00000 -0.03826 -0.03826 2.06951 R19 2.10555 -0.01220 0.00000 -0.03638 -0.03638 2.06917 R20 2.10675 -0.01303 0.00000 -0.03893 -0.03893 2.06782 R21 2.10381 -0.01342 0.00000 -0.03992 -0.03992 2.06390 R22 1.78107 0.02144 0.00000 0.03527 0.03527 1.81635 R23 2.91268 -0.00333 0.00000 -0.01119 -0.01119 2.90149 R24 2.91245 -0.00303 0.00000 -0.01017 -0.01017 2.90228 R25 2.11228 -0.01131 0.00000 -0.03411 -0.03411 2.07816 R26 2.10554 -0.01195 0.00000 -0.03565 -0.03565 2.06989 R27 2.10637 -0.01318 0.00000 -0.03934 -0.03934 2.06702 R28 2.10221 -0.01238 0.00000 -0.03671 -0.03671 2.06550 R29 2.10564 -0.01200 0.00000 -0.03580 -0.03580 2.06984 R30 2.10398 -0.01351 0.00000 -0.04019 -0.04019 2.06379 R31 2.10499 -0.01262 0.00000 -0.03759 -0.03759 2.06739 A1 1.96653 -0.00122 0.00000 -0.00168 -0.00190 1.96463 A2 1.90514 0.00062 0.00000 -0.00485 -0.00487 1.90027 A3 1.93329 -0.00119 0.00000 -0.00583 -0.00597 1.92732 A4 1.91285 -0.00052 0.00000 -0.00655 -0.00647 1.90638 A5 1.86803 0.00347 0.00000 0.03303 0.03306 1.90109 A6 1.87563 -0.00114 0.00000 -0.01439 -0.01443 1.86120 A7 1.90542 0.00013 0.00000 0.00032 0.00032 1.90574 A8 1.87637 -0.00052 0.00000 0.00202 0.00200 1.87837 A9 1.95717 0.00238 0.00000 0.01945 0.01953 1.97670 A10 1.88940 0.00001 0.00000 -0.00721 -0.00726 1.88214 A11 1.95209 -0.00151 0.00000 -0.00631 -0.00644 1.94565 A12 1.88050 -0.00053 0.00000 -0.00897 -0.00907 1.87143 A13 1.98277 -0.00005 0.00000 0.00522 0.00512 1.98789 A14 1.90133 0.00080 0.00000 0.00238 0.00240 1.90374 A15 1.93125 -0.00074 0.00000 -0.00275 -0.00279 1.92846 A16 1.89708 0.00019 0.00000 0.00418 0.00412 1.90120 A17 1.88009 0.00064 0.00000 0.00375 0.00384 1.88393 A18 1.86760 -0.00089 0.00000 -0.01390 -0.01391 1.85369 A19 1.94782 0.00147 0.00000 -0.00111 -0.00106 1.94676 A20 1.90742 0.00559 0.00000 0.04180 0.04158 1.94900 A21 1.90698 -0.00185 0.00000 -0.01286 -0.01375 1.89324 A22 1.92376 -0.00728 0.00000 -0.04407 -0.04378 1.87998 A23 1.91517 -0.00113 0.00000 -0.02627 -0.02623 1.88893 A24 1.86057 0.00332 0.00000 0.04491 0.04417 1.90474 A25 1.91879 -0.00103 0.00000 -0.00085 -0.00102 1.91777 A26 1.88126 -0.00071 0.00000 -0.02763 -0.02766 1.85359 A27 1.96241 -0.00144 0.00000 -0.00355 -0.00361 1.95880 A28 1.88524 -0.00118 0.00000 -0.00483 -0.00516 1.88008 A29 1.93930 0.00375 0.00000 0.02530 0.02530 1.96460 A30 1.87375 0.00051 0.00000 0.00993 0.00979 1.88354 A31 1.93705 0.00217 0.00000 0.02264 0.02252 1.95957 A32 1.91010 -0.00037 0.00000 0.00398 0.00394 1.91404 A33 1.91351 0.00017 0.00000 -0.00259 -0.00244 1.91106 A34 1.91623 -0.00054 0.00000 -0.00273 -0.00291 1.91332 A35 1.92019 -0.00178 0.00000 -0.01862 -0.01860 1.90159 A36 1.86538 0.00027 0.00000 -0.00366 -0.00375 1.86163 A37 1.93919 0.00148 0.00000 0.00829 0.00830 1.94749 A38 1.93578 -0.00087 0.00000 -0.00373 -0.00374 1.93204 A39 1.94893 -0.00140 0.00000 -0.00914 -0.00914 1.93979 A40 1.87613 -0.00003 0.00000 0.00186 0.00186 1.87799 A41 1.88513 -0.00038 0.00000 -0.00453 -0.00452 1.88061 A42 1.87566 0.00125 0.00000 0.00759 0.00757 1.88323 A43 1.87688 0.00434 0.00000 0.02499 0.02499 1.90186 A44 1.96017 -0.00137 0.00000 -0.00758 -0.00768 1.95249 A45 1.96639 0.00040 0.00000 0.00512 0.00516 1.97155 A46 1.88818 -0.00047 0.00000 -0.01352 -0.01358 1.87461 A47 1.89360 0.00141 0.00000 0.01260 0.01260 1.90621 A48 1.88043 -0.00002 0.00000 -0.00320 -0.00336 1.87707 A49 1.87110 0.00008 0.00000 0.00667 0.00669 1.87779 A50 1.93882 0.00000 0.00000 -0.00343 -0.00346 1.93537 A51 1.94341 -0.00172 0.00000 -0.00862 -0.00864 1.93477 A52 1.96166 0.00069 0.00000 0.00617 0.00618 1.96784 A53 1.87905 0.00032 0.00000 -0.00230 -0.00235 1.87670 A54 1.88828 -0.00070 0.00000 -0.00627 -0.00626 1.88202 A55 1.84821 0.00147 0.00000 0.01491 0.01492 1.86312 A56 1.93972 0.00097 0.00000 0.00139 0.00135 1.94107 A57 1.95796 0.00088 0.00000 0.00806 0.00809 1.96604 A58 1.94692 -0.00311 0.00000 -0.01668 -0.01670 1.93023 A59 1.89322 -0.00132 0.00000 -0.00975 -0.00974 1.88348 A60 1.88007 0.00033 0.00000 -0.00373 -0.00381 1.87626 A61 1.84145 0.00230 0.00000 0.02117 0.02122 1.86267 D1 -0.94203 0.00142 0.00000 0.02143 0.02140 -0.92064 D2 1.10386 0.00121 0.00000 0.01416 0.01406 1.11793 D3 -3.11543 0.00160 0.00000 0.01567 0.01560 -3.09983 D4 1.18731 0.00038 0.00000 0.00852 0.00851 1.19582 D5 -3.04998 0.00017 0.00000 0.00125 0.00118 -3.04880 D6 -0.98609 0.00056 0.00000 0.00276 0.00272 -0.98337 D7 -3.03402 -0.00135 0.00000 -0.01556 -0.01548 -3.04950 D8 -0.98812 -0.00156 0.00000 -0.02283 -0.02281 -1.01093 D9 1.07577 -0.00117 0.00000 -0.02132 -0.02127 1.05450 D10 1.01227 -0.00080 0.00000 -0.03035 -0.03043 0.98184 D11 3.12987 -0.00033 0.00000 -0.01648 -0.01647 3.11340 D12 -1.11257 -0.00011 0.00000 -0.02009 -0.02014 -1.13271 D13 -1.11271 -0.00040 0.00000 -0.01836 -0.01841 -1.13113 D14 1.00489 0.00008 0.00000 -0.00448 -0.00445 1.00043 D15 3.04563 0.00029 0.00000 -0.00810 -0.00812 3.03751 D16 3.14155 -0.00068 0.00000 -0.01609 -0.01607 3.12548 D17 -1.02403 -0.00020 0.00000 -0.00221 -0.00211 -1.02615 D18 1.01671 0.00001 0.00000 -0.00583 -0.00578 1.01093 D19 0.91029 -0.00057 0.00000 0.00806 0.00796 0.91825 D20 -1.20707 -0.00135 0.00000 -0.00249 -0.00254 -1.20961 D21 3.02758 -0.00032 0.00000 0.01459 0.01452 3.04210 D22 -1.12735 -0.00002 0.00000 0.00949 0.00943 -1.11792 D23 3.03847 -0.00080 0.00000 -0.00106 -0.00107 3.03740 D24 0.98994 0.00023 0.00000 0.01602 0.01599 1.00593 D25 3.08666 0.00152 0.00000 0.02886 0.02878 3.11544 D26 0.96930 0.00074 0.00000 0.01831 0.01828 0.98758 D27 -1.07923 0.00177 0.00000 0.03539 0.03534 -1.04389 D28 -3.01340 -0.00100 0.00000 -0.03366 -0.03359 -3.04699 D29 -0.86865 0.00012 0.00000 -0.01889 -0.01887 -0.88752 D30 1.19666 0.00015 0.00000 -0.01638 -0.01639 1.18027 D31 1.12249 -0.00181 0.00000 -0.04381 -0.04375 1.07874 D32 -3.01595 -0.00069 0.00000 -0.02905 -0.02903 -3.04497 D33 -0.95063 -0.00066 0.00000 -0.02653 -0.02655 -0.97719 D34 -0.95196 -0.00060 0.00000 -0.02557 -0.02558 -0.97754 D35 1.19279 0.00052 0.00000 -0.01081 -0.01086 1.18193 D36 -3.02508 0.00055 0.00000 -0.00829 -0.00838 -3.03347 D37 -0.94458 -0.00020 0.00000 -0.01361 -0.01360 -0.95818 D38 1.18773 -0.00457 0.00000 -0.04126 -0.04126 1.14646 D39 -3.06576 0.00152 0.00000 0.02890 0.02877 -3.03699 D40 1.17515 0.00093 0.00000 -0.00410 -0.00407 1.17108 D41 -2.97573 -0.00345 0.00000 -0.03174 -0.03173 -3.00746 D42 -0.94603 0.00264 0.00000 0.03841 0.03829 -0.90773 D43 -3.09023 0.00032 0.00000 -0.01629 -0.01627 -3.10651 D44 -0.95793 -0.00406 0.00000 -0.04394 -0.04393 -1.00186 D45 1.07177 0.00203 0.00000 0.02622 0.02609 1.09787 D46 0.96277 -0.00087 0.00000 -0.01096 -0.01093 0.95184 D47 -1.08818 0.00152 0.00000 0.01121 0.01125 -1.07693 D48 3.13325 0.00220 0.00000 0.01875 0.01869 -3.13124 D49 -1.16011 -0.00393 0.00000 -0.03283 -0.03265 -1.19276 D50 3.07212 -0.00154 0.00000 -0.01065 -0.01047 3.06165 D51 1.01037 -0.00087 0.00000 -0.00312 -0.00303 1.00734 D52 3.07920 -0.00300 0.00000 -0.04581 -0.04600 3.03320 D53 1.02825 -0.00061 0.00000 -0.02363 -0.02382 1.00443 D54 -1.03350 0.00007 0.00000 -0.01609 -0.01637 -1.04988 D55 0.98790 0.00064 0.00000 0.01278 0.01390 1.00180 D56 3.13459 0.00143 0.00000 0.01032 0.01044 -3.13815 D57 -1.07112 -0.00194 0.00000 -0.01881 -0.02005 -1.09117 D58 -0.99726 0.00057 0.00000 0.02240 0.02253 -0.97472 D59 -3.11125 -0.00001 0.00000 0.00447 0.00456 -3.10669 D60 1.12367 0.00104 0.00000 0.02160 0.02159 1.14526 D61 1.05121 -0.00154 0.00000 -0.01400 -0.01391 1.03730 D62 -1.06278 -0.00212 0.00000 -0.03193 -0.03188 -1.09466 D63 -3.11104 -0.00108 0.00000 -0.01480 -0.01486 -3.12590 D64 3.10214 0.00049 0.00000 0.00950 0.00951 3.11165 D65 0.98815 -0.00009 0.00000 -0.00844 -0.00846 0.97968 D66 -1.06012 0.00096 0.00000 0.00870 0.00856 -1.05155 D67 0.99935 -0.00083 0.00000 -0.01699 -0.01704 0.98231 D68 3.08504 -0.00047 0.00000 -0.01165 -0.01170 3.07334 D69 -1.10658 -0.00040 0.00000 -0.01068 -0.01071 -1.11729 D70 -3.12473 -0.00042 0.00000 -0.00165 -0.00171 -3.12644 D71 -1.03904 -0.00006 0.00000 0.00369 0.00363 -1.03541 D72 1.05253 0.00001 0.00000 0.00467 0.00462 1.05715 D73 -1.06683 0.00055 0.00000 0.01262 0.01272 -1.05411 D74 1.01887 0.00092 0.00000 0.01796 0.01805 1.03692 D75 3.11043 0.00098 0.00000 0.01894 0.01904 3.12947 D76 1.01920 0.00089 0.00000 0.01993 0.01990 1.03910 D77 3.11342 0.00015 0.00000 0.00892 0.00892 3.12235 D78 -1.09934 0.00130 0.00000 0.02614 0.02613 -1.07321 D79 -1.16601 0.00030 0.00000 0.00934 0.00933 -1.15669 D80 0.92821 -0.00045 0.00000 -0.00167 -0.00165 0.92656 D81 2.99863 0.00070 0.00000 0.01555 0.01556 3.01419 D82 3.09688 -0.00051 0.00000 -0.00332 -0.00333 3.09355 D83 -1.09209 -0.00126 0.00000 -0.01432 -0.01430 -1.10639 D84 0.97834 -0.00010 0.00000 0.00290 0.00291 0.98124 D85 -0.93258 -0.00030 0.00000 -0.01602 -0.01603 -0.94861 D86 1.19037 -0.00069 0.00000 -0.02191 -0.02193 1.16844 D87 -3.03107 0.00072 0.00000 -0.00092 -0.00098 -3.03205 D88 1.24897 -0.00074 0.00000 -0.01285 -0.01282 1.23615 D89 -2.91127 -0.00113 0.00000 -0.01874 -0.01872 -2.92998 D90 -0.84952 0.00028 0.00000 0.00225 0.00223 -0.84729 D91 -3.00788 -0.00001 0.00000 -0.00669 -0.00666 -3.01454 D92 -0.88493 -0.00040 0.00000 -0.01258 -0.01256 -0.89749 D93 1.17682 0.00101 0.00000 0.00841 0.00839 1.18520 Item Value Threshold Converged? Maximum Force 0.021441 0.000450 NO RMS Force 0.004699 0.000300 NO Maximum Displacement 0.182136 0.001800 NO RMS Displacement 0.040118 0.001200 NO Predicted change in Energy=-7.405554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012354 -0.003835 -0.022826 2 6 0 -0.016851 -0.014281 1.515462 3 6 0 1.436345 -0.012941 2.026051 4 6 0 2.303488 1.111189 1.434643 5 6 0 2.289231 1.086034 -0.092715 6 6 0 0.843402 1.130917 -0.601489 7 1 0 0.836512 1.076728 -1.695836 8 1 0 0.401320 2.095955 -0.332067 9 1 0 2.717306 0.118707 -0.387236 10 6 0 3.159709 2.190387 -0.698407 11 1 0 4.191507 2.134132 -0.336249 12 1 0 3.186861 2.106960 -1.789126 13 1 0 2.772042 3.179991 -0.446959 14 8 0 1.851617 2.402739 1.853054 15 1 0 1.856495 2.439426 2.813510 16 1 0 3.342712 0.965092 1.772243 17 1 0 1.899875 -0.981032 1.792357 18 1 0 1.459384 0.081696 3.117588 19 1 0 -0.493071 0.916563 1.853040 20 6 0 -0.827753 -1.188250 2.116450 21 6 0 -0.923213 -1.093571 3.645953 22 1 0 -1.408323 -0.159738 3.949916 23 1 0 -1.515226 -1.919340 4.051013 24 1 0 0.053837 -1.137440 4.133936 25 6 0 -2.241646 -1.303087 1.527839 26 1 0 -2.788175 -0.358572 1.622184 27 1 0 -2.236250 -1.584135 0.472526 28 1 0 -2.816779 -2.070072 2.054935 29 1 0 -0.290656 -2.116914 1.874607 30 1 0 0.372750 -0.967804 -0.383841 31 1 0 -1.031498 0.089603 -0.406671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538330 0.000000 3 C 2.509324 1.540286 0.000000 4 C 2.954762 2.580153 1.537975 0.000000 5 C 2.547547 3.019097 2.534626 1.527631 0.000000 6 C 1.534546 2.555973 2.926424 2.505608 1.533391 7 H 2.164983 3.497280 3.924235 3.457326 2.163441 8 H 2.162377 2.835724 3.328579 2.776557 2.154400 9 H 2.756602 3.333701 2.735351 2.115540 1.098049 10 C 3.915738 4.455593 3.904780 2.539229 1.531074 11 H 4.726689 5.074919 4.216788 2.783359 2.185514 12 H 4.220219 5.067913 4.702538 3.487778 2.173899 13 H 4.250824 4.672516 4.253784 2.835474 2.177901 14 O 3.575599 3.073618 2.457211 1.430858 2.389819 15 H 4.184127 3.348885 2.609736 1.966034 3.234977 16 H 3.926520 3.508814 2.157592 1.102409 2.145348 17 H 2.811836 2.164514 1.098487 2.160613 2.824510 18 H 3.469226 2.180663 1.095875 2.145850 3.464591 19 H 2.144084 1.098734 2.148617 2.834374 3.399396 20 C 2.577638 1.548209 2.552579 3.944230 4.446164 21 C 3.934098 2.554476 3.059306 4.490262 5.389630 22 H 4.213752 2.807830 3.437286 4.660407 5.618427 23 H 4.745940 3.507619 4.055440 5.532817 6.377824 24 H 4.309073 2.850068 2.760255 4.171744 5.273083 25 C 3.010375 2.571164 3.929415 5.147393 5.372424 26 H 3.246086 2.794666 4.257832 5.302867 5.550479 27 H 2.772802 2.911681 4.286028 5.366531 5.284816 28 H 4.056011 3.515238 4.724582 6.059893 6.375323 29 H 2.853561 2.150586 2.726201 4.164589 4.559063 30 H 1.099033 2.160636 2.801888 3.369991 2.824165 31 H 1.093033 2.175982 3.466828 3.944135 3.481190 6 7 8 9 10 6 C 0.000000 7 H 1.095709 0.000000 8 H 1.095137 1.757294 0.000000 9 H 2.140558 2.483470 3.045710 0.000000 10 C 2.548950 2.762670 2.784211 2.141123 0.000000 11 H 3.505225 3.771282 3.790382 2.497560 1.094957 12 H 2.802667 2.567922 3.143626 2.477686 1.094242 13 H 2.818197 3.119244 2.609340 3.062356 1.092166 14 O 2.942585 3.922162 2.640497 3.314380 2.875090 15 H 3.794835 4.819907 3.482837 4.046172 3.754190 16 H 3.450891 4.280312 3.789295 2.402259 2.763864 17 H 3.362583 4.187196 4.028237 2.574537 4.224805 18 H 3.913034 4.954504 4.132416 3.723914 4.679690 19 H 2.803003 3.793147 2.639241 3.995239 4.634146 20 C 3.944425 4.736394 4.276899 4.532552 5.936199 21 C 5.109798 6.028394 5.268026 5.566831 6.806474 22 H 5.239403 6.200213 5.167043 5.992431 6.927979 23 H 6.042596 6.894444 6.245568 6.462663 7.829549 24 H 5.309719 6.285011 5.524560 5.395644 6.638705 25 C 4.469444 5.052787 4.690203 5.502746 6.806993 26 H 4.511280 5.119345 4.474000 5.880126 6.874565 27 H 4.243733 4.606935 4.598609 5.308161 6.688383 28 H 5.540744 6.108778 5.780114 6.432810 7.839056 29 H 4.238579 4.921171 4.805883 4.377416 6.089192 30 H 2.161831 2.473160 3.064330 2.584078 4.223773 31 H 2.153494 2.475040 2.466573 3.748967 4.697298 11 12 13 14 15 11 H 0.000000 12 H 1.766607 0.000000 13 H 1.766624 1.767734 0.000000 14 O 3.215631 3.890480 2.596413 0.000000 15 H 3.932743 4.802568 3.466601 0.961169 0.000000 16 H 2.555943 3.743193 3.186895 2.072853 2.338106 17 H 4.414384 4.900923 4.805135 3.384659 3.569897 18 H 4.858600 5.582268 4.901888 2.672103 2.410198 19 H 5.312319 5.312657 4.590650 2.776019 2.960080 20 C 6.499764 6.498389 6.213785 4.488162 4.566302 21 C 7.241295 7.528359 6.976401 4.810234 4.571849 22 H 7.415602 7.693519 6.925442 4.646539 4.325056 23 H 8.261083 8.510460 8.038382 5.903136 5.647898 24 H 6.914193 7.444773 6.856636 4.579007 4.217472 25 C 7.528264 7.217989 7.009628 5.531158 5.696851 26 H 7.665833 7.308689 6.907879 5.404239 5.551667 27 H 7.469651 6.938976 6.973187 5.874663 6.198371 28 H 8.515231 8.262451 8.065826 6.468439 6.538386 29 H 6.561179 6.584617 6.544234 5.001706 5.123674 30 H 4.920079 4.398662 4.792159 4.307122 4.902425 31 H 5.609353 4.876009 4.900922 4.332355 4.922574 16 17 18 19 20 16 H 0.000000 17 H 2.422722 0.000000 18 H 2.477352 1.754896 0.000000 19 H 3.836941 3.054626 2.471470 0.000000 20 C 4.706181 2.754620 2.801077 2.147472 0.000000 21 C 5.093820 3.379099 2.708724 2.727672 1.535400 22 H 5.346011 4.034075 2.995797 2.528437 2.180938 23 H 6.091987 4.200579 3.704554 3.730714 2.179367 24 H 4.562339 2.985853 2.120098 3.117775 2.202278 25 C 6.032365 4.162438 4.259407 2.844313 1.535820 26 H 6.273945 4.732254 4.524580 2.635672 2.185388 27 H 6.269979 4.383288 4.840356 3.346339 2.200699 28 H 6.872515 4.847864 4.903560 3.789508 2.176607 29 H 4.765565 2.468891 3.072707 3.040300 1.099717 30 H 4.147947 2.658594 3.813428 3.050266 2.782312 31 H 4.964661 3.817713 4.315664 2.465778 2.835589 21 22 23 24 25 21 C 0.000000 22 H 1.095339 0.000000 23 H 1.093822 1.765742 0.000000 24 H 1.093013 1.768523 1.755050 0.000000 25 C 2.503711 2.805018 2.697010 3.476841 0.000000 26 H 2.848499 2.713275 3.155251 3.872023 1.095310 27 H 3.469201 3.847935 3.665761 4.341653 1.092109 28 H 2.659038 3.037116 2.387695 3.665035 1.094018 29 H 2.141267 3.063759 2.505064 2.486486 2.142177 30 H 4.234923 4.754643 4.913023 4.532195 3.256071 31 H 4.223196 4.379956 4.913328 4.827080 2.673270 26 27 28 29 30 26 H 0.000000 27 H 1.768711 0.000000 28 H 1.765595 1.754185 0.000000 29 H 3.064814 2.456627 2.532984 0.000000 30 H 3.792986 2.814268 4.163618 2.619380 0.000000 31 H 2.720850 2.241833 3.729736 3.259110 1.757994 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 -0.211680 1.433742 -0.050791 2 6 0 -0.880161 0.057478 0.108864 3 6 0 -0.059517 -0.996096 -0.658603 4 6 0 1.434927 -1.007454 -0.295458 5 6 0 2.065648 0.372599 -0.472389 6 6 0 1.275029 1.413855 0.328856 7 1 0 1.709335 2.407299 0.170661 8 1 0 1.376642 1.193114 1.396692 9 1 0 1.963518 0.621971 -1.536858 10 6 0 3.557674 0.375970 -0.128826 11 1 0 4.108903 -0.362261 -0.720512 12 1 0 3.998608 1.357067 -0.329807 13 1 0 3.719463 0.144982 0.926303 14 8 0 1.646050 -1.412023 1.060678 15 1 0 1.258039 -2.281638 1.191302 16 1 0 1.952359 -1.711786 -0.967384 17 1 0 -0.162802 -0.815685 -1.737241 18 1 0 -0.458730 -2.000351 -0.476822 19 1 0 -0.851061 -0.204737 1.175453 20 6 0 -2.366042 0.045473 -0.325834 21 6 0 -3.037703 -1.303093 -0.029704 22 1 0 -2.998897 -1.532009 1.040745 23 1 0 -4.090753 -1.286824 -0.325118 24 1 0 -2.572713 -2.133816 -0.566697 25 6 0 -3.187842 1.171771 0.318249 26 1 0 -3.097171 1.154272 1.409659 27 1 0 -2.886816 2.162824 -0.028017 28 1 0 -4.248669 1.061902 0.074427 29 1 0 -2.391464 0.196511 -1.414833 30 1 0 -0.314165 1.759807 -1.095325 31 1 0 -0.724022 2.180071 0.561762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0859240 0.6407236 0.5439693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.0384534831 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 3.49D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272010/Gau-631137.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.001447 -0.000773 -0.002514 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -468.491801384 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0047 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 0.000162379 0.000333084 -0.000707779 2 6 0.000087856 0.000514073 -0.000031116 3 6 0.000090431 0.002601149 0.001574550 4 6 0.002524549 -0.006229432 0.001614781 5 6 0.000072961 0.001620104 -0.002581066 6 6 -0.000953833 -0.000161060 -0.000969529 7 1 0.000179783 -0.000038644 0.000679297 8 1 0.000245968 -0.000315398 -0.000282339 9 1 0.000085911 -0.000124469 0.000706763 10 6 0.000039268 0.000963439 -0.001368483 11 1 -0.000940936 -0.000318305 0.000152145 12 1 -0.000069067 -0.000248818 0.000575674 13 1 0.000157816 -0.000793495 0.000290521 14 8 -0.000844205 0.001894672 -0.000770149 15 1 0.000148906 -0.000256279 0.001821725 16 1 -0.001700590 0.000741617 0.000119241 17 1 0.000685576 0.001308710 -0.000275516 18 1 0.000257465 -0.000587292 -0.001002509 19 1 0.000260062 -0.000213566 -0.000492943 20 6 -0.000290755 -0.001264716 0.000463084 21 6 0.000815758 -0.000904912 0.002269303 22 1 0.000027114 -0.000252699 -0.000119959 23 1 -0.000150981 0.000538826 -0.000706204 24 1 -0.001083067 0.000442849 -0.000798678 25 6 -0.001043984 -0.000954081 -0.001053730 26 1 0.000192493 -0.000280618 0.000148418 27 1 0.000585108 0.001198874 0.000422187 28 1 0.000591576 0.000656962 0.000299462 29 1 -0.000396304 0.000490385 -0.000233832 30 1 -0.000398233 0.000078688 -0.000169539 31 1 0.000660978 -0.000439647 0.000426219 ------------------------------------------------------------------- Cartesian Forces: Max 0.006229432 RMS 0.001087962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002655300 RMS 0.000556540 Search for a local minimum. Step number 2 out of a maximum of 186 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= -7.12D-03 DEPred=-7.41D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 5.0454D-01 8.3483D-01 Trust test= 9.62D-01 RLast= 2.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00232 0.00278 0.00443 Eigenvalues --- 0.00452 0.00573 0.01564 0.01799 0.01914 Eigenvalues --- 0.03310 0.03334 0.03535 0.03751 0.04307 Eigenvalues --- 0.04377 0.04558 0.04587 0.04753 0.04787 Eigenvalues --- 0.04870 0.04943 0.05221 0.05234 0.05395 Eigenvalues --- 0.05440 0.05452 0.05480 0.05493 0.05709 Eigenvalues --- 0.06238 0.06677 0.07691 0.08245 0.08276 Eigenvalues --- 0.08504 0.08840 0.09782 0.12781 0.14480 Eigenvalues --- 0.15752 0.15900 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16104 0.16627 0.17168 0.17331 0.17980 Eigenvalues --- 0.19705 0.26711 0.27107 0.27354 0.27466 Eigenvalues --- 0.28264 0.28413 0.28471 0.28671 0.28757 Eigenvalues --- 0.28828 0.31051 0.31773 0.31817 0.31931 Eigenvalues --- 0.31952 0.31980 0.32040 0.32059 0.32072 Eigenvalues --- 0.32087 0.32103 0.32125 0.32146 0.32156 Eigenvalues --- 0.32183 0.32227 0.32250 0.32253 0.32524 Eigenvalues --- 0.43640 0.58910 RFO step: Lambda=-4.91077906D-04 EMin= 2.29867567D-03 Quartic linear search produced a step of 0.03058. Iteration 1 RMS(Cart)= 0.02926106 RMS(Int)= 0.00054180 Iteration 2 RMS(Cart)= 0.00066644 RMS(Int)= 0.00002161 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90702 0.00059 -0.00020 0.00075 0.00056 2.90759 R2 2.89987 -0.00067 0.00002 -0.00246 -0.00243 2.89744 R3 2.07687 -0.00015 -0.00094 -0.00021 -0.00115 2.07572 R4 2.06553 -0.00080 -0.00127 -0.00220 -0.00347 2.06207 R5 2.91072 0.00075 -0.00022 0.00147 0.00128 2.91200 R6 2.07631 -0.00044 -0.00101 -0.00113 -0.00215 2.07416 R7 2.92569 0.00091 -0.00024 0.00348 0.00325 2.92894 R8 2.90635 -0.00231 -0.00002 -0.00819 -0.00822 2.89813 R9 2.07584 -0.00081 -0.00097 -0.00230 -0.00327 2.07257 R10 2.07090 -0.00104 -0.00109 -0.00302 -0.00411 2.06679 R11 2.88681 0.00266 -0.00059 0.01113 0.01053 2.89733 R12 2.70393 0.00201 0.00122 0.00434 0.00557 2.70950 R13 2.08325 -0.00167 -0.00095 -0.00512 -0.00608 2.07717 R14 2.89769 0.00000 -0.00007 0.00132 0.00122 2.89891 R15 2.07501 -0.00005 -0.00115 0.00019 -0.00096 2.07406 R16 2.89331 -0.00061 -0.00033 -0.00208 -0.00242 2.89089 R17 2.07059 -0.00068 -0.00118 -0.00183 -0.00301 2.06758 R18 2.06951 -0.00045 -0.00117 -0.00109 -0.00226 2.06725 R19 2.06917 -0.00082 -0.00111 -0.00230 -0.00341 2.06576 R20 2.06782 -0.00055 -0.00119 -0.00142 -0.00261 2.06521 R21 2.06390 -0.00071 -0.00122 -0.00190 -0.00312 2.06078 R22 1.81635 0.00181 0.00108 0.00284 0.00392 1.82026 R23 2.90149 0.00066 -0.00034 0.00250 0.00216 2.90365 R24 2.90228 -0.00028 -0.00031 -0.00092 -0.00124 2.90104 R25 2.07816 -0.00056 -0.00104 -0.00149 -0.00253 2.07563 R26 2.06989 -0.00026 -0.00109 -0.00051 -0.00160 2.06830 R27 2.06702 -0.00059 -0.00120 -0.00153 -0.00273 2.06429 R28 2.06550 -0.00134 -0.00112 -0.00393 -0.00505 2.06044 R29 2.06984 -0.00033 -0.00109 -0.00072 -0.00181 2.06802 R30 2.06379 -0.00072 -0.00123 -0.00192 -0.00315 2.06064 R31 2.06739 -0.00063 -0.00115 -0.00166 -0.00281 2.06459 A1 1.96463 0.00030 -0.00006 0.00087 0.00077 1.96540 A2 1.90027 -0.00008 -0.00015 0.00186 0.00169 1.90196 A3 1.92732 -0.00017 -0.00018 -0.00254 -0.00270 1.92462 A4 1.90638 0.00009 -0.00020 0.00207 0.00189 1.90827 A5 1.90109 -0.00002 0.00101 0.00095 0.00196 1.90305 A6 1.86120 -0.00013 -0.00044 -0.00339 -0.00384 1.85736 A7 1.90574 0.00008 0.00001 -0.00122 -0.00123 1.90451 A8 1.87837 0.00032 0.00006 -0.00206 -0.00200 1.87637 A9 1.97670 -0.00125 0.00060 -0.00723 -0.00662 1.97009 A10 1.88214 -0.00034 -0.00022 -0.00069 -0.00092 1.88122 A11 1.94565 0.00115 -0.00020 0.01010 0.00991 1.95555 A12 1.87143 0.00005 -0.00028 0.00098 0.00067 1.87210 A13 1.98789 0.00015 0.00016 -0.00139 -0.00130 1.98660 A14 1.90374 0.00053 0.00007 0.00353 0.00356 1.90730 A15 1.92846 0.00015 -0.00009 0.00640 0.00631 1.93477 A16 1.90120 -0.00104 0.00013 -0.01375 -0.01362 1.88758 A17 1.88393 0.00020 0.00012 0.00533 0.00545 1.88938 A18 1.85369 -0.00003 -0.00043 -0.00035 -0.00078 1.85291 A19 1.94676 0.00005 -0.00003 0.00473 0.00463 1.95139 A20 1.94900 -0.00064 0.00127 -0.00735 -0.00607 1.94292 A21 1.89324 0.00016 -0.00042 0.00148 0.00101 1.89424 A22 1.87998 0.00042 -0.00134 0.00256 0.00126 1.88124 A23 1.88893 0.00030 -0.00080 0.00621 0.00542 1.89436 A24 1.90474 -0.00027 0.00135 -0.00752 -0.00621 1.89853 A25 1.91777 0.00012 -0.00003 0.00810 0.00797 1.92574 A26 1.85359 -0.00065 -0.00085 -0.00974 -0.01056 1.84304 A27 1.95880 0.00071 -0.00011 0.00405 0.00396 1.96276 A28 1.88008 0.00027 -0.00016 -0.00095 -0.00108 1.87900 A29 1.96460 -0.00063 0.00077 -0.00270 -0.00193 1.96267 A30 1.88354 0.00017 0.00030 0.00038 0.00066 1.88419 A31 1.95957 -0.00021 0.00069 0.00024 0.00085 1.96042 A32 1.91404 0.00018 0.00012 0.00028 0.00042 1.91446 A33 1.91106 0.00008 -0.00007 0.00115 0.00111 1.91217 A34 1.91332 0.00006 -0.00009 -0.00175 -0.00180 1.91152 A35 1.90159 -0.00006 -0.00057 0.00022 -0.00035 1.90124 A36 1.86163 -0.00004 -0.00011 -0.00015 -0.00028 1.86135 A37 1.94749 -0.00074 0.00025 -0.00590 -0.00565 1.94183 A38 1.93204 -0.00010 -0.00011 0.00046 0.00034 1.93239 A39 1.93979 -0.00033 -0.00028 -0.00200 -0.00229 1.93750 A40 1.87799 0.00043 0.00006 0.00269 0.00274 1.88073 A41 1.88061 0.00037 -0.00014 0.00047 0.00032 1.88093 A42 1.88323 0.00044 0.00023 0.00476 0.00499 1.88822 A43 1.90186 -0.00064 0.00076 -0.00437 -0.00360 1.89826 A44 1.95249 0.00133 -0.00023 0.00890 0.00866 1.96115 A45 1.97155 -0.00120 0.00016 -0.00931 -0.00916 1.96239 A46 1.87461 -0.00016 -0.00042 -0.00176 -0.00222 1.87238 A47 1.90621 -0.00018 0.00039 -0.00112 -0.00071 1.90550 A48 1.87707 -0.00017 -0.00010 0.00432 0.00421 1.88128 A49 1.87779 0.00040 0.00020 -0.00073 -0.00055 1.87724 A50 1.93537 -0.00002 -0.00011 -0.00128 -0.00139 1.93398 A51 1.93477 -0.00061 -0.00026 -0.00364 -0.00391 1.93086 A52 1.96784 -0.00007 0.00019 0.00051 0.00070 1.96854 A53 1.87670 0.00011 -0.00007 -0.00127 -0.00135 1.87535 A54 1.88202 0.00003 -0.00019 0.00002 -0.00017 1.88185 A55 1.86312 0.00060 0.00046 0.00590 0.00635 1.86948 A56 1.94107 -0.00008 0.00004 -0.00267 -0.00265 1.93842 A57 1.96604 -0.00059 0.00025 -0.00318 -0.00294 1.96310 A58 1.93023 -0.00048 -0.00051 -0.00142 -0.00193 1.92829 A59 1.88348 0.00010 -0.00030 -0.00184 -0.00215 1.88133 A60 1.87626 0.00015 -0.00012 -0.00035 -0.00047 1.87579 A61 1.86267 0.00098 0.00065 0.01004 0.01069 1.87336 D1 -0.92064 0.00009 0.00065 -0.01295 -0.01230 -0.93293 D2 1.11793 -0.00010 0.00043 -0.01555 -0.01513 1.10279 D3 -3.09983 -0.00057 0.00048 -0.01998 -0.01951 -3.11933 D4 1.19582 0.00033 0.00026 -0.00847 -0.00822 1.18760 D5 -3.04880 0.00014 0.00004 -0.01108 -0.01106 -3.05986 D6 -0.98337 -0.00032 0.00008 -0.01551 -0.01543 -0.99880 D7 -3.04950 0.00002 -0.00047 -0.01294 -0.01341 -3.06291 D8 -1.01093 -0.00017 -0.00070 -0.01554 -0.01625 -1.02718 D9 1.05450 -0.00063 -0.00065 -0.01997 -0.02062 1.03388 D10 0.98184 -0.00013 -0.00093 -0.00319 -0.00417 0.97768 D11 3.11340 -0.00007 -0.00050 -0.00507 -0.00560 3.10780 D12 -1.13271 0.00003 -0.00062 -0.00442 -0.00505 -1.13776 D13 -1.13113 -0.00028 -0.00056 -0.00755 -0.00814 -1.13927 D14 1.00043 -0.00022 -0.00014 -0.00943 -0.00957 0.99086 D15 3.03751 -0.00012 -0.00025 -0.00879 -0.00903 3.02848 D16 3.12548 -0.00016 -0.00049 -0.00517 -0.00569 3.11979 D17 -1.02615 -0.00010 -0.00006 -0.00705 -0.00712 -1.03326 D18 1.01093 0.00000 -0.00018 -0.00640 -0.00658 1.00435 D19 0.91825 -0.00003 0.00024 0.00955 0.00976 0.92801 D20 -1.20961 0.00081 -0.00008 0.02563 0.02556 -1.18405 D21 3.04210 0.00046 0.00044 0.02032 0.02075 3.06285 D22 -1.11792 -0.00027 0.00029 0.01303 0.01330 -1.10463 D23 3.03740 0.00058 -0.00003 0.02911 0.02910 3.06650 D24 1.00593 0.00022 0.00049 0.02380 0.02428 1.03021 D25 3.11544 -0.00076 0.00088 0.00653 0.00739 3.12283 D26 0.98758 0.00008 0.00056 0.02262 0.02319 1.01077 D27 -1.04389 -0.00028 0.00108 0.01730 0.01838 -1.02551 D28 -3.04699 0.00021 -0.00103 -0.02406 -0.02510 -3.07208 D29 -0.88752 0.00009 -0.00058 -0.02576 -0.02637 -0.91388 D30 1.18027 -0.00023 -0.00050 -0.03327 -0.03378 1.14649 D31 1.07874 0.00016 -0.00134 -0.02481 -0.02611 1.05262 D32 -3.04497 0.00004 -0.00089 -0.02651 -0.02739 -3.07236 D33 -0.97719 -0.00028 -0.00081 -0.03402 -0.03480 -1.01198 D34 -0.97754 -0.00009 -0.00078 -0.03021 -0.03099 -1.00853 D35 1.18193 -0.00021 -0.00033 -0.03191 -0.03226 1.14967 D36 -3.03347 -0.00053 -0.00026 -0.03942 -0.03967 -3.07314 D37 -0.95818 0.00036 -0.00042 0.00846 0.00806 -0.95012 D38 1.14646 0.00048 -0.00126 0.00993 0.00866 1.15513 D39 -3.03699 -0.00014 0.00088 -0.00299 -0.00211 -3.03910 D40 1.17108 0.00038 -0.00012 0.00193 0.00184 1.17291 D41 -3.00746 0.00050 -0.00097 0.00340 0.00243 -3.00503 D42 -0.90773 -0.00012 0.00117 -0.00952 -0.00833 -0.91607 D43 -3.10651 -0.00009 -0.00050 -0.00277 -0.00325 -3.10976 D44 -1.00186 0.00003 -0.00134 -0.00129 -0.00265 -1.00451 D45 1.09787 -0.00059 0.00080 -0.01421 -0.01342 1.08445 D46 0.95184 -0.00024 -0.00033 -0.02012 -0.02050 0.93134 D47 -1.07693 -0.00026 0.00034 -0.01775 -0.01741 -1.09434 D48 -3.13124 -0.00045 0.00057 -0.01443 -0.01386 3.13809 D49 -1.19276 0.00025 -0.00100 -0.01569 -0.01671 -1.20947 D50 3.06165 0.00023 -0.00032 -0.01332 -0.01362 3.04804 D51 1.00734 0.00004 -0.00009 -0.00999 -0.01006 0.99728 D52 3.03320 0.00017 -0.00141 -0.01151 -0.01296 3.02025 D53 1.00443 0.00015 -0.00073 -0.00915 -0.00986 0.99457 D54 -1.04988 -0.00003 -0.00050 -0.00582 -0.00631 -1.05619 D55 1.00180 -0.00009 0.00043 -0.00279 -0.00229 0.99951 D56 -3.13815 -0.00016 0.00032 0.00019 0.00048 -3.13767 D57 -1.09117 0.00029 -0.00061 0.00494 0.00427 -1.08690 D58 -0.97472 0.00054 0.00069 0.02080 0.02151 -0.95322 D59 -3.10669 0.00040 0.00014 0.02152 0.02167 -3.08502 D60 1.14526 0.00046 0.00066 0.02256 0.02322 1.16848 D61 1.03730 -0.00003 -0.00043 0.01298 0.01255 1.04985 D62 -1.09466 -0.00016 -0.00097 0.01370 0.01272 -1.08195 D63 -3.12590 -0.00011 -0.00045 0.01474 0.01426 -3.11164 D64 3.11165 -0.00002 0.00029 0.01122 0.01152 3.12317 D65 0.97968 -0.00015 -0.00026 0.01195 0.01169 0.99137 D66 -1.05155 -0.00010 0.00026 0.01299 0.01323 -1.03832 D67 0.98231 -0.00025 -0.00052 -0.00598 -0.00647 0.97584 D68 3.07334 -0.00025 -0.00036 -0.00619 -0.00651 3.06683 D69 -1.11729 0.00001 -0.00033 -0.00121 -0.00152 -1.11881 D70 -3.12644 -0.00002 -0.00005 0.00591 0.00582 -3.12061 D71 -1.03541 -0.00003 0.00011 0.00570 0.00578 -1.02963 D72 1.05715 0.00024 0.00014 0.01067 0.01078 1.06792 D73 -1.05411 0.00005 0.00039 0.00337 0.00377 -1.05034 D74 1.03692 0.00004 0.00055 0.00317 0.00372 1.04064 D75 3.12947 0.00031 0.00058 0.00814 0.00872 3.13819 D76 1.03910 -0.00031 0.00061 -0.00292 -0.00233 1.03677 D77 3.12235 -0.00058 0.00027 -0.00772 -0.00746 3.11489 D78 -1.07321 -0.00029 0.00080 -0.00239 -0.00160 -1.07481 D79 -1.15669 0.00042 0.00029 0.00358 0.00386 -1.15283 D80 0.92656 0.00015 -0.00005 -0.00122 -0.00127 0.92529 D81 3.01419 0.00045 0.00048 0.00411 0.00458 3.01878 D82 3.09355 0.00014 -0.00010 0.00267 0.00257 3.09612 D83 -1.10639 -0.00013 -0.00044 -0.00213 -0.00255 -1.10894 D84 0.98124 0.00017 0.00009 0.00320 0.00330 0.98454 D85 -0.94861 -0.00057 -0.00049 -0.05987 -0.06037 -1.00898 D86 1.16844 -0.00090 -0.00067 -0.06644 -0.06711 1.10134 D87 -3.03205 -0.00038 -0.00003 -0.05677 -0.05681 -3.08886 D88 1.23615 0.00016 -0.00039 -0.05586 -0.05625 1.17990 D89 -2.92998 -0.00018 -0.00057 -0.06242 -0.06298 -2.99297 D90 -0.84729 0.00035 0.00007 -0.05275 -0.05269 -0.89997 D91 -3.01454 0.00008 -0.00020 -0.05174 -0.05194 -3.06648 D92 -0.89749 -0.00026 -0.00038 -0.05830 -0.05868 -0.95617 D93 1.18520 0.00026 0.00026 -0.04863 -0.04838 1.13683 Item Value Threshold Converged? Maximum Force 0.002655 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.215512 0.001800 NO RMS Displacement 0.029295 0.001200 NO Predicted change in Energy=-2.664459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005913 -0.033234 -0.024899 2 6 0 -0.008161 -0.021222 1.513619 3 6 0 1.443098 -0.010896 2.031601 4 6 0 2.304377 1.111179 1.439017 5 6 0 2.291806 1.089669 -0.093984 6 6 0 0.849214 1.102931 -0.615543 7 1 0 0.854407 1.029090 -1.707154 8 1 0 0.391378 2.065305 -0.368706 9 1 0 2.740191 0.129398 -0.379344 10 6 0 3.142876 2.206524 -0.701101 11 1 0 4.171264 2.166064 -0.332644 12 1 0 3.175279 2.119463 -1.790006 13 1 0 2.737718 3.187341 -0.449967 14 8 0 1.843663 2.401135 1.862754 15 1 0 1.849346 2.431282 2.825508 16 1 0 3.339788 0.975041 1.781967 17 1 0 1.919558 -0.969533 1.793113 18 1 0 1.466903 0.078154 3.121410 19 1 0 -0.484517 0.914902 1.832177 20 6 0 -0.833203 -1.185946 2.117767 21 6 0 -0.920928 -1.107194 3.649782 22 1 0 -1.388133 -0.168885 3.964763 23 1 0 -1.529854 -1.924460 4.042941 24 1 0 0.054484 -1.172844 4.132588 25 6 0 -2.251247 -1.263548 1.534785 26 1 0 -2.793997 -0.326802 1.694571 27 1 0 -2.251094 -1.470091 0.464082 28 1 0 -2.820972 -2.059654 2.019814 29 1 0 -0.316888 -2.120173 1.858789 30 1 0 0.401691 -0.997683 -0.370924 31 1 0 -1.011359 0.039796 -0.412892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538629 0.000000 3 C 2.509022 1.540963 0.000000 4 C 2.955616 2.575991 1.533626 0.000000 5 C 2.547743 3.017999 2.539618 1.533203 0.000000 6 C 1.533261 2.555806 2.932692 2.517695 1.534038 7 H 2.162974 3.495792 3.925101 3.465190 2.161505 8 H 2.161169 2.838375 3.343381 2.799604 2.153825 9 H 2.761948 3.340574 2.741312 2.111934 1.097543 10 C 3.913349 4.449367 3.908178 2.546167 1.529796 11 H 4.720357 5.065619 4.215649 2.781516 2.178978 12 H 4.218363 5.062683 4.705694 3.493092 2.171978 13 H 4.244473 4.657295 4.250052 2.840157 2.173888 14 O 3.587019 3.069032 2.450888 1.433805 2.397832 15 H 4.194866 3.344572 2.599915 1.967761 3.243321 16 H 3.923787 3.503329 2.152167 1.099193 2.151883 17 H 2.800689 2.166451 1.096757 2.145421 2.817803 18 H 3.470758 2.184189 1.093701 2.144517 3.470215 19 H 2.142011 1.097598 2.147690 2.823301 3.383579 20 C 2.573689 1.549927 2.563146 3.947391 4.453757 21 C 3.938997 2.564307 3.067409 4.495693 5.400338 22 H 4.228376 2.816777 3.431901 4.653235 5.621329 23 H 4.741586 3.512170 4.067636 5.540475 6.387818 24 H 4.311121 2.861670 2.773539 4.187375 5.290415 25 C 3.006835 2.564226 3.932448 5.138308 5.369343 26 H 3.298826 2.808382 4.262202 5.303444 5.574111 27 H 2.719878 2.869059 4.270061 5.325952 5.244211 28 H 4.034663 3.510462 4.730734 6.054809 6.366073 29 H 2.829805 2.149431 2.752538 4.181970 4.574024 30 H 1.098425 2.161703 2.798286 3.367996 2.829535 31 H 1.091199 2.172919 3.464459 3.946079 3.480638 6 7 8 9 10 6 C 0.000000 7 H 1.094118 0.000000 8 H 1.093940 1.754873 0.000000 9 H 2.139942 2.475622 3.043808 0.000000 10 C 2.546786 2.763256 2.775098 2.140125 0.000000 11 H 3.499472 3.766103 3.781400 2.489611 1.093152 12 H 2.797012 2.565584 3.126200 2.477827 1.092860 13 H 2.817557 3.128167 2.602091 3.058760 1.090515 14 O 2.969212 3.950364 2.683529 3.315351 2.880830 15 H 3.821729 4.847790 3.530242 4.045164 3.763071 16 H 3.459389 4.284158 3.808830 2.397060 2.778660 17 H 3.352964 4.169041 4.027286 2.569174 4.219591 18 H 3.923842 4.959281 4.157696 3.725476 4.685129 19 H 2.793837 3.785845 2.633345 3.988306 4.609095 20 C 3.942141 4.731219 4.272328 4.553552 5.938356 21 C 5.119674 6.034259 5.285371 5.582724 6.813620 22 H 5.253803 6.215688 5.190108 6.000275 6.924081 23 H 6.043720 6.889975 6.250759 6.481375 7.836158 24 H 5.324989 6.292136 5.555246 5.409842 6.657541 25 C 4.453874 5.040977 4.657039 5.524368 6.792433 26 H 4.544640 5.169239 4.486191 5.927603 6.885016 27 H 4.171084 4.539197 4.491683 5.308734 6.630992 28 H 5.515190 6.077750 5.748001 6.440065 7.821198 29 H 4.227353 4.899565 4.793913 4.406307 6.102729 30 H 2.161642 2.469468 3.063007 2.595951 4.229663 31 H 2.152454 2.476873 2.464206 3.752770 4.694192 11 12 13 14 15 11 H 0.000000 12 H 1.765804 0.000000 13 H 1.764036 1.768482 0.000000 14 O 3.208232 3.898101 2.601179 0.000000 15 H 3.928812 4.812307 3.477005 0.963243 0.000000 16 H 2.565437 3.754431 3.199733 2.068492 2.330458 17 H 4.406925 4.894637 4.793787 3.372241 3.554759 18 H 4.858336 5.586367 4.902729 2.668783 2.402297 19 H 5.284709 5.288221 4.555761 2.762290 2.955170 20 C 6.502706 6.501103 6.202450 4.483057 4.558652 21 C 7.245989 7.535351 6.974000 4.810905 4.568880 22 H 7.404498 7.692765 6.912073 4.633352 4.305815 23 H 8.269274 8.515566 8.032989 5.902932 5.645674 24 H 6.930692 7.460279 6.871010 4.596372 4.233169 25 C 7.516527 7.207370 6.974197 5.505066 5.668562 26 H 7.670648 7.332035 6.895515 5.383105 5.517852 27 H 7.423145 6.885588 6.885884 5.806006 6.132752 28 H 8.501889 8.242255 8.033045 6.456170 6.529129 29 H 6.581620 6.594198 6.544515 5.011010 5.132530 30 H 4.921427 4.407174 4.793506 4.315155 4.906188 31 H 5.602414 4.873335 4.895304 4.348061 4.938631 16 17 18 19 20 16 H 0.000000 17 H 2.408017 0.000000 18 H 2.471075 1.751262 0.000000 19 H 3.825108 3.054864 2.484011 0.000000 20 C 4.711315 2.780275 2.809936 2.148653 0.000000 21 C 5.096876 3.396252 2.717714 2.753728 1.536544 22 H 5.331642 4.037069 2.987224 2.557155 2.180311 23 H 6.101847 4.227536 3.720247 3.747291 2.176470 24 H 4.575157 2.998830 2.140656 3.152951 2.201741 25 C 6.027607 4.189127 4.259364 2.820536 1.535166 26 H 6.271025 4.758195 4.511667 2.625731 2.182186 27 H 6.242872 4.405816 4.825138 3.268129 2.196776 28 H 6.871747 4.869536 4.916260 3.787112 2.173519 29 H 4.791402 2.515944 3.099801 3.039818 1.098376 30 H 4.142342 2.643438 3.806376 3.049098 2.784598 31 H 4.962315 3.804665 4.316775 2.466517 2.817520 21 22 23 24 25 21 C 0.000000 22 H 1.094495 0.000000 23 H 1.092378 1.763020 0.000000 24 H 1.090339 1.765571 1.755873 0.000000 25 C 2.503478 2.801436 2.692222 3.474651 0.000000 26 H 2.817845 2.674914 3.108925 3.843639 1.094351 27 H 3.471270 3.833094 3.678977 4.343038 1.090443 28 H 2.678459 3.067713 2.403811 3.676750 1.092531 29 H 2.144445 3.064347 2.506016 2.491087 2.140217 30 H 4.234075 4.763251 4.906321 4.520271 3.277269 31 H 4.222450 4.398792 4.897100 4.823682 2.651315 26 27 28 29 30 26 H 0.000000 27 H 1.765207 0.000000 28 H 1.763317 1.758593 0.000000 29 H 3.062551 2.471633 2.509986 0.000000 30 H 3.863777 2.820935 4.150779 2.597683 0.000000 31 H 2.784527 2.141444 3.687878 3.210653 1.753521 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 -0.209681 1.434216 -0.082837 2 6 0 -0.876188 0.059287 0.098047 3 6 0 -0.056943 -1.002535 -0.660857 4 6 0 1.432296 -1.014187 -0.294741 5 6 0 2.072155 0.368339 -0.467706 6 6 0 1.273646 1.425835 0.305184 7 1 0 1.707116 2.414347 0.126182 8 1 0 1.370685 1.230523 1.377164 9 1 0 1.986124 0.601699 -1.536697 10 6 0 3.557486 0.374782 -0.101613 11 1 0 4.111075 -0.370856 -0.678277 12 1 0 4.001942 1.351923 -0.306546 13 1 0 3.700474 0.150882 0.956048 14 8 0 1.631617 -1.422021 1.065309 15 1 0 1.237365 -2.292168 1.188784 16 1 0 1.949153 -1.723734 -0.956274 17 1 0 -0.142216 -0.822981 -1.739450 18 1 0 -0.460537 -2.003902 -0.486048 19 1 0 -0.837760 -0.188268 1.166673 20 6 0 -2.368034 0.052882 -0.322225 21 6 0 -3.047566 -1.297219 -0.045764 22 1 0 -2.999854 -1.545696 1.019085 23 1 0 -4.102548 -1.261828 -0.326919 24 1 0 -2.594992 -2.119331 -0.600876 25 6 0 -3.172621 1.170645 0.355994 26 1 0 -3.112855 1.092525 1.445915 27 1 0 -2.824914 2.164845 0.073626 28 1 0 -4.227528 1.104051 0.079658 29 1 0 -2.402547 0.230319 -1.405625 30 1 0 -0.309451 1.744243 -1.131868 31 1 0 -0.728955 2.187310 0.512074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0756283 0.6416244 0.5441287 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.8926447165 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 3.52D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272010/Gau-631137.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000267 0.000447 0.001091 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -468.492025569 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0047 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 0.000449132 0.000436113 -0.000180255 2 6 0.000253392 -0.000215821 0.000408926 3 6 -0.000560022 0.000570907 -0.000728371 4 6 -0.000019949 -0.001561658 0.000147998 5 6 -0.000113756 0.000070300 -0.000225150 6 6 0.000022984 -0.000403574 0.000678818 7 1 0.000231546 -0.000012171 -0.000298956 8 1 -0.000220577 0.000376309 0.000053610 9 1 0.000198545 -0.000455608 0.000026970 10 6 -0.000102590 0.000020944 0.000147184 11 1 0.000323840 0.000007150 0.000137030 12 1 -0.000081147 -0.000141567 -0.000166163 13 1 -0.000133715 0.000280996 0.000174839 14 8 -0.000513232 0.001770300 0.000286111 15 1 0.000058506 -0.000177205 -0.000252341 16 1 0.000191587 0.000160629 -0.000278776 17 1 0.000170809 -0.000585854 -0.000066285 18 1 -0.000012010 -0.000041713 0.000288183 19 1 0.000008241 0.000309111 0.000013717 20 6 0.000182465 0.000304059 -0.000030043 21 6 0.000118319 -0.000154029 -0.000210982 22 1 -0.000146360 0.000282056 -0.000007998 23 1 -0.000291095 -0.000220498 -0.000068806 24 1 0.000406197 0.000014029 -0.000003498 25 6 -0.000283550 -0.000479387 -0.000116223 26 1 -0.000074246 0.000404673 0.000167611 27 1 -0.000135999 -0.000135864 0.000164028 28 1 -0.000115254 -0.000156706 0.000197703 29 1 0.000111226 -0.000269429 0.000023295 30 1 0.000054043 -0.000250389 -0.000035332 31 1 0.000022668 0.000253897 -0.000246843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770300 RMS 0.000355860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001590869 RMS 0.000246445 Search for a local minimum. Step number 3 out of a maximum of 186 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= -2.24D-04 DEPred=-2.66D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4853D-01 6.8098D-01 Trust test= 8.41D-01 RLast= 2.27D-01 DXMaxT set to 6.81D-01 ITU= 1 1 0 Eigenvalues --- 0.00194 0.00230 0.00260 0.00278 0.00438 Eigenvalues --- 0.00466 0.00565 0.01564 0.01797 0.01913 Eigenvalues --- 0.03313 0.03319 0.03554 0.03749 0.04237 Eigenvalues --- 0.04373 0.04554 0.04663 0.04752 0.04828 Eigenvalues --- 0.04889 0.04976 0.05219 0.05265 0.05408 Eigenvalues --- 0.05456 0.05478 0.05488 0.05494 0.05730 Eigenvalues --- 0.06189 0.06820 0.07714 0.08235 0.08314 Eigenvalues --- 0.08498 0.08873 0.10016 0.12815 0.14492 Eigenvalues --- 0.15538 0.15873 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16062 Eigenvalues --- 0.16096 0.16947 0.17171 0.17782 0.18812 Eigenvalues --- 0.19720 0.26610 0.26908 0.27381 0.27659 Eigenvalues --- 0.28154 0.28419 0.28528 0.28720 0.28813 Eigenvalues --- 0.29396 0.31152 0.31771 0.31816 0.31948 Eigenvalues --- 0.31966 0.31991 0.32041 0.32071 0.32085 Eigenvalues --- 0.32100 0.32124 0.32129 0.32150 0.32161 Eigenvalues --- 0.32185 0.32229 0.32251 0.32441 0.33114 Eigenvalues --- 0.43186 0.59043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.31976878D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34168 -0.34168 Iteration 1 RMS(Cart)= 0.03897154 RMS(Int)= 0.00047843 Iteration 2 RMS(Cart)= 0.00076716 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90759 0.00043 0.00019 0.00179 0.00199 2.90957 R2 2.89744 -0.00023 -0.00083 0.00023 -0.00060 2.89685 R3 2.07572 0.00025 -0.00039 0.00102 0.00062 2.07635 R4 2.06207 0.00008 -0.00118 0.00087 -0.00032 2.06175 R5 2.91200 -0.00049 0.00044 -0.00177 -0.00133 2.91067 R6 2.07416 0.00026 -0.00073 0.00118 0.00045 2.07461 R7 2.92894 0.00047 0.00111 0.00124 0.00235 2.93128 R8 2.89813 -0.00007 -0.00281 -0.00000 -0.00281 2.89532 R9 2.07257 0.00060 -0.00112 0.00224 0.00112 2.07369 R10 2.06679 0.00028 -0.00140 0.00146 0.00006 2.06685 R11 2.89733 -0.00048 0.00360 -0.00300 0.00060 2.89793 R12 2.70950 0.00159 0.00190 0.00239 0.00430 2.71379 R13 2.07717 0.00007 -0.00208 0.00107 -0.00101 2.07616 R14 2.89891 -0.00025 0.00042 -0.00081 -0.00040 2.89851 R15 2.07406 0.00047 -0.00033 0.00167 0.00134 2.07540 R16 2.89089 0.00001 -0.00083 0.00036 -0.00047 2.89043 R17 2.06758 0.00030 -0.00103 0.00141 0.00038 2.06797 R18 2.06725 0.00043 -0.00077 0.00170 0.00093 2.06817 R19 2.06576 0.00035 -0.00117 0.00157 0.00041 2.06616 R20 2.06521 0.00018 -0.00089 0.00102 0.00013 2.06533 R21 2.06078 0.00034 -0.00107 0.00154 0.00047 2.06125 R22 1.82026 -0.00026 0.00134 -0.00104 0.00030 1.82056 R23 2.90365 -0.00029 0.00074 -0.00110 -0.00036 2.90329 R24 2.90104 0.00042 -0.00042 0.00152 0.00110 2.90215 R25 2.07563 0.00028 -0.00087 0.00126 0.00040 2.07603 R26 2.06830 0.00030 -0.00055 0.00124 0.00069 2.06899 R27 2.06429 0.00030 -0.00093 0.00138 0.00045 2.06474 R28 2.06044 0.00036 -0.00173 0.00179 0.00006 2.06051 R29 2.06802 0.00041 -0.00062 0.00155 0.00094 2.06896 R30 2.06064 -0.00014 -0.00108 0.00020 -0.00087 2.05977 R31 2.06459 0.00026 -0.00096 0.00127 0.00031 2.06490 A1 1.96540 0.00001 0.00026 0.00116 0.00140 1.96680 A2 1.90196 -0.00006 0.00058 -0.00077 -0.00020 1.90177 A3 1.92462 0.00020 -0.00092 0.00185 0.00095 1.92557 A4 1.90827 -0.00001 0.00065 0.00010 0.00075 1.90902 A5 1.90305 -0.00016 0.00067 -0.00310 -0.00242 1.90063 A6 1.85736 0.00003 -0.00131 0.00074 -0.00057 1.85678 A7 1.90451 -0.00020 -0.00042 -0.00118 -0.00161 1.90290 A8 1.87637 -0.00009 -0.00068 0.00121 0.00052 1.87689 A9 1.97009 0.00070 -0.00226 0.00549 0.00324 1.97333 A10 1.88122 0.00003 -0.00031 -0.00211 -0.00242 1.87879 A11 1.95555 -0.00047 0.00338 -0.00479 -0.00140 1.95416 A12 1.87210 0.00002 0.00023 0.00133 0.00154 1.87364 A13 1.98660 0.00010 -0.00044 0.00027 -0.00020 1.98639 A14 1.90730 -0.00003 0.00122 -0.00040 0.00080 1.90810 A15 1.93477 -0.00011 0.00216 -0.00149 0.00067 1.93544 A16 1.88758 0.00011 -0.00465 0.00274 -0.00191 1.88567 A17 1.88938 -0.00006 0.00186 -0.00069 0.00118 1.89056 A18 1.85291 -0.00001 -0.00027 -0.00037 -0.00064 1.85227 A19 1.95139 0.00007 0.00158 -0.00240 -0.00085 1.95054 A20 1.94292 0.00021 -0.00208 0.00261 0.00054 1.94346 A21 1.89424 0.00014 0.00034 0.00258 0.00292 1.89717 A22 1.88124 -0.00024 0.00043 -0.00146 -0.00102 1.88022 A23 1.89436 -0.00020 0.00185 -0.00250 -0.00064 1.89371 A24 1.89853 0.00002 -0.00212 0.00110 -0.00104 1.89749 A25 1.92574 -0.00003 0.00272 -0.00310 -0.00041 1.92532 A26 1.84304 0.00002 -0.00361 0.00172 -0.00188 1.84116 A27 1.96276 -0.00017 0.00135 -0.00222 -0.00086 1.96190 A28 1.87900 0.00001 -0.00037 0.00218 0.00182 1.88082 A29 1.96267 0.00009 -0.00066 -0.00006 -0.00072 1.96195 A30 1.88419 0.00008 0.00022 0.00197 0.00219 1.88638 A31 1.96042 0.00000 0.00029 0.00167 0.00193 1.96235 A32 1.91446 0.00012 0.00014 0.00027 0.00043 1.91488 A33 1.91217 -0.00003 0.00038 -0.00029 0.00010 1.91227 A34 1.91152 -0.00021 -0.00062 -0.00200 -0.00260 1.90892 A35 1.90124 0.00010 -0.00012 0.00033 0.00021 1.90144 A36 1.86135 0.00001 -0.00010 -0.00007 -0.00018 1.86117 A37 1.94183 0.00006 -0.00193 0.00090 -0.00103 1.94080 A38 1.93239 -0.00021 0.00012 -0.00116 -0.00104 1.93134 A39 1.93750 -0.00006 -0.00078 -0.00006 -0.00084 1.93666 A40 1.88073 0.00008 0.00094 0.00020 0.00114 1.88187 A41 1.88093 0.00000 0.00011 -0.00003 0.00007 1.88100 A42 1.88822 0.00014 0.00170 0.00017 0.00187 1.89009 A43 1.89826 -0.00032 -0.00123 -0.00156 -0.00279 1.89547 A44 1.96115 -0.00041 0.00296 -0.00367 -0.00071 1.96044 A45 1.96239 0.00093 -0.00313 0.00699 0.00386 1.96625 A46 1.87238 -0.00010 -0.00076 0.00128 0.00050 1.87288 A47 1.90550 -0.00050 -0.00024 -0.00301 -0.00325 1.90225 A48 1.88128 0.00014 0.00144 -0.00306 -0.00162 1.87966 A49 1.87724 -0.00006 -0.00019 0.00137 0.00117 1.87841 A50 1.93398 -0.00008 -0.00047 -0.00044 -0.00092 1.93306 A51 1.93086 -0.00019 -0.00134 -0.00052 -0.00186 1.92900 A52 1.96854 -0.00017 0.00024 -0.00096 -0.00072 1.96782 A53 1.87535 0.00010 -0.00046 0.00047 0.00000 1.87535 A54 1.88185 0.00013 -0.00006 0.00072 0.00066 1.88251 A55 1.86948 0.00023 0.00217 0.00085 0.00302 1.87250 A56 1.93842 -0.00027 -0.00090 -0.00128 -0.00219 1.93623 A57 1.96310 0.00028 -0.00100 0.00226 0.00125 1.96436 A58 1.92829 -0.00011 -0.00066 -0.00065 -0.00131 1.92698 A59 1.88133 0.00008 -0.00073 0.00138 0.00064 1.88197 A60 1.87579 0.00010 -0.00016 -0.00020 -0.00037 1.87543 A61 1.87336 -0.00007 0.00365 -0.00157 0.00209 1.87544 D1 -0.93293 0.00005 -0.00420 0.00666 0.00246 -0.93048 D2 1.10279 -0.00008 -0.00517 0.00420 -0.00097 1.10182 D3 -3.11933 0.00030 -0.00667 0.00983 0.00316 -3.11617 D4 1.18760 0.00000 -0.00281 0.00700 0.00419 1.19179 D5 -3.05986 -0.00012 -0.00378 0.00455 0.00076 -3.05910 D6 -0.99880 0.00025 -0.00527 0.01017 0.00490 -0.99391 D7 -3.06291 0.00011 -0.00458 0.00850 0.00392 -3.05899 D8 -1.02718 -0.00001 -0.00555 0.00605 0.00049 -1.02669 D9 1.03388 0.00036 -0.00705 0.01167 0.00463 1.03851 D10 0.97768 0.00003 -0.00142 -0.00424 -0.00568 0.97199 D11 3.10780 -0.00014 -0.00191 -0.00547 -0.00739 3.10041 D12 -1.13776 -0.00007 -0.00173 -0.00557 -0.00730 -1.14506 D13 -1.13927 0.00010 -0.00278 -0.00410 -0.00689 -1.14615 D14 0.99086 -0.00007 -0.00327 -0.00532 -0.00859 0.98227 D15 3.02848 0.00000 -0.00309 -0.00542 -0.00850 3.01998 D16 3.11979 0.00017 -0.00194 -0.00331 -0.00526 3.11453 D17 -1.03326 -0.00001 -0.00243 -0.00453 -0.00697 -1.04023 D18 1.00435 0.00006 -0.00225 -0.00463 -0.00688 0.99747 D19 0.92801 -0.00007 0.00334 0.00070 0.00402 0.93204 D20 -1.18405 -0.00026 0.00873 -0.00271 0.00603 -1.17802 D21 3.06285 -0.00016 0.00709 -0.00115 0.00594 3.06879 D22 -1.10463 0.00013 0.00454 0.00105 0.00558 -1.09904 D23 3.06650 -0.00006 0.00994 -0.00236 0.00759 3.07409 D24 1.03021 0.00004 0.00830 -0.00080 0.00749 1.03771 D25 3.12283 0.00036 0.00253 0.00350 0.00602 3.12885 D26 1.01077 0.00017 0.00792 0.00009 0.00802 1.01880 D27 -1.02551 0.00026 0.00628 0.00165 0.00793 -1.01758 D28 -3.07208 -0.00023 -0.00857 -0.05472 -0.06330 -3.13538 D29 -0.91388 -0.00050 -0.00901 -0.05616 -0.06519 -0.97907 D30 1.14649 -0.00010 -0.01154 -0.04967 -0.06122 1.08527 D31 1.05262 -0.00014 -0.00892 -0.05365 -0.06256 0.99007 D32 -3.07236 -0.00041 -0.00936 -0.05510 -0.06445 -3.13681 D33 -1.01198 -0.00002 -0.01189 -0.04860 -0.06048 -1.07246 D34 -1.00853 0.00007 -0.01059 -0.04918 -0.05977 -1.06830 D35 1.14967 -0.00019 -0.01102 -0.05063 -0.06166 1.08801 D36 -3.07314 0.00020 -0.01356 -0.04414 -0.05769 -3.13083 D37 -0.95012 -0.00013 0.00276 -0.00951 -0.00675 -0.95687 D38 1.15513 -0.00025 0.00296 -0.01121 -0.00826 1.14687 D39 -3.03910 -0.00001 -0.00072 -0.00661 -0.00733 -3.04643 D40 1.17291 -0.00002 0.00063 -0.00787 -0.00723 1.16568 D41 -3.00503 -0.00014 0.00083 -0.00957 -0.00874 -3.01377 D42 -0.91607 0.00010 -0.00285 -0.00497 -0.00781 -0.92388 D43 -3.10976 -0.00001 -0.00111 -0.00725 -0.00836 -3.11812 D44 -1.00451 -0.00013 -0.00091 -0.00896 -0.00987 -1.01438 D45 1.08445 0.00011 -0.00459 -0.00436 -0.00894 1.07551 D46 0.93134 0.00003 -0.00701 0.00847 0.00145 0.93278 D47 -1.09434 0.00002 -0.00595 0.00650 0.00055 -1.09380 D48 3.13809 -0.00001 -0.00473 0.00425 -0.00049 3.13760 D49 -1.20947 -0.00011 -0.00571 0.00772 0.00200 -1.20747 D50 3.04804 -0.00012 -0.00465 0.00575 0.00110 3.04914 D51 0.99728 -0.00014 -0.00344 0.00350 0.00007 0.99734 D52 3.02025 0.00011 -0.00443 0.00857 0.00413 3.02437 D53 0.99457 0.00010 -0.00337 0.00659 0.00323 0.99780 D54 -1.05619 0.00007 -0.00216 0.00434 0.00219 -1.05400 D55 0.99951 0.00008 -0.00078 0.00249 0.00172 1.00124 D56 -3.13767 0.00014 0.00016 0.00017 0.00032 -3.13735 D57 -1.08690 -0.00022 0.00146 -0.00301 -0.00156 -1.08846 D58 -0.95322 -0.00007 0.00735 -0.00308 0.00428 -0.94894 D59 -3.08502 -0.00009 0.00741 -0.00314 0.00427 -3.08075 D60 1.16848 -0.00004 0.00793 -0.00212 0.00581 1.17429 D61 1.04985 -0.00005 0.00429 -0.00145 0.00284 1.05269 D62 -1.08195 -0.00007 0.00435 -0.00151 0.00283 -1.07911 D63 -3.11164 -0.00002 0.00487 -0.00049 0.00437 -3.10726 D64 3.12317 0.00011 0.00394 0.00235 0.00629 3.12946 D65 0.99137 0.00010 0.00399 0.00229 0.00628 0.99765 D66 -1.03832 0.00014 0.00452 0.00331 0.00782 -1.03050 D67 0.97584 0.00003 -0.00221 0.00532 0.00313 0.97897 D68 3.06683 0.00004 -0.00223 0.00540 0.00318 3.07001 D69 -1.11881 0.00004 -0.00052 0.00480 0.00429 -1.11452 D70 -3.12061 -0.00007 0.00199 -0.00067 0.00131 -3.11930 D71 -1.02963 -0.00006 0.00197 -0.00059 0.00137 -1.02826 D72 1.06792 -0.00007 0.00368 -0.00119 0.00248 1.07040 D73 -1.05034 0.00005 0.00129 0.00326 0.00455 -1.04580 D74 1.04064 0.00006 0.00127 0.00333 0.00460 1.04524 D75 3.13819 0.00006 0.00298 0.00273 0.00571 -3.13928 D76 1.03677 0.00027 -0.00080 -0.00235 -0.00315 1.03362 D77 3.11489 0.00023 -0.00255 -0.00238 -0.00493 3.10996 D78 -1.07481 0.00028 -0.00055 -0.00230 -0.00285 -1.07766 D79 -1.15283 -0.00027 0.00132 -0.00652 -0.00521 -1.15804 D80 0.92529 -0.00031 -0.00043 -0.00655 -0.00698 0.91831 D81 3.01878 -0.00026 0.00157 -0.00647 -0.00491 3.01387 D82 3.09612 -0.00000 0.00088 -0.00486 -0.00398 3.09214 D83 -1.10894 -0.00004 -0.00087 -0.00489 -0.00576 -1.11470 D84 0.98454 0.00000 0.00113 -0.00481 -0.00368 0.98086 D85 -1.00898 0.00018 -0.02063 0.02292 0.00229 -1.00668 D86 1.10134 0.00027 -0.02293 0.02535 0.00242 1.10376 D87 -3.08886 0.00030 -0.01941 0.02441 0.00500 -3.08385 D88 1.17990 -0.00006 -0.01922 0.02091 0.00169 1.18160 D89 -2.99297 0.00003 -0.02152 0.02334 0.00182 -2.99115 D90 -0.89997 0.00006 -0.01800 0.02241 0.00440 -0.89557 D91 -3.06648 -0.00020 -0.01775 0.01645 -0.00130 -3.06778 D92 -0.95617 -0.00010 -0.02005 0.01888 -0.00117 -0.95734 D93 1.13683 -0.00008 -0.01653 0.01794 0.00141 1.13823 Item Value Threshold Converged? Maximum Force 0.001591 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.146634 0.001800 NO RMS Displacement 0.038983 0.001200 NO Predicted change in Energy=-6.841425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020980 -0.049197 -0.044018 2 6 0 -0.017267 -0.023282 1.494969 3 6 0 1.425832 0.000469 2.032839 4 6 0 2.286036 1.124698 1.446662 5 6 0 2.301777 1.088047 -0.086338 6 6 0 0.868908 1.083651 -0.633590 7 1 0 0.897032 0.994687 -1.723927 8 1 0 0.400126 2.046944 -0.409784 9 1 0 2.764869 0.128307 -0.352060 10 6 0 3.152245 2.208150 -0.687666 11 1 0 4.174670 2.179162 -0.301329 12 1 0 3.202747 2.112458 -1.775223 13 1 0 2.733793 3.186804 -0.449125 14 8 0 1.803178 2.416159 1.848282 15 1 0 1.791782 2.454291 2.810860 16 1 0 3.316372 1.005228 1.808859 17 1 0 1.914221 -0.955349 1.804665 18 1 0 1.434440 0.093519 3.122572 19 1 0 -0.500909 0.914499 1.798121 20 6 0 -0.843615 -1.187249 2.101974 21 6 0 -0.877789 -1.140100 3.637223 22 1 0 -1.313926 -0.198697 3.986893 23 1 0 -1.492614 -1.952555 4.031828 24 1 0 0.112111 -1.236415 4.084142 25 6 0 -2.284059 -1.229877 1.571099 26 1 0 -2.802537 -0.286385 1.770321 27 1 0 -2.328689 -1.415053 0.497890 28 1 0 -2.848653 -2.024661 2.064597 29 1 0 -0.352697 -2.124900 1.807517 30 1 0 0.423925 -1.016354 -0.374932 31 1 0 -0.989688 0.018112 -0.449439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539681 0.000000 3 C 2.507870 1.540261 0.000000 4 C 2.954765 2.573985 1.532137 0.000000 5 C 2.548951 3.018867 2.537916 1.533520 0.000000 6 C 1.532945 2.557611 2.931432 2.517417 1.533825 7 H 2.163159 3.497642 3.921912 3.463939 2.159565 8 H 2.161328 2.843965 3.347616 2.802425 2.154153 9 H 2.766826 3.342870 2.738085 2.111274 1.098255 10 C 3.913402 4.448482 3.905829 2.545495 1.529549 11 H 4.720692 5.064562 4.213212 2.781062 2.178183 12 H 4.218230 5.062019 4.703112 3.492360 2.171059 13 H 4.242071 4.653224 4.245426 2.836685 2.173254 14 O 3.582598 3.064265 2.451939 1.436078 2.399008 15 H 4.189692 3.338052 2.600092 1.968029 3.243528 16 H 3.924866 3.502786 2.152638 1.098659 2.151287 17 H 2.796981 2.166866 1.097350 2.143131 2.810972 18 H 3.470667 2.184076 1.093732 2.144112 3.469649 19 H 2.143491 1.097835 2.145430 2.816872 3.381768 20 C 2.578366 1.551169 2.562390 3.945789 4.456364 21 C 3.943271 2.564572 3.030118 4.465160 5.379516 22 H 4.248831 2.814565 3.371093 4.600421 5.596448 23 H 4.746184 3.512036 4.040741 5.516409 6.371967 24 H 4.296451 2.862210 2.731957 4.154167 5.252682 25 C 3.052182 2.569049 3.935766 5.142498 5.399053 26 H 3.364570 2.811186 4.246211 5.290509 5.602702 27 H 2.771312 2.876433 4.296068 5.352214 5.296041 28 H 4.072285 3.513792 4.730051 6.055190 6.390806 29 H 2.806485 2.151046 2.780491 4.201549 4.577767 30 H 1.098755 2.162725 2.799127 3.371909 2.835158 31 H 1.091030 2.174406 3.463633 3.943362 3.479993 6 7 8 9 10 6 C 0.000000 7 H 1.094321 0.000000 8 H 1.094430 1.755315 0.000000 9 H 2.141637 2.474156 3.045736 0.000000 10 C 2.545791 2.762664 2.770806 2.142063 0.000000 11 H 3.498372 3.764263 3.778416 2.489200 1.093366 12 H 2.794382 2.562882 3.118236 2.480722 1.092927 13 H 2.816927 3.131164 2.597466 3.060195 1.090765 14 O 2.967849 3.949982 2.683978 3.316718 2.879979 15 H 3.820286 4.847196 3.532023 4.044893 3.761799 16 H 3.458582 4.281810 3.809467 2.396397 2.776076 17 H 3.345937 4.157918 4.026168 2.559175 4.213329 18 H 3.925423 4.958776 4.166918 3.720796 4.684061 19 H 2.796110 3.790184 2.639913 3.988318 4.604151 20 C 3.946269 4.735844 4.279699 4.557865 5.939505 21 C 5.122096 6.037320 5.307408 5.549072 6.793866 22 H 5.268590 6.239068 5.226054 5.964060 6.898630 23 H 6.046608 6.893864 6.269480 6.455589 7.820474 24 H 5.311539 6.271170 5.573039 5.345978 6.624016 25 C 4.489351 5.091682 4.676142 5.570897 6.817291 26 H 4.597314 5.247640 4.522647 5.972645 6.908244 27 H 4.212885 4.598760 4.500636 5.389686 6.676360 28 H 5.546357 6.123686 5.766722 6.479748 7.842347 29 H 4.212615 4.874910 4.784082 4.411342 6.106216 30 H 2.162160 2.467368 3.063589 2.605915 4.235441 31 H 2.150271 2.477445 2.459536 3.757436 4.691336 11 12 13 14 15 11 H 0.000000 12 H 1.766763 0.000000 13 H 1.764458 1.769936 0.000000 14 O 3.209512 3.896257 2.595770 0.000000 15 H 3.929322 4.810388 3.471522 0.963400 0.000000 16 H 2.562751 3.752935 3.193300 2.069307 2.329842 17 H 4.401137 4.887468 4.786304 3.373618 3.557115 18 H 4.856116 5.584928 4.900383 2.674778 2.407924 19 H 5.279025 5.284029 4.547173 2.750694 2.941603 20 C 6.503213 6.503366 6.199863 4.478217 4.550676 21 C 7.215056 7.518276 6.961600 4.799465 4.552925 22 H 7.359874 7.677484 6.893759 4.596462 4.250508 23 H 8.244116 8.502505 8.022125 5.892010 5.630125 24 H 6.884977 7.422879 6.854823 4.604353 4.250159 25 C 7.539412 7.243902 6.983354 5.484152 5.632280 26 H 7.684535 7.374874 6.902169 5.340640 5.449935 27 H 7.473341 6.943138 6.906711 5.794314 6.107367 28 H 8.520375 8.275228 8.040017 6.434843 6.492422 29 H 6.593120 6.590327 6.544697 5.026994 5.155043 30 H 4.927965 4.412724 4.796618 4.315921 4.905679 31 H 5.600239 4.870370 4.889267 4.339385 4.929614 16 17 18 19 20 16 H 0.000000 17 H 2.410376 0.000000 18 H 2.469559 1.751340 0.000000 19 H 3.818374 3.054378 2.484703 0.000000 20 C 4.711514 2.783492 2.805624 2.151074 0.000000 21 C 5.053348 3.344805 2.670784 2.783111 1.536353 22 H 5.256703 3.969329 2.895852 2.586682 2.179758 23 H 6.067654 4.190609 3.685216 3.767350 2.175139 24 H 4.524286 2.919351 2.107581 3.198142 2.201094 25 C 6.034655 4.213725 4.240954 2.798127 1.535749 26 H 6.253863 4.764084 4.463730 2.596226 2.181496 27 H 6.280376 4.463326 4.829689 3.233914 2.197823 28 H 6.874093 4.888349 4.893964 3.771150 2.173207 29 H 4.822838 2.550838 3.137613 3.043025 1.098588 30 H 4.149939 2.641089 3.805982 3.050520 2.787639 31 H 4.961498 3.802802 4.317563 2.468591 2.825587 21 22 23 24 25 21 C 0.000000 22 H 1.094862 0.000000 23 H 1.092615 1.763510 0.000000 24 H 1.090373 1.766323 1.758049 0.000000 25 C 2.500905 2.800098 2.683996 3.472327 0.000000 26 H 2.814038 2.671487 3.099425 3.840768 1.094846 27 H 3.469312 3.831763 3.671056 4.341730 1.089982 28 H 2.672060 3.063454 2.390405 3.669607 1.092697 29 H 2.143217 3.063315 2.505329 2.487664 2.141756 30 H 4.219854 4.765942 4.895828 4.475377 3.341528 31 H 4.249092 4.453445 4.921201 4.831268 2.704709 26 27 28 29 30 26 H 0.000000 27 H 1.765646 0.000000 28 H 1.763612 1.759703 0.000000 29 H 3.063207 2.474581 2.511162 0.000000 30 H 3.942718 2.915075 4.204491 2.568093 0.000000 31 H 2.882095 2.178145 3.734842 3.176808 1.753275 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 -0.197755 1.445117 -0.106755 2 6 0 -0.874989 0.077631 0.098067 3 6 0 -0.063593 -1.000802 -0.644241 4 6 0 1.423343 -1.019487 -0.275298 5 6 0 2.076005 0.353697 -0.475498 6 6 0 1.286631 1.433054 0.275833 7 1 0 1.728250 2.413437 0.072461 8 1 0 1.386312 1.261657 1.352153 9 1 0 1.992309 0.564380 -1.550101 10 6 0 3.560252 0.353284 -0.105999 11 1 0 4.107595 -0.407721 -0.668793 12 1 0 4.012941 1.323131 -0.327264 13 1 0 3.697980 0.145417 0.955882 14 8 0 1.617130 -1.400062 1.095807 15 1 0 1.214575 -2.264233 1.234723 16 1 0 1.936875 -1.746768 -0.919035 17 1 0 -0.143268 -0.834811 -1.726034 18 1 0 -0.476469 -1.996420 -0.458424 19 1 0 -0.834226 -0.154424 1.170322 20 6 0 -2.368644 0.070494 -0.320347 21 6 0 -3.029651 -1.298917 -0.100881 22 1 0 -2.973048 -1.592766 0.952291 23 1 0 -4.086832 -1.262224 -0.374432 24 1 0 -2.568793 -2.089425 -0.693857 25 6 0 -3.191570 1.144771 0.405770 26 1 0 -3.127678 1.019163 1.491509 27 1 0 -2.862329 2.155999 0.166858 28 1 0 -4.245821 1.069244 0.128579 29 1 0 -2.407892 0.291749 -1.395707 30 1 0 -0.300351 1.740160 -1.160172 31 1 0 -0.707343 2.211894 0.478669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0767583 0.6406015 0.5449637 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.8486677188 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 3.45D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272010/Gau-631137.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001070 0.000294 0.000432 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -468.492046729 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0047 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 -0.000134284 -0.000327063 0.000252714 2 6 0.000134501 -0.000289332 0.000495869 3 6 0.000103789 0.000051251 -0.000504903 4 6 -0.000333489 -0.000144576 -0.000513850 5 6 -0.000084482 -0.000145294 0.000384879 6 6 0.000117480 -0.000038215 0.000401904 7 1 -0.000023358 -0.000026245 -0.000198304 8 1 -0.000028644 0.000095358 0.000025652 9 1 -0.000003911 -0.000003184 -0.000124439 10 6 0.000016149 -0.000146292 0.000191356 11 1 0.000236929 0.000073333 -0.000019390 12 1 0.000018268 0.000043764 -0.000114565 13 1 -0.000060140 0.000125550 -0.000004768 14 8 -0.000139552 0.000617219 0.000383018 15 1 0.000015288 -0.000014790 -0.000349833 16 1 0.000346175 0.000026595 -0.000043482 17 1 0.000000662 -0.000432342 0.000114839 18 1 0.000053614 0.000218781 -0.000053871 19 1 -0.000107462 0.000036824 0.000070084 20 6 0.000427125 0.000407403 -0.000020244 21 6 -0.000219627 -0.000066277 -0.000050329 22 1 -0.000035560 0.000127507 0.000111667 23 1 -0.000087339 -0.000055279 0.000024334 24 1 -0.000062931 -0.000271714 0.000156244 25 6 0.000297777 0.000404959 -0.000089505 26 1 0.000048415 0.000098803 0.000049565 27 1 -0.000070265 -0.000062637 -0.000385237 28 1 -0.000080291 -0.000149120 -0.000160844 29 1 0.000140471 -0.000083378 -0.000045479 30 1 0.000061560 0.000000881 0.000162803 31 1 -0.000546869 -0.000072489 -0.000145883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617219 RMS 0.000213998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001276210 RMS 0.000269139 Search for a local minimum. Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.12D-05 DEPred=-6.84D-05 R= 3.09D-01 Trust test= 3.09D-01 RLast= 1.92D-01 DXMaxT set to 6.81D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00164 0.00248 0.00278 0.00312 0.00452 Eigenvalues --- 0.00467 0.00564 0.01564 0.01803 0.01953 Eigenvalues --- 0.03310 0.03318 0.03571 0.03736 0.04300 Eigenvalues --- 0.04337 0.04513 0.04699 0.04722 0.04860 Eigenvalues --- 0.04908 0.05020 0.05216 0.05272 0.05403 Eigenvalues --- 0.05468 0.05489 0.05499 0.05503 0.05733 Eigenvalues --- 0.06183 0.06815 0.07855 0.08228 0.08336 Eigenvalues --- 0.08517 0.09142 0.10010 0.12819 0.14067 Eigenvalues --- 0.15357 0.15891 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16035 Eigenvalues --- 0.16179 0.17053 0.17303 0.17789 0.19681 Eigenvalues --- 0.22672 0.26698 0.27382 0.27425 0.27944 Eigenvalues --- 0.28275 0.28443 0.28706 0.28808 0.29457 Eigenvalues --- 0.29793 0.30769 0.31772 0.31812 0.31878 Eigenvalues --- 0.31950 0.31979 0.32040 0.32065 0.32093 Eigenvalues --- 0.32116 0.32131 0.32146 0.32159 0.32179 Eigenvalues --- 0.32186 0.32236 0.32307 0.32366 0.33372 Eigenvalues --- 0.41902 0.59006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.94771116D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78856 0.31669 -0.10526 Iteration 1 RMS(Cart)= 0.00943976 RMS(Int)= 0.00004140 Iteration 2 RMS(Cart)= 0.00005796 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90957 -0.00041 -0.00036 0.00014 -0.00022 2.90935 R2 2.89685 0.00007 -0.00013 -0.00008 -0.00021 2.89664 R3 2.07635 -0.00003 -0.00025 0.00024 -0.00001 2.07634 R4 2.06175 0.00056 -0.00030 0.00107 0.00077 2.06252 R5 2.91067 0.00006 0.00041 -0.00054 -0.00012 2.91055 R6 2.07461 0.00010 -0.00032 0.00050 0.00018 2.07479 R7 2.93128 -0.00062 -0.00015 -0.00068 -0.00084 2.93045 R8 2.89532 0.00031 -0.00027 0.00086 0.00059 2.89591 R9 2.07369 0.00035 -0.00058 0.00134 0.00076 2.07445 R10 2.06685 -0.00003 -0.00045 0.00040 -0.00005 2.06681 R11 2.89793 -0.00039 0.00098 -0.00219 -0.00121 2.89673 R12 2.71379 0.00059 -0.00032 0.00180 0.00148 2.71527 R13 2.07616 0.00031 -0.00043 0.00081 0.00038 2.07655 R14 2.89851 -0.00014 0.00021 -0.00068 -0.00047 2.89804 R15 2.07540 0.00003 -0.00038 0.00057 0.00019 2.07559 R16 2.89043 0.00017 -0.00016 0.00040 0.00024 2.89067 R17 2.06797 0.00020 -0.00040 0.00074 0.00034 2.06831 R18 2.06817 0.00010 -0.00043 0.00069 0.00026 2.06843 R19 2.06616 0.00021 -0.00044 0.00083 0.00038 2.06654 R20 2.06533 0.00011 -0.00030 0.00044 0.00014 2.06547 R21 2.06125 0.00013 -0.00043 0.00067 0.00025 2.06149 R22 1.82056 -0.00035 0.00035 -0.00059 -0.00024 1.82032 R23 2.90329 0.00025 0.00030 -0.00004 0.00026 2.90355 R24 2.90215 0.00001 -0.00036 0.00058 0.00022 2.90237 R25 2.07603 0.00015 -0.00035 0.00061 0.00026 2.07629 R26 2.06899 0.00016 -0.00031 0.00061 0.00030 2.06929 R27 2.06474 0.00010 -0.00038 0.00056 0.00017 2.06492 R28 2.06051 0.00003 -0.00055 0.00063 0.00009 2.06060 R29 2.06896 0.00007 -0.00039 0.00060 0.00021 2.06917 R30 2.05977 0.00039 -0.00015 0.00054 0.00040 2.06016 R31 2.06490 0.00008 -0.00036 0.00049 0.00013 2.06503 A1 1.96680 -0.00012 -0.00022 0.00073 0.00051 1.96730 A2 1.90177 -0.00011 0.00022 -0.00134 -0.00112 1.90064 A3 1.92557 0.00004 -0.00048 0.00071 0.00023 1.92580 A4 1.90902 0.00021 0.00004 -0.00022 -0.00017 1.90884 A5 1.90063 -0.00001 0.00072 -0.00024 0.00048 1.90111 A6 1.85678 -0.00000 -0.00028 0.00033 0.00005 1.85683 A7 1.90290 0.00004 0.00021 -0.00013 0.00008 1.90299 A8 1.87689 0.00024 -0.00032 0.00026 -0.00006 1.87682 A9 1.97333 -0.00122 -0.00138 -0.00291 -0.00429 1.96904 A10 1.87879 -0.00023 0.00042 0.00009 0.00050 1.87930 A11 1.95416 0.00114 0.00134 0.00227 0.00361 1.95776 A12 1.87364 0.00003 -0.00026 0.00049 0.00023 1.87387 A13 1.98639 -0.00006 -0.00009 0.00007 -0.00003 1.98636 A14 1.90810 0.00001 0.00020 0.00005 0.00025 1.90835 A15 1.93544 -0.00001 0.00052 -0.00096 -0.00044 1.93500 A16 1.88567 0.00004 -0.00103 0.00277 0.00175 1.88742 A17 1.89056 0.00002 0.00032 -0.00163 -0.00131 1.88925 A18 1.85227 -0.00001 0.00005 -0.00024 -0.00018 1.85209 A19 1.95054 -0.00010 0.00067 -0.00045 0.00021 1.95075 A20 1.94346 0.00017 -0.00075 0.00176 0.00101 1.94447 A21 1.89717 0.00007 -0.00051 0.00135 0.00083 1.89800 A22 1.88022 -0.00001 0.00035 -0.00141 -0.00106 1.87917 A23 1.89371 -0.00012 0.00071 -0.00191 -0.00120 1.89251 A24 1.89749 -0.00003 -0.00044 0.00058 0.00014 1.89764 A25 1.92532 -0.00006 0.00093 -0.00209 -0.00117 1.92415 A26 1.84116 0.00011 -0.00071 0.00145 0.00074 1.84190 A27 1.96190 -0.00010 0.00060 -0.00124 -0.00064 1.96127 A28 1.88082 -0.00005 -0.00050 0.00092 0.00042 1.88124 A29 1.96195 0.00013 -0.00005 0.00036 0.00031 1.96226 A30 1.88638 -0.00003 -0.00039 0.00085 0.00046 1.88684 A31 1.96235 0.00022 -0.00032 0.00026 -0.00007 1.96228 A32 1.91488 -0.00010 -0.00005 -0.00003 -0.00007 1.91481 A33 1.91227 -0.00005 0.00010 0.00019 0.00029 1.91256 A34 1.90892 -0.00001 0.00036 -0.00077 -0.00040 1.90851 A35 1.90144 -0.00011 -0.00008 0.00030 0.00022 1.90166 A36 1.86117 0.00003 0.00001 0.00004 0.00005 1.86122 A37 1.94080 0.00018 -0.00038 0.00110 0.00072 1.94152 A38 1.93134 0.00003 0.00026 -0.00047 -0.00022 1.93112 A39 1.93666 -0.00002 -0.00006 -0.00017 -0.00023 1.93643 A40 1.88187 -0.00010 0.00005 -0.00016 -0.00011 1.88175 A41 1.88100 -0.00005 0.00002 -0.00006 -0.00005 1.88096 A42 1.89009 -0.00004 0.00013 -0.00025 -0.00012 1.88997 A43 1.89547 -0.00000 0.00021 -0.00053 -0.00031 1.89515 A44 1.96044 0.00117 0.00106 0.00251 0.00357 1.96401 A45 1.96625 -0.00128 -0.00178 -0.00160 -0.00338 1.96286 A46 1.87288 0.00002 -0.00034 0.00036 0.00001 1.87289 A47 1.90225 0.00009 0.00061 -0.00087 -0.00025 1.90200 A48 1.87966 -0.00032 0.00079 -0.00043 0.00035 1.88001 A49 1.87841 0.00032 -0.00030 0.00001 -0.00030 1.87812 A50 1.93306 0.00009 0.00005 0.00032 0.00037 1.93343 A51 1.92900 -0.00010 -0.00002 -0.00087 -0.00089 1.92811 A52 1.96782 0.00021 0.00023 0.00040 0.00062 1.96845 A53 1.87535 -0.00003 -0.00014 -0.00008 -0.00022 1.87512 A54 1.88251 -0.00005 -0.00016 0.00065 0.00049 1.88301 A55 1.87250 -0.00014 0.00003 -0.00043 -0.00040 1.87210 A56 1.93623 -0.00016 0.00019 -0.00099 -0.00080 1.93543 A57 1.96436 0.00005 -0.00057 0.00098 0.00041 1.96476 A58 1.92698 0.00018 0.00007 0.00033 0.00040 1.92739 A59 1.88197 0.00003 -0.00036 0.00044 0.00008 1.88205 A60 1.87543 0.00005 0.00003 0.00031 0.00033 1.87576 A61 1.87544 -0.00014 0.00068 -0.00110 -0.00041 1.87503 D1 -0.93048 0.00007 -0.00181 0.00354 0.00172 -0.92875 D2 1.10182 -0.00004 -0.00139 0.00372 0.00233 1.10415 D3 -3.11617 -0.00057 -0.00272 0.00278 0.00006 -3.11611 D4 1.19179 0.00018 -0.00175 0.00280 0.00105 1.19284 D5 -3.05910 0.00006 -0.00133 0.00298 0.00165 -3.05745 D6 -0.99391 -0.00046 -0.00266 0.00205 -0.00062 -0.99452 D7 -3.05899 0.00014 -0.00224 0.00282 0.00058 -3.05840 D8 -1.02669 0.00002 -0.00181 0.00300 0.00119 -1.02550 D9 1.03851 -0.00050 -0.00315 0.00207 -0.00108 1.03742 D10 0.97199 -0.00007 0.00076 -0.00039 0.00037 0.97236 D11 3.10041 -0.00000 0.00097 -0.00122 -0.00025 3.10017 D12 -1.14506 -0.00004 0.00101 -0.00107 -0.00006 -1.14512 D13 -1.14615 0.00001 0.00060 0.00099 0.00158 -1.14457 D14 0.98227 0.00008 0.00081 0.00016 0.00097 0.98323 D15 3.01998 0.00004 0.00085 0.00030 0.00115 3.02113 D16 3.11453 -0.00010 0.00051 0.00084 0.00135 3.11588 D17 -1.04023 -0.00003 0.00072 0.00001 0.00074 -1.03950 D18 0.99747 -0.00007 0.00076 0.00016 0.00092 0.99839 D19 0.93204 0.00014 0.00018 -0.00214 -0.00196 0.93008 D20 -1.17802 0.00011 0.00142 -0.00578 -0.00437 -1.18238 D21 3.06879 0.00012 0.00093 -0.00497 -0.00404 3.06475 D22 -1.09904 -0.00005 0.00022 -0.00242 -0.00220 -1.10125 D23 3.07409 -0.00007 0.00146 -0.00607 -0.00461 3.06948 D24 1.03771 -0.00006 0.00097 -0.00525 -0.00428 1.03343 D25 3.12885 -0.00059 -0.00049 -0.00438 -0.00487 3.12398 D26 1.01880 -0.00062 0.00074 -0.00802 -0.00728 1.01152 D27 -1.01758 -0.00061 0.00026 -0.00721 -0.00695 -1.02453 D28 -3.13538 0.00032 0.01074 0.00159 0.01233 -3.12306 D29 -0.97907 0.00037 0.01101 0.00114 0.01214 -0.96693 D30 1.08527 0.00003 0.00939 0.00045 0.00984 1.09511 D31 0.99007 0.00032 0.01048 0.00222 0.01271 1.00277 D32 -3.13681 0.00036 0.01074 0.00178 0.01252 -3.12429 D33 -1.07246 0.00003 0.00912 0.00109 0.01022 -1.06224 D34 -1.06830 -0.00007 0.00938 0.00052 0.00989 -1.05841 D35 1.08801 -0.00003 0.00964 0.00007 0.00971 1.09772 D36 -3.13083 -0.00036 0.00802 -0.00062 0.00740 -3.12343 D37 -0.95687 -0.00014 0.00228 -0.00283 -0.00055 -0.95741 D38 1.14687 -0.00010 0.00266 -0.00372 -0.00106 1.14581 D39 -3.04643 0.00001 0.00133 -0.00105 0.00027 -3.04615 D40 1.16568 -0.00013 0.00172 -0.00072 0.00101 1.16669 D41 -3.01377 -0.00009 0.00210 -0.00161 0.00050 -3.01327 D42 -0.92388 0.00003 0.00077 0.00105 0.00183 -0.92205 D43 -3.11812 -0.00011 0.00143 -0.00040 0.00102 -3.11709 D44 -1.01438 -0.00007 0.00181 -0.00129 0.00051 -1.01387 D45 1.07551 0.00005 0.00048 0.00137 0.00184 1.07735 D46 0.93278 0.00004 -0.00246 0.00462 0.00215 0.93493 D47 -1.09380 0.00006 -0.00195 0.00377 0.00182 -1.09198 D48 3.13760 0.00009 -0.00135 0.00251 0.00115 3.13875 D49 -1.20747 -0.00010 -0.00218 0.00366 0.00148 -1.20599 D50 3.04914 -0.00008 -0.00167 0.00281 0.00115 3.05029 D51 0.99734 -0.00005 -0.00107 0.00155 0.00048 0.99783 D52 3.02437 -0.00001 -0.00224 0.00477 0.00253 3.02690 D53 0.99780 0.00002 -0.00172 0.00392 0.00220 0.99999 D54 -1.05400 0.00004 -0.00113 0.00266 0.00153 -1.05247 D55 1.00124 0.00007 -0.00060 0.00134 0.00074 1.00197 D56 -3.13735 0.00005 -0.00002 0.00094 0.00092 -3.13643 D57 -1.08846 -0.00010 0.00078 -0.00178 -0.00101 -1.08947 D58 -0.94894 -0.00005 0.00136 -0.00330 -0.00194 -0.95089 D59 -3.08075 -0.00007 0.00138 -0.00290 -0.00152 -3.08226 D60 1.17429 -0.00004 0.00122 -0.00268 -0.00147 1.17282 D61 1.05269 0.00002 0.00072 -0.00216 -0.00144 1.05125 D62 -1.07911 0.00001 0.00074 -0.00175 -0.00101 -1.08012 D63 -3.10726 0.00003 0.00058 -0.00154 -0.00096 -3.10823 D64 3.12946 0.00003 -0.00012 -0.00030 -0.00042 3.12904 D65 0.99765 0.00001 -0.00010 0.00011 0.00001 0.99766 D66 -1.03050 0.00004 -0.00026 0.00032 0.00006 -1.03044 D67 0.97897 0.00005 -0.00134 0.00363 0.00229 0.98126 D68 3.07001 0.00006 -0.00136 0.00383 0.00248 3.07249 D69 -1.11452 0.00001 -0.00107 0.00309 0.00202 -1.11249 D70 -3.11930 -0.00000 0.00034 0.00013 0.00046 -3.11884 D71 -1.02826 0.00001 0.00032 0.00033 0.00064 -1.02762 D72 1.07040 -0.00004 0.00061 -0.00042 0.00019 1.07059 D73 -1.04580 -0.00001 -0.00057 0.00203 0.00146 -1.04433 D74 1.04524 0.00001 -0.00058 0.00223 0.00165 1.04689 D75 -3.13928 -0.00005 -0.00029 0.00149 0.00120 -3.13809 D76 1.03362 -0.00043 0.00042 -0.01729 -0.01687 1.01675 D77 3.10996 -0.00047 0.00026 -0.01774 -0.01748 3.09248 D78 -1.07766 -0.00057 0.00043 -0.01863 -0.01820 -1.09586 D79 -1.15804 0.00032 0.00151 -0.01635 -0.01485 -1.17288 D80 0.91831 0.00028 0.00134 -0.01681 -0.01546 0.90285 D81 3.01387 0.00018 0.00152 -0.01770 -0.01618 2.99769 D82 3.09214 0.00007 0.00111 -0.01567 -0.01456 3.07758 D83 -1.11470 0.00003 0.00095 -0.01612 -0.01517 -1.12987 D84 0.98086 -0.00007 0.00113 -0.01702 -0.01589 0.96497 D85 -1.00668 -0.00040 -0.00684 -0.00012 -0.00696 -1.01365 D86 1.10376 -0.00044 -0.00758 0.00042 -0.00715 1.09660 D87 -3.08385 -0.00047 -0.00704 -0.00009 -0.00713 -3.09098 D88 1.18160 0.00028 -0.00628 0.00133 -0.00495 1.17665 D89 -2.99115 0.00023 -0.00701 0.00188 -0.00514 -2.99628 D90 -0.89557 0.00021 -0.00648 0.00137 -0.00511 -0.90068 D91 -3.06778 0.00012 -0.00519 0.00037 -0.00482 -3.07261 D92 -0.95734 0.00007 -0.00593 0.00091 -0.00501 -0.96236 D93 1.13823 0.00005 -0.00539 0.00040 -0.00499 1.13325 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.049741 0.001800 NO RMS Displacement 0.009446 0.001200 NO Predicted change in Energy=-3.463987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018205 -0.046689 -0.036061 2 6 0 -0.013659 -0.022177 1.502976 3 6 0 1.431546 0.001873 2.034965 4 6 0 2.289667 1.125673 1.444113 5 6 0 2.299988 1.087367 -0.088255 6 6 0 0.864813 1.085376 -0.628744 7 1 0 0.888170 0.996732 -1.719399 8 1 0 0.398323 2.049376 -0.402539 9 1 0 2.760449 0.126636 -0.355373 10 6 0 3.149808 2.206334 -0.692929 11 1 0 4.174390 2.175705 -0.311899 12 1 0 3.194611 2.111224 -1.780860 13 1 0 2.734028 3.185630 -0.451767 14 8 0 1.808553 2.418946 1.844785 15 1 0 1.801103 2.459088 2.807191 16 1 0 3.321952 1.006983 1.801602 17 1 0 1.918500 -0.955409 1.807932 18 1 0 1.444126 0.098065 3.124361 19 1 0 -0.497153 0.914880 1.808930 20 6 0 -0.839921 -1.187681 2.106002 21 6 0 -0.888993 -1.141978 3.641028 22 1 0 -1.316473 -0.195434 3.987991 23 1 0 -1.518936 -1.946896 4.027405 24 1 0 0.094613 -1.252903 4.098446 25 6 0 -2.275339 -1.232592 1.561538 26 1 0 -2.798434 -0.291690 1.761551 27 1 0 -2.309811 -1.411813 0.486732 28 1 0 -2.841886 -2.032186 2.045075 29 1 0 -0.344629 -2.124286 1.815053 30 1 0 0.419407 -1.014094 -0.368354 31 1 0 -0.994420 0.021048 -0.437612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539562 0.000000 3 C 2.507796 1.540197 0.000000 4 C 2.953792 2.574167 1.532451 0.000000 5 C 2.548596 3.019282 2.537824 1.532882 0.000000 6 C 1.532837 2.557854 2.930957 2.515665 1.533577 7 H 2.163144 3.497881 3.921766 3.462460 2.159184 8 H 2.161546 2.844652 3.346825 2.800095 2.154196 9 H 2.766208 3.342347 2.737748 2.111365 1.098354 10 C 3.913378 4.449246 3.905570 2.544527 1.529677 11 H 4.721123 5.065986 4.213848 2.781785 2.178963 12 H 4.217874 5.062408 4.703007 3.491516 2.171070 13 H 4.242215 4.654120 4.244597 2.834650 2.173301 14 O 3.580821 3.065350 2.453680 1.436859 2.398177 15 H 4.188284 3.339313 2.602078 1.968419 3.242548 16 H 3.924535 3.503519 2.153680 1.098862 2.149985 17 H 2.799501 2.167293 1.097750 2.145001 2.813182 18 H 3.470227 2.183686 1.093708 2.143398 3.468735 19 H 2.143409 1.097931 2.145823 2.818492 3.384237 20 C 2.574233 1.550725 2.565082 3.947661 4.455293 21 C 3.942544 2.567378 3.045117 4.480241 5.389539 22 H 4.242227 2.811164 3.377107 4.606614 5.598228 23 H 4.741872 3.513281 4.058678 5.533493 6.381974 24 H 4.307545 2.874522 2.760400 4.185854 5.279111 25 C 3.036287 2.565878 3.935611 5.139503 5.388659 26 H 3.350357 2.809710 4.248961 5.291357 5.596203 27 H 2.748915 2.869870 4.288739 5.339533 5.275107 28 H 4.056285 3.511819 4.732834 6.055251 6.381346 29 H 2.806186 2.150766 2.779156 4.199922 4.575073 30 H 1.098751 2.161786 2.798670 3.370684 2.833933 31 H 1.091440 2.174774 3.464003 3.942882 3.480260 6 7 8 9 10 6 C 0.000000 7 H 1.094501 0.000000 8 H 1.094567 1.755599 0.000000 9 H 2.141810 2.474483 3.046111 0.000000 10 C 2.545952 2.762569 2.771215 2.142589 0.000000 11 H 3.498930 3.764343 3.779267 2.489940 1.093568 12 H 2.794225 2.562331 3.118143 2.481753 1.092999 13 H 2.817153 3.131351 2.597886 3.060626 1.090895 14 O 2.964354 3.946290 2.678767 3.316849 2.878222 15 H 3.816985 4.843754 3.526758 4.045058 3.759486 16 H 3.456915 4.280287 3.806892 2.396422 2.773223 17 H 3.348499 4.161070 4.028132 2.561170 4.215097 18 H 3.923797 4.957692 4.164174 3.720494 4.682506 19 H 2.797548 3.791428 2.641884 3.989676 4.607329 20 C 3.943569 4.731981 4.278383 4.555048 5.938964 21 C 5.125221 6.038756 5.309647 5.558690 6.804873 22 H 5.264288 6.233459 5.220771 5.965723 6.901245 23 H 6.046210 6.890926 6.266616 6.466949 7.831223 24 H 5.329830 6.287918 5.590720 5.370877 6.652655 25 C 4.475586 5.073680 4.666624 5.557087 6.807427 26 H 4.585760 5.231452 4.514768 5.963015 6.902622 27 H 4.190284 4.571125 4.483818 5.365026 6.655076 28 H 5.532460 6.104009 5.757509 6.465975 7.833398 29 H 4.211511 4.873695 4.784260 4.406689 6.103715 30 H 2.161935 2.467485 3.063733 2.604210 4.234571 31 H 2.150831 2.477717 2.460707 3.757254 4.692046 11 12 13 14 15 11 H 0.000000 12 H 1.766911 0.000000 13 H 1.764696 1.770021 0.000000 14 O 3.210551 3.893732 2.591999 0.000000 15 H 3.929571 4.807608 3.466846 0.963272 0.000000 16 H 2.561143 3.750947 3.189017 2.070238 2.330837 17 H 4.403021 4.890002 4.787434 3.376346 3.559647 18 H 4.855803 5.583745 4.897510 2.675185 2.408830 19 H 5.283078 5.286488 4.550559 2.753140 2.943311 20 C 6.503993 6.501378 6.200092 4.482232 4.556928 21 C 7.229834 7.527019 6.971761 4.814917 4.571605 22 H 7.366203 7.677903 6.895623 4.603705 4.261462 23 H 8.260712 8.510100 8.030785 5.907334 5.650157 24 H 6.917448 7.449401 6.882698 4.636707 4.284661 25 C 7.531618 7.230013 6.976234 5.485629 5.638930 26 H 7.681635 7.364731 6.899179 5.345915 5.460392 27 H 7.453386 6.917545 6.888946 5.786185 6.104754 28 H 8.514095 8.261048 8.034341 6.440440 6.504591 29 H 6.590553 6.587591 6.543073 5.027726 5.157113 30 H 4.927261 4.411863 4.796051 4.314333 4.904708 31 H 5.601335 4.870434 4.890410 4.337731 4.928259 16 17 18 19 20 16 H 0.000000 17 H 2.412612 0.000000 18 H 2.470234 1.751520 0.000000 19 H 3.820223 3.055056 2.483166 0.000000 20 C 4.714912 2.784185 2.811951 2.150931 0.000000 21 C 5.072827 3.358135 2.692228 2.782227 1.536491 22 H 5.266981 3.974327 2.907388 2.579223 2.180262 23 H 6.092109 4.210116 3.711750 3.762371 2.174687 24 H 4.560515 2.943047 2.143628 3.208014 2.201691 25 C 6.033490 4.210206 4.248233 2.799069 1.535866 26 H 6.256779 4.763627 4.473083 2.598836 2.181105 27 H 6.268669 4.453368 4.829996 3.232250 2.198373 28 H 6.876680 4.886406 4.906396 3.773425 2.173653 29 H 4.821705 2.547171 3.138913 3.042997 1.098724 30 H 4.149485 2.643283 3.806048 3.049851 2.781811 31 H 4.961574 3.805396 4.317418 2.468434 2.820437 21 22 23 24 25 21 C 0.000000 22 H 1.095020 0.000000 23 H 1.092707 1.763566 0.000000 24 H 1.090420 1.766807 1.757901 0.000000 25 C 2.500889 2.807631 2.676355 3.471742 0.000000 26 H 2.810941 2.676287 3.083977 3.841189 1.094956 27 H 3.470031 3.837331 3.667173 4.341772 1.090191 28 H 2.674571 3.078224 2.384765 3.666966 1.092764 29 H 2.143699 3.063758 2.510969 2.483169 2.141736 30 H 4.219409 4.760381 4.893873 4.484955 3.321729 31 H 4.242529 4.442584 4.907576 4.835780 2.684952 26 27 28 29 30 26 H 0.000000 27 H 1.765953 0.000000 28 H 1.763972 1.759659 0.000000 29 H 3.063075 2.476690 2.509520 0.000000 30 H 3.925922 2.887557 4.182964 2.565842 0.000000 31 H 2.861571 2.153545 3.713844 3.177922 1.753631 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 -0.201741 1.439364 -0.102503 2 6 0 -0.875584 0.069739 0.098285 3 6 0 -0.060713 -1.004836 -0.645678 4 6 0 1.426692 -1.018807 -0.277119 5 6 0 2.074672 0.356037 -0.476246 6 6 0 1.282797 1.430363 0.279145 7 1 0 1.721564 2.412727 0.078204 8 1 0 1.383935 1.256034 1.354996 9 1 0 1.988704 0.568936 -1.550334 10 6 0 3.559457 0.358677 -0.108386 11 1 0 4.109190 -0.398534 -0.674351 12 1 0 4.008785 1.330883 -0.326485 13 1 0 3.698761 0.147516 0.952773 14 8 0 1.623672 -1.399226 1.094394 15 1 0 1.224887 -2.265028 1.233141 16 1 0 1.943514 -1.743168 -0.921862 17 1 0 -0.143184 -0.839316 -1.727740 18 1 0 -0.469128 -2.002122 -0.459093 19 1 0 -0.835881 -0.164466 1.170210 20 6 0 -2.368513 0.066783 -0.321121 21 6 0 -3.041216 -1.295769 -0.093688 22 1 0 -2.974017 -1.591338 0.958544 23 1 0 -4.101596 -1.246488 -0.352871 24 1 0 -2.598003 -2.090949 -0.693912 25 6 0 -3.182520 1.152046 0.398935 26 1 0 -3.123207 1.028360 1.485264 27 1 0 -2.841826 2.159337 0.158499 28 1 0 -4.236679 1.087341 0.118407 29 1 0 -2.406028 0.282622 -1.397783 30 1 0 -0.305535 1.736129 -1.155314 31 1 0 -0.713611 2.203750 0.484816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0782075 0.6403228 0.5447749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.8366836484 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 3.48D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272010/Gau-631137.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000185 -0.000232 0.000018 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -468.492080430 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0047 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 -0.000046355 -0.000114973 -0.000024064 2 6 -0.000006573 -0.000155962 0.000165178 3 6 -0.000078461 -0.000071217 -0.000103656 4 6 -0.000101528 0.000003069 -0.000429570 5 6 -0.000063395 -0.000050647 0.000290075 6 6 0.000050411 -0.000018019 0.000041662 7 1 -0.000077701 -0.000006059 -0.000111845 8 1 0.000022596 0.000001864 0.000010899 9 1 -0.000031320 0.000065396 -0.000112423 10 6 0.000021928 -0.000107753 0.000082407 11 1 0.000098767 0.000028775 -0.000028987 12 1 0.000035265 0.000051512 -0.000077836 13 1 -0.000022095 0.000038271 -0.000029350 14 8 -0.000044759 0.000062848 0.000338315 15 1 0.000009606 0.000002425 -0.000203821 16 1 0.000140274 0.000029706 0.000115413 17 1 -0.000026917 -0.000088355 0.000057645 18 1 -0.000101006 -0.000000796 0.000229853 19 1 -0.000052272 -0.000014242 0.000081343 20 6 0.000193971 0.000200686 -0.000099001 21 6 -0.000085425 0.000139625 -0.000176722 22 1 0.000001231 0.000015641 0.000066352 23 1 0.000027543 -0.000038181 0.000051122 24 1 0.000187908 -0.000047168 0.000067902 25 6 0.000055388 0.000214948 -0.000014118 26 1 0.000011711 0.000031017 0.000004187 27 1 -0.000098213 -0.000094303 -0.000097044 28 1 -0.000052377 -0.000072103 -0.000103148 29 1 0.000092047 -0.000026743 -0.000000556 30 1 0.000043189 -0.000012839 0.000067404 31 1 -0.000103438 0.000033577 -0.000057616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429570 RMS 0.000107047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539680 RMS 0.000073412 Search for a local minimum. Step number 5 out of a maximum of 186 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= -3.37D-05 DEPred=-3.46D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 1.1453D+00 1.9192D-01 Trust test= 9.73D-01 RLast= 6.40D-02 DXMaxT set to 6.81D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00163 0.00252 0.00278 0.00320 0.00457 Eigenvalues --- 0.00463 0.00565 0.01563 0.01801 0.01916 Eigenvalues --- 0.03318 0.03336 0.03576 0.03752 0.04313 Eigenvalues --- 0.04401 0.04546 0.04717 0.04790 0.04863 Eigenvalues --- 0.05003 0.05018 0.05241 0.05287 0.05444 Eigenvalues --- 0.05472 0.05492 0.05501 0.05521 0.05729 Eigenvalues --- 0.06224 0.06817 0.07967 0.08271 0.08340 Eigenvalues --- 0.08538 0.09183 0.10211 0.12780 0.14637 Eigenvalues --- 0.15499 0.15893 0.15964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16054 Eigenvalues --- 0.16142 0.17249 0.17582 0.18034 0.19766 Eigenvalues --- 0.22794 0.26789 0.27379 0.27665 0.27846 Eigenvalues --- 0.28311 0.28409 0.28693 0.28797 0.29280 Eigenvalues --- 0.29594 0.30919 0.31764 0.31820 0.31854 Eigenvalues --- 0.31952 0.31981 0.32040 0.32070 0.32096 Eigenvalues --- 0.32121 0.32127 0.32146 0.32160 0.32176 Eigenvalues --- 0.32232 0.32235 0.32337 0.32500 0.33520 Eigenvalues --- 0.41595 0.58925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.26648334D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11665 -0.01637 -0.07614 -0.02414 Iteration 1 RMS(Cart)= 0.00517236 RMS(Int)= 0.00001016 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90935 -0.00001 0.00019 -0.00013 0.00005 2.90940 R2 2.89664 0.00001 -0.00014 0.00004 -0.00010 2.89654 R3 2.07634 0.00001 0.00003 0.00003 0.00006 2.07640 R4 2.06252 0.00012 -0.00003 0.00053 0.00050 2.06302 R5 2.91055 -0.00018 -0.00012 -0.00040 -0.00052 2.91003 R6 2.07479 0.00003 0.00001 0.00015 0.00016 2.07495 R7 2.93045 -0.00054 0.00022 -0.00220 -0.00199 2.92846 R8 2.89591 0.00013 -0.00041 0.00087 0.00046 2.89637 R9 2.07445 0.00005 0.00012 0.00021 0.00033 2.07478 R10 2.06681 0.00023 -0.00010 0.00079 0.00070 2.06750 R11 2.89673 -0.00002 0.00017 -0.00041 -0.00024 2.89649 R12 2.71527 0.00011 0.00074 -0.00009 0.00065 2.71592 R13 2.07655 0.00017 -0.00020 0.00074 0.00053 2.07708 R14 2.89804 0.00005 -0.00007 0.00002 -0.00005 2.89799 R15 2.07559 -0.00004 0.00013 -0.00016 -0.00003 2.07556 R16 2.89067 0.00010 -0.00008 0.00045 0.00037 2.89104 R17 2.06831 0.00011 0.00001 0.00042 0.00043 2.06873 R18 2.06843 -0.00001 0.00007 0.00000 0.00007 2.06850 R19 2.06654 0.00008 0.00000 0.00033 0.00033 2.06687 R20 2.06547 0.00008 -0.00003 0.00031 0.00028 2.06575 R21 2.06149 0.00004 0.00000 0.00018 0.00018 2.06167 R22 1.82032 -0.00021 0.00010 -0.00048 -0.00038 1.81994 R23 2.90355 0.00001 0.00005 0.00006 0.00011 2.90365 R24 2.90237 0.00014 0.00011 0.00047 0.00058 2.90294 R25 2.07629 0.00006 0.00001 0.00026 0.00027 2.07655 R26 2.06929 0.00004 0.00007 0.00014 0.00020 2.06949 R27 2.06492 0.00003 -0.00000 0.00015 0.00015 2.06506 R28 2.06060 0.00020 -0.00011 0.00074 0.00064 2.06123 R29 2.06917 0.00002 0.00007 0.00008 0.00015 2.06932 R30 2.06016 0.00011 -0.00012 0.00051 0.00040 2.06056 R31 2.06503 0.00004 -0.00002 0.00017 0.00015 2.06518 A1 1.96730 -0.00005 0.00022 -0.00013 0.00009 1.96739 A2 1.90064 -0.00003 -0.00011 -0.00077 -0.00088 1.89976 A3 1.92580 0.00004 0.00006 0.00035 0.00040 1.92620 A4 1.90884 0.00004 0.00010 -0.00016 -0.00006 1.90878 A5 1.90111 -0.00001 -0.00014 0.00023 0.00009 1.90120 A6 1.85683 0.00001 -0.00014 0.00052 0.00038 1.85721 A7 1.90299 0.00011 -0.00018 0.00112 0.00094 1.90393 A8 1.87682 0.00003 -0.00000 0.00095 0.00094 1.87777 A9 1.96904 -0.00009 -0.00034 -0.00133 -0.00167 1.96737 A10 1.87930 -0.00001 -0.00021 0.00036 0.00015 1.87945 A11 1.95776 -0.00006 0.00052 -0.00062 -0.00010 1.95766 A12 1.87387 0.00002 0.00020 -0.00036 -0.00017 1.87371 A13 1.98636 -0.00008 -0.00006 -0.00014 -0.00020 1.98617 A14 1.90835 -0.00000 0.00020 -0.00006 0.00013 1.90849 A15 1.93500 -0.00004 0.00017 -0.00120 -0.00103 1.93397 A16 1.88742 0.00006 -0.00032 0.00139 0.00108 1.88850 A17 1.88925 0.00010 0.00010 0.00019 0.00029 1.88955 A18 1.85209 -0.00002 -0.00010 -0.00013 -0.00023 1.85185 A19 1.95075 0.00002 0.00005 0.00051 0.00055 1.95130 A20 1.94447 -0.00005 0.00003 -0.00050 -0.00048 1.94400 A21 1.89800 -0.00001 0.00041 -0.00021 0.00020 1.89820 A22 1.87917 0.00005 -0.00019 0.00040 0.00021 1.87938 A23 1.89251 0.00002 -0.00007 0.00032 0.00024 1.89276 A24 1.89764 -0.00003 -0.00024 -0.00051 -0.00075 1.89688 A25 1.92415 -0.00002 0.00001 -0.00016 -0.00015 1.92400 A26 1.84190 0.00005 -0.00036 0.00123 0.00087 1.84278 A27 1.96127 0.00001 -0.00006 0.00020 0.00014 1.96141 A28 1.88124 -0.00002 0.00021 -0.00075 -0.00055 1.88069 A29 1.96226 0.00002 -0.00008 0.00038 0.00030 1.96256 A30 1.88684 -0.00005 0.00029 -0.00091 -0.00062 1.88622 A31 1.96228 0.00000 0.00021 -0.00054 -0.00034 1.96194 A32 1.91481 -0.00003 0.00004 -0.00025 -0.00020 1.91461 A33 1.91256 0.00000 0.00007 0.00005 0.00013 1.91268 A34 1.90851 0.00006 -0.00035 0.00100 0.00065 1.90916 A35 1.90166 -0.00003 0.00004 -0.00019 -0.00015 1.90151 A36 1.86122 -0.00001 -0.00002 -0.00004 -0.00006 1.86116 A37 1.94152 0.00008 -0.00016 0.00081 0.00065 1.94217 A38 1.93112 0.00006 -0.00012 0.00036 0.00024 1.93137 A39 1.93643 -0.00001 -0.00017 0.00004 -0.00013 1.93630 A40 1.88175 -0.00007 0.00017 -0.00056 -0.00039 1.88136 A41 1.88096 -0.00002 0.00001 0.00003 0.00004 1.88100 A42 1.88997 -0.00005 0.00029 -0.00075 -0.00046 1.88951 A43 1.89515 0.00002 -0.00040 0.00033 -0.00008 1.89508 A44 1.96401 -0.00012 0.00055 -0.00080 -0.00024 1.96376 A45 1.96286 -0.00013 -0.00023 -0.00111 -0.00134 1.96152 A46 1.87289 0.00005 -0.00000 -0.00036 -0.00037 1.87253 A47 1.90200 0.00024 -0.00037 0.00173 0.00136 1.90336 A48 1.88001 -0.00005 -0.00002 -0.00017 -0.00019 1.87981 A49 1.87812 0.00001 0.00007 0.00078 0.00084 1.87896 A50 1.93343 0.00009 -0.00008 0.00084 0.00076 1.93419 A51 1.92811 0.00006 -0.00038 0.00049 0.00011 1.92822 A52 1.96845 -0.00006 0.00002 -0.00050 -0.00048 1.96797 A53 1.87512 -0.00004 -0.00006 0.00011 0.00005 1.87517 A54 1.88301 -0.00002 0.00012 -0.00013 -0.00001 1.88299 A55 1.87210 -0.00003 0.00041 -0.00085 -0.00044 1.87166 A56 1.93543 -0.00005 -0.00038 -0.00000 -0.00038 1.93505 A57 1.96476 0.00011 0.00010 0.00054 0.00064 1.96541 A58 1.92739 0.00009 -0.00013 0.00062 0.00049 1.92787 A59 1.88205 -0.00001 0.00002 0.00005 0.00007 1.88212 A60 1.87576 0.00001 -0.00001 0.00030 0.00029 1.87605 A61 1.87503 -0.00014 0.00042 -0.00157 -0.00115 1.87388 D1 -0.92875 -0.00005 0.00015 0.00062 0.00077 -0.92798 D2 1.10415 0.00001 -0.00019 0.00216 0.00197 1.10611 D3 -3.11611 0.00001 -0.00015 0.00154 0.00139 -3.11472 D4 1.19284 -0.00005 0.00034 -0.00021 0.00014 1.19297 D5 -3.05745 0.00001 0.00000 0.00133 0.00133 -3.05612 D6 -0.99452 0.00000 0.00005 0.00071 0.00076 -0.99376 D7 -3.05840 -0.00003 0.00014 0.00017 0.00030 -3.05810 D8 -1.02550 0.00003 -0.00020 0.00170 0.00150 -1.02400 D9 1.03742 0.00002 -0.00016 0.00108 0.00092 1.03835 D10 0.97236 -0.00004 -0.00063 0.00073 0.00010 0.97246 D11 3.10017 0.00001 -0.00090 0.00146 0.00055 3.10072 D12 -1.14512 -0.00001 -0.00086 0.00129 0.00043 -1.14469 D13 -1.14457 0.00001 -0.00070 0.00191 0.00121 -1.14337 D14 0.98323 0.00006 -0.00098 0.00264 0.00166 0.98489 D15 3.02113 0.00004 -0.00094 0.00247 0.00154 3.02266 D16 3.11588 -0.00003 -0.00051 0.00125 0.00074 3.11662 D17 -1.03950 0.00002 -0.00078 0.00198 0.00120 -1.03830 D18 0.99839 -0.00000 -0.00074 0.00181 0.00107 0.99947 D19 0.93008 0.00003 0.00041 -0.00230 -0.00189 0.92818 D20 -1.18238 0.00001 0.00071 -0.00395 -0.00324 -1.18562 D21 3.06475 0.00006 0.00063 -0.00306 -0.00244 3.06232 D22 -1.10125 -0.00006 0.00062 -0.00421 -0.00359 -1.10484 D23 3.06948 -0.00008 0.00093 -0.00586 -0.00494 3.06455 D24 1.03343 -0.00002 0.00084 -0.00497 -0.00413 1.02930 D25 3.12398 -0.00004 0.00021 -0.00363 -0.00342 3.12055 D26 1.01152 -0.00006 0.00052 -0.00528 -0.00477 1.00675 D27 -1.02453 -0.00001 0.00043 -0.00439 -0.00396 -1.02850 D28 -3.12306 -0.00007 -0.00552 -0.00229 -0.00781 -3.13086 D29 -0.96693 0.00005 -0.00576 -0.00147 -0.00723 -0.97416 D30 1.09511 0.00002 -0.00581 -0.00139 -0.00720 1.08792 D31 1.00277 -0.00011 -0.00542 -0.00228 -0.00770 0.99508 D32 -3.12429 0.00001 -0.00566 -0.00145 -0.00712 -3.13141 D33 -1.06224 -0.00002 -0.00571 -0.00138 -0.00709 -1.06933 D34 -1.05841 -0.00008 -0.00559 -0.00214 -0.00772 -1.06613 D35 1.09772 0.00005 -0.00583 -0.00131 -0.00714 1.09057 D36 -3.12343 0.00002 -0.00588 -0.00123 -0.00711 -3.13054 D37 -0.95741 0.00000 -0.00055 0.00184 0.00130 -0.95612 D38 1.14581 0.00005 -0.00074 0.00236 0.00161 1.14742 D39 -3.04615 -0.00003 -0.00075 0.00127 0.00052 -3.04563 D40 1.16669 -0.00001 -0.00056 0.00267 0.00211 1.16881 D41 -3.01327 0.00003 -0.00076 0.00319 0.00243 -3.01084 D42 -0.92205 -0.00004 -0.00077 0.00211 0.00134 -0.92071 D43 -3.11709 0.00004 -0.00080 0.00334 0.00254 -3.11455 D44 -1.01387 0.00009 -0.00099 0.00385 0.00286 -1.01101 D45 1.07735 0.00001 -0.00101 0.00277 0.00177 1.07912 D46 0.93493 0.00000 -0.00010 0.00046 0.00036 0.93530 D47 -1.09198 0.00000 -0.00015 0.00076 0.00060 -1.09137 D48 3.13875 0.00003 -0.00025 0.00099 0.00074 3.13949 D49 -1.20599 0.00002 -0.00003 0.00050 0.00047 -1.20553 D50 3.05029 0.00002 -0.00008 0.00079 0.00070 3.05099 D51 0.99783 0.00004 -0.00018 0.00103 0.00085 0.99867 D52 3.02690 0.00001 0.00040 0.00072 0.00111 3.02801 D53 0.99999 0.00002 0.00034 0.00101 0.00135 1.00134 D54 -1.05247 0.00004 0.00025 0.00124 0.00149 -1.05097 D55 1.00197 -0.00002 0.00020 -0.00007 0.00014 1.00211 D56 -3.13643 0.00000 0.00015 0.00051 0.00066 -3.13577 D57 -1.08947 0.00004 -0.00017 0.00084 0.00067 -1.08880 D58 -0.95089 0.00001 0.00072 -0.00151 -0.00079 -0.95168 D59 -3.08226 0.00000 0.00077 -0.00154 -0.00076 -3.08303 D60 1.17282 -0.00001 0.00097 -0.00193 -0.00096 1.17186 D61 1.05125 0.00005 0.00042 -0.00056 -0.00014 1.05112 D62 -1.08012 0.00004 0.00047 -0.00058 -0.00011 -1.08023 D63 -3.10823 0.00003 0.00067 -0.00098 -0.00031 -3.10853 D64 3.12904 -0.00001 0.00086 -0.00194 -0.00108 3.12796 D65 0.99766 -0.00001 0.00091 -0.00197 -0.00105 0.99661 D66 -1.03044 -0.00002 0.00111 -0.00236 -0.00125 -1.03170 D67 0.98126 0.00002 0.00042 0.00036 0.00079 0.98205 D68 3.07249 0.00002 0.00045 0.00043 0.00088 3.07337 D69 -1.11249 -0.00001 0.00063 -0.00025 0.00039 -1.11211 D70 -3.11884 0.00002 0.00033 0.00060 0.00093 -3.11791 D71 -1.02762 0.00002 0.00035 0.00068 0.00103 -1.02659 D72 1.07059 -0.00000 0.00053 -0.00000 0.00053 1.07112 D73 -1.04433 -0.00002 0.00072 -0.00069 0.00002 -1.04431 D74 1.04689 -0.00001 0.00074 -0.00062 0.00012 1.04701 D75 -3.13809 -0.00004 0.00092 -0.00130 -0.00038 -3.13846 D76 1.01675 -0.00003 -0.00234 0.00079 -0.00155 1.01520 D77 3.09248 0.00002 -0.00271 0.00177 -0.00094 3.09154 D78 -1.09586 -0.00003 -0.00245 0.00070 -0.00175 -1.09761 D79 -1.17288 0.00005 -0.00216 0.00150 -0.00066 -1.17354 D80 0.90285 0.00010 -0.00253 0.00249 -0.00005 0.90280 D81 2.99769 0.00005 -0.00227 0.00141 -0.00086 2.99684 D82 3.07758 -0.00006 -0.00204 -0.00024 -0.00227 3.07531 D83 -1.12987 -0.00001 -0.00241 0.00075 -0.00166 -1.13153 D84 0.96497 -0.00006 -0.00214 -0.00033 -0.00247 0.96250 D85 -1.01365 0.00002 -0.00204 -0.00104 -0.00308 -1.01672 D86 1.09660 0.00004 -0.00221 -0.00060 -0.00281 1.09379 D87 -3.09098 -0.00001 -0.00170 -0.00180 -0.00351 -3.09448 D88 1.17665 -0.00005 -0.00177 -0.00157 -0.00334 1.17332 D89 -2.99628 -0.00003 -0.00194 -0.00114 -0.00307 -2.99936 D90 -0.90068 -0.00007 -0.00143 -0.00234 -0.00376 -0.90444 D91 -3.07261 0.00003 -0.00195 -0.00044 -0.00239 -3.07500 D92 -0.96236 0.00004 -0.00212 -0.00001 -0.00212 -0.96448 D93 1.13325 -0.00000 -0.00161 -0.00121 -0.00282 1.13043 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.023289 0.001800 NO RMS Displacement 0.005174 0.001200 NO Predicted change in Energy=-3.633238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018699 -0.048087 -0.036179 2 6 0 -0.015185 -0.021324 1.502805 3 6 0 1.428538 0.005366 2.037888 4 6 0 2.287194 1.128053 1.445066 5 6 0 2.299865 1.086473 -0.087072 6 6 0 0.865463 1.083440 -0.629531 7 1 0 0.889639 0.993249 -1.720269 8 1 0 0.398535 2.047678 -0.405082 9 1 0 2.760324 0.125252 -0.352354 10 6 0 3.151193 2.203833 -0.693091 11 1 0 4.175743 2.173670 -0.311436 12 1 0 3.196965 2.106978 -1.780977 13 1 0 2.735587 3.183892 -0.454319 14 8 0 1.804882 2.422222 1.842617 15 1 0 1.796615 2.464366 2.804729 16 1 0 3.319239 1.011187 1.804710 17 1 0 1.916361 -0.952955 1.816325 18 1 0 1.437477 0.105714 3.127316 19 1 0 -0.501288 0.914816 1.807743 20 6 0 -0.839975 -1.187555 2.103737 21 6 0 -0.883197 -1.147670 3.639159 22 1 0 -1.306796 -0.201504 3.992199 23 1 0 -1.513364 -1.952805 4.024937 24 1 0 0.102304 -1.263247 4.092129 25 6 0 -2.277064 -1.227550 1.562446 26 1 0 -2.798609 -0.287451 1.770541 27 1 0 -2.315068 -1.399489 0.486358 28 1 0 -2.843383 -2.030274 2.041223 29 1 0 -0.346078 -2.123409 1.807515 30 1 0 0.421536 -1.015832 -0.365596 31 1 0 -0.993553 0.018074 -0.439651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539590 0.000000 3 C 2.508437 1.539923 0.000000 4 C 2.953551 2.573976 1.532695 0.000000 5 C 2.548242 3.019004 2.538397 1.532754 0.000000 6 C 1.532785 2.557910 2.931624 2.515405 1.533552 7 H 2.163117 3.498038 3.923018 3.462756 2.159806 8 H 2.161619 2.844639 3.346647 2.799249 2.154090 9 H 2.765235 3.341640 2.738848 2.111914 1.098337 10 C 3.913463 4.449633 3.906282 2.544703 1.529873 11 H 4.721544 5.066887 4.215210 2.783025 2.179737 12 H 4.217819 5.062688 4.704023 3.491895 2.171528 13 H 4.242877 4.655158 4.245291 2.834642 2.173451 14 O 3.580887 3.065784 2.453764 1.437201 2.398527 15 H 4.188576 3.340102 2.601962 1.968524 3.242586 16 H 3.924857 3.503657 2.154251 1.099144 2.150262 17 H 2.802085 2.167280 1.097926 2.146146 2.815895 18 H 3.470488 2.182980 1.094076 2.144099 3.469566 19 H 2.144205 1.098017 2.145762 2.820042 3.386185 20 C 2.571954 1.549674 2.563893 3.946527 4.453026 21 C 3.940889 2.566341 3.039355 4.477090 5.385915 22 H 4.243620 2.810304 3.368113 4.601345 5.595297 23 H 4.740025 3.512308 4.054330 5.530973 6.378601 24 H 4.304246 2.874156 2.754666 4.183181 5.274105 25 C 3.035994 2.564105 3.934160 5.137615 5.387383 26 H 3.355408 2.808907 4.245703 5.289138 5.597574 27 H 2.746962 2.867397 4.288992 5.337453 5.273181 28 H 4.054155 3.510623 4.732140 6.054193 6.379401 29 H 2.799862 2.149674 2.781010 4.199701 4.570975 30 H 1.098783 2.161179 2.798864 3.369781 2.832912 31 H 1.091705 2.175291 3.464806 3.943033 3.480286 6 7 8 9 10 6 C 0.000000 7 H 1.094727 0.000000 8 H 1.094603 1.755767 0.000000 9 H 2.141366 2.474687 3.045744 0.000000 10 C 2.546347 2.763193 2.772086 2.142284 0.000000 11 H 3.499677 3.765194 3.780469 2.490201 1.093742 12 H 2.794523 2.562778 3.118944 2.481705 1.093147 13 H 2.817793 3.131943 2.599080 3.060439 1.090989 14 O 2.964180 3.946364 2.677732 3.317656 2.879247 15 H 3.816825 4.843800 3.525783 4.045661 3.759988 16 H 3.457133 4.281209 3.806312 2.397956 2.773022 17 H 3.351642 4.165257 4.030167 2.564756 4.217498 18 H 3.923907 4.958520 4.162747 3.722688 4.683421 19 H 2.799419 3.793111 2.643795 3.990933 4.610461 20 C 3.941661 4.729745 4.277243 4.551703 5.937439 21 C 5.124195 6.037379 5.311212 5.552275 6.802739 22 H 5.265946 6.235708 5.225233 5.960150 6.900092 23 H 6.044972 6.889198 6.267719 6.460915 7.829146 24 H 5.327610 6.284556 5.592396 5.361570 6.649414 25 C 4.474473 5.073082 4.664452 5.556241 6.806453 26 H 4.589675 5.237282 4.517510 5.964793 6.904790 27 H 4.186397 4.567772 4.476747 5.365434 6.652446 28 H 5.530251 6.101308 5.755357 6.463516 7.831927 29 H 4.206055 4.866807 4.779958 4.401277 6.099914 30 H 2.161869 2.467927 3.063851 2.602341 4.233737 31 H 2.151046 2.477369 2.461381 3.756421 4.692621 11 12 13 14 15 11 H 0.000000 12 H 1.766919 0.000000 13 H 1.764940 1.769924 0.000000 14 O 3.212896 3.894574 2.592734 0.000000 15 H 3.931315 4.808057 3.467100 0.963071 0.000000 16 H 2.561843 3.751381 3.188183 2.070202 2.330269 17 H 4.405446 4.893232 4.789620 3.377120 3.559406 18 H 4.857937 5.584997 4.897793 2.674256 2.407547 19 H 5.286799 5.289351 4.554447 2.755342 2.945411 20 C 6.502947 6.499372 6.199826 4.482626 4.558456 21 C 7.227127 7.524515 6.972416 4.816374 4.574327 22 H 7.363488 7.677403 6.897340 4.602954 4.260060 23 H 8.258200 8.507507 8.031375 5.908819 5.652988 24 H 6.913515 7.445047 6.883416 4.641310 4.292225 25 C 7.531165 7.229284 6.975301 5.482847 5.636344 26 H 7.683315 7.368411 6.901272 5.342252 5.455101 27 H 7.452152 6.915101 6.884865 5.780909 6.100014 28 H 8.513300 8.259047 8.033689 6.439761 6.504945 29 H 6.587996 6.582294 6.540641 5.028978 5.160741 30 H 4.926452 4.411151 4.795872 4.313939 4.904446 31 H 5.602200 4.870638 4.891738 4.338192 4.929035 16 17 18 19 20 16 H 0.000000 17 H 2.413723 0.000000 18 H 2.471881 1.751802 0.000000 19 H 3.821744 3.055106 2.480872 0.000000 20 C 4.714122 2.781193 2.811947 2.149950 0.000000 21 C 5.068169 3.346366 2.686724 2.784562 1.536548 22 H 5.258891 3.960790 2.893690 2.582027 2.180942 23 H 6.088408 4.200082 3.708192 3.763442 2.174873 24 H 4.555657 2.926836 2.141870 3.213519 2.201664 25 C 6.032350 4.210068 4.245495 2.793436 1.536171 26 H 6.254254 4.761926 4.465405 2.593167 2.181159 27 H 6.268559 4.457937 4.829274 3.223642 2.199257 28 H 6.876361 4.885321 4.905895 3.770076 2.174334 29 H 4.822888 2.547287 3.145144 3.042186 1.098865 30 H 4.149183 2.645607 3.806631 3.049985 2.778219 31 H 4.962217 3.807877 4.317503 2.469260 2.818856 21 22 23 24 25 21 C 0.000000 22 H 1.095127 0.000000 23 H 1.092785 1.763745 0.000000 24 H 1.090758 1.767158 1.757950 0.000000 25 C 2.502395 2.810319 2.678264 3.473034 0.000000 26 H 2.810785 2.677435 3.083433 3.841516 1.095035 27 H 3.471862 3.839623 3.670209 4.343252 1.090400 28 H 2.678566 3.084122 2.389576 3.670370 1.092845 29 H 2.143708 3.064236 2.511698 2.482012 2.142738 30 H 4.213997 4.758218 4.888613 4.475984 3.323343 31 H 4.243563 4.448329 4.907862 4.835257 2.684654 26 27 28 29 30 26 H 0.000000 27 H 1.766230 0.000000 28 H 1.764286 1.759151 0.000000 29 H 3.063824 2.479201 2.509945 0.000000 30 H 3.932297 2.891715 4.181096 2.557023 0.000000 31 H 2.869934 2.147878 3.711109 3.170950 1.754116 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 -0.202026 1.439281 -0.104413 2 6 0 -0.876065 0.070200 0.099611 3 6 0 -0.062296 -1.007094 -0.641051 4 6 0 1.425788 -1.019350 -0.274161 5 6 0 2.073559 0.354830 -0.477525 6 6 0 1.282679 1.430891 0.276387 7 1 0 1.721216 2.413216 0.073533 8 1 0 1.384568 1.258385 1.352498 9 1 0 1.986353 0.566060 -1.551825 10 6 0 3.559175 0.358311 -0.112224 11 1 0 4.108748 -0.399606 -0.677736 12 1 0 4.008213 1.330333 -0.332471 13 1 0 3.700226 0.149197 0.949205 14 8 0 1.623971 -1.396495 1.098439 15 1 0 1.225826 -2.262007 1.239412 16 1 0 1.942380 -1.745938 -0.917061 17 1 0 -0.147258 -0.846765 -1.723880 18 1 0 -0.471036 -2.003580 -0.448829 19 1 0 -0.838119 -0.161756 1.172177 20 6 0 -2.367511 0.068650 -0.321195 21 6 0 -3.039434 -1.295626 -0.101534 22 1 0 -2.972133 -1.598061 0.948850 23 1 0 -4.099876 -1.245666 -0.360658 24 1 0 -2.595645 -2.086892 -0.707093 25 6 0 -3.181205 1.151033 0.404180 26 1 0 -3.124542 1.019717 1.489835 27 1 0 -2.838463 2.159652 0.171397 28 1 0 -4.234922 1.091038 0.120647 29 1 0 -2.403501 0.289546 -1.397027 30 1 0 -0.306249 1.732750 -1.158139 31 1 0 -0.713542 2.205583 0.481209 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0775336 0.6405686 0.5450784 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.8819450516 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 3.47D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272010/Gau-631137.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000251 -0.000049 0.000007 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -468.492083805 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0047 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 -0.000013829 0.000021903 -0.000049795 2 6 -0.000015889 0.000017663 -0.000014970 3 6 0.000054004 0.000010674 0.000001605 4 6 0.000080784 0.000019354 -0.000115923 5 6 0.000017530 -0.000028962 0.000113203 6 6 -0.000010713 0.000049320 -0.000092086 7 1 -0.000016708 0.000014964 0.000029789 8 1 0.000010447 -0.000022664 -0.000005342 9 1 -0.000011505 0.000029649 -0.000005364 10 6 0.000004245 -0.000010464 0.000038839 11 1 -0.000032732 -0.000004521 -0.000014216 12 1 0.000007098 0.000013267 0.000014012 13 1 0.000013086 -0.000003069 -0.000020343 14 8 -0.000034206 -0.000064443 0.000014498 15 1 0.000013672 -0.000004093 -0.000013804 16 1 -0.000023478 -0.000011412 0.000026882 17 1 -0.000017237 0.000050107 0.000015039 18 1 -0.000006593 0.000022443 -0.000033879 19 1 0.000018621 -0.000009989 -0.000000067 20 6 -0.000016371 0.000024206 -0.000006600 21 6 -0.000103694 -0.000029656 -0.000058003 22 1 0.000021663 -0.000036225 0.000006320 23 1 0.000011125 0.000006632 0.000026786 24 1 -0.000030033 -0.000023635 -0.000027336 25 6 0.000021677 0.000010084 0.000084007 26 1 0.000033166 -0.000030649 -0.000011547 27 1 -0.000010898 -0.000033727 0.000052177 28 1 -0.000025408 -0.000007025 -0.000026213 29 1 -0.000029539 0.000000566 0.000026914 30 1 0.000005566 0.000013903 0.000016035 31 1 0.000086149 0.000015798 0.000029381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115923 RMS 0.000035684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182276 RMS 0.000028741 Search for a local minimum. Step number 6 out of a maximum of 186 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= -3.37D-06 DEPred=-3.63D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 1.1453D+00 8.5822D-02 Trust test= 9.29D-01 RLast= 2.86D-02 DXMaxT set to 6.81D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00145 0.00261 0.00278 0.00313 0.00434 Eigenvalues --- 0.00464 0.00565 0.01559 0.01780 0.01888 Eigenvalues --- 0.03319 0.03351 0.03585 0.03742 0.04325 Eigenvalues --- 0.04371 0.04550 0.04719 0.04776 0.04861 Eigenvalues --- 0.04993 0.05194 0.05209 0.05284 0.05420 Eigenvalues --- 0.05468 0.05499 0.05502 0.05511 0.05732 Eigenvalues --- 0.06246 0.06859 0.07971 0.08255 0.08348 Eigenvalues --- 0.08539 0.09183 0.10216 0.12740 0.14585 Eigenvalues --- 0.15392 0.15595 0.15942 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16036 0.16047 Eigenvalues --- 0.16151 0.17381 0.17698 0.18524 0.20381 Eigenvalues --- 0.22679 0.26797 0.27444 0.27747 0.28249 Eigenvalues --- 0.28432 0.28672 0.28796 0.29230 0.29530 Eigenvalues --- 0.30493 0.31536 0.31783 0.31824 0.31952 Eigenvalues --- 0.31969 0.32040 0.32048 0.32096 0.32108 Eigenvalues --- 0.32126 0.32145 0.32160 0.32163 0.32231 Eigenvalues --- 0.32237 0.32334 0.33057 0.33411 0.34657 Eigenvalues --- 0.42268 0.58940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.18427489D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17582 -0.05550 -0.05189 -0.10489 0.03646 Iteration 1 RMS(Cart)= 0.00233248 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90940 0.00005 0.00010 0.00009 0.00019 2.90959 R2 2.89654 0.00002 0.00001 -0.00001 -0.00001 2.89654 R3 2.07640 -0.00001 0.00009 -0.00014 -0.00005 2.07635 R4 2.06302 -0.00009 0.00029 -0.00046 -0.00018 2.06285 R5 2.91003 0.00003 -0.00024 0.00033 0.00009 2.91012 R6 2.07495 -0.00002 0.00016 -0.00020 -0.00004 2.07491 R7 2.92846 0.00018 -0.00041 0.00064 0.00023 2.92869 R8 2.89637 -0.00002 0.00026 -0.00027 -0.00002 2.89636 R9 2.07478 -0.00006 0.00035 -0.00045 -0.00011 2.07467 R10 2.06750 -0.00003 0.00027 -0.00029 -0.00002 2.06749 R11 2.89649 -0.00008 -0.00053 0.00025 -0.00028 2.89620 R12 2.71592 -0.00005 0.00038 -0.00025 0.00014 2.71605 R13 2.07708 -0.00001 0.00029 -0.00029 0.00000 2.07708 R14 2.89799 0.00002 -0.00014 0.00012 -0.00002 2.89798 R15 2.07556 -0.00003 0.00014 -0.00024 -0.00010 2.07546 R16 2.89104 -0.00002 0.00015 -0.00016 -0.00001 2.89104 R17 2.06873 -0.00003 0.00025 -0.00029 -0.00004 2.06870 R18 2.06850 -0.00003 0.00019 -0.00027 -0.00009 2.06841 R19 2.06687 -0.00004 0.00026 -0.00033 -0.00008 2.06680 R20 2.06575 -0.00001 0.00017 -0.00019 -0.00002 2.06573 R21 2.06167 -0.00001 0.00021 -0.00025 -0.00004 2.06163 R22 1.81994 -0.00002 -0.00022 0.00017 -0.00005 1.81989 R23 2.90365 -0.00004 -0.00005 -0.00004 -0.00009 2.90356 R24 2.90294 -0.00006 0.00025 -0.00032 -0.00008 2.90286 R25 2.07655 -0.00002 0.00020 -0.00024 -0.00004 2.07652 R26 2.06949 -0.00004 0.00018 -0.00026 -0.00008 2.06941 R27 2.06506 -0.00000 0.00018 -0.00019 -0.00002 2.06505 R28 2.06123 -0.00003 0.00031 -0.00035 -0.00004 2.06119 R29 2.06932 -0.00004 0.00018 -0.00030 -0.00012 2.06920 R30 2.06056 -0.00005 0.00017 -0.00027 -0.00009 2.06046 R31 2.06518 0.00001 0.00017 -0.00015 0.00001 2.06519 A1 1.96739 0.00004 0.00014 0.00020 0.00035 1.96774 A2 1.89976 -0.00001 -0.00037 0.00005 -0.00031 1.89945 A3 1.92620 -0.00001 0.00026 -0.00025 0.00001 1.92622 A4 1.90878 -0.00001 -0.00005 -0.00000 -0.00005 1.90873 A5 1.90120 -0.00002 -0.00016 0.00005 -0.00012 1.90108 A6 1.85721 0.00001 0.00017 -0.00007 0.00011 1.85732 A7 1.90393 -0.00006 0.00011 -0.00008 0.00003 1.90396 A8 1.87777 -0.00000 0.00027 -0.00017 0.00009 1.87786 A9 1.96737 0.00005 -0.00035 0.00014 -0.00021 1.96716 A10 1.87945 -0.00000 -0.00004 -0.00019 -0.00024 1.87921 A11 1.95766 0.00003 -0.00004 0.00040 0.00036 1.95802 A12 1.87371 -0.00002 0.00008 -0.00013 -0.00005 1.87365 A13 1.98617 0.00004 -0.00001 0.00023 0.00022 1.98639 A14 1.90849 0.00000 -0.00002 0.00020 0.00018 1.90867 A15 1.93397 -0.00002 -0.00042 0.00010 -0.00031 1.93366 A16 1.88850 -0.00002 0.00077 -0.00066 0.00011 1.88860 A17 1.88955 -0.00001 -0.00022 0.00003 -0.00019 1.88935 A18 1.85185 0.00001 -0.00008 0.00007 -0.00001 1.85184 A19 1.95130 0.00002 -0.00010 0.00042 0.00031 1.95161 A20 1.94400 -0.00004 0.00030 -0.00077 -0.00047 1.94352 A21 1.89820 -0.00001 0.00030 -0.00031 -0.00001 1.89819 A22 1.87938 0.00001 -0.00021 0.00015 -0.00006 1.87932 A23 1.89276 0.00001 -0.00034 0.00069 0.00034 1.89310 A24 1.89688 0.00001 0.00004 -0.00014 -0.00010 1.89678 A25 1.92400 0.00001 -0.00049 0.00042 -0.00006 1.92394 A26 1.84278 -0.00000 0.00050 -0.00031 0.00019 1.84297 A27 1.96141 -0.00000 -0.00026 0.00029 0.00003 1.96144 A28 1.88069 -0.00000 0.00012 -0.00020 -0.00008 1.88061 A29 1.96256 -0.00001 0.00011 -0.00005 0.00006 1.96262 A30 1.88622 -0.00000 0.00007 -0.00022 -0.00014 1.88607 A31 1.96194 -0.00003 0.00003 -0.00034 -0.00031 1.96164 A32 1.91461 0.00001 -0.00003 0.00005 0.00001 1.91462 A33 1.91268 0.00000 0.00002 0.00004 0.00006 1.91275 A34 1.90916 0.00001 -0.00005 0.00032 0.00027 1.90943 A35 1.90151 0.00002 0.00003 -0.00001 0.00002 1.90153 A36 1.86116 -0.00001 -0.00001 -0.00004 -0.00005 1.86111 A37 1.94217 -0.00001 0.00034 -0.00030 0.00004 1.94221 A38 1.93137 0.00001 -0.00007 0.00013 0.00006 1.93143 A39 1.93630 0.00003 -0.00002 0.00014 0.00011 1.93641 A40 1.88136 -0.00001 -0.00010 -0.00002 -0.00012 1.88124 A41 1.88100 -0.00000 -0.00000 0.00005 0.00004 1.88104 A42 1.88951 -0.00002 -0.00015 -0.00000 -0.00015 1.88936 A43 1.89508 -0.00001 -0.00011 -0.00001 -0.00012 1.89496 A44 1.96376 0.00006 0.00002 0.00058 0.00060 1.96437 A45 1.96152 0.00007 -0.00004 0.00011 0.00007 1.96159 A46 1.87253 -0.00002 0.00005 0.00008 0.00014 1.87266 A47 1.90336 -0.00011 0.00001 -0.00039 -0.00038 1.90298 A48 1.87981 -0.00001 -0.00026 -0.00016 -0.00042 1.87940 A49 1.87896 0.00001 0.00021 -0.00027 -0.00005 1.87891 A50 1.93419 0.00003 0.00017 0.00018 0.00035 1.93453 A51 1.92822 0.00005 -0.00007 0.00027 0.00020 1.92841 A52 1.96797 -0.00004 -0.00008 -0.00023 -0.00031 1.96766 A53 1.87517 -0.00002 0.00003 -0.00006 -0.00003 1.87514 A54 1.88299 0.00000 0.00011 -0.00010 0.00001 1.88300 A55 1.87166 -0.00002 -0.00015 -0.00007 -0.00022 1.87144 A56 1.93505 -0.00002 -0.00022 0.00003 -0.00018 1.93486 A57 1.96541 0.00001 0.00036 -0.00023 0.00012 1.96553 A58 1.92787 0.00004 0.00011 0.00015 0.00027 1.92814 A59 1.88212 0.00001 0.00014 -0.00005 0.00010 1.88221 A60 1.87605 -0.00000 0.00008 0.00001 0.00010 1.87614 A61 1.87388 -0.00004 -0.00050 0.00009 -0.00041 1.87347 D1 -0.92798 0.00001 0.00096 -0.00041 0.00055 -0.92743 D2 1.10611 -0.00002 0.00111 -0.00077 0.00034 1.10645 D3 -3.11472 -0.00001 0.00118 -0.00097 0.00021 -3.11451 D4 1.19297 0.00002 0.00074 -0.00024 0.00050 1.19347 D5 -3.05612 -0.00001 0.00089 -0.00061 0.00028 -3.05584 D6 -0.99376 -0.00000 0.00096 -0.00080 0.00015 -0.99361 D7 -3.05810 0.00002 0.00088 -0.00043 0.00045 -3.05765 D8 -1.02400 -0.00001 0.00103 -0.00080 0.00024 -1.02377 D9 1.03835 -0.00000 0.00110 -0.00099 0.00011 1.03846 D10 0.97246 0.00001 -0.00017 0.00037 0.00020 0.97266 D11 3.10072 0.00001 -0.00023 0.00058 0.00035 3.10107 D12 -1.14469 0.00001 -0.00025 0.00059 0.00034 -1.14435 D13 -1.14337 0.00000 0.00023 0.00017 0.00040 -1.14296 D14 0.98489 0.00001 0.00017 0.00038 0.00055 0.98544 D15 3.02266 0.00000 0.00016 0.00038 0.00054 3.02320 D16 3.11662 0.00000 0.00014 0.00023 0.00037 3.11699 D17 -1.03830 0.00001 0.00008 0.00043 0.00051 -1.03779 D18 0.99947 0.00000 0.00007 0.00044 0.00050 0.99997 D19 0.92818 -0.00004 -0.00065 -0.00056 -0.00121 0.92697 D20 -1.18562 -0.00003 -0.00161 -0.00001 -0.00163 -1.18725 D21 3.06232 -0.00004 -0.00126 -0.00028 -0.00154 3.06078 D22 -1.10484 -0.00000 -0.00100 -0.00021 -0.00121 -1.10604 D23 3.06455 0.00000 -0.00196 0.00034 -0.00162 3.06292 D24 1.02930 -0.00000 -0.00161 0.00007 -0.00154 1.02776 D25 3.12055 0.00000 -0.00105 -0.00015 -0.00120 3.11936 D26 1.00675 0.00001 -0.00201 0.00040 -0.00162 1.00513 D27 -1.02850 0.00000 -0.00166 0.00013 -0.00153 -1.03003 D28 -3.13086 0.00000 -0.00331 -0.00000 -0.00331 -3.13417 D29 -0.97416 -0.00005 -0.00331 0.00001 -0.00329 -0.97745 D30 1.08792 -0.00001 -0.00304 -0.00019 -0.00323 1.08468 D31 0.99508 0.00002 -0.00315 -0.00032 -0.00347 0.99160 D32 -3.13141 -0.00003 -0.00316 -0.00030 -0.00346 -3.13486 D33 -1.06933 0.00001 -0.00289 -0.00051 -0.00340 -1.07273 D34 -1.06613 0.00002 -0.00313 -0.00023 -0.00335 -1.06948 D35 1.09057 -0.00003 -0.00313 -0.00021 -0.00334 1.08724 D36 -3.13054 0.00001 -0.00286 -0.00042 -0.00328 -3.13381 D37 -0.95612 -0.00000 -0.00059 0.00125 0.00065 -0.95546 D38 1.14742 -0.00000 -0.00072 0.00119 0.00046 1.14789 D39 -3.04563 -0.00002 -0.00030 0.00034 0.00004 -3.04559 D40 1.16881 0.00001 -0.00007 0.00118 0.00111 1.16991 D41 -3.01084 0.00001 -0.00020 0.00112 0.00092 -3.00992 D42 -0.92071 -0.00001 0.00022 0.00027 0.00049 -0.92022 D43 -3.11455 0.00000 0.00012 0.00094 0.00105 -3.11350 D44 -1.01101 0.00000 -0.00001 0.00087 0.00086 -1.01015 D45 1.07912 -0.00001 0.00041 0.00003 0.00044 1.07955 D46 0.93530 -0.00000 0.00117 -0.00099 0.00018 0.93547 D47 -1.09137 -0.00001 0.00100 -0.00080 0.00020 -1.09117 D48 3.13949 -0.00000 0.00074 -0.00050 0.00024 3.13973 D49 -1.20553 0.00003 0.00101 -0.00039 0.00061 -1.20491 D50 3.05099 0.00002 0.00083 -0.00020 0.00064 3.05163 D51 0.99867 0.00002 0.00058 0.00010 0.00067 0.99935 D52 3.02801 -0.00000 0.00125 -0.00067 0.00059 3.02860 D53 1.00134 -0.00001 0.00108 -0.00047 0.00061 1.00195 D54 -1.05097 -0.00000 0.00083 -0.00018 0.00064 -1.05033 D55 1.00211 -0.00001 0.00031 0.00004 0.00035 1.00246 D56 -3.13577 0.00000 0.00023 0.00017 0.00040 -3.13537 D57 -1.08880 0.00002 -0.00027 0.00099 0.00072 -1.08808 D58 -0.95168 0.00001 -0.00086 0.00046 -0.00041 -0.95209 D59 -3.08303 0.00000 -0.00081 0.00040 -0.00041 -3.08344 D60 1.17186 -0.00000 -0.00080 0.00028 -0.00052 1.17134 D61 1.05112 0.00001 -0.00046 0.00020 -0.00026 1.05086 D62 -1.08023 0.00001 -0.00041 0.00015 -0.00026 -1.08049 D63 -3.10853 0.00000 -0.00039 0.00002 -0.00037 -3.10890 D64 3.12796 0.00001 -0.00023 -0.00022 -0.00045 3.12750 D65 0.99661 0.00000 -0.00018 -0.00027 -0.00045 0.99615 D66 -1.03170 -0.00000 -0.00016 -0.00040 -0.00056 -1.03225 D67 0.98205 -0.00000 0.00086 -0.00094 -0.00008 0.98197 D68 3.07337 -0.00001 0.00091 -0.00108 -0.00017 3.07320 D69 -1.11211 -0.00001 0.00066 -0.00090 -0.00024 -1.11235 D70 -3.11791 0.00001 0.00010 -0.00019 -0.00009 -3.11800 D71 -1.02659 0.00000 0.00014 -0.00032 -0.00018 -1.02677 D72 1.07112 0.00000 -0.00011 -0.00014 -0.00025 1.07087 D73 -1.04431 0.00000 0.00035 -0.00060 -0.00025 -1.04456 D74 1.04701 -0.00000 0.00040 -0.00073 -0.00033 1.04668 D75 -3.13846 -0.00000 0.00015 -0.00055 -0.00040 -3.13887 D76 1.01520 0.00000 -0.00243 -0.00046 -0.00290 1.01230 D77 3.09154 0.00002 -0.00233 -0.00026 -0.00259 3.08895 D78 -1.09761 0.00000 -0.00263 -0.00031 -0.00295 -1.10056 D79 -1.17354 -0.00004 -0.00240 -0.00073 -0.00313 -1.17668 D80 0.90280 -0.00003 -0.00230 -0.00052 -0.00283 0.89997 D81 2.99684 -0.00004 -0.00260 -0.00058 -0.00318 2.99365 D82 3.07531 0.00001 -0.00252 -0.00013 -0.00264 3.07267 D83 -1.13153 0.00003 -0.00242 0.00008 -0.00234 -1.13387 D84 0.96250 0.00001 -0.00272 0.00003 -0.00269 0.95981 D85 -1.01672 0.00000 0.00098 0.00055 0.00153 -1.01519 D86 1.09379 0.00001 0.00126 0.00035 0.00161 1.09540 D87 -3.09448 -0.00001 0.00094 0.00041 0.00135 -3.09313 D88 1.17332 0.00004 0.00098 0.00109 0.00208 1.17539 D89 -2.99936 0.00005 0.00126 0.00089 0.00216 -2.99720 D90 -0.90444 0.00004 0.00095 0.00096 0.00190 -0.90254 D91 -3.07500 -0.00002 0.00080 0.00055 0.00136 -3.07364 D92 -0.96448 -0.00001 0.00108 0.00035 0.00144 -0.96304 D93 1.13043 -0.00003 0.00077 0.00042 0.00118 1.13161 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.014883 0.001800 NO RMS Displacement 0.002333 0.001200 NO Predicted change in Energy=-5.876918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019442 -0.048350 -0.036572 2 6 0 -0.015662 -0.021040 1.502474 3 6 0 1.427645 0.007204 2.038730 4 6 0 2.286475 1.129330 1.445121 5 6 0 2.300183 1.086486 -0.086824 6 6 0 0.866123 1.083110 -0.630162 7 1 0 0.890680 0.992448 -1.720831 8 1 0 0.398957 2.047330 -0.406350 9 1 0 2.760687 0.125093 -0.351189 10 6 0 3.152059 2.203212 -0.693234 11 1 0 4.176303 2.173327 -0.310852 12 1 0 3.198717 2.105382 -1.780985 13 1 0 2.736391 3.183558 -0.455844 14 8 0 1.803166 2.423655 1.841211 15 1 0 1.794601 2.466672 2.803256 16 1 0 3.318219 1.013317 1.805902 17 1 0 1.916150 -0.951241 1.819496 18 1 0 1.435288 0.109542 3.127974 19 1 0 -0.502657 0.914816 1.806777 20 6 0 -0.840359 -1.187742 2.102938 21 6 0 -0.881632 -1.151001 3.638444 22 1 0 -1.301387 -0.204246 3.994359 23 1 0 -1.513911 -1.954838 4.023450 24 1 0 0.104097 -1.271123 4.089682 25 6 0 -2.278308 -1.226004 1.563927 26 1 0 -2.798236 -0.285302 1.773023 27 1 0 -2.318346 -1.397848 0.487947 28 1 0 -2.844993 -2.028166 2.043228 29 1 0 -0.347644 -2.123526 1.804610 30 1 0 0.422988 -1.016110 -0.364988 31 1 0 -0.992435 0.017166 -0.440835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539689 0.000000 3 C 2.508586 1.539969 0.000000 4 C 2.953266 2.574194 1.532686 0.000000 5 C 2.547972 3.019209 2.538534 1.532605 0.000000 6 C 1.532781 2.558286 2.931871 2.515220 1.533544 7 H 2.163110 3.498330 3.923435 3.462692 2.159983 8 H 2.161629 2.844938 3.346451 2.798820 2.154062 9 H 2.764687 3.341487 2.739090 2.111895 1.098285 10 C 3.913314 4.450044 3.906365 2.544606 1.529870 11 H 4.721289 5.067146 4.215181 2.782952 2.179733 12 H 4.217739 5.063103 4.704176 3.491794 2.171565 13 H 4.242974 4.655992 4.245579 2.834774 2.173514 14 O 3.580300 3.065846 2.453419 1.437273 2.398409 15 H 4.188216 3.340330 2.601565 1.968491 3.242389 16 H 3.924765 3.503817 2.154239 1.099145 2.150386 17 H 2.803159 2.167412 1.097870 2.146176 2.816712 18 H 3.470433 2.182787 1.094067 2.143940 3.469494 19 H 2.144345 1.097995 2.145607 2.820650 3.386903 20 C 2.571960 1.549798 2.564344 3.946978 4.453108 21 C 3.941259 2.566921 3.038632 4.477441 5.385900 22 H 4.244679 2.810008 3.364047 4.598891 5.594046 23 H 4.740216 3.512783 4.054808 5.531980 6.378974 24 H 4.304453 2.875882 2.755413 4.185529 5.274876 25 C 3.037782 2.564231 3.934504 5.137991 5.388429 26 H 3.357095 2.808157 4.244317 5.288003 5.597741 27 H 2.749821 2.868312 4.290867 5.339211 5.275707 28 H 4.055889 3.510852 4.732672 6.054707 6.380519 29 H 2.798404 2.149871 2.783249 4.201057 4.570852 30 H 1.098757 2.161016 2.798994 3.369271 2.832340 31 H 1.091611 2.175315 3.464842 3.942713 3.479957 6 7 8 9 10 6 C 0.000000 7 H 1.094707 0.000000 8 H 1.094558 1.755685 0.000000 9 H 2.141260 2.474904 3.045622 0.000000 10 C 2.546391 2.763285 2.772395 2.142136 0.000000 11 H 3.499689 3.765347 3.780653 2.490152 1.093702 12 H 2.794714 2.563060 3.119559 2.481478 1.093138 13 H 2.817830 3.131742 2.599435 3.060352 1.090968 14 O 2.963578 3.945774 2.676743 3.317658 2.879500 15 H 3.816369 4.843323 3.524945 4.045595 3.759992 16 H 3.457174 4.281499 3.805961 2.398505 2.772930 17 H 3.352904 4.166945 4.030843 2.565855 4.218039 18 H 3.923693 4.958531 4.161784 3.723104 4.683202 19 H 2.800099 3.793605 2.644509 3.991228 4.611613 20 C 3.941914 4.729792 4.277630 4.551242 5.937722 21 C 5.125124 6.037988 5.313152 5.550863 6.803296 22 H 5.267028 6.237037 5.227524 5.957575 6.899461 23 H 6.045643 6.889508 6.268934 6.460322 7.829927 24 H 5.329167 6.285263 5.595836 5.359872 6.651117 25 C 4.475878 5.074805 4.665239 5.557392 6.807583 26 H 4.590792 5.239061 4.518061 5.965092 6.905153 27 H 4.188814 4.570565 4.478030 5.368433 6.654934 28 H 5.531676 6.103073 5.756154 6.464782 7.833098 29 H 4.205219 4.865334 4.779310 4.400623 6.099820 30 H 2.161808 2.468067 3.063814 2.601417 4.233156 31 H 2.150888 2.477031 2.461448 3.755743 4.692476 11 12 13 14 15 11 H 0.000000 12 H 1.766800 0.000000 13 H 1.764918 1.769804 0.000000 14 O 3.213382 3.894762 2.593227 0.000000 15 H 3.931441 4.808050 3.467366 0.963044 0.000000 16 H 2.561753 3.751353 3.188098 2.070190 2.329886 17 H 4.405633 4.894015 4.790254 3.376857 3.558749 18 H 4.857766 5.584885 4.897570 2.673239 2.406368 19 H 5.287804 5.290525 4.556103 2.755830 2.945950 20 C 6.503081 6.499512 6.200707 4.483181 4.559408 21 C 7.227088 7.524858 6.974359 4.818335 4.576825 22 H 7.361575 7.677234 6.898201 4.602191 4.258835 23 H 8.258720 8.507979 8.033197 5.910699 5.655517 24 H 6.914608 7.445951 6.887305 4.646917 4.299280 25 C 7.532081 7.230793 6.976454 5.482273 5.635635 26 H 7.683201 7.369517 6.901661 5.340036 5.452421 27 H 7.454651 6.917995 6.886972 5.781182 6.100123 28 H 8.514272 8.260584 8.034879 6.439325 6.504387 29 H 6.588188 6.581552 6.541106 5.030326 5.162986 30 H 4.925729 4.410604 4.795550 4.313257 4.903964 31 H 5.601943 4.870564 4.891871 4.337546 4.928669 16 17 18 19 20 16 H 0.000000 17 H 2.413602 0.000000 18 H 2.471864 1.751744 0.000000 19 H 3.822146 3.054989 2.479851 0.000000 20 C 4.714516 2.781117 2.812866 2.150001 0.000000 21 C 5.067666 3.343062 2.686572 2.786795 1.536500 22 H 5.254767 3.954817 2.887642 2.583754 2.181120 23 H 6.089084 4.198802 3.709625 3.764464 2.174966 24 H 4.556852 2.922260 2.145504 3.218406 2.201386 25 C 6.032763 4.211210 4.245082 2.791957 1.536130 26 H 6.252880 4.761414 4.462568 2.590580 2.180946 27 H 6.270693 4.461326 4.830293 3.222492 2.199269 28 H 6.876928 4.886543 4.905841 3.768765 2.174497 29 H 4.824763 2.549360 3.149084 3.042295 1.098844 30 H 4.148940 2.646830 3.806918 3.049895 2.777797 31 H 4.962044 3.808776 4.317264 2.469296 2.818814 21 22 23 24 25 21 C 0.000000 22 H 1.095086 0.000000 23 H 1.092776 1.763684 0.000000 24 H 1.090737 1.767116 1.757783 0.000000 25 C 2.501989 2.811647 2.676706 3.472367 0.000000 26 H 2.811156 2.679824 3.082411 3.842172 1.094973 27 H 3.471413 3.841069 3.668397 4.342440 1.090351 28 H 2.677484 3.084852 2.387140 3.668545 1.092852 29 H 2.143337 3.064027 2.512347 2.480366 2.142648 30 H 4.212801 4.757783 4.887860 4.473344 3.325924 31 H 4.244692 4.451452 4.908216 4.836079 2.686636 26 27 28 29 30 26 H 0.000000 27 H 1.766203 0.000000 28 H 1.764305 1.758851 0.000000 29 H 3.063571 2.478684 2.510535 0.000000 30 H 3.934648 2.896227 4.183714 2.554878 0.000000 31 H 2.872904 2.150103 3.712941 3.168650 1.754091 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 -0.201420 1.439235 -0.105342 2 6 0 -0.876138 0.070576 0.100009 3 6 0 -0.062474 -1.007985 -0.639018 4 6 0 1.425801 -1.019596 -0.272919 5 6 0 2.073616 0.354132 -0.478063 6 6 0 1.283330 1.431020 0.275274 7 1 0 1.721904 2.413157 0.071699 8 1 0 1.385412 1.259267 1.351441 9 1 0 1.985857 0.564469 -1.552441 10 6 0 3.559480 0.357761 -0.113785 11 1 0 4.108558 -0.400816 -0.678814 12 1 0 4.008606 1.329412 -0.335444 13 1 0 3.701335 0.149939 0.947769 14 8 0 1.624102 -1.394951 1.100230 15 1 0 1.226203 -2.260386 1.242190 16 1 0 1.942037 -1.747317 -0.914825 17 1 0 -0.148123 -0.850084 -1.722092 18 1 0 -0.471017 -2.004064 -0.444330 19 1 0 -0.838619 -0.160311 1.172798 20 6 0 -2.367618 0.069566 -0.321131 21 6 0 -3.040005 -1.294984 -0.104952 22 1 0 -2.970794 -1.601592 0.944055 23 1 0 -4.100926 -1.243624 -0.361794 24 1 0 -2.597936 -2.084107 -0.714515 25 6 0 -3.181797 1.150089 0.406384 26 1 0 -3.123978 1.017195 1.491724 27 1 0 -2.840447 2.159385 0.174726 28 1 0 -4.235726 1.089737 0.123687 29 1 0 -2.403598 0.292736 -1.396472 30 1 0 -0.305663 1.731438 -1.159391 31 1 0 -0.712563 2.206288 0.479445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0778865 0.6403662 0.5450290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.8631255873 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 3.47D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272010/Gau-631137.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000127 -0.000020 0.000032 Ang= 0.02 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) = -468.492084334 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0047 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 -0.000012254 -0.000007562 -0.000001124 2 6 -0.000010126 0.000034477 -0.000029112 3 6 0.000022066 -0.000041718 0.000021369 4 6 0.000006681 0.000069708 -0.000015552 5 6 0.000030097 -0.000006391 0.000035738 6 6 -0.000008666 0.000026791 -0.000030896 7 1 0.000002125 0.000001581 0.000023877 8 1 -0.000001599 -0.000000144 0.000001677 9 1 0.000002811 -0.000004624 0.000002029 10 6 -0.000003388 0.000001746 0.000017457 11 1 -0.000011183 -0.000004190 0.000004146 12 1 -0.000000633 0.000000711 0.000006098 13 1 0.000005818 0.000007074 -0.000002991 14 8 -0.000003250 -0.000048803 -0.000025634 15 1 0.000010602 0.000003805 0.000009476 16 1 -0.000022194 -0.000023113 0.000001270 17 1 -0.000005349 0.000015022 -0.000004038 18 1 -0.000000424 0.000004992 -0.000013329 19 1 0.000004849 -0.000001430 -0.000001055 20 6 -0.000037230 -0.000048242 0.000011115 21 6 -0.000003732 0.000007689 -0.000015518 22 1 0.000002188 -0.000010774 0.000007457 23 1 0.000005417 0.000000542 -0.000002624 24 1 0.000003236 0.000006262 -0.000004128 25 6 0.000017061 0.000017651 0.000014697 26 1 -0.000004658 -0.000009477 -0.000007585 27 1 0.000005035 0.000004952 -0.000010119 28 1 -0.000000639 0.000001812 -0.000005665 29 1 -0.000007050 0.000003143 0.000001908 30 1 0.000004516 0.000005496 -0.000007495 31 1 0.000009871 -0.000006986 0.000018551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069708 RMS 0.000016860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045877 RMS 0.000008435 Search for a local minimum. Step number 7 out of a maximum of 186 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 7 DE= -5.29D-07 DEPred=-5.88D-07 R= 9.01D-01 Trust test= 9.01D-01 RLast= 1.53D-02 DXMaxT set to 6.81D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00148 0.00277 0.00286 0.00303 0.00443 Eigenvalues --- 0.00466 0.00565 0.01536 0.01771 0.01887 Eigenvalues --- 0.03317 0.03350 0.03569 0.03770 0.04333 Eigenvalues --- 0.04463 0.04547 0.04718 0.04754 0.04874 Eigenvalues --- 0.04958 0.05195 0.05248 0.05284 0.05398 Eigenvalues --- 0.05466 0.05496 0.05500 0.05511 0.05743 Eigenvalues --- 0.06244 0.06858 0.08002 0.08248 0.08371 Eigenvalues --- 0.08547 0.09184 0.10203 0.12789 0.14580 Eigenvalues --- 0.15308 0.15563 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16019 0.16041 0.16086 Eigenvalues --- 0.16208 0.17438 0.17788 0.18893 0.20991 Eigenvalues --- 0.22757 0.26778 0.27455 0.27594 0.28227 Eigenvalues --- 0.28415 0.28714 0.28806 0.29198 0.29584 Eigenvalues --- 0.30587 0.31494 0.31787 0.31830 0.31955 Eigenvalues --- 0.31985 0.32041 0.32049 0.32094 0.32103 Eigenvalues --- 0.32124 0.32144 0.32160 0.32166 0.32236 Eigenvalues --- 0.32262 0.32350 0.32682 0.33401 0.34115 Eigenvalues --- 0.42320 0.58931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.04180984D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87626 0.16975 -0.08486 0.02885 0.00974 RFO-DIIS coefs: 0.00026 Iteration 1 RMS(Cart)= 0.00033075 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90959 -0.00001 -0.00003 -0.00001 -0.00004 2.90955 R2 2.89654 0.00002 0.00001 0.00004 0.00005 2.89659 R3 2.07635 0.00000 0.00000 -0.00000 0.00000 2.07635 R4 2.06285 -0.00002 0.00002 -0.00007 -0.00005 2.06280 R5 2.91012 0.00001 -0.00002 0.00006 0.00004 2.91016 R6 2.07491 -0.00000 0.00000 -0.00001 -0.00001 2.07490 R7 2.92869 0.00003 -0.00011 0.00024 0.00012 2.92882 R8 2.89636 -0.00000 0.00003 -0.00002 0.00001 2.89637 R9 2.07467 -0.00002 -0.00001 -0.00004 -0.00005 2.07463 R10 2.06749 -0.00001 0.00004 -0.00008 -0.00004 2.06745 R11 2.89620 -0.00004 0.00006 -0.00022 -0.00016 2.89605 R12 2.71605 -0.00005 -0.00009 -0.00005 -0.00014 2.71591 R13 2.07708 -0.00002 0.00002 -0.00006 -0.00004 2.07704 R14 2.89798 0.00002 0.00002 0.00005 0.00007 2.89805 R15 2.07546 0.00001 -0.00001 0.00002 0.00001 2.07547 R16 2.89104 -0.00001 0.00001 -0.00005 -0.00004 2.89100 R17 2.06870 -0.00002 0.00001 -0.00007 -0.00007 2.06863 R18 2.06841 -0.00000 -0.00000 0.00001 0.00000 2.06842 R19 2.06680 -0.00001 0.00001 -0.00004 -0.00003 2.06677 R20 2.06573 -0.00000 0.00001 -0.00001 -0.00000 2.06573 R21 2.06163 0.00000 -0.00000 0.00001 0.00001 2.06164 R22 1.81989 0.00001 -0.00001 0.00001 0.00000 1.81989 R23 2.90356 -0.00001 0.00001 -0.00004 -0.00003 2.90353 R24 2.90286 -0.00002 0.00002 -0.00010 -0.00008 2.90279 R25 2.07652 -0.00001 0.00000 -0.00002 -0.00002 2.07650 R26 2.06941 -0.00001 0.00000 -0.00002 -0.00002 2.06940 R27 2.06505 -0.00001 -0.00000 -0.00001 -0.00001 2.06504 R28 2.06119 0.00000 0.00003 -0.00003 0.00001 2.06120 R29 2.06920 -0.00001 0.00000 -0.00003 -0.00002 2.06917 R30 2.06046 0.00001 0.00002 0.00000 0.00002 2.06049 R31 2.06519 -0.00000 -0.00000 0.00000 0.00000 2.06519 A1 1.96774 -0.00001 -0.00007 0.00002 -0.00005 1.96769 A2 1.89945 0.00001 0.00004 0.00002 0.00006 1.89951 A3 1.92622 -0.00001 -0.00000 -0.00010 -0.00010 1.92612 A4 1.90873 -0.00000 0.00000 -0.00006 -0.00006 1.90868 A5 1.90108 0.00001 0.00002 0.00010 0.00012 1.90120 A6 1.85732 -0.00000 0.00001 0.00002 0.00002 1.85734 A7 1.90396 0.00000 0.00005 -0.00010 -0.00005 1.90391 A8 1.87786 -0.00000 0.00003 -0.00004 -0.00001 1.87785 A9 1.96716 0.00001 0.00009 0.00000 0.00009 1.96725 A10 1.87921 0.00000 0.00004 -0.00006 -0.00001 1.87920 A11 1.95802 -0.00001 -0.00018 0.00014 -0.00004 1.95798 A12 1.87365 0.00000 -0.00003 0.00004 0.00002 1.87367 A13 1.98639 -0.00000 -0.00003 -0.00002 -0.00005 1.98634 A14 1.90867 0.00000 -0.00004 0.00007 0.00003 1.90870 A15 1.93366 0.00000 0.00000 0.00001 0.00001 1.93367 A16 1.88860 -0.00000 -0.00001 0.00002 0.00001 1.88862 A17 1.88935 -0.00000 0.00008 -0.00016 -0.00009 1.88927 A18 1.85184 0.00000 0.00000 0.00009 0.00009 1.85194 A19 1.95161 0.00001 -0.00001 -0.00000 -0.00002 1.95160 A20 1.94352 0.00001 -0.00001 0.00004 0.00003 1.94355 A21 1.89819 -0.00001 -0.00005 -0.00011 -0.00016 1.89803 A22 1.87932 -0.00001 0.00007 -0.00010 -0.00003 1.87929 A23 1.89310 0.00000 0.00002 -0.00000 0.00002 1.89312 A24 1.89678 0.00001 -0.00002 0.00018 0.00017 1.89695 A25 1.92394 0.00000 0.00005 -0.00007 -0.00002 1.92392 A26 1.84297 0.00000 0.00001 0.00001 0.00002 1.84299 A27 1.96144 -0.00001 0.00003 -0.00010 -0.00006 1.96138 A28 1.88061 -0.00000 -0.00005 0.00009 0.00004 1.88065 A29 1.96262 0.00000 0.00000 -0.00001 -0.00001 1.96261 A30 1.88607 0.00000 -0.00005 0.00008 0.00003 1.88610 A31 1.96164 -0.00001 0.00001 -0.00010 -0.00009 1.96154 A32 1.91462 0.00000 -0.00001 0.00000 -0.00001 1.91461 A33 1.91275 0.00000 -0.00001 0.00003 0.00001 1.91276 A34 1.90943 0.00000 0.00004 -0.00004 0.00000 1.90943 A35 1.90153 0.00000 -0.00002 0.00008 0.00006 1.90159 A36 1.86111 -0.00000 0.00000 0.00003 0.00003 1.86114 A37 1.94221 -0.00001 0.00001 -0.00008 -0.00007 1.94214 A38 1.93143 -0.00000 0.00002 -0.00005 -0.00003 1.93140 A39 1.93641 0.00002 -0.00000 0.00013 0.00012 1.93654 A40 1.88124 0.00001 -0.00001 0.00001 0.00000 1.88124 A41 1.88104 -0.00000 -0.00000 0.00001 0.00001 1.88105 A42 1.88936 -0.00000 -0.00002 -0.00002 -0.00003 1.88933 A43 1.89496 0.00000 0.00005 -0.00002 0.00003 1.89499 A44 1.96437 -0.00002 -0.00022 0.00014 -0.00008 1.96429 A45 1.96159 -0.00001 0.00003 -0.00002 0.00000 1.96159 A46 1.87266 0.00001 -0.00004 0.00006 0.00002 1.87269 A47 1.90298 0.00002 0.00015 -0.00005 0.00010 1.90308 A48 1.87940 -0.00000 0.00004 -0.00007 -0.00003 1.87937 A49 1.87891 -0.00000 0.00005 -0.00006 -0.00001 1.87890 A50 1.93453 0.00002 -0.00001 0.00011 0.00010 1.93464 A51 1.92841 0.00000 0.00003 0.00002 0.00005 1.92847 A52 1.96766 -0.00001 -0.00000 -0.00007 -0.00007 1.96759 A53 1.87514 -0.00001 0.00002 -0.00002 -0.00000 1.87514 A54 1.88300 -0.00001 -0.00003 -0.00003 -0.00006 1.88294 A55 1.87144 0.00000 -0.00001 -0.00002 -0.00003 1.87141 A56 1.93486 0.00002 0.00006 0.00005 0.00011 1.93497 A57 1.96553 -0.00001 -0.00001 -0.00008 -0.00009 1.96544 A58 1.92814 0.00000 -0.00001 0.00004 0.00003 1.92817 A59 1.88221 -0.00000 -0.00002 -0.00001 -0.00003 1.88219 A60 1.87614 -0.00001 -0.00001 0.00000 -0.00000 1.87614 A61 1.87347 0.00000 -0.00001 -0.00001 -0.00002 1.87345 D1 -0.92743 -0.00000 -0.00012 -0.00004 -0.00016 -0.92759 D2 1.10645 -0.00000 -0.00003 -0.00018 -0.00021 1.10624 D3 -3.11451 0.00000 0.00001 -0.00015 -0.00014 -3.11465 D4 1.19347 -0.00001 -0.00014 -0.00009 -0.00023 1.19324 D5 -3.05584 -0.00000 -0.00004 -0.00023 -0.00027 -3.05611 D6 -0.99361 0.00000 -0.00001 -0.00020 -0.00020 -0.99381 D7 -3.05765 -0.00001 -0.00010 -0.00011 -0.00021 -3.05786 D8 -1.02377 -0.00001 -0.00001 -0.00025 -0.00026 -1.02403 D9 1.03846 -0.00000 0.00003 -0.00022 -0.00019 1.03826 D10 0.97266 0.00000 0.00002 0.00013 0.00016 0.97282 D11 3.10107 0.00000 0.00007 0.00002 0.00009 3.10116 D12 -1.14435 0.00000 0.00005 0.00008 0.00013 -1.14423 D13 -1.14296 -0.00000 0.00002 0.00014 0.00015 -1.14281 D14 0.98544 -0.00000 0.00006 0.00002 0.00008 0.98553 D15 3.02320 -0.00000 0.00005 0.00008 0.00012 3.02333 D16 3.11699 -0.00000 -0.00001 0.00010 0.00009 3.11708 D17 -1.03779 -0.00001 0.00003 -0.00002 0.00002 -1.03777 D18 0.99997 -0.00000 0.00002 0.00004 0.00006 1.00003 D19 0.92697 -0.00000 0.00010 0.00001 0.00011 0.92708 D20 -1.18725 0.00000 0.00015 -0.00006 0.00010 -1.18715 D21 3.06078 -0.00001 0.00017 -0.00020 -0.00003 3.06074 D22 -1.10604 -0.00000 0.00001 0.00014 0.00015 -1.10589 D23 3.06292 0.00000 0.00007 0.00007 0.00014 3.06306 D24 1.02776 -0.00000 0.00009 -0.00008 0.00001 1.02777 D25 3.11936 0.00000 0.00012 0.00004 0.00016 3.11952 D26 1.00513 0.00001 0.00018 -0.00002 0.00015 1.00529 D27 -1.03003 -0.00000 0.00019 -0.00017 0.00002 -1.03001 D28 -3.13417 -0.00001 0.00021 -0.00001 0.00020 -3.13397 D29 -0.97745 0.00000 0.00026 0.00000 0.00026 -0.97719 D30 1.08468 -0.00000 0.00031 -0.00004 0.00027 1.08495 D31 0.99160 -0.00001 0.00021 0.00001 0.00022 0.99183 D32 -3.13486 0.00000 0.00027 0.00002 0.00029 -3.13457 D33 -1.07273 0.00000 0.00031 -0.00002 0.00029 -1.07244 D34 -1.06948 -0.00001 0.00028 -0.00003 0.00025 -1.06923 D35 1.08724 0.00001 0.00033 -0.00001 0.00032 1.08756 D36 -3.13381 0.00000 0.00038 -0.00006 0.00032 -3.13349 D37 -0.95546 -0.00000 0.00007 -0.00016 -0.00010 -0.95556 D38 1.14789 -0.00001 0.00014 -0.00026 -0.00012 1.14776 D39 -3.04559 0.00000 0.00008 -0.00009 -0.00000 -3.04560 D40 1.16991 0.00000 -0.00001 -0.00007 -0.00008 1.16984 D41 -3.00992 -0.00000 0.00007 -0.00017 -0.00011 -3.01003 D42 -0.92022 0.00000 0.00001 0.00001 0.00001 -0.92020 D43 -3.11350 0.00000 0.00003 -0.00004 -0.00001 -3.11351 D44 -1.01015 -0.00000 0.00010 -0.00014 -0.00003 -1.01019 D45 1.07955 0.00000 0.00005 0.00004 0.00009 1.07964 D46 0.93547 0.00001 -0.00010 0.00022 0.00012 0.93560 D47 -1.09117 0.00000 -0.00007 0.00014 0.00007 -1.09110 D48 3.13973 0.00000 -0.00003 0.00008 0.00005 3.13978 D49 -1.20491 0.00000 -0.00013 0.00024 0.00011 -1.20480 D50 3.05163 0.00000 -0.00010 0.00016 0.00006 3.05169 D51 0.99935 0.00000 -0.00006 0.00011 0.00004 0.99939 D52 3.02860 -0.00001 -0.00016 0.00008 -0.00008 3.02852 D53 1.00195 -0.00001 -0.00013 -0.00000 -0.00013 1.00182 D54 -1.05033 -0.00001 -0.00009 -0.00006 -0.00015 -1.05048 D55 1.00246 0.00000 -0.00008 0.00046 0.00038 1.00284 D56 -3.13537 0.00001 -0.00006 0.00042 0.00036 -3.13500 D57 -1.08808 0.00001 -0.00000 0.00046 0.00046 -1.08762 D58 -0.95209 -0.00001 0.00004 -0.00018 -0.00014 -0.95222 D59 -3.08344 -0.00000 0.00003 -0.00009 -0.00007 -3.08350 D60 1.17134 -0.00001 0.00001 -0.00015 -0.00014 1.17120 D61 1.05086 -0.00000 0.00005 -0.00015 -0.00010 1.05076 D62 -1.08049 0.00000 0.00003 -0.00006 -0.00003 -1.08052 D63 -3.10890 -0.00000 0.00002 -0.00012 -0.00010 -3.10900 D64 3.12750 0.00000 -0.00004 0.00001 -0.00004 3.12747 D65 0.99615 0.00000 -0.00006 0.00009 0.00004 0.99619 D66 -1.03225 0.00000 -0.00007 0.00003 -0.00004 -1.03229 D67 0.98197 0.00000 -0.00007 -0.00015 -0.00023 0.98174 D68 3.07320 -0.00000 -0.00006 -0.00022 -0.00029 3.07291 D69 -1.11235 -0.00000 -0.00007 -0.00020 -0.00027 -1.11262 D70 -3.11800 -0.00000 0.00002 -0.00032 -0.00030 -3.11831 D71 -1.02677 -0.00000 0.00003 -0.00040 -0.00037 -1.02713 D72 1.07087 -0.00000 0.00002 -0.00037 -0.00035 1.07052 D73 -1.04456 0.00000 -0.00007 -0.00016 -0.00024 -1.04479 D74 1.04668 -0.00000 -0.00006 -0.00024 -0.00030 1.04638 D75 -3.13887 0.00000 -0.00007 -0.00021 -0.00028 -3.13915 D76 1.01230 0.00000 0.00097 0.00002 0.00099 1.01329 D77 3.08895 0.00001 0.00101 0.00008 0.00109 3.09003 D78 -1.10056 0.00000 0.00102 0.00002 0.00104 -1.09951 D79 -1.17668 0.00000 0.00099 -0.00001 0.00097 -1.17570 D80 0.89997 0.00001 0.00102 0.00005 0.00107 0.90104 D81 2.99365 0.00001 0.00103 -0.00000 0.00103 2.99468 D82 3.07267 -0.00000 0.00083 0.00012 0.00095 3.07362 D83 -1.13387 0.00000 0.00086 0.00019 0.00105 -1.13282 D84 0.95981 0.00000 0.00087 0.00013 0.00100 0.96082 D85 -1.01519 0.00001 -0.00007 -0.00007 -0.00014 -1.01534 D86 1.09540 0.00000 -0.00006 -0.00010 -0.00016 1.09524 D87 -3.09313 0.00000 -0.00009 -0.00014 -0.00023 -3.09336 D88 1.17539 -0.00001 -0.00022 0.00005 -0.00017 1.17522 D89 -2.99720 -0.00001 -0.00021 0.00002 -0.00019 -2.99739 D90 -0.90254 -0.00001 -0.00024 -0.00002 -0.00026 -0.90280 D91 -3.07364 0.00000 -0.00006 -0.00010 -0.00016 -3.07380 D92 -0.96304 0.00000 -0.00005 -0.00013 -0.00018 -0.96322 D93 1.13161 -0.00000 -0.00008 -0.00016 -0.00024 1.13137 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002697 0.001800 NO RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-5.198875D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019392 -0.048304 -0.036594 2 6 0 -0.015663 -0.021066 1.502432 3 6 0 1.427709 0.007009 2.038585 4 6 0 2.286508 1.129196 1.445032 5 6 0 2.300142 1.086462 -0.086833 6 6 0 0.866012 1.083285 -0.630096 7 1 0 0.890490 0.992768 -1.720745 8 1 0 0.398860 2.047468 -0.406090 9 1 0 2.760577 0.125058 -0.351313 10 6 0 3.152046 2.203212 -0.693107 11 1 0 4.176199 2.173316 -0.310528 12 1 0 3.198912 2.105314 -1.780841 13 1 0 2.736365 3.183602 -0.455892 14 8 0 1.803235 2.423435 1.841174 15 1 0 1.795006 2.466554 2.803218 16 1 0 3.318217 1.012965 1.805774 17 1 0 1.916152 -0.951404 1.819196 18 1 0 1.435454 0.109327 3.127809 19 1 0 -0.502513 0.914845 1.806788 20 6 0 -0.840438 -1.187736 2.103019 21 6 0 -0.881746 -1.150692 3.638501 22 1 0 -1.302416 -0.204313 3.994306 23 1 0 -1.513141 -1.955102 4.023744 24 1 0 0.104142 -1.269696 4.089697 25 6 0 -2.278284 -1.226121 1.563860 26 1 0 -2.798397 -0.285503 1.772808 27 1 0 -2.318088 -1.397993 0.487863 28 1 0 -2.844969 -2.028354 2.043044 29 1 0 -0.347686 -2.123562 1.804920 30 1 0 0.423042 -1.015980 -0.365132 31 1 0 -0.992521 0.017117 -0.440713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.508543 1.539991 0.000000 4 C 2.953224 2.574177 1.532692 0.000000 5 C 2.547948 3.019162 2.538456 1.532521 0.000000 6 C 1.532809 2.558245 2.931848 2.515168 1.533582 7 H 2.163102 3.498263 3.923377 3.462603 2.159992 8 H 2.161662 2.844841 3.346408 2.798766 2.154143 9 H 2.764634 3.341442 2.738994 2.111845 1.098293 10 C 3.913292 4.449965 3.906250 2.544465 1.529849 11 H 4.721195 5.066937 4.214904 2.782644 2.179652 12 H 4.217798 5.063089 4.704047 3.491639 2.171522 13 H 4.242991 4.656027 4.245673 2.834866 2.173589 14 O 3.580168 3.065734 2.453387 1.437197 2.398254 15 H 4.188298 3.340482 2.601717 1.968443 3.242254 16 H 3.924648 3.503712 2.154106 1.099122 2.150312 17 H 2.803078 2.167436 1.097844 2.146173 2.816610 18 H 3.470378 2.182795 1.094046 2.143867 3.469352 19 H 2.144317 1.097991 2.145613 2.820540 3.386758 20 C 2.572072 1.549863 2.564383 3.947013 4.453164 21 C 3.941272 2.566893 3.038681 4.477391 5.385850 22 H 4.244957 2.810470 3.364979 4.599719 5.594659 23 H 4.740346 3.512826 4.054545 5.531725 6.378800 24 H 4.304097 2.875303 2.754789 4.184693 5.274210 25 C 3.037765 2.564251 3.934509 5.137992 5.388396 26 H 3.357101 2.808315 4.244546 5.288200 5.597825 27 H 2.749641 2.868177 4.290661 5.339022 5.275494 28 H 4.055867 3.510903 4.732706 6.054733 6.380488 29 H 2.798681 2.149937 2.783157 4.201063 4.570993 30 H 1.098758 2.161045 2.798878 3.369121 2.832175 31 H 1.091585 2.175206 3.464756 3.942687 3.479994 6 7 8 9 10 6 C 0.000000 7 H 1.094672 0.000000 8 H 1.094558 1.755679 0.000000 9 H 2.141331 2.474973 3.045713 0.000000 10 C 2.546401 2.763304 2.772484 2.142147 0.000000 11 H 3.499662 3.765407 3.780643 2.490183 1.093686 12 H 2.794849 2.563236 3.119868 2.481351 1.093136 13 H 2.817782 3.131591 2.599464 3.060426 1.090975 14 O 2.963370 3.945526 2.676531 3.317535 2.879300 15 H 3.816294 4.843184 3.524842 4.045490 3.759680 16 H 3.457126 4.281426 3.805941 2.398409 2.772852 17 H 3.352877 4.166890 4.030795 2.565723 4.217903 18 H 3.923609 4.958420 4.161654 3.722967 4.682995 19 H 2.799935 3.793418 2.644265 3.991105 4.611417 20 C 3.942008 4.729892 4.277620 4.551317 5.937742 21 C 5.125059 6.037943 5.312899 5.550916 6.803159 22 H 5.267359 6.237278 5.227651 5.958254 6.900017 23 H 6.045692 6.889596 6.268951 6.460098 7.829702 24 H 5.328546 6.284769 5.594867 5.359529 6.650265 25 C 4.475868 5.074764 4.665210 5.557310 6.807548 26 H 4.590797 5.238967 4.518053 5.965119 6.905230 27 H 4.188683 4.570411 4.477964 5.368123 6.654753 28 H 5.531669 6.103027 5.756128 6.464695 7.833062 29 H 4.205501 4.865687 4.779476 4.400788 6.099937 30 H 2.161792 2.468048 3.063817 2.601198 4.232993 31 H 2.150982 2.477116 2.461598 3.755714 4.692563 11 12 13 14 15 11 H 0.000000 12 H 1.766787 0.000000 13 H 1.764916 1.769786 0.000000 14 O 3.212995 3.894625 2.593278 0.000000 15 H 3.930837 4.807810 3.467291 0.963045 0.000000 16 H 2.561500 3.751169 3.188314 2.070229 2.329804 17 H 4.405385 4.893799 4.790307 3.376799 3.558849 18 H 4.857355 5.584675 4.897596 2.673162 2.406482 19 H 5.287449 5.290448 4.556019 2.755631 2.946059 20 C 6.502963 6.499607 6.200818 4.483094 4.559570 21 C 7.226802 7.524799 6.974301 4.818080 4.576807 22 H 7.362060 7.677802 6.898838 4.602836 4.259840 23 H 8.258229 8.507857 8.033163 5.910461 5.655489 24 H 6.913607 7.445234 6.886424 4.645642 4.298094 25 C 7.531922 7.230848 6.976515 5.482241 5.635916 26 H 7.683168 7.369677 6.901839 5.340228 5.452972 27 H 7.454357 6.917909 6.886885 5.781009 6.100257 28 H 8.514114 8.260618 8.034952 6.439331 6.504724 29 H 6.588157 6.581750 6.541302 5.030205 5.163031 30 H 4.925523 4.410460 4.795434 4.313038 4.903954 31 H 5.601947 4.870792 4.891978 4.337468 4.928806 16 17 18 19 20 16 H 0.000000 17 H 2.413444 0.000000 18 H 2.471667 1.751767 0.000000 19 H 3.821990 3.054992 2.479853 0.000000 20 C 4.714431 2.781222 2.812873 2.150068 0.000000 21 C 5.067543 3.343324 2.686609 2.786652 1.536484 22 H 5.255634 3.955809 2.888792 2.584103 2.181172 23 H 6.088583 4.198511 3.709283 3.764685 2.174986 24 H 4.555999 2.922304 2.144603 3.217440 2.201326 25 C 6.032650 4.211171 4.245140 2.792152 1.536088 26 H 6.253005 4.761569 4.462893 2.590960 2.180978 27 H 6.270371 4.461018 4.830156 3.222592 2.199179 28 H 6.876830 4.886533 4.905957 3.768997 2.174484 29 H 4.824588 2.549337 3.148876 3.042350 1.098835 30 H 4.148674 2.646666 3.806827 3.049914 2.778066 31 H 4.961943 3.808622 4.317165 2.469268 2.818754 21 22 23 24 25 21 C 0.000000 22 H 1.095077 0.000000 23 H 1.092771 1.763671 0.000000 24 H 1.090740 1.767072 1.757765 0.000000 25 C 2.502028 2.811313 2.677291 3.472421 0.000000 26 H 2.811212 2.679478 3.083205 3.842049 1.094960 27 H 3.471420 3.840782 3.668892 4.342449 1.090364 28 H 2.677689 3.084480 2.387949 3.669006 1.092853 29 H 2.143296 3.064056 2.511941 2.480613 2.142597 30 H 4.213039 4.758225 4.888046 4.473429 3.326009 31 H 4.244530 4.451343 4.908367 4.835615 2.686474 26 27 28 29 30 26 H 0.000000 27 H 1.766186 0.000000 28 H 1.764292 1.758849 0.000000 29 H 3.063572 2.478624 2.510417 0.000000 30 H 3.934724 2.896089 4.183792 2.555364 0.000000 31 H 2.872707 2.149865 3.712758 3.168783 1.754087 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 -0.201422 1.439248 -0.105341 2 6 0 -0.876124 0.070601 0.099971 3 6 0 -0.062435 -1.007890 -0.639178 4 6 0 1.425821 -1.019515 -0.272976 5 6 0 2.073597 0.354152 -0.478030 6 6 0 1.283311 1.430993 0.275453 7 1 0 1.721893 2.413115 0.072008 8 1 0 1.385280 1.259116 1.351612 9 1 0 1.985851 0.564571 -1.552400 10 6 0 3.559428 0.357677 -0.113706 11 1 0 4.108370 -0.401058 -0.678625 12 1 0 4.008650 1.329233 -0.335571 13 1 0 3.701355 0.150058 0.947886 14 8 0 1.624056 -1.394852 1.100109 15 1 0 1.226460 -2.260439 1.241993 16 1 0 1.941948 -1.747173 -0.915000 17 1 0 -0.148024 -0.849881 -1.722215 18 1 0 -0.470901 -2.003985 -0.444530 19 1 0 -0.838512 -0.160353 1.172738 20 6 0 -2.367688 0.069471 -0.321114 21 6 0 -3.039909 -1.295093 -0.104621 22 1 0 -2.971526 -1.601114 0.944601 23 1 0 -4.100614 -1.244235 -0.362431 24 1 0 -2.597071 -2.084454 -0.713322 25 6 0 -3.181823 1.150128 0.406162 26 1 0 -3.124138 1.017508 1.491529 27 1 0 -2.840321 2.159343 0.174306 28 1 0 -4.235734 1.089868 0.123375 29 1 0 -2.403744 0.292379 -1.396498 30 1 0 -0.305474 1.731455 -1.159408 31 1 0 -0.712725 2.206224 0.479360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0779681 0.6403796 0.5450394 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.8704867755 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 3.47D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272010/Gau-631137.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000012 0.000004 -0.000005 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) = -468.492084385 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0047 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 -0.000003284 -0.000002413 0.000001631 2 6 0.000002200 0.000008511 -0.000006473 3 6 -0.000003115 -0.000011838 0.000014962 4 6 -0.000002883 0.000019665 -0.000003324 5 6 0.000010033 0.000007071 0.000006910 6 6 -0.000006318 0.000003601 -0.000008280 7 1 0.000002900 0.000001762 0.000003199 8 1 0.000004470 -0.000001398 0.000002491 9 1 -0.000001905 0.000002277 -0.000002527 10 6 0.000001352 0.000002352 -0.000003190 11 1 0.000000759 0.000000114 0.000004346 12 1 0.000001850 0.000002802 0.000002590 13 1 0.000002861 -0.000002608 0.000002993 14 8 -0.000003615 -0.000020469 -0.000001154 15 1 0.000008609 0.000005086 0.000008745 16 1 -0.000003106 -0.000004717 0.000005576 17 1 -0.000000960 0.000002610 -0.000003070 18 1 0.000001017 -0.000001695 -0.000002429 19 1 0.000001473 -0.000002490 -0.000000072 20 6 -0.000014054 -0.000010904 0.000007011 21 6 0.000005170 -0.000002338 -0.000005948 22 1 -0.000000711 -0.000002968 -0.000000422 23 1 -0.000003351 -0.000001785 -0.000005514 24 1 -0.000003215 -0.000000956 -0.000001756 25 6 0.000005964 0.000001236 -0.000003218 26 1 -0.000001836 -0.000000750 -0.000002452 27 1 -0.000000099 0.000003196 -0.000002317 28 1 -0.000000642 0.000001657 -0.000001798 29 1 -0.000000892 0.000001788 -0.000002557 30 1 0.000000186 0.000003228 -0.000003594 31 1 0.000001143 0.000000371 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020469 RMS 0.000005395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011868 RMS 0.000002206 Search for a local minimum. Step number 8 out of a maximum of 186 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 7 8 DE= -5.11D-08 DEPred=-5.20D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 3.58D-03 DXMaxT set to 6.81D-01 ITU= 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00154 0.00274 0.00291 0.00302 0.00444 Eigenvalues --- 0.00462 0.00565 0.01301 0.01784 0.01897 Eigenvalues --- 0.03316 0.03351 0.03629 0.03802 0.04311 Eigenvalues --- 0.04436 0.04543 0.04697 0.04767 0.04910 Eigenvalues --- 0.04997 0.05200 0.05258 0.05280 0.05439 Eigenvalues --- 0.05470 0.05494 0.05499 0.05550 0.05744 Eigenvalues --- 0.06269 0.06783 0.08012 0.08268 0.08408 Eigenvalues --- 0.08530 0.09140 0.10178 0.12771 0.14608 Eigenvalues --- 0.15425 0.15502 0.15819 0.15957 0.16000 Eigenvalues --- 0.16000 0.16006 0.16013 0.16027 0.16113 Eigenvalues --- 0.16390 0.17472 0.17796 0.18837 0.20716 Eigenvalues --- 0.22955 0.26816 0.27235 0.27725 0.28123 Eigenvalues --- 0.28428 0.28788 0.28926 0.29523 0.30066 Eigenvalues --- 0.30550 0.31395 0.31777 0.31828 0.31930 Eigenvalues --- 0.31965 0.32043 0.32062 0.32097 0.32108 Eigenvalues --- 0.32126 0.32149 0.32158 0.32172 0.32216 Eigenvalues --- 0.32347 0.32507 0.33067 0.33519 0.33964 Eigenvalues --- 0.41624 0.58939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-5.25007736D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24552 -0.14798 -0.12058 0.01810 0.00191 RFO-DIIS coefs: 0.00555 -0.00253 Iteration 1 RMS(Cart)= 0.00008494 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00000 -0.00000 0.00000 2.90955 R2 2.89659 0.00000 0.00001 0.00001 0.00002 2.89661 R3 2.07635 -0.00000 -0.00001 0.00001 -0.00000 2.07635 R4 2.06280 -0.00000 -0.00005 0.00004 -0.00001 2.06279 R5 2.91016 0.00000 0.00004 -0.00002 0.00002 2.91018 R6 2.07490 -0.00000 -0.00002 0.00001 -0.00001 2.07489 R7 2.92882 0.00001 0.00010 -0.00006 0.00005 2.92887 R8 2.89637 0.00001 -0.00002 0.00006 0.00004 2.89641 R9 2.07463 -0.00000 -0.00005 0.00003 -0.00002 2.07461 R10 2.06745 -0.00000 -0.00004 0.00003 -0.00001 2.06744 R11 2.89605 0.00001 -0.00003 0.00002 -0.00001 2.89604 R12 2.71591 -0.00001 -0.00004 -0.00001 -0.00005 2.71586 R13 2.07704 -0.00000 -0.00004 0.00003 -0.00001 2.07703 R14 2.89805 0.00000 0.00002 0.00001 0.00003 2.89808 R15 2.07547 -0.00000 -0.00001 0.00001 -0.00000 2.07547 R16 2.89100 0.00000 -0.00002 0.00003 0.00000 2.89100 R17 2.06863 -0.00000 -0.00004 0.00002 -0.00002 2.06862 R18 2.06842 -0.00000 -0.00002 0.00001 -0.00001 2.06840 R19 2.06677 0.00000 -0.00003 0.00003 -0.00000 2.06676 R20 2.06573 0.00000 -0.00002 0.00002 0.00000 2.06573 R21 2.06164 -0.00000 -0.00002 0.00001 -0.00001 2.06163 R22 1.81989 0.00001 0.00001 -0.00001 0.00001 1.81990 R23 2.90353 -0.00001 -0.00001 -0.00002 -0.00003 2.90350 R24 2.90279 -0.00001 -0.00005 0.00002 -0.00003 2.90275 R25 2.07650 -0.00000 -0.00002 0.00002 -0.00001 2.07649 R26 2.06940 -0.00000 -0.00002 0.00002 -0.00000 2.06939 R27 2.06504 -0.00000 -0.00002 0.00002 -0.00000 2.06504 R28 2.06120 -0.00000 -0.00003 0.00003 -0.00000 2.06120 R29 2.06917 -0.00000 -0.00003 0.00002 -0.00001 2.06917 R30 2.06049 -0.00000 -0.00002 0.00002 0.00000 2.06049 R31 2.06519 -0.00000 -0.00001 0.00001 0.00000 2.06519 A1 1.96769 0.00000 0.00001 -0.00002 -0.00001 1.96768 A2 1.89951 0.00000 0.00002 0.00001 0.00002 1.89954 A3 1.92612 -0.00000 -0.00004 0.00003 -0.00001 1.92611 A4 1.90868 -0.00000 -0.00001 -0.00001 -0.00003 1.90865 A5 1.90120 0.00000 0.00003 0.00000 0.00003 1.90123 A6 1.85734 -0.00000 -0.00000 -0.00000 -0.00000 1.85734 A7 1.90391 0.00000 -0.00003 0.00003 0.00000 1.90392 A8 1.87785 0.00000 -0.00002 0.00002 0.00000 1.87785 A9 1.96725 -0.00000 0.00003 -0.00003 0.00001 1.96725 A10 1.87920 -0.00000 -0.00003 0.00002 -0.00001 1.87919 A11 1.95798 0.00000 0.00004 -0.00003 0.00001 1.95799 A12 1.87367 0.00000 -0.00000 -0.00000 -0.00001 1.87366 A13 1.98634 -0.00000 0.00001 -0.00004 -0.00003 1.98631 A14 1.90870 0.00000 0.00003 -0.00003 -0.00000 1.90869 A15 1.93367 0.00000 0.00001 0.00002 0.00003 1.93370 A16 1.88862 -0.00000 -0.00005 0.00003 -0.00002 1.88860 A17 1.88927 -0.00000 -0.00003 0.00002 -0.00001 1.88925 A18 1.85194 0.00000 0.00003 0.00001 0.00003 1.85197 A19 1.95160 0.00000 0.00003 -0.00001 0.00002 1.95161 A20 1.94355 -0.00000 -0.00005 0.00006 0.00001 1.94357 A21 1.89803 -0.00000 -0.00006 -0.00002 -0.00007 1.89796 A22 1.87929 0.00000 -0.00001 0.00004 0.00004 1.87932 A23 1.89312 0.00000 0.00005 -0.00006 -0.00000 1.89311 A24 1.89695 -0.00000 0.00004 -0.00003 0.00001 1.89696 A25 1.92392 -0.00000 0.00002 -0.00000 0.00002 1.92394 A26 1.84299 0.00000 -0.00002 0.00003 0.00001 1.84300 A27 1.96138 0.00000 0.00000 0.00003 0.00003 1.96141 A28 1.88065 -0.00000 0.00000 -0.00006 -0.00005 1.88060 A29 1.96261 0.00000 -0.00001 0.00002 0.00001 1.96263 A30 1.88610 -0.00000 0.00000 -0.00003 -0.00003 1.88607 A31 1.96154 0.00000 -0.00005 0.00003 -0.00002 1.96152 A32 1.91461 -0.00000 0.00000 -0.00000 0.00000 1.91462 A33 1.91276 0.00000 0.00001 0.00000 0.00001 1.91277 A34 1.90943 -0.00000 0.00002 -0.00003 -0.00001 1.90942 A35 1.90159 -0.00000 0.00002 -0.00002 -0.00001 1.90159 A36 1.86114 0.00000 0.00000 0.00002 0.00002 1.86117 A37 1.94214 -0.00000 -0.00004 0.00002 -0.00002 1.94212 A38 1.93140 0.00000 -0.00000 0.00001 0.00001 1.93141 A39 1.93654 -0.00000 0.00004 -0.00003 0.00002 1.93655 A40 1.88124 0.00000 0.00000 0.00000 0.00000 1.88125 A41 1.88105 0.00000 0.00001 -0.00001 -0.00000 1.88104 A42 1.88933 -0.00000 -0.00000 -0.00000 -0.00001 1.88932 A43 1.89499 0.00001 -0.00000 0.00005 0.00005 1.89503 A44 1.96429 0.00000 0.00005 -0.00005 -0.00000 1.96428 A45 1.96159 -0.00000 0.00002 -0.00003 -0.00001 1.96158 A46 1.87269 0.00000 0.00002 -0.00002 -0.00000 1.87268 A47 1.90308 0.00000 -0.00004 0.00006 0.00002 1.90310 A48 1.87937 -0.00000 -0.00003 0.00002 -0.00001 1.87936 A49 1.87890 0.00000 -0.00003 0.00003 0.00000 1.87890 A50 1.93464 0.00000 0.00004 -0.00001 0.00002 1.93466 A51 1.92847 -0.00000 0.00003 -0.00005 -0.00002 1.92845 A52 1.96759 0.00000 -0.00004 0.00004 0.00000 1.96759 A53 1.87514 0.00000 -0.00001 0.00000 -0.00001 1.87513 A54 1.88294 -0.00000 -0.00002 0.00000 -0.00001 1.88293 A55 1.87141 0.00000 -0.00001 0.00002 0.00001 1.87142 A56 1.93497 0.00000 0.00002 0.00001 0.00003 1.93500 A57 1.96544 -0.00000 -0.00004 0.00003 -0.00001 1.96543 A58 1.92817 -0.00000 0.00002 -0.00002 -0.00000 1.92817 A59 1.88219 -0.00000 -0.00001 -0.00000 -0.00001 1.88218 A60 1.87614 -0.00000 -0.00000 -0.00001 -0.00001 1.87613 A61 1.87345 0.00000 0.00000 -0.00000 0.00000 1.87345 D1 -0.92759 -0.00000 -0.00005 -0.00001 -0.00007 -0.92766 D2 1.10624 0.00000 -0.00011 0.00003 -0.00008 1.10616 D3 -3.11465 -0.00000 -0.00011 0.00003 -0.00008 -3.11473 D4 1.19324 -0.00000 -0.00005 -0.00004 -0.00009 1.19315 D5 -3.05611 -0.00000 -0.00011 0.00000 -0.00010 -3.05621 D6 -0.99381 -0.00000 -0.00010 -0.00000 -0.00010 -0.99392 D7 -3.05786 -0.00000 -0.00006 -0.00002 -0.00009 -3.05795 D8 -1.02403 -0.00000 -0.00012 0.00002 -0.00010 -1.02413 D9 1.03826 -0.00000 -0.00012 0.00002 -0.00010 1.03816 D10 0.97282 -0.00000 0.00006 -0.00004 0.00002 0.97285 D11 3.10116 -0.00000 0.00005 -0.00005 -0.00000 3.10116 D12 -1.14423 0.00000 0.00006 -0.00003 0.00004 -1.14419 D13 -1.14281 -0.00000 0.00004 -0.00002 0.00002 -1.14279 D14 0.98553 -0.00000 0.00003 -0.00004 -0.00001 0.98552 D15 3.02333 -0.00000 0.00004 -0.00001 0.00003 3.02336 D16 3.11708 -0.00000 0.00003 -0.00001 0.00003 3.11710 D17 -1.03777 -0.00000 0.00003 -0.00003 0.00000 -1.03777 D18 1.00003 0.00000 0.00004 0.00000 0.00004 1.00007 D19 0.92708 -0.00000 -0.00003 0.00005 0.00003 0.92711 D20 -1.18715 0.00000 0.00001 0.00006 0.00007 -1.18708 D21 3.06074 0.00000 -0.00005 0.00006 0.00001 3.06075 D22 -1.10589 -0.00000 0.00003 -0.00000 0.00003 -1.10586 D23 3.06306 0.00000 0.00006 0.00001 0.00007 3.06313 D24 1.02777 -0.00000 0.00001 0.00001 0.00002 1.02778 D25 3.11952 -0.00000 0.00003 0.00001 0.00004 3.11956 D26 1.00529 0.00000 0.00006 0.00002 0.00008 1.00537 D27 -1.03001 -0.00000 0.00000 0.00002 0.00003 -1.02998 D28 -3.13397 -0.00000 -0.00003 -0.00001 -0.00004 -3.13401 D29 -0.97719 0.00000 -0.00002 0.00000 -0.00002 -0.97720 D30 1.08495 0.00000 -0.00003 0.00001 -0.00002 1.08493 D31 0.99183 -0.00000 -0.00005 -0.00000 -0.00005 0.99178 D32 -3.13457 0.00000 -0.00004 0.00001 -0.00003 -3.13460 D33 -1.07244 -0.00000 -0.00005 0.00002 -0.00003 -1.07247 D34 -1.06923 -0.00000 -0.00003 -0.00000 -0.00003 -1.06927 D35 1.08756 0.00000 -0.00003 0.00001 -0.00001 1.08754 D36 -3.13349 -0.00000 -0.00004 0.00002 -0.00002 -3.13351 D37 -0.95556 -0.00000 0.00005 -0.00003 0.00002 -0.95554 D38 1.14776 0.00000 0.00003 0.00006 0.00009 1.14785 D39 -3.04560 0.00000 0.00001 0.00005 0.00006 -3.04554 D40 1.16984 -0.00000 0.00006 -0.00008 -0.00002 1.16982 D41 -3.01003 0.00000 0.00004 0.00001 0.00005 -3.00998 D42 -0.92020 -0.00000 0.00001 0.00001 0.00003 -0.92018 D43 -3.11351 -0.00000 0.00005 -0.00005 0.00001 -3.11350 D44 -1.01019 0.00000 0.00003 0.00004 0.00007 -1.01011 D45 1.07964 -0.00000 0.00001 0.00004 0.00005 1.07969 D46 0.93560 -0.00000 -0.00003 0.00000 -0.00002 0.93557 D47 -1.09110 0.00000 -0.00003 0.00005 0.00002 -1.09108 D48 3.13978 0.00000 -0.00002 0.00005 0.00003 3.13982 D49 -1.20480 -0.00000 0.00002 -0.00010 -0.00008 -1.20487 D50 3.05169 0.00000 0.00002 -0.00005 -0.00003 3.05166 D51 0.99939 0.00000 0.00003 -0.00005 -0.00002 0.99937 D52 3.02852 -0.00000 -0.00005 -0.00006 -0.00011 3.02841 D53 1.00182 -0.00000 -0.00005 -0.00001 -0.00006 1.00176 D54 -1.05048 -0.00000 -0.00004 -0.00001 -0.00005 -1.05053 D55 1.00284 0.00000 0.00011 0.00032 0.00043 1.00328 D56 -3.13500 0.00001 0.00011 0.00038 0.00049 -3.13452 D57 -1.08762 0.00001 0.00019 0.00032 0.00051 -1.08712 D58 -0.95222 0.00000 -0.00000 0.00002 0.00002 -0.95221 D59 -3.08350 0.00000 0.00001 0.00002 0.00003 -3.08347 D60 1.17120 0.00000 -0.00001 0.00003 0.00001 1.17121 D61 1.05076 0.00000 -0.00002 0.00003 0.00001 1.05077 D62 -1.08052 0.00000 -0.00000 0.00003 0.00003 -1.08049 D63 -3.10900 0.00000 -0.00003 0.00003 0.00001 -3.10899 D64 3.12747 -0.00000 -0.00002 -0.00003 -0.00005 3.12742 D65 0.99619 -0.00000 -0.00000 -0.00003 -0.00003 0.99616 D66 -1.03229 -0.00000 -0.00003 -0.00003 -0.00005 -1.03235 D67 0.98174 -0.00000 -0.00012 0.00000 -0.00011 0.98163 D68 3.07291 0.00000 -0.00015 0.00003 -0.00011 3.07280 D69 -1.11262 0.00000 -0.00013 0.00002 -0.00011 -1.11272 D70 -3.11831 0.00000 -0.00010 0.00004 -0.00005 -3.11836 D71 -1.02713 0.00000 -0.00012 0.00007 -0.00005 -1.02719 D72 1.07052 0.00000 -0.00010 0.00006 -0.00005 1.07047 D73 -1.04479 -0.00000 -0.00009 -0.00003 -0.00013 -1.04492 D74 1.04638 -0.00000 -0.00012 -0.00001 -0.00013 1.04625 D75 -3.13915 -0.00000 -0.00010 -0.00002 -0.00012 -3.13927 D76 1.01329 0.00000 0.00008 -0.00001 0.00008 1.01337 D77 3.09003 -0.00000 0.00012 -0.00005 0.00007 3.09010 D78 -1.09951 -0.00000 0.00010 -0.00003 0.00007 -1.09944 D79 -1.17570 0.00000 0.00005 0.00003 0.00007 -1.17563 D80 0.90104 0.00000 0.00008 -0.00001 0.00007 0.90111 D81 2.99468 0.00000 0.00007 0.00000 0.00007 2.99475 D82 3.07362 0.00000 0.00012 -0.00005 0.00006 3.07368 D83 -1.13282 -0.00000 0.00015 -0.00010 0.00006 -1.13276 D84 0.96082 -0.00000 0.00014 -0.00008 0.00006 0.96088 D85 -1.01534 -0.00000 0.00006 -0.00000 0.00006 -1.01528 D86 1.09524 -0.00000 0.00004 0.00002 0.00006 1.09530 D87 -3.09336 0.00000 0.00003 0.00002 0.00006 -3.09330 D88 1.17522 -0.00000 0.00011 -0.00005 0.00006 1.17528 D89 -2.99739 -0.00000 0.00010 -0.00003 0.00006 -2.99733 D90 -0.90280 0.00000 0.00009 -0.00003 0.00006 -0.90274 D91 -3.07380 0.00000 0.00004 0.00002 0.00006 -3.07374 D92 -0.96322 0.00000 0.00003 0.00004 0.00006 -0.96316 D93 1.13137 0.00000 0.00002 0.00004 0.00006 1.13143 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-7.578003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5328 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.54 -DE/DX = 0.0 ! ! R6 R(2,19) 1.098 -DE/DX = 0.0 ! ! R7 R(2,20) 1.5499 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0978 -DE/DX = 0.0 ! ! R10 R(3,18) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5325 -DE/DX = 0.0 ! ! R12 R(4,14) 1.4372 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5336 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0983 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5298 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0947 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0937 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0931 -DE/DX = 0.0 ! ! R21 R(10,13) 1.091 -DE/DX = 0.0 ! ! R22 R(14,15) 0.963 -DE/DX = 0.0 ! ! R23 R(20,21) 1.5365 -DE/DX = 0.0 ! ! R24 R(20,25) 1.5361 -DE/DX = 0.0 ! ! R25 R(20,29) 1.0988 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0951 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0928 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0907 -DE/DX = 0.0 ! ! R29 R(25,26) 1.095 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0904 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7402 -DE/DX = 0.0 ! ! A2 A(2,1,30) 108.8341 -DE/DX = 0.0 ! ! A3 A(2,1,31) 110.3585 -DE/DX = 0.0 ! ! A4 A(6,1,30) 109.359 -DE/DX = 0.0 ! ! A5 A(6,1,31) 108.9309 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.4179 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0863 -DE/DX = 0.0 ! ! A8 A(1,2,19) 107.5929 -DE/DX = 0.0 ! ! A9 A(1,2,20) 112.715 -DE/DX = 0.0 ! ! A10 A(3,2,19) 107.6701 -DE/DX = 0.0 ! ! A11 A(3,2,20) 112.184 -DE/DX = 0.0 ! ! A12 A(19,2,20) 107.3534 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8089 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.3604 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.7909 -DE/DX = 0.0 ! ! A16 A(4,3,17) 108.2098 -DE/DX = 0.0 ! ! A17 A(4,3,18) 108.247 -DE/DX = 0.0 ! ! A18 A(17,3,18) 106.1081 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.8183 -DE/DX = 0.0 ! ! A20 A(3,4,14) 111.3573 -DE/DX = 0.0 ! ! A21 A(3,4,16) 108.7491 -DE/DX = 0.0 ! ! A22 A(5,4,14) 107.6751 -DE/DX = 0.0 ! ! A23 A(5,4,16) 108.4676 -DE/DX = 0.0 ! ! A24 A(14,4,16) 108.6871 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.2325 -DE/DX = 0.0 ! ! A26 A(4,5,9) 105.5956 -DE/DX = 0.0 ! ! A27 A(4,5,10) 112.3786 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.7535 -DE/DX = 0.0 ! ! A29 A(6,5,10) 112.4495 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.0658 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.3882 -DE/DX = 0.0 ! ! A32 A(1,6,7) 109.6992 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.593 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4025 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.9532 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.6357 -DE/DX = 0.0 ! ! A37 A(5,10,11) 111.2766 -DE/DX = 0.0 ! ! A38 A(5,10,12) 110.661 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.9554 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.7873 -DE/DX = 0.0 ! ! A41 A(11,10,13) 107.7761 -DE/DX = 0.0 ! ! A42 A(12,10,13) 108.2506 -DE/DX = 0.0 ! ! A43 A(4,14,15) 108.5747 -DE/DX = 0.0 ! ! A44 A(2,20,21) 112.5453 -DE/DX = 0.0 ! ! A45 A(2,20,25) 112.3908 -DE/DX = 0.0 ! ! A46 A(2,20,29) 107.297 -DE/DX = 0.0 ! ! A47 A(21,20,25) 109.0385 -DE/DX = 0.0 ! ! A48 A(21,20,29) 107.6799 -DE/DX = 0.0 ! ! A49 A(25,20,29) 107.6529 -DE/DX = 0.0 ! ! A50 A(20,21,22) 110.8465 -DE/DX = 0.0 ! ! A51 A(20,21,23) 110.4931 -DE/DX = 0.0 ! ! A52 A(20,21,24) 112.7344 -DE/DX = 0.0 ! ! A53 A(22,21,23) 107.4373 -DE/DX = 0.0 ! ! A54 A(22,21,24) 107.8848 -DE/DX = 0.0 ! ! A55 A(23,21,24) 107.2239 -DE/DX = 0.0 ! ! A56 A(20,25,26) 110.8658 -DE/DX = 0.0 ! ! A57 A(20,25,27) 112.6114 -DE/DX = 0.0 ! ! A58 A(20,25,28) 110.476 -DE/DX = 0.0 ! ! A59 A(26,25,27) 107.8413 -DE/DX = 0.0 ! ! A60 A(26,25,28) 107.4948 -DE/DX = 0.0 ! ! A61 A(27,25,28) 107.3408 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1472 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 63.3829 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -178.4564 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 68.3679 -DE/DX = 0.0 ! ! D5 D(30,1,2,19) -175.102 -DE/DX = 0.0 ! ! D6 D(30,1,2,20) -56.9414 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -175.2025 -DE/DX = 0.0 ! ! D8 D(31,1,2,19) -58.6724 -DE/DX = 0.0 ! ! D9 D(31,1,2,20) 59.4882 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.7386 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.6835 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.5593 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -65.4783 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) 56.4665 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 173.2238 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 178.5953 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -59.4599 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) 57.2974 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.118 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -68.0186 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) 175.3676 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -63.3629 -DE/DX = 0.0 ! ! D23 D(19,2,3,17) 175.5005 -DE/DX = 0.0 ! ! D24 D(19,2,3,18) 58.8866 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 178.7352 -DE/DX = 0.0 ! ! D26 D(20,2,3,17) 57.5987 -DE/DX = 0.0 ! ! D27 D(20,2,3,18) -59.0152 -DE/DX = 0.0 ! ! D28 D(1,2,20,21) -179.5635 -DE/DX = 0.0 ! ! D29 D(1,2,20,25) -55.9887 -DE/DX = 0.0 ! ! D30 D(1,2,20,29) 62.1629 -DE/DX = 0.0 ! ! D31 D(3,2,20,21) 56.8274 -DE/DX = 0.0 ! ! D32 D(3,2,20,25) -179.5977 -DE/DX = 0.0 ! ! D33 D(3,2,20,29) -61.4461 -DE/DX = 0.0 ! ! D34 D(19,2,20,21) -61.2624 -DE/DX = 0.0 ! ! D35 D(19,2,20,25) 62.3124 -DE/DX = 0.0 ! ! D36 D(19,2,20,29) -179.536 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -54.7495 -DE/DX = 0.0 ! ! D38 D(2,3,4,14) 65.7619 -DE/DX = 0.0 ! ! D39 D(2,3,4,16) -174.5 -DE/DX = 0.0 ! ! D40 D(17,3,4,5) 67.0267 -DE/DX = 0.0 ! ! D41 D(17,3,4,14) -172.4618 -DE/DX = 0.0 ! ! D42 D(17,3,4,16) -52.7237 -DE/DX = 0.0 ! ! D43 D(18,3,4,5) -178.3908 -DE/DX = 0.0 ! ! D44 D(18,3,4,14) -57.8793 -DE/DX = 0.0 ! ! D45 D(18,3,4,16) 61.8588 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 53.6057 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -62.5156 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 179.8964 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) -69.0298 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) 174.8489 -DE/DX = 0.0 ! ! D51 D(14,4,5,10) 57.2609 -DE/DX = 0.0 ! ! D52 D(16,4,5,6) 173.5214 -DE/DX = 0.0 ! ! D53 D(16,4,5,9) 57.4001 -DE/DX = 0.0 ! ! D54 D(16,4,5,10) -60.1879 -DE/DX = 0.0 ! ! D55 D(3,4,14,15) 57.4586 -DE/DX = 0.0 ! ! D56 D(5,4,14,15) -179.6226 -DE/DX = 0.0 ! ! D57 D(16,4,14,15) -62.3162 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) -54.5585 -DE/DX = 0.0 ! ! D59 D(4,5,6,7) -176.6718 -DE/DX = 0.0 ! ! D60 D(4,5,6,8) 67.1048 -DE/DX = 0.0 ! ! D61 D(9,5,6,1) 60.2041 -DE/DX = 0.0 ! ! D62 D(9,5,6,7) -61.9092 -DE/DX = 0.0 ! ! D63 D(9,5,6,8) -178.1327 -DE/DX = 0.0 ! ! D64 D(10,5,6,1) 179.1907 -DE/DX = 0.0 ! ! D65 D(10,5,6,7) 57.0774 -DE/DX = 0.0 ! ! D66 D(10,5,6,8) -59.1461 -DE/DX = 0.0 ! ! D67 D(4,5,10,11) 56.2496 -DE/DX = 0.0 ! ! D68 D(4,5,10,12) 176.065 -DE/DX = 0.0 ! ! D69 D(4,5,10,13) -63.7483 -DE/DX = 0.0 ! ! D70 D(6,5,10,11) -178.6658 -DE/DX = 0.0 ! ! D71 D(6,5,10,12) -58.8505 -DE/DX = 0.0 ! ! D72 D(6,5,10,13) 61.3363 -DE/DX = 0.0 ! ! D73 D(9,5,10,11) -59.8621 -DE/DX = 0.0 ! ! D74 D(9,5,10,12) 59.9532 -DE/DX = 0.0 ! ! D75 D(9,5,10,13) -179.86 -DE/DX = 0.0 ! ! D76 D(2,20,21,22) 58.0572 -DE/DX = 0.0 ! ! D77 D(2,20,21,23) 177.0459 -DE/DX = 0.0 ! ! D78 D(2,20,21,24) -62.9975 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -67.3627 -DE/DX = 0.0 ! ! D80 D(25,20,21,23) 51.626 -DE/DX = 0.0 ! ! D81 D(25,20,21,24) 171.5826 -DE/DX = 0.0 ! ! D82 D(29,20,21,22) 176.1054 -DE/DX = 0.0 ! ! D83 D(29,20,21,23) -64.9059 -DE/DX = 0.0 ! ! D84 D(29,20,21,24) 55.0507 -DE/DX = 0.0 ! ! D85 D(2,20,25,26) -58.1745 -DE/DX = 0.0 ! ! D86 D(2,20,25,27) 62.7526 -DE/DX = 0.0 ! ! D87 D(2,20,25,28) -177.2362 -DE/DX = 0.0 ! ! D88 D(21,20,25,26) 67.3352 -DE/DX = 0.0 ! ! D89 D(21,20,25,27) -171.7377 -DE/DX = 0.0 ! ! D90 D(21,20,25,28) -51.7265 -DE/DX = 0.0 ! ! D91 D(29,20,25,26) -176.1157 -DE/DX = 0.0 ! ! D92 D(29,20,25,27) -55.1886 -DE/DX = 0.0 ! ! D93 D(29,20,25,28) 64.8226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019392 -0.048304 -0.036594 2 6 0 -0.015663 -0.021066 1.502432 3 6 0 1.427709 0.007009 2.038585 4 6 0 2.286508 1.129196 1.445032 5 6 0 2.300142 1.086462 -0.086833 6 6 0 0.866012 1.083285 -0.630096 7 1 0 0.890490 0.992768 -1.720745 8 1 0 0.398860 2.047468 -0.406090 9 1 0 2.760577 0.125058 -0.351313 10 6 0 3.152046 2.203212 -0.693107 11 1 0 4.176199 2.173316 -0.310528 12 1 0 3.198912 2.105314 -1.780841 13 1 0 2.736365 3.183602 -0.455892 14 8 0 1.803235 2.423435 1.841174 15 1 0 1.795006 2.466554 2.803218 16 1 0 3.318217 1.012965 1.805774 17 1 0 1.916152 -0.951404 1.819196 18 1 0 1.435454 0.109327 3.127809 19 1 0 -0.502513 0.914845 1.806788 20 6 0 -0.840438 -1.187736 2.103019 21 6 0 -0.881746 -1.150692 3.638501 22 1 0 -1.302416 -0.204313 3.994306 23 1 0 -1.513141 -1.955102 4.023744 24 1 0 0.104142 -1.269696 4.089697 25 6 0 -2.278284 -1.226121 1.563860 26 1 0 -2.798397 -0.285503 1.772808 27 1 0 -2.318088 -1.397993 0.487863 28 1 0 -2.844969 -2.028354 2.043044 29 1 0 -0.347686 -2.123562 1.804920 30 1 0 0.423042 -1.015980 -0.365132 31 1 0 -0.992521 0.017117 -0.440713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.508543 1.539991 0.000000 4 C 2.953224 2.574177 1.532692 0.000000 5 C 2.547948 3.019162 2.538456 1.532521 0.000000 6 C 1.532809 2.558245 2.931848 2.515168 1.533582 7 H 2.163102 3.498263 3.923377 3.462603 2.159992 8 H 2.161662 2.844841 3.346408 2.798766 2.154143 9 H 2.764634 3.341442 2.738994 2.111845 1.098293 10 C 3.913292 4.449965 3.906250 2.544465 1.529849 11 H 4.721195 5.066937 4.214904 2.782644 2.179652 12 H 4.217798 5.063089 4.704047 3.491639 2.171522 13 H 4.242991 4.656027 4.245673 2.834866 2.173589 14 O 3.580168 3.065734 2.453387 1.437197 2.398254 15 H 4.188298 3.340482 2.601717 1.968443 3.242254 16 H 3.924648 3.503712 2.154106 1.099122 2.150312 17 H 2.803078 2.167436 1.097844 2.146173 2.816610 18 H 3.470378 2.182795 1.094046 2.143867 3.469352 19 H 2.144317 1.097991 2.145613 2.820540 3.386758 20 C 2.572072 1.549863 2.564383 3.947013 4.453164 21 C 3.941272 2.566893 3.038681 4.477391 5.385850 22 H 4.244957 2.810470 3.364979 4.599719 5.594659 23 H 4.740346 3.512826 4.054545 5.531725 6.378800 24 H 4.304097 2.875303 2.754789 4.184693 5.274210 25 C 3.037765 2.564251 3.934509 5.137992 5.388396 26 H 3.357101 2.808315 4.244546 5.288200 5.597825 27 H 2.749641 2.868177 4.290661 5.339022 5.275494 28 H 4.055867 3.510903 4.732706 6.054733 6.380488 29 H 2.798681 2.149937 2.783157 4.201063 4.570993 30 H 1.098758 2.161045 2.798878 3.369121 2.832175 31 H 1.091585 2.175206 3.464756 3.942687 3.479994 6 7 8 9 10 6 C 0.000000 7 H 1.094672 0.000000 8 H 1.094558 1.755679 0.000000 9 H 2.141331 2.474973 3.045713 0.000000 10 C 2.546401 2.763304 2.772484 2.142147 0.000000 11 H 3.499662 3.765407 3.780643 2.490183 1.093686 12 H 2.794849 2.563236 3.119868 2.481351 1.093136 13 H 2.817782 3.131591 2.599464 3.060426 1.090975 14 O 2.963370 3.945526 2.676531 3.317535 2.879300 15 H 3.816294 4.843184 3.524842 4.045490 3.759680 16 H 3.457126 4.281426 3.805941 2.398409 2.772852 17 H 3.352877 4.166890 4.030795 2.565723 4.217903 18 H 3.923609 4.958420 4.161654 3.722967 4.682995 19 H 2.799935 3.793418 2.644265 3.991105 4.611417 20 C 3.942008 4.729892 4.277620 4.551317 5.937742 21 C 5.125059 6.037943 5.312899 5.550916 6.803159 22 H 5.267359 6.237278 5.227651 5.958254 6.900017 23 H 6.045692 6.889596 6.268951 6.460098 7.829702 24 H 5.328546 6.284769 5.594867 5.359529 6.650265 25 C 4.475868 5.074764 4.665210 5.557310 6.807548 26 H 4.590797 5.238967 4.518053 5.965119 6.905230 27 H 4.188683 4.570411 4.477964 5.368123 6.654753 28 H 5.531669 6.103027 5.756128 6.464695 7.833062 29 H 4.205501 4.865687 4.779476 4.400788 6.099937 30 H 2.161792 2.468048 3.063817 2.601198 4.232993 31 H 2.150982 2.477116 2.461598 3.755714 4.692563 11 12 13 14 15 11 H 0.000000 12 H 1.766787 0.000000 13 H 1.764916 1.769786 0.000000 14 O 3.212995 3.894625 2.593278 0.000000 15 H 3.930837 4.807810 3.467291 0.963045 0.000000 16 H 2.561500 3.751169 3.188314 2.070229 2.329804 17 H 4.405385 4.893799 4.790307 3.376799 3.558849 18 H 4.857355 5.584675 4.897596 2.673162 2.406482 19 H 5.287449 5.290448 4.556019 2.755631 2.946059 20 C 6.502963 6.499607 6.200818 4.483094 4.559570 21 C 7.226802 7.524799 6.974301 4.818080 4.576807 22 H 7.362060 7.677802 6.898838 4.602836 4.259840 23 H 8.258229 8.507857 8.033163 5.910461 5.655489 24 H 6.913607 7.445234 6.886424 4.645642 4.298094 25 C 7.531922 7.230848 6.976515 5.482241 5.635916 26 H 7.683168 7.369677 6.901839 5.340228 5.452972 27 H 7.454357 6.917909 6.886885 5.781009 6.100257 28 H 8.514114 8.260618 8.034952 6.439331 6.504724 29 H 6.588157 6.581750 6.541302 5.030205 5.163031 30 H 4.925523 4.410460 4.795434 4.313038 4.903954 31 H 5.601947 4.870792 4.891978 4.337468 4.928806 16 17 18 19 20 16 H 0.000000 17 H 2.413444 0.000000 18 H 2.471667 1.751767 0.000000 19 H 3.821990 3.054992 2.479853 0.000000 20 C 4.714431 2.781222 2.812873 2.150068 0.000000 21 C 5.067543 3.343324 2.686609 2.786652 1.536484 22 H 5.255634 3.955809 2.888792 2.584103 2.181172 23 H 6.088583 4.198511 3.709283 3.764685 2.174986 24 H 4.555999 2.922304 2.144603 3.217440 2.201326 25 C 6.032650 4.211171 4.245140 2.792152 1.536088 26 H 6.253005 4.761569 4.462893 2.590960 2.180978 27 H 6.270371 4.461018 4.830156 3.222592 2.199179 28 H 6.876830 4.886533 4.905957 3.768997 2.174484 29 H 4.824588 2.549337 3.148876 3.042350 1.098835 30 H 4.148674 2.646666 3.806827 3.049914 2.778066 31 H 4.961943 3.808622 4.317165 2.469268 2.818754 21 22 23 24 25 21 C 0.000000 22 H 1.095077 0.000000 23 H 1.092771 1.763671 0.000000 24 H 1.090740 1.767072 1.757765 0.000000 25 C 2.502028 2.811313 2.677291 3.472421 0.000000 26 H 2.811212 2.679478 3.083205 3.842049 1.094960 27 H 3.471420 3.840782 3.668892 4.342449 1.090364 28 H 2.677689 3.084480 2.387949 3.669006 1.092853 29 H 2.143296 3.064056 2.511941 2.480613 2.142597 30 H 4.213039 4.758225 4.888046 4.473429 3.326009 31 H 4.244530 4.451343 4.908367 4.835615 2.686474 26 27 28 29 30 26 H 0.000000 27 H 1.766186 0.000000 28 H 1.764292 1.758849 0.000000 29 H 3.063572 2.478624 2.510417 0.000000 30 H 3.934724 2.896089 4.183792 2.555364 0.000000 31 H 2.872707 2.149865 3.712758 3.168783 1.754087 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 -0.201422 1.439248 -0.105341 2 6 0 -0.876124 0.070601 0.099971 3 6 0 -0.062435 -1.007890 -0.639178 4 6 0 1.425821 -1.019515 -0.272976 5 6 0 2.073597 0.354152 -0.478030 6 6 0 1.283311 1.430993 0.275453 7 1 0 1.721893 2.413115 0.072008 8 1 0 1.385280 1.259116 1.351612 9 1 0 1.985851 0.564571 -1.552400 10 6 0 3.559428 0.357677 -0.113706 11 1 0 4.108370 -0.401058 -0.678625 12 1 0 4.008650 1.329233 -0.335571 13 1 0 3.701355 0.150058 0.947886 14 8 0 1.624056 -1.394852 1.100109 15 1 0 1.226460 -2.260439 1.241993 16 1 0 1.941948 -1.747173 -0.915000 17 1 0 -0.148024 -0.849881 -1.722215 18 1 0 -0.470901 -2.003985 -0.444530 19 1 0 -0.838512 -0.160353 1.172738 20 6 0 -2.367688 0.069471 -0.321114 21 6 0 -3.039909 -1.295093 -0.104621 22 1 0 -2.971526 -1.601114 0.944601 23 1 0 -4.100614 -1.244235 -0.362431 24 1 0 -2.597071 -2.084454 -0.713322 25 6 0 -3.181823 1.150128 0.406162 26 1 0 -3.124138 1.017508 1.491529 27 1 0 -2.840321 2.159343 0.174306 28 1 0 -4.235734 1.089868 0.123375 29 1 0 -2.403744 0.292379 -1.396498 30 1 0 -0.305474 1.731455 -1.159408 31 1 0 -0.712725 2.206224 0.479360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0779681 0.6403796 0.5450394 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12033 -10.21672 -10.17238 -10.16751 -10.16750 Alpha occ. eigenvalues -- -10.16425 -10.15833 -10.15604 -10.15555 -10.15429 Alpha occ. eigenvalues -- -10.14865 -1.02123 -0.83746 -0.79904 -0.74779 Alpha occ. eigenvalues -- -0.73721 -0.68331 -0.67142 -0.61508 -0.60149 Alpha occ. eigenvalues -- -0.55911 -0.55614 -0.50521 -0.47360 -0.45556 Alpha occ. eigenvalues -- -0.44400 -0.43917 -0.43064 -0.41769 -0.41173 Alpha occ. eigenvalues -- -0.39272 -0.38580 -0.38224 -0.38025 -0.35747 Alpha occ. eigenvalues -- -0.35169 -0.34047 -0.33895 -0.32985 -0.32287 Alpha occ. eigenvalues -- -0.31626 -0.30526 -0.29105 -0.27101 Alpha virt. eigenvalues -- -0.00637 0.00978 0.01152 0.01613 0.02879 Alpha virt. eigenvalues -- 0.03492 0.03684 0.04224 0.04717 0.05779 Alpha virt. eigenvalues -- 0.06234 0.06761 0.07024 0.07612 0.08509 Alpha virt. eigenvalues -- 0.08803 0.08913 0.09172 0.09793 0.10244 Alpha virt. eigenvalues -- 0.10921 0.11160 0.12344 0.12867 0.13220 Alpha virt. eigenvalues -- 0.14329 0.14501 0.15144 0.15769 0.15984 Alpha virt. eigenvalues -- 0.16200 0.16893 0.17284 0.17824 0.18295 Alpha virt. eigenvalues -- 0.18642 0.19214 0.19337 0.19807 0.19878 Alpha virt. eigenvalues -- 0.20768 0.21129 0.21490 0.21623 0.22276 Alpha virt. eigenvalues -- 0.22560 0.22975 0.23488 0.23587 0.24374 Alpha virt. eigenvalues -- 0.24401 0.24750 0.25348 0.25954 0.26192 Alpha virt. eigenvalues -- 0.26402 0.27242 0.27587 0.28345 0.28711 Alpha virt. eigenvalues -- 0.29281 0.29520 0.30252 0.30492 0.30942 Alpha virt. eigenvalues -- 0.31202 0.32487 0.32833 0.34056 0.34616 Alpha virt. eigenvalues -- 0.36145 0.37554 0.38337 0.39040 0.41051 Alpha virt. eigenvalues -- 0.42141 0.42328 0.43312 0.43581 0.45162 Alpha virt. eigenvalues -- 0.45653 0.47571 0.47820 0.49838 0.51024 Alpha virt. eigenvalues -- 0.51406 0.52327 0.53639 0.53843 0.54179 Alpha virt. eigenvalues -- 0.55965 0.56427 0.57090 0.57640 0.58298 Alpha virt. eigenvalues -- 0.58810 0.60051 0.60472 0.60959 0.62472 Alpha virt. eigenvalues -- 0.63292 0.63507 0.64024 0.64724 0.65361 Alpha virt. eigenvalues -- 0.66267 0.66753 0.67241 0.67836 0.68440 Alpha virt. eigenvalues -- 0.69059 0.70534 0.70807 0.71204 0.72113 Alpha virt. eigenvalues -- 0.72820 0.73187 0.74616 0.74939 0.75993 Alpha virt. eigenvalues -- 0.76531 0.76779 0.77676 0.78009 0.78175 Alpha virt. eigenvalues -- 0.81444 0.82365 0.84201 0.85746 0.86011 Alpha virt. eigenvalues -- 0.87164 0.89305 0.90451 0.90686 0.92954 Alpha virt. eigenvalues -- 0.93989 0.95667 0.97124 0.98587 0.99384 Alpha virt. eigenvalues -- 0.99884 1.01297 1.03449 1.04981 1.06785 Alpha virt. eigenvalues -- 1.07306 1.08441 1.08780 1.10844 1.12678 Alpha virt. eigenvalues -- 1.13884 1.15248 1.16072 1.17643 1.19733 Alpha virt. eigenvalues -- 1.20952 1.22216 1.22412 1.23182 1.23477 Alpha virt. eigenvalues -- 1.24351 1.27958 1.28517 1.28885 1.30826 Alpha virt. eigenvalues -- 1.31677 1.32075 1.33823 1.34360 1.35647 Alpha virt. eigenvalues -- 1.35726 1.38009 1.38602 1.39830 1.41038 Alpha virt. eigenvalues -- 1.41718 1.42417 1.44876 1.46936 1.48052 Alpha virt. eigenvalues -- 1.48620 1.49530 1.50662 1.51743 1.52278 Alpha virt. eigenvalues -- 1.53323 1.55757 1.56376 1.57732 1.61190 Alpha virt. eigenvalues -- 1.63596 1.65022 1.67310 1.73603 1.77543 Alpha virt. eigenvalues -- 1.78446 1.80028 1.80634 1.82180 1.83152 Alpha virt. eigenvalues -- 1.84540 1.87216 1.87932 1.90091 1.92600 Alpha virt. eigenvalues -- 1.93431 1.96655 1.98145 2.00883 2.01642 Alpha virt. eigenvalues -- 2.02615 2.05093 2.05742 2.07470 2.10509 Alpha virt. eigenvalues -- 2.12596 2.16077 2.17119 2.18921 2.20586 Alpha virt. eigenvalues -- 2.21857 2.24010 2.24320 2.25144 2.26746 Alpha virt. eigenvalues -- 2.27145 2.28155 2.30757 2.31055 2.32913 Alpha virt. eigenvalues -- 2.33886 2.34708 2.35262 2.37032 2.38128 Alpha virt. eigenvalues -- 2.38624 2.39408 2.40304 2.40815 2.41557 Alpha virt. eigenvalues -- 2.42665 2.45874 2.46919 2.47700 2.49693 Alpha virt. eigenvalues -- 2.50859 2.52203 2.54736 2.57185 2.57651 Alpha virt. eigenvalues -- 2.59288 2.61250 2.65537 2.68371 2.69246 Alpha virt. eigenvalues -- 2.69561 2.72432 2.73017 2.75720 2.76976 Alpha virt. eigenvalues -- 2.78712 2.80143 2.81536 2.84280 2.87233 Alpha virt. eigenvalues -- 2.87283 2.89136 2.89844 2.90289 2.92854 Alpha virt. eigenvalues -- 2.95399 2.97255 2.97441 3.02968 3.03839 Alpha virt. eigenvalues -- 3.04629 3.10080 3.10847 3.15807 3.18778 Alpha virt. eigenvalues -- 3.24407 3.24809 3.27912 3.28487 3.29206 Alpha virt. eigenvalues -- 3.31357 3.33102 3.34183 3.36297 3.37323 Alpha virt. eigenvalues -- 3.39899 3.40976 3.42606 3.43267 3.44978 Alpha virt. eigenvalues -- 3.46836 3.47916 3.50965 3.51900 3.53555 Alpha virt. eigenvalues -- 3.54715 3.57306 3.58214 3.58390 3.59937 Alpha virt. eigenvalues -- 3.60844 3.61297 3.62792 3.64445 3.65111 Alpha virt. eigenvalues -- 3.66176 3.68341 3.68987 3.70601 3.71589 Alpha virt. eigenvalues -- 3.73666 3.75361 3.77235 3.77582 3.78414 Alpha virt. eigenvalues -- 3.80194 3.82833 3.83320 3.85400 3.89948 Alpha virt. eigenvalues -- 3.92669 3.93445 3.96082 3.99584 4.01283 Alpha virt. eigenvalues -- 4.03110 4.08636 4.12588 4.17410 4.21871 Alpha virt. eigenvalues -- 4.22755 4.24081 4.25714 4.27488 4.28144 Alpha virt. eigenvalues -- 4.28834 4.30988 4.31469 4.33643 4.36522 Alpha virt. eigenvalues -- 4.39443 4.40097 4.45082 4.50676 4.52604 Alpha virt. eigenvalues -- 4.53937 4.55786 4.61044 4.63858 5.17260 Alpha virt. eigenvalues -- 5.46373 5.82614 6.93445 7.03977 7.09211 Alpha virt. eigenvalues -- 7.20704 7.37471 23.85377 23.88301 23.95808 Alpha virt. eigenvalues -- 23.99654 24.00741 24.01169 24.02558 24.06116 Alpha virt. eigenvalues -- 24.07778 24.17020 50.02784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.563632 -0.769681 0.278067 -0.059073 0.327545 -0.827409 2 C -0.769681 8.206260 -1.732507 0.249030 0.140601 0.200107 3 C 0.278067 -1.732507 7.512093 -0.735251 0.049860 -0.157359 4 C -0.059073 0.249030 -0.735251 5.924290 0.062058 0.201935 5 C 0.327545 0.140601 0.049860 0.062058 5.373342 -0.455438 6 C -0.827409 0.200107 -0.157359 0.201935 -0.455438 6.865554 7 H -0.020755 0.004159 0.000275 0.012892 -0.040403 0.394392 8 H -0.144820 0.020689 0.028756 -0.018655 -0.099917 0.548852 9 H -0.046582 0.007578 -0.019529 -0.018091 0.404686 -0.037253 10 C -0.203292 0.044121 -0.174854 0.132540 -0.064256 0.180371 11 H -0.001293 0.002478 -0.006225 -0.034316 -0.012774 0.025845 12 H -0.000092 0.000879 -0.001129 0.028311 -0.044538 -0.022135 13 H -0.009210 0.000798 0.001838 -0.012351 -0.052065 -0.016416 14 O 0.038330 -0.015088 0.077696 0.078122 0.032851 -0.126967 15 H 0.016316 -0.053696 -0.023056 0.098330 -0.028141 0.014029 16 H 0.014027 -0.011688 0.043321 0.364814 -0.032532 -0.013887 17 H -0.038702 -0.070751 0.491487 -0.065132 0.001019 0.032798 18 H -0.001362 -0.035138 0.377874 0.025580 -0.002606 0.003310 19 H -0.072245 0.550217 -0.073815 0.010428 -0.005319 0.007097 20 C 0.532961 -1.478466 1.013533 -0.299582 0.018850 -0.284542 21 C -0.116286 0.260689 -0.178252 0.040225 0.011034 0.004788 22 H 0.004698 -0.003024 -0.013576 -0.005941 0.000038 0.000437 23 H -0.000180 0.032759 0.004388 0.002540 -0.000664 0.001154 24 H -0.002682 -0.031424 0.007523 0.006232 0.001111 -0.003383 25 C -0.051762 0.053163 -0.086826 -0.058135 0.012311 -0.024956 26 H -0.008018 -0.014431 0.003721 0.000434 0.000160 -0.004143 27 H -0.000369 -0.034846 0.000111 -0.003864 0.000661 0.008968 28 H 0.003597 0.042697 0.000210 0.001561 -0.000603 0.001589 29 H -0.017202 0.042650 -0.034308 0.000435 -0.001185 -0.000321 30 H 0.433001 -0.019020 -0.015297 0.021417 0.005785 -0.085035 31 H 0.426865 -0.062381 0.002356 -0.004137 -0.002597 -0.005744 7 8 9 10 11 12 1 C -0.020755 -0.144820 -0.046582 -0.203292 -0.001293 -0.000092 2 C 0.004159 0.020689 0.007578 0.044121 0.002478 0.000879 3 C 0.000275 0.028756 -0.019529 -0.174854 -0.006225 -0.001129 4 C 0.012892 -0.018655 -0.018091 0.132540 -0.034316 0.028311 5 C -0.040403 -0.099917 0.404686 -0.064256 -0.012774 -0.044538 6 C 0.394392 0.548852 -0.037253 0.180371 0.025845 -0.022135 7 H 0.614742 -0.041610 -0.009126 -0.010330 -0.000292 0.004521 8 H -0.041610 0.562867 0.008630 0.011425 -0.000417 0.000083 9 H -0.009126 0.008630 0.646143 0.006626 -0.007731 -0.008358 10 C -0.010330 0.011425 0.006626 5.542061 0.398246 0.407355 11 H -0.000292 -0.000417 -0.007731 0.398246 0.578503 -0.029474 12 H 0.004521 0.000083 -0.008358 0.407355 -0.029474 0.582802 13 H 0.000003 0.004225 0.007934 0.464826 -0.031167 -0.032300 14 O -0.000145 0.001332 0.006650 -0.013166 -0.000696 -0.000220 15 H 0.000062 -0.000469 -0.000674 -0.005487 0.000157 0.000075 16 H -0.000280 -0.000259 -0.008689 -0.027782 0.004427 -0.000369 17 H -0.000077 -0.000419 -0.002157 0.003359 0.000080 -0.000016 18 H 0.000135 -0.000081 0.000039 0.001785 -0.000023 0.000023 19 H -0.000032 0.001310 -0.000359 0.006090 0.000009 0.000009 20 C 0.004651 -0.005240 -0.002466 -0.034297 0.000038 -0.000071 21 C -0.000308 0.001050 0.000254 0.004180 -0.000028 -0.000015 22 H 0.000001 -0.000001 0.000000 -0.000011 0.000000 0.000000 23 H -0.000001 -0.000000 -0.000000 -0.000003 -0.000000 0.000000 24 H 0.000000 0.000001 -0.000000 0.000061 0.000000 0.000000 25 C -0.000023 -0.000549 -0.000423 -0.002783 -0.000017 -0.000014 26 H 0.000013 0.000030 -0.000000 0.000004 0.000000 0.000000 27 H 0.000011 0.000021 0.000001 0.000048 0.000000 0.000000 28 H -0.000002 -0.000004 -0.000000 -0.000003 0.000000 -0.000000 29 H 0.000026 0.000019 0.000007 0.000268 0.000000 0.000000 30 H -0.007138 0.008092 0.001573 0.004970 -0.000012 0.000040 31 H -0.005970 -0.006345 0.000248 -0.000498 0.000019 -0.000032 13 14 15 16 17 18 1 C -0.009210 0.038330 0.016316 0.014027 -0.038702 -0.001362 2 C 0.000798 -0.015088 -0.053696 -0.011688 -0.070751 -0.035138 3 C 0.001838 0.077696 -0.023056 0.043321 0.491487 0.377874 4 C -0.012351 0.078122 0.098330 0.364814 -0.065132 0.025580 5 C -0.052065 0.032851 -0.028141 -0.032532 0.001019 -0.002606 6 C -0.016416 -0.126967 0.014029 -0.013887 0.032798 0.003310 7 H 0.000003 -0.000145 0.000062 -0.000280 -0.000077 0.000135 8 H 0.004225 0.001332 -0.000469 -0.000259 -0.000419 -0.000081 9 H 0.007934 0.006650 -0.000674 -0.008689 -0.002157 0.000039 10 C 0.464826 -0.013166 -0.005487 -0.027782 0.003359 0.001785 11 H -0.031167 -0.000696 0.000157 0.004427 0.000080 -0.000023 12 H -0.032300 -0.000220 0.000075 -0.000369 -0.000016 0.000023 13 H 0.530675 -0.002251 -0.000711 0.000250 -0.000027 0.000001 14 O -0.002251 8.158743 0.224175 -0.052749 0.005366 -0.011584 15 H -0.000711 0.224175 0.501085 -0.009467 0.000291 0.002607 16 H 0.000250 -0.052749 -0.009467 0.657408 -0.006394 -0.011363 17 H -0.000027 0.005366 0.000291 -0.006394 0.574954 -0.040339 18 H 0.000001 -0.011584 0.002607 -0.011363 -0.040339 0.621086 19 H -0.000041 -0.001855 0.001857 -0.000245 0.008044 -0.006488 20 C -0.000406 0.051170 0.002830 0.009729 -0.016462 -0.028428 21 C 0.000029 -0.009435 -0.002657 -0.002366 -0.002889 0.004256 22 H 0.000000 0.000191 0.000057 0.000014 0.000207 0.000748 23 H -0.000000 -0.000026 -0.000003 -0.000002 -0.000244 0.000054 24 H 0.000000 0.000183 -0.000048 0.000068 0.000569 -0.002590 25 C 0.000066 0.005567 -0.000609 0.001030 -0.002440 -0.004038 26 H -0.000000 0.000016 0.000003 0.000000 0.000033 0.000027 27 H 0.000000 0.000009 0.000000 0.000001 0.000013 0.000006 28 H -0.000000 -0.000003 -0.000001 -0.000001 -0.000028 -0.000029 29 H 0.000000 0.000066 0.000023 0.000003 0.005391 0.000284 30 H 0.000012 -0.000737 0.000066 -0.000275 0.001295 -0.000188 31 H 0.000039 0.000579 -0.000002 0.000161 0.000030 -0.000409 19 20 21 22 23 24 1 C -0.072245 0.532961 -0.116286 0.004698 -0.000180 -0.002682 2 C 0.550217 -1.478466 0.260689 -0.003024 0.032759 -0.031424 3 C -0.073815 1.013533 -0.178252 -0.013576 0.004388 0.007523 4 C 0.010428 -0.299582 0.040225 -0.005941 0.002540 0.006232 5 C -0.005319 0.018850 0.011034 0.000038 -0.000664 0.001111 6 C 0.007097 -0.284542 0.004788 0.000437 0.001154 -0.003383 7 H -0.000032 0.004651 -0.000308 0.000001 -0.000001 0.000000 8 H 0.001310 -0.005240 0.001050 -0.000001 -0.000000 0.000001 9 H -0.000359 -0.002466 0.000254 0.000000 -0.000000 -0.000000 10 C 0.006090 -0.034297 0.004180 -0.000011 -0.000003 0.000061 11 H 0.000009 0.000038 -0.000028 0.000000 -0.000000 0.000000 12 H 0.000009 -0.000071 -0.000015 0.000000 0.000000 0.000000 13 H -0.000041 -0.000406 0.000029 0.000000 -0.000000 0.000000 14 O -0.001855 0.051170 -0.009435 0.000191 -0.000026 0.000183 15 H 0.001857 0.002830 -0.002657 0.000057 -0.000003 -0.000048 16 H -0.000245 0.009729 -0.002366 0.000014 -0.000002 0.000068 17 H 0.008044 -0.016462 -0.002889 0.000207 -0.000244 0.000569 18 H -0.006488 -0.028428 0.004256 0.000748 0.000054 -0.002590 19 H 0.610308 -0.118239 -0.003687 0.003896 -0.000332 -0.000004 20 C -0.118239 6.032436 0.028952 -0.043187 -0.056274 -0.025254 21 C -0.003687 0.028952 5.438961 0.423886 0.409329 0.422920 22 H 0.003896 -0.043187 0.423886 0.562601 -0.030724 -0.034385 23 H -0.000332 -0.056274 0.409329 -0.030724 0.571134 -0.028323 24 H -0.000004 -0.025254 0.422920 -0.034385 -0.028323 0.578038 25 C -0.005434 0.181289 -0.140281 0.004252 -0.019294 0.002057 26 H 0.004225 -0.033053 -0.000779 0.003034 -0.000339 -0.000293 27 H -0.000029 -0.018927 0.002420 -0.000269 0.000261 -0.000405 28 H -0.000359 -0.066912 -0.016569 -0.000288 0.004014 0.000299 29 H 0.009141 0.357522 -0.034054 0.008313 -0.005234 -0.007776 30 H 0.008303 -0.022049 0.001856 0.000023 -0.000027 0.000011 31 H -0.006945 -0.004579 -0.003873 0.000036 -0.000025 0.000027 25 26 27 28 29 30 1 C -0.051762 -0.008018 -0.000369 0.003597 -0.017202 0.433001 2 C 0.053163 -0.014431 -0.034846 0.042697 0.042650 -0.019020 3 C -0.086826 0.003721 0.000111 0.000210 -0.034308 -0.015297 4 C -0.058135 0.000434 -0.003864 0.001561 0.000435 0.021417 5 C 0.012311 0.000160 0.000661 -0.000603 -0.001185 0.005785 6 C -0.024956 -0.004143 0.008968 0.001589 -0.000321 -0.085035 7 H -0.000023 0.000013 0.000011 -0.000002 0.000026 -0.007138 8 H -0.000549 0.000030 0.000021 -0.000004 0.000019 0.008092 9 H -0.000423 -0.000000 0.000001 -0.000000 0.000007 0.001573 10 C -0.002783 0.000004 0.000048 -0.000003 0.000268 0.004970 11 H -0.000017 0.000000 0.000000 0.000000 0.000000 -0.000012 12 H -0.000014 0.000000 0.000000 -0.000000 0.000000 0.000040 13 H 0.000066 -0.000000 0.000000 -0.000000 0.000000 0.000012 14 O 0.005567 0.000016 0.000009 -0.000003 0.000066 -0.000737 15 H -0.000609 0.000003 0.000000 -0.000001 0.000023 0.000066 16 H 0.001030 0.000000 0.000001 -0.000001 0.000003 -0.000275 17 H -0.002440 0.000033 0.000013 -0.000028 0.005391 0.001295 18 H -0.004038 0.000027 0.000006 -0.000029 0.000284 -0.000188 19 H -0.005434 0.004225 -0.000029 -0.000359 0.009141 0.008303 20 C 0.181289 -0.033053 -0.018927 -0.066912 0.357522 -0.022049 21 C -0.140281 -0.000779 0.002420 -0.016569 -0.034054 0.001856 22 H 0.004252 0.003034 -0.000269 -0.000288 0.008313 0.000023 23 H -0.019294 -0.000339 0.000261 0.004014 -0.005234 -0.000027 24 H 0.002057 -0.000293 -0.000405 0.000299 -0.007776 0.000011 25 C 5.457363 0.423364 0.425080 0.407051 -0.030979 -0.001449 26 H 0.423364 0.561992 -0.033447 -0.031466 0.008407 0.000176 27 H 0.425080 -0.033447 0.570676 -0.028221 -0.007716 0.000512 28 H 0.407051 -0.031466 -0.028221 0.574597 -0.005331 -0.000237 29 H -0.030979 0.008407 -0.007716 -0.005331 0.646834 0.004862 30 H -0.001449 0.000176 0.000512 -0.000237 0.004862 0.600987 31 H 0.001074 0.000837 -0.001895 0.000141 0.000109 -0.042485 31 1 C 0.426865 2 C -0.062381 3 C 0.002356 4 C -0.004137 5 C -0.002597 6 C -0.005744 7 H -0.005970 8 H -0.006345 9 H 0.000248 10 C -0.000498 11 H 0.000019 12 H -0.000032 13 H 0.000039 14 O 0.000579 15 H -0.000002 16 H 0.000161 17 H 0.000030 18 H -0.000409 19 H -0.006945 20 C -0.004579 21 C -0.003873 22 H 0.000036 23 H -0.000025 24 H 0.000027 25 C 0.001074 26 H 0.000837 27 H -0.001895 28 H 0.000141 29 H 0.000109 30 H -0.042485 31 H 0.613005 Mulliken charges: 1 1 C -0.248025 2 C 0.473263 3 C -0.641127 4 C 0.053354 5 C 0.401126 6 C -0.426239 7 H 0.100609 8 H 0.121402 9 H 0.071069 10 C -0.671572 11 H 0.114663 12 H 0.114664 13 H 0.146246 14 O -0.446126 15 H 0.263058 16 H 0.083095 17 H 0.121142 18 H 0.106850 19 H 0.074491 20 C 0.304474 21 C -0.543350 22 H 0.118972 23 H 0.116061 24 H 0.117466 25 C -0.543654 26 H 0.119492 27 H 0.121189 28 H 0.114299 29 H 0.059746 30 H 0.100968 31 H 0.102392 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044665 2 C 0.547755 3 C -0.413135 4 C 0.136449 5 C 0.472195 6 C -0.204228 10 C -0.295999 14 O -0.183068 20 C 0.364220 21 C -0.190850 25 C -0.188674 Electronic spatial extent (au): = 2270.8862 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8437 Y= -0.6849 Z= -0.9987 Tot= 1.4759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6627 YY= -69.1503 ZZ= -73.4589 XY= 0.4144 XZ= -2.4171 YZ= -0.3919 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5721 YY= 3.9403 ZZ= -0.3683 XY= 0.4144 XZ= -2.4171 YZ= -0.3919 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0927 YYY= -18.8488 ZZZ= 3.4938 XYY= 7.8213 XXY= 1.3857 XXZ= -6.0951 XZZ= -0.0615 YZZ= -3.0795 YYZ= 5.4557 XYZ= 2.0395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2316.7402 YYYY= -617.5847 ZZZZ= -248.0965 XXXY= -3.3144 XXXZ= 5.0459 YYYX= -22.5831 YYYZ= -24.7307 ZZZX= 3.1124 ZZZY= -10.0346 XXYY= -499.5775 XXZZ= -428.7851 YYZZ= -145.4095 XXYZ= 2.5784 YYXZ= 2.6760 ZZXY= -1.9604 N-N= 6.878704867755D+02 E-N=-2.464076430277D+03 KE= 4.662928505798D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H20O1\ESSELMAN\29-Ju l-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C10H20O (1R,2S,5R)-menthol\ \0,1\C,0.0193917063,-0.0483038077,-0.0365937304\C,-0.015663131,-0.0210 662351,1.5024323508\C,1.4277094069,0.0070086287,2.0385851935\C,2.28650 75486,1.1291963283,1.4450317189\C,2.3001421471,1.0864619445,-0.0868329 768\C,0.8660117988,1.0832853518,-0.6300959008\H,0.8904900343,0.9927681 328,-1.7207449147\H,0.3988598975,2.0474679787,-0.4060903767\H,2.760577 3761,0.1250583168,-0.3513128658\C,3.1520463082,2.2032118926,-0.6931068 891\H,4.1761991729,2.1733162505,-0.3105277686\H,3.1989117353,2.1053140 358,-1.7808410548\H,2.736365177,3.1836016533,-0.4558917495\O,1.8032351 125,2.4234354883,1.8411735168\H,1.7950058155,2.4665539202,2.8032175066 \H,3.3182174099,1.012965498,1.8057741905\H,1.9161520624,-0.9514037972, 1.8191963429\H,1.4354544249,0.1093265693,3.1278089045\H,-0.5025125366, 0.9148448294,1.8067880933\C,-0.8404379906,-1.1877362336,2.103018736\C, -0.8817459968,-1.1506916142,3.6385008836\H,-1.30241551,-0.2043125872,3 .9943055684\H,-1.5131414795,-1.9551015208,4.0237440144\H,0.1041418413, -1.2696956687,4.0896966221\C,-2.278284205,-1.2261207056,1.5638596655\H ,-2.7983965249,-0.2855031402,1.7728078928\H,-2.3180882165,-1.397992756 2,0.4878625282\H,-2.8449689896,-2.0283541397,2.0430442214\H,-0.3476857 768,-2.1235623324,1.8049197687\H,0.4230421363,-1.0159800708,-0.3651324 188\H,-0.9925205413,0.0171169815,-0.4407132363\\Version=ES64L-G16RevC. 01\State=1-A\HF=-468.4920844\RMSD=1.297e-09\RMSF=5.395e-06\Dipole=0.09 69073,-0.4583859,0.343045\Quadrupole=0.1935878,-2.5034906,2.3099028,-1 .2362462,1.0599581,1.6710073\PG=C01 [X(C10H20O1)]\\@ The archive entry for this job was punched. "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 2 hours 21 minutes 47.2 seconds. Elapsed time: 0 days 0 hours 8 minutes 56.4 seconds. File lengths (MBytes): RWF= 109 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 29 11:48:14 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/272010/Gau-631137.chk" -------------------------- C10H20O (1R,2S,5R)-menthol -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0193917063,-0.0483038077,-0.0365937304 C,0,-0.015663131,-0.0210662351,1.5024323508 C,0,1.4277094069,0.0070086287,2.0385851935 C,0,2.2865075486,1.1291963283,1.4450317189 C,0,2.3001421471,1.0864619445,-0.0868329768 C,0,0.8660117988,1.0832853518,-0.6300959008 H,0,0.8904900343,0.9927681328,-1.7207449147 H,0,0.3988598975,2.0474679787,-0.4060903767 H,0,2.7605773761,0.1250583168,-0.3513128658 C,0,3.1520463082,2.2032118926,-0.6931068891 H,0,4.1761991729,2.1733162505,-0.3105277686 H,0,3.1989117353,2.1053140358,-1.7808410548 H,0,2.736365177,3.1836016533,-0.4558917495 O,0,1.8032351125,2.4234354883,1.8411735168 H,0,1.7950058155,2.4665539202,2.8032175066 H,0,3.3182174099,1.012965498,1.8057741905 H,0,1.9161520624,-0.9514037972,1.8191963429 H,0,1.4354544249,0.1093265693,3.1278089045 H,0,-0.5025125366,0.9148448294,1.8067880933 C,0,-0.8404379906,-1.1877362336,2.103018736 C,0,-0.8817459968,-1.1506916142,3.6385008836 H,0,-1.30241551,-0.2043125872,3.9943055684 H,0,-1.5131414795,-1.9551015208,4.0237440144 H,0,0.1041418413,-1.2696956687,4.0896966221 C,0,-2.278284205,-1.2261207056,1.5638596655 H,0,-2.7983965249,-0.2855031402,1.7728078928 H,0,-2.3180882165,-1.3979927562,0.4878625282 H,0,-2.8449689896,-2.0283541397,2.0430442214 H,0,-0.3476857768,-2.1235623324,1.8049197687 H,0,0.4230421363,-1.0159800708,-0.3651324188 H,0,-0.9925205413,0.0171169815,-0.4407132363 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5328 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.54 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.098 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.5499 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5327 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0978 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.094 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5325 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.4372 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0991 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5336 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.5298 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0946 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0937 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0931 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.091 calculate D2E/DX2 analytically ! ! R22 R(14,15) 0.963 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.5365 calculate D2E/DX2 analytically ! ! R24 R(20,25) 1.5361 calculate D2E/DX2 analytically ! ! R25 R(20,29) 1.0988 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0951 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0928 calculate D2E/DX2 analytically ! ! R28 R(21,24) 1.0907 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.095 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0904 calculate D2E/DX2 analytically ! ! R31 R(25,28) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.7402 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 108.8341 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 110.3585 calculate D2E/DX2 analytically ! ! A4 A(6,1,30) 109.359 calculate D2E/DX2 analytically ! ! A5 A(6,1,31) 108.9309 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 106.4179 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.0863 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 107.5929 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 112.715 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 107.6701 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 112.184 calculate D2E/DX2 analytically ! ! A12 A(19,2,20) 107.3534 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.8089 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 109.3604 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 110.7909 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 108.2098 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 108.247 calculate D2E/DX2 analytically ! ! A18 A(17,3,18) 106.1081 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.8183 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 111.3573 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 108.7491 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 107.6751 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 108.4676 calculate D2E/DX2 analytically ! ! A24 A(14,4,16) 108.6871 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.2325 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 105.5956 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 112.3786 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.7535 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 112.4495 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 108.0658 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.3882 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 109.6992 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.593 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.4025 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.9532 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.6357 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 111.2766 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 110.661 calculate D2E/DX2 analytically ! ! A39 A(5,10,13) 110.9554 calculate D2E/DX2 analytically ! ! A40 A(11,10,12) 107.7873 calculate D2E/DX2 analytically ! ! A41 A(11,10,13) 107.7761 calculate D2E/DX2 analytically ! ! A42 A(12,10,13) 108.2506 calculate D2E/DX2 analytically ! ! A43 A(4,14,15) 108.5747 calculate D2E/DX2 analytically ! ! A44 A(2,20,21) 112.5453 calculate D2E/DX2 analytically ! ! A45 A(2,20,25) 112.3908 calculate D2E/DX2 analytically ! ! A46 A(2,20,29) 107.297 calculate D2E/DX2 analytically ! ! A47 A(21,20,25) 109.0385 calculate D2E/DX2 analytically ! ! A48 A(21,20,29) 107.6799 calculate D2E/DX2 analytically ! ! A49 A(25,20,29) 107.6529 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 110.8465 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 110.4931 calculate D2E/DX2 analytically ! ! A52 A(20,21,24) 112.7344 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 107.4373 calculate D2E/DX2 analytically ! ! A54 A(22,21,24) 107.8848 calculate D2E/DX2 analytically ! ! A55 A(23,21,24) 107.2239 calculate D2E/DX2 analytically ! ! A56 A(20,25,26) 110.8658 calculate D2E/DX2 analytically ! ! A57 A(20,25,27) 112.6114 calculate D2E/DX2 analytically ! ! A58 A(20,25,28) 110.476 calculate D2E/DX2 analytically ! ! A59 A(26,25,27) 107.8413 calculate D2E/DX2 analytically ! ! A60 A(26,25,28) 107.4948 calculate D2E/DX2 analytically ! ! A61 A(27,25,28) 107.3408 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.1472 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 63.3829 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) -178.4564 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,3) 68.3679 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,19) -175.102 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,20) -56.9414 calculate D2E/DX2 analytically ! ! D7 D(31,1,2,3) -175.2025 calculate D2E/DX2 analytically ! ! D8 D(31,1,2,19) -58.6724 calculate D2E/DX2 analytically ! ! D9 D(31,1,2,20) 59.4882 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.7386 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.6835 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.5593 calculate D2E/DX2 analytically ! ! D13 D(30,1,6,5) -65.4783 calculate D2E/DX2 analytically ! ! D14 D(30,1,6,7) 56.4665 calculate D2E/DX2 analytically ! ! D15 D(30,1,6,8) 173.2238 calculate D2E/DX2 analytically ! ! D16 D(31,1,6,5) 178.5953 calculate D2E/DX2 analytically ! ! D17 D(31,1,6,7) -59.4599 calculate D2E/DX2 analytically ! ! D18 D(31,1,6,8) 57.2974 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 53.118 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,17) -68.0186 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,18) 175.3676 calculate D2E/DX2 analytically ! ! D22 D(19,2,3,4) -63.3629 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,17) 175.5005 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,18) 58.8866 calculate D2E/DX2 analytically ! ! D25 D(20,2,3,4) 178.7352 calculate D2E/DX2 analytically ! ! D26 D(20,2,3,17) 57.5987 calculate D2E/DX2 analytically ! ! D27 D(20,2,3,18) -59.0152 calculate D2E/DX2 analytically ! ! D28 D(1,2,20,21) -179.5635 calculate D2E/DX2 analytically ! ! D29 D(1,2,20,25) -55.9887 calculate D2E/DX2 analytically ! ! D30 D(1,2,20,29) 62.1629 calculate D2E/DX2 analytically ! ! D31 D(3,2,20,21) 56.8274 calculate D2E/DX2 analytically ! ! D32 D(3,2,20,25) -179.5977 calculate D2E/DX2 analytically ! ! D33 D(3,2,20,29) -61.4461 calculate D2E/DX2 analytically ! ! D34 D(19,2,20,21) -61.2624 calculate D2E/DX2 analytically ! ! D35 D(19,2,20,25) 62.3124 calculate D2E/DX2 analytically ! ! D36 D(19,2,20,29) -179.536 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -54.7495 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,14) 65.7619 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,16) -174.5 calculate D2E/DX2 analytically ! ! D40 D(17,3,4,5) 67.0267 calculate D2E/DX2 analytically ! ! D41 D(17,3,4,14) -172.4618 calculate D2E/DX2 analytically ! ! D42 D(17,3,4,16) -52.7237 calculate D2E/DX2 analytically ! ! D43 D(18,3,4,5) -178.3908 calculate D2E/DX2 analytically ! ! D44 D(18,3,4,14) -57.8793 calculate D2E/DX2 analytically ! ! D45 D(18,3,4,16) 61.8588 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 53.6057 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -62.5156 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,10) 179.8964 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) -69.0298 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) 174.8489 calculate D2E/DX2 analytically ! ! D51 D(14,4,5,10) 57.2609 calculate D2E/DX2 analytically ! ! D52 D(16,4,5,6) 173.5214 calculate D2E/DX2 analytically ! ! D53 D(16,4,5,9) 57.4001 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,10) -60.1879 calculate D2E/DX2 analytically ! ! D55 D(3,4,14,15) 57.4586 calculate D2E/DX2 analytically ! ! D56 D(5,4,14,15) -179.6226 calculate D2E/DX2 analytically ! ! D57 D(16,4,14,15) -62.3162 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) -54.5585 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,7) -176.6718 calculate D2E/DX2 analytically ! ! D60 D(4,5,6,8) 67.1048 calculate D2E/DX2 analytically ! ! D61 D(9,5,6,1) 60.2041 calculate D2E/DX2 analytically ! ! D62 D(9,5,6,7) -61.9092 calculate D2E/DX2 analytically ! ! D63 D(9,5,6,8) -178.1327 calculate D2E/DX2 analytically ! ! D64 D(10,5,6,1) 179.1907 calculate D2E/DX2 analytically ! ! D65 D(10,5,6,7) 57.0774 calculate D2E/DX2 analytically ! ! D66 D(10,5,6,8) -59.1461 calculate D2E/DX2 analytically ! ! D67 D(4,5,10,11) 56.2496 calculate D2E/DX2 analytically ! ! D68 D(4,5,10,12) 176.065 calculate D2E/DX2 analytically ! ! D69 D(4,5,10,13) -63.7483 calculate D2E/DX2 analytically ! ! D70 D(6,5,10,11) -178.6658 calculate D2E/DX2 analytically ! ! D71 D(6,5,10,12) -58.8505 calculate D2E/DX2 analytically ! ! D72 D(6,5,10,13) 61.3363 calculate D2E/DX2 analytically ! ! D73 D(9,5,10,11) -59.8621 calculate D2E/DX2 analytically ! ! D74 D(9,5,10,12) 59.9532 calculate D2E/DX2 analytically ! ! D75 D(9,5,10,13) -179.86 calculate D2E/DX2 analytically ! ! D76 D(2,20,21,22) 58.0572 calculate D2E/DX2 analytically ! ! D77 D(2,20,21,23) 177.0459 calculate D2E/DX2 analytically ! ! D78 D(2,20,21,24) -62.9975 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -67.3627 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,23) 51.626 calculate D2E/DX2 analytically ! ! D81 D(25,20,21,24) 171.5826 calculate D2E/DX2 analytically ! ! D82 D(29,20,21,22) 176.1054 calculate D2E/DX2 analytically ! ! D83 D(29,20,21,23) -64.9059 calculate D2E/DX2 analytically ! ! D84 D(29,20,21,24) 55.0507 calculate D2E/DX2 analytically ! ! D85 D(2,20,25,26) -58.1745 calculate D2E/DX2 analytically ! ! D86 D(2,20,25,27) 62.7526 calculate D2E/DX2 analytically ! ! D87 D(2,20,25,28) -177.2362 calculate D2E/DX2 analytically ! ! D88 D(21,20,25,26) 67.3352 calculate D2E/DX2 analytically ! ! D89 D(21,20,25,27) -171.7377 calculate D2E/DX2 analytically ! ! D90 D(21,20,25,28) -51.7265 calculate D2E/DX2 analytically ! ! D91 D(29,20,25,26) -176.1157 calculate D2E/DX2 analytically ! ! D92 D(29,20,25,27) -55.1886 calculate D2E/DX2 analytically ! ! D93 D(29,20,25,28) 64.8226 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 0.019392 -0.048304 -0.036594 2 6 0 -0.015663 -0.021066 1.502432 3 6 0 1.427709 0.007009 2.038585 4 6 0 2.286508 1.129196 1.445032 5 6 0 2.300142 1.086462 -0.086833 6 6 0 0.866012 1.083285 -0.630096 7 1 0 0.890490 0.992768 -1.720745 8 1 0 0.398860 2.047468 -0.406090 9 1 0 2.760577 0.125058 -0.351313 10 6 0 3.152046 2.203212 -0.693107 11 1 0 4.176199 2.173316 -0.310528 12 1 0 3.198912 2.105314 -1.780841 13 1 0 2.736365 3.183602 -0.455892 14 8 0 1.803235 2.423435 1.841174 15 1 0 1.795006 2.466554 2.803218 16 1 0 3.318217 1.012965 1.805774 17 1 0 1.916152 -0.951404 1.819196 18 1 0 1.435454 0.109327 3.127809 19 1 0 -0.502513 0.914845 1.806788 20 6 0 -0.840438 -1.187736 2.103019 21 6 0 -0.881746 -1.150692 3.638501 22 1 0 -1.302416 -0.204313 3.994306 23 1 0 -1.513141 -1.955102 4.023744 24 1 0 0.104142 -1.269696 4.089697 25 6 0 -2.278284 -1.226121 1.563860 26 1 0 -2.798397 -0.285503 1.772808 27 1 0 -2.318088 -1.397993 0.487863 28 1 0 -2.844969 -2.028354 2.043044 29 1 0 -0.347686 -2.123562 1.804920 30 1 0 0.423042 -1.015980 -0.365132 31 1 0 -0.992521 0.017117 -0.440713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.508543 1.539991 0.000000 4 C 2.953224 2.574177 1.532692 0.000000 5 C 2.547948 3.019162 2.538456 1.532521 0.000000 6 C 1.532809 2.558245 2.931848 2.515168 1.533582 7 H 2.163102 3.498263 3.923377 3.462603 2.159992 8 H 2.161662 2.844841 3.346408 2.798766 2.154143 9 H 2.764634 3.341442 2.738994 2.111845 1.098293 10 C 3.913292 4.449965 3.906250 2.544465 1.529849 11 H 4.721195 5.066937 4.214904 2.782644 2.179652 12 H 4.217798 5.063089 4.704047 3.491639 2.171522 13 H 4.242991 4.656027 4.245673 2.834866 2.173589 14 O 3.580168 3.065734 2.453387 1.437197 2.398254 15 H 4.188298 3.340482 2.601717 1.968443 3.242254 16 H 3.924648 3.503712 2.154106 1.099122 2.150312 17 H 2.803078 2.167436 1.097844 2.146173 2.816610 18 H 3.470378 2.182795 1.094046 2.143867 3.469352 19 H 2.144317 1.097991 2.145613 2.820540 3.386758 20 C 2.572072 1.549863 2.564383 3.947013 4.453164 21 C 3.941272 2.566893 3.038681 4.477391 5.385850 22 H 4.244957 2.810470 3.364979 4.599719 5.594659 23 H 4.740346 3.512826 4.054545 5.531725 6.378800 24 H 4.304097 2.875303 2.754789 4.184693 5.274210 25 C 3.037765 2.564251 3.934509 5.137992 5.388396 26 H 3.357101 2.808315 4.244546 5.288200 5.597825 27 H 2.749641 2.868177 4.290661 5.339022 5.275494 28 H 4.055867 3.510903 4.732706 6.054733 6.380488 29 H 2.798681 2.149937 2.783157 4.201063 4.570993 30 H 1.098758 2.161045 2.798878 3.369121 2.832175 31 H 1.091585 2.175206 3.464756 3.942687 3.479994 6 7 8 9 10 6 C 0.000000 7 H 1.094672 0.000000 8 H 1.094558 1.755679 0.000000 9 H 2.141331 2.474973 3.045713 0.000000 10 C 2.546401 2.763304 2.772484 2.142147 0.000000 11 H 3.499662 3.765407 3.780643 2.490183 1.093686 12 H 2.794849 2.563236 3.119868 2.481351 1.093136 13 H 2.817782 3.131591 2.599464 3.060426 1.090975 14 O 2.963370 3.945526 2.676531 3.317535 2.879300 15 H 3.816294 4.843184 3.524842 4.045490 3.759680 16 H 3.457126 4.281426 3.805941 2.398409 2.772852 17 H 3.352877 4.166890 4.030795 2.565723 4.217903 18 H 3.923609 4.958420 4.161654 3.722967 4.682995 19 H 2.799935 3.793418 2.644265 3.991105 4.611417 20 C 3.942008 4.729892 4.277620 4.551317 5.937742 21 C 5.125059 6.037943 5.312899 5.550916 6.803159 22 H 5.267359 6.237278 5.227651 5.958254 6.900017 23 H 6.045692 6.889596 6.268951 6.460098 7.829702 24 H 5.328546 6.284769 5.594867 5.359529 6.650265 25 C 4.475868 5.074764 4.665210 5.557310 6.807548 26 H 4.590797 5.238967 4.518053 5.965119 6.905230 27 H 4.188683 4.570411 4.477964 5.368123 6.654753 28 H 5.531669 6.103027 5.756128 6.464695 7.833062 29 H 4.205501 4.865687 4.779476 4.400788 6.099937 30 H 2.161792 2.468048 3.063817 2.601198 4.232993 31 H 2.150982 2.477116 2.461598 3.755714 4.692563 11 12 13 14 15 11 H 0.000000 12 H 1.766787 0.000000 13 H 1.764916 1.769786 0.000000 14 O 3.212995 3.894625 2.593278 0.000000 15 H 3.930837 4.807810 3.467291 0.963045 0.000000 16 H 2.561500 3.751169 3.188314 2.070229 2.329804 17 H 4.405385 4.893799 4.790307 3.376799 3.558849 18 H 4.857355 5.584675 4.897596 2.673162 2.406482 19 H 5.287449 5.290448 4.556019 2.755631 2.946059 20 C 6.502963 6.499607 6.200818 4.483094 4.559570 21 C 7.226802 7.524799 6.974301 4.818080 4.576807 22 H 7.362060 7.677802 6.898838 4.602836 4.259840 23 H 8.258229 8.507857 8.033163 5.910461 5.655489 24 H 6.913607 7.445234 6.886424 4.645642 4.298094 25 C 7.531922 7.230848 6.976515 5.482241 5.635916 26 H 7.683168 7.369677 6.901839 5.340228 5.452972 27 H 7.454357 6.917909 6.886885 5.781009 6.100257 28 H 8.514114 8.260618 8.034952 6.439331 6.504724 29 H 6.588157 6.581750 6.541302 5.030205 5.163031 30 H 4.925523 4.410460 4.795434 4.313038 4.903954 31 H 5.601947 4.870792 4.891978 4.337468 4.928806 16 17 18 19 20 16 H 0.000000 17 H 2.413444 0.000000 18 H 2.471667 1.751767 0.000000 19 H 3.821990 3.054992 2.479853 0.000000 20 C 4.714431 2.781222 2.812873 2.150068 0.000000 21 C 5.067543 3.343324 2.686609 2.786652 1.536484 22 H 5.255634 3.955809 2.888792 2.584103 2.181172 23 H 6.088583 4.198511 3.709283 3.764685 2.174986 24 H 4.555999 2.922304 2.144603 3.217440 2.201326 25 C 6.032650 4.211171 4.245140 2.792152 1.536088 26 H 6.253005 4.761569 4.462893 2.590960 2.180978 27 H 6.270371 4.461018 4.830156 3.222592 2.199179 28 H 6.876830 4.886533 4.905957 3.768997 2.174484 29 H 4.824588 2.549337 3.148876 3.042350 1.098835 30 H 4.148674 2.646666 3.806827 3.049914 2.778066 31 H 4.961943 3.808622 4.317165 2.469268 2.818754 21 22 23 24 25 21 C 0.000000 22 H 1.095077 0.000000 23 H 1.092771 1.763671 0.000000 24 H 1.090740 1.767072 1.757765 0.000000 25 C 2.502028 2.811313 2.677291 3.472421 0.000000 26 H 2.811212 2.679478 3.083205 3.842049 1.094960 27 H 3.471420 3.840782 3.668892 4.342449 1.090364 28 H 2.677689 3.084480 2.387949 3.669006 1.092853 29 H 2.143296 3.064056 2.511941 2.480613 2.142597 30 H 4.213039 4.758225 4.888046 4.473429 3.326009 31 H 4.244530 4.451343 4.908367 4.835615 2.686474 26 27 28 29 30 26 H 0.000000 27 H 1.766186 0.000000 28 H 1.764292 1.758849 0.000000 29 H 3.063572 2.478624 2.510417 0.000000 30 H 3.934724 2.896089 4.183792 2.555364 0.000000 31 H 2.872707 2.149865 3.712758 3.168783 1.754087 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 -0.201422 1.439248 -0.105341 2 6 0 -0.876124 0.070601 0.099971 3 6 0 -0.062435 -1.007890 -0.639178 4 6 0 1.425821 -1.019515 -0.272976 5 6 0 2.073597 0.354152 -0.478030 6 6 0 1.283311 1.430993 0.275453 7 1 0 1.721893 2.413115 0.072008 8 1 0 1.385280 1.259116 1.351612 9 1 0 1.985851 0.564571 -1.552400 10 6 0 3.559428 0.357677 -0.113706 11 1 0 4.108370 -0.401058 -0.678625 12 1 0 4.008650 1.329233 -0.335571 13 1 0 3.701355 0.150058 0.947886 14 8 0 1.624056 -1.394852 1.100109 15 1 0 1.226460 -2.260439 1.241993 16 1 0 1.941948 -1.747173 -0.915000 17 1 0 -0.148024 -0.849881 -1.722215 18 1 0 -0.470901 -2.003985 -0.444530 19 1 0 -0.838512 -0.160353 1.172738 20 6 0 -2.367688 0.069471 -0.321114 21 6 0 -3.039909 -1.295093 -0.104621 22 1 0 -2.971526 -1.601114 0.944601 23 1 0 -4.100614 -1.244235 -0.362431 24 1 0 -2.597071 -2.084454 -0.713322 25 6 0 -3.181823 1.150128 0.406162 26 1 0 -3.124138 1.017508 1.491529 27 1 0 -2.840321 2.159343 0.174306 28 1 0 -4.235734 1.089868 0.123375 29 1 0 -2.403744 0.292379 -1.396498 30 1 0 -0.305474 1.731455 -1.159408 31 1 0 -0.712725 2.206224 0.479360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0779681 0.6403796 0.5450394 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.8704867755 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 3.47D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272010/Gau-631137.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) = -468.492084385 A.U. after 1 cycles NFock= 1 Conv=0.97D-09 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 417 NOA= 44 NOB= 44 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.10230477D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 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=1111111111111111111111111111111 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=3840474889. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.71D-14 1.04D-09 XBig12= 8.01D+01 1.57D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.71D-14 1.04D-09 XBig12= 7.34D+00 2.98D-01. 93 vectors produced by pass 2 Test12= 1.71D-14 1.04D-09 XBig12= 1.26D-01 2.69D-02. 93 vectors produced by pass 3 Test12= 1.71D-14 1.04D-09 XBig12= 2.69D-04 1.55D-03. 93 vectors produced by pass 4 Test12= 1.71D-14 1.04D-09 XBig12= 3.38D-07 5.48D-05. 58 vectors produced by pass 5 Test12= 1.71D-14 1.04D-09 XBig12= 3.73D-10 1.25D-06. 9 vectors produced by pass 6 Test12= 1.71D-14 1.04D-09 XBig12= 3.20D-13 4.51D-08. 1 vectors produced by pass 7 Test12= 1.71D-14 1.04D-09 XBig12= 2.80D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 533 with 96 vectors. Isotropic polarizability for W= 0.000000 123.01 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12033 -10.21672 -10.17238 -10.16751 -10.16750 Alpha occ. eigenvalues -- -10.16425 -10.15833 -10.15604 -10.15555 -10.15429 Alpha occ. eigenvalues -- -10.14865 -1.02123 -0.83746 -0.79904 -0.74779 Alpha occ. eigenvalues -- -0.73721 -0.68331 -0.67142 -0.61508 -0.60149 Alpha occ. eigenvalues -- -0.55911 -0.55614 -0.50521 -0.47360 -0.45556 Alpha occ. eigenvalues -- -0.44400 -0.43917 -0.43064 -0.41769 -0.41173 Alpha occ. eigenvalues -- -0.39272 -0.38580 -0.38224 -0.38025 -0.35747 Alpha occ. eigenvalues -- -0.35169 -0.34047 -0.33895 -0.32985 -0.32287 Alpha occ. eigenvalues -- -0.31626 -0.30526 -0.29105 -0.27101 Alpha virt. eigenvalues -- -0.00637 0.00978 0.01152 0.01613 0.02879 Alpha virt. eigenvalues -- 0.03492 0.03684 0.04224 0.04717 0.05779 Alpha virt. eigenvalues -- 0.06234 0.06761 0.07024 0.07612 0.08509 Alpha virt. eigenvalues -- 0.08803 0.08913 0.09172 0.09793 0.10244 Alpha virt. eigenvalues -- 0.10921 0.11160 0.12344 0.12867 0.13220 Alpha virt. eigenvalues -- 0.14329 0.14501 0.15144 0.15769 0.15984 Alpha virt. eigenvalues -- 0.16200 0.16893 0.17284 0.17824 0.18295 Alpha virt. eigenvalues -- 0.18642 0.19214 0.19337 0.19807 0.19878 Alpha virt. eigenvalues -- 0.20768 0.21129 0.21490 0.21623 0.22276 Alpha virt. eigenvalues -- 0.22560 0.22975 0.23488 0.23587 0.24374 Alpha virt. eigenvalues -- 0.24401 0.24750 0.25348 0.25954 0.26192 Alpha virt. eigenvalues -- 0.26402 0.27242 0.27587 0.28345 0.28711 Alpha virt. eigenvalues -- 0.29281 0.29520 0.30252 0.30492 0.30942 Alpha virt. eigenvalues -- 0.31202 0.32487 0.32833 0.34056 0.34616 Alpha virt. eigenvalues -- 0.36145 0.37554 0.38337 0.39040 0.41051 Alpha virt. eigenvalues -- 0.42141 0.42328 0.43312 0.43581 0.45162 Alpha virt. eigenvalues -- 0.45653 0.47571 0.47820 0.49838 0.51024 Alpha virt. eigenvalues -- 0.51406 0.52327 0.53639 0.53843 0.54179 Alpha virt. eigenvalues -- 0.55965 0.56427 0.57090 0.57640 0.58298 Alpha virt. eigenvalues -- 0.58810 0.60051 0.60472 0.60959 0.62472 Alpha virt. eigenvalues -- 0.63292 0.63507 0.64024 0.64724 0.65361 Alpha virt. eigenvalues -- 0.66267 0.66753 0.67241 0.67836 0.68440 Alpha virt. eigenvalues -- 0.69059 0.70534 0.70807 0.71204 0.72113 Alpha virt. eigenvalues -- 0.72820 0.73187 0.74616 0.74939 0.75993 Alpha virt. eigenvalues -- 0.76531 0.76779 0.77676 0.78009 0.78175 Alpha virt. eigenvalues -- 0.81444 0.82365 0.84201 0.85746 0.86011 Alpha virt. eigenvalues -- 0.87164 0.89305 0.90451 0.90686 0.92954 Alpha virt. eigenvalues -- 0.93989 0.95667 0.97124 0.98587 0.99384 Alpha virt. eigenvalues -- 0.99884 1.01297 1.03449 1.04981 1.06785 Alpha virt. eigenvalues -- 1.07306 1.08441 1.08780 1.10844 1.12678 Alpha virt. eigenvalues -- 1.13884 1.15248 1.16072 1.17643 1.19733 Alpha virt. eigenvalues -- 1.20952 1.22216 1.22412 1.23182 1.23477 Alpha virt. eigenvalues -- 1.24351 1.27958 1.28517 1.28885 1.30826 Alpha virt. eigenvalues -- 1.31677 1.32075 1.33823 1.34360 1.35647 Alpha virt. eigenvalues -- 1.35726 1.38009 1.38602 1.39830 1.41038 Alpha virt. eigenvalues -- 1.41718 1.42417 1.44876 1.46936 1.48052 Alpha virt. eigenvalues -- 1.48620 1.49530 1.50662 1.51743 1.52278 Alpha virt. eigenvalues -- 1.53323 1.55757 1.56376 1.57732 1.61190 Alpha virt. eigenvalues -- 1.63596 1.65022 1.67310 1.73603 1.77543 Alpha virt. eigenvalues -- 1.78446 1.80028 1.80634 1.82180 1.83152 Alpha virt. eigenvalues -- 1.84540 1.87216 1.87932 1.90091 1.92600 Alpha virt. eigenvalues -- 1.93431 1.96655 1.98145 2.00883 2.01642 Alpha virt. eigenvalues -- 2.02615 2.05093 2.05742 2.07470 2.10509 Alpha virt. eigenvalues -- 2.12596 2.16077 2.17119 2.18921 2.20586 Alpha virt. eigenvalues -- 2.21857 2.24010 2.24320 2.25144 2.26746 Alpha virt. eigenvalues -- 2.27145 2.28155 2.30757 2.31055 2.32913 Alpha virt. eigenvalues -- 2.33886 2.34708 2.35262 2.37032 2.38128 Alpha virt. eigenvalues -- 2.38624 2.39408 2.40304 2.40815 2.41557 Alpha virt. eigenvalues -- 2.42665 2.45874 2.46919 2.47700 2.49693 Alpha virt. eigenvalues -- 2.50859 2.52203 2.54736 2.57185 2.57651 Alpha virt. eigenvalues -- 2.59288 2.61250 2.65537 2.68371 2.69246 Alpha virt. eigenvalues -- 2.69561 2.72432 2.73017 2.75720 2.76976 Alpha virt. eigenvalues -- 2.78712 2.80143 2.81536 2.84280 2.87233 Alpha virt. eigenvalues -- 2.87283 2.89136 2.89844 2.90289 2.92854 Alpha virt. eigenvalues -- 2.95399 2.97255 2.97441 3.02968 3.03839 Alpha virt. eigenvalues -- 3.04629 3.10080 3.10847 3.15807 3.18778 Alpha virt. eigenvalues -- 3.24407 3.24809 3.27912 3.28487 3.29206 Alpha virt. eigenvalues -- 3.31357 3.33102 3.34183 3.36297 3.37323 Alpha virt. eigenvalues -- 3.39899 3.40976 3.42606 3.43267 3.44978 Alpha virt. eigenvalues -- 3.46836 3.47916 3.50965 3.51900 3.53555 Alpha virt. eigenvalues -- 3.54715 3.57306 3.58214 3.58390 3.59937 Alpha virt. eigenvalues -- 3.60844 3.61297 3.62792 3.64445 3.65111 Alpha virt. eigenvalues -- 3.66176 3.68341 3.68987 3.70601 3.71589 Alpha virt. eigenvalues -- 3.73666 3.75361 3.77235 3.77582 3.78414 Alpha virt. eigenvalues -- 3.80194 3.82833 3.83320 3.85400 3.89948 Alpha virt. eigenvalues -- 3.92669 3.93445 3.96082 3.99584 4.01283 Alpha virt. eigenvalues -- 4.03110 4.08636 4.12588 4.17410 4.21871 Alpha virt. eigenvalues -- 4.22755 4.24081 4.25714 4.27488 4.28144 Alpha virt. eigenvalues -- 4.28834 4.30988 4.31469 4.33643 4.36522 Alpha virt. eigenvalues -- 4.39443 4.40097 4.45082 4.50676 4.52604 Alpha virt. eigenvalues -- 4.53937 4.55786 4.61044 4.63858 5.17260 Alpha virt. eigenvalues -- 5.46373 5.82614 6.93445 7.03977 7.09211 Alpha virt. eigenvalues -- 7.20704 7.37471 23.85377 23.88301 23.95808 Alpha virt. eigenvalues -- 23.99654 24.00741 24.01169 24.02558 24.06116 Alpha virt. eigenvalues -- 24.07778 24.17020 50.02784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.563632 -0.769681 0.278067 -0.059073 0.327545 -0.827409 2 C -0.769681 8.206260 -1.732507 0.249030 0.140601 0.200107 3 C 0.278067 -1.732507 7.512093 -0.735251 0.049860 -0.157359 4 C -0.059073 0.249030 -0.735251 5.924290 0.062058 0.201935 5 C 0.327545 0.140601 0.049860 0.062058 5.373342 -0.455438 6 C -0.827409 0.200107 -0.157359 0.201935 -0.455438 6.865554 7 H -0.020755 0.004159 0.000275 0.012892 -0.040403 0.394392 8 H -0.144820 0.020689 0.028756 -0.018655 -0.099917 0.548852 9 H -0.046582 0.007578 -0.019529 -0.018091 0.404686 -0.037253 10 C -0.203292 0.044121 -0.174854 0.132540 -0.064256 0.180371 11 H -0.001293 0.002478 -0.006225 -0.034316 -0.012774 0.025845 12 H -0.000092 0.000879 -0.001129 0.028311 -0.044538 -0.022135 13 H -0.009210 0.000798 0.001838 -0.012351 -0.052065 -0.016416 14 O 0.038330 -0.015088 0.077696 0.078122 0.032851 -0.126967 15 H 0.016316 -0.053696 -0.023056 0.098330 -0.028141 0.014029 16 H 0.014027 -0.011688 0.043321 0.364814 -0.032532 -0.013887 17 H -0.038702 -0.070751 0.491487 -0.065132 0.001019 0.032798 18 H -0.001362 -0.035138 0.377874 0.025580 -0.002606 0.003310 19 H -0.072245 0.550217 -0.073815 0.010428 -0.005319 0.007097 20 C 0.532961 -1.478466 1.013533 -0.299582 0.018850 -0.284542 21 C -0.116286 0.260689 -0.178252 0.040225 0.011034 0.004788 22 H 0.004698 -0.003024 -0.013576 -0.005941 0.000038 0.000437 23 H -0.000180 0.032759 0.004388 0.002540 -0.000664 0.001154 24 H -0.002682 -0.031424 0.007523 0.006232 0.001111 -0.003383 25 C -0.051762 0.053164 -0.086826 -0.058135 0.012311 -0.024956 26 H -0.008018 -0.014431 0.003721 0.000434 0.000160 -0.004143 27 H -0.000369 -0.034846 0.000111 -0.003864 0.000661 0.008968 28 H 0.003597 0.042697 0.000210 0.001561 -0.000603 0.001589 29 H -0.017202 0.042650 -0.034308 0.000435 -0.001185 -0.000321 30 H 0.433001 -0.019020 -0.015297 0.021417 0.005785 -0.085035 31 H 0.426865 -0.062381 0.002356 -0.004137 -0.002597 -0.005744 7 8 9 10 11 12 1 C -0.020755 -0.144820 -0.046582 -0.203292 -0.001293 -0.000092 2 C 0.004159 0.020689 0.007578 0.044121 0.002478 0.000879 3 C 0.000275 0.028756 -0.019529 -0.174854 -0.006225 -0.001129 4 C 0.012892 -0.018655 -0.018091 0.132540 -0.034316 0.028311 5 C -0.040403 -0.099917 0.404686 -0.064256 -0.012774 -0.044538 6 C 0.394392 0.548852 -0.037253 0.180371 0.025845 -0.022135 7 H 0.614742 -0.041610 -0.009126 -0.010330 -0.000292 0.004521 8 H -0.041610 0.562867 0.008630 0.011425 -0.000417 0.000083 9 H -0.009126 0.008630 0.646143 0.006626 -0.007731 -0.008358 10 C -0.010330 0.011425 0.006626 5.542061 0.398246 0.407355 11 H -0.000292 -0.000417 -0.007731 0.398246 0.578503 -0.029474 12 H 0.004521 0.000083 -0.008358 0.407355 -0.029474 0.582802 13 H 0.000003 0.004225 0.007934 0.464826 -0.031167 -0.032300 14 O -0.000145 0.001332 0.006650 -0.013166 -0.000696 -0.000220 15 H 0.000062 -0.000469 -0.000674 -0.005487 0.000157 0.000075 16 H -0.000280 -0.000259 -0.008689 -0.027782 0.004427 -0.000369 17 H -0.000077 -0.000419 -0.002157 0.003359 0.000080 -0.000016 18 H 0.000135 -0.000081 0.000039 0.001785 -0.000023 0.000023 19 H -0.000032 0.001310 -0.000359 0.006090 0.000009 0.000009 20 C 0.004651 -0.005240 -0.002466 -0.034297 0.000038 -0.000071 21 C -0.000308 0.001050 0.000254 0.004180 -0.000028 -0.000015 22 H 0.000001 -0.000001 0.000000 -0.000011 0.000000 0.000000 23 H -0.000001 -0.000000 -0.000000 -0.000003 -0.000000 0.000000 24 H 0.000000 0.000001 -0.000000 0.000061 0.000000 0.000000 25 C -0.000023 -0.000549 -0.000423 -0.002783 -0.000017 -0.000014 26 H 0.000013 0.000030 -0.000000 0.000004 0.000000 0.000000 27 H 0.000011 0.000021 0.000001 0.000048 0.000000 0.000000 28 H -0.000002 -0.000004 -0.000000 -0.000003 0.000000 -0.000000 29 H 0.000026 0.000019 0.000007 0.000268 0.000000 0.000000 30 H -0.007138 0.008092 0.001573 0.004970 -0.000012 0.000040 31 H -0.005970 -0.006345 0.000248 -0.000498 0.000019 -0.000032 13 14 15 16 17 18 1 C -0.009210 0.038330 0.016316 0.014027 -0.038702 -0.001362 2 C 0.000798 -0.015088 -0.053696 -0.011688 -0.070751 -0.035138 3 C 0.001838 0.077696 -0.023056 0.043321 0.491487 0.377874 4 C -0.012351 0.078122 0.098330 0.364814 -0.065132 0.025580 5 C -0.052065 0.032851 -0.028141 -0.032532 0.001019 -0.002606 6 C -0.016416 -0.126967 0.014029 -0.013887 0.032798 0.003310 7 H 0.000003 -0.000145 0.000062 -0.000280 -0.000077 0.000135 8 H 0.004225 0.001332 -0.000469 -0.000259 -0.000419 -0.000081 9 H 0.007934 0.006650 -0.000674 -0.008689 -0.002157 0.000039 10 C 0.464826 -0.013166 -0.005487 -0.027782 0.003359 0.001785 11 H -0.031167 -0.000696 0.000157 0.004427 0.000080 -0.000023 12 H -0.032300 -0.000220 0.000075 -0.000369 -0.000016 0.000023 13 H 0.530675 -0.002251 -0.000711 0.000250 -0.000027 0.000001 14 O -0.002251 8.158743 0.224175 -0.052749 0.005366 -0.011584 15 H -0.000711 0.224175 0.501085 -0.009467 0.000291 0.002607 16 H 0.000250 -0.052749 -0.009467 0.657408 -0.006394 -0.011363 17 H -0.000027 0.005366 0.000291 -0.006394 0.574954 -0.040339 18 H 0.000001 -0.011584 0.002607 -0.011363 -0.040339 0.621086 19 H -0.000041 -0.001855 0.001857 -0.000245 0.008044 -0.006488 20 C -0.000406 0.051170 0.002830 0.009729 -0.016462 -0.028428 21 C 0.000029 -0.009435 -0.002657 -0.002366 -0.002889 0.004256 22 H 0.000000 0.000191 0.000057 0.000014 0.000207 0.000748 23 H -0.000000 -0.000026 -0.000003 -0.000002 -0.000244 0.000054 24 H 0.000000 0.000183 -0.000048 0.000068 0.000569 -0.002590 25 C 0.000066 0.005567 -0.000609 0.001030 -0.002440 -0.004038 26 H -0.000000 0.000016 0.000003 0.000000 0.000033 0.000027 27 H 0.000000 0.000009 0.000000 0.000001 0.000013 0.000006 28 H -0.000000 -0.000003 -0.000001 -0.000001 -0.000028 -0.000029 29 H 0.000000 0.000066 0.000023 0.000003 0.005391 0.000284 30 H 0.000012 -0.000737 0.000066 -0.000275 0.001295 -0.000188 31 H 0.000039 0.000579 -0.000002 0.000161 0.000030 -0.000409 19 20 21 22 23 24 1 C -0.072245 0.532961 -0.116286 0.004698 -0.000180 -0.002682 2 C 0.550217 -1.478466 0.260689 -0.003024 0.032759 -0.031424 3 C -0.073815 1.013533 -0.178252 -0.013576 0.004388 0.007523 4 C 0.010428 -0.299582 0.040225 -0.005941 0.002540 0.006232 5 C -0.005319 0.018850 0.011034 0.000038 -0.000664 0.001111 6 C 0.007097 -0.284542 0.004788 0.000437 0.001154 -0.003383 7 H -0.000032 0.004651 -0.000308 0.000001 -0.000001 0.000000 8 H 0.001310 -0.005240 0.001050 -0.000001 -0.000000 0.000001 9 H -0.000359 -0.002466 0.000254 0.000000 -0.000000 -0.000000 10 C 0.006090 -0.034297 0.004180 -0.000011 -0.000003 0.000061 11 H 0.000009 0.000038 -0.000028 0.000000 -0.000000 0.000000 12 H 0.000009 -0.000071 -0.000015 0.000000 0.000000 0.000000 13 H -0.000041 -0.000406 0.000029 0.000000 -0.000000 0.000000 14 O -0.001855 0.051170 -0.009435 0.000191 -0.000026 0.000183 15 H 0.001857 0.002830 -0.002657 0.000057 -0.000003 -0.000048 16 H -0.000245 0.009729 -0.002366 0.000014 -0.000002 0.000068 17 H 0.008044 -0.016462 -0.002889 0.000207 -0.000244 0.000569 18 H -0.006488 -0.028428 0.004256 0.000748 0.000054 -0.002590 19 H 0.610308 -0.118239 -0.003687 0.003896 -0.000332 -0.000004 20 C -0.118239 6.032436 0.028952 -0.043187 -0.056274 -0.025254 21 C -0.003687 0.028952 5.438961 0.423886 0.409329 0.422920 22 H 0.003896 -0.043187 0.423886 0.562601 -0.030724 -0.034385 23 H -0.000332 -0.056274 0.409329 -0.030724 0.571134 -0.028323 24 H -0.000004 -0.025254 0.422920 -0.034385 -0.028323 0.578038 25 C -0.005434 0.181289 -0.140281 0.004252 -0.019294 0.002057 26 H 0.004225 -0.033053 -0.000779 0.003034 -0.000339 -0.000293 27 H -0.000029 -0.018927 0.002420 -0.000269 0.000261 -0.000405 28 H -0.000359 -0.066912 -0.016569 -0.000288 0.004014 0.000299 29 H 0.009141 0.357522 -0.034054 0.008313 -0.005234 -0.007776 30 H 0.008303 -0.022049 0.001856 0.000023 -0.000027 0.000011 31 H -0.006945 -0.004579 -0.003873 0.000036 -0.000025 0.000027 25 26 27 28 29 30 1 C -0.051762 -0.008018 -0.000369 0.003597 -0.017202 0.433001 2 C 0.053164 -0.014431 -0.034846 0.042697 0.042650 -0.019020 3 C -0.086826 0.003721 0.000111 0.000210 -0.034308 -0.015297 4 C -0.058135 0.000434 -0.003864 0.001561 0.000435 0.021417 5 C 0.012311 0.000160 0.000661 -0.000603 -0.001185 0.005785 6 C -0.024956 -0.004143 0.008968 0.001589 -0.000321 -0.085035 7 H -0.000023 0.000013 0.000011 -0.000002 0.000026 -0.007138 8 H -0.000549 0.000030 0.000021 -0.000004 0.000019 0.008092 9 H -0.000423 -0.000000 0.000001 -0.000000 0.000007 0.001573 10 C -0.002783 0.000004 0.000048 -0.000003 0.000268 0.004970 11 H -0.000017 0.000000 0.000000 0.000000 0.000000 -0.000012 12 H -0.000014 0.000000 0.000000 -0.000000 0.000000 0.000040 13 H 0.000066 -0.000000 0.000000 -0.000000 0.000000 0.000012 14 O 0.005567 0.000016 0.000009 -0.000003 0.000066 -0.000737 15 H -0.000609 0.000003 0.000000 -0.000001 0.000023 0.000066 16 H 0.001030 0.000000 0.000001 -0.000001 0.000003 -0.000275 17 H -0.002440 0.000033 0.000013 -0.000028 0.005391 0.001295 18 H -0.004038 0.000027 0.000006 -0.000029 0.000284 -0.000188 19 H -0.005434 0.004225 -0.000029 -0.000359 0.009141 0.008303 20 C 0.181289 -0.033053 -0.018927 -0.066912 0.357522 -0.022049 21 C -0.140281 -0.000779 0.002420 -0.016569 -0.034054 0.001856 22 H 0.004252 0.003034 -0.000269 -0.000288 0.008313 0.000023 23 H -0.019294 -0.000339 0.000261 0.004014 -0.005234 -0.000027 24 H 0.002057 -0.000293 -0.000405 0.000299 -0.007776 0.000011 25 C 5.457363 0.423364 0.425080 0.407051 -0.030979 -0.001449 26 H 0.423364 0.561992 -0.033447 -0.031466 0.008407 0.000176 27 H 0.425080 -0.033447 0.570676 -0.028221 -0.007716 0.000512 28 H 0.407051 -0.031466 -0.028221 0.574597 -0.005331 -0.000237 29 H -0.030979 0.008407 -0.007716 -0.005331 0.646835 0.004862 30 H -0.001449 0.000176 0.000512 -0.000237 0.004862 0.600987 31 H 0.001074 0.000837 -0.001895 0.000141 0.000109 -0.042485 31 1 C 0.426865 2 C -0.062381 3 C 0.002356 4 C -0.004137 5 C -0.002597 6 C -0.005744 7 H -0.005970 8 H -0.006345 9 H 0.000248 10 C -0.000498 11 H 0.000019 12 H -0.000032 13 H 0.000039 14 O 0.000579 15 H -0.000002 16 H 0.000161 17 H 0.000030 18 H -0.000409 19 H -0.006945 20 C -0.004579 21 C -0.003873 22 H 0.000036 23 H -0.000025 24 H 0.000027 25 C 0.001074 26 H 0.000837 27 H -0.001895 28 H 0.000141 29 H 0.000109 30 H -0.042485 31 H 0.613005 Mulliken charges: 1 1 C -0.248025 2 C 0.473263 3 C -0.641127 4 C 0.053354 5 C 0.401126 6 C -0.426239 7 H 0.100609 8 H 0.121402 9 H 0.071069 10 C -0.671572 11 H 0.114663 12 H 0.114664 13 H 0.146246 14 O -0.446127 15 H 0.263059 16 H 0.083095 17 H 0.121142 18 H 0.106850 19 H 0.074491 20 C 0.304475 21 C -0.543350 22 H 0.118972 23 H 0.116061 24 H 0.117466 25 C -0.543654 26 H 0.119492 27 H 0.121189 28 H 0.114299 29 H 0.059746 30 H 0.100968 31 H 0.102392 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044665 2 C 0.547755 3 C -0.413134 4 C 0.136449 5 C 0.472195 6 C -0.204228 10 C -0.295999 14 O -0.183068 20 C 0.364220 21 C -0.190850 25 C -0.188675 APT charges: 1 1 C 0.081779 2 C 0.058396 3 C 0.021253 4 C 0.473742 5 C 0.076633 6 C 0.084322 7 H -0.056047 8 H -0.020596 9 H -0.055512 10 C 0.064431 11 H -0.034595 12 H -0.031588 13 H 0.001699 14 O -0.598134 15 H 0.235576 16 H -0.105047 17 H -0.031472 18 H -0.048102 19 H -0.041896 20 C 0.141715 21 C 0.037080 22 H -0.019535 23 H -0.033376 24 H -0.017348 25 C 0.037758 26 H -0.018876 27 H -0.013260 28 H -0.034608 29 H -0.069249 30 H -0.045678 31 H -0.039467 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003367 2 C 0.016500 3 C -0.058321 4 C 0.368696 5 C 0.021122 6 C 0.007679 10 C -0.000052 14 O -0.362558 20 C 0.072466 21 C -0.033178 25 C -0.028986 Electronic spatial extent (au): = 2270.8862 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8437 Y= -0.6849 Z= -0.9987 Tot= 1.4759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6627 YY= -69.1503 ZZ= -73.4589 XY= 0.4144 XZ= -2.4171 YZ= -0.3919 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5721 YY= 3.9403 ZZ= -0.3683 XY= 0.4144 XZ= -2.4171 YZ= -0.3919 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0927 YYY= -18.8488 ZZZ= 3.4938 XYY= 7.8213 XXY= 1.3857 XXZ= -6.0951 XZZ= -0.0615 YZZ= -3.0795 YYZ= 5.4557 XYZ= 2.0395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2316.7402 YYYY= -617.5847 ZZZZ= -248.0965 XXXY= -3.3144 XXXZ= 5.0459 YYYX= -22.5831 YYYZ= -24.7307 ZZZX= 3.1124 ZZZY= -10.0346 XXYY= -499.5775 XXZZ= -428.7851 YYZZ= -145.4095 XXYZ= 2.5784 YYXZ= 2.6760 ZZXY= -1.9604 N-N= 6.878704867755D+02 E-N=-2.464076429663D+03 KE= 4.662928504285D+02 Exact polarizability: 144.070 1.455 119.723 -1.156 1.356 105.228 Approx polarizability: 169.398 0.918 168.795 0.079 -0.785 170.320 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 --- -12.1495 -2.8929 -0.0003 0.0006 0.0009 7.2464 Low frequencies --- 45.9423 73.7016 142.1847 Diagonal vibrational polarizability: 43.6856768 19.2839871 7.1045988 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 -- 45.9416 73.7012 142.1843 Red. masses -- 2.5641 3.0014 3.8884 Frc consts -- 0.0032 0.0096 0.0463 IR Inten -- 0.1226 0.1418 2.3881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.07 0.00 0.03 -0.17 -0.02 0.01 -0.13 2 6 -0.00 -0.02 -0.00 0.02 0.03 -0.10 -0.03 0.04 0.05 3 6 0.01 0.02 -0.06 0.01 0.05 -0.12 -0.04 -0.05 0.17 4 6 0.01 0.01 -0.06 -0.01 0.01 -0.05 0.02 -0.02 -0.02 5 6 -0.00 0.03 0.02 0.04 0.00 0.02 -0.01 0.01 0.02 6 6 -0.02 -0.02 0.08 -0.01 0.04 -0.09 -0.05 0.03 -0.06 7 1 -0.03 -0.00 0.14 0.00 0.03 -0.12 -0.04 0.02 -0.07 8 1 -0.03 -0.08 0.07 -0.08 0.11 -0.07 -0.11 0.07 -0.04 9 1 0.01 0.09 0.04 0.18 -0.01 0.01 0.06 -0.00 0.01 10 6 -0.00 0.03 0.04 -0.01 -0.03 0.22 -0.04 0.06 0.13 11 1 0.01 0.07 0.00 0.05 -0.05 0.31 0.02 0.01 0.25 12 1 -0.01 0.05 0.10 0.05 -0.05 0.26 -0.04 0.05 0.08 13 1 -0.01 -0.03 0.03 -0.15 -0.02 0.24 -0.12 0.16 0.16 14 8 0.02 -0.08 -0.09 -0.11 -0.03 -0.04 0.27 -0.19 -0.11 15 1 0.02 -0.08 -0.14 -0.15 -0.02 -0.09 0.19 -0.16 -0.12 16 1 0.02 0.06 -0.11 0.02 0.02 -0.03 -0.06 0.07 -0.19 17 1 0.01 0.09 -0.05 0.05 0.10 -0.12 -0.15 -0.22 0.15 18 1 0.02 0.01 -0.12 -0.01 0.04 -0.18 0.00 -0.04 0.35 19 1 0.00 -0.07 -0.01 0.11 0.05 -0.10 -0.05 0.18 0.08 20 6 0.00 -0.05 -0.01 -0.01 -0.01 0.04 -0.03 0.04 0.02 21 6 -0.02 -0.01 0.22 0.05 -0.03 0.12 -0.06 0.05 -0.04 22 1 -0.07 0.20 0.29 0.20 -0.04 0.11 -0.12 0.03 -0.05 23 1 -0.00 -0.06 0.16 0.02 -0.06 0.25 -0.05 0.08 -0.10 24 1 0.01 -0.13 0.40 -0.00 -0.02 0.05 -0.04 0.06 -0.04 25 6 0.01 0.08 -0.20 0.03 -0.04 0.13 -0.04 0.04 0.01 26 1 0.04 0.30 -0.17 0.16 -0.04 0.13 -0.12 -0.01 0.00 27 1 -0.01 0.04 -0.41 -0.03 -0.03 0.10 -0.00 0.04 0.07 28 1 0.00 0.01 -0.16 0.00 -0.07 0.25 -0.03 0.08 -0.07 29 1 0.01 -0.23 -0.04 -0.13 -0.01 0.04 0.01 0.06 0.02 30 1 -0.01 0.05 0.08 0.05 -0.05 -0.19 0.03 -0.16 -0.18 31 1 -0.03 -0.04 0.10 -0.02 0.07 -0.24 -0.05 0.10 -0.28 4 5 6 A A A Frequencies -- 170.3854 204.9569 217.9364 Red. masses -- 2.1249 1.6320 1.0745 Frc consts -- 0.0363 0.0404 0.0301 IR Inten -- 1.0637 1.4087 1.2266 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.01 0.02 0.01 -0.09 -0.00 0.01 0.02 2 6 -0.00 0.10 0.04 -0.01 0.03 -0.07 0.00 0.00 -0.01 3 6 -0.04 0.07 0.05 -0.00 -0.03 0.02 -0.00 0.00 -0.01 4 6 -0.04 0.01 -0.01 -0.00 -0.02 0.04 -0.01 -0.01 0.01 5 6 0.00 -0.01 0.00 -0.04 0.01 0.06 -0.01 -0.01 0.01 6 6 0.04 0.02 0.01 -0.04 -0.04 0.11 -0.01 -0.01 0.02 7 1 0.08 0.01 0.01 0.02 -0.04 0.26 0.00 -0.01 0.04 8 1 0.04 0.02 0.01 -0.18 -0.16 0.10 -0.01 -0.03 0.02 9 1 -0.00 0.00 0.00 -0.12 0.04 0.07 -0.03 -0.02 0.01 10 6 0.01 -0.10 -0.02 -0.01 0.05 -0.08 -0.01 0.03 -0.02 11 1 -0.06 -0.13 -0.04 0.00 0.21 -0.28 -0.09 -0.32 0.37 12 1 0.07 -0.13 -0.02 -0.11 0.13 0.07 0.08 -0.13 -0.53 13 1 0.01 -0.12 -0.03 0.12 -0.14 -0.13 -0.00 0.57 0.09 14 8 -0.00 -0.04 -0.03 -0.01 -0.04 0.03 -0.01 -0.03 0.00 15 1 -0.10 0.01 -0.02 0.12 -0.12 -0.03 0.08 -0.08 -0.04 16 1 -0.09 0.01 -0.05 0.01 0.00 0.03 0.00 0.00 0.00 17 1 -0.07 0.06 0.05 0.01 -0.11 0.00 0.02 0.02 -0.01 18 1 -0.06 0.09 0.07 -0.02 -0.01 0.09 -0.01 0.01 -0.03 19 1 -0.01 0.13 0.04 -0.02 0.08 -0.06 -0.01 -0.01 -0.02 20 6 0.00 0.01 0.01 -0.01 0.02 -0.04 0.00 0.00 -0.01 21 6 0.14 -0.06 0.04 0.05 0.00 0.01 0.02 -0.00 -0.00 22 1 0.42 -0.15 -0.01 0.36 -0.11 -0.04 0.15 -0.06 -0.03 23 1 0.08 -0.12 0.29 -0.02 0.01 0.32 -0.01 0.01 0.13 24 1 0.05 0.03 -0.14 -0.11 0.07 -0.20 -0.05 0.03 -0.10 25 6 -0.14 -0.05 -0.08 0.04 0.02 0.01 0.02 0.01 -0.00 26 1 -0.45 -0.19 -0.08 0.21 0.10 0.01 0.09 0.06 -0.00 27 1 -0.04 -0.04 0.14 -0.05 0.03 -0.11 -0.02 0.01 -0.07 28 1 -0.07 0.02 -0.38 -0.00 -0.05 0.18 0.00 -0.03 0.06 29 1 0.02 -0.03 -0.00 -0.07 0.02 -0.04 -0.01 0.00 -0.01 30 1 0.04 0.07 0.01 0.17 -0.05 -0.13 -0.01 0.04 0.03 31 1 0.06 0.11 0.01 -0.05 0.06 -0.21 -0.00 -0.01 0.04 7 8 9 A A A Frequencies -- 231.2009 239.1869 252.8591 Red. masses -- 1.2407 1.3902 1.0853 Frc consts -- 0.0391 0.0469 0.0409 IR Inten -- 3.5721 3.7001 111.8575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.00 -0.04 -0.01 0.08 -0.01 0.01 0.01 2 6 -0.00 0.05 0.01 -0.01 -0.03 0.04 0.00 0.00 0.01 3 6 -0.02 0.03 0.04 -0.01 -0.02 0.02 -0.01 0.00 -0.00 4 6 -0.02 0.01 0.00 -0.01 -0.00 -0.02 -0.01 0.01 0.00 5 6 -0.01 0.01 0.01 -0.01 -0.01 -0.04 -0.00 0.00 -0.01 6 6 0.01 0.03 0.01 -0.00 0.02 -0.07 0.00 0.02 -0.02 7 1 0.02 0.02 0.00 -0.04 0.02 -0.17 -0.01 0.02 -0.06 8 1 0.00 0.03 0.01 0.10 0.10 -0.06 0.03 0.06 -0.02 9 1 -0.01 0.01 0.01 0.03 -0.03 -0.05 0.01 0.00 -0.01 10 6 -0.01 -0.07 -0.02 -0.04 -0.01 0.06 -0.01 -0.05 0.02 11 1 -0.07 -0.10 -0.03 0.02 0.05 0.02 -0.02 -0.04 -0.01 12 1 0.05 -0.10 -0.02 -0.04 0.02 0.20 0.03 -0.05 0.07 13 1 0.00 -0.09 -0.02 -0.12 -0.12 0.05 -0.04 -0.11 0.01 14 8 0.02 -0.02 -0.01 0.03 0.02 -0.02 -0.02 0.03 0.01 15 1 -0.12 0.05 0.02 -0.12 0.11 0.06 0.86 -0.41 -0.22 16 1 -0.04 0.02 -0.02 -0.02 -0.01 -0.02 0.00 0.01 0.02 17 1 -0.03 -0.00 0.04 -0.04 -0.03 0.02 -0.01 0.01 -0.00 18 1 -0.02 0.04 0.07 -0.01 -0.02 0.03 -0.01 0.01 0.01 19 1 -0.02 0.07 0.02 -0.04 -0.06 0.03 0.01 -0.02 0.00 20 6 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 6 0.06 -0.03 -0.04 0.02 -0.02 -0.03 0.00 -0.00 -0.01 22 1 -0.16 0.06 0.00 0.38 -0.25 -0.12 0.01 -0.01 -0.01 23 1 0.11 -0.13 -0.28 -0.07 0.07 0.35 0.01 -0.00 -0.01 24 1 0.24 -0.05 0.13 -0.21 0.10 -0.36 0.01 0.00 -0.01 25 6 -0.02 -0.02 0.01 0.05 0.05 -0.03 -0.01 0.00 -0.01 26 1 0.37 0.25 0.02 0.21 0.22 -0.02 0.02 0.03 -0.00 27 1 -0.33 -0.00 -0.35 -0.02 0.03 -0.23 -0.04 0.00 -0.04 28 1 -0.10 -0.33 0.37 0.02 -0.04 0.12 -0.01 -0.03 0.02 29 1 0.00 0.01 -0.00 0.04 -0.01 -0.00 0.01 0.00 0.00 30 1 0.01 0.03 -0.00 -0.16 0.07 0.12 -0.03 0.02 0.02 31 1 -0.01 0.05 -0.01 0.00 -0.07 0.19 -0.00 -0.00 0.04 10 11 12 A A A Frequencies -- 259.7803 309.4915 325.6353 Red. masses -- 2.9023 2.5919 2.4134 Frc consts -- 0.1154 0.1463 0.1508 IR Inten -- 3.1577 0.1149 4.3940 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.04 -0.02 -0.00 -0.01 -0.05 0.01 -0.03 2 6 -0.04 -0.02 -0.05 0.05 -0.01 0.03 0.01 -0.04 -0.00 3 6 -0.01 -0.03 -0.01 -0.04 -0.07 0.05 0.05 0.02 -0.01 4 6 0.01 0.07 -0.07 -0.06 0.02 -0.05 0.02 0.08 0.06 5 6 0.03 0.05 -0.02 -0.12 0.04 -0.02 -0.02 0.10 0.11 6 6 -0.01 -0.08 0.12 -0.07 0.02 0.04 -0.04 0.17 0.01 7 1 -0.00 -0.03 0.37 -0.04 0.02 0.11 -0.11 0.17 -0.16 8 1 -0.13 -0.31 0.09 -0.10 -0.06 0.03 -0.04 0.36 0.04 9 1 0.07 0.18 0.00 -0.12 0.09 -0.01 -0.06 0.08 0.11 10 6 0.02 -0.16 0.05 -0.14 -0.04 0.02 0.02 -0.13 -0.07 11 1 -0.11 -0.34 0.16 -0.17 -0.09 0.06 -0.25 -0.25 -0.18 12 1 0.23 -0.28 -0.04 -0.07 -0.07 0.02 0.21 -0.24 -0.14 13 1 -0.07 -0.08 0.08 -0.21 -0.03 0.03 0.16 -0.20 -0.10 14 8 0.13 0.22 -0.05 -0.06 0.05 -0.05 0.02 -0.08 0.02 15 1 0.06 0.28 0.13 -0.05 0.05 -0.03 -0.13 -0.02 -0.06 16 1 0.01 0.04 -0.05 -0.01 0.05 -0.05 0.08 0.17 -0.00 17 1 -0.05 -0.11 -0.02 -0.18 -0.21 0.04 0.11 0.09 -0.00 18 1 0.05 -0.04 0.07 0.00 -0.06 0.23 0.06 0.00 -0.09 19 1 -0.06 0.00 -0.05 0.05 0.02 0.03 0.02 -0.03 -0.00 20 6 -0.06 -0.01 -0.02 0.11 -0.00 0.00 0.01 -0.07 -0.01 21 6 -0.07 -0.00 0.02 0.15 -0.01 -0.01 -0.10 -0.03 -0.01 22 1 0.05 -0.03 0.00 -0.02 0.09 0.03 -0.05 -0.09 -0.03 23 1 -0.10 0.03 0.15 0.20 -0.11 -0.22 -0.11 0.10 0.08 24 1 -0.16 0.00 -0.05 0.32 -0.03 0.14 -0.23 -0.04 -0.08 25 6 -0.03 -0.01 0.01 0.18 0.03 -0.01 0.09 -0.01 -0.01 26 1 0.01 -0.02 0.01 0.01 -0.11 -0.01 0.04 -0.06 -0.01 27 1 -0.03 -0.01 0.01 0.37 -0.01 0.16 0.21 -0.04 0.04 28 1 -0.04 0.00 0.05 0.21 0.24 -0.16 0.09 0.12 -0.05 29 1 -0.10 -0.01 -0.02 0.15 -0.00 -0.00 0.01 -0.08 -0.01 30 1 0.14 -0.07 -0.06 0.01 -0.04 -0.03 -0.04 -0.06 -0.05 31 1 -0.02 -0.00 -0.12 -0.07 -0.01 -0.05 -0.12 0.01 -0.10 13 14 15 A A A Frequencies -- 347.2533 399.3454 407.9867 Red. masses -- 2.6377 1.9982 2.7819 Frc consts -- 0.1874 0.1878 0.2728 IR Inten -- 2.9806 0.7367 0.5371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 0.07 -0.05 -0.02 -0.06 0.03 0.14 -0.01 2 6 -0.03 0.05 -0.16 -0.00 -0.00 0.07 -0.01 0.12 0.03 3 6 0.04 0.02 -0.05 0.03 0.12 -0.07 -0.04 0.13 0.08 4 6 0.01 -0.06 0.07 0.00 -0.03 0.04 -0.04 -0.00 -0.01 5 6 -0.07 -0.05 -0.01 -0.04 -0.05 -0.00 0.02 -0.04 -0.05 6 6 -0.04 -0.01 -0.03 -0.07 -0.06 -0.01 0.04 -0.06 -0.00 7 1 0.01 -0.04 -0.06 -0.04 -0.07 0.07 0.16 -0.07 0.16 8 1 -0.00 0.00 -0.03 -0.14 -0.12 -0.01 -0.02 -0.22 -0.02 9 1 -0.08 -0.11 -0.02 -0.05 -0.06 -0.01 0.03 -0.04 -0.05 10 6 -0.09 -0.04 0.01 -0.05 -0.02 -0.01 0.00 0.03 0.01 11 1 -0.07 -0.02 -0.01 -0.05 -0.02 -0.02 0.10 0.08 0.05 12 1 -0.08 -0.03 0.06 -0.06 -0.02 -0.00 -0.07 0.07 0.04 13 1 -0.11 -0.09 0.00 -0.04 -0.04 -0.01 -0.05 0.05 0.02 14 8 0.16 -0.02 0.06 0.09 0.01 0.04 -0.01 0.01 -0.01 15 1 0.06 0.04 0.18 0.07 0.04 0.13 0.07 -0.03 -0.02 16 1 0.00 -0.06 0.07 -0.03 -0.06 0.04 -0.14 -0.06 -0.02 17 1 0.23 0.01 -0.07 0.21 0.48 -0.04 -0.07 0.13 0.08 18 1 -0.07 0.05 -0.12 -0.07 0.08 -0.47 -0.13 0.16 0.09 19 1 -0.10 -0.00 -0.16 0.09 -0.02 0.07 -0.01 0.20 0.05 20 6 -0.03 0.03 -0.14 0.00 -0.01 0.11 0.00 -0.14 -0.02 21 6 0.04 0.04 0.05 0.05 -0.05 -0.04 -0.14 -0.12 -0.02 22 1 0.05 0.25 0.11 -0.03 -0.18 -0.07 -0.21 -0.17 -0.03 23 1 0.03 -0.07 0.04 0.07 -0.10 -0.14 -0.13 0.07 -0.02 24 1 0.08 -0.06 0.21 0.16 0.06 -0.10 -0.27 -0.17 -0.05 25 6 0.04 -0.04 0.04 0.01 0.09 -0.00 0.15 -0.08 -0.03 26 1 0.07 -0.27 0.01 -0.10 0.21 0.02 0.21 -0.09 -0.03 27 1 0.08 -0.01 0.23 0.10 0.04 -0.09 0.32 -0.14 -0.04 28 1 0.02 0.06 0.07 0.03 0.15 -0.10 0.12 0.12 0.05 29 1 -0.14 0.03 -0.13 0.05 0.00 0.11 0.00 -0.19 -0.03 30 1 -0.17 0.39 0.16 -0.02 -0.17 -0.10 0.05 0.17 -0.00 31 1 -0.00 -0.06 0.33 -0.04 0.07 -0.16 0.14 0.19 0.03 16 17 18 A A A Frequencies -- 436.3738 490.5530 513.0653 Red. masses -- 2.3012 2.2648 2.5437 Frc consts -- 0.2582 0.3211 0.3945 IR Inten -- 0.2722 0.0408 1.6269 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 0.03 0.12 -0.01 0.18 -0.05 0.03 2 6 0.13 0.00 0.04 0.09 0.03 -0.11 -0.02 -0.02 -0.03 3 6 0.04 -0.00 -0.04 0.06 -0.10 -0.05 -0.10 -0.02 -0.07 4 6 0.01 -0.04 -0.01 0.05 -0.03 -0.01 -0.11 -0.01 0.01 5 6 -0.09 -0.01 -0.02 -0.03 0.01 -0.01 -0.07 -0.02 0.07 6 6 0.00 0.01 0.02 0.03 0.04 0.02 0.16 0.09 0.07 7 1 0.08 -0.02 0.05 0.12 0.01 0.08 0.12 0.03 -0.29 8 1 -0.01 -0.03 0.02 -0.01 -0.03 0.01 0.34 0.38 0.10 9 1 -0.12 0.00 -0.02 -0.05 0.01 -0.01 -0.12 0.03 0.08 10 6 -0.14 -0.01 -0.00 -0.05 -0.01 -0.00 -0.09 0.03 0.01 11 1 -0.11 -0.01 0.03 -0.06 -0.02 0.01 -0.01 0.09 0.02 12 1 -0.12 -0.01 0.03 -0.02 -0.02 0.02 -0.21 0.08 -0.02 13 1 -0.20 -0.01 0.01 -0.09 -0.02 0.00 -0.05 0.09 0.01 14 8 0.01 0.01 0.01 -0.01 -0.01 0.02 0.07 0.03 -0.01 15 1 -0.00 0.03 0.05 -0.04 0.00 0.01 0.07 0.05 0.13 16 1 0.06 -0.02 0.01 0.15 -0.00 0.04 -0.10 0.02 -0.03 17 1 0.08 0.11 -0.02 0.04 -0.36 -0.09 -0.00 0.09 -0.06 18 1 -0.05 0.02 -0.13 0.05 -0.05 0.20 -0.14 -0.03 -0.19 19 1 0.20 0.01 0.04 0.26 0.04 -0.11 -0.06 -0.09 -0.04 20 6 0.15 -0.00 0.03 -0.04 -0.03 0.15 -0.06 -0.01 -0.03 21 6 -0.07 0.12 0.02 -0.05 -0.09 -0.02 -0.01 -0.07 -0.00 22 1 -0.07 0.08 0.01 -0.18 -0.30 -0.07 -0.01 -0.04 0.01 23 1 -0.08 0.41 0.12 -0.02 -0.05 -0.16 -0.01 -0.14 -0.03 24 1 -0.34 0.01 -0.04 0.02 0.03 -0.13 0.04 -0.05 0.02 25 6 -0.04 -0.13 -0.03 -0.07 0.09 0.02 -0.00 0.01 0.00 26 1 -0.05 -0.09 -0.03 -0.22 0.29 0.05 0.04 0.01 -0.00 27 1 -0.32 -0.04 -0.05 0.02 0.03 -0.12 0.07 -0.01 -0.01 28 1 -0.02 -0.43 -0.05 -0.03 0.11 -0.13 -0.02 0.10 0.04 29 1 0.22 0.00 0.03 -0.14 -0.04 0.15 -0.10 -0.03 -0.03 30 1 0.09 -0.05 -0.05 0.00 0.35 0.06 0.37 -0.19 -0.04 31 1 -0.03 0.05 -0.10 0.02 -0.03 0.18 0.08 0.05 -0.19 19 20 21 A A A Frequencies -- 578.8458 671.7639 757.2660 Red. masses -- 2.7648 3.3569 2.8986 Frc consts -- 0.5458 0.8925 0.9793 IR Inten -- 3.9841 3.8210 1.0292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.01 -0.02 0.04 0.04 0.05 -0.14 -0.03 2 6 0.03 0.02 -0.02 0.00 0.05 0.08 0.01 0.01 -0.11 3 6 -0.12 -0.04 -0.07 0.21 0.04 0.08 0.04 0.13 0.05 4 6 -0.08 -0.11 -0.06 0.19 -0.11 -0.09 -0.04 0.20 0.07 5 6 0.01 -0.11 0.18 -0.04 -0.13 0.10 -0.02 -0.05 0.13 6 6 -0.08 0.02 0.02 -0.03 -0.04 0.04 0.01 -0.17 -0.07 7 1 -0.02 -0.05 -0.18 0.03 -0.15 -0.38 -0.06 -0.17 -0.24 8 1 -0.16 0.28 0.07 0.07 0.36 0.09 0.03 0.03 -0.04 9 1 0.10 -0.02 0.19 -0.07 -0.03 0.12 0.02 -0.10 0.11 10 6 0.14 0.00 0.02 -0.09 -0.02 -0.01 -0.09 -0.01 0.01 11 1 0.11 0.09 -0.13 -0.10 0.01 -0.06 -0.16 0.04 -0.13 12 1 -0.08 0.06 -0.16 -0.20 0.00 -0.10 -0.23 0.02 -0.13 13 1 0.48 0.07 -0.01 0.06 0.02 -0.02 0.16 0.02 -0.02 14 8 0.04 0.09 -0.07 -0.08 0.09 -0.12 0.01 0.02 -0.05 15 1 0.11 0.11 0.22 0.02 0.05 -0.06 -0.04 0.01 -0.21 16 1 -0.11 -0.12 -0.07 0.23 -0.10 -0.08 -0.11 0.25 -0.05 17 1 -0.17 -0.10 -0.07 0.08 0.02 0.08 0.04 -0.14 0.01 18 1 -0.19 0.01 0.04 0.21 0.04 0.12 0.19 0.12 0.28 19 1 0.15 0.02 -0.03 -0.14 0.08 0.09 0.06 0.02 -0.11 20 6 0.08 -0.01 0.06 -0.07 0.01 -0.08 0.03 -0.01 0.05 21 6 0.02 0.03 -0.00 -0.03 -0.03 -0.00 0.01 0.02 0.01 22 1 -0.06 -0.03 -0.01 0.07 0.05 0.01 -0.08 -0.09 -0.02 23 1 0.04 0.14 -0.05 -0.06 -0.15 0.07 0.03 0.14 -0.05 24 1 -0.04 0.02 -0.03 0.02 -0.04 0.04 -0.02 0.05 -0.06 25 6 0.03 -0.03 -0.02 -0.03 0.04 0.02 0.01 -0.02 0.00 26 1 -0.05 0.02 -0.01 0.07 -0.05 0.00 -0.09 0.08 0.02 27 1 -0.02 -0.02 -0.04 0.02 0.04 0.07 -0.03 -0.02 -0.07 28 1 0.05 -0.10 -0.09 -0.07 0.14 0.12 0.04 -0.10 -0.10 29 1 0.09 -0.01 0.06 -0.05 0.01 -0.07 -0.08 -0.02 0.05 30 1 -0.15 0.17 0.02 0.11 -0.17 -0.04 -0.06 0.15 0.06 31 1 -0.09 -0.02 0.10 -0.02 0.20 -0.17 0.20 -0.24 0.24 22 23 24 A A A Frequencies -- 810.4121 857.8335 870.4528 Red. masses -- 1.7258 2.6258 2.2452 Frc consts -- 0.6678 1.1385 1.0023 IR Inten -- 2.0800 1.1669 9.6523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.07 -0.01 0.09 -0.01 -0.03 -0.03 -0.03 2 6 -0.03 0.07 -0.08 -0.16 -0.02 0.03 0.01 -0.04 -0.11 3 6 -0.01 0.09 -0.04 0.01 -0.09 -0.02 0.08 0.00 0.17 4 6 0.04 -0.03 -0.03 0.05 0.03 0.01 -0.08 -0.05 0.08 5 6 0.02 -0.01 -0.08 0.00 -0.01 0.02 -0.00 -0.04 -0.06 6 6 -0.05 -0.02 0.08 0.06 -0.00 -0.01 0.01 0.09 0.08 7 1 -0.23 -0.02 -0.28 0.17 -0.04 0.03 -0.04 0.11 0.06 8 1 0.25 0.24 0.09 0.04 -0.05 -0.02 0.02 0.08 0.08 9 1 -0.10 0.06 -0.06 0.02 -0.05 0.01 -0.14 -0.06 -0.05 10 6 0.03 0.00 -0.02 -0.03 -0.01 0.00 0.06 -0.02 -0.03 11 1 0.11 -0.04 0.12 -0.03 0.01 -0.03 0.32 0.03 0.16 12 1 0.13 -0.01 0.10 -0.07 0.01 -0.03 -0.03 0.05 0.10 13 1 -0.20 -0.01 0.01 0.03 0.01 -0.00 -0.18 0.06 0.02 14 8 0.01 -0.02 0.05 -0.01 0.01 -0.02 -0.03 0.03 -0.12 15 1 -0.01 -0.02 0.03 -0.02 0.00 -0.08 0.03 0.02 -0.01 16 1 -0.04 -0.12 0.03 0.14 0.08 0.01 -0.26 -0.09 -0.04 17 1 -0.09 -0.25 -0.08 0.07 0.04 -0.01 0.42 0.26 0.17 18 1 -0.04 0.17 0.31 0.15 -0.18 -0.19 0.00 -0.04 -0.22 19 1 -0.00 -0.08 -0.11 -0.20 0.00 0.04 -0.10 0.14 -0.06 20 6 0.01 -0.01 0.05 -0.11 -0.03 0.11 0.01 -0.02 0.02 21 6 0.02 0.03 0.01 0.05 0.18 0.02 0.02 0.02 0.01 22 1 -0.08 -0.09 -0.02 0.02 -0.05 -0.05 -0.05 -0.07 -0.01 23 1 0.05 0.14 -0.07 0.08 0.10 -0.10 0.04 0.08 -0.06 24 1 -0.01 0.07 -0.06 0.23 0.40 -0.14 0.01 0.07 -0.05 25 6 0.03 -0.04 -0.01 0.07 -0.16 -0.05 0.01 0.01 0.02 26 1 -0.07 0.06 0.01 0.01 0.07 -0.02 -0.13 0.09 0.04 27 1 0.03 -0.06 -0.09 0.26 -0.28 -0.28 -0.05 0.01 -0.04 28 1 0.06 -0.07 -0.11 0.09 -0.04 -0.13 0.05 -0.08 -0.11 29 1 -0.11 -0.02 0.05 -0.22 -0.04 0.11 -0.16 -0.02 0.02 30 1 0.26 -0.23 -0.01 0.01 0.03 -0.03 0.03 0.15 0.02 31 1 -0.15 0.12 -0.23 0.09 0.20 -0.06 -0.21 -0.23 0.06 25 26 27 A A A Frequencies -- 889.7634 929.9212 936.7430 Red. masses -- 1.7564 1.1775 2.0640 Frc consts -- 0.8192 0.5999 1.0671 IR Inten -- 0.5342 0.6611 0.2453 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 -0.04 0.00 -0.00 -0.01 0.01 -0.09 -0.05 2 6 -0.00 0.07 -0.02 0.01 -0.01 -0.00 0.11 -0.03 0.01 3 6 -0.04 -0.03 0.06 -0.00 0.02 0.01 0.01 0.13 0.00 4 6 0.06 -0.11 -0.06 0.00 -0.01 -0.01 0.01 -0.06 -0.06 5 6 0.00 0.11 0.02 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 -0.04 -0.06 -0.01 0.00 0.01 0.00 0.03 0.11 0.03 7 1 -0.20 -0.02 -0.19 0.00 0.01 0.01 0.03 0.15 0.24 8 1 -0.02 0.16 0.03 -0.02 0.00 0.00 -0.19 -0.04 0.02 9 1 -0.03 0.26 0.05 0.01 0.02 0.00 0.07 0.02 0.01 10 6 -0.01 0.06 0.00 -0.00 0.00 -0.00 -0.05 -0.03 -0.02 11 1 -0.28 -0.10 -0.05 -0.02 -0.00 -0.01 0.07 0.04 0.01 12 1 0.31 -0.08 0.04 0.01 -0.00 -0.00 -0.19 0.03 -0.04 13 1 -0.05 -0.11 -0.03 -0.00 -0.01 -0.00 -0.04 0.05 -0.00 14 8 -0.02 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.01 0.04 15 1 0.03 -0.01 0.11 0.01 -0.00 0.02 0.03 -0.00 0.14 16 1 0.09 -0.10 -0.03 -0.01 -0.02 -0.01 -0.09 -0.15 -0.04 17 1 -0.03 0.27 0.10 -0.02 0.00 0.01 -0.19 -0.07 -0.01 18 1 -0.19 -0.01 -0.20 -0.02 0.03 0.03 -0.00 0.18 0.27 19 1 -0.05 0.30 0.03 0.02 -0.01 -0.00 0.25 -0.06 0.00 20 6 -0.02 0.00 0.01 -0.01 -0.04 -0.01 -0.12 -0.01 0.01 21 6 0.01 0.01 0.01 0.02 0.00 -0.08 -0.03 0.08 -0.00 22 1 -0.06 -0.07 -0.01 0.15 0.44 0.05 0.13 0.02 -0.03 23 1 0.03 0.07 -0.06 -0.04 0.04 0.18 -0.05 -0.25 0.01 24 1 0.00 0.05 -0.04 -0.16 -0.31 0.20 0.23 0.27 -0.05 25 6 0.00 -0.03 -0.01 -0.02 -0.04 0.07 -0.01 -0.06 -0.05 26 1 0.02 0.00 -0.01 -0.18 0.40 0.12 0.14 -0.09 -0.06 27 1 0.05 -0.05 -0.04 0.22 -0.21 -0.32 0.15 -0.12 -0.05 28 1 0.00 0.00 -0.00 0.02 0.14 -0.14 -0.05 0.12 0.10 29 1 -0.09 -0.04 0.01 -0.03 0.35 0.07 -0.05 -0.04 0.01 30 1 0.01 0.26 0.06 -0.01 0.01 -0.00 -0.21 0.04 0.01 31 1 0.21 -0.21 0.25 0.02 -0.01 0.01 -0.07 -0.29 0.14 28 29 30 A A A Frequencies -- 955.4283 964.3535 966.2817 Red. masses -- 1.4605 1.5671 2.0644 Frc consts -- 0.7855 0.8587 1.1357 IR Inten -- 8.6818 2.7990 13.5593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.07 0.02 -0.01 0.02 -0.05 -0.03 -0.06 2 6 0.01 -0.01 0.05 0.05 0.02 0.02 -0.10 -0.01 -0.02 3 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.02 -0.04 0.01 0.01 4 6 0.01 0.09 -0.01 -0.04 0.00 0.05 0.08 0.02 -0.11 5 6 -0.03 -0.04 -0.00 -0.03 0.01 -0.00 0.07 -0.03 0.00 6 6 -0.01 -0.06 0.06 -0.03 -0.01 -0.02 0.08 0.06 0.05 7 1 0.01 -0.14 -0.26 -0.06 0.01 0.00 0.11 0.05 0.08 8 1 -0.05 0.28 0.12 -0.01 -0.03 -0.02 -0.01 0.04 0.05 9 1 -0.33 0.10 0.05 -0.06 -0.06 -0.01 0.16 0.11 0.02 10 6 0.06 -0.03 -0.05 0.03 0.01 0.00 -0.08 -0.06 -0.02 11 1 0.37 -0.00 0.22 0.01 -0.02 0.02 0.12 0.08 -0.01 12 1 -0.01 0.05 0.16 0.09 -0.01 0.03 -0.37 0.06 -0.09 13 1 -0.32 0.06 0.02 0.00 -0.02 0.00 -0.01 0.11 0.00 14 8 0.01 -0.01 0.04 -0.00 0.01 -0.04 0.01 -0.01 0.08 15 1 -0.06 -0.00 -0.14 0.01 0.01 0.01 -0.03 -0.02 -0.06 16 1 0.06 0.11 0.01 -0.03 0.03 0.02 0.11 -0.02 -0.04 17 1 -0.12 0.06 -0.00 0.11 -0.08 -0.03 -0.23 0.14 0.04 18 1 0.11 -0.09 -0.08 -0.03 0.02 0.03 0.04 -0.04 -0.07 19 1 0.17 0.15 0.07 0.12 -0.05 -0.00 -0.25 0.12 0.01 20 6 -0.01 -0.00 0.01 -0.03 -0.10 -0.02 0.07 -0.06 -0.02 21 6 -0.02 0.01 -0.02 0.09 0.06 0.00 0.09 -0.01 0.01 22 1 0.10 0.11 0.00 -0.12 -0.01 -0.01 -0.20 -0.08 0.01 23 1 -0.04 -0.13 0.06 0.13 0.41 -0.08 0.13 0.46 -0.09 24 1 0.05 0.00 0.04 -0.14 -0.02 -0.06 -0.23 -0.15 -0.04 25 6 -0.01 -0.01 -0.02 -0.12 0.01 -0.01 -0.03 0.06 0.04 26 1 0.09 -0.06 -0.03 0.25 -0.04 -0.03 -0.05 0.05 0.04 27 1 0.05 -0.02 0.02 0.28 -0.12 0.02 -0.04 0.07 0.06 28 1 -0.05 0.07 0.09 -0.24 0.47 0.35 -0.03 0.06 0.03 29 1 0.17 0.02 0.01 0.04 -0.28 -0.06 -0.04 -0.16 -0.04 30 1 -0.05 0.25 -0.00 0.03 -0.07 0.01 -0.15 0.11 -0.01 31 1 0.05 -0.09 0.13 0.04 0.04 -0.02 -0.10 -0.15 0.07 31 32 33 A A A Frequencies -- 1003.2635 1012.0495 1045.2814 Red. masses -- 1.7997 2.0247 1.8358 Frc consts -- 1.0673 1.2218 1.1818 IR Inten -- 33.8073 3.5875 4.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.04 0.09 -0.08 0.05 0.14 0.03 0.01 2 6 0.07 0.03 -0.01 -0.01 0.12 0.02 -0.04 -0.05 0.03 3 6 0.04 -0.07 0.05 -0.05 -0.04 -0.05 0.09 0.04 -0.00 4 6 -0.07 0.06 -0.10 0.09 0.01 0.08 -0.07 -0.01 -0.10 5 6 -0.01 0.01 -0.08 -0.01 -0.04 0.00 -0.06 -0.00 0.03 6 6 -0.09 -0.02 0.01 -0.09 0.08 -0.03 -0.08 0.03 -0.05 7 1 -0.27 0.03 -0.12 -0.33 0.24 0.21 -0.01 0.02 0.06 8 1 0.14 0.03 -0.01 -0.20 -0.08 -0.04 -0.42 0.06 -0.02 9 1 0.35 0.17 -0.08 -0.06 -0.31 -0.04 -0.19 0.16 0.06 10 6 0.00 -0.07 0.06 0.01 -0.07 -0.03 0.05 -0.01 -0.02 11 1 0.09 0.13 -0.13 0.32 0.07 0.09 0.19 0.00 0.10 12 1 -0.37 0.05 -0.22 -0.27 0.07 0.01 0.02 0.02 0.07 13 1 0.39 0.12 0.03 -0.06 0.11 0.02 -0.09 0.03 0.01 14 8 0.01 -0.02 0.08 -0.00 0.02 -0.05 0.00 -0.01 0.05 15 1 -0.04 -0.03 -0.11 -0.03 0.02 -0.14 0.05 -0.01 0.20 16 1 -0.09 0.01 -0.05 0.34 0.15 0.10 -0.17 -0.05 -0.13 17 1 0.14 0.13 0.06 -0.08 0.00 -0.04 0.01 -0.10 -0.02 18 1 0.05 -0.11 -0.18 -0.17 0.01 -0.04 0.26 -0.02 0.09 19 1 0.10 0.16 0.01 -0.10 0.13 0.03 -0.28 -0.25 -0.01 20 6 -0.02 0.00 0.00 -0.01 0.08 0.01 0.00 -0.00 -0.03 21 6 -0.02 0.01 -0.00 -0.00 -0.05 0.01 0.02 -0.00 0.02 22 1 0.04 0.01 -0.01 -0.09 -0.07 0.01 -0.09 -0.10 -0.00 23 1 -0.03 -0.09 0.01 0.01 0.05 -0.01 0.04 0.13 -0.05 24 1 0.05 0.06 -0.00 -0.08 -0.09 0.00 -0.04 0.02 -0.05 25 6 -0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.01 0.01 0.03 26 1 0.03 0.01 -0.00 0.02 0.01 -0.01 -0.11 0.08 0.04 27 1 0.07 -0.05 -0.04 0.07 -0.07 -0.07 -0.06 0.02 -0.03 28 1 -0.02 0.07 0.03 0.02 -0.01 -0.04 0.05 -0.10 -0.09 29 1 -0.05 0.01 0.00 -0.08 0.12 0.02 -0.17 -0.03 -0.03 30 1 0.28 0.05 0.03 0.04 -0.06 0.06 -0.08 -0.04 0.02 31 1 -0.05 0.03 -0.05 0.16 -0.04 0.06 0.38 0.15 0.07 34 35 36 A A A Frequencies -- 1068.7921 1081.9587 1116.4847 Red. masses -- 1.9434 2.4582 1.5144 Frc consts -- 1.3080 1.6955 1.1123 IR Inten -- 4.4781 2.7308 1.5312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.12 -0.10 -0.00 0.02 -0.04 -0.03 2 6 -0.11 0.06 0.04 0.03 0.15 0.03 -0.09 0.01 0.02 3 6 0.07 -0.03 -0.06 0.09 -0.05 -0.02 0.06 0.03 -0.04 4 6 -0.08 -0.04 0.04 -0.08 -0.00 -0.07 -0.01 -0.00 -0.03 5 6 0.16 0.03 -0.00 -0.11 0.05 0.03 -0.10 -0.05 -0.03 6 6 0.01 -0.01 0.04 0.13 -0.02 -0.02 -0.00 0.06 0.02 7 1 -0.27 0.11 -0.00 0.29 -0.09 0.03 -0.07 0.10 0.08 8 1 -0.06 0.15 0.07 0.09 -0.13 -0.03 0.22 -0.15 -0.03 9 1 0.22 0.18 0.03 -0.19 0.25 0.07 -0.10 -0.38 -0.10 10 6 -0.09 -0.01 -0.04 0.06 -0.02 0.02 0.04 0.04 0.05 11 1 -0.03 0.01 -0.00 0.14 0.03 0.04 -0.13 -0.02 -0.06 12 1 -0.14 0.02 -0.02 -0.02 0.02 0.02 0.18 -0.04 -0.02 13 1 -0.16 0.03 -0.02 0.06 0.05 0.03 0.19 -0.08 0.01 14 8 -0.00 -0.01 -0.03 0.00 -0.01 0.03 -0.00 -0.01 0.01 15 1 0.06 -0.00 0.16 0.04 -0.01 0.14 0.06 -0.01 0.20 16 1 -0.27 -0.18 0.05 0.08 0.15 -0.10 -0.01 0.02 -0.06 17 1 0.33 -0.28 -0.11 0.23 -0.10 -0.04 -0.20 -0.04 -0.03 18 1 0.21 -0.08 0.03 -0.02 0.01 -0.01 0.41 -0.10 0.04 19 1 0.08 0.04 0.03 -0.05 0.17 0.03 -0.02 0.31 0.08 20 6 0.03 0.04 0.06 -0.02 0.12 -0.00 0.01 -0.01 0.04 21 6 -0.01 -0.03 -0.02 0.01 -0.06 0.03 -0.00 -0.01 -0.02 22 1 0.03 0.08 0.01 -0.14 -0.12 0.02 0.04 0.08 0.00 23 1 -0.03 -0.01 0.08 0.02 0.10 -0.03 -0.02 0.03 0.05 24 1 -0.05 -0.11 0.06 -0.12 -0.09 -0.02 -0.01 -0.06 0.04 25 6 -0.01 -0.01 -0.04 0.01 -0.06 -0.03 0.00 0.01 -0.02 26 1 0.13 -0.11 -0.05 0.07 0.00 -0.03 0.05 -0.06 -0.02 27 1 0.05 -0.00 0.06 0.12 -0.10 -0.09 -0.01 0.02 0.05 28 1 -0.04 0.03 0.09 0.00 0.07 -0.02 -0.01 -0.01 0.04 29 1 0.31 0.09 0.06 -0.15 0.20 0.02 0.18 0.02 0.04 30 1 -0.07 0.09 0.01 -0.42 -0.28 -0.03 0.23 0.24 0.03 31 1 0.24 0.08 0.07 -0.13 -0.11 -0.01 -0.12 -0.20 0.06 37 38 39 A A A Frequencies -- 1126.1268 1139.8794 1169.7711 Red. masses -- 1.8624 1.8854 1.8668 Frc consts -- 1.3916 1.4433 1.5050 IR Inten -- 5.3650 2.5591 3.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 -0.04 -0.01 0.04 0.02 -0.02 -0.05 2 6 0.07 -0.04 0.00 0.08 0.08 0.03 0.03 0.05 0.11 3 6 -0.02 -0.02 0.01 0.03 -0.06 -0.04 0.02 -0.01 -0.09 4 6 -0.01 0.06 -0.03 -0.08 0.03 -0.02 -0.03 0.00 0.09 5 6 0.09 -0.10 0.01 0.10 -0.01 0.08 -0.02 -0.03 -0.11 6 6 -0.05 0.02 0.02 0.01 -0.02 -0.02 0.00 0.01 0.08 7 1 0.13 -0.08 -0.03 -0.21 0.09 0.06 0.06 -0.05 -0.08 8 1 -0.13 0.09 0.04 0.10 -0.08 -0.04 -0.10 0.19 0.11 9 1 0.11 -0.22 -0.02 0.07 -0.24 0.04 0.01 0.14 -0.07 10 6 -0.04 0.07 -0.03 -0.03 0.02 -0.07 0.00 0.02 0.06 11 1 -0.25 -0.10 -0.00 0.00 -0.06 0.09 -0.15 0.02 -0.11 12 1 0.25 -0.05 0.05 0.05 0.02 0.11 0.05 -0.04 -0.10 13 1 -0.17 -0.15 -0.05 -0.31 -0.03 -0.04 0.24 -0.04 0.01 14 8 0.01 0.00 0.02 -0.00 -0.01 -0.00 0.02 0.01 -0.02 15 1 -0.04 -0.00 -0.14 0.10 -0.00 0.36 -0.09 0.00 -0.37 16 1 -0.25 -0.12 -0.01 0.03 0.18 -0.09 -0.09 -0.27 0.34 17 1 -0.13 0.10 0.04 -0.20 0.07 -0.01 -0.05 -0.15 -0.10 18 1 0.26 -0.16 -0.10 0.16 -0.11 -0.06 0.07 0.00 0.08 19 1 -0.05 -0.03 0.01 -0.06 0.34 0.09 -0.11 0.13 0.13 20 6 -0.02 0.15 -0.02 -0.00 -0.09 -0.08 -0.03 -0.04 -0.10 21 6 0.02 -0.07 0.05 -0.02 0.05 0.00 0.01 0.02 0.02 22 1 -0.20 -0.20 0.02 0.06 -0.02 -0.02 -0.03 -0.07 -0.01 23 1 0.05 0.16 -0.06 -0.01 -0.09 -0.04 0.03 0.03 -0.06 24 1 -0.14 -0.08 -0.05 0.11 0.15 -0.04 0.02 0.08 -0.06 25 6 -0.01 -0.06 -0.03 0.01 0.02 0.07 0.03 0.01 0.06 26 1 0.11 0.00 -0.03 -0.20 0.16 0.09 -0.19 0.14 0.08 27 1 0.16 -0.13 -0.10 -0.10 0.04 -0.05 -0.09 0.02 -0.07 28 1 -0.03 0.14 0.02 0.06 -0.06 -0.11 0.08 -0.09 -0.13 29 1 -0.19 0.25 0.01 -0.20 -0.20 -0.10 -0.19 -0.13 -0.10 30 1 0.03 -0.02 0.00 0.05 -0.08 0.01 -0.24 0.02 -0.01 31 1 -0.22 -0.09 -0.03 -0.07 0.03 -0.04 0.05 -0.12 0.10 40 41 42 A A A Frequencies -- 1186.1983 1190.8698 1245.2725 Red. masses -- 1.7540 1.8331 1.3563 Frc consts -- 1.4541 1.5317 1.2392 IR Inten -- 9.0394 24.7496 5.7012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.02 0.06 -0.06 0.03 -0.01 0.07 2 6 -0.03 -0.03 -0.02 0.05 -0.11 0.06 0.01 0.02 -0.05 3 6 -0.00 0.02 -0.01 0.01 0.04 -0.02 0.00 0.00 -0.03 4 6 0.01 -0.02 0.02 -0.00 -0.03 0.09 0.01 -0.01 0.07 5 6 -0.01 0.03 -0.01 0.01 0.10 -0.03 0.01 0.05 0.01 6 6 0.01 -0.01 0.01 -0.01 -0.06 0.02 -0.03 -0.00 -0.07 7 1 -0.03 0.00 -0.02 -0.15 -0.02 -0.11 0.31 -0.15 -0.03 8 1 0.08 -0.01 -0.00 0.27 -0.01 -0.00 -0.17 -0.03 -0.06 9 1 -0.02 0.03 -0.01 0.01 0.06 -0.03 -0.04 0.36 0.08 10 6 0.00 -0.02 0.01 -0.00 -0.06 0.01 -0.00 -0.03 -0.01 11 1 0.04 0.03 -0.01 0.13 0.07 -0.03 0.09 0.03 0.01 12 1 -0.06 0.01 -0.02 -0.19 0.03 -0.04 -0.09 0.02 0.01 13 1 0.05 0.03 0.01 0.08 0.11 0.03 -0.01 0.07 0.01 14 8 -0.01 -0.01 -0.01 -0.02 -0.02 -0.05 0.00 -0.01 -0.03 15 1 0.04 -0.00 0.13 0.14 0.00 0.50 0.02 -0.00 0.04 16 1 0.04 0.01 0.01 0.11 0.09 0.05 -0.12 -0.25 0.23 17 1 -0.09 0.00 -0.00 -0.33 0.07 0.02 -0.35 0.11 0.02 18 1 0.02 0.02 0.03 0.11 0.02 0.11 0.30 -0.12 -0.03 19 1 -0.26 -0.03 -0.02 0.08 -0.05 0.07 -0.24 0.26 0.01 20 6 0.16 0.05 -0.08 -0.07 0.07 -0.03 0.03 -0.02 0.06 21 6 -0.08 0.01 0.09 0.05 -0.03 0.02 -0.02 0.00 -0.03 22 1 0.00 -0.34 -0.02 -0.17 -0.08 0.02 0.08 0.10 -0.01 23 1 -0.04 -0.26 -0.12 0.07 0.21 -0.04 -0.04 -0.03 0.06 24 1 0.19 0.28 -0.09 -0.14 -0.09 -0.05 0.05 -0.03 0.06 25 6 -0.08 -0.06 0.06 0.03 -0.01 -0.02 -0.01 0.00 -0.03 26 1 0.02 0.29 0.09 -0.00 -0.05 -0.02 0.06 -0.06 -0.03 27 1 0.25 -0.22 -0.18 -0.03 0.01 -0.02 0.02 0.01 0.06 28 1 -0.09 0.31 0.02 0.03 -0.06 -0.04 -0.04 0.05 0.07 29 1 0.36 0.09 -0.08 -0.26 0.17 -0.01 -0.06 -0.05 0.06 30 1 0.03 0.08 -0.01 0.13 0.22 -0.03 0.08 -0.14 0.03 31 1 0.01 -0.00 0.01 0.00 0.02 0.02 -0.25 -0.10 -0.06 43 44 45 A A A Frequencies -- 1260.0282 1276.3511 1293.3388 Red. masses -- 1.4161 1.2133 1.3340 Frc consts -- 1.3247 1.1645 1.3148 IR Inten -- 17.9021 5.2016 15.4571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.06 -0.01 0.01 -0.01 -0.01 0.04 2 6 0.03 0.03 -0.05 -0.04 0.02 0.05 -0.02 0.04 -0.04 3 6 0.00 -0.02 0.01 -0.03 0.01 -0.01 -0.08 -0.00 0.03 4 6 -0.00 0.04 0.02 0.02 0.02 0.01 0.08 0.01 0.01 5 6 0.02 -0.03 -0.10 0.01 0.00 -0.03 0.01 0.01 -0.03 6 6 0.01 -0.01 0.08 -0.07 0.01 -0.00 0.02 0.00 -0.01 7 1 0.01 -0.05 -0.08 0.43 -0.23 -0.11 -0.01 0.03 0.04 8 1 -0.23 0.26 0.14 -0.16 0.07 0.01 -0.12 0.04 0.01 9 1 -0.00 -0.17 -0.13 0.26 0.03 -0.04 -0.33 0.03 0.00 10 6 -0.01 0.01 0.04 -0.00 -0.00 -0.02 -0.00 -0.02 0.04 11 1 -0.11 0.03 -0.09 0.04 0.01 0.00 -0.03 0.04 -0.06 12 1 0.02 -0.03 -0.10 -0.00 0.00 -0.00 -0.06 -0.01 -0.07 13 1 0.12 -0.05 0.01 -0.05 0.01 -0.01 0.12 0.02 0.03 14 8 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 15 1 0.11 -0.01 0.42 0.08 -0.00 0.30 0.05 -0.00 0.20 16 1 0.18 0.27 -0.10 0.14 0.23 -0.13 -0.21 -0.07 -0.13 17 1 -0.12 0.12 0.04 0.33 -0.16 -0.06 0.04 0.02 0.02 18 1 -0.01 -0.01 -0.02 -0.08 0.05 0.04 0.39 -0.24 -0.16 19 1 -0.27 -0.14 -0.07 0.06 -0.01 0.04 0.56 0.01 -0.06 20 6 0.04 -0.01 0.06 -0.03 -0.00 -0.02 -0.03 0.01 -0.05 21 6 -0.02 0.01 -0.03 0.01 -0.00 0.01 0.00 -0.01 0.02 22 1 0.08 0.09 -0.01 -0.02 -0.01 0.01 -0.02 -0.03 0.01 23 1 -0.04 -0.07 0.06 0.02 0.03 -0.02 0.02 0.06 -0.04 24 1 0.04 -0.03 0.06 -0.01 0.02 -0.03 -0.00 0.04 -0.04 25 6 -0.02 0.01 -0.03 0.02 -0.01 0.02 0.01 -0.01 0.03 26 1 0.08 -0.05 -0.04 -0.07 0.05 0.03 -0.07 0.06 0.04 27 1 0.04 0.01 0.07 -0.05 0.00 -0.05 -0.04 -0.01 -0.07 28 1 -0.04 0.02 0.07 0.04 -0.01 -0.05 0.04 -0.02 -0.08 29 1 -0.16 -0.05 0.06 0.19 -0.08 -0.04 0.16 -0.08 -0.08 30 1 -0.37 -0.20 -0.03 0.15 0.06 0.03 -0.13 -0.17 0.01 31 1 0.12 0.06 0.02 -0.35 -0.28 0.01 0.08 0.11 -0.04 46 47 48 A A A Frequencies -- 1322.7183 1340.9271 1349.6021 Red. masses -- 1.3619 1.2369 1.2837 Frc consts -- 1.4039 1.3104 1.3776 IR Inten -- 3.5731 0.9878 4.3712 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 0.01 -0.02 -0.02 -0.00 -0.02 0.01 2 6 0.04 0.03 0.05 -0.03 0.03 -0.03 0.01 -0.02 -0.01 3 6 -0.08 0.01 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.02 4 6 0.07 -0.01 -0.00 -0.02 -0.01 0.00 0.05 -0.00 0.01 5 6 -0.00 0.04 0.03 -0.08 0.02 0.02 -0.03 0.04 0.00 6 6 -0.03 -0.02 0.01 -0.04 0.02 0.05 -0.04 0.02 0.03 7 1 -0.12 0.01 -0.05 0.14 -0.09 -0.06 0.23 -0.12 -0.04 8 1 0.37 -0.16 -0.05 0.24 -0.07 0.01 0.11 0.00 0.02 9 1 -0.10 -0.12 0.01 0.59 -0.08 -0.04 0.22 -0.19 -0.06 10 6 -0.00 -0.02 -0.00 0.01 0.00 -0.05 -0.00 -0.01 -0.02 11 1 0.05 0.01 0.01 0.12 -0.03 0.10 0.08 0.01 0.03 12 1 -0.07 0.02 0.03 0.08 0.01 0.12 0.01 0.00 0.05 13 1 0.02 0.05 0.01 -0.07 0.02 -0.03 -0.00 0.05 -0.00 14 8 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 15 1 -0.01 -0.00 -0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.00 16 1 -0.31 -0.08 -0.23 0.13 -0.10 0.23 -0.25 -0.03 -0.20 17 1 0.28 -0.18 -0.07 -0.16 0.13 0.06 0.08 -0.09 -0.04 18 1 0.17 -0.10 -0.05 0.20 -0.09 -0.03 -0.01 -0.01 -0.02 19 1 -0.29 -0.20 0.01 0.25 -0.20 -0.09 0.04 0.31 0.06 20 6 0.04 0.02 0.03 0.01 0.04 -0.00 0.03 -0.10 -0.02 21 6 -0.02 0.00 -0.04 -0.01 -0.01 -0.01 -0.01 0.01 0.04 22 1 0.06 0.08 -0.02 0.02 0.04 -0.00 0.03 -0.08 0.00 23 1 -0.04 -0.04 0.07 -0.02 0.01 0.02 0.03 0.02 -0.09 24 1 0.04 -0.05 0.07 0.01 -0.02 0.01 0.04 0.09 -0.04 25 6 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.03 -0.04 26 1 0.01 0.04 0.00 0.01 0.03 0.02 0.02 -0.07 -0.04 27 1 0.01 -0.00 0.03 0.03 -0.03 -0.04 -0.01 0.06 0.09 28 1 -0.01 0.06 0.02 0.02 -0.02 -0.06 -0.05 -0.02 0.10 29 1 -0.30 -0.28 -0.03 0.01 -0.25 -0.06 -0.16 0.60 0.13 30 1 -0.19 -0.01 -0.04 -0.24 -0.10 -0.01 -0.13 -0.12 -0.01 31 1 -0.18 -0.17 0.02 0.20 0.07 0.03 0.24 0.11 0.04 49 50 51 A A A Frequencies -- 1355.6725 1367.5815 1373.1235 Red. masses -- 1.2871 1.3650 1.4274 Frc consts -- 1.3938 1.5042 1.5856 IR Inten -- 0.4084 4.0648 0.8710 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.01 0.04 0.03 -0.01 0.02 0.05 0.03 2 6 -0.01 0.06 0.01 0.04 0.02 -0.05 0.03 -0.10 -0.03 3 6 -0.04 0.02 0.03 0.04 -0.02 -0.00 -0.05 0.06 -0.02 4 6 -0.03 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.03 0.04 5 6 -0.01 -0.04 0.01 0.02 0.06 0.02 -0.06 -0.06 -0.01 6 6 0.02 -0.02 -0.01 -0.02 -0.02 0.02 0.04 -0.02 -0.00 7 1 -0.29 0.12 0.01 -0.02 -0.04 -0.06 -0.31 0.15 0.06 8 1 0.06 -0.05 -0.02 0.14 -0.02 0.01 -0.04 0.05 0.02 9 1 0.04 0.21 0.06 -0.08 -0.26 -0.04 0.32 0.30 0.03 10 6 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.02 11 1 -0.01 -0.03 0.03 0.01 0.01 -0.02 0.02 -0.04 0.07 12 1 0.02 0.00 0.01 -0.05 0.01 0.01 0.08 -0.00 0.04 13 1 -0.02 -0.04 -0.01 -0.00 0.05 0.01 -0.01 -0.06 -0.03 14 8 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.01 15 1 -0.00 0.00 0.00 -0.01 -0.00 -0.05 -0.01 -0.00 -0.05 16 1 0.31 0.02 0.23 -0.17 -0.11 -0.01 0.10 0.21 -0.18 17 1 0.07 0.01 0.02 -0.16 0.06 0.02 0.14 -0.15 -0.06 18 1 0.26 -0.12 -0.04 -0.10 0.03 -0.02 0.14 -0.02 0.02 19 1 0.02 -0.33 -0.08 -0.33 -0.03 -0.05 -0.12 0.53 0.11 20 6 -0.00 -0.09 -0.02 -0.12 -0.02 0.02 -0.03 0.04 0.01 21 6 -0.01 -0.00 0.03 0.03 -0.00 0.02 0.01 -0.01 -0.01 22 1 0.02 -0.03 0.02 -0.11 -0.00 0.03 -0.04 0.01 0.00 23 1 0.02 0.08 -0.06 0.03 0.05 0.00 0.00 0.02 0.03 24 1 0.07 0.10 -0.05 -0.07 0.01 -0.07 -0.03 -0.03 -0.00 25 6 0.01 0.01 -0.03 0.03 -0.00 0.02 0.00 -0.01 0.01 26 1 -0.03 -0.03 -0.03 -0.12 -0.02 0.02 -0.02 0.01 0.01 27 1 -0.08 0.07 0.07 -0.07 0.01 -0.06 0.01 -0.02 -0.03 28 1 -0.03 0.05 0.09 0.04 -0.04 -0.01 0.01 0.00 -0.02 29 1 0.02 0.48 0.10 0.70 0.06 0.00 0.15 -0.14 -0.03 30 1 -0.16 -0.05 -0.02 -0.28 -0.16 -0.03 -0.22 -0.22 -0.03 31 1 -0.31 -0.20 -0.03 -0.07 -0.05 -0.00 -0.02 0.05 -0.01 52 53 54 A A A Frequencies -- 1383.0168 1388.1990 1399.5177 Red. masses -- 1.4390 1.6013 1.3496 Frc consts -- 1.6216 1.8181 1.5574 IR Inten -- 0.0532 5.3240 4.4157 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.00 -0.07 -0.06 -0.03 -0.05 -0.01 0.01 2 6 -0.04 -0.06 -0.02 0.09 0.04 0.00 0.06 -0.03 -0.01 3 6 0.01 0.00 0.01 -0.05 -0.02 -0.01 -0.09 0.05 0.03 4 6 -0.02 0.05 -0.04 0.06 0.06 0.03 -0.01 0.02 -0.08 5 6 0.08 -0.06 0.01 -0.02 -0.11 -0.01 -0.01 0.05 0.01 6 6 -0.10 0.05 0.01 -0.03 0.07 0.00 0.02 -0.01 0.01 7 1 0.12 -0.05 -0.01 0.10 0.01 -0.02 0.05 -0.03 -0.01 8 1 0.48 -0.23 -0.08 0.18 -0.22 -0.07 -0.13 0.08 0.03 9 1 -0.35 0.19 0.09 0.06 0.46 0.10 -0.04 -0.32 -0.06 10 6 -0.01 0.01 0.02 -0.01 0.03 -0.00 0.03 -0.01 0.01 11 1 -0.04 -0.01 0.00 0.00 -0.04 0.08 -0.08 -0.01 -0.09 12 1 -0.01 -0.01 -0.07 0.08 -0.02 -0.01 -0.13 0.05 -0.05 13 1 0.02 -0.08 -0.01 0.04 -0.11 -0.04 -0.13 0.03 0.04 14 8 -0.00 -0.02 -0.02 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 15 1 0.04 -0.00 0.16 0.06 -0.00 0.23 0.03 -0.01 0.10 16 1 0.20 -0.06 0.28 -0.09 0.00 -0.03 0.29 -0.27 0.51 17 1 0.10 -0.03 -0.00 0.10 0.07 -0.01 0.39 -0.15 -0.04 18 1 -0.21 0.10 0.04 0.10 -0.06 0.03 0.20 -0.08 -0.02 19 1 0.15 0.28 0.05 -0.36 -0.21 -0.04 -0.20 0.16 0.04 20 6 0.02 0.01 -0.00 -0.05 -0.02 0.01 -0.01 0.01 0.01 21 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 22 1 0.01 -0.01 -0.01 -0.08 -0.04 -0.00 -0.03 -0.01 -0.00 23 1 0.00 -0.03 -0.02 -0.00 -0.04 0.04 -0.01 -0.00 0.04 24 1 -0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.00 -0.02 0.01 25 6 -0.01 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 26 1 0.06 -0.02 -0.01 -0.05 -0.03 0.00 -0.02 0.00 0.00 27 1 0.05 -0.02 -0.02 0.00 0.01 -0.01 0.01 -0.00 0.01 28 1 0.00 -0.03 -0.04 0.00 -0.07 0.03 -0.01 -0.01 0.03 29 1 -0.07 -0.01 -0.01 0.22 0.06 0.02 0.04 -0.02 0.00 30 1 -0.33 -0.15 -0.01 0.21 0.22 0.02 0.14 -0.01 -0.01 31 1 0.05 0.03 -0.02 0.35 0.18 0.02 0.16 0.09 0.05 55 56 57 A A A Frequencies -- 1402.4450 1409.5595 1422.0429 Red. masses -- 1.2380 1.2928 1.2256 Frc consts -- 1.4347 1.5133 1.4602 IR Inten -- 6.5577 1.6101 7.1915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 2 6 0.01 -0.02 -0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 3 6 0.01 -0.00 -0.00 -0.02 0.02 0.01 -0.01 0.01 -0.00 4 6 -0.00 0.01 -0.00 -0.04 -0.03 -0.02 -0.01 -0.01 0.00 5 6 0.01 -0.01 -0.00 0.05 0.02 -0.00 0.01 0.00 -0.00 6 6 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 7 1 0.04 -0.01 0.00 0.06 -0.03 -0.02 0.02 -0.01 -0.00 8 1 0.03 -0.02 -0.00 -0.03 0.01 0.00 0.02 -0.00 -0.00 9 1 -0.03 0.02 0.01 -0.14 -0.10 -0.01 -0.03 0.00 0.00 10 6 -0.00 0.00 0.00 -0.14 -0.01 -0.02 0.00 -0.00 0.00 11 1 0.01 0.00 0.01 0.42 0.20 0.21 -0.02 0.00 -0.02 12 1 0.02 -0.01 -0.01 0.46 -0.22 0.18 -0.02 0.01 -0.02 13 1 0.02 -0.01 -0.00 0.54 0.09 -0.08 -0.02 -0.00 0.01 14 8 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.01 -0.02 0.00 -0.08 -0.01 0.00 -0.05 16 1 0.01 0.01 0.01 0.16 0.06 0.04 0.03 0.05 -0.04 17 1 0.01 0.03 0.00 0.06 -0.06 -0.01 0.02 -0.01 -0.01 18 1 -0.06 0.03 0.03 0.11 -0.05 -0.04 0.04 -0.01 0.01 19 1 -0.02 0.04 0.01 -0.06 0.02 0.00 -0.09 -0.02 0.01 20 6 -0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 21 6 -0.04 -0.09 0.01 0.00 0.00 -0.00 -0.04 -0.08 0.02 22 1 0.21 0.36 0.11 -0.02 -0.01 -0.00 0.22 0.32 0.11 23 1 0.03 0.38 -0.11 -0.00 -0.01 0.02 0.03 0.36 -0.14 24 1 0.25 0.24 -0.18 -0.00 -0.01 0.01 0.23 0.23 -0.17 25 6 0.05 -0.07 -0.04 -0.00 0.00 0.00 -0.05 0.07 0.05 26 1 -0.24 0.33 0.04 0.00 -0.01 -0.00 0.27 -0.33 -0.03 27 1 -0.26 0.11 0.24 0.01 -0.00 -0.01 0.27 -0.13 -0.26 28 1 -0.06 0.29 0.24 0.00 -0.01 -0.00 0.07 -0.28 -0.28 29 1 0.02 -0.08 -0.02 0.02 -0.01 0.00 0.03 0.00 -0.00 30 1 0.01 0.03 0.01 0.05 0.01 0.00 0.04 0.01 -0.01 31 1 0.09 0.07 -0.01 0.03 0.02 0.01 0.01 -0.01 0.02 58 59 60 A A A Frequencies -- 1435.0807 1482.0516 1489.1882 Red. masses -- 1.5020 1.0868 1.0758 Frc consts -- 1.8225 1.4064 1.4057 IR Inten -- 7.1628 4.0683 3.2809 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.02 -0.03 0.02 -0.01 0.02 -0.01 2 6 -0.03 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 3 6 0.01 -0.05 -0.02 -0.03 -0.03 -0.04 -0.01 -0.02 -0.02 4 6 0.08 0.13 -0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.00 5 6 -0.07 -0.02 0.02 0.01 0.01 0.00 -0.01 0.00 0.01 6 6 0.06 -0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.04 -0.04 7 1 -0.26 0.11 -0.03 0.01 -0.01 -0.01 0.09 0.04 0.48 8 1 -0.19 -0.00 0.01 -0.01 0.01 0.01 0.24 0.43 0.02 9 1 0.15 -0.03 0.00 -0.02 -0.04 -0.01 0.01 0.00 0.00 10 6 -0.03 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 11 1 0.13 -0.02 0.15 -0.01 0.04 -0.07 0.13 0.10 0.02 12 1 0.14 -0.03 0.15 0.02 -0.01 0.01 0.05 -0.07 -0.22 13 1 0.20 0.01 -0.05 -0.03 0.07 0.02 -0.07 -0.16 -0.02 14 8 -0.02 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.00 0.00 15 1 0.10 -0.01 0.36 -0.03 0.00 -0.07 -0.01 0.00 -0.00 16 1 -0.31 -0.39 0.25 0.02 0.03 -0.05 -0.03 -0.02 -0.00 17 1 0.10 0.13 0.00 0.23 0.47 0.03 0.10 0.25 0.02 18 1 -0.32 0.13 0.14 0.16 0.02 0.52 0.05 0.02 0.26 19 1 0.04 0.05 0.03 0.01 0.05 0.01 -0.00 -0.02 -0.01 20 6 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 21 6 -0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.00 22 1 0.06 0.07 0.02 -0.23 0.06 0.03 0.12 -0.10 -0.04 23 1 0.01 0.03 -0.06 -0.04 -0.04 0.20 0.01 0.07 -0.05 24 1 0.01 0.04 -0.05 0.05 0.08 -0.08 0.04 -0.06 0.12 25 6 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 26 1 0.05 -0.05 -0.00 0.18 0.09 0.00 -0.21 -0.16 -0.01 27 1 0.02 -0.01 -0.04 -0.04 0.03 0.10 -0.00 -0.03 -0.18 28 1 0.01 -0.02 -0.06 0.03 0.04 -0.16 -0.04 0.02 0.17 29 1 -0.04 0.00 -0.00 -0.00 0.04 0.01 0.01 -0.01 -0.00 30 1 -0.02 -0.02 -0.01 -0.18 0.24 0.10 0.09 -0.14 -0.06 31 1 -0.17 -0.08 -0.02 -0.08 0.14 -0.28 0.04 -0.09 0.16 61 62 63 A A A Frequencies -- 1490.2789 1495.7682 1497.5953 Red. masses -- 1.0603 1.0467 1.0758 Frc consts -- 1.3875 1.3797 1.4216 IR Inten -- 0.5350 11.3073 1.9399 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.04 -0.01 2 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 3 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 4 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 5 6 0.01 0.00 -0.00 0.02 -0.00 -0.02 0.01 -0.00 0.00 6 6 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.02 0.02 7 1 -0.05 -0.02 -0.27 0.07 0.00 0.16 -0.06 -0.01 -0.24 8 1 -0.13 -0.24 -0.01 0.07 0.17 0.01 -0.09 -0.24 -0.02 9 1 -0.02 -0.02 -0.00 -0.08 0.01 -0.02 -0.03 0.01 0.01 10 6 0.00 -0.01 -0.01 0.01 0.00 -0.04 -0.00 -0.01 0.01 11 1 -0.08 -0.03 -0.05 -0.30 -0.41 0.24 -0.02 0.08 -0.13 12 1 -0.01 0.03 0.13 -0.26 0.25 0.53 0.07 -0.03 0.01 13 1 0.02 0.14 0.02 0.36 0.15 -0.04 -0.06 0.12 0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.03 -0.00 -0.00 -0.01 -0.01 0.00 -0.04 16 1 0.03 0.03 -0.02 0.04 0.03 -0.02 0.01 0.03 -0.04 17 1 0.07 0.13 0.01 0.04 0.07 0.01 0.08 0.23 0.02 18 1 0.05 0.01 0.15 0.03 -0.00 0.08 0.08 0.00 0.24 19 1 0.01 0.03 0.01 0.00 -0.01 -0.01 0.05 -0.00 -0.01 20 6 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 21 6 -0.03 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 22 1 0.34 -0.23 -0.09 -0.05 0.01 0.01 -0.09 0.15 0.06 23 1 0.04 0.16 -0.21 -0.01 -0.01 0.05 0.01 -0.15 -0.04 24 1 0.04 -0.17 0.27 0.02 0.02 -0.02 -0.14 0.06 -0.19 25 6 0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 26 1 -0.31 -0.26 -0.01 -0.03 -0.00 0.00 -0.20 0.08 0.01 27 1 -0.02 -0.05 -0.30 0.03 -0.01 -0.00 0.26 -0.06 0.09 28 1 -0.05 0.05 0.25 -0.01 -0.02 0.04 -0.05 -0.25 0.23 29 1 -0.00 -0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.03 -0.01 30 1 -0.11 0.14 0.06 0.07 -0.08 -0.03 0.18 -0.34 -0.13 31 1 -0.03 0.10 -0.16 0.04 -0.05 0.10 0.07 -0.19 0.34 64 65 66 A A A Frequencies -- 1499.7737 1505.9163 1507.0474 Red. masses -- 1.0566 1.0644 1.0625 Frc consts -- 1.4003 1.4221 1.4218 IR Inten -- 0.7197 7.1787 2.9176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.00 0.00 -0.01 -0.01 0.02 -0.01 2 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 3 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 4 6 -0.00 0.00 0.00 0.01 0.02 -0.00 -0.01 -0.01 0.00 5 6 0.01 -0.00 0.00 -0.01 -0.04 -0.00 0.01 0.01 -0.00 6 6 0.00 0.02 0.02 -0.01 -0.00 -0.01 0.00 0.01 0.01 7 1 -0.03 -0.01 -0.18 0.00 0.04 0.18 -0.00 -0.01 -0.09 8 1 -0.06 -0.17 -0.01 0.11 0.13 0.00 -0.04 -0.08 -0.01 9 1 -0.02 0.00 0.00 0.02 0.08 0.02 -0.03 -0.02 -0.01 10 6 -0.00 0.00 0.00 0.00 -0.04 0.00 -0.00 0.01 0.00 11 1 0.00 0.01 -0.01 -0.15 0.20 -0.44 0.03 -0.07 0.13 12 1 0.00 -0.01 -0.02 0.26 -0.07 0.29 -0.08 0.03 -0.07 13 1 -0.01 -0.01 0.00 -0.13 0.60 0.14 0.05 -0.16 -0.04 14 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 0.00 -0.01 0.01 -0.00 0.04 -0.01 0.00 -0.03 16 1 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.01 0.02 -0.02 17 1 0.00 0.05 0.00 -0.01 -0.03 -0.00 0.06 0.15 0.01 18 1 -0.03 0.02 0.05 -0.03 0.01 -0.04 0.07 -0.00 0.16 19 1 0.03 0.01 -0.00 -0.02 -0.01 -0.00 -0.03 -0.00 -0.00 20 6 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.03 -0.00 0.01 21 6 -0.00 -0.01 -0.03 -0.01 0.01 0.00 -0.02 0.02 0.02 22 1 -0.22 -0.13 -0.04 0.11 -0.06 -0.02 0.39 -0.16 -0.07 23 1 -0.09 0.20 0.40 0.02 0.03 -0.08 0.08 0.06 -0.35 24 1 0.35 0.05 0.17 -0.01 -0.05 0.07 -0.13 -0.19 0.18 25 6 0.01 -0.01 0.03 -0.00 -0.01 0.00 -0.02 -0.03 0.00 26 1 0.10 -0.18 -0.01 0.14 0.05 0.00 0.35 0.23 0.01 27 1 -0.30 0.05 -0.21 -0.09 0.04 0.05 -0.11 0.08 0.26 28 1 0.03 0.31 -0.16 0.03 0.07 -0.14 0.08 0.06 -0.33 29 1 -0.01 0.05 0.01 0.02 0.01 0.01 0.06 -0.00 0.01 30 1 0.15 -0.25 -0.10 0.03 -0.05 -0.02 0.10 -0.16 -0.06 31 1 0.10 -0.12 0.27 0.04 -0.03 0.07 0.05 -0.08 0.17 67 68 69 A A A Frequencies -- 1518.5512 2962.0457 2972.8010 Red. masses -- 1.0468 1.0829 1.0805 Frc consts -- 1.4223 5.5976 5.6260 IR Inten -- 16.2171 52.3647 7.3101 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 -0.01 0.03 3 6 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 4 6 -0.00 -0.01 0.00 0.04 -0.05 -0.04 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.01 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 8 1 -0.00 -0.01 -0.00 0.00 -0.00 0.03 0.00 -0.00 0.01 9 1 -0.00 -0.00 -0.00 -0.02 0.04 -0.20 -0.00 0.00 -0.02 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 12 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.01 -0.01 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 14 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.02 0.01 -0.01 -0.45 0.64 0.55 0.00 -0.00 -0.00 17 1 0.02 0.02 -0.00 -0.01 0.03 -0.16 -0.00 0.00 0.00 18 1 0.06 -0.01 0.03 -0.04 -0.10 0.02 -0.01 -0.02 0.00 19 1 -0.03 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.08 -0.37 20 6 0.02 -0.00 0.03 0.00 0.00 -0.00 -0.00 0.02 -0.07 21 6 0.02 0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.01 22 1 0.01 0.28 0.10 -0.00 0.00 -0.00 -0.01 0.02 -0.09 23 1 0.06 -0.33 -0.25 -0.00 -0.00 -0.00 -0.03 0.00 -0.00 24 1 -0.37 0.04 -0.33 -0.00 0.00 0.00 0.01 -0.02 -0.01 25 6 0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 26 1 0.03 -0.29 -0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.09 27 1 -0.35 0.05 -0.32 0.00 0.00 -0.00 0.01 0.02 -0.00 28 1 0.01 0.39 -0.09 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 29 1 -0.07 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.18 0.89 30 1 0.02 -0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 31 1 0.05 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.01 0.01 70 71 72 A A A Frequencies -- 2978.9826 2984.5591 2994.0294 Red. masses -- 1.0741 1.0790 1.0782 Frc consts -- 5.6161 5.6627 5.6947 IR Inten -- 7.0167 17.3494 11.6533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.06 -0.00 0.01 -0.02 -0.01 0.01 -0.02 2 6 0.00 -0.01 0.03 0.00 0.00 -0.00 -0.00 0.01 -0.05 3 6 0.00 0.00 -0.01 0.01 0.00 0.03 0.01 0.00 0.04 4 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 5 6 0.00 -0.00 0.02 -0.00 0.01 -0.07 0.00 -0.01 0.03 6 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 7 1 0.02 0.06 -0.01 0.03 0.05 -0.01 0.00 0.01 -0.00 8 1 -0.01 0.01 -0.06 -0.01 0.02 -0.14 0.00 0.00 -0.01 9 1 -0.02 0.04 -0.19 0.06 -0.17 0.84 -0.02 0.06 -0.31 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 11 1 -0.00 0.01 0.00 0.03 -0.05 -0.04 -0.02 0.03 0.02 12 1 -0.00 -0.01 0.00 0.02 0.05 -0.01 -0.01 -0.03 0.01 13 1 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.00 -0.00 0.01 14 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 0.01 -0.01 -0.01 -0.05 0.08 0.06 0.09 -0.12 -0.10 17 1 0.01 -0.01 0.09 -0.03 0.06 -0.36 -0.04 0.08 -0.49 18 1 -0.01 -0.01 0.00 -0.05 -0.12 0.03 -0.03 -0.09 0.03 19 1 -0.01 0.09 -0.41 0.00 -0.00 0.02 0.02 -0.13 0.62 20 6 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.02 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 22 1 0.00 -0.01 0.04 -0.00 0.00 -0.00 -0.01 0.02 -0.08 23 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 24 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 26 1 0.00 -0.01 0.03 -0.00 0.00 -0.01 -0.01 0.01 -0.08 27 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 29 1 -0.00 0.04 -0.18 0.00 -0.00 0.02 0.01 -0.05 0.24 30 1 0.07 -0.22 0.81 0.02 -0.06 0.22 0.03 -0.09 0.32 31 1 0.06 -0.09 -0.09 0.02 -0.03 -0.03 0.06 -0.08 -0.07 73 74 75 A A A Frequencies -- 3005.5015 3014.1499 3016.8597 Red. masses -- 1.0716 1.0400 1.0572 Frc consts -- 5.7029 5.5667 5.6694 IR Inten -- 74.0474 20.8153 24.6635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.01 2 6 -0.00 0.01 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.02 -0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 6 6 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.05 -0.03 7 1 0.02 0.05 -0.01 -0.01 -0.03 0.01 0.29 0.65 -0.15 8 1 -0.01 0.01 -0.09 -0.00 0.00 -0.02 0.04 -0.10 0.55 9 1 0.01 -0.04 0.19 -0.00 0.00 -0.01 0.01 -0.01 0.07 10 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 11 1 0.02 -0.04 -0.03 0.00 -0.00 -0.00 -0.10 0.15 0.11 12 1 0.01 0.04 -0.01 0.00 0.01 -0.00 -0.09 -0.20 0.05 13 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.03 -0.16 14 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.09 0.12 0.10 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.05 -0.10 0.65 -0.00 0.01 -0.05 -0.00 0.00 -0.00 18 1 0.14 0.33 -0.08 0.02 0.05 -0.01 0.01 0.02 -0.01 19 1 0.02 -0.10 0.46 0.00 0.00 -0.00 0.00 -0.00 0.01 20 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.01 0.02 0.03 -0.03 0.00 0.00 -0.00 22 1 -0.01 0.02 -0.06 0.05 -0.16 0.58 0.00 -0.01 0.04 23 1 -0.00 0.00 0.00 -0.38 0.03 -0.10 -0.03 0.00 -0.01 24 1 0.01 -0.02 -0.02 0.13 -0.21 -0.18 0.01 -0.02 -0.01 25 6 -0.00 -0.00 0.01 -0.02 0.01 0.03 -0.00 -0.00 0.00 26 1 -0.01 0.01 -0.08 -0.03 0.06 -0.47 -0.00 0.00 -0.01 27 1 -0.00 -0.01 0.00 -0.08 -0.21 0.06 0.00 0.01 -0.00 28 1 0.01 -0.00 0.01 0.31 0.02 0.09 0.01 -0.00 0.00 29 1 0.01 -0.04 0.19 0.00 0.00 0.01 0.00 0.00 -0.00 30 1 0.02 -0.07 0.23 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 31 1 0.04 -0.06 -0.05 -0.02 0.02 0.02 0.05 -0.08 -0.06 76 77 78 A A A Frequencies -- 3019.7987 3023.1109 3043.6356 Red. masses -- 1.0410 1.0400 1.0958 Frc consts -- 5.5930 5.6000 5.9811 IR Inten -- 35.1749 60.2468 45.2743 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 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 3 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.07 0.04 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 -0.00 7 1 -0.01 -0.03 0.01 0.09 0.22 -0.05 -0.02 -0.05 0.01 8 1 -0.00 0.00 -0.02 0.02 -0.04 0.24 0.00 -0.01 0.04 9 1 -0.00 0.00 -0.00 -0.01 0.01 -0.05 -0.00 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.05 0.00 0.00 0.00 0.00 -0.00 11 1 0.01 -0.01 -0.01 0.30 -0.44 -0.33 -0.01 0.01 0.01 12 1 0.00 0.01 -0.00 0.22 0.50 -0.11 -0.01 -0.02 0.00 13 1 0.00 -0.00 0.01 0.04 -0.08 0.39 -0.00 0.00 -0.00 14 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 16 1 -0.00 0.00 0.00 0.02 -0.03 -0.02 -0.02 0.03 0.02 17 1 -0.00 0.01 -0.04 -0.00 0.01 -0.04 -0.03 0.04 -0.36 18 1 0.04 0.09 -0.02 0.00 0.01 -0.00 0.34 0.81 -0.16 19 1 0.01 -0.02 0.08 -0.00 0.00 -0.01 -0.00 0.03 -0.14 20 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.01 0.00 0.01 22 1 0.03 -0.12 0.44 0.00 -0.00 0.00 -0.01 0.03 -0.12 23 1 -0.29 0.02 -0.08 0.00 -0.00 0.00 0.09 -0.00 0.03 24 1 0.11 -0.18 -0.15 0.00 -0.00 -0.00 0.03 -0.05 -0.04 25 6 0.02 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 26 1 0.04 -0.08 0.58 -0.00 0.00 -0.01 -0.00 0.00 -0.01 27 1 0.10 0.28 -0.07 0.00 0.00 -0.00 -0.01 -0.03 0.01 28 1 -0.39 -0.03 -0.12 0.01 0.00 0.00 0.01 0.00 0.00 29 1 0.00 -0.02 0.10 -0.00 0.00 -0.01 -0.00 0.01 -0.05 30 1 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.00 -0.00 31 1 0.03 -0.04 -0.03 0.02 -0.04 -0.03 -0.04 0.05 0.04 79 80 81 A A A Frequencies -- 3052.0628 3066.9370 3068.3962 Red. masses -- 1.1011 1.0923 1.0993 Frc consts -- 6.0430 6.0537 6.0980 IR Inten -- 35.6298 46.4814 0.6283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.03 -0.05 -0.06 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.01 -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 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.01 0.05 -0.07 -0.00 0.00 -0.02 -0.00 -0.00 0.00 7 1 -0.25 -0.55 0.11 -0.01 -0.02 0.00 0.00 0.00 -0.00 8 1 0.07 -0.11 0.71 0.02 -0.04 0.23 -0.00 0.00 -0.01 9 1 0.01 -0.03 0.13 0.00 -0.01 0.03 -0.00 0.00 -0.00 10 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 -0.02 0.02 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 12 1 0.01 0.03 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 13 1 -0.01 0.01 -0.06 -0.00 0.00 -0.02 0.00 -0.00 0.00 14 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 0.00 -0.01 0.04 0.00 -0.00 0.03 0.00 -0.00 0.00 18 1 -0.01 -0.03 0.01 -0.02 -0.05 0.01 0.00 0.01 -0.00 19 1 -0.00 -0.01 0.02 0.00 -0.02 0.10 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.05 22 1 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.02 -0.11 0.39 23 1 -0.01 0.00 -0.00 0.02 -0.00 0.01 0.56 -0.04 0.13 24 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.07 0.04 25 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.04 -0.01 0.05 26 1 -0.00 0.00 -0.03 0.01 -0.01 0.10 -0.02 0.06 -0.41 27 1 0.01 0.03 -0.01 -0.05 -0.16 0.04 0.04 0.07 -0.00 28 1 0.00 -0.00 0.00 -0.07 0.00 -0.02 -0.54 -0.04 -0.14 29 1 0.00 -0.00 0.00 0.00 -0.01 0.04 0.00 -0.00 0.00 30 1 0.01 -0.02 0.10 0.03 -0.07 0.20 -0.00 0.00 -0.01 31 1 0.11 -0.16 -0.13 -0.43 0.63 0.49 0.00 -0.01 -0.01 82 83 84 A A A Frequencies -- 3074.8042 3075.9863 3095.3196 Red. masses -- 1.1012 1.0980 1.0979 Frc consts -- 6.1339 6.1212 6.1978 IR Inten -- 37.7342 79.9353 40.3987 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 -0.01 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.02 0.04 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 8 1 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.34 0.47 0.36 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.29 0.63 -0.16 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.01 -0.04 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 18 1 0.00 0.01 -0.00 0.01 0.02 -0.01 0.05 0.12 -0.02 19 1 0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.04 0.00 -0.05 0.05 -0.05 -0.05 22 1 -0.00 0.00 -0.00 0.02 -0.11 0.38 0.03 -0.07 0.20 23 1 0.00 -0.00 0.00 0.54 -0.03 0.12 -0.31 0.01 -0.09 24 1 0.00 -0.00 -0.00 -0.06 0.08 0.05 -0.38 0.64 0.50 25 6 0.00 0.00 -0.00 -0.04 0.01 -0.05 -0.00 -0.01 0.00 26 1 0.00 -0.00 0.00 0.01 -0.05 0.40 -0.00 0.00 -0.03 27 1 -0.00 -0.00 0.00 -0.03 -0.07 0.01 0.04 0.10 -0.02 28 1 -0.00 0.00 -0.00 0.55 0.04 0.14 0.01 0.00 0.01 29 1 -0.00 -0.00 -0.00 0.00 -0.03 0.13 -0.00 -0.01 0.04 30 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 31 1 -0.00 0.00 0.00 0.02 -0.03 -0.03 -0.02 0.03 0.02 85 86 87 A A A Frequencies -- 3100.2653 3100.6093 3829.9639 Red. masses -- 1.0971 1.0998 1.0664 Frc consts -- 6.2129 6.2296 9.2167 IR Inten -- 34.6515 20.5442 21.6766 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 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 -0.01 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 8 1 0.00 -0.00 0.01 0.00 -0.01 0.05 -0.00 0.00 -0.00 9 1 -0.00 0.00 -0.01 0.01 -0.02 0.09 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.01 0.01 0.02 -0.09 0.00 0.00 -0.00 11 1 0.02 -0.03 -0.02 -0.12 0.19 0.12 -0.00 0.00 0.00 12 1 0.02 0.05 -0.01 -0.13 -0.30 0.05 -0.00 0.00 -0.00 13 1 -0.02 0.03 -0.13 0.11 -0.17 0.86 0.00 0.00 -0.00 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.06 0.01 15 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.41 0.90 -0.16 16 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 18 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 0.05 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.04 -0.07 -0.06 0.01 -0.01 -0.01 0.00 0.00 -0.00 25 6 -0.04 -0.07 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 26 1 -0.02 0.01 -0.21 -0.00 0.00 -0.03 0.00 0.00 0.00 27 1 0.29 0.81 -0.19 0.04 0.12 -0.03 0.00 -0.00 -0.00 28 1 0.27 0.00 0.08 0.04 0.00 0.01 -0.00 0.00 -0.00 29 1 0.00 0.01 -0.04 0.00 0.00 -0.01 -0.00 -0.00 0.00 30 1 0.00 -0.01 0.03 0.00 -0.00 0.01 0.00 0.00 -0.00 31 1 -0.10 0.15 0.11 -0.02 0.03 0.02 -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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 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 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 156.15142 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 868.512459 2818.236346 3311.212579 X 0.999943 0.008829 -0.005963 Y -0.008700 0.999734 0.021341 Z 0.006150 -0.021288 0.999754 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09973 0.03073 0.02616 Rotational constants (GHZ): 2.07797 0.64038 0.54504 Zero-point vibrational energy 749987.1 (Joules/Mol) 179.25121 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.10 106.04 204.57 245.15 294.89 (Kelvin) 313.56 332.65 344.14 363.81 373.77 445.29 468.52 499.62 574.57 587.00 627.84 705.80 738.19 832.83 966.52 1089.54 1166.00 1234.23 1252.39 1280.17 1337.95 1347.76 1374.65 1387.49 1390.26 1443.47 1456.11 1503.93 1537.75 1556.70 1606.37 1620.25 1640.03 1683.04 1706.67 1713.40 1791.67 1812.90 1836.38 1860.83 1903.10 1929.29 1941.78 1950.51 1967.64 1975.62 1989.85 1997.31 2013.59 2017.81 2028.04 2046.00 2064.76 2132.34 2142.61 2144.18 2152.08 2154.71 2157.84 2166.68 2168.31 2184.86 4261.72 4277.20 4286.09 4294.11 4307.74 4324.25 4336.69 4340.59 4344.82 4349.58 4379.11 4391.24 4412.64 4414.74 4423.96 4425.66 4453.47 4460.59 4461.09 5510.46 Zero-point correction= 0.285655 (Hartree/Particle) Thermal correction to Energy= 0.298281 Thermal correction to Enthalpy= 0.299225 Thermal correction to Gibbs Free Energy= 0.247794 Sum of electronic and zero-point Energies= -468.206429 Sum of electronic and thermal Energies= -468.193804 Sum of electronic and thermal Enthalpies= -468.192860 Sum of electronic and thermal Free Energies= -468.244291 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 187.174 49.109 108.246 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.046 Rotational 0.889 2.981 30.473 Vibrational 185.396 43.147 36.727 Vibration 1 0.595 1.979 4.985 Vibration 2 0.599 1.966 4.052 Vibration 3 0.616 1.911 2.774 Vibration 4 0.625 1.879 2.431 Vibration 5 0.640 1.833 2.088 Vibration 6 0.646 1.814 1.976 Vibration 7 0.653 1.793 1.870 Vibration 8 0.657 1.781 1.809 Vibration 9 0.664 1.758 1.711 Vibration 10 0.668 1.746 1.663 Vibration 11 0.699 1.656 1.365 Vibration 12 0.710 1.624 1.282 Vibration 13 0.725 1.581 1.179 Vibration 14 0.765 1.472 0.965 Vibration 15 0.773 1.453 0.934 Vibration 16 0.797 1.391 0.838 Vibration 17 0.846 1.271 0.682 Vibration 18 0.868 1.221 0.626 Vibration 19 0.935 1.077 0.488 Q Log10(Q) Ln(Q) Total Bot 0.105412-113 -113.977112 -262.441998 Total V=0 0.259982D+18 17.414944 40.099389 Vib (Bot) 0.134865-127 -127.870100 -294.431787 Vib (Bot) 1 0.450139D+01 0.653346 1.504386 Vib (Bot) 2 0.279692D+01 0.446680 1.028520 Vib (Bot) 3 0.142924D+01 0.155104 0.357140 Vib (Bot) 4 0.118262D+01 0.072843 0.167728 Vib (Bot) 5 0.971000D+00 -0.012781 -0.029429 Vib (Bot) 6 0.908402D+00 -0.041722 -0.096068 Vib (Bot) 7 0.851443D+00 -0.069844 -0.160823 Vib (Bot) 8 0.820083D+00 -0.086142 -0.198350 Vib (Bot) 9 0.770808D+00 -0.113054 -0.260316 Vib (Bot) 10 0.747757D+00 -0.126240 -0.290678 Vib (Bot) 11 0.611159D+00 -0.213846 -0.492399 Vib (Bot) 12 0.575322D+00 -0.240089 -0.552826 Vib (Bot) 13 0.532255D+00 -0.273880 -0.630633 Vib (Bot) 14 0.446534D+00 -0.350145 -0.806239 Vib (Bot) 15 0.434299D+00 -0.362212 -0.834023 Vib (Bot) 16 0.397294D+00 -0.400888 -0.923079 Vib (Bot) 17 0.337834D+00 -0.471296 -1.085200 Vib (Bot) 18 0.316602D+00 -0.499486 -1.150110 Vib (Bot) 19 0.263555D+00 -0.579128 -1.333492 Vib (V=0) 0.332625D+04 3.521955 8.109601 Vib (V=0) 1 0.502907D+01 0.701488 1.615235 Vib (V=0) 2 0.334126D+01 0.523911 1.206349 Vib (V=0) 3 0.201417D+01 0.304096 0.700208 Vib (V=0) 4 0.178397D+01 0.251388 0.578841 Vib (V=0) 5 0.159217D+01 0.201990 0.465100 Vib (V=0) 6 0.153692D+01 0.186650 0.429778 Vib (V=0) 7 0.148740D+01 0.172427 0.397028 Vib (V=0) 8 0.146049D+01 0.164498 0.378770 Vib (V=0) 9 0.141877D+01 0.151913 0.349793 Vib (V=0) 10 0.139952D+01 0.145980 0.336131 Vib (V=0) 11 0.128963D+01 0.110465 0.254355 Vib (V=0) 12 0.126223D+01 0.101139 0.232880 Vib (V=0) 13 0.123027D+01 0.090001 0.207234 Vib (V=0) 14 0.117037D+01 0.068322 0.157318 Vib (V=0) 15 0.116228D+01 0.065311 0.150384 Vib (V=0) 16 0.113863D+01 0.056381 0.129822 Vib (V=0) 17 0.110343D+01 0.042746 0.098427 Vib (V=0) 18 0.109181D+01 0.038146 0.087835 Vib (V=0) 19 0.106521D+01 0.027435 0.063171 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.766960D+08 7.884773 18.155360 Rotational 0.101910D+07 6.008216 13.834428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003283 -0.000002413 0.000001631 2 6 0.000002186 0.000008500 -0.000006464 3 6 -0.000003116 -0.000011844 0.000014964 4 6 -0.000002885 0.000019664 -0.000003313 5 6 0.000010034 0.000007075 0.000006905 6 6 -0.000006326 0.000003595 -0.000008282 7 1 0.000002901 0.000001763 0.000003196 8 1 0.000004470 -0.000001394 0.000002491 9 1 -0.000001903 0.000002272 -0.000002528 10 6 0.000001356 0.000002358 -0.000003193 11 1 0.000000759 0.000000113 0.000004347 12 1 0.000001849 0.000002801 0.000002590 13 1 0.000002861 -0.000002608 0.000002994 14 8 -0.000003616 -0.000020467 -0.000001153 15 1 0.000008609 0.000005087 0.000008745 16 1 -0.000003104 -0.000004716 0.000005575 17 1 -0.000000961 0.000002613 -0.000003070 18 1 0.000001018 -0.000001694 -0.000002433 19 1 0.000001474 -0.000002492 -0.000000073 20 6 -0.000014042 -0.000010905 0.000007010 21 6 0.000005171 -0.000002338 -0.000005955 22 1 -0.000000710 -0.000002970 -0.000000422 23 1 -0.000003349 -0.000001782 -0.000005515 24 1 -0.000003220 -0.000000955 -0.000001757 25 6 0.000005972 0.000001237 -0.000003216 26 1 -0.000001836 -0.000000751 -0.000002453 27 1 -0.000000100 0.000003197 -0.000002315 28 1 -0.000000643 0.000001658 -0.000001799 29 1 -0.000000898 0.000001798 -0.000002554 30 1 0.000000185 0.000003231 -0.000003594 31 1 0.000001146 0.000000371 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020467 RMS 0.000005395 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011865 RMS 0.000002206 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 --- 0.00127 0.00216 0.00223 0.00255 0.00274 Eigenvalues --- 0.00389 0.00417 0.00605 0.01560 0.01708 Eigenvalues --- 0.03422 0.03476 0.03627 0.03784 0.03866 Eigenvalues --- 0.03945 0.03978 0.04121 0.04236 0.04367 Eigenvalues --- 0.04437 0.04496 0.04562 0.04568 0.04585 Eigenvalues --- 0.04609 0.04775 0.04803 0.05118 0.05520 Eigenvalues --- 0.05583 0.06505 0.06935 0.07092 0.07367 Eigenvalues --- 0.07724 0.08092 0.09414 0.11142 0.11740 Eigenvalues --- 0.12104 0.12176 0.12572 0.13354 0.13705 Eigenvalues --- 0.13827 0.14404 0.14868 0.14889 0.15897 Eigenvalues --- 0.16428 0.18059 0.18748 0.19637 0.20060 Eigenvalues --- 0.21117 0.23317 0.23868 0.24900 0.26696 Eigenvalues --- 0.26854 0.27199 0.27889 0.28389 0.29322 Eigenvalues --- 0.29854 0.30238 0.31740 0.31848 0.31986 Eigenvalues --- 0.32053 0.32349 0.32516 0.32642 0.32833 Eigenvalues --- 0.32871 0.32934 0.33150 0.33297 0.33319 Eigenvalues --- 0.33580 0.33811 0.34261 0.34391 0.34508 Eigenvalues --- 0.34844 0.52776 Angle between quadratic step and forces= 67.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031024 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00000 0.00000 0.00000 2.90955 R2 2.89659 0.00000 0.00000 0.00002 0.00002 2.89661 R3 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 R4 2.06280 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R5 2.91016 0.00000 0.00000 -0.00000 -0.00000 2.91016 R6 2.07490 -0.00000 0.00000 -0.00001 -0.00001 2.07489 R7 2.92882 0.00001 0.00000 0.00004 0.00004 2.92886 R8 2.89637 0.00001 0.00000 0.00006 0.00006 2.89643 R9 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07462 R10 2.06745 -0.00000 0.00000 -0.00002 -0.00002 2.06742 R11 2.89605 0.00001 0.00000 0.00001 0.00001 2.89605 R12 2.71591 -0.00001 0.00000 -0.00004 -0.00004 2.71587 R13 2.07704 -0.00000 0.00000 -0.00001 -0.00001 2.07703 R14 2.89805 0.00000 0.00000 0.00004 0.00004 2.89809 R15 2.07547 -0.00000 0.00000 -0.00000 -0.00000 2.07547 R16 2.89100 0.00000 0.00000 -0.00000 -0.00000 2.89099 R17 2.06863 -0.00000 0.00000 -0.00001 -0.00001 2.06862 R18 2.06842 -0.00000 0.00000 -0.00001 -0.00001 2.06841 R19 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 R20 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R21 2.06164 -0.00000 0.00000 -0.00001 -0.00001 2.06163 R22 1.81989 0.00001 0.00000 0.00000 0.00000 1.81990 R23 2.90353 -0.00001 0.00000 -0.00003 -0.00003 2.90351 R24 2.90279 -0.00001 0.00000 -0.00002 -0.00002 2.90276 R25 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07649 R26 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06939 R27 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R28 2.06120 -0.00000 0.00000 -0.00001 -0.00001 2.06119 R29 2.06917 -0.00000 0.00000 -0.00000 -0.00000 2.06917 R30 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R31 2.06519 -0.00000 0.00000 0.00000 0.00000 2.06519 A1 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A2 1.89951 0.00000 0.00000 0.00003 0.00003 1.89954 A3 1.92612 -0.00000 0.00000 0.00001 0.00001 1.92612 A4 1.90868 -0.00000 0.00000 -0.00003 -0.00003 1.90865 A5 1.90120 0.00000 0.00000 0.00001 0.00001 1.90121 A6 1.85734 -0.00000 0.00000 -0.00001 -0.00001 1.85733 A7 1.90391 0.00000 0.00000 0.00001 0.00001 1.90393 A8 1.87785 0.00000 0.00000 0.00001 0.00001 1.87787 A9 1.96725 -0.00000 0.00000 -0.00002 -0.00002 1.96723 A10 1.87920 -0.00000 0.00000 -0.00004 -0.00004 1.87916 A11 1.95798 0.00000 0.00000 0.00002 0.00002 1.95800 A12 1.87367 0.00000 0.00000 0.00001 0.00001 1.87367 A13 1.98634 -0.00000 0.00000 -0.00007 -0.00007 1.98627 A14 1.90870 0.00000 0.00000 0.00001 0.00001 1.90871 A15 1.93367 0.00000 0.00000 0.00003 0.00003 1.93369 A16 1.88862 -0.00000 0.00000 -0.00001 -0.00001 1.88861 A17 1.88927 -0.00000 0.00000 -0.00001 -0.00001 1.88926 A18 1.85194 0.00000 0.00000 0.00006 0.00006 1.85200 A19 1.95160 0.00000 0.00000 -0.00001 -0.00001 1.95159 A20 1.94355 -0.00000 0.00000 -0.00003 -0.00003 1.94352 A21 1.89803 -0.00000 0.00000 -0.00004 -0.00004 1.89799 A22 1.87929 0.00000 0.00000 0.00003 0.00003 1.87932 A23 1.89312 0.00000 0.00000 0.00001 0.00001 1.89312 A24 1.89695 -0.00000 0.00000 0.00004 0.00004 1.89698 A25 1.92392 -0.00000 0.00000 -0.00000 -0.00000 1.92392 A26 1.84299 0.00000 0.00000 0.00001 0.00001 1.84300 A27 1.96138 0.00000 0.00000 0.00005 0.00005 1.96143 A28 1.88065 -0.00000 0.00000 -0.00006 -0.00006 1.88059 A29 1.96261 0.00000 0.00000 0.00001 0.00001 1.96263 A30 1.88610 -0.00000 0.00000 -0.00002 -0.00002 1.88609 A31 1.96154 0.00000 0.00000 -0.00002 -0.00002 1.96152 A32 1.91461 -0.00000 0.00000 0.00001 0.00001 1.91462 A33 1.91276 0.00000 0.00000 0.00001 0.00001 1.91277 A34 1.90943 -0.00000 0.00000 -0.00002 -0.00002 1.90942 A35 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A36 1.86114 0.00000 0.00000 0.00002 0.00002 1.86117 A37 1.94214 -0.00000 0.00000 -0.00001 -0.00001 1.94213 A38 1.93140 0.00000 0.00000 0.00001 0.00001 1.93141 A39 1.93654 -0.00000 0.00000 -0.00000 -0.00000 1.93654 A40 1.88124 0.00000 0.00000 0.00000 0.00000 1.88125 A41 1.88105 0.00000 0.00000 -0.00000 -0.00000 1.88104 A42 1.88933 -0.00000 0.00000 0.00001 0.00001 1.88934 A43 1.89499 0.00001 0.00000 0.00005 0.00005 1.89504 A44 1.96429 0.00000 0.00000 0.00000 0.00000 1.96429 A45 1.96159 -0.00000 0.00000 -0.00002 -0.00002 1.96157 A46 1.87269 0.00000 0.00000 -0.00001 -0.00001 1.87267 A47 1.90308 0.00000 0.00000 0.00002 0.00002 1.90310 A48 1.87937 -0.00000 0.00000 0.00000 0.00000 1.87937 A49 1.87890 0.00000 0.00000 0.00001 0.00001 1.87891 A50 1.93464 0.00000 0.00000 0.00001 0.00001 1.93465 A51 1.92847 -0.00000 0.00000 -0.00003 -0.00003 1.92844 A52 1.96759 0.00000 0.00000 0.00001 0.00001 1.96760 A53 1.87514 0.00000 0.00000 -0.00001 -0.00001 1.87513 A54 1.88294 -0.00000 0.00000 -0.00001 -0.00001 1.88293 A55 1.87141 0.00000 0.00000 0.00002 0.00002 1.87143 A56 1.93497 0.00000 0.00000 0.00002 0.00002 1.93499 A57 1.96544 -0.00000 0.00000 0.00000 0.00000 1.96544 A58 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A59 1.88219 -0.00000 0.00000 -0.00001 -0.00001 1.88217 A60 1.87614 -0.00000 0.00000 -0.00002 -0.00002 1.87612 A61 1.87345 0.00000 0.00000 0.00001 0.00001 1.87346 D1 -0.92759 -0.00000 0.00000 -0.00006 -0.00006 -0.92765 D2 1.10624 0.00000 0.00000 -0.00009 -0.00009 1.10615 D3 -3.11465 -0.00000 0.00000 -0.00009 -0.00009 -3.11474 D4 1.19324 -0.00000 0.00000 -0.00007 -0.00007 1.19317 D5 -3.05611 -0.00000 0.00000 -0.00011 -0.00011 -3.05622 D6 -0.99381 -0.00000 0.00000 -0.00010 -0.00010 -0.99392 D7 -3.05786 -0.00000 0.00000 -0.00007 -0.00007 -3.05793 D8 -1.02403 -0.00000 0.00000 -0.00011 -0.00011 -1.02413 D9 1.03826 -0.00000 0.00000 -0.00010 -0.00010 1.03817 D10 0.97282 -0.00000 0.00000 -0.00002 -0.00002 0.97280 D11 3.10116 -0.00000 0.00000 -0.00005 -0.00005 3.10111 D12 -1.14423 0.00000 0.00000 -0.00001 -0.00001 -1.14423 D13 -1.14281 -0.00000 0.00000 -0.00003 -0.00003 -1.14285 D14 0.98553 -0.00000 0.00000 -0.00006 -0.00006 0.98546 D15 3.02333 -0.00000 0.00000 -0.00002 -0.00002 3.02330 D16 3.11708 -0.00000 0.00000 -0.00001 -0.00001 3.11707 D17 -1.03777 -0.00000 0.00000 -0.00004 -0.00004 -1.03781 D18 1.00003 0.00000 0.00000 0.00000 0.00000 1.00003 D19 0.92708 -0.00000 0.00000 0.00008 0.00008 0.92716 D20 -1.18715 0.00000 0.00000 0.00013 0.00013 -1.18701 D21 3.06074 0.00000 0.00000 0.00003 0.00003 3.06077 D22 -1.10589 -0.00000 0.00000 0.00008 0.00008 -1.10581 D23 3.06306 0.00000 0.00000 0.00013 0.00013 3.06319 D24 1.02777 -0.00000 0.00000 0.00003 0.00003 1.02780 D25 3.11952 -0.00000 0.00000 0.00009 0.00009 3.11961 D26 1.00529 0.00000 0.00000 0.00014 0.00014 1.00543 D27 -1.03001 -0.00000 0.00000 0.00004 0.00004 -1.02997 D28 -3.13397 -0.00000 0.00000 -0.00012 -0.00012 -3.13409 D29 -0.97719 0.00000 0.00000 -0.00010 -0.00010 -0.97729 D30 1.08495 0.00000 0.00000 -0.00011 -0.00011 1.08484 D31 0.99183 -0.00000 0.00000 -0.00014 -0.00014 0.99169 D32 -3.13457 0.00000 0.00000 -0.00013 -0.00013 -3.13470 D33 -1.07244 -0.00000 0.00000 -0.00014 -0.00014 -1.07257 D34 -1.06923 -0.00000 0.00000 -0.00011 -0.00011 -1.06934 D35 1.08756 0.00000 0.00000 -0.00009 -0.00009 1.08747 D36 -3.13349 -0.00000 0.00000 -0.00010 -0.00010 -3.13359 D37 -0.95556 -0.00000 0.00000 -0.00009 -0.00009 -0.95565 D38 1.14776 0.00000 0.00000 -0.00007 -0.00007 1.14769 D39 -3.04560 0.00000 0.00000 -0.00007 -0.00007 -3.04566 D40 1.16984 -0.00000 0.00000 -0.00012 -0.00012 1.16971 D41 -3.01003 0.00000 0.00000 -0.00011 -0.00011 -3.01013 D42 -0.92020 -0.00000 0.00000 -0.00010 -0.00010 -0.92030 D43 -3.11351 -0.00000 0.00000 -0.00006 -0.00006 -3.11357 D44 -1.01019 0.00000 0.00000 -0.00004 -0.00004 -1.01023 D45 1.07964 -0.00000 0.00000 -0.00004 -0.00004 1.07960 D46 0.93560 -0.00000 0.00000 0.00006 0.00006 0.93566 D47 -1.09110 0.00000 0.00000 0.00013 0.00013 -1.09097 D48 3.13978 0.00000 0.00000 0.00011 0.00011 3.13990 D49 -1.20480 -0.00000 0.00000 0.00008 0.00008 -1.20472 D50 3.05169 0.00000 0.00000 0.00015 0.00015 3.05183 D51 0.99939 0.00000 0.00000 0.00013 0.00013 0.99952 D52 3.02852 -0.00000 0.00000 0.00001 0.00001 3.02853 D53 1.00182 -0.00000 0.00000 0.00008 0.00008 1.00190 D54 -1.05048 -0.00000 0.00000 0.00007 0.00007 -1.05041 D55 1.00284 0.00000 0.00000 0.00267 0.00267 1.00551 D56 -3.13500 0.00001 0.00000 0.00266 0.00266 -3.13234 D57 -1.08762 0.00001 0.00000 0.00271 0.00271 -1.08492 D58 -0.95222 0.00000 0.00000 0.00001 0.00001 -0.95221 D59 -3.08350 0.00000 0.00000 0.00002 0.00002 -3.08348 D60 1.17120 0.00000 0.00000 0.00001 0.00001 1.17121 D61 1.05076 0.00000 0.00000 -0.00001 -0.00001 1.05075 D62 -1.08052 0.00000 0.00000 -0.00000 -0.00000 -1.08052 D63 -3.10900 0.00000 0.00000 -0.00001 -0.00001 -3.10902 D64 3.12747 -0.00000 0.00000 -0.00007 -0.00007 3.12740 D65 0.99619 -0.00000 0.00000 -0.00005 -0.00005 0.99614 D66 -1.03229 -0.00000 0.00000 -0.00007 -0.00007 -1.03236 D67 0.98174 -0.00000 0.00000 -0.00008 -0.00008 0.98166 D68 3.07291 0.00000 0.00000 -0.00008 -0.00008 3.07284 D69 -1.11262 0.00000 0.00000 -0.00006 -0.00006 -1.11268 D70 -3.11831 0.00000 0.00000 -0.00003 -0.00003 -3.11834 D71 -1.02713 0.00000 0.00000 -0.00003 -0.00003 -1.02716 D72 1.07052 0.00000 0.00000 -0.00001 -0.00001 1.07051 D73 -1.04479 -0.00000 0.00000 -0.00011 -0.00011 -1.04490 D74 1.04638 -0.00000 0.00000 -0.00010 -0.00010 1.04628 D75 -3.13915 -0.00000 0.00000 -0.00009 -0.00009 -3.13924 D76 1.01329 0.00000 0.00000 -0.00003 -0.00003 1.01325 D77 3.09003 -0.00000 0.00000 -0.00005 -0.00005 3.08998 D78 -1.09951 -0.00000 0.00000 -0.00003 -0.00003 -1.09955 D79 -1.17570 0.00000 0.00000 -0.00003 -0.00003 -1.17573 D80 0.90104 0.00000 0.00000 -0.00004 -0.00004 0.90100 D81 2.99468 0.00000 0.00000 -0.00003 -0.00003 2.99466 D82 3.07362 0.00000 0.00000 -0.00005 -0.00005 3.07357 D83 -1.13282 -0.00000 0.00000 -0.00007 -0.00007 -1.13289 D84 0.96082 -0.00000 0.00000 -0.00005 -0.00005 0.96077 D85 -1.01534 -0.00000 0.00000 0.00001 0.00001 -1.01533 D86 1.09524 -0.00000 0.00000 0.00001 0.00001 1.09525 D87 -3.09336 0.00000 0.00000 0.00002 0.00002 -3.09333 D88 1.17522 -0.00000 0.00000 0.00001 0.00001 1.17523 D89 -2.99739 -0.00000 0.00000 0.00001 0.00001 -2.99738 D90 -0.90280 0.00000 0.00000 0.00003 0.00003 -0.90277 D91 -3.07380 0.00000 0.00000 0.00003 0.00003 -3.07377 D92 -0.96322 0.00000 0.00000 0.00003 0.00003 -0.96320 D93 1.13137 0.00000 0.00000 0.00004 0.00004 1.13141 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003442 0.001800 NO RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-2.699515D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5328 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.54 -DE/DX = 0.0 ! ! R6 R(2,19) 1.098 -DE/DX = 0.0 ! ! R7 R(2,20) 1.5499 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0978 -DE/DX = 0.0 ! ! R10 R(3,18) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5325 -DE/DX = 0.0 ! ! R12 R(4,14) 1.4372 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5336 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0983 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5298 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0947 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0937 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0931 -DE/DX = 0.0 ! ! R21 R(10,13) 1.091 -DE/DX = 0.0 ! ! R22 R(14,15) 0.963 -DE/DX = 0.0 ! ! R23 R(20,21) 1.5365 -DE/DX = 0.0 ! ! R24 R(20,25) 1.5361 -DE/DX = 0.0 ! ! R25 R(20,29) 1.0988 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0951 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0928 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0907 -DE/DX = 0.0 ! ! R29 R(25,26) 1.095 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0904 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7402 -DE/DX = 0.0 ! ! A2 A(2,1,30) 108.8355 -DE/DX = 0.0 ! ! A3 A(2,1,31) 110.3588 -DE/DX = 0.0 ! ! A4 A(6,1,30) 109.3575 -DE/DX = 0.0 ! ! A5 A(6,1,31) 108.9312 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.4172 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.087 -DE/DX = 0.0 ! ! A8 A(1,2,19) 107.5938 -DE/DX = 0.0 ! ! A9 A(1,2,20) 112.7141 -DE/DX = 0.0 ! ! A10 A(3,2,19) 107.6677 -DE/DX = 0.0 ! ! A11 A(3,2,20) 112.1854 -DE/DX = 0.0 ! ! A12 A(19,2,20) 107.3537 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8047 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.3612 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.7923 -DE/DX = 0.0 ! ! A16 A(4,3,17) 108.2092 -DE/DX = 0.0 ! ! A17 A(4,3,18) 108.2464 -DE/DX = 0.0 ! ! A18 A(17,3,18) 106.1117 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.818 -DE/DX = 0.0 ! ! A20 A(3,4,14) 111.3557 -DE/DX = 0.0 ! ! A21 A(3,4,16) 108.747 -DE/DX = 0.0 ! ! A22 A(5,4,14) 107.677 -DE/DX = 0.0 ! ! A23 A(5,4,16) 108.468 -DE/DX = 0.0 ! ! A24 A(14,4,16) 108.6892 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.2324 -DE/DX = 0.0 ! ! A26 A(4,5,9) 105.5961 -DE/DX = 0.0 ! ! A27 A(4,5,10) 112.3816 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.75 -DE/DX = 0.0 ! ! A29 A(6,5,10) 112.4502 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.0649 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.3871 -DE/DX = 0.0 ! ! A32 A(1,6,7) 109.6998 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.5937 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4014 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.9529 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.6369 -DE/DX = 0.0 ! ! A37 A(5,10,11) 111.2759 -DE/DX = 0.0 ! ! A38 A(5,10,12) 110.6615 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.9553 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.7875 -DE/DX = 0.0 ! ! A41 A(11,10,13) 107.7758 -DE/DX = 0.0 ! ! A42 A(12,10,13) 108.2509 -DE/DX = 0.0 ! ! A43 A(4,14,15) 108.5776 -DE/DX = 0.0 ! ! A44 A(2,20,21) 112.5454 -DE/DX = 0.0 ! ! A45 A(2,20,25) 112.3896 -DE/DX = 0.0 ! ! A46 A(2,20,29) 107.2963 -DE/DX = 0.0 ! ! A47 A(21,20,25) 109.0397 -DE/DX = 0.0 ! ! A48 A(21,20,29) 107.68 -DE/DX = 0.0 ! ! A49 A(25,20,29) 107.6534 -DE/DX = 0.0 ! ! A50 A(20,21,22) 110.847 -DE/DX = 0.0 ! ! A51 A(20,21,23) 110.4915 -DE/DX = 0.0 ! ! A52 A(20,21,24) 112.7351 -DE/DX = 0.0 ! ! A53 A(22,21,23) 107.437 -DE/DX = 0.0 ! ! A54 A(22,21,24) 107.8841 -DE/DX = 0.0 ! ! A55 A(23,21,24) 107.2252 -DE/DX = 0.0 ! ! A56 A(20,25,26) 110.8667 -DE/DX = 0.0 ! ! A57 A(20,25,27) 112.6116 -DE/DX = 0.0 ! ! A58 A(20,25,28) 110.4759 -DE/DX = 0.0 ! ! A59 A(26,25,27) 107.8406 -DE/DX = 0.0 ! ! A60 A(26,25,28) 107.4938 -DE/DX = 0.0 ! ! A61 A(27,25,28) 107.3415 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1505 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 63.3776 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -178.4614 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 68.3636 -DE/DX = 0.0 ! ! D5 D(30,1,2,19) -175.1083 -DE/DX = 0.0 ! ! D6 D(30,1,2,20) -56.9473 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -175.2066 -DE/DX = 0.0 ! ! D8 D(31,1,2,19) -58.6785 -DE/DX = 0.0 ! ! D9 D(31,1,2,20) 59.4825 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.7374 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.6806 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.5598 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -65.4803 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) 56.4629 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 173.2225 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 178.5948 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -59.462 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) 57.2975 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.1226 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -68.0109 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) 175.3695 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -63.3583 -DE/DX = 0.0 ! ! D23 D(19,2,3,17) 175.5081 -DE/DX = 0.0 ! ! D24 D(19,2,3,18) 58.8885 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 178.7402 -DE/DX = 0.0 ! ! D26 D(20,2,3,17) 57.6067 -DE/DX = 0.0 ! ! D27 D(20,2,3,18) -59.0129 -DE/DX = 0.0 ! ! D28 D(1,2,20,21) -179.5702 -DE/DX = 0.0 ! ! D29 D(1,2,20,25) -55.9946 -DE/DX = 0.0 ! ! D30 D(1,2,20,29) 62.1565 -DE/DX = 0.0 ! ! D31 D(3,2,20,21) 56.8194 -DE/DX = 0.0 ! ! D32 D(3,2,20,25) -179.605 -DE/DX = 0.0 ! ! D33 D(3,2,20,29) -61.4539 -DE/DX = 0.0 ! ! D34 D(19,2,20,21) -61.2684 -DE/DX = 0.0 ! ! D35 D(19,2,20,25) 62.3072 -DE/DX = 0.0 ! ! D36 D(19,2,20,29) -179.5417 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -54.7544 -DE/DX = 0.0 ! ! D38 D(2,3,4,14) 65.758 -DE/DX = 0.0 ! ! D39 D(2,3,4,16) -174.5037 -DE/DX = 0.0 ! ! D40 D(17,3,4,5) 67.0197 -DE/DX = 0.0 ! ! D41 D(17,3,4,14) -172.4679 -DE/DX = 0.0 ! ! D42 D(17,3,4,16) -52.7296 -DE/DX = 0.0 ! ! D43 D(18,3,4,5) -178.3943 -DE/DX = 0.0 ! ! D44 D(18,3,4,14) -57.8818 -DE/DX = 0.0 ! ! D45 D(18,3,4,16) 61.8565 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 53.6092 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -62.5083 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 179.903 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) -69.0254 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) 174.8572 -DE/DX = 0.0 ! ! D51 D(14,4,5,10) 57.2684 -DE/DX = 0.0 ! ! D52 D(16,4,5,6) 173.5223 -DE/DX = 0.0 ! ! D53 D(16,4,5,9) 57.4048 -DE/DX = 0.0 ! ! D54 D(16,4,5,10) -60.1839 -DE/DX = 0.0 ! ! D55 D(3,4,14,15) 57.6115 -DE/DX = 0.0 ! ! D56 D(5,4,14,15) -179.4699 -DE/DX = 0.0 ! ! D57 D(16,4,14,15) -62.1611 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) -54.5578 -DE/DX = 0.0 ! ! D59 D(4,5,6,7) -176.6704 -DE/DX = 0.0 ! ! D60 D(4,5,6,8) 67.1054 -DE/DX = 0.0 ! ! D61 D(9,5,6,1) 60.2033 -DE/DX = 0.0 ! ! D62 D(9,5,6,7) -61.9093 -DE/DX = 0.0 ! ! D63 D(9,5,6,8) -178.1335 -DE/DX = 0.0 ! ! D64 D(10,5,6,1) 179.1869 -DE/DX = 0.0 ! ! D65 D(10,5,6,7) 57.0744 -DE/DX = 0.0 ! ! D66 D(10,5,6,8) -59.1499 -DE/DX = 0.0 ! ! D67 D(4,5,10,11) 56.2451 -DE/DX = 0.0 ! ! D68 D(4,5,10,12) 176.0606 -DE/DX = 0.0 ! ! D69 D(4,5,10,13) -63.7519 -DE/DX = 0.0 ! ! D70 D(6,5,10,11) -178.6675 -DE/DX = 0.0 ! ! D71 D(6,5,10,12) -58.852 -DE/DX = 0.0 ! ! D72 D(6,5,10,13) 61.3355 -DE/DX = 0.0 ! ! D73 D(9,5,10,11) -59.8683 -DE/DX = 0.0 ! ! D74 D(9,5,10,12) 59.9472 -DE/DX = 0.0 ! ! D75 D(9,5,10,13) -179.8653 -DE/DX = 0.0 ! ! D76 D(2,20,21,22) 58.0552 -DE/DX = 0.0 ! ! D77 D(2,20,21,23) 177.0429 -DE/DX = 0.0 ! ! D78 D(2,20,21,24) -62.9994 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -67.3642 -DE/DX = 0.0 ! ! D80 D(25,20,21,23) 51.6235 -DE/DX = 0.0 ! ! D81 D(25,20,21,24) 171.5812 -DE/DX = 0.0 ! ! D82 D(29,20,21,22) 176.1027 -DE/DX = 0.0 ! ! D83 D(29,20,21,23) -64.9097 -DE/DX = 0.0 ! ! D84 D(29,20,21,24) 55.048 -DE/DX = 0.0 ! ! D85 D(2,20,25,26) -58.1739 -DE/DX = 0.0 ! ! D86 D(2,20,25,27) 62.7529 -DE/DX = 0.0 ! ! D87 D(2,20,25,28) -177.2349 -DE/DX = 0.0 ! ! D88 D(21,20,25,26) 67.3359 -DE/DX = 0.0 ! ! D89 D(21,20,25,27) -171.7372 -DE/DX = 0.0 ! ! D90 D(21,20,25,28) -51.725 -DE/DX = 0.0 ! ! D91 D(29,20,25,26) -176.114 -DE/DX = 0.0 ! ! D92 D(29,20,25,27) -55.1871 -DE/DX = 0.0 ! ! D93 D(29,20,25,28) 64.8251 -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 0.580680D+00 0.147594D+01 0.492321D+01 x 0.969073D-01 0.246314D+00 0.821614D+00 y -0.458386D+00 -0.116510D+01 -0.388636D+01 z 0.343045D+00 0.871934D+00 0.290846D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.123007D+03 0.182278D+02 0.202811D+02 aniso 0.342300D+02 0.507236D+01 0.564377D+01 xx 0.128165D+03 0.189920D+02 0.211315D+02 yx 0.151578D+02 0.224615D+01 0.249918D+01 yy 0.115781D+03 0.171569D+02 0.190896D+02 zx -0.704273D+01 -0.104363D+01 -0.116119D+01 zy -0.834592D+01 -0.123674D+01 -0.137606D+01 zz 0.125076D+03 0.185343D+02 0.206222D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03998453 -0.10707738 0.03731970 6 -0.50619789 2.21457519 1.70377714 6 2.00893454 3.27253235 2.71564378 6 3.96622226 3.81142359 0.64983381 6 4.46795130 1.47928863 -0.99226680 6 1.97611711 0.44079124 -2.04629812 1 2.35135534 -1.28639165 -3.12113321 1 1.18903159 1.81013969 -3.38185878 1 5.25576562 0.05170611 0.29184514 6 6.41560001 1.99187484 -3.06634009 1 8.19175212 2.68849748 -2.27165246 1 6.83032891 0.26405988 -4.11985086 1 5.72244771 3.40761328 -4.39509833 8 3.14657333 5.81442190 -0.99099977 1 2.83464376 7.29781875 0.01609390 1 5.74978035 4.37741460 1.55131642 1 2.83499641 1.92003541 4.05446520 1 1.69581960 5.01619648 3.78144626 1 -1.35961899 3.66820553 0.49388008 6 -2.40949592 1.64036877 3.85452453 6 -2.96463581 3.96702900 5.50042394 1 -3.70977178 5.51979748 4.35321923 1 -4.38429240 3.51825619 6.93135281 1 -1.29511291 4.65759418 6.49257324 6 -4.91503332 0.56694138 2.85642389 1 -5.79938659 1.87845274 1.52250444 1 -4.67649672 -1.24195957 1.89903373 1 -6.24383095 0.27093378 4.40938846 1 -1.54707533 0.19709336 5.07314137 1 0.74159036 -1.64631599 1.24136643 1 -1.70108838 -0.79308203 -0.83054932 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.580680D+00 0.147594D+01 0.492321D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.580680D+00 0.147594D+01 0.492321D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.123007D+03 0.182278D+02 0.202811D+02 aniso 0.342300D+02 0.507236D+01 0.564377D+01 xx 0.133001D+03 0.197086D+02 0.219288D+02 yx 0.388243D+01 0.575316D+00 0.640126D+00 yy 0.114249D+03 0.169300D+02 0.188372D+02 zx -0.158318D+02 -0.234603D+01 -0.261031D+01 zy 0.598314D+01 0.886610D+00 0.986487D+00 zz 0.121771D+03 0.180447D+02 0.200774D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H20O1\ESSELMAN\29-Ju l-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C10H20O (1R,2S,5R)-menthol\\0,1\C,0.0193917063,-0.04830 38077,-0.0365937304\C,-0.015663131,-0.0210662351,1.5024323508\C,1.4277 094069,0.0070086287,2.0385851935\C,2.2865075486,1.1291963283,1.4450317 189\C,2.3001421471,1.0864619445,-0.0868329768\C,0.8660117988,1.0832853 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THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 2 hours 31 minutes 57.5 seconds. Elapsed time: 0 days 0 hours 9 minutes 40.4 seconds. File lengths (MBytes): RWF= 421 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 29 11:57:54 2025.