Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262138/Gau-1487.inp" -scrdir="/scratch/webmo-1704971/262138/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1490. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-May-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; ------------------ C10H18O isoborneol ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 3 B6 4 A5 5 D4 0 C 7 B7 3 A6 4 D5 0 H 8 B8 7 A7 3 D6 0 H 8 B9 7 A8 3 D7 0 H 8 B10 7 A9 3 D8 0 C 7 B11 3 A10 4 D9 0 H 12 B12 7 A11 3 D10 0 H 12 B13 7 A12 3 D11 0 H 12 B14 7 A13 3 D12 0 H 6 B15 1 A14 2 D13 0 H 5 B16 6 A15 1 D14 0 H 5 B17 6 A16 1 D15 0 O 4 B18 5 A17 6 D16 0 H 19 B19 4 A18 5 D17 0 H 4 B20 5 A19 6 D18 0 C 3 B21 4 A20 5 D19 0 H 22 B22 3 A21 4 D20 0 H 22 B23 3 A22 4 D21 0 H 22 B24 3 A23 4 D22 0 H 2 B25 1 A24 6 D23 0 H 2 B26 1 A25 6 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.54185 B2 1.55144 B3 1.552 B4 1.54178 B5 1.54507 B6 1.55168 B7 1.5425 B8 1.10895 B9 1.11343 B10 1.11377 B11 1.54418 B12 1.11379 B13 1.11357 B14 1.10995 B15 1.11619 B16 1.11435 B17 1.11522 B18 1.40766 B19 0.94225 B20 1.11725 B21 1.52851 B22 1.11279 B23 1.11359 B24 1.11312 B25 1.11517 B26 1.11451 B27 1.11522 B28 1.11526 A1 102.69945 A2 104.60562 A3 102.85283 A4 102.45129 A5 104.67586 A6 116.48557 A7 115.54982 A8 110.86426 A9 110.43873 A10 115.45657 A11 110.45283 A12 110.80092 A13 115.56239 A14 113.4074 A15 111.38244 A16 112.12361 A17 111.48105 A18 107.40071 A19 112.09028 A20 114.41551 A21 111.66977 A22 110.41767 A23 111.26168 A24 112.42268 A25 111.58806 A26 111.76938 A27 112.4404 D1 71.9749 D2 -75.47459 D3 1.01715 D4 32.20151 D5 64.76899 D6 -53.45854 D7 67.80667 D8 -173.01955 D9 -170.63551 D10 169.00564 D11 -71.84896 D12 48.83576 D13 160.75742 D14 -169.48326 D15 -50.17422 D16 124.54058 D17 65.07868 D18 -116.92166 D19 160.92655 D20 -63.09216 D21 57.03117 D22 176.78255 D23 122.29523 D24 -118.76276 D25 120.23385 D26 -119.61609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5419 estimate D2E/DX2 ! ! R2 R(1,6) 1.5451 estimate D2E/DX2 ! ! R3 R(1,28) 1.1152 estimate D2E/DX2 ! ! R4 R(1,29) 1.1153 estimate D2E/DX2 ! ! R5 R(2,3) 1.5514 estimate D2E/DX2 ! ! R6 R(2,26) 1.1152 estimate D2E/DX2 ! ! R7 R(2,27) 1.1145 estimate D2E/DX2 ! ! R8 R(3,4) 1.552 estimate D2E/DX2 ! ! R9 R(3,7) 1.5517 estimate D2E/DX2 ! ! R10 R(3,22) 1.5285 estimate D2E/DX2 ! ! R11 R(4,5) 1.5418 estimate D2E/DX2 ! ! R12 R(4,19) 1.4077 estimate D2E/DX2 ! ! R13 R(4,21) 1.1172 estimate D2E/DX2 ! ! R14 R(5,6) 1.5455 estimate D2E/DX2 ! ! R15 R(5,17) 1.1143 estimate D2E/DX2 ! ! R16 R(5,18) 1.1152 estimate D2E/DX2 ! ! R17 R(6,7) 1.5466 estimate D2E/DX2 ! ! R18 R(6,16) 1.1162 estimate D2E/DX2 ! ! R19 R(7,8) 1.5425 estimate D2E/DX2 ! ! R20 R(7,12) 1.5442 estimate D2E/DX2 ! ! R21 R(8,9) 1.1089 estimate D2E/DX2 ! ! R22 R(8,10) 1.1134 estimate D2E/DX2 ! ! R23 R(8,11) 1.1138 estimate D2E/DX2 ! ! R24 R(12,13) 1.1138 estimate D2E/DX2 ! ! R25 R(12,14) 1.1136 estimate D2E/DX2 ! ! R26 R(12,15) 1.11 estimate D2E/DX2 ! ! R27 R(19,20) 0.9422 estimate D2E/DX2 ! ! R28 R(22,23) 1.1128 estimate D2E/DX2 ! ! R29 R(22,24) 1.1136 estimate D2E/DX2 ! ! R30 R(22,25) 1.1131 estimate D2E/DX2 ! ! A1 A(2,1,6) 102.4513 estimate D2E/DX2 ! ! A2 A(2,1,28) 111.7694 estimate D2E/DX2 ! ! A3 A(2,1,29) 112.4404 estimate D2E/DX2 ! ! A4 A(6,1,28) 111.2648 estimate D2E/DX2 ! ! A5 A(6,1,29) 112.1837 estimate D2E/DX2 ! ! A6 A(28,1,29) 106.8314 estimate D2E/DX2 ! ! A7 A(1,2,3) 102.6995 estimate D2E/DX2 ! ! A8 A(1,2,26) 112.4227 estimate D2E/DX2 ! ! A9 A(1,2,27) 111.5881 estimate D2E/DX2 ! ! A10 A(3,2,26) 112.603 estimate D2E/DX2 ! ! A11 A(3,2,27) 111.6939 estimate D2E/DX2 ! ! A12 A(26,2,27) 105.9987 estimate D2E/DX2 ! ! A13 A(2,3,4) 104.6056 estimate D2E/DX2 ! ! A14 A(2,3,7) 102.7297 estimate D2E/DX2 ! ! A15 A(2,3,22) 112.5427 estimate D2E/DX2 ! ! A16 A(4,3,7) 104.6759 estimate D2E/DX2 ! ! A17 A(4,3,22) 114.4155 estimate D2E/DX2 ! ! A18 A(7,3,22) 116.5086 estimate D2E/DX2 ! ! A19 A(3,4,5) 102.8528 estimate D2E/DX2 ! ! A20 A(3,4,19) 112.4617 estimate D2E/DX2 ! ! A21 A(3,4,21) 112.2133 estimate D2E/DX2 ! ! A22 A(5,4,19) 111.4811 estimate D2E/DX2 ! ! A23 A(5,4,21) 112.0903 estimate D2E/DX2 ! ! A24 A(19,4,21) 105.9147 estimate D2E/DX2 ! ! A25 A(4,5,6) 102.2116 estimate D2E/DX2 ! ! A26 A(4,5,17) 112.4244 estimate D2E/DX2 ! ! A27 A(4,5,18) 112.2697 estimate D2E/DX2 ! ! A28 A(6,5,17) 111.3824 estimate D2E/DX2 ! ! A29 A(6,5,18) 112.1236 estimate D2E/DX2 ! ! A30 A(17,5,18) 106.5563 estimate D2E/DX2 ! ! A31 A(1,6,5) 106.7953 estimate D2E/DX2 ! ! A32 A(1,6,7) 103.6396 estimate D2E/DX2 ! ! A33 A(1,6,16) 113.4074 estimate D2E/DX2 ! ! A34 A(5,6,7) 103.9056 estimate D2E/DX2 ! ! A35 A(5,6,16) 113.3108 estimate D2E/DX2 ! ! A36 A(7,6,16) 114.7874 estimate D2E/DX2 ! ! A37 A(3,7,6) 91.3353 estimate D2E/DX2 ! ! A38 A(3,7,8) 116.4856 estimate D2E/DX2 ! ! A39 A(3,7,12) 115.4566 estimate D2E/DX2 ! ! A40 A(6,7,8) 113.9706 estimate D2E/DX2 ! ! A41 A(6,7,12) 114.1369 estimate D2E/DX2 ! ! A42 A(8,7,12) 105.4953 estimate D2E/DX2 ! ! A43 A(7,8,9) 115.5498 estimate D2E/DX2 ! ! A44 A(7,8,10) 110.8643 estimate D2E/DX2 ! ! A45 A(7,8,11) 110.4387 estimate D2E/DX2 ! ! A46 A(9,8,10) 106.4952 estimate D2E/DX2 ! ! A47 A(9,8,11) 105.4545 estimate D2E/DX2 ! ! A48 A(10,8,11) 107.6048 estimate D2E/DX2 ! ! A49 A(7,12,13) 110.4528 estimate D2E/DX2 ! ! A50 A(7,12,14) 110.8009 estimate D2E/DX2 ! ! A51 A(7,12,15) 115.5624 estimate D2E/DX2 ! ! A52 A(13,12,14) 107.6072 estimate D2E/DX2 ! ! A53 A(13,12,15) 105.9032 estimate D2E/DX2 ! ! A54 A(14,12,15) 106.0886 estimate D2E/DX2 ! ! A55 A(4,19,20) 107.4007 estimate D2E/DX2 ! ! A56 A(3,22,23) 111.6698 estimate D2E/DX2 ! ! A57 A(3,22,24) 110.4177 estimate D2E/DX2 ! ! A58 A(3,22,25) 111.2617 estimate D2E/DX2 ! ! A59 A(23,22,24) 107.9553 estimate D2E/DX2 ! ! A60 A(23,22,25) 107.504 estimate D2E/DX2 ! ! A61 A(24,22,25) 107.8725 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.0172 estimate D2E/DX2 ! ! D2 D(6,1,2,26) 122.2952 estimate D2E/DX2 ! ! D3 D(6,1,2,27) -118.7628 estimate D2E/DX2 ! ! D4 D(28,1,2,3) 120.2338 estimate D2E/DX2 ! ! D5 D(28,1,2,26) -118.4881 estimate D2E/DX2 ! ! D6 D(28,1,2,27) 0.4539 estimate D2E/DX2 ! ! D7 D(29,1,2,3) -119.6161 estimate D2E/DX2 ! ! D8 D(29,1,2,26) 1.662 estimate D2E/DX2 ! ! D9 D(29,1,2,27) 120.604 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -73.7162 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 35.6471 estimate D2E/DX2 ! ! D12 D(2,1,6,16) 160.7574 estimate D2E/DX2 ! ! D13 D(28,1,6,5) 166.714 estimate D2E/DX2 ! ! D14 D(28,1,6,7) -83.9227 estimate D2E/DX2 ! ! D15 D(28,1,6,16) 41.1876 estimate D2E/DX2 ! ! D16 D(29,1,6,5) 47.0944 estimate D2E/DX2 ! ! D17 D(29,1,6,7) 156.4576 estimate D2E/DX2 ! ! D18 D(29,1,6,16) -78.432 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 71.9749 estimate D2E/DX2 ! ! D20 D(1,2,3,7) -37.1286 estimate D2E/DX2 ! ! D21 D(1,2,3,22) -163.229 estimate D2E/DX2 ! ! D22 D(26,2,3,4) -49.1798 estimate D2E/DX2 ! ! D23 D(26,2,3,7) -158.2833 estimate D2E/DX2 ! ! D24 D(26,2,3,22) 75.6162 estimate D2E/DX2 ! ! D25 D(27,2,3,4) -168.3187 estimate D2E/DX2 ! ! D26 D(27,2,3,7) 82.5778 estimate D2E/DX2 ! ! D27 D(27,2,3,22) -43.5226 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -75.4746 estimate D2E/DX2 ! ! D29 D(2,3,4,19) 164.4745 estimate D2E/DX2 ! ! D30 D(2,3,4,21) 45.1778 estimate D2E/DX2 ! ! D31 D(7,3,4,5) 32.2015 estimate D2E/DX2 ! ! D32 D(7,3,4,19) -87.8494 estimate D2E/DX2 ! ! D33 D(7,3,4,21) 152.8539 estimate D2E/DX2 ! ! D34 D(22,3,4,5) 160.9266 estimate D2E/DX2 ! ! D35 D(22,3,4,19) 40.8757 estimate D2E/DX2 ! ! D36 D(22,3,4,21) -78.4211 estimate D2E/DX2 ! ! D37 D(2,3,7,6) 56.0675 estimate D2E/DX2 ! ! D38 D(2,3,7,8) 173.8194 estimate D2E/DX2 ! ! D39 D(2,3,7,12) -61.5851 estimate D2E/DX2 ! ! D40 D(4,3,7,6) -52.983 estimate D2E/DX2 ! ! D41 D(4,3,7,8) 64.769 estimate D2E/DX2 ! ! D42 D(4,3,7,12) -170.6355 estimate D2E/DX2 ! ! D43 D(22,3,7,6) 179.5636 estimate D2E/DX2 ! ! D44 D(22,3,7,8) -62.6844 estimate D2E/DX2 ! ! D45 D(22,3,7,12) 61.9111 estimate D2E/DX2 ! ! D46 D(2,3,22,23) 177.6811 estimate D2E/DX2 ! ! D47 D(2,3,22,24) -62.1955 estimate D2E/DX2 ! ! D48 D(2,3,22,25) 57.5559 estimate D2E/DX2 ! ! D49 D(4,3,22,23) -63.0922 estimate D2E/DX2 ! ! D50 D(4,3,22,24) 57.0312 estimate D2E/DX2 ! ! D51 D(4,3,22,25) 176.7826 estimate D2E/DX2 ! ! D52 D(7,3,22,23) 59.4102 estimate D2E/DX2 ! ! D53 D(7,3,22,24) 179.5335 estimate D2E/DX2 ! ! D54 D(7,3,22,25) -60.7151 estimate D2E/DX2 ! ! D55 D(3,4,5,6) 3.8151 estimate D2E/DX2 ! ! D56 D(3,4,5,17) -115.7135 estimate D2E/DX2 ! ! D57 D(3,4,5,18) 124.147 estimate D2E/DX2 ! ! D58 D(19,4,5,6) 124.5406 estimate D2E/DX2 ! ! D59 D(19,4,5,17) 5.012 estimate D2E/DX2 ! ! D60 D(19,4,5,18) -115.1275 estimate D2E/DX2 ! ! D61 D(21,4,5,6) -116.9217 estimate D2E/DX2 ! ! D62 D(21,4,5,17) 123.5498 estimate D2E/DX2 ! ! D63 D(21,4,5,18) 3.4103 estimate D2E/DX2 ! ! D64 D(3,4,19,20) 180.0 estimate D2E/DX2 ! ! D65 D(5,4,19,20) 65.0787 estimate D2E/DX2 ! ! D66 D(21,4,19,20) -57.0929 estimate D2E/DX2 ! ! D67 D(4,5,6,1) 70.2594 estimate D2E/DX2 ! ! D68 D(4,5,6,7) -38.9174 estimate D2E/DX2 ! ! D69 D(4,5,6,16) -164.1558 estimate D2E/DX2 ! ! D70 D(17,5,6,1) -169.4833 estimate D2E/DX2 ! ! D71 D(17,5,6,7) 81.34 estimate D2E/DX2 ! ! D72 D(17,5,6,16) -43.8985 estimate D2E/DX2 ! ! D73 D(18,5,6,1) -50.1742 estimate D2E/DX2 ! ! D74 D(18,5,6,7) -159.351 estimate D2E/DX2 ! ! D75 D(18,5,6,16) 75.4106 estimate D2E/DX2 ! ! D76 D(1,6,7,3) -55.8331 estimate D2E/DX2 ! ! D77 D(1,6,7,8) -175.738 estimate D2E/DX2 ! ! D78 D(1,6,7,12) 62.9555 estimate D2E/DX2 ! ! D79 D(5,6,7,3) 55.6603 estimate D2E/DX2 ! ! D80 D(5,6,7,8) -64.2446 estimate D2E/DX2 ! ! D81 D(5,6,7,12) 174.4489 estimate D2E/DX2 ! ! D82 D(16,6,7,3) 179.9493 estimate D2E/DX2 ! ! D83 D(16,6,7,8) 60.0443 estimate D2E/DX2 ! ! D84 D(16,6,7,12) -61.2621 estimate D2E/DX2 ! ! D85 D(3,7,8,9) -53.4585 estimate D2E/DX2 ! ! D86 D(3,7,8,10) 67.8067 estimate D2E/DX2 ! ! D87 D(3,7,8,11) -173.0195 estimate D2E/DX2 ! ! D88 D(6,7,8,9) 51.0207 estimate D2E/DX2 ! ! D89 D(6,7,8,10) 172.2859 estimate D2E/DX2 ! ! D90 D(6,7,8,11) -68.5403 estimate D2E/DX2 ! ! D91 D(12,7,8,9) 177.0117 estimate D2E/DX2 ! ! D92 D(12,7,8,10) -61.7231 estimate D2E/DX2 ! ! D93 D(12,7,8,11) 57.4507 estimate D2E/DX2 ! ! D94 D(3,7,12,13) 169.0056 estimate D2E/DX2 ! ! D95 D(3,7,12,14) -71.849 estimate D2E/DX2 ! ! D96 D(3,7,12,15) 48.8358 estimate D2E/DX2 ! ! D97 D(6,7,12,13) 65.0249 estimate D2E/DX2 ! ! D98 D(6,7,12,14) -175.8297 estimate D2E/DX2 ! ! D99 D(6,7,12,15) -55.1449 estimate D2E/DX2 ! ! D100 D(8,7,12,13) -60.8636 estimate D2E/DX2 ! ! D101 D(8,7,12,14) 58.2818 estimate D2E/DX2 ! ! D102 D(8,7,12,15) 178.9665 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= 174 maximum allowed number of steps= 174. 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 1.541851 3 6 0 1.513487 0.000000 1.882915 4 6 0 1.997434 1.428135 1.515598 5 6 0 2.059135 1.383872 -0.024312 6 6 0 1.508488 -0.026782 -0.333131 7 6 0 2.112318 -0.913581 0.780883 8 6 0 3.650610 -1.017535 0.734357 9 1 0 4.193781 -0.052266 0.679703 10 1 0 4.039511 -1.548731 1.632305 11 1 0 3.974659 -1.591675 -0.163326 12 6 0 1.600048 -2.370301 0.775597 13 1 0 1.923340 -2.893186 -0.153169 14 1 0 2.010845 -2.937100 1.641641 15 1 0 0.497699 -2.490518 0.824295 16 1 0 1.726939 -0.368302 -1.373097 17 1 0 3.096374 1.508963 -0.411949 18 1 0 1.444919 2.186849 -0.495148 19 8 0 3.254075 1.730224 2.073368 20 1 0 3.477164 2.606211 1.807460 21 1 0 1.299995 2.218654 1.885601 22 6 0 1.787991 -0.407348 3.330345 23 1 0 2.878822 -0.442612 3.547467 24 1 0 1.321307 0.319140 4.033555 25 1 0 1.369684 -1.414686 3.552443 26 1 0 -0.535214 0.881031 1.967218 27 1 0 -0.514712 -0.899469 1.951912 28 1 0 -0.521500 -0.894810 -0.413603 29 1 0 -0.509411 0.896139 -0.425719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541851 0.000000 3 C 2.415784 1.551440 0.000000 4 C 2.885542 2.455607 1.551998 0.000000 5 C 2.481075 2.933941 2.418750 1.541781 0.000000 6 C 1.545066 2.406618 2.216214 2.402843 1.545486 7 C 2.430287 2.423962 1.551678 2.456958 2.435048 8 C 3.860261 3.874839 2.630943 3.053626 2.979115 9 H 4.248826 4.281802 2.938439 2.777453 2.667366 10 H 4.623920 4.327170 2.973579 3.611846 3.907228 11 H 4.284626 4.608576 3.574619 3.980886 3.541530 12 C 2.963112 2.960680 2.617628 3.890198 3.865803 13 H 3.477531 3.865599 3.561480 4.632935 4.281153 14 H 3.919826 3.560900 2.988668 4.367075 4.631256 15 H 2.670177 2.639180 2.890533 4.252405 4.262525 16 H 2.236819 3.408062 3.283720 3.412464 2.235998 17 H 3.469035 3.960030 3.170001 2.220279 1.114349 18 H 2.667447 3.319558 3.231439 2.219013 1.115222 19 O 4.228657 3.723599 2.461625 1.407662 2.438873 20 H 4.706370 4.353568 3.264055 1.913804 2.619219 21 H 3.188715 2.594335 2.228903 1.117248 2.218315 22 C 3.801847 2.561553 1.528509 2.589628 3.812573 23 H 4.589994 3.536385 2.197903 2.899144 4.094574 24 H 4.256439 2.838360 2.182667 2.833219 4.259616 25 H 4.061677 2.814223 2.193021 3.553089 4.593522 26 H 2.220949 1.115171 2.231703 2.630131 3.309031 27 H 2.209963 1.114506 2.219774 3.452390 3.967846 28 H 1.115220 2.212792 3.196225 3.932292 3.464624 29 H 1.115259 2.221238 3.197651 3.214966 2.645079 6 7 8 9 10 6 C 0.000000 7 C 1.546625 0.000000 8 C 2.590330 1.542502 0.000000 9 H 2.870066 2.254903 1.108947 0.000000 10 H 3.547583 2.200547 1.113429 1.780634 0.000000 11 H 2.925701 2.195371 1.113768 1.768754 1.797314 12 C 2.594175 1.544177 2.456926 3.479933 2.712914 13 H 2.901854 2.197043 2.699858 3.730871 3.077930 14 H 3.552750 2.201325 2.682672 3.743368 2.458281 15 H 2.903674 2.257346 3.481181 4.430237 3.752903 16 H 1.116192 2.255099 2.926324 3.224775 3.971630 17 H 2.210455 2.874010 2.829203 2.198510 3.797101 18 H 2.220463 3.418530 4.079808 3.734991 5.021208 19 O 3.453315 3.156554 3.082267 2.450025 3.400440 20 H 3.923069 3.912238 3.783275 2.975378 4.196482 21 H 3.163578 3.419235 4.162171 3.871080 4.665007 22 C 3.693780 2.619393 3.252820 3.597195 3.042276 23 H 4.136396 2.909180 2.973177 3.178924 2.497708 24 H 4.384364 3.567237 4.254065 4.431408 4.079654 25 H 4.128344 2.912758 3.647186 4.252570 3.291334 26 H 3.208184 3.411371 4.758742 4.989201 5.190763 27 H 3.174326 2.876247 4.341232 4.950371 4.611360 28 H 2.209253 2.892083 4.328900 4.913153 5.041446 29 H 2.220872 3.406529 4.723738 4.923560 5.559276 11 12 13 14 15 11 H 0.000000 12 C 2.669572 0.000000 13 H 2.429392 1.113792 0.000000 14 H 2.987414 1.113573 1.797478 0.000000 15 H 3.724590 1.109954 1.774833 1.776823 0.000000 16 H 2.830625 2.939556 2.811020 3.970890 3.292926 17 H 3.232206 4.324113 4.563101 5.016282 4.927197 18 H 4.559269 4.733549 5.113961 5.580412 4.951356 19 O 4.069036 4.608072 5.301344 4.849322 5.193502 20 H 4.664091 5.417931 6.041672 5.736365 5.985021 21 H 5.086308 4.730819 5.538596 5.210242 4.893501 22 C 4.288343 3.227266 4.281656 3.049760 3.504959 23 H 4.036234 3.610333 4.540150 3.256997 4.156841 24 H 5.320273 4.233802 5.311322 4.098758 4.344175 25 H 4.541383 2.945698 4.027909 2.525865 3.059503 26 H 5.567086 4.068226 4.978478 4.600711 3.706821 27 H 5.010772 2.831833 3.788188 3.259854 2.197256 28 H 4.556721 2.844686 3.168371 3.848083 2.262177 29 H 5.134682 4.069719 4.511269 5.031838 3.747834 16 17 18 19 20 16 H 0.000000 17 H 2.514614 0.000000 18 H 2.716454 1.787108 0.000000 19 O 4.314403 2.500126 3.174717 0.000000 20 H 4.693288 2.504941 3.099660 0.942247 0.000000 21 H 4.182550 3.001561 2.385368 2.022930 2.212774 22 C 4.704000 4.403281 4.634863 2.880731 3.775450 23 H 5.054137 4.419610 5.031191 2.652358 3.561034 24 H 5.465253 4.932449 4.900283 3.093394 3.851482 25 H 5.048117 5.219731 5.418460 3.953360 4.863544 26 H 4.223253 4.386703 3.418967 3.884727 4.370463 27 H 4.045098 4.942502 4.399275 4.597151 5.314672 28 H 2.500663 4.343632 3.656511 5.227886 5.760172 29 H 2.738174 3.657516 2.343108 4.594014 4.878956 21 22 23 24 25 21 H 0.000000 22 C 3.036661 0.000000 23 H 3.512382 1.112788 0.000000 24 H 2.867458 1.113590 1.800667 0.000000 25 H 3.998047 1.113121 1.795119 1.799989 0.000000 26 H 2.272419 2.985853 3.988090 2.834103 3.378149 27 H 3.608358 2.728498 3.777643 3.031371 2.525489 28 H 4.277597 4.425892 5.239919 4.964557 4.424519 29 H 3.219502 4.591857 5.390602 4.854851 4.969576 26 27 28 29 26 H 0.000000 27 H 1.780684 0.000000 28 H 2.970203 2.365530 0.000000 29 H 2.393124 2.979491 1.791031 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215471 1.740194 0.148691 2 6 0 -0.676998 1.001588 1.390389 3 6 0 0.151577 -0.152910 0.767843 4 6 0 1.408876 0.540934 0.179219 5 6 0 0.864090 1.212330 -1.097309 6 6 0 -0.646424 0.896278 -1.013729 7 6 0 -0.693825 -0.551167 -0.470863 8 6 0 -0.073327 -1.597005 -1.419820 9 1 0 0.945378 -1.362285 -1.789836 10 1 0 -0.008417 -2.592335 -0.925019 11 1 0 -0.700762 -1.714794 -2.332469 12 6 0 -2.117720 -1.064683 -0.165398 13 1 0 -2.714779 -1.137125 -1.102844 14 1 0 -2.082574 -2.079879 0.290877 15 1 0 -2.714988 -0.436402 0.527806 16 1 0 -1.184312 1.051775 -1.979328 17 1 0 1.316422 0.791902 -2.024892 18 1 0 1.063235 2.309474 -1.115702 19 8 0 2.437835 -0.372595 -0.117798 20 1 0 3.160281 0.120742 -0.467824 21 1 0 1.852554 1.282500 0.887366 22 6 0 0.455248 -1.264156 1.772461 23 1 0 1.013801 -2.103116 1.300803 24 1 0 1.071512 -0.870748 2.612420 25 1 0 -0.480582 -1.685446 2.203478 26 1 0 -0.064502 1.663307 2.046578 27 1 0 -1.504854 0.616441 2.029481 28 1 0 -2.330384 1.756781 0.128467 29 1 0 -0.875853 2.801549 0.104116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3914446 1.1639923 1.0867847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.1051101851 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 2.74D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 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) = -467.250870041 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0053 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11913 -10.21946 -10.17866 -10.17755 -10.17086 Alpha occ. eigenvalues -- -10.16614 -10.16567 -10.16553 -10.16149 -10.15530 Alpha occ. eigenvalues -- -10.15371 -1.03544 -0.88123 -0.76057 -0.75171 Alpha occ. eigenvalues -- -0.73644 -0.66961 -0.66211 -0.63259 -0.60576 Alpha occ. eigenvalues -- -0.53962 -0.52133 -0.50823 -0.47781 -0.47036 Alpha occ. eigenvalues -- -0.44960 -0.43091 -0.41445 -0.40109 -0.39276 Alpha occ. eigenvalues -- -0.38744 -0.38439 -0.37332 -0.36820 -0.35956 Alpha occ. eigenvalues -- -0.33864 -0.33527 -0.32819 -0.31516 -0.30788 Alpha occ. eigenvalues -- -0.30063 -0.28581 -0.26897 Alpha virt. eigenvalues -- -0.00273 0.00460 0.01364 0.01439 0.02829 Alpha virt. eigenvalues -- 0.03486 0.04289 0.04459 0.04546 0.06393 Alpha virt. eigenvalues -- 0.06649 0.06908 0.07179 0.07359 0.08203 Alpha virt. eigenvalues -- 0.08796 0.09260 0.10353 0.10918 0.11332 Alpha virt. eigenvalues -- 0.11604 0.12222 0.12510 0.13203 0.13493 Alpha virt. eigenvalues -- 0.14264 0.14561 0.15032 0.15354 0.15585 Alpha virt. eigenvalues -- 0.16622 0.16694 0.17384 0.17521 0.17821 Alpha virt. eigenvalues -- 0.19022 0.19335 0.19730 0.20038 0.20156 Alpha virt. eigenvalues -- 0.20718 0.21504 0.21591 0.22682 0.22765 Alpha virt. eigenvalues -- 0.23059 0.23980 0.24270 0.24833 0.25240 Alpha virt. eigenvalues -- 0.25629 0.26069 0.26470 0.26723 0.27336 Alpha virt. eigenvalues -- 0.28138 0.28478 0.29284 0.29745 0.30106 Alpha virt. eigenvalues -- 0.30197 0.31454 0.31921 0.32175 0.33171 Alpha virt. eigenvalues -- 0.33693 0.34119 0.34590 0.36799 0.36866 Alpha virt. eigenvalues -- 0.39069 0.40565 0.41047 0.41769 0.43142 Alpha virt. eigenvalues -- 0.45400 0.46675 0.47574 0.47669 0.49905 Alpha virt. eigenvalues -- 0.50028 0.50984 0.51484 0.51896 0.52672 Alpha virt. eigenvalues -- 0.54966 0.55358 0.55681 0.56251 0.57712 Alpha virt. eigenvalues -- 0.58161 0.59292 0.59580 0.59870 0.61057 Alpha virt. eigenvalues -- 0.61895 0.62481 0.63039 0.63863 0.64298 Alpha virt. eigenvalues -- 0.65107 0.65351 0.65908 0.66319 0.66476 Alpha virt. eigenvalues -- 0.67218 0.67974 0.68734 0.68878 0.69814 Alpha virt. eigenvalues -- 0.70570 0.71747 0.72059 0.72954 0.73509 Alpha virt. eigenvalues -- 0.74392 0.75672 0.76195 0.76658 0.77947 Alpha virt. eigenvalues -- 0.78652 0.82590 0.83245 0.84294 0.86827 Alpha virt. eigenvalues -- 0.87610 0.88842 0.89581 0.92084 0.94871 Alpha virt. eigenvalues -- 0.97188 0.97598 1.02699 1.03301 1.04600 Alpha virt. eigenvalues -- 1.05809 1.07983 1.09207 1.09821 1.11487 Alpha virt. eigenvalues -- 1.11846 1.13225 1.14588 1.15446 1.16348 Alpha virt. eigenvalues -- 1.17197 1.19259 1.19567 1.20858 1.21780 Alpha virt. eigenvalues -- 1.23645 1.23952 1.24801 1.25705 1.26159 Alpha virt. eigenvalues -- 1.27197 1.28659 1.29654 1.30611 1.31547 Alpha virt. eigenvalues -- 1.33037 1.35199 1.35934 1.36821 1.37532 Alpha virt. eigenvalues -- 1.38705 1.41393 1.42490 1.43762 1.43884 Alpha virt. eigenvalues -- 1.44757 1.45947 1.46411 1.46600 1.48883 Alpha virt. eigenvalues -- 1.50137 1.50525 1.52659 1.53339 1.54565 Alpha virt. eigenvalues -- 1.56917 1.58900 1.60272 1.62109 1.65848 Alpha virt. eigenvalues -- 1.67090 1.70003 1.73135 1.76229 1.76829 Alpha virt. eigenvalues -- 1.79900 1.80385 1.83507 1.84466 1.87171 Alpha virt. eigenvalues -- 1.87394 1.88751 1.88821 1.90041 1.90877 Alpha virt. eigenvalues -- 1.91405 1.95605 1.96297 1.97016 2.00282 Alpha virt. eigenvalues -- 2.01484 2.03652 2.04718 2.06963 2.09857 Alpha virt. eigenvalues -- 2.13613 2.16258 2.17663 2.20743 2.22541 Alpha virt. eigenvalues -- 2.23431 2.25294 2.26055 2.26625 2.27040 Alpha virt. eigenvalues -- 2.28627 2.31520 2.32200 2.32729 2.34866 Alpha virt. eigenvalues -- 2.35550 2.36642 2.37238 2.37994 2.38834 Alpha virt. eigenvalues -- 2.39151 2.40268 2.42016 2.42398 2.44394 Alpha virt. eigenvalues -- 2.45392 2.46637 2.47682 2.49140 2.51741 Alpha virt. eigenvalues -- 2.52523 2.60327 2.63080 2.69469 2.71216 Alpha virt. eigenvalues -- 2.72962 2.76364 2.76921 2.80620 2.82217 Alpha virt. eigenvalues -- 2.83430 2.84833 2.86764 2.88387 2.89078 Alpha virt. eigenvalues -- 2.90820 2.91279 2.93565 2.95233 2.97461 Alpha virt. eigenvalues -- 2.99652 3.01502 3.03296 3.04427 3.09693 Alpha virt. eigenvalues -- 3.11760 3.13439 3.16730 3.17928 3.21603 Alpha virt. eigenvalues -- 3.23866 3.26758 3.28597 3.29085 3.31068 Alpha virt. eigenvalues -- 3.31808 3.37477 3.39179 3.40464 3.41826 Alpha virt. eigenvalues -- 3.44397 3.45512 3.50500 3.52122 3.54536 Alpha virt. eigenvalues -- 3.55240 3.56404 3.58544 3.59796 3.60223 Alpha virt. eigenvalues -- 3.61945 3.63878 3.64312 3.66203 3.66994 Alpha virt. eigenvalues -- 3.68466 3.69832 3.70390 3.70901 3.71820 Alpha virt. eigenvalues -- 3.72678 3.74360 3.75355 3.76049 3.76727 Alpha virt. eigenvalues -- 3.77147 3.78669 3.80834 3.82548 3.83225 Alpha virt. eigenvalues -- 3.86331 3.91390 3.93811 3.95519 3.97942 Alpha virt. eigenvalues -- 3.98683 4.00933 4.05236 4.06028 4.08935 Alpha virt. eigenvalues -- 4.11631 4.15246 4.16007 4.19547 4.20745 Alpha virt. eigenvalues -- 4.21604 4.24593 4.26483 4.28993 4.31656 Alpha virt. eigenvalues -- 4.33140 4.34541 4.35249 4.38041 4.40543 Alpha virt. eigenvalues -- 4.45289 4.48937 4.49688 4.56668 4.59511 Alpha virt. eigenvalues -- 4.64839 4.65381 4.74426 5.16913 5.58200 Alpha virt. eigenvalues -- 5.91807 6.94419 7.04274 7.09448 7.20614 Alpha virt. eigenvalues -- 7.37722 23.84575 23.86768 23.95156 23.96886 Alpha virt. eigenvalues -- 24.02096 24.04194 24.08789 24.09886 24.20337 Alpha virt. eigenvalues -- 24.27369 50.06867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.301902 -0.750480 0.457427 0.246413 -0.102116 -0.549891 2 C -0.750480 6.831959 -0.899794 -0.044591 0.028203 0.747377 3 C 0.457427 -0.899794 9.288407 -1.545500 0.490218 -0.292270 4 C 0.246413 -0.044591 -1.545500 6.939446 -0.522548 0.126653 5 C -0.102116 0.028203 0.490218 -0.522548 6.094750 -0.302880 6 C -0.549891 0.747377 -0.292270 0.126653 -0.302880 7.210699 7 C 0.070435 0.118156 -2.326378 1.019891 0.119727 -0.974223 8 C -0.256556 0.122625 0.122810 -0.240108 0.065227 0.251703 9 H -0.007056 -0.003422 -0.023757 0.003315 0.000022 -0.037621 10 H -0.004190 0.006260 -0.037294 0.001675 0.001506 0.040530 11 H 0.002856 0.002211 0.049866 -0.005443 0.008052 -0.029620 12 C 0.247130 -0.289240 0.430911 -0.133139 -0.123669 -0.221034 13 H 0.003854 0.001778 0.037910 -0.001507 0.002301 -0.019293 14 H 0.000258 0.004827 -0.023711 0.004977 -0.002517 0.034785 15 H 0.014966 -0.008845 -0.018603 -0.004724 -0.003916 -0.053206 16 H -0.024880 -0.006759 0.026666 0.009516 -0.033548 0.406599 17 H 0.035282 -0.022311 0.036018 -0.049134 0.406893 -0.043078 18 H -0.032128 0.016608 0.016189 -0.104877 0.511380 -0.085497 19 O -0.042020 0.083050 0.187360 -0.056965 0.025811 0.083495 20 H 0.003981 -0.011638 -0.151423 0.219249 -0.069279 0.000206 21 H 0.017980 -0.064531 -0.006208 0.452331 -0.076516 0.024372 22 C -0.079670 -0.187611 -0.300759 -0.216902 -0.104060 -0.158054 23 H -0.005397 0.036835 -0.010354 -0.034116 0.000520 0.001943 24 H -0.003775 -0.015731 0.000941 -0.030442 -0.003504 -0.000454 25 H 0.008001 -0.040528 -0.035284 0.029788 -0.000167 -0.004708 26 H -0.099321 0.529678 -0.102140 -0.048633 0.008216 0.039365 27 H -0.022878 0.403202 -0.038036 0.049936 -0.012947 0.028339 28 H 0.359507 0.039310 -0.061798 -0.026316 0.031793 -0.055614 29 H 0.517917 -0.129101 0.062603 0.011833 -0.014547 -0.090881 7 8 9 10 11 12 1 C 0.070435 -0.256556 -0.007056 -0.004190 0.002856 0.247130 2 C 0.118156 0.122625 -0.003422 0.006260 0.002211 -0.289240 3 C -2.326378 0.122810 -0.023757 -0.037294 0.049866 0.430911 4 C 1.019891 -0.240108 0.003315 0.001675 -0.005443 -0.133139 5 C 0.119727 0.065227 0.000022 0.001506 0.008052 -0.123669 6 C -0.974223 0.251703 -0.037621 0.040530 -0.029620 -0.221034 7 C 8.928148 -0.327350 0.009916 0.020059 -0.033580 -0.596211 8 C -0.327350 6.104789 0.409636 0.390225 0.394850 -0.595573 9 H 0.009916 0.409636 0.535014 -0.029021 -0.034110 0.039650 10 H 0.020059 0.390225 -0.029021 0.560581 -0.030177 -0.039422 11 H -0.033580 0.394850 -0.034110 -0.030177 0.578929 -0.027587 12 C -0.596211 -0.595573 0.039650 -0.039422 -0.027587 6.438536 13 H -0.036363 -0.030745 0.000271 -0.000031 0.001811 0.409516 14 H 0.008972 -0.027900 0.000310 0.001596 -0.000203 0.391421 15 H 0.026093 0.040613 -0.000517 0.000091 0.000363 0.377808 16 H -0.041917 -0.009852 0.000132 -0.000437 0.002633 0.004889 17 H -0.026856 0.001700 -0.003796 0.000253 0.000664 0.003161 18 H 0.026315 -0.001558 0.000270 0.000002 -0.000113 -0.000071 19 O -0.150500 0.025371 -0.012442 0.002281 0.002182 -0.017558 20 H 0.051562 -0.001574 -0.000328 0.000025 -0.000077 -0.007683 21 H -0.031066 -0.009961 -0.000375 0.000077 0.000089 0.006947 22 C -0.122793 0.085757 0.007010 -0.011734 -0.004175 0.148448 23 H -0.027562 0.015251 0.000199 -0.000486 -0.000048 -0.009650 24 H 0.021979 0.000592 -0.000046 -0.000117 0.000028 0.003873 25 H -0.037186 -0.005249 0.000085 0.000131 -0.000063 0.012537 26 H 0.017910 0.005281 0.000014 -0.000012 0.000023 -0.005425 27 H -0.014273 0.005941 0.000012 0.000046 0.000014 -0.019731 28 H 0.047910 0.004096 0.000031 -0.000003 0.000026 -0.001127 29 H -0.003706 0.004142 0.000008 0.000024 -0.000016 -0.007202 13 14 15 16 17 18 1 C 0.003854 0.000258 0.014966 -0.024880 0.035282 -0.032128 2 C 0.001778 0.004827 -0.008845 -0.006759 -0.022311 0.016608 3 C 0.037910 -0.023711 -0.018603 0.026666 0.036018 0.016189 4 C -0.001507 0.004977 -0.004724 0.009516 -0.049134 -0.104877 5 C 0.002301 -0.002517 -0.003916 -0.033548 0.406893 0.511380 6 C -0.019293 0.034785 -0.053206 0.406599 -0.043078 -0.085497 7 C -0.036363 0.008972 0.026093 -0.041917 -0.026856 0.026315 8 C -0.030745 -0.027900 0.040613 -0.009852 0.001700 -0.001558 9 H 0.000271 0.000310 -0.000517 0.000132 -0.003796 0.000270 10 H -0.000031 0.001596 0.000091 -0.000437 0.000253 0.000002 11 H 0.001811 -0.000203 0.000363 0.002633 0.000664 -0.000113 12 C 0.409516 0.391421 0.377808 0.004889 0.003161 -0.000071 13 H 0.562177 -0.028005 -0.031696 0.003022 0.000055 -0.000019 14 H -0.028005 0.556576 -0.033729 -0.000354 -0.000006 0.000021 15 H -0.031696 -0.033729 0.564839 0.000180 0.000024 -0.000007 16 H 0.003022 -0.000354 0.000180 0.606460 -0.006204 -0.000798 17 H 0.000055 -0.000006 0.000024 -0.006204 0.597855 -0.045090 18 H -0.000019 0.000021 -0.000007 -0.000798 -0.045090 0.598400 19 O -0.000011 0.000052 0.000029 -0.001485 -0.012962 0.005865 20 H -0.000001 -0.000000 0.000001 0.000005 0.003164 0.001257 21 H 0.000025 -0.000009 0.000014 -0.000271 0.005880 -0.013831 22 C -0.003871 -0.019850 0.012880 0.006169 0.005706 -0.000118 23 H -0.000081 0.000086 0.000023 -0.000008 0.000033 -0.000008 24 H 0.000033 -0.000052 -0.000031 0.000041 0.000014 -0.000015 25 H 0.000111 -0.000901 -0.000627 0.000014 0.000035 0.000015 26 H 0.000011 -0.000019 0.000042 -0.000117 -0.000053 -0.000299 27 H 0.000342 -0.000105 -0.003584 -0.000345 0.000189 -0.000037 28 H 0.000113 0.000310 -0.003974 -0.006742 -0.000662 0.000764 29 H -0.000059 -0.000002 0.000031 -0.000106 0.000659 0.002875 19 20 21 22 23 24 1 C -0.042020 0.003981 0.017980 -0.079670 -0.005397 -0.003775 2 C 0.083050 -0.011638 -0.064531 -0.187611 0.036835 -0.015731 3 C 0.187360 -0.151423 -0.006208 -0.300759 -0.010354 0.000941 4 C -0.056965 0.219249 0.452331 -0.216902 -0.034116 -0.030442 5 C 0.025811 -0.069279 -0.076516 -0.104060 0.000520 -0.003504 6 C 0.083495 0.000206 0.024372 -0.158054 0.001943 -0.000454 7 C -0.150500 0.051562 -0.031066 -0.122793 -0.027562 0.021979 8 C 0.025371 -0.001574 -0.009961 0.085757 0.015251 0.000592 9 H -0.012442 -0.000328 -0.000375 0.007010 0.000199 -0.000046 10 H 0.002281 0.000025 0.000077 -0.011734 -0.000486 -0.000117 11 H 0.002182 -0.000077 0.000089 -0.004175 -0.000048 0.000028 12 C -0.017558 -0.007683 0.006947 0.148448 -0.009650 0.003873 13 H -0.000011 -0.000001 0.000025 -0.003871 -0.000081 0.000033 14 H 0.000052 -0.000000 -0.000009 -0.019850 0.000086 -0.000052 15 H 0.000029 0.000001 0.000014 0.012880 0.000023 -0.000031 16 H -0.001485 0.000005 -0.000271 0.006169 -0.000008 0.000041 17 H -0.012962 0.003164 0.005880 0.005706 0.000033 0.000014 18 H 0.005865 0.001257 -0.013831 -0.000118 -0.000008 -0.000015 19 O 8.287984 0.192471 -0.070458 -0.068602 -0.010547 0.000418 20 H 0.192471 0.527502 -0.010321 -0.018484 -0.000051 0.000181 21 H -0.070458 -0.010321 0.653109 0.051263 0.000050 0.001649 22 C -0.068602 -0.018484 0.051263 6.120377 0.418204 0.390884 23 H -0.010547 -0.000051 0.000050 0.418204 0.533255 -0.028098 24 H 0.000418 0.000181 0.001649 0.390884 -0.028098 0.563223 25 H 0.000408 0.000049 -0.000161 0.435911 -0.033064 -0.029099 26 H 0.001628 0.000028 0.003381 0.010031 -0.000336 0.001959 27 H -0.000858 0.000041 0.001208 -0.036434 0.000185 0.000266 28 H 0.000351 -0.000014 -0.000037 0.002284 0.000022 0.000016 29 H -0.000032 0.000025 -0.001086 0.000274 0.000028 -0.000015 25 26 27 28 29 1 C 0.008001 -0.099321 -0.022878 0.359507 0.517917 2 C -0.040528 0.529678 0.403202 0.039310 -0.129101 3 C -0.035284 -0.102140 -0.038036 -0.061798 0.062603 4 C 0.029788 -0.048633 0.049936 -0.026316 0.011833 5 C -0.000167 0.008216 -0.012947 0.031793 -0.014547 6 C -0.004708 0.039365 0.028339 -0.055614 -0.090881 7 C -0.037186 0.017910 -0.014273 0.047910 -0.003706 8 C -0.005249 0.005281 0.005941 0.004096 0.004142 9 H 0.000085 0.000014 0.000012 0.000031 0.000008 10 H 0.000131 -0.000012 0.000046 -0.000003 0.000024 11 H -0.000063 0.000023 0.000014 0.000026 -0.000016 12 C 0.012537 -0.005425 -0.019731 -0.001127 -0.007202 13 H 0.000111 0.000011 0.000342 0.000113 -0.000059 14 H -0.000901 -0.000019 -0.000105 0.000310 -0.000002 15 H -0.000627 0.000042 -0.003584 -0.003974 0.000031 16 H 0.000014 -0.000117 -0.000345 -0.006742 -0.000106 17 H 0.000035 -0.000053 0.000189 -0.000662 0.000659 18 H 0.000015 -0.000299 -0.000037 0.000764 0.002875 19 O 0.000408 0.001628 -0.000858 0.000351 -0.000032 20 H 0.000049 0.000028 0.000041 -0.000014 0.000025 21 H -0.000161 0.003381 0.001208 -0.000037 -0.001086 22 C 0.435911 0.010031 -0.036434 0.002284 0.000274 23 H -0.033064 -0.000336 0.000185 0.000022 0.000028 24 H -0.029099 0.001959 0.000266 0.000016 -0.000015 25 H 0.571549 0.000442 0.003077 -0.000013 -0.000031 26 H 0.000442 0.593194 -0.043767 0.006367 -0.014079 27 H 0.003077 -0.043767 0.608603 -0.020356 0.006389 28 H -0.000013 0.006367 -0.020356 0.625429 -0.043699 29 H -0.000031 -0.014079 0.006389 -0.043699 0.601773 Mulliken charges: 1 1 C -0.307552 2 C -0.497499 3 C 0.665980 4 C -0.050079 5 C -0.422407 6 C -0.077742 7 C 0.262890 8 C -0.544183 9 H 0.146596 10 H 0.127560 11 H 0.120618 12 C -0.420502 13 H 0.128352 14 H 0.133173 15 H 0.125461 16 H 0.067497 17 H 0.112566 18 H 0.104506 19 O -0.454316 20 H 0.271127 21 H 0.066456 22 C -0.362083 23 H 0.153173 24 H 0.125281 25 H 0.124929 26 H 0.096632 27 H 0.105562 28 H 0.102025 29 H 0.095981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.109547 2 C -0.295305 3 C 0.665980 4 C 0.016376 5 C -0.205335 6 C -0.010246 7 C 0.262890 8 C -0.149409 12 C -0.033516 19 O -0.183188 22 C 0.041300 Electronic spatial extent (au): = 1533.9504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0947 Y= 1.3935 Z= -0.3427 Tot= 1.4381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9741 YY= -72.2465 ZZ= -71.5618 XY= 4.2143 XZ= -1.7867 YZ= 0.0568 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9534 YY= -1.3191 ZZ= -0.6343 XY= 4.2143 XZ= -1.7867 YZ= 0.0568 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.2762 YYY= -0.1674 ZZZ= -3.2940 XYY= 4.8692 XXY= 10.7010 XXZ= -6.6695 XZZ= 4.2256 YZZ= 0.8598 YYZ= 1.4045 XYZ= 0.6110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.6759 YYYY= -699.3482 ZZZZ= -614.3211 XXXY= 21.9259 XXXZ= -28.9321 YYYX= 2.0543 YYYZ= -2.3516 ZZZX= 0.3996 ZZZY= 3.4305 XXYY= -262.9256 XXZZ= -231.3916 YYZZ= -226.5344 XXYZ= 0.4538 YYXZ= -0.7080 ZZXY= 2.6533 N-N= 7.161051101851D+02 E-N=-2.517890716521D+03 KE= 4.647802829005D+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 -0.013599820 -0.003126827 -0.015804802 2 6 -0.012943748 0.000047081 0.009040050 3 6 -0.002959984 -0.002477881 0.030889846 4 6 -0.006582871 0.010622690 -0.001395422 5 6 -0.003022718 0.006301748 -0.018778960 6 6 0.000070481 -0.002393455 -0.031117902 7 6 0.003455259 -0.000739959 -0.008273419 8 6 0.016091305 0.002665059 -0.001137469 9 1 -0.009825050 -0.009803438 0.003487367 10 1 -0.004683539 0.005033070 -0.010536146 11 1 -0.005766641 0.003156831 0.010197978 12 6 -0.007670204 -0.011873615 0.001193828 13 1 -0.001401734 0.006472643 0.010793585 14 1 -0.002890674 0.006458060 -0.010462085 15 1 0.011712666 0.004237406 -0.000272424 16 1 -0.003070284 0.004698802 0.012214872 17 1 -0.011872374 -0.001144599 0.008806081 18 1 0.006635059 -0.010627019 0.004418508 19 8 0.009588915 -0.019757145 0.016786930 20 1 0.007227839 0.020386219 -0.004796129 21 1 0.000887173 -0.013565041 -0.004865832 22 6 0.004627232 -0.000387501 0.010001995 23 1 -0.013235337 0.002115280 -0.001851520 24 1 0.005825123 -0.008716614 -0.006374969 25 1 0.003389300 0.011540471 -0.002998085 26 1 0.008608260 -0.010343471 -0.003891442 27 1 0.008223026 0.011027700 -0.003992676 28 1 0.006025162 0.011851957 0.004850793 29 1 0.007158179 -0.011658454 0.003867446 ------------------------------------------------------------------- Cartesian Forces: Max 0.031117902 RMS 0.009699250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022016997 RMS 0.005005515 Search for a local minimum. Step number 1 out of a maximum of 174 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 0.00296 0.00389 0.00658 Eigenvalues --- 0.01590 0.01765 0.02240 0.02642 0.02882 Eigenvalues --- 0.03530 0.03588 0.04096 0.04285 0.04399 Eigenvalues --- 0.04543 0.04939 0.04943 0.05019 0.05074 Eigenvalues --- 0.05251 0.05435 0.05437 0.05463 0.05571 Eigenvalues --- 0.05639 0.05929 0.06041 0.06642 0.06664 Eigenvalues --- 0.06723 0.06789 0.07614 0.07973 0.08747 Eigenvalues --- 0.09102 0.10247 0.11126 0.11606 0.13561 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16905 0.21498 0.23525 0.25035 0.25355 Eigenvalues --- 0.25637 0.27784 0.27866 0.28152 0.28161 Eigenvalues --- 0.28298 0.29562 0.31845 0.31953 0.32050 Eigenvalues --- 0.32053 0.32054 0.32059 0.32128 0.32144 Eigenvalues --- 0.32202 0.32204 0.32223 0.32225 0.32240 Eigenvalues --- 0.32272 0.32307 0.32605 0.32712 0.44374 Eigenvalues --- 0.59474 RFO step: Lambda=-1.73883601D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03026668 RMS(Int)= 0.00046173 Iteration 2 RMS(Cart)= 0.00048647 RMS(Int)= 0.00023026 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00023026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91368 0.00998 0.00000 0.03210 0.03211 2.94578 R2 2.91975 -0.00067 0.00000 -0.00413 -0.00423 2.91552 R3 2.10746 -0.01413 0.00000 -0.04181 -0.04181 2.06565 R4 2.10753 -0.01411 0.00000 -0.04177 -0.04177 2.06576 R5 2.93180 -0.00019 0.00000 0.00081 0.00091 2.93271 R6 2.10737 -0.01379 0.00000 -0.04079 -0.04079 2.06658 R7 2.10611 -0.01417 0.00000 -0.04183 -0.04183 2.06428 R8 2.93285 -0.00183 0.00000 -0.00649 -0.00656 2.92629 R9 2.93225 0.00802 0.00000 0.03079 0.03088 2.96313 R10 2.88846 -0.00226 0.00000 -0.00722 -0.00722 2.88124 R11 2.91354 0.01110 0.00000 0.03644 0.03649 2.95003 R12 2.66009 0.01990 0.00000 0.04316 0.04316 2.70325 R13 2.11129 -0.01176 0.00000 -0.03503 -0.03503 2.07626 R14 2.92055 -0.00193 0.00000 -0.00628 -0.00619 2.91436 R15 2.10581 -0.01424 0.00000 -0.04204 -0.04204 2.06378 R16 2.10746 -0.01317 0.00000 -0.03898 -0.03898 2.06849 R17 2.92270 0.00649 0.00000 0.02054 0.02038 2.94308 R18 2.10930 -0.01342 0.00000 -0.03983 -0.03983 2.06947 R19 2.91491 -0.00431 0.00000 -0.01434 -0.01434 2.90057 R20 2.91807 -0.00492 0.00000 -0.01645 -0.01645 2.90163 R21 2.09561 -0.01352 0.00000 -0.03924 -0.03924 2.05637 R22 2.10408 -0.01254 0.00000 -0.03689 -0.03689 2.06718 R23 2.10472 -0.01152 0.00000 -0.03395 -0.03395 2.07077 R24 2.10476 -0.01245 0.00000 -0.03667 -0.03667 2.06809 R25 2.10435 -0.01249 0.00000 -0.03678 -0.03678 2.06757 R26 2.09751 -0.01210 0.00000 -0.03524 -0.03524 2.06227 R27 1.78059 0.02202 0.00000 0.03597 0.03597 1.81656 R28 2.10287 -0.01340 0.00000 -0.03936 -0.03936 2.06351 R29 2.10438 -0.01216 0.00000 -0.03579 -0.03579 2.06859 R30 2.10349 -0.01232 0.00000 -0.03621 -0.03621 2.06728 A1 1.78811 -0.00074 0.00000 0.00295 0.00280 1.79091 A2 1.95074 0.00084 0.00000 0.00579 0.00567 1.95641 A3 1.96246 0.00062 0.00000 0.00520 0.00536 1.96782 A4 1.94194 0.00067 0.00000 0.00647 0.00667 1.94860 A5 1.95797 -0.00081 0.00000 -0.01443 -0.01458 1.94339 A6 1.86456 -0.00053 0.00000 -0.00547 -0.00550 1.85906 A7 1.79244 0.00407 0.00000 0.02781 0.02798 1.82042 A8 1.96215 -0.00025 0.00000 0.00851 0.00852 1.97066 A9 1.94758 -0.00022 0.00000 0.00203 0.00238 1.94996 A10 1.96529 -0.00271 0.00000 -0.02016 -0.02031 1.94498 A11 1.94943 -0.00220 0.00000 -0.02181 -0.02225 1.92718 A12 1.85003 0.00118 0.00000 0.00299 0.00262 1.85264 A13 1.82571 0.00056 0.00000 -0.00071 -0.00134 1.82437 A14 1.79297 -0.00420 0.00000 -0.02770 -0.02815 1.76482 A15 1.96424 0.00206 0.00000 0.02172 0.02186 1.98610 A16 1.82694 -0.00306 0.00000 -0.02997 -0.03002 1.79692 A17 1.99693 -0.00092 0.00000 -0.00385 -0.00354 1.99339 A18 2.03346 0.00471 0.00000 0.03318 0.03314 2.06660 A19 1.79512 0.00043 0.00000 0.00726 0.00721 1.80233 A20 1.96283 -0.00412 0.00000 -0.02691 -0.02705 1.93577 A21 1.95849 -0.00308 0.00000 -0.05185 -0.05213 1.90636 A22 1.94571 0.00539 0.00000 0.04550 0.04547 1.99118 A23 1.95634 -0.00158 0.00000 -0.01338 -0.01440 1.94194 A24 1.84856 0.00281 0.00000 0.03720 0.03620 1.88477 A25 1.78393 0.00278 0.00000 0.02356 0.02358 1.80751 A26 1.96218 -0.00383 0.00000 -0.03906 -0.03893 1.92324 A27 1.95948 0.00087 0.00000 0.01243 0.01232 1.97179 A28 1.94399 0.00067 0.00000 0.00738 0.00751 1.95150 A29 1.95693 -0.00181 0.00000 -0.01190 -0.01201 1.94492 A30 1.85976 0.00120 0.00000 0.00684 0.00688 1.86663 A31 1.86393 0.00080 0.00000 -0.00192 -0.00238 1.86155 A32 1.80885 -0.00126 0.00000 -0.01710 -0.01722 1.79163 A33 1.97933 0.00005 0.00000 0.00821 0.00826 1.98759 A34 1.81349 -0.00364 0.00000 -0.02806 -0.02835 1.78515 A35 1.97765 0.00154 0.00000 0.01423 0.01435 1.99200 A36 2.00342 0.00200 0.00000 0.01869 0.01887 2.02229 A37 1.59410 0.00436 0.00000 0.04009 0.04022 1.63432 A38 2.03306 -0.00287 0.00000 -0.01878 -0.01898 2.01407 A39 2.01510 -0.00190 0.00000 -0.01743 -0.01742 1.99768 A40 1.98916 -0.00084 0.00000 -0.00076 -0.00062 1.98854 A41 1.99207 -0.00288 0.00000 -0.01471 -0.01457 1.97750 A42 1.84124 0.00353 0.00000 0.01132 0.01108 1.85232 A43 2.01672 -0.00441 0.00000 -0.02222 -0.02226 1.99447 A44 1.93495 0.00051 0.00000 -0.00190 -0.00199 1.93296 A45 1.92752 -0.00219 0.00000 -0.01014 -0.01015 1.91737 A46 1.85869 0.00166 0.00000 0.00590 0.00580 1.86449 A47 1.84053 0.00487 0.00000 0.03598 0.03601 1.87654 A48 1.87806 0.00006 0.00000 -0.00492 -0.00498 1.87307 A49 1.92777 -0.00132 0.00000 -0.00894 -0.00899 1.91878 A50 1.93384 -0.00014 0.00000 -0.00187 -0.00189 1.93195 A51 2.01694 -0.00334 0.00000 -0.01615 -0.01616 2.00078 A52 1.87810 -0.00006 0.00000 -0.00567 -0.00572 1.87238 A53 1.84836 0.00290 0.00000 0.01849 0.01846 1.86682 A54 1.85159 0.00234 0.00000 0.01598 0.01599 1.86759 A55 1.87450 0.00437 0.00000 0.02465 0.02465 1.89915 A56 1.94901 0.00035 0.00000 0.00292 0.00292 1.95192 A57 1.92715 0.00230 0.00000 0.01118 0.01119 1.93834 A58 1.94188 -0.00160 0.00000 -0.00817 -0.00815 1.93373 A59 1.88417 -0.00165 0.00000 -0.01088 -0.01088 1.87329 A60 1.87630 0.00119 0.00000 0.01005 0.01006 1.88636 A61 1.88273 -0.00067 0.00000 -0.00558 -0.00555 1.87718 D1 0.01775 -0.00041 0.00000 -0.01644 -0.01686 0.00090 D2 2.13445 -0.00127 0.00000 -0.01897 -0.01911 2.11534 D3 -2.07280 -0.00009 0.00000 -0.00795 -0.00822 -2.08102 D4 2.09848 0.00035 0.00000 -0.00435 -0.00459 2.09389 D5 -2.06801 -0.00051 0.00000 -0.00688 -0.00684 -2.07485 D6 0.00792 0.00067 0.00000 0.00414 0.00405 0.01198 D7 -2.08769 0.00070 0.00000 -0.00364 -0.00385 -2.09155 D8 0.02901 -0.00015 0.00000 -0.00617 -0.00611 0.02290 D9 2.10494 0.00103 0.00000 0.00485 0.00479 2.10972 D10 -1.28659 0.00316 0.00000 0.03570 0.03565 -1.25094 D11 0.62216 -0.00108 0.00000 -0.00296 -0.00312 0.61903 D12 2.80575 0.00055 0.00000 0.01328 0.01319 2.81894 D13 2.90971 0.00228 0.00000 0.02415 0.02413 2.93384 D14 -1.46473 -0.00197 0.00000 -0.01451 -0.01464 -1.47937 D15 0.71886 -0.00033 0.00000 0.00172 0.00167 0.72053 D16 0.82195 0.00304 0.00000 0.03646 0.03643 0.85838 D17 2.73070 -0.00121 0.00000 -0.00220 -0.00234 2.72836 D18 -1.36890 0.00043 0.00000 0.01404 0.01397 -1.35492 D19 1.25620 -0.00183 0.00000 -0.00592 -0.00611 1.25009 D20 -0.64802 0.00279 0.00000 0.03662 0.03626 -0.61176 D21 -2.84888 -0.00134 0.00000 0.00197 0.00201 -2.84687 D22 -0.85835 -0.00267 0.00000 -0.02307 -0.02299 -0.88134 D23 -2.76257 0.00195 0.00000 0.01947 0.01937 -2.74319 D24 1.31975 -0.00218 0.00000 -0.01518 -0.01487 1.30488 D25 -2.93771 -0.00078 0.00000 0.00218 0.00191 -2.93581 D26 1.44126 0.00384 0.00000 0.04473 0.04427 1.48553 D27 -0.75961 -0.00029 0.00000 0.01007 0.01003 -0.74958 D28 -1.31728 0.00505 0.00000 0.04610 0.04595 -1.27133 D29 2.87062 0.00043 0.00000 0.00091 0.00125 2.87188 D30 0.78850 0.00186 0.00000 0.00826 0.00805 0.79655 D31 0.56202 -0.00044 0.00000 0.00486 0.00462 0.56664 D32 -1.53326 -0.00506 0.00000 -0.04033 -0.04008 -1.57334 D33 2.66780 -0.00363 0.00000 -0.03298 -0.03329 2.63452 D34 2.80870 0.00262 0.00000 0.02164 0.02155 2.83025 D35 0.71342 -0.00200 0.00000 -0.02355 -0.02315 0.69027 D36 -1.36871 -0.00057 0.00000 -0.01620 -0.01636 -1.38506 D37 0.97856 -0.00241 0.00000 -0.02538 -0.02500 0.95356 D38 3.03372 -0.00170 0.00000 -0.00861 -0.00846 3.02526 D39 -1.07486 -0.00100 0.00000 -0.02582 -0.02532 -1.10018 D40 -0.92473 -0.00052 0.00000 -0.00491 -0.00512 -0.92985 D41 1.13043 0.00019 0.00000 0.01186 0.01141 1.14185 D42 -2.97815 0.00090 0.00000 -0.00534 -0.00545 -2.98360 D43 3.13398 -0.00011 0.00000 0.00142 0.00146 3.13543 D44 -1.09405 0.00060 0.00000 0.01819 0.01800 -1.07605 D45 1.08055 0.00130 0.00000 0.00098 0.00113 1.08169 D46 3.10112 -0.00027 0.00000 0.00764 0.00790 3.10902 D47 -1.08552 -0.00057 0.00000 0.00338 0.00366 -1.08186 D48 1.00454 -0.00093 0.00000 -0.00155 -0.00128 1.00326 D49 -1.10117 0.00135 0.00000 0.02024 0.02014 -1.08103 D50 0.99538 0.00104 0.00000 0.01598 0.01590 1.01128 D51 3.08544 0.00068 0.00000 0.01105 0.01096 3.09639 D52 1.03690 0.00026 0.00000 0.00306 0.00288 1.03978 D53 3.13345 -0.00005 0.00000 -0.00120 -0.00137 3.13209 D54 -1.05968 -0.00040 0.00000 -0.00612 -0.00631 -1.06598 D55 0.06659 -0.00091 0.00000 -0.02123 -0.02173 0.04485 D56 -2.01958 -0.00151 0.00000 -0.02519 -0.02534 -2.04492 D57 2.16677 -0.00096 0.00000 -0.01509 -0.01523 2.15154 D58 2.17364 -0.00284 0.00000 -0.02608 -0.02620 2.14744 D59 0.08748 -0.00344 0.00000 -0.03005 -0.02981 0.05766 D60 -2.00935 -0.00290 0.00000 -0.01995 -0.01970 -2.02906 D61 -2.04067 0.00331 0.00000 0.04296 0.04258 -1.99809 D62 2.15635 0.00271 0.00000 0.03899 0.03897 2.19532 D63 0.05952 0.00326 0.00000 0.04910 0.04908 0.10860 D64 3.14159 0.00206 0.00000 0.02934 0.02953 -3.11206 D65 1.13584 0.00067 0.00000 0.00805 0.00902 1.14486 D66 -0.99646 -0.00236 0.00000 -0.02615 -0.02731 -1.02377 D67 1.22626 -0.00018 0.00000 0.00288 0.00270 1.22895 D68 -0.67924 0.00240 0.00000 0.03390 0.03360 -0.64563 D69 -2.86506 0.00152 0.00000 0.02166 0.02150 -2.84356 D70 -2.95804 -0.00275 0.00000 -0.02585 -0.02584 -2.98388 D71 1.41965 -0.00017 0.00000 0.00516 0.00507 1.42472 D72 -0.76617 -0.00105 0.00000 -0.00707 -0.00704 -0.77321 D73 -0.87571 -0.00199 0.00000 -0.02013 -0.02013 -0.89583 D74 -2.78120 0.00059 0.00000 0.01089 0.01078 -2.77042 D75 1.31616 -0.00029 0.00000 -0.00135 -0.00132 1.31484 D76 -0.97447 -0.00006 0.00000 0.00384 0.00382 -0.97065 D77 -3.06721 0.00113 0.00000 0.00418 0.00396 -3.06325 D78 1.09878 -0.00070 0.00000 0.00115 0.00101 1.09979 D79 0.97146 -0.00094 0.00000 -0.01449 -0.01421 0.95725 D80 -1.12128 0.00024 0.00000 -0.01414 -0.01407 -1.13535 D81 3.04471 -0.00159 0.00000 -0.01718 -0.01701 3.02769 D82 3.14071 -0.00042 0.00000 -0.00548 -0.00544 3.13527 D83 1.04797 0.00077 0.00000 -0.00513 -0.00530 1.04267 D84 -1.06923 -0.00106 0.00000 -0.00817 -0.00825 -1.07747 D85 -0.93303 -0.00073 0.00000 -0.00242 -0.00245 -0.93547 D86 1.18345 -0.00137 0.00000 -0.01243 -0.01241 1.17104 D87 -3.01976 -0.00237 0.00000 -0.02631 -0.02628 -3.04604 D88 0.89048 0.00256 0.00000 0.03668 0.03660 0.92708 D89 3.00696 0.00192 0.00000 0.02667 0.02663 3.03359 D90 -1.19625 0.00092 0.00000 0.01278 0.01276 -1.18349 D91 3.08944 0.00097 0.00000 0.02582 0.02582 3.11526 D92 -1.07727 0.00033 0.00000 0.01581 0.01586 -1.06141 D93 1.00270 -0.00068 0.00000 0.00192 0.00199 1.00469 D94 2.94970 0.00210 0.00000 0.02603 0.02614 2.97584 D95 -1.25400 0.00109 0.00000 0.01203 0.01216 -1.24184 D96 0.85234 0.00166 0.00000 0.02003 0.02013 0.87248 D97 1.13490 -0.00051 0.00000 -0.00512 -0.00517 1.12973 D98 -3.06881 -0.00152 0.00000 -0.01912 -0.01915 -3.08795 D99 -0.96246 -0.00095 0.00000 -0.01112 -0.01117 -0.97364 D100 -1.06227 -0.00018 0.00000 -0.00286 -0.00293 -1.06520 D101 1.01721 -0.00119 0.00000 -0.01687 -0.01691 1.00030 D102 3.12355 -0.00062 0.00000 -0.00886 -0.00894 3.11462 Item Value Threshold Converged? Maximum Force 0.022017 0.000450 NO RMS Force 0.005006 0.000300 NO Maximum Displacement 0.137495 0.001800 NO RMS Displacement 0.030343 0.001200 NO Predicted change in Energy=-9.503421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003592 -0.024980 -0.025011 2 6 0 0.010112 -0.002991 1.533615 3 6 0 1.517234 -0.003677 1.903812 4 6 0 2.012790 1.411644 1.517516 5 6 0 2.041727 1.367604 -0.042683 6 6 0 1.498972 -0.037181 -0.374962 7 6 0 2.107785 -0.905820 0.765360 8 6 0 3.639383 -0.999127 0.727052 9 1 0 4.145560 -0.036375 0.694867 10 1 0 4.017684 -1.526517 1.607607 11 1 0 3.955716 -1.567729 -0.154657 12 6 0 1.592247 -2.352158 0.768433 13 1 0 1.913994 -2.864969 -0.143262 14 1 0 2.004125 -2.907604 1.616321 15 1 0 0.506440 -2.447975 0.821279 16 1 0 1.713713 -0.370215 -1.395868 17 1 0 3.062954 1.504192 -0.404802 18 1 0 1.432199 2.151289 -0.503614 19 8 0 3.281319 1.689837 2.117323 20 1 0 3.547211 2.582665 1.880219 21 1 0 1.294082 2.158578 1.881816 22 6 0 1.794647 -0.389559 3.352540 23 1 0 2.864659 -0.411509 3.569267 24 1 0 1.336372 0.324290 4.044393 25 1 0 1.382436 -1.377710 3.577014 26 1 0 -0.503780 0.867120 1.951644 27 1 0 -0.486172 -0.880276 1.954741 28 1 0 -0.516601 -0.906025 -0.419272 29 1 0 -0.505423 0.845492 -0.455631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558841 0.000000 3 C 2.456364 1.551923 0.000000 4 C 2.917031 2.451973 1.548526 0.000000 5 C 2.474456 2.913882 2.438104 1.561088 0.000000 6 C 1.542826 2.420855 2.279094 2.438149 1.542210 7 C 2.420429 2.409470 1.568020 2.438319 2.413660 8 C 3.845234 3.848953 2.622823 3.013710 2.957434 9 H 4.211153 4.219780 2.893219 2.705959 2.634625 10 H 4.592463 4.288035 2.942623 3.558160 3.873474 11 H 4.251235 4.567982 3.553836 3.930367 3.506005 12 C 2.931213 2.933810 2.609612 3.860594 3.833611 13 H 3.428798 3.824605 3.540470 4.588830 4.235695 14 H 3.877424 3.524160 2.958463 4.320386 4.585969 15 H 2.616724 2.594554 2.858002 4.201249 4.202640 16 H 2.224313 3.408662 3.325785 3.428158 2.226818 17 H 3.447653 3.917768 3.161111 2.192422 1.092104 18 H 2.650793 3.288397 3.232153 2.229153 1.094597 19 O 4.280284 3.729233 2.454704 1.430499 2.511185 20 H 4.799783 4.395091 3.287937 1.963999 2.727711 21 H 3.176141 2.538150 2.173851 1.098711 2.210952 22 C 3.843753 2.577303 1.524689 2.580549 3.830955 23 H 4.614662 3.529760 2.180739 2.873891 4.109580 24 H 4.298551 2.858336 2.173099 2.832841 4.276707 25 H 4.089687 2.819327 2.169272 3.524113 4.590601 26 H 2.225578 1.093584 2.201152 2.611149 3.272222 27 H 2.209940 1.092370 2.187385 3.418899 3.928479 28 H 1.093097 2.215099 3.216743 3.939613 3.443291 29 H 1.093156 2.223240 3.221677 3.248882 2.632699 6 7 8 9 10 6 C 0.000000 7 C 1.557409 0.000000 8 C 2.592515 1.534916 0.000000 9 H 2.854638 2.216626 1.088183 0.000000 10 H 3.534489 2.177696 1.093905 1.752133 0.000000 11 H 2.902878 2.167811 1.095804 1.761470 1.763835 12 C 2.583636 1.535474 2.454215 3.447850 2.696042 13 H 2.867458 2.168274 2.686221 3.699094 3.046721 14 H 3.529832 2.177617 2.665924 3.698483 2.441699 15 H 2.868457 2.223887 3.453023 4.367492 3.714328 16 H 1.095114 2.261211 2.934370 3.224361 3.958053 17 H 2.196078 2.844255 2.807128 2.180517 3.761183 18 H 2.193265 3.378258 4.038728 3.685723 4.966713 19 O 3.517220 3.153161 3.048210 2.397936 3.338708 20 H 4.018049 3.935021 3.763977 2.936401 4.145002 21 H 3.155374 3.361417 4.099392 3.789141 4.590547 22 C 3.755778 2.656705 3.266161 3.565775 3.046203 23 H 4.190724 2.946031 3.003944 3.169165 2.533933 24 H 4.437094 3.586127 4.249711 4.386449 4.068519 25 H 4.174771 2.941803 3.655053 4.211983 3.293210 26 H 3.200293 3.372070 4.706198 4.900219 5.127523 27 H 3.174764 2.853751 4.305990 4.873642 4.563206 28 H 2.195311 2.879367 4.312184 4.871688 5.005296 29 H 2.191625 3.374429 4.688366 4.871650 5.508346 11 12 13 14 15 11 H 0.000000 12 C 2.655826 0.000000 13 H 2.419006 1.094388 0.000000 14 H 2.956405 1.094110 1.762406 0.000000 15 H 3.691177 1.091306 1.756540 1.756818 0.000000 16 H 2.828644 2.937184 2.798738 3.949173 3.269608 17 H 3.208784 4.290792 4.525271 4.966890 4.864017 18 H 4.507882 4.682388 5.052210 5.514854 4.874998 19 O 4.028453 4.583687 5.265556 4.797779 5.147929 20 H 4.640406 5.423139 6.036439 5.709099 5.972854 21 H 5.011674 4.655670 5.451721 5.122582 4.792228 22 C 4.284709 3.251211 4.285153 3.065760 3.507683 23 H 4.049057 3.637282 4.550396 3.284054 4.154495 24 H 5.298370 4.238014 5.295421 4.097142 4.331594 25 H 4.536876 2.980217 4.041652 2.563472 3.083328 26 H 5.500191 4.019585 4.915562 4.544290 3.645288 27 H 4.965131 2.809553 3.755186 3.228958 2.174327 28 H 4.528741 2.819430 3.133917 3.808414 2.227822 29 H 5.080943 4.015410 4.440571 4.967549 3.674410 16 17 18 19 20 16 H 0.000000 17 H 2.513178 0.000000 18 H 2.689489 1.757231 0.000000 19 O 4.363910 2.538359 3.240601 0.000000 20 H 4.776396 2.572729 3.215901 0.961280 0.000000 21 H 4.161021 2.964077 2.389436 2.055309 2.292693 22 C 4.749138 4.394601 4.632192 2.838986 3.751443 23 H 5.096955 4.416159 5.020781 2.587934 3.504831 24 H 5.497378 4.916156 4.902191 3.059598 3.830368 25 H 5.084717 5.194647 5.395168 3.891824 4.821818 26 H 4.201680 4.322071 3.380148 3.877021 4.399855 27 H 4.040574 4.883588 4.349028 4.563541 5.316549 28 H 2.493017 4.315387 3.626583 5.253286 5.828652 29 H 2.699362 3.629020 2.337047 4.655366 4.989770 21 22 23 24 25 21 H 0.000000 22 C 2.984393 0.000000 23 H 3.452471 1.091960 0.000000 24 H 2.836043 1.094650 1.761479 0.000000 25 H 3.922606 1.093960 1.769347 1.765607 0.000000 26 H 2.214735 2.970610 3.949428 2.839088 3.352447 27 H 3.522678 2.719703 3.748934 3.023126 2.524066 28 H 4.238558 4.453670 5.252229 4.987132 4.449621 29 H 3.228943 4.617125 5.397899 4.890202 4.976833 26 27 28 29 26 H 0.000000 27 H 1.747487 0.000000 28 H 2.960650 2.374348 0.000000 29 H 2.407373 2.964547 1.751930 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409929 1.582929 0.325178 2 6 0 -0.724733 0.795397 1.482886 3 6 0 0.204181 -0.216667 0.760870 4 6 0 1.350548 0.650621 0.185034 5 6 0 0.670074 1.401014 -1.002763 6 6 0 -0.797706 0.932866 -0.932961 7 6 0 -0.649985 -0.558398 -0.508896 8 6 0 0.048891 -1.437124 -1.555500 9 1 0 1.013232 -1.057044 -1.886755 10 1 0 0.222931 -2.443229 -1.162955 11 1 0 -0.587805 -1.538301 -2.441597 12 6 0 -1.992452 -1.240010 -0.207452 13 1 0 -2.597462 -1.291765 -1.117930 14 1 0 -1.836020 -2.266444 0.137570 15 1 0 -2.597903 -0.737821 0.548977 16 1 0 -1.369721 1.114732 -1.848930 17 1 0 1.141556 1.118871 -1.946580 18 1 0 0.747028 2.489803 -0.920542 19 8 0 2.462863 -0.162845 -0.198834 20 1 0 3.164883 0.406419 -0.526195 21 1 0 1.694503 1.353844 0.955968 22 6 0 0.673388 -1.363299 1.649552 23 1 0 1.297294 -2.072598 1.101818 24 1 0 1.265164 -0.991266 2.491960 25 1 0 -0.180121 -1.909606 2.061643 26 1 0 -0.161074 1.441288 2.161886 27 1 0 -1.455071 0.268433 2.101100 28 1 0 -2.497841 1.478322 0.344305 29 1 0 -1.200140 2.655159 0.361247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3978110 1.1599035 1.0885669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.8342469602 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 2.86D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262138/Gau-1490.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997547 -0.045629 -0.014989 -0.050929 Ang= -8.03 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) = -467.259702430 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -0.001746104 -0.000107441 -0.001176426 2 6 -0.002738084 0.000546288 0.000358306 3 6 -0.000373594 -0.000572579 0.003760661 4 6 -0.002558260 0.003580274 -0.001559495 5 6 0.000090210 0.002011683 -0.002371898 6 6 -0.000031910 0.000128154 0.001082315 7 6 0.002420306 -0.003368909 -0.002850901 8 6 0.004149357 0.001086662 -0.001649686 9 1 -0.001480642 -0.000671006 0.001097224 10 1 -0.000536813 -0.000167589 -0.000548649 11 1 -0.000786554 -0.000497346 0.000950264 12 6 -0.002821781 -0.003033692 0.000856441 13 1 0.000557572 0.000153901 0.000655789 14 1 0.000372160 0.000313872 -0.000707116 15 1 0.001231583 0.000994581 -0.000036986 16 1 0.000383573 0.000635545 0.002382693 17 1 -0.000054552 -0.000306951 0.001283221 18 1 0.000468151 -0.000177357 0.001746560 19 8 0.000897952 -0.002012636 0.000189318 20 1 -0.000299978 0.001893101 -0.000554461 21 1 0.001235487 -0.000956353 -0.000641413 22 6 0.000808324 -0.001202281 -0.001278020 23 1 -0.001008455 0.000799521 -0.000546034 24 1 0.000056593 -0.000242536 -0.000815112 25 1 -0.000233655 0.000467311 -0.000249382 26 1 0.000619282 0.000039620 -0.000862568 27 1 0.000651126 0.000376945 -0.000701207 28 1 0.000525310 0.000622438 0.001446206 29 1 0.000203399 -0.000333221 0.000740354 ------------------------------------------------------------------- Cartesian Forces: Max 0.004149357 RMS 0.001396337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002767891 RMS 0.000684525 Search for a local minimum. Step number 2 out of a maximum of 174 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= -8.83D-03 DEPred=-9.50D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2313D-01 Trust test= 9.29D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00293 0.00389 0.00645 Eigenvalues --- 0.01590 0.01699 0.02199 0.02604 0.02920 Eigenvalues --- 0.03525 0.03739 0.04062 0.04175 0.04282 Eigenvalues --- 0.04549 0.05039 0.05070 0.05075 0.05150 Eigenvalues --- 0.05247 0.05435 0.05524 0.05533 0.05552 Eigenvalues --- 0.05606 0.05928 0.06127 0.06716 0.06793 Eigenvalues --- 0.06855 0.07048 0.07518 0.08207 0.09005 Eigenvalues --- 0.09074 0.10527 0.11264 0.11791 0.13934 Eigenvalues --- 0.15791 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16130 Eigenvalues --- 0.17210 0.21292 0.23721 0.25053 0.25382 Eigenvalues --- 0.25705 0.27352 0.27872 0.28115 0.28269 Eigenvalues --- 0.28709 0.29175 0.31028 0.31876 0.32038 Eigenvalues --- 0.32053 0.32054 0.32082 0.32129 0.32165 Eigenvalues --- 0.32200 0.32212 0.32223 0.32233 0.32257 Eigenvalues --- 0.32287 0.32450 0.32598 0.32685 0.44334 Eigenvalues --- 0.59014 RFO step: Lambda=-6.63331096D-04 EMin= 2.29988292D-03 Quartic linear search produced a step of 0.01173. Iteration 1 RMS(Cart)= 0.01422349 RMS(Int)= 0.00018597 Iteration 2 RMS(Cart)= 0.00019546 RMS(Int)= 0.00001993 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94578 -0.00131 0.00038 -0.00408 -0.00370 2.94209 R2 2.91552 0.00133 -0.00005 0.00378 0.00374 2.91925 R3 2.06565 -0.00127 -0.00049 -0.00497 -0.00546 2.06019 R4 2.06576 -0.00065 -0.00049 -0.00302 -0.00351 2.06225 R5 2.93271 0.00100 0.00001 0.00452 0.00453 2.93723 R6 2.06658 -0.00059 -0.00048 -0.00281 -0.00329 2.06329 R7 2.06428 -0.00087 -0.00049 -0.00370 -0.00419 2.06009 R8 2.92629 0.00230 -0.00008 0.00787 0.00778 2.93407 R9 2.96313 0.00221 0.00036 0.01192 0.01226 2.97539 R10 2.88124 -0.00277 -0.00008 -0.00962 -0.00970 2.87154 R11 2.95003 -0.00169 0.00043 -0.00715 -0.00674 2.94329 R12 2.70325 0.00035 0.00051 0.00182 0.00232 2.70558 R13 2.07626 -0.00167 -0.00041 -0.00611 -0.00652 2.06974 R14 2.91436 0.00129 -0.00007 0.00402 0.00395 2.91830 R15 2.06378 -0.00052 -0.00049 -0.00260 -0.00309 2.06069 R16 2.06849 -0.00112 -0.00046 -0.00444 -0.00490 2.06359 R17 2.94308 0.00045 0.00024 0.00218 0.00246 2.94554 R18 2.06947 -0.00234 -0.00047 -0.00832 -0.00879 2.06068 R19 2.90057 0.00136 -0.00017 0.00452 0.00436 2.90493 R20 2.90163 0.00170 -0.00019 0.00572 0.00553 2.90716 R21 2.05637 -0.00131 -0.00046 -0.00497 -0.00543 2.05094 R22 2.06718 -0.00055 -0.00043 -0.00257 -0.00301 2.06418 R23 2.07077 -0.00073 -0.00040 -0.00309 -0.00349 2.06728 R24 2.06809 -0.00045 -0.00043 -0.00228 -0.00271 2.06538 R25 2.06757 -0.00057 -0.00043 -0.00263 -0.00307 2.06450 R26 2.06227 -0.00132 -0.00041 -0.00489 -0.00531 2.05696 R27 1.81656 0.00181 0.00042 0.00393 0.00435 1.82091 R28 2.06351 -0.00111 -0.00046 -0.00439 -0.00485 2.05865 R29 2.06859 -0.00070 -0.00042 -0.00302 -0.00344 2.06515 R30 2.06728 -0.00039 -0.00042 -0.00205 -0.00247 2.06481 A1 1.79091 0.00020 0.00003 -0.00227 -0.00228 1.78863 A2 1.95641 -0.00052 0.00007 -0.00785 -0.00775 1.94866 A3 1.96782 -0.00038 0.00006 -0.00289 -0.00282 1.96500 A4 1.94860 0.00028 0.00008 0.00448 0.00453 1.95313 A5 1.94339 0.00009 -0.00017 0.00318 0.00303 1.94642 A6 1.85906 0.00031 -0.00006 0.00513 0.00502 1.86409 A7 1.82042 -0.00019 0.00033 -0.00174 -0.00147 1.81895 A8 1.97066 -0.00020 0.00010 -0.00379 -0.00366 1.96700 A9 1.94996 -0.00011 0.00003 -0.00149 -0.00146 1.94850 A10 1.94498 0.00011 -0.00024 -0.00014 -0.00040 1.94459 A11 1.92718 0.00003 -0.00026 -0.00040 -0.00063 1.92655 A12 1.85264 0.00035 0.00003 0.00728 0.00729 1.85994 A13 1.82437 -0.00081 -0.00002 -0.00984 -0.00988 1.81450 A14 1.76482 0.00055 -0.00033 0.00572 0.00538 1.77021 A15 1.98610 0.00016 0.00026 0.00026 0.00053 1.98662 A16 1.79692 0.00020 -0.00035 0.00641 0.00607 1.80299 A17 1.99339 0.00058 -0.00004 0.00203 0.00197 1.99536 A18 2.06660 -0.00073 0.00039 -0.00467 -0.00427 2.06232 A19 1.80233 0.00021 0.00008 0.00008 0.00015 1.80247 A20 1.93577 0.00038 -0.00032 0.00253 0.00222 1.93800 A21 1.90636 -0.00002 -0.00061 0.00141 0.00079 1.90715 A22 1.99118 -0.00073 0.00053 -0.00533 -0.00480 1.98638 A23 1.94194 0.00012 -0.00017 0.00084 0.00067 1.94262 A24 1.88477 0.00007 0.00042 0.00072 0.00113 1.88589 A25 1.80751 -0.00016 0.00028 -0.00339 -0.00312 1.80439 A26 1.92324 -0.00038 -0.00046 -0.00984 -0.01030 1.91295 A27 1.97179 -0.00082 0.00014 -0.00894 -0.00879 1.96301 A28 1.95150 0.00026 0.00009 0.00318 0.00321 1.95471 A29 1.94492 0.00071 -0.00014 0.01044 0.01028 1.95520 A30 1.86663 0.00036 0.00008 0.00789 0.00786 1.87450 A31 1.86155 -0.00069 -0.00003 0.00241 0.00235 1.86390 A32 1.79163 0.00049 -0.00020 0.00245 0.00218 1.79381 A33 1.98759 0.00038 0.00010 0.00232 0.00244 1.99003 A34 1.78515 0.00113 -0.00033 0.01066 0.01035 1.79550 A35 1.99200 -0.00017 0.00017 -0.00606 -0.00589 1.98611 A36 2.02229 -0.00104 0.00022 -0.00973 -0.00950 2.01279 A37 1.63432 -0.00133 0.00047 -0.01181 -0.01133 1.62299 A38 2.01407 0.00057 -0.00022 0.00205 0.00185 2.01592 A39 1.99768 0.00013 -0.00020 -0.00447 -0.00467 1.99301 A40 1.98854 0.00037 -0.00001 0.00453 0.00451 1.99305 A41 1.97750 0.00081 -0.00017 0.00504 0.00481 1.98231 A42 1.85232 -0.00050 0.00013 0.00364 0.00374 1.85606 A43 1.99447 -0.00106 -0.00026 -0.00558 -0.00586 1.98861 A44 1.93296 -0.00037 -0.00002 -0.00538 -0.00543 1.92752 A45 1.91737 -0.00038 -0.00012 -0.00118 -0.00130 1.91607 A46 1.86449 0.00056 0.00007 0.00126 0.00130 1.86579 A47 1.87654 0.00135 0.00042 0.01475 0.01518 1.89172 A48 1.87307 0.00002 -0.00006 -0.00325 -0.00333 1.86974 A49 1.91878 -0.00006 -0.00011 -0.00105 -0.00116 1.91762 A50 1.93195 -0.00015 -0.00002 -0.00185 -0.00188 1.93007 A51 2.00078 -0.00101 -0.00019 -0.00535 -0.00554 1.99524 A52 1.87238 -0.00019 -0.00007 -0.00417 -0.00425 1.86813 A53 1.86682 0.00075 0.00022 0.00675 0.00697 1.87378 A54 1.86759 0.00075 0.00019 0.00603 0.00621 1.87380 A55 1.89915 -0.00137 0.00029 -0.00809 -0.00780 1.89135 A56 1.95192 -0.00053 0.00003 -0.00278 -0.00276 1.94916 A57 1.93834 -0.00066 0.00013 -0.00565 -0.00554 1.93280 A58 1.93373 -0.00007 -0.00010 0.00069 0.00059 1.93432 A59 1.87329 0.00038 -0.00013 -0.00024 -0.00039 1.87290 A60 1.88636 0.00068 0.00012 0.00777 0.00789 1.89425 A61 1.87718 0.00027 -0.00007 0.00065 0.00058 1.87776 D1 0.00090 -0.00010 -0.00020 -0.01456 -0.01473 -0.01383 D2 2.11534 -0.00020 -0.00022 -0.01796 -0.01817 2.09717 D3 -2.08102 0.00003 -0.00010 -0.01228 -0.01236 -2.09337 D4 2.09389 0.00009 -0.00005 -0.01447 -0.01450 2.07939 D5 -2.07485 -0.00000 -0.00008 -0.01786 -0.01794 -2.09279 D6 0.01198 0.00023 0.00005 -0.01218 -0.01213 -0.00015 D7 -2.09155 -0.00014 -0.00005 -0.01553 -0.01555 -2.10710 D8 0.02290 -0.00024 -0.00007 -0.01893 -0.01899 0.00391 D9 2.10972 -0.00000 0.00006 -0.01324 -0.01318 2.09655 D10 -1.25094 -0.00045 0.00042 0.00571 0.00613 -1.24481 D11 0.61903 0.00075 -0.00004 0.01910 0.01909 0.63812 D12 2.81894 0.00003 0.00015 0.01009 0.01025 2.82919 D13 2.93384 -0.00009 0.00028 0.01414 0.01443 2.94827 D14 -1.47937 0.00111 -0.00017 0.02752 0.02739 -1.45198 D15 0.72053 0.00039 0.00002 0.01852 0.01855 0.73909 D16 0.85838 -0.00073 0.00043 0.00253 0.00295 0.86133 D17 2.72836 0.00047 -0.00003 0.01592 0.01590 2.74426 D18 -1.35492 -0.00025 0.00016 0.00692 0.00707 -1.34786 D19 1.25009 0.00001 -0.00007 0.01347 0.01339 1.26348 D20 -0.61176 -0.00015 0.00043 0.00750 0.00795 -0.60381 D21 -2.84687 0.00027 0.00002 0.00907 0.00911 -2.83776 D22 -0.88134 0.00031 -0.00027 0.01920 0.01893 -0.86241 D23 -2.74319 0.00014 0.00023 0.01324 0.01349 -2.72970 D24 1.30488 0.00056 -0.00017 0.01480 0.01465 1.31953 D25 -2.93581 -0.00021 0.00002 0.01049 0.01050 -2.92531 D26 1.48553 -0.00037 0.00052 0.00453 0.00506 1.49059 D27 -0.74958 0.00005 0.00012 0.00610 0.00622 -0.74337 D28 -1.27133 -0.00036 0.00054 -0.00681 -0.00625 -1.27758 D29 2.87188 0.00018 0.00001 -0.00183 -0.00179 2.87009 D30 0.79655 -0.00012 0.00009 -0.00515 -0.00504 0.79151 D31 0.56664 0.00005 0.00005 -0.00156 -0.00154 0.56510 D32 -1.57334 0.00059 -0.00047 0.00342 0.00292 -1.57041 D33 2.63452 0.00029 -0.00039 0.00010 -0.00033 2.63419 D34 2.83025 -0.00034 0.00025 -0.00123 -0.00098 2.82927 D35 0.69027 0.00020 -0.00027 0.00375 0.00349 0.69376 D36 -1.38506 -0.00011 -0.00019 0.00043 0.00024 -1.38482 D37 0.95356 -0.00006 -0.00029 -0.00109 -0.00137 0.95219 D38 3.02526 -0.00020 -0.00010 -0.00197 -0.00207 3.02319 D39 -1.10018 -0.00029 -0.00030 0.00100 0.00069 -1.09950 D40 -0.92985 0.00057 -0.00006 0.00583 0.00576 -0.92409 D41 1.14185 0.00043 0.00013 0.00495 0.00507 1.14692 D42 -2.98360 0.00034 -0.00006 0.00792 0.00783 -2.97577 D43 3.13543 0.00014 0.00002 0.00092 0.00095 3.13638 D44 -1.07605 -0.00000 0.00021 0.00004 0.00025 -1.07580 D45 1.08169 -0.00010 0.00001 0.00301 0.00301 1.08470 D46 3.10902 0.00062 0.00009 0.02908 0.02917 3.13820 D47 -1.08186 0.00030 0.00004 0.02303 0.02308 -1.05877 D48 1.00326 0.00017 -0.00002 0.02060 0.02059 1.02385 D49 -1.08103 0.00011 0.00024 0.01766 0.01789 -1.06314 D50 1.01128 -0.00021 0.00019 0.01161 0.01179 1.02307 D51 3.09639 -0.00034 0.00013 0.00918 0.00930 3.10570 D52 1.03978 0.00030 0.00003 0.02463 0.02466 1.06444 D53 3.13209 -0.00002 -0.00002 0.01858 0.01857 -3.13253 D54 -1.06598 -0.00015 -0.00007 0.01615 0.01608 -1.04991 D55 0.04485 -0.00004 -0.00025 0.00246 0.00219 0.04705 D56 -2.04492 -0.00007 -0.00030 0.00544 0.00514 -2.03979 D57 2.15154 0.00028 -0.00018 0.00818 0.00798 2.15952 D58 2.14744 0.00017 -0.00031 0.00274 0.00243 2.14987 D59 0.05766 0.00013 -0.00035 0.00572 0.00537 0.06304 D60 -2.02906 0.00048 -0.00023 0.00845 0.00822 -2.02084 D61 -1.99809 -0.00018 0.00050 0.00038 0.00087 -1.99721 D62 2.19532 -0.00022 0.00046 0.00336 0.00382 2.19913 D63 0.10860 0.00013 0.00058 0.00609 0.00666 0.11526 D64 -3.11206 0.00014 0.00035 0.01078 0.01112 -3.10094 D65 1.14486 0.00009 0.00011 0.01238 0.01251 1.15737 D66 -1.02377 0.00038 -0.00032 0.01445 0.01412 -1.00965 D67 1.22895 0.00013 0.00003 0.00140 0.00143 1.23038 D68 -0.64563 -0.00061 0.00039 -0.00612 -0.00573 -0.65136 D69 -2.84356 -0.00002 0.00025 0.00203 0.00228 -2.84128 D70 -2.98388 -0.00029 -0.00030 -0.01068 -0.01102 -2.99490 D71 1.42472 -0.00103 0.00006 -0.01820 -0.01817 1.40654 D72 -0.77321 -0.00044 -0.00008 -0.01006 -0.01017 -0.78338 D73 -0.89583 0.00084 -0.00024 0.00867 0.00846 -0.88737 D74 -2.77042 0.00010 0.00013 0.00116 0.00131 -2.76911 D75 1.31484 0.00069 -0.00002 0.00930 0.00931 1.32416 D76 -0.97065 0.00014 0.00004 -0.00816 -0.00810 -0.97876 D77 -3.06325 0.00009 0.00005 -0.00551 -0.00546 -3.06871 D78 1.09979 -0.00016 0.00001 -0.01787 -0.01788 1.08191 D79 0.95725 -0.00008 -0.00017 -0.00138 -0.00151 0.95574 D80 -1.13535 -0.00013 -0.00016 0.00127 0.00113 -1.13422 D81 3.02769 -0.00038 -0.00020 -0.01109 -0.01129 3.01641 D82 3.13527 -0.00008 -0.00006 -0.00700 -0.00704 3.12823 D83 1.04267 -0.00012 -0.00006 -0.00435 -0.00440 1.03827 D84 -1.07747 -0.00038 -0.00010 -0.01671 -0.01682 -1.09429 D85 -0.93547 0.00087 -0.00003 0.04619 0.04615 -0.88933 D86 1.17104 0.00058 -0.00015 0.03985 0.03971 1.21075 D87 -3.04604 0.00014 -0.00031 0.03180 0.03149 -3.01455 D88 0.92708 -0.00022 0.00043 0.03538 0.03580 0.96287 D89 3.03359 -0.00051 0.00031 0.02904 0.02936 3.06295 D90 -1.18349 -0.00095 0.00015 0.02098 0.02115 -1.16235 D91 3.11526 0.00069 0.00030 0.04761 0.04790 -3.12003 D92 -1.06141 0.00040 0.00019 0.04128 0.04147 -1.01995 D93 1.00469 -0.00004 0.00002 0.03322 0.03325 1.03794 D94 2.97584 -0.00029 0.00031 0.00692 0.00722 2.98306 D95 -1.24184 -0.00065 0.00014 -0.00002 0.00012 -1.24172 D96 0.87248 -0.00051 0.00024 0.00264 0.00287 0.87534 D97 1.12973 0.00080 -0.00006 0.02115 0.02110 1.15083 D98 -3.08795 0.00043 -0.00022 0.01421 0.01400 -3.07395 D99 -0.97364 0.00058 -0.00013 0.01687 0.01675 -0.95688 D100 -1.06520 0.00016 -0.00003 0.00931 0.00927 -1.05594 D101 1.00030 -0.00021 -0.00020 0.00237 0.00217 1.00246 D102 3.11462 -0.00007 -0.00010 0.00503 0.00491 3.11953 Item Value Threshold Converged? Maximum Force 0.002768 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.088224 0.001800 NO RMS Displacement 0.014232 0.001200 NO Predicted change in Energy=-3.425792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004054 -0.029736 -0.022857 2 6 0 0.010380 0.005113 1.533571 3 6 0 1.520450 -0.004710 1.901668 4 6 0 2.009490 1.417374 1.515377 5 6 0 2.039825 1.374555 -0.041261 6 6 0 1.501079 -0.034739 -0.370659 7 6 0 2.113552 -0.914024 0.761294 8 6 0 3.647184 -1.011794 0.723026 9 1 0 4.150190 -0.050158 0.734720 10 1 0 4.015235 -1.573203 1.584716 11 1 0 3.961327 -1.554672 -0.173267 12 6 0 1.587681 -2.359727 0.770176 13 1 0 1.914021 -2.879317 -0.134300 14 1 0 1.994850 -2.911350 1.620739 15 1 0 0.503383 -2.442020 0.818687 16 1 0 1.720721 -0.363276 -1.386992 17 1 0 3.063351 1.512632 -0.391187 18 1 0 1.431532 2.161277 -0.492392 19 8 0 3.279816 1.703399 2.110618 20 1 0 3.528577 2.604530 1.877006 21 1 0 1.289648 2.158399 1.879113 22 6 0 1.797980 -0.391576 3.344706 23 1 0 2.865173 -0.390520 3.563502 24 1 0 1.324391 0.313491 4.032362 25 1 0 1.399462 -1.385013 3.564136 26 1 0 -0.493349 0.884412 1.940042 27 1 0 -0.490009 -0.864565 1.959834 28 1 0 -0.511758 -0.917482 -0.400603 29 1 0 -0.512339 0.833014 -0.456719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556885 0.000000 3 C 2.455307 1.554317 0.000000 4 C 2.917987 2.447703 1.552645 0.000000 5 C 2.479881 2.911032 2.438666 1.557522 0.000000 6 C 1.544803 2.418649 2.272608 2.433978 1.544299 7 C 2.425100 2.421685 1.574507 2.452526 2.426339 8 C 3.853870 3.862308 2.631807 3.034916 2.976977 9 H 4.222804 4.216544 2.877388 2.710290 2.661877 10 H 4.595787 4.304946 2.963879 3.601579 3.903244 11 H 4.251152 4.577795 3.558879 3.936273 3.505704 12 C 2.931105 2.943317 2.613598 3.872950 3.848080 13 H 3.436793 3.837392 3.544493 4.603489 4.256749 14 H 3.873077 3.528665 2.958468 4.330031 4.597090 15 H 2.604765 2.596646 2.854427 4.201031 4.203142 16 H 2.224177 3.404507 3.314207 3.417287 2.221008 17 H 3.453047 3.911258 3.152785 2.180524 1.090468 18 H 2.661185 3.282262 3.229695 2.217783 1.092003 19 O 4.282437 3.729124 2.461029 1.431729 2.505254 20 H 4.798783 4.387781 3.292615 1.961566 2.721942 21 H 3.174758 2.528352 2.175504 1.095259 2.205677 22 C 3.836500 2.575478 1.519554 2.581371 3.826548 23 H 4.607016 3.525193 2.172284 2.862776 4.097682 24 H 4.281048 2.840013 2.163226 2.832513 4.269906 25 H 4.083277 2.825808 2.164180 3.524617 4.585211 26 H 2.219920 1.091846 2.201680 2.593953 3.253116 27 H 2.205483 1.090151 2.187390 3.413544 3.926588 28 H 1.090206 2.205638 3.203665 3.934365 3.448642 29 H 1.091296 2.218087 3.224283 3.254268 2.641857 6 7 8 9 10 6 C 0.000000 7 C 1.558712 0.000000 8 C 2.599336 1.537221 0.000000 9 H 2.870521 2.212434 1.085309 0.000000 10 H 3.537137 2.174612 1.092315 1.749392 0.000000 11 H 2.898617 2.167512 1.093958 1.767391 1.758907 12 C 2.591249 1.538401 2.461848 3.449901 2.678640 13 H 2.884096 2.168936 2.688216 3.709419 3.012648 14 H 3.533322 2.177624 2.672902 3.690113 2.423611 15 H 2.864427 2.220521 3.455167 4.362024 3.697938 16 H 1.090464 2.252282 2.929848 3.240682 3.944586 17 H 2.198971 2.849384 2.820470 2.211605 3.785848 18 H 2.200487 3.390332 4.056443 3.713132 4.993619 19 O 3.513085 3.167293 3.071261 2.392824 3.399049 20 H 4.016029 3.953141 3.797832 2.956110 4.216126 21 H 3.148973 3.371664 4.116385 3.790785 4.630371 22 C 3.744251 2.654534 3.267633 3.530082 3.067576 23 H 4.179109 2.948110 3.010950 3.125559 2.576232 24 H 4.420303 3.581822 4.254815 4.357960 4.097710 25 H 4.161272 2.930474 3.641903 4.165806 3.285695 26 H 3.187777 3.379312 4.713887 4.887604 5.147179 27 H 3.175569 2.866613 4.320617 4.867813 4.576035 28 H 2.198100 2.870935 4.309087 4.875958 4.986494 29 H 2.194141 3.380976 4.700717 4.892718 5.518719 11 12 13 14 15 11 H 0.000000 12 C 2.678133 0.000000 13 H 2.438784 1.092954 0.000000 14 H 2.987652 1.092488 1.757191 0.000000 15 H 3.705231 1.088498 1.757644 1.757280 0.000000 16 H 2.812982 2.942259 2.817280 3.951489 3.266207 17 H 3.203467 4.303664 4.547106 4.976058 4.863795 18 H 4.506659 4.696588 5.076280 5.523965 4.875524 19 O 4.036782 4.600989 5.282645 4.815291 5.153850 20 H 4.657236 5.443895 6.060093 5.730874 5.978253 21 H 5.013684 4.661762 5.460976 5.125077 4.786081 22 C 4.290570 3.247468 4.278528 3.059425 3.501582 23 H 4.064510 3.648620 4.557690 3.299450 4.161816 24 H 5.303846 4.225786 5.282306 4.082284 4.312146 25 H 4.534327 2.965081 4.021958 2.541847 3.075340 26 H 5.500849 4.027866 4.925848 4.549824 3.649117 27 H 4.984050 2.822692 3.771469 3.237103 2.185728 28 H 4.523956 2.803290 3.131152 3.787402 2.200316 29 H 5.078885 4.013596 4.446637 4.962065 3.658442 16 17 18 19 20 16 H 0.000000 17 H 2.512631 0.000000 18 H 2.693939 1.758925 0.000000 19 O 4.351459 2.518387 3.225130 0.000000 20 H 4.767588 2.559956 3.195015 0.963583 0.000000 21 H 4.148748 2.952507 2.375748 2.054601 2.282945 22 C 4.732413 4.379961 4.623274 2.847407 3.758424 23 H 5.081132 4.393270 5.001726 2.582111 3.500670 24 H 5.475810 4.902010 4.888680 3.073863 3.840944 25 H 5.065652 5.177785 5.388193 3.897016 4.826592 26 H 4.186644 4.298767 3.354443 3.864791 4.374776 27 H 4.042260 4.879009 4.342977 4.563852 5.309474 28 H 2.502813 4.322840 3.641917 5.248931 5.823777 29 H 2.698718 3.640293 2.354610 4.661461 4.991347 21 22 23 24 25 21 H 0.000000 22 C 2.984750 0.000000 23 H 3.437503 1.089391 0.000000 24 H 2.835731 1.092830 1.757690 0.000000 25 H 3.925191 1.092650 1.771250 1.763459 0.000000 26 H 2.192221 2.975133 3.942175 2.829829 3.372047 27 H 3.508846 2.715968 3.748828 2.995869 2.532736 28 H 4.231219 4.431569 5.234069 4.953576 4.426116 29 H 3.234179 4.613895 5.391363 4.878045 4.974123 26 27 28 29 26 H 0.000000 27 H 1.749092 0.000000 28 H 2.953943 2.361130 0.000000 29 H 2.397387 2.953303 1.751396 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373320 1.622890 0.274853 2 6 0 -0.700777 0.864342 1.456454 3 6 0 0.197263 -0.199527 0.765362 4 6 0 1.367917 0.628313 0.169581 5 6 0 0.711576 1.355879 -1.041096 6 6 0 -0.767869 0.920419 -0.960614 7 6 0 -0.668085 -0.564803 -0.498292 8 6 0 0.007868 -1.497429 -1.516302 9 1 0 0.997574 -1.172940 -1.821400 10 1 0 0.117112 -2.501382 -1.100012 11 1 0 -0.617148 -1.585392 -2.409812 12 6 0 -2.030044 -1.199205 -0.167720 13 1 0 -2.634560 -1.275115 -1.075104 14 1 0 -1.898357 -2.213967 0.214965 15 1 0 -2.614657 -0.648367 0.566877 16 1 0 -1.325852 1.085364 -1.882871 17 1 0 1.184682 1.025952 -1.966535 18 1 0 0.822673 2.440833 -0.986293 19 8 0 2.465084 -0.218181 -0.190309 20 1 0 3.180934 0.336261 -0.519925 21 1 0 1.722836 1.343788 0.919061 22 6 0 0.633014 -1.326822 1.686433 23 1 0 1.256809 -2.052979 1.166483 24 1 0 1.216470 -0.938060 2.524717 25 1 0 -0.233895 -1.847145 2.100700 26 1 0 -0.114862 1.522800 2.100863 27 1 0 -1.439290 0.380353 2.095816 28 1 0 -2.459231 1.530622 0.303740 29 1 0 -1.147171 2.690488 0.279241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3956592 1.1582862 1.0846213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.3721830747 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 2.92D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262138/Gau-1490.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999802 0.015641 0.000728 0.012240 Ang= 2.28 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) = -467.260007844 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0046 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 0.000575815 0.000718821 -0.000094028 2 6 -0.000035778 -0.000586746 -0.000377572 3 6 -0.000205814 0.000429846 0.001939609 4 6 -0.000317474 -0.000314875 -0.000758956 5 6 -0.000039116 -0.000881155 0.000300657 6 6 -0.000498901 -0.000255185 0.000200310 7 6 0.000008173 0.000535400 -0.000658819 8 6 0.000034343 0.000521494 -0.000366738 9 1 -0.000104384 0.000825260 0.000132823 10 1 -0.000034055 -0.000457544 0.000472981 11 1 -0.000106856 -0.000231498 -0.000245808 12 6 -0.000562868 0.000142506 0.000213929 13 1 0.000294583 -0.000205950 -0.000416166 14 1 0.000340144 0.000022260 0.000324692 15 1 -0.000238281 0.000179228 0.000001635 16 1 0.000239180 -0.000159051 -0.000833835 17 1 0.000562797 -0.000364623 -0.000081354 18 1 -0.000367919 0.000097800 -0.000146230 19 8 0.000866912 0.000320423 -0.000334740 20 1 -0.000294732 -0.000249434 0.000316512 21 1 0.000074017 0.000164879 0.000411330 22 6 0.000023509 -0.000226250 -0.000664737 23 1 0.000591002 0.000118948 0.000096810 24 1 -0.000367631 0.000311176 0.000533404 25 1 -0.000119296 -0.000316549 0.000114449 26 1 0.000097367 0.000364579 0.000107927 27 1 -0.000338775 -0.000490813 0.000149504 28 1 0.000058111 -0.000415327 -0.000170935 29 1 -0.000134073 0.000402381 -0.000166653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939609 RMS 0.000428837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873077 RMS 0.000251947 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.05D-04 DEPred=-3.43D-04 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 8.4853D-01 5.0139D-01 Trust test= 8.92D-01 RLast= 1.67D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00296 0.00381 0.00663 Eigenvalues --- 0.01556 0.01785 0.02205 0.02615 0.02922 Eigenvalues --- 0.03504 0.03643 0.04037 0.04212 0.04314 Eigenvalues --- 0.04561 0.05016 0.05070 0.05108 0.05167 Eigenvalues --- 0.05238 0.05442 0.05538 0.05580 0.05590 Eigenvalues --- 0.05627 0.05940 0.06146 0.06702 0.06790 Eigenvalues --- 0.06902 0.07053 0.07566 0.08167 0.08916 Eigenvalues --- 0.09072 0.10524 0.11065 0.11853 0.14100 Eigenvalues --- 0.15099 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16038 0.16166 Eigenvalues --- 0.17331 0.22002 0.23414 0.25068 0.25299 Eigenvalues --- 0.25732 0.27764 0.27895 0.28093 0.28270 Eigenvalues --- 0.29015 0.30116 0.31687 0.32002 0.32049 Eigenvalues --- 0.32053 0.32058 0.32121 0.32154 0.32167 Eigenvalues --- 0.32200 0.32213 0.32233 0.32245 0.32279 Eigenvalues --- 0.32373 0.32554 0.32647 0.34199 0.44323 Eigenvalues --- 0.59188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.07486538D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29794 -0.29794 Iteration 1 RMS(Cart)= 0.00907132 RMS(Int)= 0.00005817 Iteration 2 RMS(Cart)= 0.00006604 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94209 0.00064 -0.00110 0.00165 0.00056 2.94264 R2 2.91925 -0.00037 0.00111 -0.00237 -0.00125 2.91800 R3 2.06019 0.00037 -0.00163 0.00183 0.00020 2.06039 R4 2.06225 0.00045 -0.00105 0.00175 0.00070 2.06295 R5 2.93723 0.00039 0.00135 0.00064 0.00199 2.93923 R6 2.06329 0.00029 -0.00098 0.00126 0.00028 2.06357 R7 2.06009 0.00061 -0.00125 0.00230 0.00105 2.06114 R8 2.93407 -0.00008 0.00232 -0.00071 0.00161 2.93568 R9 2.97539 0.00018 0.00365 -0.00130 0.00235 2.97774 R10 2.87154 0.00013 -0.00289 0.00189 -0.00100 2.87054 R11 2.94329 0.00016 -0.00201 0.00253 0.00052 2.94381 R12 2.70558 0.00051 0.00069 0.00078 0.00148 2.70705 R13 2.06974 0.00020 -0.00194 0.00152 -0.00042 2.06932 R14 2.91830 -0.00071 0.00118 -0.00332 -0.00215 2.91615 R15 2.06069 0.00051 -0.00092 0.00185 0.00093 2.06162 R16 2.06359 0.00034 -0.00146 0.00165 0.00019 2.06378 R17 2.94554 -0.00041 0.00073 -0.00136 -0.00061 2.94493 R18 2.06068 0.00087 -0.00262 0.00380 0.00118 2.06186 R19 2.90493 -0.00025 0.00130 -0.00152 -0.00022 2.90471 R20 2.90716 -0.00007 0.00165 -0.00113 0.00052 2.90768 R21 2.05094 0.00068 -0.00162 0.00269 0.00107 2.05201 R22 2.06418 0.00060 -0.00090 0.00210 0.00120 2.06538 R23 2.06728 0.00029 -0.00104 0.00129 0.00025 2.06753 R24 2.06538 0.00053 -0.00081 0.00186 0.00106 2.06644 R25 2.06450 0.00037 -0.00091 0.00145 0.00054 2.06504 R26 2.05696 0.00022 -0.00158 0.00139 -0.00019 2.05677 R27 1.82091 -0.00039 0.00130 -0.00121 0.00009 1.82100 R28 2.05865 0.00060 -0.00145 0.00238 0.00093 2.05958 R29 2.06515 0.00070 -0.00102 0.00245 0.00142 2.06657 R30 2.06481 0.00036 -0.00074 0.00133 0.00059 2.06540 A1 1.78863 0.00013 -0.00068 0.00154 0.00083 1.78946 A2 1.94866 -0.00005 -0.00231 0.00080 -0.00150 1.94716 A3 1.96500 0.00004 -0.00084 0.00121 0.00037 1.96537 A4 1.95313 -0.00021 0.00135 -0.00354 -0.00220 1.95093 A5 1.94642 -0.00002 0.00090 -0.00025 0.00066 1.94708 A6 1.86409 0.00010 0.00150 0.00019 0.00167 1.86576 A7 1.81895 -0.00007 -0.00044 0.00144 0.00097 1.81992 A8 1.96700 0.00002 -0.00109 -0.00046 -0.00154 1.96545 A9 1.94850 0.00001 -0.00043 0.00055 0.00012 1.94862 A10 1.94459 -0.00017 -0.00012 -0.00309 -0.00321 1.94138 A11 1.92655 0.00017 -0.00019 0.00188 0.00170 1.92826 A12 1.85994 0.00005 0.00217 -0.00028 0.00189 1.86183 A13 1.81450 0.00013 -0.00294 0.00525 0.00229 1.81679 A14 1.77021 -0.00028 0.00160 -0.00201 -0.00041 1.76980 A15 1.98662 0.00020 0.00016 0.00245 0.00261 1.98923 A16 1.80299 -0.00043 0.00181 -0.00805 -0.00622 1.79677 A17 1.99536 0.00009 0.00059 0.00124 0.00181 1.99717 A18 2.06232 0.00021 -0.00127 0.00073 -0.00054 2.06178 A19 1.80247 -0.00012 0.00004 0.00088 0.00091 1.80338 A20 1.93800 0.00011 0.00066 -0.00095 -0.00029 1.93771 A21 1.90715 0.00000 0.00024 -0.00017 0.00006 1.90721 A22 1.98638 -0.00017 -0.00143 -0.00200 -0.00343 1.98296 A23 1.94262 0.00028 0.00020 0.00396 0.00416 1.94678 A24 1.88589 -0.00009 0.00034 -0.00155 -0.00121 1.88468 A25 1.80439 0.00041 -0.00093 0.00186 0.00093 1.80531 A26 1.91295 -0.00010 -0.00307 0.00073 -0.00234 1.91061 A27 1.96301 -0.00008 -0.00262 0.00224 -0.00037 1.96263 A28 1.95471 -0.00025 0.00096 -0.00370 -0.00276 1.95195 A29 1.95520 -0.00023 0.00306 -0.00239 0.00067 1.95587 A30 1.87450 0.00024 0.00234 0.00123 0.00354 1.87803 A31 1.86390 0.00006 0.00070 -0.00128 -0.00058 1.86332 A32 1.79381 0.00009 0.00065 0.00376 0.00438 1.79819 A33 1.99003 0.00004 0.00073 0.00124 0.00197 1.99201 A34 1.79550 -0.00040 0.00308 -0.00799 -0.00490 1.79059 A35 1.98611 0.00001 -0.00175 0.00059 -0.00117 1.98494 A36 2.01279 0.00018 -0.00283 0.00294 0.00010 2.01289 A37 1.62299 0.00048 -0.00338 0.00559 0.00220 1.62520 A38 2.01592 -0.00035 0.00055 -0.00484 -0.00427 2.01165 A39 1.99301 -0.00028 -0.00139 0.00008 -0.00131 1.99169 A40 1.99305 -0.00033 0.00134 -0.00439 -0.00305 1.99000 A41 1.98231 -0.00017 0.00143 0.00107 0.00249 1.98480 A42 1.85606 0.00055 0.00111 0.00234 0.00344 1.85949 A43 1.98861 -0.00056 -0.00174 -0.00229 -0.00404 1.98457 A44 1.92752 -0.00021 -0.00162 -0.00056 -0.00219 1.92533 A45 1.91607 -0.00010 -0.00039 -0.00024 -0.00063 1.91543 A46 1.86579 0.00039 0.00039 0.00177 0.00214 1.86793 A47 1.89172 0.00040 0.00452 0.00040 0.00492 1.89664 A48 1.86974 0.00014 -0.00099 0.00118 0.00018 1.86992 A49 1.91762 -0.00004 -0.00035 0.00001 -0.00033 1.91728 A50 1.93007 -0.00035 -0.00056 -0.00205 -0.00262 1.92745 A51 1.99524 -0.00016 -0.00165 0.00018 -0.00147 1.99377 A52 1.86813 0.00013 -0.00126 0.00085 -0.00042 1.86771 A53 1.87378 0.00017 0.00208 0.00051 0.00259 1.87637 A54 1.87380 0.00028 0.00185 0.00063 0.00248 1.87628 A55 1.89135 -0.00011 -0.00232 0.00062 -0.00170 1.88965 A56 1.94916 -0.00011 -0.00082 -0.00011 -0.00094 1.94822 A57 1.93280 0.00017 -0.00165 0.00183 0.00018 1.93298 A58 1.93432 0.00005 0.00018 0.00013 0.00030 1.93463 A59 1.87290 -0.00003 -0.00012 -0.00006 -0.00019 1.87271 A60 1.89425 0.00004 0.00235 -0.00091 0.00145 1.89569 A61 1.87776 -0.00013 0.00017 -0.00096 -0.00079 1.87697 D1 -0.01383 0.00024 -0.00439 0.01185 0.00747 -0.00636 D2 2.09717 -0.00001 -0.00541 0.00877 0.00336 2.10053 D3 -2.09337 0.00008 -0.00368 0.00848 0.00481 -2.08857 D4 2.07939 0.00004 -0.00432 0.00896 0.00464 2.08403 D5 -2.09279 -0.00020 -0.00535 0.00587 0.00053 -2.09227 D6 -0.00015 -0.00012 -0.00361 0.00559 0.00197 0.00182 D7 -2.10710 0.00016 -0.00463 0.01062 0.00599 -2.10110 D8 0.00391 -0.00009 -0.00566 0.00753 0.00188 0.00579 D9 2.09655 -0.00000 -0.00393 0.00725 0.00333 2.09987 D10 -1.24481 0.00004 0.00183 -0.00694 -0.00511 -1.24992 D11 0.63812 -0.00035 0.00569 -0.01467 -0.00898 0.62914 D12 2.82919 -0.00005 0.00305 -0.00759 -0.00453 2.82466 D13 2.94827 0.00012 0.00430 -0.00707 -0.00277 2.94550 D14 -1.45198 -0.00027 0.00816 -0.01481 -0.00664 -1.45862 D15 0.73909 0.00004 0.00553 -0.00772 -0.00219 0.73690 D16 0.86133 0.00015 0.00088 -0.00473 -0.00385 0.85748 D17 2.74426 -0.00024 0.00474 -0.01246 -0.00772 2.73654 D18 -1.34786 0.00007 0.00211 -0.00538 -0.00327 -1.35113 D19 1.26348 -0.00037 0.00399 -0.01243 -0.00844 1.25504 D20 -0.60381 0.00014 0.00237 -0.00469 -0.00231 -0.60611 D21 -2.83776 -0.00004 0.00271 -0.00563 -0.00291 -2.84067 D22 -0.86241 -0.00026 0.00564 -0.01109 -0.00545 -0.86786 D23 -2.72970 0.00025 0.00402 -0.00334 0.00069 -2.72901 D24 1.31953 0.00007 0.00436 -0.00428 0.00008 1.31961 D25 -2.92531 -0.00032 0.00313 -0.01000 -0.00687 -2.93218 D26 1.49059 0.00020 0.00151 -0.00225 -0.00074 1.48985 D27 -0.74337 0.00001 0.00185 -0.00319 -0.00134 -0.74471 D28 -1.27758 0.00019 -0.00186 0.00414 0.00229 -1.27529 D29 2.87009 0.00041 -0.00053 0.00649 0.00597 2.87606 D30 0.79151 0.00045 -0.00150 0.00910 0.00761 0.79912 D31 0.56510 -0.00021 -0.00046 0.00103 0.00055 0.56565 D32 -1.57041 0.00001 0.00087 0.00337 0.00423 -1.56618 D33 2.63419 0.00005 -0.00010 0.00598 0.00587 2.64006 D34 2.82927 -0.00021 -0.00029 -0.00349 -0.00379 2.82548 D35 0.69376 0.00001 0.00104 -0.00115 -0.00011 0.69365 D36 -1.38482 0.00005 0.00007 0.00146 0.00153 -1.38330 D37 0.95219 -0.00016 -0.00041 -0.00346 -0.00386 0.94833 D38 3.02319 -0.00037 -0.00062 -0.00687 -0.00749 3.01571 D39 -1.09950 -0.00014 0.00021 -0.00768 -0.00748 -1.10697 D40 -0.92409 -0.00008 0.00172 -0.00612 -0.00441 -0.92849 D41 1.14692 -0.00029 0.00151 -0.00953 -0.00803 1.13889 D42 -2.97577 -0.00006 0.00233 -0.01035 -0.00802 -2.98379 D43 3.13638 0.00002 0.00028 -0.00143 -0.00115 3.13524 D44 -1.07580 -0.00020 0.00008 -0.00484 -0.00477 -1.08057 D45 1.08470 0.00003 0.00090 -0.00565 -0.00476 1.07993 D46 3.13820 -0.00010 0.00869 0.00496 0.01365 -3.13134 D47 -1.05877 -0.00009 0.00688 0.00603 0.01291 -1.04586 D48 1.02385 -0.00011 0.00613 0.00610 0.01223 1.03608 D49 -1.06314 0.00030 0.00533 0.01478 0.02011 -1.04303 D50 1.02307 0.00031 0.00351 0.01586 0.01938 1.04245 D51 3.10570 0.00029 0.00277 0.01593 0.01870 3.12439 D52 1.06444 -0.00005 0.00735 0.00507 0.01241 1.07685 D53 -3.13253 -0.00004 0.00553 0.00614 0.01168 -3.12085 D54 -1.04991 -0.00006 0.00479 0.00621 0.01100 -1.03891 D55 0.04705 0.00006 0.00065 0.00071 0.00137 0.04842 D56 -2.03979 0.00018 0.00153 0.00365 0.00518 -2.03461 D57 2.15952 -0.00000 0.00238 0.00018 0.00255 2.16207 D58 2.14987 0.00003 0.00072 -0.00094 -0.00022 2.14966 D59 0.06304 0.00015 0.00160 0.00200 0.00360 0.06663 D60 -2.02084 -0.00004 0.00245 -0.00148 0.00097 -2.01987 D61 -1.99721 -0.00000 0.00026 -0.00142 -0.00116 -1.99837 D62 2.19913 0.00011 0.00114 0.00152 0.00265 2.20179 D63 0.11526 -0.00007 0.00198 -0.00195 0.00003 0.11528 D64 -3.10094 0.00011 0.00331 0.00873 0.01204 -3.08890 D65 1.15737 0.00030 0.00373 0.00955 0.01328 1.17065 D66 -1.00965 0.00013 0.00421 0.00697 0.01118 -0.99847 D67 1.23038 -0.00005 0.00043 -0.00127 -0.00085 1.22953 D68 -0.65136 -0.00001 -0.00171 -0.00185 -0.00355 -0.65491 D69 -2.84128 0.00005 0.00068 -0.00023 0.00044 -2.84084 D70 -2.99490 -0.00005 -0.00328 -0.00111 -0.00440 -2.99931 D71 1.40654 -0.00001 -0.00541 -0.00169 -0.00710 1.39944 D72 -0.78338 0.00004 -0.00303 -0.00007 -0.00311 -0.78649 D73 -0.88737 -0.00009 0.00252 -0.00385 -0.00133 -0.88869 D74 -2.76911 -0.00004 0.00039 -0.00443 -0.00402 -2.77313 D75 1.32416 0.00001 0.00277 -0.00281 -0.00003 1.32413 D76 -0.97876 0.00014 -0.00241 0.00940 0.00700 -0.97176 D77 -3.06871 0.00037 -0.00163 0.01325 0.01163 -3.05708 D78 1.08191 0.00003 -0.00533 0.01272 0.00740 1.08931 D79 0.95574 0.00010 -0.00045 0.00663 0.00619 0.96193 D80 -1.13422 0.00033 0.00034 0.01048 0.01082 -1.12339 D81 3.01641 -0.00002 -0.00336 0.00995 0.00659 3.02300 D82 3.12823 -0.00008 -0.00210 0.00331 0.00122 3.12944 D83 1.03827 0.00016 -0.00131 0.00716 0.00585 1.04412 D84 -1.09429 -0.00019 -0.00501 0.00663 0.00162 -1.09267 D85 -0.88933 -0.00006 0.01375 0.00813 0.02187 -0.86745 D86 1.21075 -0.00009 0.01183 0.00843 0.02026 1.23101 D87 -3.01455 -0.00011 0.00938 0.00939 0.01878 -2.99577 D88 0.96287 0.00014 0.01067 0.00951 0.02018 0.98305 D89 3.06295 0.00010 0.00875 0.00981 0.01856 3.08152 D90 -1.16235 0.00009 0.00630 0.01077 0.01708 -1.14527 D91 -3.12003 0.00012 0.01427 0.00967 0.02394 -3.09609 D92 -1.01995 0.00008 0.01235 0.00997 0.02233 -0.99762 D93 1.03794 0.00006 0.00991 0.01093 0.02084 1.05878 D94 2.98306 0.00025 0.00215 0.00682 0.00896 2.99202 D95 -1.24172 0.00017 0.00004 0.00663 0.00665 -1.23507 D96 0.87534 0.00016 0.00085 0.00602 0.00687 0.88221 D97 1.15083 -0.00009 0.00629 -0.00076 0.00554 1.15637 D98 -3.07395 -0.00017 0.00417 -0.00095 0.00324 -3.07071 D99 -0.95688 -0.00017 0.00499 -0.00156 0.00345 -0.95343 D100 -1.05594 0.00003 0.00276 0.00238 0.00514 -1.05080 D101 1.00246 -0.00005 0.00065 0.00219 0.00283 1.00530 D102 3.11953 -0.00005 0.00146 0.00159 0.00305 3.12258 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.054433 0.001800 NO RMS Displacement 0.009074 0.001200 NO Predicted change in Energy=-5.426567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008130 -0.023584 -0.023445 2 6 0 0.006096 0.005116 1.533404 3 6 0 1.516787 -0.005971 1.903372 4 6 0 2.012445 1.413479 1.512431 5 6 0 2.042573 1.367160 -0.044384 6 6 0 1.496094 -0.038331 -0.371957 7 6 0 2.110631 -0.914373 0.760944 8 6 0 3.644819 -1.000840 0.722500 9 1 0 4.137562 -0.033738 0.754822 10 1 0 4.013872 -1.576657 1.575011 11 1 0 3.962882 -1.525867 -0.183159 12 6 0 1.590467 -2.362393 0.774829 13 1 0 1.923331 -2.885208 -0.126081 14 1 0 1.999385 -2.906509 1.629744 15 1 0 0.506365 -2.447242 0.820956 16 1 0 1.715288 -0.368713 -1.388458 17 1 0 3.068698 1.494824 -0.392179 18 1 0 1.439733 2.157422 -0.496886 19 8 0 3.287189 1.693420 2.102980 20 1 0 3.533847 2.596655 1.875142 21 1 0 1.299043 2.159100 1.878778 22 6 0 1.796336 -0.394049 3.345135 23 1 0 2.863655 -0.379484 3.565287 24 1 0 1.312506 0.303170 4.034857 25 1 0 1.409164 -1.393064 3.561081 26 1 0 -0.494608 0.885479 1.941703 27 1 0 -0.496828 -0.865349 1.956491 28 1 0 -0.520099 -0.908116 -0.403277 29 1 0 -0.511313 0.843977 -0.454584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557179 0.000000 3 C 2.457296 1.555373 0.000000 4 C 2.916641 2.451400 1.553496 0.000000 5 C 2.477900 2.914072 2.440429 1.557796 0.000000 6 C 1.544139 2.419170 2.275654 2.434193 1.543162 7 C 2.428563 2.423061 1.575750 2.448116 2.420450 8 C 3.854284 3.861324 2.629210 3.019532 2.960191 9 H 4.218123 4.204368 2.861538 2.680398 2.643904 10 H 4.598216 4.308829 2.968217 3.598686 3.895448 11 H 4.248682 4.576751 3.556273 3.913947 3.475118 12 C 2.943260 2.948011 2.613765 3.870315 3.845137 13 H 3.453978 3.844952 3.545979 4.601236 4.254824 14 H 3.882577 3.529879 2.953116 4.321601 4.590078 15 H 2.617601 2.602290 2.855238 4.201379 4.202191 16 H 2.225431 3.405637 3.317700 3.417553 2.219663 17 H 3.450855 3.912369 3.151249 2.179410 1.090960 18 H 2.660309 3.287828 3.232251 2.217839 1.092103 19 O 4.281228 3.733679 2.462133 1.432511 2.503336 20 H 4.797488 4.390659 3.292870 1.961155 2.723994 21 H 3.176675 2.535871 2.176132 1.095036 2.208746 22 C 3.839359 2.578112 1.519024 2.583150 3.827706 23 H 4.610078 3.527338 2.171527 2.855432 4.093247 24 H 4.280265 2.837748 2.163453 2.843472 4.278467 25 H 4.090602 2.834604 2.164164 3.526698 4.584694 26 H 2.219203 1.091994 2.200423 2.597763 3.257889 27 H 2.206251 1.090708 2.189976 3.418581 3.928887 28 H 1.090312 2.204906 3.206774 3.933640 3.445717 29 H 1.091667 2.218895 3.224214 3.250052 2.638999 6 7 8 9 10 6 C 0.000000 7 C 1.558388 0.000000 8 C 2.596398 1.537104 0.000000 9 H 2.871760 2.209978 1.085876 0.000000 10 H 3.535016 2.173396 1.092950 1.751744 0.000000 11 H 2.886772 2.167046 1.094091 1.771092 1.759642 12 C 2.593317 1.538677 2.465143 3.451192 2.670311 13 H 2.889238 2.169351 2.689694 3.716139 2.996061 14 H 3.533632 2.176188 2.676213 3.686475 2.414468 15 H 2.864517 2.219675 3.457118 4.360615 3.691764 16 H 1.091088 2.252548 2.928963 3.251656 3.940148 17 H 2.196374 2.837573 2.793343 2.189654 3.767915 18 H 2.200026 3.386468 4.040289 3.694082 4.986211 19 O 3.511737 3.160053 3.048387 2.350264 3.391198 20 H 4.018090 3.948962 3.779269 2.922081 4.211536 21 H 3.151720 3.369639 4.101813 3.758857 4.628007 22 C 3.746126 2.654724 3.265470 3.510112 3.073982 23 H 4.181926 2.952540 3.012929 3.105011 2.591799 24 H 4.423838 3.583004 4.255800 4.342013 4.108767 25 H 4.160726 2.926083 3.634492 4.143309 3.280653 26 H 3.188940 3.379486 4.709513 4.869358 5.150045 27 H 3.174487 2.868898 4.323694 4.859336 4.582346 28 H 2.196028 2.876837 4.315381 4.878476 4.991739 29 H 2.194306 3.382883 4.697054 4.883143 5.518698 11 12 13 14 15 11 H 0.000000 12 C 2.691816 0.000000 13 H 2.451701 1.093514 0.000000 14 H 3.008007 1.092774 1.757600 0.000000 15 H 3.715466 1.088395 1.759683 1.759026 0.000000 16 H 2.800613 2.944513 2.823053 3.953564 3.265470 17 H 3.157187 4.292459 4.535125 4.960175 4.855629 18 H 4.475637 4.697735 5.079319 5.520794 4.879633 19 O 4.005845 4.592654 5.271874 4.800181 5.149918 20 H 4.627727 5.438711 6.053882 5.718357 5.976442 21 H 4.992655 4.663425 5.463903 5.119853 4.792255 22 C 4.292294 3.243953 4.274499 3.048975 3.500158 23 H 4.071037 3.652341 4.559502 3.298355 4.166988 24 H 5.306743 4.220222 5.277525 4.069203 4.306250 25 H 4.534142 2.955616 4.010738 2.523676 3.071582 26 H 5.495347 4.032097 4.933583 4.549340 3.655824 27 H 4.990330 2.827413 3.778109 3.241015 2.190484 28 H 4.530693 2.820876 3.155325 3.804543 2.218397 29 H 5.070331 4.026133 4.465672 4.971335 3.673526 16 17 18 19 20 16 H 0.000000 17 H 2.509395 0.000000 18 H 2.692989 1.761684 0.000000 19 O 4.348955 2.512568 3.222995 0.000000 20 H 4.769869 2.563424 3.194489 0.963631 0.000000 21 H 4.151858 2.954689 2.379827 2.054228 2.277240 22 C 4.734355 4.376559 4.625830 2.850109 3.758209 23 H 5.085121 4.383676 4.996469 2.571897 3.487571 24 H 5.479599 4.909471 4.898075 3.092624 3.854712 25 H 5.063688 5.169353 5.392029 3.896078 4.824368 26 H 4.188867 4.302959 3.362473 3.870500 4.377329 27 H 4.040890 4.878488 4.348157 4.570289 5.313984 28 H 2.501697 4.318994 3.639674 5.248310 5.823152 29 H 2.701942 3.639228 2.352341 4.657393 4.986264 21 22 23 24 25 21 H 0.000000 22 C 2.985980 0.000000 23 H 3.425892 1.089885 0.000000 24 H 2.844879 1.093583 1.758572 0.000000 25 H 3.931938 1.092962 1.772825 1.763807 0.000000 26 H 2.200739 2.975776 3.938793 2.825959 3.382084 27 H 3.518306 2.721958 3.757277 2.993113 2.546761 28 H 4.233777 4.436297 5.242017 4.952039 4.435466 29 H 3.232880 4.614740 5.389493 4.875846 4.981781 26 27 28 29 26 H 0.000000 27 H 1.750892 0.000000 28 H 2.952383 2.360271 0.000000 29 H 2.396704 2.955552 1.752866 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388002 1.614213 0.276537 2 6 0 -0.721810 0.851006 1.459123 3 6 0 0.192366 -0.201695 0.769712 4 6 0 1.358817 0.638232 0.180420 5 6 0 0.701954 1.364604 -1.031043 6 6 0 -0.773972 0.919941 -0.958501 7 6 0 -0.659085 -0.566568 -0.504998 8 6 0 0.042914 -1.478957 -1.523542 9 1 0 1.039032 -1.143580 -1.796299 10 1 0 0.144772 -2.489752 -1.120484 11 1 0 -0.562472 -1.553524 -2.431827 12 6 0 -2.013982 -1.223780 -0.189004 13 1 0 -2.608197 -1.307703 -1.103136 14 1 0 -1.866816 -2.237775 0.190881 15 1 0 -2.612648 -0.683931 0.542274 16 1 0 -1.327994 1.084146 -1.884011 17 1 0 1.179931 1.035769 -1.954947 18 1 0 0.806659 2.450139 -0.973236 19 8 0 2.462928 -0.199229 -0.182464 20 1 0 3.178649 0.364041 -0.497192 21 1 0 1.708483 1.350601 0.934984 22 6 0 0.631699 -1.331572 1.685026 23 1 0 1.277635 -2.040172 1.166856 24 1 0 1.194305 -0.942522 2.538277 25 1 0 -0.233049 -1.871432 2.079143 26 1 0 -0.144502 1.509337 2.111632 27 1 0 -1.463643 0.358263 2.088832 28 1 0 -2.473729 1.516536 0.297461 29 1 0 -1.165227 2.682844 0.288121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3947552 1.1595587 1.0865234 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.5144708190 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 2.91D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262138/Gau-1490.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 -0.003051 0.003477 -0.004852 Ang= -0.77 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) = -467.260043929 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0046 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 0.000592995 -0.000288021 0.000172006 2 6 0.000488102 0.000106582 -0.000090378 3 6 0.000081213 0.000236453 0.000014662 4 6 -0.000379036 -0.000502415 -0.000229106 5 6 0.000038230 -0.000120478 0.000294643 6 6 0.000041866 0.000109515 0.000380776 7 6 -0.000631329 -0.000062363 -0.000049225 8 6 -0.000020849 -0.000052547 -0.000125239 9 1 0.000107235 -0.000247369 -0.000053897 10 1 0.000054155 -0.000134675 0.000143182 11 1 0.000083368 -0.000092794 -0.000190639 12 6 0.000236885 0.000505071 -0.000097632 13 1 0.000001246 -0.000102044 -0.000164063 14 1 0.000015282 -0.000037083 0.000173716 15 1 -0.000355209 0.000027286 -0.000088999 16 1 0.000034874 -0.000130406 -0.000434423 17 1 0.000005500 0.000041948 -0.000123867 18 1 -0.000144347 0.000124029 -0.000220121 19 8 0.000466718 0.000780147 -0.000011157 20 1 -0.000233436 -0.000285131 0.000396926 21 1 -0.000131373 0.000310762 0.000097928 22 6 -0.000070591 0.000078041 -0.000215530 23 1 0.000237967 -0.000045308 0.000063838 24 1 -0.000158467 0.000080634 0.000257465 25 1 0.000001337 -0.000111560 0.000077019 26 1 -0.000116993 0.000171176 0.000191477 27 1 -0.000062651 -0.000139203 0.000104130 28 1 -0.000160453 -0.000333816 -0.000182355 29 1 -0.000022238 0.000113571 -0.000091136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780147 RMS 0.000232599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463048 RMS 0.000154586 Search for a local minimum. Step number 4 out of a maximum of 174 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= -3.61D-05 DEPred=-5.43D-05 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 8.4853D-01 2.7890D-01 Trust test= 6.65D-01 RLast= 9.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00187 0.00233 0.00294 0.00358 0.00666 Eigenvalues --- 0.01368 0.02148 0.02483 0.02607 0.02927 Eigenvalues --- 0.03571 0.03749 0.04142 0.04277 0.04490 Eigenvalues --- 0.04896 0.04964 0.05093 0.05120 0.05202 Eigenvalues --- 0.05395 0.05467 0.05541 0.05592 0.05617 Eigenvalues --- 0.05834 0.05934 0.06214 0.06708 0.06782 Eigenvalues --- 0.06915 0.07132 0.07607 0.08297 0.08953 Eigenvalues --- 0.09083 0.10522 0.11044 0.11819 0.14260 Eigenvalues --- 0.14996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16166 0.16273 Eigenvalues --- 0.17339 0.22053 0.22962 0.25190 0.25648 Eigenvalues --- 0.25901 0.27758 0.28008 0.28122 0.28670 Eigenvalues --- 0.29088 0.30201 0.31803 0.32033 0.32050 Eigenvalues --- 0.32054 0.32083 0.32120 0.32155 0.32194 Eigenvalues --- 0.32207 0.32210 0.32231 0.32248 0.32286 Eigenvalues --- 0.32319 0.32526 0.32939 0.33289 0.44067 Eigenvalues --- 0.59310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.77613540D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12719 0.12482 -0.25201 Iteration 1 RMS(Cart)= 0.00784482 RMS(Int)= 0.00002889 Iteration 2 RMS(Cart)= 0.00003655 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94264 -0.00000 -0.00086 0.00210 0.00123 2.94387 R2 2.91800 -0.00039 0.00078 -0.00147 -0.00069 2.91731 R3 2.06039 0.00041 -0.00135 0.00204 0.00069 2.06108 R4 2.06295 0.00014 -0.00080 0.00121 0.00041 2.06336 R5 2.93923 -0.00039 0.00139 -0.00136 0.00003 2.93926 R6 2.06357 0.00026 -0.00079 0.00130 0.00050 2.06407 R7 2.06114 0.00018 -0.00092 0.00152 0.00060 2.06174 R8 2.93568 0.00013 0.00217 -0.00149 0.00067 2.93635 R9 2.97774 0.00034 0.00339 -0.00126 0.00213 2.97986 R10 2.87054 0.00018 -0.00257 0.00231 -0.00026 2.87028 R11 2.94381 0.00031 -0.00163 0.00137 -0.00026 2.94355 R12 2.70705 0.00046 0.00077 0.00044 0.00122 2.70827 R13 2.06932 0.00033 -0.00170 0.00199 0.00030 2.06961 R14 2.91615 0.00013 0.00072 -0.00114 -0.00041 2.91574 R15 2.06162 0.00005 -0.00066 0.00100 0.00034 2.06196 R16 2.06378 0.00026 -0.00121 0.00164 0.00042 2.06420 R17 2.94493 -0.00023 0.00054 -0.00176 -0.00120 2.94373 R18 2.06186 0.00045 -0.00206 0.00310 0.00103 2.06289 R19 2.90471 0.00026 0.00107 -0.00048 0.00059 2.90529 R20 2.90768 -0.00034 0.00146 -0.00185 -0.00039 2.90729 R21 2.05201 -0.00017 -0.00123 0.00115 -0.00008 2.05193 R22 2.06538 0.00020 -0.00060 0.00133 0.00072 2.06610 R23 2.06753 0.00023 -0.00085 0.00127 0.00042 2.06795 R24 2.06644 0.00019 -0.00055 0.00120 0.00065 2.06709 R25 2.06504 0.00016 -0.00070 0.00111 0.00041 2.06545 R26 2.05677 0.00035 -0.00136 0.00179 0.00043 2.05720 R27 1.82100 -0.00042 0.00111 -0.00139 -0.00028 1.82072 R28 2.05958 0.00025 -0.00110 0.00176 0.00066 2.06024 R29 2.06657 0.00028 -0.00069 0.00163 0.00094 2.06751 R30 2.06540 0.00012 -0.00055 0.00091 0.00036 2.06576 A1 1.78946 0.00009 -0.00047 0.00117 0.00070 1.79016 A2 1.94716 0.00005 -0.00214 0.00160 -0.00054 1.94662 A3 1.96537 -0.00005 -0.00066 0.00081 0.00015 1.96552 A4 1.95093 -0.00005 0.00086 -0.00183 -0.00098 1.94996 A5 1.94708 -0.00005 0.00085 -0.00091 -0.00006 1.94702 A6 1.86576 0.00002 0.00148 -0.00080 0.00067 1.86643 A7 1.81992 0.00000 -0.00025 0.00009 -0.00017 1.81975 A8 1.96545 0.00011 -0.00112 0.00113 0.00001 1.96547 A9 1.94862 -0.00004 -0.00035 0.00053 0.00018 1.94879 A10 1.94138 -0.00003 -0.00051 -0.00066 -0.00118 1.94020 A11 1.92826 -0.00002 0.00006 0.00032 0.00039 1.92864 A12 1.86183 -0.00002 0.00208 -0.00135 0.00073 1.86257 A13 1.81679 -0.00006 -0.00220 0.00023 -0.00197 1.81482 A14 1.76980 -0.00016 0.00131 -0.00470 -0.00340 1.76641 A15 1.98923 0.00001 0.00046 0.00075 0.00122 1.99045 A16 1.79677 0.00019 0.00074 0.00175 0.00247 1.79924 A17 1.99717 -0.00002 0.00073 0.00034 0.00107 1.99824 A18 2.06178 0.00004 -0.00115 0.00117 0.00003 2.06181 A19 1.80338 -0.00014 0.00015 0.00013 0.00027 1.80366 A20 1.93771 0.00020 0.00052 0.00102 0.00155 1.93926 A21 1.90721 -0.00002 0.00021 -0.00094 -0.00073 1.90648 A22 1.98296 0.00011 -0.00164 0.00203 0.00038 1.98334 A23 1.94678 0.00009 0.00070 0.00024 0.00095 1.94773 A24 1.88468 -0.00024 0.00013 -0.00241 -0.00228 1.88241 A25 1.80531 0.00004 -0.00067 0.00115 0.00048 1.80579 A26 1.91061 0.00005 -0.00289 0.00268 -0.00022 1.91039 A27 1.96263 0.00004 -0.00226 0.00200 -0.00026 1.96238 A28 1.95195 0.00003 0.00046 -0.00095 -0.00052 1.95143 A29 1.95587 -0.00012 0.00268 -0.00329 -0.00061 1.95526 A30 1.87803 -0.00003 0.00243 -0.00134 0.00106 1.87909 A31 1.86332 -0.00010 0.00052 0.00010 0.00061 1.86392 A32 1.79819 -0.00012 0.00111 -0.00321 -0.00210 1.79609 A33 1.99201 -0.00003 0.00087 -0.00025 0.00062 1.99263 A34 1.79059 0.00020 0.00198 -0.00098 0.00100 1.79159 A35 1.98494 0.00009 -0.00163 0.00139 -0.00024 1.98470 A36 2.01289 -0.00004 -0.00238 0.00242 0.00004 2.01293 A37 1.62520 0.00000 -0.00257 0.00350 0.00093 1.62612 A38 2.01165 0.00018 -0.00008 0.00203 0.00195 2.01360 A39 1.99169 -0.00000 -0.00134 -0.00075 -0.00208 1.98961 A40 1.99000 0.00006 0.00075 0.00000 0.00073 1.99073 A41 1.98480 -0.00008 0.00153 -0.00340 -0.00188 1.98291 A42 1.85949 -0.00013 0.00138 -0.00108 0.00029 1.85979 A43 1.98457 0.00031 -0.00199 0.00171 -0.00028 1.98429 A44 1.92533 -0.00007 -0.00165 0.00044 -0.00122 1.92411 A45 1.91543 -0.00004 -0.00041 -0.00013 -0.00054 1.91490 A46 1.86793 -0.00008 0.00060 0.00013 0.00071 1.86864 A47 1.89664 -0.00014 0.00445 -0.00273 0.00172 1.89836 A48 1.86992 0.00000 -0.00082 0.00049 -0.00034 1.86958 A49 1.91728 0.00006 -0.00034 0.00043 0.00009 1.91737 A50 1.92745 -0.00001 -0.00081 -0.00007 -0.00089 1.92657 A51 1.99377 -0.00010 -0.00158 0.00039 -0.00119 1.99258 A52 1.86771 0.00003 -0.00112 0.00127 0.00015 1.86786 A53 1.87637 -0.00003 0.00209 -0.00134 0.00074 1.87712 A54 1.87628 0.00005 0.00188 -0.00065 0.00123 1.87751 A55 1.88965 0.00006 -0.00218 0.00160 -0.00058 1.88907 A56 1.94822 0.00001 -0.00082 0.00045 -0.00036 1.94786 A57 1.93298 0.00014 -0.00137 0.00192 0.00055 1.93353 A58 1.93463 0.00004 0.00019 -0.00003 0.00016 1.93478 A59 1.87271 -0.00003 -0.00012 0.00017 0.00004 1.87275 A60 1.89569 -0.00006 0.00217 -0.00188 0.00029 1.89599 A61 1.87697 -0.00010 0.00005 -0.00074 -0.00070 1.87628 D1 -0.00636 -0.00004 -0.00276 0.00526 0.00251 -0.00385 D2 2.10053 -0.00001 -0.00415 0.00512 0.00098 2.10150 D3 -2.08857 0.00001 -0.00250 0.00455 0.00206 -2.08651 D4 2.08403 -0.00003 -0.00306 0.00456 0.00150 2.08553 D5 -2.09227 -0.00000 -0.00446 0.00442 -0.00003 -2.09230 D6 0.00182 0.00002 -0.00281 0.00385 0.00105 0.00287 D7 -2.10110 -0.00000 -0.00316 0.00523 0.00208 -2.09902 D8 0.00579 0.00002 -0.00455 0.00509 0.00055 0.00633 D9 2.09987 0.00004 -0.00290 0.00452 0.00163 2.10150 D10 -1.24992 0.00003 0.00090 -0.00181 -0.00092 -1.25084 D11 0.62914 0.00017 0.00367 -0.00410 -0.00043 0.62871 D12 2.82466 0.00001 0.00201 -0.00353 -0.00152 2.82314 D13 2.94550 -0.00005 0.00329 -0.00350 -0.00021 2.94529 D14 -1.45862 0.00009 0.00606 -0.00579 0.00027 -1.45835 D15 0.73690 -0.00007 0.00440 -0.00521 -0.00081 0.73609 D16 0.85748 0.00000 0.00025 -0.00061 -0.00036 0.85712 D17 2.73654 0.00014 0.00303 -0.00290 0.00012 2.73666 D18 -1.35113 -0.00002 0.00136 -0.00232 -0.00096 -1.35209 D19 1.25504 0.00016 0.00230 -0.00417 -0.00187 1.25318 D20 -0.60611 0.00003 0.00171 -0.00459 -0.00286 -0.60898 D21 -2.84067 0.00009 0.00192 -0.00311 -0.00118 -2.84186 D22 -0.86786 0.00004 0.00408 -0.00522 -0.00114 -0.86900 D23 -2.72901 -0.00009 0.00349 -0.00564 -0.00214 -2.73115 D24 1.31961 -0.00003 0.00370 -0.00416 -0.00046 1.31915 D25 -2.93218 0.00010 0.00177 -0.00333 -0.00156 -2.93374 D26 1.48985 -0.00003 0.00118 -0.00375 -0.00256 1.48730 D27 -0.74471 0.00003 0.00140 -0.00227 -0.00088 -0.74559 D28 -1.27529 -0.00003 -0.00128 -0.00343 -0.00472 -1.28001 D29 2.87606 -0.00019 0.00031 -0.00645 -0.00614 2.86992 D30 0.79912 -0.00001 -0.00030 -0.00351 -0.00382 0.79530 D31 0.56565 -0.00017 -0.00032 -0.00785 -0.00818 0.55747 D32 -1.56618 -0.00033 0.00128 -0.01088 -0.00960 -1.57579 D33 2.64006 -0.00015 0.00066 -0.00794 -0.00728 2.63278 D34 2.82548 0.00001 -0.00073 -0.00475 -0.00548 2.82000 D35 0.69365 -0.00015 0.00087 -0.00778 -0.00691 0.68674 D36 -1.38330 0.00004 0.00025 -0.00484 -0.00458 -1.38788 D37 0.94833 0.00011 -0.00084 0.00457 0.00373 0.95206 D38 3.01571 0.00024 -0.00147 0.00720 0.00572 3.02143 D39 -1.10697 0.00021 -0.00078 0.00677 0.00599 -1.10098 D40 -0.92849 0.00018 0.00089 0.00526 0.00616 -0.92233 D41 1.13889 0.00031 0.00026 0.00790 0.00816 1.14704 D42 -2.98379 0.00027 0.00095 0.00747 0.00842 -2.97537 D43 3.13524 0.00002 0.00009 0.00252 0.00262 3.13786 D44 -1.08057 0.00015 -0.00054 0.00515 0.00461 -1.07596 D45 1.07993 0.00012 0.00015 0.00473 0.00488 1.08481 D46 -3.13134 -0.00005 0.00909 -0.00182 0.00727 -3.12407 D47 -1.04586 0.00001 0.00746 -0.00001 0.00745 -1.03842 D48 1.03608 -0.00000 0.00674 0.00029 0.00703 1.04312 D49 -1.04303 -0.00014 0.00707 -0.00067 0.00640 -1.03663 D50 1.04245 -0.00009 0.00544 0.00113 0.00657 1.04902 D51 3.12439 -0.00010 0.00472 0.00144 0.00616 3.13056 D52 1.07685 0.00013 0.00779 0.00313 0.01092 1.08777 D53 -3.12085 0.00019 0.00616 0.00493 0.01110 -3.10976 D54 -1.03891 0.00018 0.00545 0.00524 0.01069 -1.02822 D55 0.04842 -0.00001 0.00073 0.00584 0.00657 0.05498 D56 -2.03461 -0.00008 0.00195 0.00506 0.00701 -2.02760 D57 2.16207 -0.00011 0.00234 0.00366 0.00599 2.16807 D58 2.14966 0.00021 0.00059 0.00824 0.00882 2.15848 D59 0.06663 0.00014 0.00181 0.00746 0.00927 0.07590 D60 -2.01987 0.00011 0.00219 0.00606 0.00825 -2.01162 D61 -1.99837 0.00005 0.00007 0.00675 0.00683 -1.99155 D62 2.20179 -0.00002 0.00130 0.00597 0.00727 2.20906 D63 0.11528 -0.00005 0.00168 0.00458 0.00625 0.12154 D64 -3.08890 0.00023 0.00433 0.00879 0.01312 -3.07578 D65 1.17065 0.00019 0.00484 0.00664 0.01148 1.18213 D66 -0.99847 0.00017 0.00498 0.00673 0.01171 -0.98676 D67 1.22953 -0.00005 0.00025 -0.00551 -0.00526 1.22427 D68 -0.65491 0.00004 -0.00189 -0.00165 -0.00355 -0.65845 D69 -2.84084 -0.00011 0.00063 -0.00478 -0.00415 -2.84498 D70 -2.99931 0.00005 -0.00334 -0.00215 -0.00549 -3.00480 D71 1.39944 0.00014 -0.00548 0.00172 -0.00377 1.39567 D72 -0.78649 -0.00001 -0.00296 -0.00141 -0.00438 -0.79087 D73 -0.88869 -0.00006 0.00196 -0.00690 -0.00493 -0.89362 D74 -2.77313 0.00003 -0.00018 -0.00303 -0.00321 -2.77634 D75 1.32413 -0.00012 0.00234 -0.00616 -0.00381 1.32031 D76 -0.97176 -0.00013 -0.00115 -0.00120 -0.00236 -0.97412 D77 -3.05708 -0.00035 0.00010 -0.00541 -0.00532 -3.06239 D78 1.08931 -0.00016 -0.00356 -0.00120 -0.00478 1.08453 D79 0.96193 -0.00021 0.00041 -0.00247 -0.00206 0.95987 D80 -1.12339 -0.00044 0.00166 -0.00668 -0.00502 -1.12841 D81 3.02300 -0.00024 -0.00201 -0.00247 -0.00448 3.01852 D82 3.12944 0.00003 -0.00162 0.00000 -0.00162 3.12783 D83 1.04412 -0.00020 -0.00036 -0.00421 -0.00457 1.03955 D84 -1.09267 0.00000 -0.00403 -0.00000 -0.00404 -1.09671 D85 -0.86745 -0.00005 0.01441 -0.00578 0.00863 -0.85882 D86 1.23101 0.00000 0.01258 -0.00412 0.00847 1.23948 D87 -2.99577 -0.00007 0.01033 -0.00334 0.00699 -2.98878 D88 0.98305 0.00009 0.01159 -0.00015 0.01143 0.99448 D89 3.08152 0.00015 0.00976 0.00150 0.01126 3.09278 D90 -1.14527 0.00008 0.00750 0.00228 0.00979 -1.13548 D91 -3.09609 -0.00007 0.01512 -0.00539 0.00972 -3.08637 D92 -0.99762 -0.00002 0.01329 -0.00373 0.00956 -0.98806 D93 1.05878 -0.00009 0.01103 -0.00295 0.00808 1.06686 D94 2.99202 -0.00007 0.00296 0.00545 0.00840 3.00042 D95 -1.23507 -0.00001 0.00088 0.00722 0.00810 -1.22697 D96 0.88221 -0.00001 0.00160 0.00660 0.00820 0.89041 D97 1.15637 -0.00003 0.00602 0.00352 0.00955 1.16592 D98 -3.07071 0.00004 0.00394 0.00530 0.00924 -3.06147 D99 -0.95343 0.00003 0.00466 0.00467 0.00934 -0.94409 D100 -1.05080 0.00005 0.00299 0.00670 0.00968 -1.04112 D101 1.00530 0.00012 0.00091 0.00848 0.00938 1.01468 D102 3.12258 0.00011 0.00163 0.00785 0.00948 3.13205 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.036260 0.001800 NO RMS Displacement 0.007844 0.001200 NO Predicted change in Energy=-2.826266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004882 -0.024499 -0.022982 2 6 0 0.009337 0.002199 1.534556 3 6 0 1.520148 -0.004912 1.904198 4 6 0 2.009447 1.416624 1.511420 5 6 0 2.045326 1.367120 -0.045040 6 6 0 1.498751 -0.038125 -0.372476 7 6 0 2.111324 -0.914870 0.760073 8 6 0 3.645321 -1.008982 0.719645 9 1 0 4.142842 -0.044728 0.761144 10 1 0 4.010820 -1.595336 1.566978 11 1 0 3.959449 -1.528353 -0.190902 12 6 0 1.583630 -2.359939 0.774410 13 1 0 1.920867 -2.887563 -0.122478 14 1 0 1.983832 -2.902855 1.634472 15 1 0 0.498463 -2.437761 0.812529 16 1 0 1.718259 -0.368594 -1.389467 17 1 0 3.073178 1.492592 -0.389078 18 1 0 1.444353 2.156997 -0.501226 19 8 0 3.280268 1.707864 2.106501 20 1 0 3.515410 2.615843 1.886089 21 1 0 1.290607 2.158765 1.874661 22 6 0 1.802834 -0.392254 3.345402 23 1 0 2.870271 -0.367323 3.565780 24 1 0 1.311657 0.299046 4.036679 25 1 0 1.425252 -1.395433 3.559990 26 1 0 -0.492737 0.881522 1.944123 27 1 0 -0.491495 -0.870270 1.956814 28 1 0 -0.515840 -0.909755 -0.403535 29 1 0 -0.508904 0.843296 -0.453220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557831 0.000000 3 C 2.457665 1.555389 0.000000 4 C 2.913545 2.449811 1.553851 0.000000 5 C 2.477991 2.916056 2.440863 1.557660 0.000000 6 C 1.543776 2.420073 2.277016 2.434372 1.542943 7 C 2.425750 2.420576 1.576875 2.451686 2.420752 8 C 3.852880 3.860952 2.632049 3.030934 2.964893 9 H 4.221241 4.205501 2.861238 2.692553 2.653832 10 H 4.595799 4.308717 2.974326 3.616696 3.903577 11 H 4.243312 4.574187 3.558161 3.920880 3.474033 12 C 2.934874 2.938693 2.612777 3.871296 3.843908 13 H 3.451891 3.840630 3.546501 4.604726 4.257208 14 H 3.871314 3.513966 2.947173 4.321308 4.588815 15 H 2.602935 2.591134 2.855580 4.198548 4.195870 16 H 2.225960 3.407025 3.319600 3.418617 2.219721 17 H 3.451093 3.912641 3.148576 2.179263 1.091140 18 H 2.662315 3.293453 3.235067 2.217707 1.092327 19 O 4.281120 3.733016 2.464255 1.433154 2.504060 20 H 4.796708 4.387170 3.293897 1.961231 2.729417 21 H 3.169539 2.531423 2.176019 1.095193 2.209423 22 C 3.840455 2.579029 1.518887 2.584226 3.827440 23 H 4.611208 3.528082 2.171412 2.853749 4.089847 24 H 4.280046 2.836331 2.164101 2.848302 4.282461 25 H 4.094195 2.839115 2.164302 3.527831 4.583932 26 H 2.219995 1.092260 2.199787 2.595090 3.261033 27 H 2.207196 1.091026 2.190507 3.418037 3.930496 28 H 1.090678 2.205373 3.207744 3.931433 3.445613 29 H 1.091884 2.219746 3.223961 3.245089 2.639146 6 7 8 9 10 6 C 0.000000 7 C 1.557752 0.000000 8 C 2.596739 1.537413 0.000000 9 H 2.876865 2.210026 1.085834 0.000000 10 H 3.535092 2.173066 1.093331 1.752479 0.000000 11 H 2.882496 2.167091 1.094312 1.772334 1.759906 12 C 2.591017 1.538470 2.465493 3.451079 2.665339 13 H 2.891363 2.169491 2.685513 3.714791 2.981949 14 H 3.531263 2.175526 2.680337 3.686857 2.413056 15 H 2.857108 2.218844 3.457275 4.360131 3.689922 16 H 1.091634 2.252430 2.927802 3.257088 3.937169 17 H 2.195949 2.835768 2.795441 2.197850 3.773675 18 H 2.199568 3.387047 4.044528 3.704459 4.994419 19 O 3.516761 3.171440 3.072114 2.371834 3.425773 20 H 4.026360 3.962992 3.810096 2.955979 4.252211 21 H 3.149488 3.370922 4.112586 3.772340 4.646235 22 C 3.747064 2.655602 3.266453 3.503541 3.079838 23 H 4.183216 2.957668 3.018760 3.096690 2.608463 24 H 4.425984 3.584579 4.261413 4.343146 4.119902 25 H 4.160766 2.922529 3.625688 4.128346 3.270661 26 H 3.190362 3.377888 4.711356 4.872984 5.153551 27 H 3.174766 2.865108 4.320079 4.856772 4.576957 28 H 2.195286 2.873325 4.311223 4.879351 4.984335 29 H 2.194106 3.380654 4.697247 4.888968 5.518698 11 12 13 14 15 11 H 0.000000 12 C 2.695901 0.000000 13 H 2.451113 1.093858 0.000000 14 H 3.020647 1.092990 1.758145 0.000000 15 H 3.716493 1.088621 1.760623 1.760177 0.000000 16 H 2.793659 2.943798 2.826928 3.954392 3.258549 17 H 3.154498 4.291206 4.537032 4.959978 4.849813 18 H 4.472562 4.695674 5.081152 5.518545 4.871598 19 O 4.026468 4.604353 5.285288 4.812722 5.157423 20 H 4.656761 5.452157 6.071606 5.732807 5.982760 21 H 4.998410 4.659946 5.463627 5.114513 4.783688 22 C 4.295015 3.244971 4.273956 3.043544 3.507268 23 H 4.080069 3.663020 4.566862 3.308270 4.182413 24 H 5.312498 4.217413 5.274865 4.058890 4.306569 25 H 4.528689 2.952087 4.004081 2.508377 3.081222 26 H 5.494342 4.023257 4.929740 4.533298 3.644259 27 H 4.985646 2.814842 3.769937 3.219092 2.178632 28 H 4.522841 2.810402 3.150914 3.791343 2.200551 29 H 5.065541 4.018269 4.464582 4.960427 3.658175 16 17 18 19 20 16 H 0.000000 17 H 2.510099 0.000000 18 H 2.691209 1.762692 0.000000 19 O 4.355840 2.513392 3.220643 0.000000 20 H 4.781829 2.575586 3.193601 0.963483 0.000000 21 H 4.150296 2.957340 2.380856 2.053245 2.271299 22 C 4.735684 4.371814 4.628578 2.850998 3.756483 23 H 5.087397 4.375083 4.994594 2.569824 3.483798 24 H 5.482165 4.910685 4.905320 3.096092 3.853455 25 H 5.063337 5.162508 5.395702 3.896687 4.822970 26 H 4.190957 4.304995 3.370295 3.865848 4.367663 27 H 4.041324 4.877830 4.353598 4.571147 5.311618 28 H 2.501223 4.318858 3.640999 5.250014 5.824363 29 H 2.702867 3.641018 2.354427 4.653759 4.980903 21 22 23 24 25 21 H 0.000000 22 C 2.988839 0.000000 23 H 3.425835 1.090233 0.000000 24 H 2.851897 1.094082 1.759281 0.000000 25 H 3.935834 1.093153 1.773450 1.763914 0.000000 26 H 2.194650 2.975859 3.936903 2.823810 3.387363 27 H 3.515351 2.724083 3.760745 2.990735 2.553407 28 H 4.227203 4.438309 5.245516 4.951408 4.439961 29 H 3.223000 4.615220 5.388579 4.875432 4.985852 26 27 28 29 26 H 0.000000 27 H 1.751839 0.000000 28 H 2.953085 2.360805 0.000000 29 H 2.397703 2.957174 1.753769 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371785 1.621854 0.290777 2 6 0 -0.706924 0.845226 1.466212 3 6 0 0.196915 -0.209365 0.766105 4 6 0 1.365044 0.629088 0.177101 5 6 0 0.708377 1.361779 -1.030482 6 6 0 -0.770801 0.929954 -0.951533 7 6 0 -0.668182 -0.558923 -0.505095 8 6 0 0.013175 -1.476189 -1.533694 9 1 0 1.014643 -1.157462 -1.806659 10 1 0 0.096429 -2.492032 -1.138087 11 1 0 -0.597662 -1.532470 -2.439912 12 6 0 -2.028376 -1.199736 -0.179331 13 1 0 -2.628319 -1.281458 -1.090328 14 1 0 -1.889397 -2.213724 0.204256 15 1 0 -2.616527 -0.649103 0.552773 16 1 0 -1.328704 1.103703 -1.873608 17 1 0 1.178898 1.029076 -1.957037 18 1 0 0.822158 2.446583 -0.971902 19 8 0 2.468110 -0.208992 -0.190046 20 1 0 3.187871 0.355413 -0.492848 21 1 0 1.718637 1.336965 0.934285 22 6 0 0.633317 -1.348693 1.670815 23 1 0 1.278047 -2.053833 1.145734 24 1 0 1.196625 -0.969331 2.528593 25 1 0 -0.232844 -1.890357 2.059849 26 1 0 -0.121069 1.494618 2.120503 27 1 0 -1.450322 0.353825 2.095673 28 1 0 -2.458539 1.532984 0.316211 29 1 0 -1.139363 2.688581 0.307630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3957984 1.1575716 1.0848190 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.3128353405 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 2.91D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262138/Gau-1490.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999984 -0.002521 -0.002822 0.004147 Ang= -0.64 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) = -467.260063571 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000137934 -0.000219995 0.000097480 2 6 0.000249700 0.000336590 0.000031350 3 6 -0.000129449 -0.000003512 -0.000631095 4 6 0.000091390 -0.000500159 0.000054815 5 6 -0.000034847 -0.000011914 0.000257041 6 6 0.000073800 0.000090476 0.000394640 7 6 -0.000203027 0.000053941 0.000165168 8 6 -0.000415816 -0.000190032 0.000327939 9 1 0.000194572 0.000037965 -0.000114562 10 1 0.000078884 0.000044694 -0.000025023 11 1 0.000152742 0.000135636 -0.000067103 12 6 0.000431627 0.000211317 -0.000062767 13 1 -0.000106797 -0.000007172 0.000009923 14 1 -0.000107433 -0.000082895 0.000030252 15 1 0.000013709 -0.000202307 -0.000068171 16 1 -0.000084366 -0.000047457 -0.000102138 17 1 -0.000101700 0.000081377 -0.000048516 18 1 0.000024633 0.000082883 -0.000208978 19 8 0.000374933 0.000155573 -0.000333341 20 1 -0.000132469 -0.000225606 0.000310604 21 1 -0.000147438 0.000169026 -0.000096371 22 6 -0.000070037 0.000174910 0.000029052 23 1 0.000009871 -0.000083615 0.000019177 24 1 0.000009505 -0.000052595 0.000022558 25 1 0.000053462 0.000003830 0.000042740 26 1 -0.000174105 -0.000037289 0.000083152 27 1 0.000004749 0.000100593 0.000023420 28 1 -0.000163994 0.000001907 -0.000141602 29 1 -0.000030034 -0.000016169 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631095 RMS 0.000176619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316456 RMS 0.000083011 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.96D-05 DEPred=-2.83D-05 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 8.4853D-01 1.9600D-01 Trust test= 6.95D-01 RLast= 6.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00234 0.00325 0.00360 0.00675 Eigenvalues --- 0.01170 0.02172 0.02580 0.02917 0.03106 Eigenvalues --- 0.03575 0.03748 0.04246 0.04291 0.04483 Eigenvalues --- 0.04976 0.05090 0.05111 0.05159 0.05287 Eigenvalues --- 0.05411 0.05471 0.05575 0.05596 0.05626 Eigenvalues --- 0.05913 0.06105 0.06215 0.06712 0.06818 Eigenvalues --- 0.06899 0.07105 0.07778 0.08378 0.09063 Eigenvalues --- 0.09241 0.10557 0.11169 0.12359 0.14257 Eigenvalues --- 0.15786 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16150 0.16193 0.16370 Eigenvalues --- 0.17438 0.22018 0.23522 0.25472 0.25725 Eigenvalues --- 0.25952 0.27733 0.28041 0.28118 0.28868 Eigenvalues --- 0.29073 0.30221 0.31379 0.31916 0.32048 Eigenvalues --- 0.32057 0.32063 0.32123 0.32144 0.32175 Eigenvalues --- 0.32201 0.32215 0.32234 0.32250 0.32277 Eigenvalues --- 0.32443 0.32556 0.33035 0.33383 0.43815 Eigenvalues --- 0.59115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.45568333D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89325 0.21538 -0.01175 -0.09688 Iteration 1 RMS(Cart)= 0.00254200 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94387 -0.00001 -0.00043 0.00036 -0.00007 2.94380 R2 2.91731 0.00002 0.00030 -0.00056 -0.00026 2.91705 R3 2.06108 0.00012 -0.00058 0.00115 0.00057 2.06165 R4 2.06336 0.00000 -0.00031 0.00054 0.00023 2.06360 R5 2.93926 -0.00009 0.00065 -0.00094 -0.00029 2.93897 R6 2.06407 0.00008 -0.00034 0.00075 0.00041 2.06449 R7 2.06174 -0.00007 -0.00036 0.00050 0.00014 2.06188 R8 2.93635 -0.00026 0.00086 -0.00134 -0.00049 2.93587 R9 2.97986 -0.00021 0.00122 -0.00151 -0.00030 2.97956 R10 2.87028 0.00010 -0.00102 0.00130 0.00028 2.87056 R11 2.94355 -0.00017 -0.00057 0.00046 -0.00011 2.94344 R12 2.70827 0.00019 0.00026 0.00015 0.00040 2.70867 R13 2.06961 0.00018 -0.00071 0.00130 0.00059 2.07020 R14 2.91574 -0.00000 0.00019 -0.00017 0.00003 2.91577 R15 2.06196 -0.00007 -0.00023 0.00030 0.00007 2.06203 R16 2.06420 0.00013 -0.00050 0.00101 0.00051 2.06471 R17 2.94373 -0.00002 0.00030 -0.00070 -0.00039 2.94333 R18 2.06289 0.00009 -0.00083 0.00144 0.00061 2.06350 R19 2.90529 0.00001 0.00034 -0.00019 0.00015 2.90544 R20 2.90729 -0.00001 0.00063 -0.00076 -0.00013 2.90716 R21 2.05193 0.00012 -0.00040 0.00075 0.00035 2.05228 R22 2.06610 -0.00002 -0.00024 0.00049 0.00025 2.06635 R23 2.06795 0.00004 -0.00036 0.00064 0.00029 2.06824 R24 2.06709 -0.00004 -0.00022 0.00041 0.00019 2.06728 R25 2.06545 0.00002 -0.00028 0.00055 0.00027 2.06572 R26 2.05720 -0.00000 -0.00058 0.00083 0.00025 2.05744 R27 1.82072 -0.00032 0.00046 -0.00100 -0.00054 1.82018 R28 2.06024 0.00001 -0.00044 0.00076 0.00032 2.06056 R29 2.06751 -0.00002 -0.00028 0.00057 0.00029 2.06780 R30 2.06576 -0.00001 -0.00021 0.00039 0.00017 2.06593 A1 1.79016 -0.00007 -0.00020 0.00006 -0.00015 1.79001 A2 1.94662 0.00009 -0.00086 0.00174 0.00089 1.94750 A3 1.96552 -0.00003 -0.00025 -0.00021 -0.00045 1.96506 A4 1.94996 0.00007 0.00030 0.00029 0.00059 1.95055 A5 1.94702 0.00001 0.00037 -0.00074 -0.00037 1.94665 A6 1.86643 -0.00007 0.00060 -0.00105 -0.00046 1.86597 A7 1.81975 -0.00003 -0.00002 -0.00009 -0.00011 1.81965 A8 1.96547 0.00004 -0.00052 0.00110 0.00058 1.96604 A9 1.94879 0.00000 -0.00015 -0.00006 -0.00021 1.94859 A10 1.94020 0.00009 -0.00026 0.00104 0.00078 1.94097 A11 1.92864 -0.00003 0.00008 -0.00042 -0.00033 1.92831 A12 1.86257 -0.00007 0.00083 -0.00152 -0.00068 1.86188 A13 1.81482 0.00002 -0.00050 0.00057 0.00007 1.81489 A14 1.76641 0.00013 0.00084 0.00036 0.00120 1.76761 A15 1.99045 -0.00006 0.00020 -0.00021 -0.00000 1.99045 A16 1.79924 -0.00000 -0.00035 -0.00042 -0.00077 1.79847 A17 1.99824 -0.00002 0.00027 -0.00053 -0.00026 1.99798 A18 2.06181 -0.00004 -0.00048 0.00035 -0.00013 2.06168 A19 1.80366 0.00010 0.00008 -0.00009 -0.00001 1.80365 A20 1.93926 -0.00007 0.00002 0.00007 0.00010 1.93935 A21 1.90648 -0.00003 0.00016 -0.00014 0.00002 1.90649 A22 1.98334 -0.00001 -0.00088 0.00088 0.00000 1.98334 A23 1.94773 -0.00010 0.00042 -0.00070 -0.00029 1.94744 A24 1.88241 0.00009 0.00022 -0.00005 0.00017 1.88258 A25 1.80579 -0.00012 -0.00025 0.00014 -0.00012 1.80567 A26 1.91039 0.00003 -0.00123 0.00135 0.00013 1.91051 A27 1.96238 0.00014 -0.00086 0.00196 0.00110 1.96348 A28 1.95143 0.00001 0.00007 -0.00035 -0.00030 1.95114 A29 1.95526 0.00004 0.00113 -0.00121 -0.00008 1.95518 A30 1.87909 -0.00009 0.00103 -0.00170 -0.00068 1.87842 A31 1.86392 0.00004 0.00010 -0.00008 0.00002 1.86394 A32 1.79609 0.00003 0.00091 -0.00089 0.00002 1.79611 A33 1.99263 -0.00003 0.00038 -0.00100 -0.00062 1.99201 A34 1.79159 0.00001 0.00036 -0.00006 0.00031 1.79190 A35 1.98470 -0.00005 -0.00067 0.00081 0.00014 1.98484 A36 2.01293 -0.00000 -0.00091 0.00111 0.00019 2.01312 A37 1.62612 -0.00007 -0.00096 0.00076 -0.00020 1.62593 A38 2.01360 -0.00007 -0.00049 -0.00013 -0.00062 2.01298 A39 1.98961 0.00018 -0.00037 0.00185 0.00148 1.99109 A40 1.99073 0.00009 0.00003 0.00011 0.00014 1.99087 A41 1.98291 0.00001 0.00094 -0.00097 -0.00004 1.98287 A42 1.85979 -0.00012 0.00070 -0.00133 -0.00063 1.85916 A43 1.98429 0.00015 -0.00098 0.00151 0.00053 1.98482 A44 1.92411 0.00009 -0.00063 0.00105 0.00041 1.92452 A45 1.91490 0.00013 -0.00014 0.00048 0.00035 1.91524 A46 1.86864 -0.00011 0.00028 -0.00042 -0.00014 1.86850 A47 1.89836 -0.00023 0.00182 -0.00307 -0.00125 1.89712 A48 1.86958 -0.00006 -0.00027 0.00032 0.00005 1.86963 A49 1.91737 0.00000 -0.00016 0.00015 -0.00001 1.91736 A50 1.92657 0.00012 -0.00037 0.00084 0.00046 1.92703 A51 1.99258 0.00023 -0.00057 0.00124 0.00067 1.99324 A52 1.86786 -0.00003 -0.00047 0.00058 0.00011 1.86797 A53 1.87712 -0.00017 0.00088 -0.00181 -0.00093 1.87619 A54 1.87751 -0.00017 0.00074 -0.00111 -0.00037 1.87714 A55 1.88907 0.00012 -0.00088 0.00127 0.00039 1.88946 A56 1.94786 0.00003 -0.00033 0.00038 0.00005 1.94791 A57 1.93353 0.00006 -0.00058 0.00110 0.00053 1.93405 A58 1.93478 0.00005 0.00007 0.00007 0.00014 1.93492 A59 1.87275 -0.00002 -0.00006 0.00022 0.00015 1.87290 A60 1.89599 -0.00008 0.00089 -0.00147 -0.00058 1.89540 A61 1.87628 -0.00005 0.00004 -0.00036 -0.00031 1.87596 D1 -0.00385 -0.00010 -0.00088 -0.00229 -0.00317 -0.00703 D2 2.10150 0.00001 -0.00150 -0.00049 -0.00199 2.09952 D3 -2.08651 -0.00005 -0.00089 -0.00171 -0.00261 -2.08912 D4 2.08553 -0.00002 -0.00106 -0.00108 -0.00214 2.08339 D5 -2.09230 0.00010 -0.00168 0.00073 -0.00095 -2.09325 D6 0.00287 0.00003 -0.00107 -0.00050 -0.00157 0.00130 D7 -2.09902 -0.00006 -0.00108 -0.00134 -0.00241 -2.10144 D8 0.00633 0.00005 -0.00169 0.00046 -0.00123 0.00510 D9 2.10150 -0.00001 -0.00109 -0.00076 -0.00185 2.09965 D10 -1.25084 0.00003 0.00014 0.00188 0.00202 -1.24882 D11 0.62871 0.00008 0.00092 0.00145 0.00237 0.63108 D12 2.82314 0.00008 0.00066 0.00159 0.00225 2.82539 D13 2.94529 -0.00007 0.00112 -0.00035 0.00077 2.94607 D14 -1.45835 -0.00003 0.00190 -0.00078 0.00113 -1.45722 D15 0.73609 -0.00002 0.00165 -0.00064 0.00101 0.73709 D16 0.85712 -0.00003 -0.00009 0.00131 0.00121 0.85833 D17 2.73666 0.00001 0.00069 0.00087 0.00156 2.73823 D18 -1.35209 0.00001 0.00043 0.00101 0.00145 -1.35064 D19 1.25318 0.00008 0.00058 0.00186 0.00244 1.25561 D20 -0.60898 0.00004 0.00083 0.00203 0.00286 -0.60611 D21 -2.84186 0.00003 0.00069 0.00147 0.00216 -2.83970 D22 -0.86900 0.00001 0.00136 0.00003 0.00139 -0.86761 D23 -2.73115 -0.00004 0.00161 0.00021 0.00182 -2.72934 D24 1.31915 -0.00004 0.00148 -0.00036 0.00111 1.32026 D25 -2.93374 0.00005 0.00044 0.00153 0.00196 -2.93177 D26 1.48730 0.00001 0.00068 0.00170 0.00239 1.48968 D27 -0.74559 0.00000 0.00055 0.00113 0.00168 -0.74390 D28 -1.28001 -0.00002 0.00015 0.00184 0.00198 -1.27803 D29 2.86992 -0.00003 0.00113 0.00080 0.00193 2.87185 D30 0.79530 -0.00009 0.00075 0.00091 0.00165 0.79695 D31 0.55747 0.00013 0.00078 0.00226 0.00304 0.56052 D32 -1.57579 0.00011 0.00177 0.00123 0.00299 -1.57279 D33 2.63278 0.00005 0.00138 0.00134 0.00272 2.63550 D34 2.82000 0.00005 0.00008 0.00202 0.00210 2.82210 D35 0.68674 0.00004 0.00106 0.00098 0.00205 0.68879 D36 -1.38788 -0.00002 0.00068 0.00109 0.00177 -1.38611 D37 0.95206 -0.00001 -0.00095 -0.00052 -0.00147 0.95059 D38 3.02143 0.00004 -0.00162 0.00000 -0.00163 3.01981 D39 -1.10098 -0.00003 -0.00138 -0.00037 -0.00175 -1.10274 D40 -0.92233 -0.00007 -0.00058 -0.00112 -0.00169 -0.92402 D41 1.14704 -0.00003 -0.00125 -0.00059 -0.00185 1.14520 D42 -2.97537 -0.00010 -0.00101 -0.00096 -0.00198 -2.97735 D43 3.13786 -0.00001 -0.00031 -0.00029 -0.00060 3.13725 D44 -1.07596 0.00004 -0.00099 0.00023 -0.00076 -1.07671 D45 1.08481 -0.00003 -0.00075 -0.00014 -0.00088 1.08393 D46 -3.12407 0.00001 0.00353 -0.00228 0.00125 -3.12283 D47 -1.03842 0.00005 0.00284 -0.00102 0.00182 -1.03659 D48 1.04312 0.00006 0.00257 -0.00071 0.00186 1.04498 D49 -1.03663 -0.00002 0.00323 -0.00210 0.00114 -1.03550 D50 1.04902 0.00002 0.00255 -0.00083 0.00171 1.05074 D51 3.13056 0.00002 0.00227 -0.00052 0.00175 3.13231 D52 1.08777 -0.00009 0.00257 -0.00288 -0.00031 1.08746 D53 -3.10976 -0.00005 0.00188 -0.00162 0.00026 -3.10949 D54 -1.02822 -0.00004 0.00161 -0.00131 0.00030 -1.02792 D55 0.05498 -0.00007 -0.00034 -0.00285 -0.00319 0.05179 D56 -2.02760 -0.00003 0.00031 -0.00315 -0.00284 -2.03044 D57 2.16807 -0.00002 0.00041 -0.00319 -0.00278 2.16529 D58 2.15848 -0.00009 -0.00073 -0.00235 -0.00308 2.15540 D59 0.07590 -0.00005 -0.00008 -0.00265 -0.00273 0.07317 D60 -2.01162 -0.00004 0.00002 -0.00269 -0.00267 -2.01429 D61 -1.99155 -0.00005 -0.00077 -0.00230 -0.00307 -1.99462 D62 2.20906 -0.00000 -0.00012 -0.00260 -0.00272 2.20634 D63 0.12154 0.00000 -0.00002 -0.00264 -0.00266 0.11888 D64 -3.07578 0.00017 0.00099 0.00719 0.00818 -3.06760 D65 1.18213 0.00010 0.00143 0.00669 0.00812 1.19025 D66 -0.98676 0.00016 0.00133 0.00703 0.00836 -0.97840 D67 1.22427 0.00009 0.00061 0.00174 0.00234 1.22661 D68 -0.65845 0.00003 -0.00056 0.00275 0.00219 -0.65626 D69 -2.84498 0.00005 0.00071 0.00095 0.00166 -2.84333 D70 -3.00480 0.00006 -0.00096 0.00324 0.00228 -3.00252 D71 1.39567 -0.00000 -0.00213 0.00426 0.00213 1.39779 D72 -0.79087 0.00002 -0.00086 0.00245 0.00159 -0.78927 D73 -0.89362 -0.00003 0.00120 -0.00006 0.00114 -0.89248 D74 -2.77634 -0.00009 0.00003 0.00096 0.00099 -2.77535 D75 1.32031 -0.00007 0.00131 -0.00085 0.00045 1.32077 D76 -0.97412 -0.00002 0.00023 -0.00054 -0.00031 -0.97443 D77 -3.06239 0.00006 0.00130 -0.00083 0.00047 -3.06193 D78 1.08453 0.00015 -0.00042 0.00167 0.00124 1.08578 D79 0.95987 0.00004 0.00075 -0.00093 -0.00018 0.95969 D80 -1.12841 0.00013 0.00182 -0.00123 0.00060 -1.12781 D81 3.01852 0.00021 0.00010 0.00127 0.00137 3.01989 D82 3.12783 -0.00001 -0.00038 0.00071 0.00034 3.12816 D83 1.03955 0.00008 0.00070 0.00041 0.00111 1.04066 D84 -1.09671 0.00016 -0.00102 0.00291 0.00189 -1.09482 D85 -0.85882 0.00002 0.00593 -0.00271 0.00321 -0.85561 D86 1.23948 0.00005 0.00514 -0.00146 0.00369 1.24317 D87 -2.98878 0.00011 0.00434 -0.00014 0.00420 -2.98458 D88 0.99448 -0.00005 0.00444 -0.00177 0.00267 0.99715 D89 3.09278 -0.00002 0.00366 -0.00051 0.00315 3.09593 D90 -1.13548 0.00004 0.00286 0.00080 0.00366 -1.13182 D91 -3.08637 -0.00008 0.00620 -0.00397 0.00223 -3.08414 D92 -0.98806 -0.00005 0.00542 -0.00272 0.00270 -0.98536 D93 1.06686 0.00002 0.00462 -0.00141 0.00322 1.07008 D94 3.00042 0.00001 0.00078 0.00471 0.00548 3.00591 D95 -1.22697 0.00004 -0.00013 0.00602 0.00589 -1.22108 D96 0.89041 0.00007 0.00015 0.00608 0.00623 0.89664 D97 1.16592 -0.00001 0.00163 0.00328 0.00491 1.17083 D98 -3.06147 0.00002 0.00072 0.00459 0.00531 -3.05616 D99 -0.94409 0.00004 0.00100 0.00465 0.00565 -0.93844 D100 -1.04112 -0.00005 0.00042 0.00482 0.00524 -1.03588 D101 1.01468 -0.00001 -0.00048 0.00613 0.00564 1.02032 D102 3.13205 0.00001 -0.00020 0.00619 0.00599 3.13804 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.013383 0.001800 NO RMS Displacement 0.002543 0.001200 NO Predicted change in Energy=-7.106006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005666 -0.025670 -0.022624 2 6 0 0.008885 0.004802 1.534802 3 6 0 1.519633 -0.004711 1.904004 4 6 0 2.011130 1.415747 1.511085 5 6 0 2.043696 1.367036 -0.045413 6 6 0 1.497817 -0.038652 -0.372177 7 6 0 2.110807 -0.914878 0.760261 8 6 0 3.644963 -1.007883 0.720275 9 1 0 4.142431 -0.043519 0.764623 10 1 0 4.010895 -1.596732 1.565859 11 1 0 3.960293 -1.523692 -0.192064 12 6 0 1.585070 -2.360596 0.773658 13 1 0 1.927772 -2.888918 -0.120869 14 1 0 1.980981 -2.902236 1.636685 15 1 0 0.499728 -2.440616 0.805447 16 1 0 1.716827 -0.369421 -1.389523 17 1 0 3.070715 1.493357 -0.391738 18 1 0 1.441418 2.156571 -0.501118 19 8 0 3.283960 1.704081 2.103795 20 1 0 3.517362 2.613745 1.889827 21 1 0 1.294288 2.159444 1.876026 22 6 0 1.802082 -0.392065 3.345408 23 1 0 2.869674 -0.367645 3.565921 24 1 0 1.310872 0.299015 4.037123 25 1 0 1.424564 -1.395350 3.560077 26 1 0 -0.492202 0.885598 1.942993 27 1 0 -0.493360 -0.865957 1.959100 28 1 0 -0.516719 -0.911777 -0.401937 29 1 0 -0.510127 0.841238 -0.454447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557793 0.000000 3 C 2.457412 1.555237 0.000000 4 C 2.915032 2.449554 1.553595 0.000000 5 C 2.477909 2.914312 2.440606 1.557600 0.000000 6 C 1.543637 2.419789 2.276539 2.434223 1.542957 7 C 2.425501 2.421529 1.576717 2.450609 2.420897 8 C 3.852757 3.861353 2.631462 3.027999 2.964891 9 H 4.222177 4.204962 2.859853 2.688700 2.655280 10 H 4.596115 4.310680 2.975779 3.616227 3.905124 11 H 4.242829 4.575148 3.557755 3.916663 3.471477 12 C 2.935368 2.942585 2.613839 3.871187 3.844015 13 H 3.456301 3.846685 3.547582 4.604385 4.258201 14 H 3.869716 3.514315 2.946175 4.319914 4.589125 15 H 2.602515 2.598644 2.860186 4.201642 4.195951 16 H 2.225659 3.407167 3.319521 3.418621 2.220081 17 H 3.450769 3.911797 3.149682 2.179330 1.091177 18 H 2.661801 3.290476 3.234481 2.218637 1.092598 19 O 4.281978 3.733286 2.464292 1.433367 2.504187 20 H 4.799553 4.386575 3.293544 1.961474 2.733337 21 H 3.173244 2.532030 2.176036 1.095504 2.209400 22 C 3.840031 2.579021 1.519034 2.583917 3.827594 23 H 4.611093 3.528211 2.171704 2.853057 4.090609 24 H 4.280215 2.836079 2.164724 2.849267 4.283083 25 H 4.093572 2.840125 2.164600 3.527705 4.584066 26 H 2.220536 1.092479 2.200375 2.595047 3.258269 27 H 2.207070 1.091100 2.190188 3.417508 3.929501 28 H 1.090980 2.206203 3.207314 3.932816 3.446131 29 H 1.092008 2.219485 3.224570 3.248094 2.639277 6 7 8 9 10 6 C 0.000000 7 C 1.557545 0.000000 8 C 2.596748 1.537493 0.000000 9 H 2.878597 2.210606 1.086020 0.000000 10 H 3.535415 2.173534 1.093463 1.752641 0.000000 11 H 2.881245 2.167527 1.094465 1.771817 1.760166 12 C 2.590748 1.538401 2.464922 3.450945 2.663775 13 H 2.893447 2.169499 2.682268 3.712830 2.975601 14 H 3.531159 2.175905 2.682763 3.688444 2.414520 15 H 2.855242 2.219345 3.457236 4.360851 3.690347 16 H 1.091955 2.252625 2.928583 3.260386 3.937427 17 H 2.195778 2.836921 2.796880 2.201757 3.776874 18 H 2.199729 3.387175 4.044896 3.706476 4.996188 19 O 3.515376 3.168646 3.065811 2.363146 3.422452 20 H 4.028701 3.963016 3.807929 2.952600 4.251664 21 H 3.150788 3.370918 4.110158 3.768312 4.645968 22 C 3.746721 2.655490 3.266001 3.501309 3.081700 23 H 4.183162 2.957544 3.018058 3.093902 2.610228 24 H 4.426161 3.584865 4.261155 4.341003 4.122030 25 H 4.160363 2.922457 3.625573 4.126598 3.272090 26 H 3.189737 3.378790 4.711310 4.871512 5.155781 27 H 3.175543 2.867280 4.322100 4.857338 4.580064 28 H 2.195812 2.873083 4.311403 4.880821 4.984042 29 H 2.193813 3.380644 4.697233 4.890319 5.519509 11 12 13 14 15 11 H 0.000000 12 C 2.697167 0.000000 13 H 2.449500 1.093960 0.000000 14 H 3.026942 1.093130 1.758410 0.000000 15 H 3.716353 1.088752 1.760212 1.760159 0.000000 16 H 2.792739 2.943042 2.828754 3.955106 3.254085 17 H 3.151794 4.291648 4.536962 4.962183 4.849677 18 H 4.470411 4.695794 5.083118 5.518410 4.871141 19 O 4.018322 4.601857 5.280532 4.809792 5.159086 20 H 4.652831 5.451940 6.070337 5.731543 5.985696 21 H 4.995004 4.661601 5.465789 5.113651 4.789364 22 C 4.295597 3.245936 4.273775 3.041824 3.513415 23 H 4.080237 3.663167 4.564693 3.306944 4.187370 24 H 5.312976 4.218876 5.275641 4.056989 4.313614 25 H 4.530447 2.953234 4.004164 2.505941 3.088023 26 H 5.494347 4.027428 4.935866 4.534108 3.652620 27 H 4.989503 2.821186 3.778958 3.220674 2.190134 28 H 4.523508 2.810448 3.156521 3.788985 2.197337 29 H 5.064226 4.018686 4.468634 4.959037 3.657554 16 17 18 19 20 16 H 0.000000 17 H 2.509687 0.000000 18 H 2.691793 1.762505 0.000000 19 O 4.354147 2.513477 3.222620 0.000000 20 H 4.784908 2.580756 3.199245 0.963196 0.000000 21 H 4.151808 2.956708 2.381694 2.053785 2.269061 22 C 4.735753 4.373844 4.628324 2.851560 3.754436 23 H 5.087778 4.377992 4.995236 2.569336 3.481016 24 H 5.482709 4.913076 4.905424 3.099200 3.851941 25 H 5.063250 5.164426 5.395344 3.896740 4.821035 26 H 4.190530 4.302873 3.365700 3.867192 4.366454 27 H 4.042864 4.878056 4.351059 4.571015 5.310274 28 H 2.501641 4.319081 3.641276 5.250388 5.827117 29 H 2.701738 3.640278 2.353892 4.656630 4.985787 21 22 23 24 25 21 H 0.000000 22 C 2.987831 0.000000 23 H 3.423998 1.090402 0.000000 24 H 2.851633 1.094234 1.759639 0.000000 25 H 3.935678 1.093245 1.773290 1.763909 0.000000 26 H 2.195157 2.977067 3.937857 2.824984 3.389938 27 H 3.515059 2.723137 3.760344 2.988410 2.553785 28 H 4.230988 4.437288 5.244772 4.950895 4.438466 29 H 3.228728 4.615869 5.389602 4.876910 4.986157 26 27 28 29 26 H 0.000000 27 H 1.751629 0.000000 28 H 2.954632 2.361597 0.000000 29 H 2.397918 2.956350 1.753813 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376993 1.618869 0.286157 2 6 0 -0.708340 0.849350 1.464062 3 6 0 0.196736 -0.206166 0.767295 4 6 0 1.363576 0.631716 0.175608 5 6 0 0.705167 1.361979 -1.032421 6 6 0 -0.772723 0.925679 -0.953665 7 6 0 -0.666283 -0.561588 -0.503496 8 6 0 0.019426 -1.479500 -1.528740 9 1 0 1.021586 -1.160349 -1.799399 10 1 0 0.102422 -2.495064 -1.131998 11 1 0 -0.587825 -1.537193 -2.437459 12 6 0 -2.025089 -1.205967 -0.179303 13 1 0 -2.620769 -1.296372 -1.092397 14 1 0 -1.883942 -2.216783 0.212185 15 1 0 -2.619653 -0.652992 0.546019 16 1 0 -1.330799 1.095849 -1.876682 17 1 0 1.176683 1.030145 -1.958825 18 1 0 0.815485 2.447498 -0.975428 19 8 0 2.466894 -0.206451 -0.191412 20 1 0 3.188589 0.357784 -0.488972 21 1 0 1.717580 1.341503 0.931262 22 6 0 0.635048 -1.341960 1.675766 23 1 0 1.281768 -2.047389 1.153176 24 1 0 1.196593 -0.959259 2.533411 25 1 0 -0.230156 -1.884876 2.065444 26 1 0 -0.123666 1.503019 2.115509 27 1 0 -1.449694 0.358686 2.096630 28 1 0 -2.463733 1.526255 0.311792 29 1 0 -1.148774 2.686681 0.299440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3956229 1.1578666 1.0850399 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.3254913925 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 2.91D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262138/Gau-1490.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001322 0.000297 -0.001166 Ang= 0.20 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) = -467.260071861 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 -0.000063264 -0.000036344 -0.000017747 2 6 0.000120775 0.000007896 0.000026253 3 6 0.000012167 0.000042661 -0.000353552 4 6 -0.000068318 -0.000112119 0.000153421 5 6 0.000080049 0.000004154 0.000059922 6 6 0.000022046 -0.000013872 0.000039434 7 6 -0.000109047 -0.000036245 0.000099597 8 6 -0.000144975 -0.000112048 0.000184273 9 1 0.000067060 -0.000068213 -0.000075293 10 1 0.000014268 0.000080340 -0.000085003 11 1 0.000054419 0.000086836 0.000022803 12 6 0.000233616 0.000097458 0.000023617 13 1 -0.000084586 0.000047133 0.000072268 14 1 -0.000092676 -0.000024934 -0.000050747 15 1 0.000022435 -0.000094146 0.000001121 16 1 -0.000072796 0.000017452 0.000088364 17 1 -0.000095228 0.000068845 -0.000001714 18 1 0.000072600 -0.000029731 -0.000042990 19 8 0.000182425 -0.000033634 -0.000245454 20 1 -0.000096445 0.000023073 0.000217694 21 1 0.000008562 0.000036185 -0.000121459 22 6 -0.000008340 0.000105346 0.000107032 23 1 -0.000095552 -0.000047082 -0.000010680 24 1 0.000057912 -0.000077714 -0.000072933 25 1 0.000036424 0.000052524 0.000000469 26 1 -0.000044030 -0.000102285 -0.000006581 27 1 0.000030316 0.000057198 -0.000007887 28 1 -0.000036145 0.000131986 -0.000011373 29 1 -0.000003672 -0.000070719 0.000007148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353552 RMS 0.000091506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177647 RMS 0.000044704 Search for a local minimum. Step number 6 out of a maximum of 174 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= -8.29D-06 DEPred=-7.11D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 8.4853D-01 8.9721D-02 Trust test= 1.17D+00 RLast= 2.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00233 0.00357 0.00427 0.00690 Eigenvalues --- 0.00736 0.02173 0.02588 0.02918 0.03066 Eigenvalues --- 0.03568 0.03766 0.04270 0.04412 0.04634 Eigenvalues --- 0.04967 0.05011 0.05108 0.05119 0.05228 Eigenvalues --- 0.05411 0.05441 0.05557 0.05584 0.05622 Eigenvalues --- 0.05912 0.06061 0.06220 0.06712 0.06807 Eigenvalues --- 0.06914 0.07164 0.07820 0.08374 0.09072 Eigenvalues --- 0.09625 0.10518 0.11130 0.12111 0.14189 Eigenvalues --- 0.15102 0.15964 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16042 0.16216 0.16317 Eigenvalues --- 0.17492 0.22213 0.23473 0.25355 0.25676 Eigenvalues --- 0.25968 0.27689 0.28028 0.28172 0.28858 Eigenvalues --- 0.29098 0.30219 0.31829 0.32045 0.32048 Eigenvalues --- 0.32057 0.32114 0.32124 0.32173 0.32201 Eigenvalues --- 0.32214 0.32234 0.32249 0.32274 0.32367 Eigenvalues --- 0.32440 0.32682 0.33339 0.36852 0.43966 Eigenvalues --- 0.59282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.23184403D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76047 -0.35732 -0.20332 -0.35958 0.15976 Iteration 1 RMS(Cart)= 0.00302734 RMS(Int)= 0.00002181 Iteration 2 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94380 -0.00005 0.00114 -0.00119 -0.00005 2.94376 R2 2.91705 0.00003 -0.00132 0.00112 -0.00020 2.91685 R3 2.06165 -0.00009 0.00163 -0.00139 0.00024 2.06189 R4 2.06360 -0.00006 0.00105 -0.00097 0.00008 2.06367 R5 2.93897 -0.00007 -0.00053 0.00008 -0.00045 2.93852 R6 2.06449 -0.00007 0.00110 -0.00093 0.00017 2.06466 R7 2.06188 -0.00006 0.00123 -0.00117 0.00006 2.06194 R8 2.93587 -0.00009 -0.00102 0.00073 -0.00029 2.93558 R9 2.97956 -0.00018 -0.00086 0.00049 -0.00037 2.97920 R10 2.87056 0.00001 0.00146 -0.00140 0.00006 2.87062 R11 2.94344 -0.00006 0.00099 -0.00129 -0.00030 2.94314 R12 2.70867 0.00006 0.00072 0.00016 0.00088 2.70955 R13 2.07020 -0.00002 0.00152 -0.00118 0.00035 2.07055 R14 2.91577 0.00006 -0.00121 0.00113 -0.00008 2.91569 R15 2.06203 -0.00008 0.00087 -0.00100 -0.00013 2.06190 R16 2.06471 -0.00004 0.00138 -0.00109 0.00029 2.06500 R17 2.94333 0.00003 -0.00130 0.00096 -0.00034 2.94299 R18 2.06350 -0.00010 0.00252 -0.00218 0.00033 2.06383 R19 2.90544 -0.00001 -0.00039 0.00061 0.00022 2.90566 R20 2.90716 -0.00005 -0.00104 0.00070 -0.00033 2.90682 R21 2.05228 -0.00003 0.00132 -0.00115 0.00016 2.05244 R22 2.06635 -0.00010 0.00120 -0.00117 0.00003 2.06638 R23 2.06824 -0.00004 0.00100 -0.00086 0.00014 2.06837 R24 2.06728 -0.00011 0.00105 -0.00110 -0.00004 2.06724 R25 2.06572 -0.00006 0.00096 -0.00089 0.00008 2.06579 R26 2.05744 -0.00002 0.00117 -0.00100 0.00017 2.05761 R27 1.82018 -0.00005 -0.00120 0.00068 -0.00052 1.81966 R28 2.06056 -0.00010 0.00147 -0.00140 0.00007 2.06063 R29 2.06780 -0.00012 0.00143 -0.00137 0.00006 2.06787 R30 2.06593 -0.00006 0.00079 -0.00078 0.00001 2.06595 A1 1.79001 -0.00008 0.00070 -0.00092 -0.00022 1.78979 A2 1.94750 0.00003 0.00140 -0.00067 0.00073 1.94823 A3 1.96506 0.00003 0.00024 -0.00050 -0.00026 1.96480 A4 1.95055 0.00004 -0.00111 0.00178 0.00068 1.95123 A5 1.94665 0.00004 -0.00066 0.00061 -0.00005 1.94660 A6 1.86597 -0.00005 -0.00055 -0.00026 -0.00080 1.86517 A7 1.81965 0.00004 0.00028 -0.00037 -0.00009 1.81955 A8 1.96604 -0.00003 0.00072 -0.00028 0.00044 1.96649 A9 1.94859 0.00001 0.00017 -0.00030 -0.00013 1.94846 A10 1.94097 0.00002 -0.00046 0.00121 0.00075 1.94173 A11 1.92831 -0.00002 0.00034 -0.00059 -0.00025 1.92806 A12 1.86188 -0.00002 -0.00101 0.00032 -0.00069 1.86119 A13 1.81489 0.00003 0.00130 -0.00074 0.00055 1.81545 A14 1.76761 0.00002 -0.00140 0.00140 -0.00000 1.76760 A15 1.99045 -0.00002 0.00093 -0.00093 -0.00001 1.99044 A16 1.79847 0.00005 -0.00181 0.00181 -0.00000 1.79847 A17 1.99798 -0.00004 0.00028 -0.00050 -0.00022 1.99776 A18 2.06168 -0.00002 0.00049 -0.00070 -0.00021 2.06147 A19 1.80365 0.00002 0.00026 -0.00013 0.00013 1.80378 A20 1.93935 -0.00002 0.00028 0.00002 0.00030 1.93965 A21 1.90649 0.00001 -0.00040 0.00051 0.00012 1.90661 A22 1.98334 0.00000 0.00024 -0.00045 -0.00021 1.98313 A23 1.94744 -0.00004 0.00089 -0.00112 -0.00023 1.94721 A24 1.88258 0.00002 -0.00121 0.00113 -0.00008 1.88249 A25 1.80567 -0.00006 0.00079 -0.00121 -0.00043 1.80525 A26 1.91051 0.00001 0.00119 -0.00110 0.00009 1.91060 A27 1.96348 0.00005 0.00206 -0.00092 0.00114 1.96461 A28 1.95114 0.00005 -0.00150 0.00168 0.00020 1.95134 A29 1.95518 0.00000 -0.00182 0.00157 -0.00025 1.95493 A30 1.87842 -0.00005 -0.00064 -0.00007 -0.00069 1.87773 A31 1.86394 0.00004 -0.00023 0.00013 -0.00010 1.86385 A32 1.79611 0.00002 -0.00030 0.00108 0.00077 1.79688 A33 1.99201 -0.00004 -0.00021 -0.00051 -0.00072 1.99129 A34 1.79190 -0.00001 -0.00200 0.00188 -0.00012 1.79178 A35 1.98484 -0.00001 0.00072 -0.00068 0.00003 1.98487 A36 2.01312 0.00001 0.00170 -0.00147 0.00023 2.01335 A37 1.62593 -0.00003 0.00247 -0.00277 -0.00030 1.62563 A38 2.01298 0.00000 -0.00084 0.00020 -0.00064 2.01233 A39 1.99109 0.00003 0.00077 0.00018 0.00094 1.99203 A40 1.99087 0.00002 -0.00093 0.00108 0.00016 1.99103 A41 1.98287 0.00003 -0.00106 0.00146 0.00041 1.98328 A42 1.85916 -0.00005 -0.00027 -0.00020 -0.00047 1.85868 A43 1.98482 0.00009 0.00042 0.00012 0.00054 1.98536 A44 1.92452 0.00006 0.00025 0.00022 0.00048 1.92500 A45 1.91524 0.00006 0.00013 0.00022 0.00035 1.91559 A46 1.86850 -0.00006 0.00040 -0.00042 -0.00001 1.86848 A47 1.89712 -0.00012 -0.00169 0.00031 -0.00139 1.89573 A48 1.86963 -0.00003 0.00047 -0.00050 -0.00003 1.86961 A49 1.91736 -0.00001 0.00015 -0.00026 -0.00011 1.91725 A50 1.92703 0.00009 -0.00023 0.00098 0.00075 1.92778 A51 1.99324 0.00010 0.00062 0.00009 0.00071 1.99396 A52 1.86797 -0.00002 0.00074 -0.00066 0.00008 1.86805 A53 1.87619 -0.00007 -0.00100 -0.00003 -0.00104 1.87515 A54 1.87714 -0.00011 -0.00028 -0.00020 -0.00048 1.87666 A55 1.88946 0.00005 0.00097 -0.00064 0.00033 1.88979 A56 1.94791 0.00002 0.00014 -0.00011 0.00004 1.94794 A57 1.93405 0.00001 0.00154 -0.00091 0.00063 1.93468 A58 1.93492 0.00001 0.00014 0.00002 0.00016 1.93508 A59 1.87290 -0.00000 0.00016 0.00007 0.00023 1.87313 A60 1.89540 -0.00003 -0.00130 0.00068 -0.00062 1.89479 A61 1.87596 -0.00001 -0.00077 0.00029 -0.00048 1.87548 D1 -0.00703 0.00001 0.00244 -0.00039 0.00205 -0.00498 D2 2.09952 0.00004 0.00246 0.00069 0.00315 2.10266 D3 -2.08912 -0.00000 0.00178 0.00069 0.00247 -2.08665 D4 2.08339 0.00002 0.00222 0.00085 0.00307 2.08646 D5 -2.09325 0.00005 0.00224 0.00193 0.00417 -2.08908 D6 0.00130 0.00002 0.00156 0.00194 0.00349 0.00479 D7 -2.10144 -0.00001 0.00268 -0.00031 0.00237 -2.09906 D8 0.00510 0.00002 0.00269 0.00078 0.00347 0.00858 D9 2.09965 -0.00001 0.00202 0.00078 0.00280 2.10245 D10 -1.24882 -0.00002 -0.00084 -0.00094 -0.00177 -1.25059 D11 0.63108 -0.00001 -0.00322 0.00158 -0.00163 0.62944 D12 2.82539 -0.00001 -0.00144 0.00021 -0.00123 2.82416 D13 2.94607 -0.00002 -0.00236 -0.00048 -0.00283 2.94323 D14 -1.45722 -0.00001 -0.00474 0.00205 -0.00269 -1.45991 D15 0.73709 -0.00001 -0.00296 0.00067 -0.00229 0.73481 D16 0.85833 -0.00001 -0.00047 -0.00178 -0.00224 0.85609 D17 2.73823 0.00000 -0.00285 0.00075 -0.00210 2.73612 D18 -1.35064 0.00000 -0.00107 -0.00063 -0.00170 -1.35234 D19 1.25561 0.00002 -0.00272 0.00117 -0.00156 1.25406 D20 -0.60611 -0.00005 -0.00071 -0.00100 -0.00171 -0.60783 D21 -2.83970 -0.00003 -0.00087 -0.00057 -0.00144 -2.84114 D22 -0.86761 0.00002 -0.00351 0.00108 -0.00244 -0.87005 D23 -2.72934 -0.00005 -0.00150 -0.00109 -0.00259 -2.73193 D24 1.32026 -0.00003 -0.00166 -0.00067 -0.00232 1.31794 D25 -2.93177 0.00004 -0.00219 0.00029 -0.00189 -2.93367 D26 1.48968 -0.00003 -0.00017 -0.00188 -0.00205 1.48763 D27 -0.74390 -0.00000 -0.00033 -0.00145 -0.00178 -0.74568 D28 -1.27803 -0.00001 0.00106 -0.00167 -0.00060 -1.27863 D29 2.87185 -0.00002 0.00047 -0.00106 -0.00059 2.87126 D30 0.79695 -0.00005 0.00204 -0.00279 -0.00074 0.79621 D31 0.56052 0.00004 -0.00063 0.00019 -0.00043 0.56008 D32 -1.57279 0.00003 -0.00122 0.00079 -0.00042 -1.57321 D33 2.63550 0.00000 0.00036 -0.00093 -0.00058 2.63492 D34 2.82210 0.00002 -0.00122 0.00036 -0.00086 2.82124 D35 0.68879 0.00001 -0.00181 0.00096 -0.00084 0.68794 D36 -1.38611 -0.00002 -0.00024 -0.00077 -0.00100 -1.38711 D37 0.95059 0.00002 -0.00017 0.00063 0.00046 0.95105 D38 3.01981 0.00003 -0.00009 0.00036 0.00027 3.02008 D39 -1.10274 -0.00001 -0.00052 0.00040 -0.00012 -1.10286 D40 -0.92402 -0.00003 -0.00061 0.00048 -0.00012 -0.92415 D41 1.14520 -0.00002 -0.00053 0.00021 -0.00032 1.14488 D42 -2.97735 -0.00006 -0.00096 0.00025 -0.00071 -2.97806 D43 3.13725 -0.00000 0.00022 0.00010 0.00032 3.13757 D44 -1.07671 0.00001 0.00029 -0.00017 0.00013 -1.07658 D45 1.08393 -0.00003 -0.00014 -0.00013 -0.00026 1.08366 D46 -3.12283 -0.00002 0.00194 -0.00062 0.00132 -3.12150 D47 -1.03659 0.00000 0.00328 -0.00122 0.00206 -1.03453 D48 1.04498 0.00000 0.00341 -0.00143 0.00198 1.04696 D49 -1.03550 -0.00003 0.00460 -0.00272 0.00189 -1.03361 D50 1.05074 -0.00001 0.00594 -0.00332 0.00262 1.05336 D51 3.13231 -0.00001 0.00607 -0.00353 0.00254 3.13485 D52 1.08746 -0.00001 0.00271 -0.00120 0.00150 1.08896 D53 -3.10949 0.00000 0.00404 -0.00180 0.00224 -3.10726 D54 -1.02792 0.00001 0.00417 -0.00201 0.00215 -1.02577 D55 0.05179 0.00001 0.00014 0.00073 0.00088 0.05267 D56 -2.03044 -0.00002 0.00088 -0.00005 0.00083 -2.02960 D57 2.16529 0.00001 -0.00046 0.00137 0.00091 2.16620 D58 2.15540 0.00001 0.00079 0.00043 0.00122 2.15662 D59 0.07317 -0.00002 0.00152 -0.00035 0.00117 0.07434 D60 -2.01429 -0.00000 0.00018 0.00107 0.00125 -2.01304 D61 -1.99462 0.00001 0.00005 0.00073 0.00077 -1.99384 D62 2.20634 -0.00002 0.00078 -0.00006 0.00073 2.20707 D63 0.11888 0.00000 -0.00056 0.00137 0.00081 0.11968 D64 -3.06760 0.00013 0.01214 0.00757 0.01971 -3.04790 D65 1.19025 0.00012 0.01146 0.00801 0.01947 1.20973 D66 -0.97840 0.00015 0.01106 0.00892 0.01998 -0.95842 D67 1.22661 0.00002 -0.00074 0.00045 -0.00029 1.22632 D68 -0.65626 -0.00000 0.00044 -0.00151 -0.00106 -0.65733 D69 -2.84333 -0.00000 -0.00069 -0.00059 -0.00128 -2.84461 D70 -3.00252 0.00003 0.00040 -0.00074 -0.00034 -3.00285 D71 1.39779 0.00000 0.00158 -0.00270 -0.00111 1.39669 D72 -0.78927 0.00000 0.00045 -0.00178 -0.00133 -0.79060 D73 -0.89248 -0.00000 -0.00274 0.00148 -0.00126 -0.89374 D74 -2.77535 -0.00003 -0.00156 -0.00048 -0.00203 -2.77739 D75 1.32077 -0.00003 -0.00269 0.00044 -0.00225 1.31851 D76 -0.97443 -0.00003 0.00151 -0.00083 0.00068 -0.97375 D77 -3.06193 -0.00002 0.00141 0.00011 0.00152 -3.06041 D78 1.08578 0.00000 0.00335 -0.00166 0.00170 1.08748 D79 0.95969 0.00001 0.00051 0.00028 0.00079 0.96047 D80 -1.12781 0.00002 0.00041 0.00122 0.00163 -1.12618 D81 3.01989 0.00005 0.00236 -0.00054 0.00181 3.02170 D82 3.12816 0.00000 0.00097 -0.00009 0.00088 3.12904 D83 1.04066 0.00001 0.00087 0.00085 0.00172 1.04238 D84 -1.09482 0.00003 0.00282 -0.00091 0.00190 -1.09291 D85 -0.85561 -0.00002 0.00292 0.00108 0.00400 -0.85161 D86 1.24317 0.00001 0.00392 0.00078 0.00470 1.24787 D87 -2.98458 0.00003 0.00473 0.00043 0.00516 -2.97941 D88 0.99715 -0.00004 0.00495 -0.00162 0.00334 1.00049 D89 3.09593 -0.00002 0.00595 -0.00192 0.00404 3.09996 D90 -1.13182 0.00001 0.00677 -0.00226 0.00450 -1.12732 D91 -3.08414 -0.00002 0.00274 0.00087 0.00361 -3.08053 D92 -0.98536 -0.00000 0.00374 0.00057 0.00431 -0.98105 D93 1.07008 0.00003 0.00456 0.00022 0.00478 1.07485 D94 3.00591 -0.00002 0.00820 -0.00297 0.00522 3.01113 D95 -1.22108 0.00001 0.00906 -0.00334 0.00571 -1.21537 D96 0.89664 0.00001 0.00896 -0.00280 0.00616 0.90280 D97 1.17083 -0.00001 0.00531 -0.00050 0.00482 1.17564 D98 -3.05616 0.00001 0.00618 -0.00087 0.00530 -3.05086 D99 -0.93844 0.00002 0.00608 -0.00032 0.00575 -0.93269 D100 -1.03588 -0.00003 0.00743 -0.00275 0.00469 -1.03119 D101 1.02032 -0.00001 0.00829 -0.00312 0.00518 1.02550 D102 3.13804 -0.00000 0.00820 -0.00257 0.00562 -3.13952 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.023487 0.001800 NO RMS Displacement 0.003027 0.001200 NO Predicted change in Energy=-5.937447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006377 -0.024341 -0.022154 2 6 0 0.009126 0.004909 1.535263 3 6 0 1.519909 -0.004422 1.903326 4 6 0 2.011946 1.415381 1.509326 5 6 0 2.044570 1.365624 -0.046980 6 6 0 1.496852 -0.039655 -0.372228 7 6 0 2.110095 -0.915534 0.760093 8 6 0 3.644373 -1.008420 0.720083 9 1 0 4.142395 -0.044396 0.767580 10 1 0 4.010602 -1.600505 1.563297 11 1 0 3.960300 -1.520252 -0.194373 12 6 0 1.585235 -2.361377 0.774082 13 1 0 1.932210 -2.891162 -0.117901 14 1 0 1.976907 -2.901601 1.639976 15 1 0 0.499760 -2.442777 0.800363 16 1 0 1.714274 -0.371333 -1.389809 17 1 0 3.071679 1.490430 -0.393375 18 1 0 1.443599 2.155354 -0.504440 19 8 0 3.285306 1.704131 2.101818 20 1 0 3.510802 2.618759 1.902256 21 1 0 1.295285 2.159872 1.873553 22 6 0 1.803379 -0.390909 3.344796 23 1 0 2.871050 -0.365110 3.564941 24 1 0 1.311212 0.299053 4.037001 25 1 0 1.427811 -1.394828 3.559958 26 1 0 -0.492884 0.884593 1.944960 27 1 0 -0.492253 -0.866627 1.959066 28 1 0 -0.520004 -0.908609 -0.402639 29 1 0 -0.509369 0.844069 -0.452777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557769 0.000000 3 C 2.457115 1.554998 0.000000 4 C 2.914079 2.449773 1.553440 0.000000 5 C 2.477701 2.915145 2.440489 1.557443 0.000000 6 C 1.543530 2.419471 2.275943 2.433659 1.542916 7 C 2.426024 2.421193 1.576523 2.450336 2.420608 8 C 3.853220 3.860877 2.630860 3.026968 2.963755 9 H 4.223316 4.204245 2.858138 2.686997 2.655661 10 H 4.597180 4.311606 2.977692 3.618440 3.905918 11 H 4.242869 4.574880 3.557188 3.913645 3.466991 12 C 2.937509 2.943268 2.614325 3.871249 3.843913 13 H 3.462073 3.849471 3.548044 4.604404 4.258859 14 H 3.869718 3.511541 2.944800 4.319100 4.589075 15 H 2.604140 2.602301 2.864054 4.204131 4.196230 16 H 2.225202 3.406631 3.319208 3.418471 2.220204 17 H 3.450618 3.912243 3.149192 2.179206 1.091109 18 H 2.661973 3.292797 3.235396 2.219421 1.092752 19 O 4.281828 3.733858 2.464788 1.433831 2.504266 20 H 4.802070 4.385046 3.293135 1.961908 2.742208 21 H 3.171563 2.532293 2.176123 1.095687 2.209232 22 C 3.840044 2.578841 1.519067 2.583628 3.827235 23 H 4.611178 3.528047 2.171784 2.851975 4.089558 24 H 4.279879 2.835602 2.165230 2.850677 4.284191 25 H 4.094711 2.841007 2.164750 3.527546 4.583720 26 H 2.220897 1.092570 2.200776 2.597245 3.261577 27 H 2.206978 1.091130 2.189817 3.417724 3.929712 28 H 1.091106 2.206799 3.208780 3.932850 3.446109 29 H 1.092050 2.219309 3.223216 3.245500 2.638047 6 7 8 9 10 6 C 0.000000 7 C 1.557364 0.000000 8 C 2.596824 1.537607 0.000000 9 H 2.880639 2.211149 1.086106 0.000000 10 H 3.535738 2.173993 1.093480 1.752715 0.000000 11 H 2.879648 2.167936 1.094537 1.771063 1.760220 12 C 2.590797 1.538225 2.464439 3.450727 2.661615 13 H 2.895740 2.169245 2.679260 3.711209 2.968490 14 H 3.531310 2.176326 2.685289 3.689720 2.415501 15 H 2.853797 2.219746 3.457226 4.361433 3.690190 16 H 1.092133 2.252756 2.929643 3.264505 3.937616 17 H 2.195834 2.836158 2.794999 2.202258 3.776774 18 H 2.199631 3.387272 4.043801 3.706809 4.997150 19 O 3.515716 3.169225 3.065298 2.360537 3.425883 20 H 4.036884 3.969602 3.817304 2.962903 4.262263 21 H 3.149933 3.370731 4.109353 3.766697 4.648616 22 C 3.746146 2.655183 3.264920 3.497586 3.083617 23 H 4.182779 2.957903 3.017465 3.089402 2.613687 24 H 4.426114 3.584907 4.260877 4.338510 4.124832 25 H 4.159729 2.921383 3.623168 4.121894 3.271050 26 H 3.191025 3.379329 4.711763 4.871864 5.157786 27 H 3.174170 2.865684 4.320516 4.855478 4.579401 28 H 2.196296 2.875659 4.314221 4.884081 4.986984 29 H 2.193714 3.380658 4.696902 4.890558 5.520021 11 12 13 14 15 11 H 0.000000 12 C 2.699321 0.000000 13 H 2.449161 1.093937 0.000000 14 H 3.034273 1.093171 1.758477 0.000000 15 H 3.716973 1.088839 1.759594 1.759952 0.000000 16 H 2.791723 2.942677 2.831039 3.956113 3.250042 17 H 3.145386 4.290558 4.535705 4.962155 4.848701 18 H 4.465423 4.696332 5.084827 5.518670 4.871976 19 O 4.015564 4.602334 5.279653 4.810194 5.162354 20 H 4.661471 5.457320 6.077188 5.735503 5.991635 21 H 4.992187 4.662038 5.466672 5.112501 4.792596 22 C 4.295747 3.246368 4.272954 3.039753 3.519052 23 H 4.080841 3.664328 4.563517 3.307381 4.193163 24 H 5.313385 4.218960 5.275066 4.053771 4.318787 25 H 4.530368 2.952982 4.002509 2.501639 3.094324 26 H 5.494622 4.028132 4.938906 4.530799 3.656068 27 H 4.988963 2.820359 3.780285 3.215539 2.193384 28 H 4.526655 2.815535 3.166219 3.791946 2.200183 29 H 5.063075 4.020874 4.474975 4.958954 3.659516 16 17 18 19 20 16 H 0.000000 17 H 2.510298 0.000000 18 H 2.690965 1.762130 0.000000 19 O 4.355130 2.513422 3.223052 0.000000 20 H 4.796443 2.595357 3.206284 0.962922 0.000000 21 H 4.151154 2.956804 2.382617 2.054261 2.262723 22 C 4.735484 4.372864 4.629202 2.851367 3.748908 23 H 5.087998 4.376248 4.995019 2.567897 3.475238 24 H 5.482896 4.913945 4.907959 3.101004 3.844004 25 H 5.062588 5.162931 5.396607 3.896153 4.816193 26 H 4.191608 4.305921 3.371106 3.869233 4.363331 27 H 4.040921 4.877633 4.353016 4.571556 5.308068 28 H 2.501033 4.319220 3.640600 5.251581 5.831146 29 H 2.701818 3.639398 2.352918 4.654591 4.985728 21 22 23 24 25 21 H 0.000000 22 C 2.988176 0.000000 23 H 3.423355 1.090436 0.000000 24 H 2.853666 1.094268 1.759843 0.000000 25 H 3.936676 1.093252 1.772931 1.763633 0.000000 26 H 2.197495 2.976452 3.937277 2.823873 3.390140 27 H 3.516006 2.723322 3.760607 2.988162 2.555093 28 H 4.229882 4.439526 5.247507 4.951990 4.442136 29 H 3.224892 4.614708 5.388080 4.875415 4.986719 26 27 28 29 26 H 0.000000 27 H 1.751276 0.000000 28 H 2.954239 2.362241 0.000000 29 H 2.398136 2.956984 1.753427 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375953 1.620146 0.286004 2 6 0 -0.707846 0.850216 1.463920 3 6 0 0.196923 -0.205221 0.767166 4 6 0 1.363156 0.631954 0.173688 5 6 0 0.704154 1.360460 -1.034874 6 6 0 -0.773748 0.924832 -0.953502 7 6 0 -0.667041 -0.561938 -0.502379 8 6 0 0.018838 -1.480676 -1.526940 9 1 0 1.022336 -1.163891 -1.795761 10 1 0 0.098495 -2.497006 -1.131434 11 1 0 -0.585904 -1.535778 -2.437579 12 6 0 -2.025299 -1.206890 -0.177865 13 1 0 -2.618847 -1.302679 -1.091770 14 1 0 -1.884092 -2.215487 0.219396 15 1 0 -2.623260 -0.651375 0.542841 16 1 0 -1.333354 1.094716 -1.875854 17 1 0 1.174578 1.026867 -1.961123 18 1 0 0.814593 2.446278 -0.980927 19 8 0 2.466962 -0.206469 -0.193096 20 1 0 3.194388 0.358037 -0.474882 21 1 0 1.717543 1.343104 0.928145 22 6 0 0.636346 -1.340355 1.675979 23 1 0 1.284010 -2.045190 1.153686 24 1 0 1.196723 -0.957407 2.534322 25 1 0 -0.228196 -1.884703 2.065146 26 1 0 -0.123883 1.503440 2.116601 27 1 0 -1.449612 0.359333 2.095888 28 1 0 -2.463076 1.530841 0.312452 29 1 0 -1.145324 2.687492 0.298434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3956242 1.1578811 1.0848752 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.3141103486 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 2.90D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262138/Gau-1490.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000414 -0.000185 -0.000006 Ang= 0.05 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) = -467.260079042 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 -0.000185451 -0.000068896 0.000015561 2 6 -0.000046463 -0.000028952 0.000067982 3 6 0.000011692 -0.000048986 -0.000110431 4 6 -0.000015416 0.000226789 0.000246726 5 6 0.000057684 0.000030582 -0.000122593 6 6 0.000089972 -0.000015487 -0.000335414 7 6 0.000034780 -0.000050157 0.000125014 8 6 0.000020581 -0.000029830 0.000029857 9 1 -0.000019395 -0.000061484 -0.000011802 10 1 -0.000038519 0.000083630 -0.000084597 11 1 -0.000016085 0.000024556 0.000065704 12 6 0.000014421 -0.000022542 -0.000000948 13 1 -0.000028804 0.000050180 0.000071225 14 1 -0.000044165 0.000022482 -0.000076613 15 1 0.000012717 0.000015614 0.000030910 16 1 -0.000029398 0.000049177 0.000192451 17 1 -0.000053449 0.000036762 0.000040433 18 1 0.000076540 -0.000072248 0.000093373 19 8 -0.000061535 -0.000282342 -0.000220750 20 1 -0.000049379 0.000216696 0.000100543 21 1 0.000102959 -0.000084852 -0.000124674 22 6 0.000021487 0.000005870 0.000177249 23 1 -0.000124272 -0.000003886 -0.000021860 24 1 0.000085282 -0.000040778 -0.000125381 25 1 -0.000003040 0.000048786 -0.000036063 26 1 0.000038229 -0.000086620 -0.000055373 27 1 0.000061081 0.000029874 -0.000023689 28 1 0.000045172 0.000119593 0.000084721 29 1 0.000042772 -0.000063530 0.000008440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335414 RMS 0.000095521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200301 RMS 0.000045225 Search for a local minimum. Step number 7 out of a maximum of 174 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= -7.18D-06 DEPred=-5.94D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 8.4853D-01 1.2953D-01 Trust test= 1.21D+00 RLast= 4.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00231 0.00355 0.00423 0.00476 Eigenvalues --- 0.00696 0.02178 0.02587 0.02917 0.03100 Eigenvalues --- 0.03570 0.03769 0.04265 0.04423 0.04627 Eigenvalues --- 0.04976 0.05093 0.05119 0.05157 0.05261 Eigenvalues --- 0.05415 0.05471 0.05552 0.05586 0.05620 Eigenvalues --- 0.05915 0.06131 0.06221 0.06716 0.06810 Eigenvalues --- 0.06964 0.07256 0.07856 0.08375 0.09064 Eigenvalues --- 0.09676 0.10633 0.11134 0.12386 0.14405 Eigenvalues --- 0.15292 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16020 0.16128 0.16263 0.16496 Eigenvalues --- 0.17538 0.22387 0.23491 0.25433 0.25670 Eigenvalues --- 0.26038 0.27726 0.28030 0.28252 0.28851 Eigenvalues --- 0.29093 0.30334 0.31895 0.32036 0.32053 Eigenvalues --- 0.32068 0.32087 0.32125 0.32169 0.32200 Eigenvalues --- 0.32213 0.32230 0.32245 0.32268 0.32312 Eigenvalues --- 0.32412 0.32751 0.33341 0.35577 0.46932 Eigenvalues --- 0.60465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-8.59023193D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11647 -0.75726 -0.38115 -0.07518 0.09680 RFO-DIIS coefs: 0.00033 Iteration 1 RMS(Cart)= 0.00331427 RMS(Int)= 0.00004186 Iteration 2 RMS(Cart)= 0.00004244 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94376 -0.00005 -0.00016 0.00017 0.00001 2.94377 R2 2.91685 0.00009 -0.00018 0.00026 0.00008 2.91693 R3 2.06189 -0.00015 0.00044 -0.00056 -0.00012 2.06177 R4 2.06367 -0.00007 0.00010 -0.00021 -0.00012 2.06356 R5 2.93852 -0.00005 -0.00080 0.00032 -0.00049 2.93803 R6 2.06466 -0.00011 0.00030 -0.00040 -0.00010 2.06456 R7 2.06194 -0.00006 -0.00000 -0.00010 -0.00010 2.06184 R8 2.93558 0.00003 -0.00067 0.00058 -0.00010 2.93548 R9 2.97920 -0.00010 -0.00079 0.00065 -0.00015 2.97905 R10 2.87062 -0.00001 0.00028 -0.00037 -0.00009 2.87053 R11 2.94314 0.00001 -0.00041 0.00012 -0.00029 2.94285 R12 2.70955 -0.00016 0.00095 -0.00024 0.00071 2.71026 R13 2.07055 -0.00017 0.00063 -0.00089 -0.00026 2.07029 R14 2.91569 0.00006 0.00014 -0.00010 0.00004 2.91573 R15 2.06190 -0.00006 -0.00021 -0.00005 -0.00027 2.06163 R16 2.06500 -0.00013 0.00048 -0.00059 -0.00011 2.06489 R17 2.94299 0.00004 -0.00044 0.00019 -0.00024 2.94275 R18 2.06383 -0.00020 0.00046 -0.00062 -0.00017 2.06367 R19 2.90566 -0.00005 0.00030 -0.00025 0.00005 2.90571 R20 2.90682 -0.00005 -0.00046 0.00001 -0.00045 2.90637 R21 2.05244 -0.00006 0.00021 -0.00019 0.00001 2.05246 R22 2.06638 -0.00012 -0.00001 -0.00021 -0.00022 2.06616 R23 2.06837 -0.00007 0.00022 -0.00028 -0.00006 2.06832 R24 2.06724 -0.00009 -0.00010 -0.00008 -0.00018 2.06706 R25 2.06579 -0.00009 0.00012 -0.00027 -0.00015 2.06564 R26 2.05761 -0.00001 0.00028 -0.00020 0.00009 2.05770 R27 1.81966 0.00017 -0.00078 0.00063 -0.00015 1.81951 R28 2.06063 -0.00013 0.00008 -0.00031 -0.00023 2.06040 R29 2.06787 -0.00014 0.00002 -0.00022 -0.00021 2.06766 R30 2.06595 -0.00005 0.00001 -0.00010 -0.00008 2.06586 A1 1.78979 -0.00001 -0.00040 0.00040 -0.00000 1.78978 A2 1.94823 -0.00002 0.00129 -0.00109 0.00020 1.94844 A3 1.96480 0.00002 -0.00050 0.00036 -0.00014 1.96467 A4 1.95123 0.00002 0.00120 -0.00042 0.00078 1.95200 A5 1.94660 -0.00000 -0.00025 -0.00010 -0.00035 1.94626 A6 1.86517 -0.00000 -0.00124 0.00078 -0.00045 1.86472 A7 1.81955 0.00003 -0.00023 0.00020 -0.00003 1.81952 A8 1.96649 -0.00003 0.00085 -0.00043 0.00042 1.96690 A9 1.94846 0.00000 -0.00024 -0.00001 -0.00024 1.94822 A10 1.94173 0.00000 0.00146 -0.00072 0.00074 1.94247 A11 1.92806 -0.00003 -0.00057 -0.00008 -0.00065 1.92741 A12 1.86119 0.00001 -0.00122 0.00098 -0.00024 1.86096 A13 1.81545 0.00003 0.00047 0.00009 0.00056 1.81601 A14 1.76760 -0.00000 0.00054 -0.00077 -0.00023 1.76738 A15 1.99044 -0.00003 -0.00029 0.00015 -0.00014 1.99030 A16 1.79847 0.00001 0.00027 -0.00037 -0.00010 1.79837 A17 1.99776 -0.00001 -0.00054 0.00051 -0.00003 1.99772 A18 2.06147 0.00001 -0.00023 0.00022 -0.00001 2.06146 A19 1.80378 0.00001 0.00005 0.00012 0.00017 1.80395 A20 1.93965 0.00000 0.00036 0.00000 0.00036 1.94001 A21 1.90661 0.00000 0.00015 -0.00011 0.00004 1.90665 A22 1.98313 -0.00002 0.00010 -0.00075 -0.00065 1.98248 A23 1.94721 -0.00001 -0.00079 0.00078 -0.00001 1.94720 A24 1.88249 0.00002 0.00014 -0.00002 0.00012 1.88261 A25 1.80525 -0.00002 -0.00062 0.00048 -0.00014 1.80511 A26 1.91060 -0.00001 0.00038 -0.00089 -0.00051 1.91009 A27 1.96461 -0.00002 0.00171 -0.00118 0.00053 1.96515 A28 1.95134 0.00004 0.00040 -0.00007 0.00033 1.95167 A29 1.95493 0.00002 -0.00036 0.00047 0.00011 1.95503 A30 1.87773 -0.00001 -0.00138 0.00108 -0.00031 1.87742 A31 1.86385 0.00003 -0.00006 0.00026 0.00021 1.86405 A32 1.79688 -0.00006 0.00049 -0.00074 -0.00024 1.79664 A33 1.99129 0.00001 -0.00123 0.00098 -0.00026 1.99104 A34 1.79178 -0.00001 0.00043 -0.00038 0.00004 1.79182 A35 1.98487 0.00000 0.00021 -0.00008 0.00013 1.98500 A36 2.01335 0.00002 0.00032 -0.00018 0.00013 2.01348 A37 1.62563 0.00002 -0.00064 0.00068 0.00005 1.62567 A38 2.01233 0.00000 -0.00057 -0.00013 -0.00070 2.01164 A39 1.99203 -0.00004 0.00176 -0.00134 0.00041 1.99244 A40 1.99103 -0.00002 0.00050 -0.00038 0.00013 1.99116 A41 1.98328 -0.00001 0.00024 -0.00047 -0.00023 1.98305 A42 1.85868 0.00004 -0.00109 0.00138 0.00029 1.85897 A43 1.98536 0.00001 0.00120 -0.00102 0.00017 1.98553 A44 1.92500 -0.00000 0.00092 -0.00087 0.00005 1.92504 A45 1.91559 0.00001 0.00059 -0.00025 0.00034 1.91593 A46 1.86848 -0.00001 -0.00029 0.00039 0.00010 1.86858 A47 1.89573 -0.00001 -0.00252 0.00187 -0.00065 1.89508 A48 1.86961 -0.00000 -0.00002 -0.00001 -0.00003 1.86958 A49 1.91725 -0.00001 -0.00010 -0.00005 -0.00015 1.91710 A50 1.92778 0.00004 0.00128 -0.00066 0.00063 1.92841 A51 1.99396 -0.00003 0.00121 -0.00105 0.00016 1.99411 A52 1.86805 -0.00001 0.00017 -0.00013 0.00004 1.86809 A53 1.87515 0.00002 -0.00176 0.00122 -0.00054 1.87460 A54 1.87666 -0.00001 -0.00094 0.00077 -0.00016 1.87650 A55 1.88979 -0.00002 0.00069 -0.00074 -0.00005 1.88975 A56 1.94794 0.00002 0.00016 -0.00011 0.00005 1.94799 A57 1.93468 -0.00006 0.00087 -0.00069 0.00018 1.93486 A58 1.93508 -0.00003 0.00020 -0.00016 0.00004 1.93512 A59 1.87313 0.00001 0.00033 -0.00023 0.00010 1.87324 A60 1.89479 0.00002 -0.00105 0.00088 -0.00016 1.89462 A61 1.87548 0.00005 -0.00056 0.00033 -0.00022 1.87526 D1 -0.00498 -0.00000 0.00037 0.00014 0.00051 -0.00447 D2 2.10266 0.00000 0.00246 -0.00084 0.00162 2.10428 D3 -2.08665 0.00001 0.00131 0.00012 0.00143 -2.08522 D4 2.08646 0.00000 0.00218 -0.00066 0.00152 2.08799 D5 -2.08908 0.00001 0.00427 -0.00164 0.00263 -2.08645 D6 0.00479 0.00002 0.00312 -0.00068 0.00245 0.00724 D7 -2.09906 -0.00000 0.00116 -0.00017 0.00099 -2.09807 D8 0.00858 0.00001 0.00325 -0.00115 0.00210 0.01067 D9 2.10245 0.00001 0.00210 -0.00019 0.00191 2.10436 D10 -1.25059 0.00001 -0.00074 0.00045 -0.00029 -1.25088 D11 0.62944 -0.00001 -0.00010 -0.00017 -0.00027 0.62917 D12 2.82416 -0.00002 -0.00009 -0.00034 -0.00043 2.82373 D13 2.94323 0.00003 -0.00261 0.00171 -0.00091 2.94233 D14 -1.45991 0.00001 -0.00197 0.00109 -0.00089 -1.46080 D15 0.73481 -0.00000 -0.00197 0.00092 -0.00105 0.73376 D16 0.85609 0.00003 -0.00169 0.00106 -0.00062 0.85546 D17 2.73612 0.00000 -0.00104 0.00044 -0.00060 2.73552 D18 -1.35234 -0.00001 -0.00104 0.00028 -0.00076 -1.35311 D19 1.25406 -0.00000 -0.00001 -0.00059 -0.00059 1.25346 D20 -0.60783 -0.00002 -0.00060 0.00003 -0.00057 -0.60840 D21 -2.84114 -0.00001 -0.00053 0.00022 -0.00031 -2.84146 D22 -0.87005 0.00001 -0.00167 0.00020 -0.00148 -0.87152 D23 -2.73193 -0.00001 -0.00227 0.00081 -0.00146 -2.73339 D24 1.31794 -0.00000 -0.00220 0.00100 -0.00120 1.31674 D25 -2.93367 0.00001 -0.00071 -0.00052 -0.00123 -2.93490 D26 1.48763 -0.00001 -0.00130 0.00009 -0.00121 1.48642 D27 -0.74568 -0.00001 -0.00124 0.00028 -0.00095 -0.74664 D28 -1.27863 -0.00001 -0.00008 0.00012 0.00005 -1.27858 D29 2.87126 0.00000 -0.00041 0.00094 0.00053 2.87180 D30 0.79621 -0.00002 -0.00089 0.00103 0.00014 0.79635 D31 0.56008 -0.00000 0.00074 -0.00079 -0.00005 0.56003 D32 -1.57321 0.00001 0.00040 0.00003 0.00043 -1.57278 D33 2.63492 -0.00001 -0.00008 0.00012 0.00004 2.63496 D34 2.82124 0.00002 0.00029 -0.00045 -0.00016 2.82108 D35 0.68794 0.00003 -0.00005 0.00037 0.00032 0.68826 D36 -1.38711 0.00001 -0.00053 0.00046 -0.00007 -1.38718 D37 0.95105 0.00003 0.00028 0.00028 0.00057 0.95162 D38 3.02008 0.00002 0.00032 0.00020 0.00052 3.02059 D39 -1.10286 0.00005 -0.00017 0.00085 0.00068 -1.10218 D40 -0.92415 0.00000 -0.00046 0.00052 0.00007 -0.92408 D41 1.14488 -0.00001 -0.00042 0.00044 0.00002 1.14489 D42 -2.97806 0.00002 -0.00091 0.00109 0.00018 -2.97788 D43 3.13757 -0.00000 0.00020 0.00000 0.00020 3.13777 D44 -1.07658 -0.00002 0.00023 -0.00008 0.00015 -1.07644 D45 1.08366 0.00001 -0.00026 0.00057 0.00031 1.08397 D46 -3.12150 -0.00001 0.00043 -0.00051 -0.00008 -3.12158 D47 -1.03453 -0.00003 0.00153 -0.00133 0.00021 -1.03433 D48 1.04696 -0.00002 0.00153 -0.00145 0.00007 1.04703 D49 -1.03361 -0.00001 0.00042 0.00013 0.00054 -1.03307 D50 1.05336 -0.00002 0.00152 -0.00069 0.00083 1.05419 D51 3.13485 -0.00002 0.00151 -0.00082 0.00069 3.13554 D52 1.08896 0.00001 0.00011 0.00025 0.00036 1.08933 D53 -3.10726 -0.00000 0.00121 -0.00056 0.00065 -3.10661 D54 -1.02577 -0.00000 0.00120 -0.00069 0.00051 -1.02525 D55 0.05267 0.00001 -0.00044 0.00045 0.00001 0.05268 D56 -2.02960 -0.00002 -0.00075 0.00069 -0.00006 -2.02966 D57 2.16620 0.00001 -0.00036 0.00069 0.00033 2.16653 D58 2.15662 0.00001 0.00008 0.00013 0.00021 2.15683 D59 0.07434 -0.00002 -0.00023 0.00037 0.00014 0.07449 D60 -2.01304 0.00001 0.00016 0.00038 0.00053 -2.01251 D61 -1.99384 0.00001 -0.00028 0.00014 -0.00013 -1.99397 D62 2.20707 -0.00002 -0.00058 0.00038 -0.00020 2.20687 D63 0.11968 0.00001 -0.00020 0.00039 0.00019 0.11988 D64 -3.04790 0.00009 0.02348 0.00369 0.02718 -3.02072 D65 1.20973 0.00009 0.02311 0.00402 0.02713 1.23686 D66 -0.95842 0.00011 0.02396 0.00355 0.02751 -0.93091 D67 1.22632 -0.00004 0.00071 -0.00089 -0.00018 1.22614 D68 -0.65733 0.00002 0.00003 -0.00003 -0.00000 -0.65733 D69 -2.84461 -0.00000 -0.00079 0.00052 -0.00027 -2.84488 D70 -3.00285 -0.00004 0.00099 -0.00170 -0.00071 -3.00356 D71 1.39669 0.00001 0.00031 -0.00083 -0.00052 1.39616 D72 -0.79060 -0.00001 -0.00051 -0.00028 -0.00079 -0.79139 D73 -0.89374 -0.00001 -0.00077 -0.00003 -0.00079 -0.89453 D74 -2.77739 0.00005 -0.00145 0.00084 -0.00061 -2.77800 D75 1.31851 0.00003 -0.00227 0.00139 -0.00088 1.31763 D76 -0.97375 -0.00001 0.00002 -0.00015 -0.00013 -0.97388 D77 -3.06041 -0.00001 0.00085 -0.00025 0.00060 -3.05980 D78 1.08748 -0.00004 0.00174 -0.00144 0.00030 1.08778 D79 0.96047 0.00000 0.00026 -0.00023 0.00003 0.96050 D80 -1.12618 -0.00000 0.00109 -0.00033 0.00076 -1.12542 D81 3.02170 -0.00003 0.00198 -0.00153 0.00045 3.02216 D82 3.12904 0.00001 0.00102 -0.00072 0.00030 3.12934 D83 1.04238 0.00001 0.00185 -0.00083 0.00103 1.04341 D84 -1.09291 -0.00003 0.00274 -0.00202 0.00072 -1.09219 D85 -0.85161 -0.00001 0.00329 0.00005 0.00335 -0.84826 D86 1.24787 -0.00002 0.00441 -0.00078 0.00363 1.25150 D87 -2.97941 -0.00002 0.00529 -0.00146 0.00383 -2.97559 D88 1.00049 -0.00000 0.00246 0.00060 0.00306 1.00355 D89 3.09996 -0.00001 0.00358 -0.00023 0.00334 3.10331 D90 -1.12732 -0.00001 0.00446 -0.00092 0.00354 -1.12378 D91 -3.08053 0.00000 0.00228 0.00080 0.00308 -3.07745 D92 -0.98105 -0.00000 0.00339 -0.00004 0.00336 -0.97769 D93 1.07485 -0.00000 0.00428 -0.00072 0.00356 1.07841 D94 3.01113 -0.00001 0.00675 -0.00213 0.00462 3.01575 D95 -1.21537 -0.00001 0.00767 -0.00271 0.00496 -1.21041 D96 0.90280 -0.00001 0.00827 -0.00294 0.00533 0.90813 D97 1.17564 -0.00001 0.00639 -0.00193 0.00446 1.18010 D98 -3.05086 -0.00000 0.00731 -0.00251 0.00480 -3.04606 D99 -0.93269 -0.00001 0.00791 -0.00274 0.00517 -0.92752 D100 -1.03119 -0.00001 0.00640 -0.00217 0.00423 -1.02696 D101 1.02550 0.00000 0.00732 -0.00275 0.00457 1.03007 D102 -3.13952 -0.00001 0.00792 -0.00298 0.00494 -3.13458 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.031482 0.001800 NO RMS Displacement 0.003312 0.001200 NO Predicted change in Energy=-4.265259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006623 -0.024625 -0.021758 2 6 0 0.009895 0.005005 1.535647 3 6 0 1.520679 -0.004074 1.902617 4 6 0 2.013279 1.415139 1.507397 5 6 0 2.045109 1.364568 -0.048745 6 6 0 1.496417 -0.040629 -0.372802 7 6 0 2.109698 -0.916110 0.759629 8 6 0 3.643991 -1.009179 0.719643 9 1 0 4.142355 -0.045462 0.769867 10 1 0 4.009944 -1.603811 1.561031 11 1 0 3.960353 -1.518076 -0.196262 12 6 0 1.584345 -2.361514 0.774103 13 1 0 1.934718 -2.892830 -0.115522 14 1 0 1.971735 -2.900752 1.642433 15 1 0 0.498698 -2.442657 0.795513 16 1 0 1.712788 -0.373062 -1.390266 17 1 0 3.072149 1.488715 -0.395135 18 1 0 1.444795 2.154360 -0.506822 19 8 0 3.287756 1.703873 2.098407 20 1 0 3.502009 2.625256 1.918916 21 1 0 1.297396 2.160221 1.871533 22 6 0 1.804933 -0.389772 3.344094 23 1 0 2.872604 -0.363953 3.563642 24 1 0 1.313102 0.300273 4.036281 25 1 0 1.429572 -1.393558 3.560015 26 1 0 -0.492790 0.883986 1.945882 27 1 0 -0.490330 -0.866994 1.959724 28 1 0 -0.521669 -0.908146 -0.401880 29 1 0 -0.509118 0.844122 -0.452122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557774 0.000000 3 C 2.456887 1.554741 0.000000 4 C 2.913972 2.450065 1.553389 0.000000 5 C 2.477940 2.915614 2.440496 1.557289 0.000000 6 C 1.543572 2.419506 2.275842 2.433424 1.542937 7 C 2.425722 2.420709 1.576444 2.450138 2.420565 8 C 3.853051 3.860193 2.630231 3.026070 2.963363 9 H 4.223875 4.203117 2.856225 2.685195 2.656455 10 H 4.596940 4.311534 2.978637 3.619890 3.906818 11 H 4.242374 4.574429 3.556614 3.911176 3.464037 12 C 2.936941 2.942661 2.614407 3.871022 3.843575 13 H 3.464707 3.850812 3.548130 4.604197 4.259352 14 H 3.867239 3.507655 2.943110 4.318203 4.588946 15 H 2.601953 2.603416 2.866499 4.205154 4.195131 16 H 2.224994 3.406428 3.319057 3.418246 2.220242 17 H 3.450861 3.912379 3.148831 2.178588 1.090967 18 H 2.662682 3.293986 3.235736 2.219617 1.092695 19 O 4.282024 3.734598 2.465355 1.434208 2.503909 20 H 4.806098 4.382632 3.292310 1.962154 2.753830 21 H 3.171524 2.532870 2.176004 1.095551 2.208983 22 C 3.839795 2.578467 1.519019 2.583518 3.827107 23 H 4.610876 3.527605 2.171685 2.851622 4.089238 24 H 4.279593 2.835261 2.165234 2.851040 4.284389 25 H 4.094598 2.840692 2.164702 3.527426 4.583590 26 H 2.221158 1.092517 2.201041 2.598995 3.263500 27 H 2.206769 1.091077 2.189075 3.417717 3.929665 28 H 1.091043 2.206902 3.209243 3.933058 3.446488 29 H 1.091987 2.219170 3.222469 3.244728 2.637736 6 7 8 9 10 6 C 0.000000 7 C 1.557235 0.000000 8 C 2.596844 1.537633 0.000000 9 H 2.882136 2.211296 1.086113 0.000000 10 H 3.535685 2.173962 1.093363 1.752691 0.000000 11 H 2.878367 2.168182 1.094506 1.770628 1.760082 12 C 2.590295 1.537985 2.464532 3.450729 2.660245 13 H 2.897128 2.168854 2.677173 3.710132 2.962932 14 H 3.530922 2.176507 2.688128 3.691294 2.417226 15 H 2.851340 2.219674 3.457381 4.361587 3.690330 16 H 1.092045 2.252663 2.930172 3.267460 3.937235 17 H 2.195978 2.836014 2.794496 2.203695 3.777533 18 H 2.199682 3.387297 4.043348 3.707558 4.997985 19 O 3.515545 3.169300 3.064074 2.357018 3.427988 20 H 4.047383 3.977908 3.829822 2.977094 4.274469 21 H 3.149665 3.370457 4.108340 3.764638 4.649975 22 C 3.745984 2.655065 3.263976 3.494100 3.084684 23 H 4.182585 2.957937 3.016568 3.085268 2.615576 24 H 4.426040 3.584773 4.260023 4.335166 4.126179 25 H 4.159560 2.921077 3.622031 4.118432 3.270851 26 H 3.191889 3.379421 4.711762 4.871495 5.158669 27 H 3.173440 2.864050 4.318637 4.853086 4.577589 28 H 2.196839 2.876327 4.315175 4.885727 4.987232 29 H 2.193455 3.380082 4.696389 4.890891 5.519699 11 12 13 14 15 11 H 0.000000 12 C 2.701557 0.000000 13 H 2.449422 1.093842 0.000000 14 H 3.040921 1.093091 1.758362 0.000000 15 H 3.717731 1.088886 1.759202 1.759819 0.000000 16 H 2.790743 2.941927 2.832571 3.956455 3.245746 17 H 3.141535 4.290097 4.535401 4.962864 4.847265 18 H 4.462203 4.696100 5.085987 5.518254 4.870702 19 O 4.012337 4.602474 5.278435 4.810655 5.164309 20 H 4.674533 5.464056 6.086428 5.740640 5.997137 21 H 4.989688 4.661843 5.466982 5.110839 4.793978 22 C 4.295698 3.246733 4.272128 3.037843 3.523613 23 H 4.080695 3.664886 4.561918 3.307259 4.197497 24 H 5.313073 4.219062 5.274446 4.051033 4.323135 25 H 4.531002 2.953337 4.001569 2.498539 3.099937 26 H 5.494467 4.027509 4.940296 4.526611 3.656905 27 H 4.988062 2.818432 3.780411 3.209144 2.194601 28 H 4.528003 2.816115 3.170931 3.790351 2.197640 29 H 5.061779 4.020238 4.477772 4.956397 3.657212 16 17 18 19 20 16 H 0.000000 17 H 2.510848 0.000000 18 H 2.690754 1.761771 0.000000 19 O 4.354885 2.512077 3.222834 0.000000 20 H 4.810604 2.613683 3.215288 0.962844 0.000000 21 H 4.150832 2.956088 2.382925 2.054570 2.253624 22 C 4.735286 4.372228 4.629455 2.851990 3.741870 23 H 5.087874 4.375398 4.994918 2.568106 3.469386 24 H 5.482750 4.913663 4.908642 3.102371 3.831461 25 H 5.062303 5.162244 5.396955 3.896566 4.810309 26 H 4.192211 4.307534 3.373995 3.871434 4.357886 27 H 4.039818 4.877087 4.353979 4.571928 5.304361 28 H 2.501204 4.319781 3.641007 5.252218 5.836180 29 H 2.701577 3.639260 2.353187 4.654097 4.988326 21 22 23 24 25 21 H 0.000000 22 C 2.988059 0.000000 23 H 3.422859 1.090316 0.000000 24 H 2.854083 1.094159 1.759724 0.000000 25 H 3.936723 1.093208 1.772693 1.763366 0.000000 26 H 2.199788 2.976069 3.937051 2.823426 3.389412 27 H 3.516784 2.722582 3.759645 2.987804 2.554257 28 H 4.229926 4.440057 5.248104 4.952164 4.442924 29 H 3.224125 4.613955 5.387192 4.874630 4.986279 26 27 28 29 26 H 0.000000 27 H 1.751037 0.000000 28 H 2.953736 2.362170 0.000000 29 H 2.398391 2.957240 1.753033 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376501 1.619447 0.287001 2 6 0 -0.707804 0.849134 1.464338 3 6 0 0.197266 -0.205186 0.766860 4 6 0 1.362808 0.632355 0.172675 5 6 0 0.703082 1.360769 -1.035349 6 6 0 -0.774666 0.924714 -0.953062 7 6 0 -0.667328 -0.561939 -0.502147 8 6 0 0.019064 -1.480404 -1.526648 9 1 0 1.023624 -1.165035 -1.793188 10 1 0 0.096047 -2.497376 -1.132587 11 1 0 -0.583475 -1.533105 -2.438850 12 6 0 -2.025233 -1.207025 -0.177564 13 1 0 -2.616908 -1.306912 -1.092131 14 1 0 -1.884292 -2.213794 0.224181 15 1 0 -2.625501 -0.649127 0.539444 16 1 0 -1.335041 1.094684 -1.874828 17 1 0 1.173402 1.027115 -1.961461 18 1 0 0.813315 2.446581 -0.982027 19 8 0 2.466931 -0.205580 -0.195738 20 1 0 3.201984 0.359959 -0.454446 21 1 0 1.717522 1.343433 0.926848 22 6 0 0.637684 -1.340325 1.675105 23 1 0 1.285510 -2.044551 1.152444 24 1 0 1.197865 -0.957525 2.533502 25 1 0 -0.226327 -1.885416 2.064293 26 1 0 -0.124918 1.502050 2.118202 27 1 0 -1.449315 0.356806 2.095388 28 1 0 -2.463606 1.530941 0.314246 29 1 0 -1.145571 2.686662 0.299620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3960242 1.1577824 1.0848111 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.3300029274 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 2.90D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262138/Gau-1490.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000104 -0.000098 -0.000167 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) = -467.260084251 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 -0.000214019 0.000090445 0.000024894 2 6 -0.000103536 -0.000090691 0.000023054 3 6 0.000034582 -0.000096174 -0.000065692 4 6 0.000089318 0.000288835 0.000283903 5 6 0.000029062 -0.000040833 -0.000172404 6 6 0.000031783 -0.000015481 -0.000333009 7 6 0.000174052 0.000004333 0.000140990 8 6 0.000048324 0.000002085 -0.000058441 9 1 -0.000045914 -0.000026666 0.000010385 10 1 -0.000020299 0.000040415 -0.000020973 11 1 -0.000044037 -0.000024979 0.000049454 12 6 -0.000101590 -0.000106606 -0.000017585 13 1 0.000011971 0.000018770 0.000026497 14 1 0.000013925 0.000016434 -0.000035972 15 1 0.000034304 0.000042389 0.000059107 16 1 0.000009348 0.000031788 0.000147179 17 1 0.000008982 0.000011758 0.000029413 18 1 0.000017401 -0.000043774 0.000109539 19 8 -0.000222848 -0.000258364 -0.000181800 20 1 -0.000004249 0.000202686 0.000039171 21 1 0.000082564 -0.000074062 -0.000070760 22 6 0.000014509 -0.000060426 0.000151492 23 1 -0.000054656 0.000013667 -0.000008197 24 1 0.000058839 0.000024972 -0.000090123 25 1 -0.000024824 0.000018448 -0.000042508 26 1 0.000057073 -0.000018078 -0.000062271 27 1 0.000021442 -0.000002073 -0.000013330 28 1 0.000080340 0.000061896 0.000078312 29 1 0.000018155 -0.000010713 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333009 RMS 0.000097112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272120 RMS 0.000040932 Search for a local minimum. Step number 8 out of a maximum of 174 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= -5.21D-06 DEPred=-4.27D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 8.4853D-01 1.5318D-01 Trust test= 1.22D+00 RLast= 5.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00230 0.00301 0.00379 0.00443 Eigenvalues --- 0.00698 0.02184 0.02590 0.02918 0.03103 Eigenvalues --- 0.03580 0.03770 0.04343 0.04438 0.04607 Eigenvalues --- 0.04994 0.05094 0.05139 0.05153 0.05302 Eigenvalues --- 0.05420 0.05501 0.05553 0.05592 0.05642 Eigenvalues --- 0.05916 0.06145 0.06291 0.06728 0.06807 Eigenvalues --- 0.06936 0.07233 0.07876 0.08406 0.09079 Eigenvalues --- 0.09873 0.10699 0.11121 0.12552 0.14396 Eigenvalues --- 0.15393 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16013 0.16034 0.16180 0.16277 0.16721 Eigenvalues --- 0.17589 0.22581 0.23448 0.25610 0.25681 Eigenvalues --- 0.26071 0.27994 0.28034 0.28267 0.29006 Eigenvalues --- 0.29111 0.30277 0.31807 0.32026 0.32049 Eigenvalues --- 0.32059 0.32104 0.32126 0.32175 0.32201 Eigenvalues --- 0.32219 0.32235 0.32254 0.32273 0.32327 Eigenvalues --- 0.32530 0.33086 0.33307 0.33793 0.48072 Eigenvalues --- 0.60006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.15677867D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50264 0.01423 -0.77856 0.01217 0.09324 RFO-DIIS coefs: 0.18528 -0.02899 Iteration 1 RMS(Cart)= 0.00237769 RMS(Int)= 0.00002135 Iteration 2 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94377 -0.00005 -0.00050 0.00041 -0.00009 2.94367 R2 2.91693 0.00011 0.00048 -0.00016 0.00032 2.91725 R3 2.06177 -0.00012 -0.00045 0.00022 -0.00023 2.06154 R4 2.06356 -0.00002 -0.00039 0.00032 -0.00008 2.06348 R5 2.93803 0.00004 -0.00059 0.00045 -0.00014 2.93790 R6 2.06456 -0.00006 -0.00033 0.00020 -0.00013 2.06443 R7 2.06184 -0.00001 -0.00049 0.00039 -0.00011 2.06173 R8 2.93548 0.00007 -0.00027 0.00029 0.00003 2.93551 R9 2.97905 -0.00003 -0.00073 0.00061 -0.00012 2.97892 R10 2.87053 0.00001 -0.00015 0.00020 0.00006 2.87058 R11 2.94285 0.00006 -0.00048 0.00061 0.00013 2.94298 R12 2.71026 -0.00027 0.00024 -0.00021 0.00003 2.71029 R13 2.07029 -0.00013 -0.00030 -0.00003 -0.00033 2.06996 R14 2.91573 0.00001 0.00053 -0.00047 0.00006 2.91578 R15 2.06163 -0.00000 -0.00054 0.00037 -0.00017 2.06146 R16 2.06489 -0.00009 -0.00031 0.00015 -0.00016 2.06473 R17 2.94275 0.00012 0.00027 0.00004 0.00032 2.94307 R18 2.06367 -0.00015 -0.00077 0.00045 -0.00032 2.06335 R19 2.90571 -0.00006 0.00011 -0.00023 -0.00012 2.90559 R20 2.90637 0.00004 -0.00019 0.00011 -0.00008 2.90629 R21 2.05246 -0.00004 -0.00031 0.00022 -0.00008 2.05237 R22 2.06616 -0.00005 -0.00061 0.00046 -0.00016 2.06600 R23 2.06832 -0.00004 -0.00028 0.00018 -0.00010 2.06822 R24 2.06706 -0.00003 -0.00057 0.00046 -0.00011 2.06695 R25 2.06564 -0.00003 -0.00038 0.00027 -0.00011 2.06553 R26 2.05770 -0.00004 -0.00017 0.00008 -0.00008 2.05761 R27 1.81951 0.00019 -0.00002 0.00013 0.00011 1.81962 R28 2.06040 -0.00006 -0.00061 0.00043 -0.00018 2.06022 R29 2.06766 -0.00007 -0.00070 0.00051 -0.00020 2.06746 R30 2.06586 -0.00002 -0.00033 0.00025 -0.00008 2.06579 A1 1.78978 -0.00000 -0.00045 0.00043 -0.00001 1.78977 A2 1.94844 -0.00004 0.00039 -0.00045 -0.00006 1.94837 A3 1.96467 0.00003 -0.00026 0.00033 0.00007 1.96473 A4 1.95200 -0.00001 0.00131 -0.00110 0.00021 1.95221 A5 1.94626 0.00000 -0.00010 -0.00006 -0.00017 1.94609 A6 1.86472 0.00002 -0.00080 0.00078 -0.00002 1.86469 A7 1.81952 0.00003 -0.00019 0.00025 0.00007 1.81959 A8 1.96690 -0.00004 0.00042 -0.00048 -0.00006 1.96684 A9 1.94822 0.00001 -0.00024 0.00023 -0.00001 1.94820 A10 1.94247 -0.00002 0.00134 -0.00111 0.00023 1.94270 A11 1.92741 -0.00001 -0.00075 0.00045 -0.00030 1.92710 A12 1.86096 0.00003 -0.00057 0.00063 0.00007 1.86103 A13 1.81601 -0.00002 0.00040 -0.00053 -0.00014 1.81587 A14 1.76738 0.00001 0.00064 -0.00042 0.00021 1.76759 A15 1.99030 -0.00001 -0.00077 0.00049 -0.00028 1.99002 A16 1.79837 0.00003 0.00068 -0.00061 0.00008 1.79845 A17 1.99772 -0.00000 -0.00056 0.00049 -0.00006 1.99766 A18 2.06146 -0.00001 -0.00013 0.00033 0.00020 2.06167 A19 1.80395 -0.00002 -0.00005 -0.00002 -0.00007 1.80388 A20 1.94001 0.00001 0.00003 0.00028 0.00032 1.94033 A21 1.90665 0.00001 0.00027 -0.00037 -0.00010 1.90655 A22 1.98248 -0.00000 -0.00014 -0.00014 -0.00028 1.98220 A23 1.94720 0.00001 -0.00092 0.00084 -0.00007 1.94712 A24 1.88261 -0.00000 0.00076 -0.00056 0.00020 1.88281 A25 1.80511 0.00002 -0.00061 0.00066 0.00005 1.80516 A26 1.91009 -0.00001 -0.00012 -0.00025 -0.00038 1.90971 A27 1.96515 -0.00005 0.00044 -0.00065 -0.00021 1.96493 A28 1.95167 0.00003 0.00100 -0.00054 0.00046 1.95213 A29 1.95503 0.00000 0.00029 -0.00024 0.00005 1.95508 A30 1.87742 0.00002 -0.00092 0.00095 0.00003 1.87745 A31 1.86405 -0.00002 0.00006 -0.00030 -0.00025 1.86380 A32 1.79664 -0.00001 0.00018 -0.00012 0.00006 1.79670 A33 1.99104 0.00002 -0.00073 0.00087 0.00014 1.99117 A34 1.79182 -0.00001 0.00070 -0.00081 -0.00012 1.79171 A35 1.98500 0.00001 0.00012 0.00005 0.00017 1.98517 A36 2.01348 0.00001 -0.00017 0.00012 -0.00005 2.01343 A37 1.62567 -0.00000 -0.00098 0.00096 -0.00003 1.62565 A38 2.01164 0.00004 -0.00028 0.00017 -0.00011 2.01153 A39 1.99244 -0.00005 0.00090 -0.00075 0.00015 1.99259 A40 1.99116 -0.00002 0.00053 -0.00058 -0.00005 1.99111 A41 1.98305 0.00002 0.00033 -0.00027 0.00005 1.98311 A42 1.85897 0.00001 -0.00044 0.00042 -0.00001 1.85896 A43 1.98553 -0.00003 0.00076 -0.00076 -0.00000 1.98553 A44 1.92504 -0.00000 0.00065 -0.00063 0.00002 1.92506 A45 1.91593 -0.00003 0.00045 -0.00038 0.00008 1.91601 A46 1.86858 0.00001 -0.00039 0.00042 0.00002 1.86861 A47 1.89508 0.00005 -0.00148 0.00138 -0.00010 1.89498 A48 1.86958 0.00001 -0.00008 0.00006 -0.00002 1.86955 A49 1.91710 -0.00000 -0.00013 0.00010 -0.00003 1.91707 A50 1.92841 -0.00001 0.00116 -0.00099 0.00017 1.92858 A51 1.99411 -0.00005 0.00064 -0.00063 0.00000 1.99412 A52 1.86809 -0.00000 -0.00006 -0.00001 -0.00007 1.86802 A53 1.87460 0.00005 -0.00096 0.00098 0.00002 1.87463 A54 1.87650 0.00002 -0.00075 0.00065 -0.00010 1.87640 A55 1.88975 -0.00001 0.00023 -0.00011 0.00012 1.88986 A56 1.94799 0.00002 0.00019 -0.00005 0.00014 1.94813 A57 1.93486 -0.00008 -0.00005 -0.00025 -0.00030 1.93457 A58 1.93512 -0.00005 -0.00000 -0.00010 -0.00011 1.93501 A59 1.87324 0.00001 0.00014 -0.00020 -0.00006 1.87317 A60 1.89462 0.00003 -0.00032 0.00047 0.00015 1.89477 A61 1.87526 0.00007 0.00004 0.00016 0.00019 1.87546 D1 -0.00447 0.00003 -0.00008 0.00020 0.00013 -0.00434 D2 2.10428 0.00000 0.00166 -0.00125 0.00042 2.10469 D3 -2.08522 0.00002 0.00106 -0.00060 0.00045 -2.08477 D4 2.08799 -0.00000 0.00139 -0.00106 0.00033 2.08832 D5 -2.08645 -0.00002 0.00313 -0.00251 0.00062 -2.08583 D6 0.00724 -0.00001 0.00252 -0.00186 0.00066 0.00790 D7 -2.09807 0.00001 0.00045 -0.00015 0.00030 -2.09777 D8 0.01067 -0.00001 0.00219 -0.00160 0.00060 0.01127 D9 2.10436 0.00000 0.00158 -0.00095 0.00063 2.10500 D10 -1.25088 -0.00002 -0.00039 0.00030 -0.00009 -1.25097 D11 0.62917 -0.00005 0.00046 -0.00074 -0.00027 0.62890 D12 2.82373 -0.00004 -0.00006 -0.00015 -0.00021 2.82352 D13 2.94233 0.00003 -0.00122 0.00112 -0.00010 2.94222 D14 -1.46080 0.00000 -0.00037 0.00008 -0.00029 -1.46109 D15 0.73376 0.00001 -0.00089 0.00067 -0.00022 0.73353 D16 0.85546 0.00001 -0.00101 0.00091 -0.00010 0.85536 D17 2.73552 -0.00001 -0.00016 -0.00013 -0.00029 2.73523 D18 -1.35311 -0.00000 -0.00068 0.00046 -0.00022 -1.35333 D19 1.25346 -0.00001 0.00043 -0.00039 0.00004 1.25351 D20 -0.60840 -0.00004 -0.00062 0.00055 -0.00007 -0.60847 D21 -2.84146 -0.00003 -0.00045 0.00015 -0.00031 -2.84177 D22 -0.87152 0.00003 -0.00068 0.00063 -0.00005 -0.87157 D23 -2.73339 0.00000 -0.00173 0.00157 -0.00016 -2.73355 D24 1.31674 0.00001 -0.00157 0.00117 -0.00040 1.31634 D25 -2.93490 0.00001 -0.00034 0.00026 -0.00009 -2.93499 D26 1.48642 -0.00002 -0.00139 0.00119 -0.00020 1.48622 D27 -0.74664 -0.00001 -0.00123 0.00079 -0.00044 -0.74708 D28 -1.27858 -0.00002 -0.00017 -0.00000 -0.00017 -1.27875 D29 2.87180 -0.00000 0.00001 0.00003 0.00004 2.87183 D30 0.79635 -0.00002 -0.00113 0.00079 -0.00034 0.79601 D31 0.56003 -0.00000 0.00086 -0.00082 0.00004 0.56007 D32 -1.57278 0.00001 0.00104 -0.00079 0.00025 -1.57253 D33 2.63496 -0.00000 -0.00010 -0.00003 -0.00013 2.63483 D34 2.82108 0.00001 0.00086 -0.00054 0.00032 2.82140 D35 0.68826 0.00002 0.00103 -0.00050 0.00053 0.68879 D36 -1.38718 0.00001 -0.00010 0.00025 0.00015 -1.38703 D37 0.95162 -0.00000 0.00054 -0.00068 -0.00014 0.95148 D38 3.02059 -0.00002 0.00050 -0.00075 -0.00024 3.02035 D39 -1.10218 -0.00001 0.00043 -0.00066 -0.00023 -1.10241 D40 -0.92408 0.00000 -0.00027 0.00019 -0.00008 -0.92416 D41 1.14489 -0.00001 -0.00031 0.00012 -0.00018 1.14471 D42 -2.97788 -0.00000 -0.00038 0.00021 -0.00017 -2.97805 D43 3.13777 -0.00001 -0.00002 -0.00018 -0.00020 3.13757 D44 -1.07644 -0.00002 -0.00006 -0.00025 -0.00031 -1.07674 D45 1.08397 -0.00002 -0.00013 -0.00016 -0.00029 1.08368 D46 -3.12158 0.00001 -0.00278 0.00069 -0.00209 -3.12367 D47 -1.03433 -0.00001 -0.00251 0.00023 -0.00228 -1.03661 D48 1.04703 -0.00001 -0.00250 0.00020 -0.00230 1.04472 D49 -1.03307 -0.00002 -0.00327 0.00073 -0.00254 -1.03561 D50 1.05419 -0.00004 -0.00300 0.00027 -0.00273 1.05145 D51 3.13554 -0.00004 -0.00299 0.00024 -0.00275 3.13278 D52 1.08933 0.00001 -0.00291 0.00059 -0.00232 1.08701 D53 -3.10661 -0.00002 -0.00264 0.00014 -0.00250 -3.10911 D54 -1.02525 -0.00001 -0.00263 0.00010 -0.00253 -1.02778 D55 0.05268 0.00003 -0.00050 0.00058 0.00008 0.05275 D56 -2.02966 -0.00001 -0.00127 0.00096 -0.00031 -2.02997 D57 2.16653 0.00001 -0.00030 0.00035 0.00005 2.16658 D58 2.15683 0.00002 -0.00056 0.00083 0.00027 2.15710 D59 0.07449 -0.00001 -0.00133 0.00122 -0.00011 0.07437 D60 -2.01251 0.00001 -0.00036 0.00061 0.00024 -2.01226 D61 -1.99397 0.00002 -0.00036 0.00063 0.00027 -1.99370 D62 2.20687 -0.00001 -0.00113 0.00102 -0.00011 2.20676 D63 0.11988 0.00001 -0.00016 0.00041 0.00025 0.12012 D64 -3.02072 0.00004 0.01687 0.00222 0.01909 -3.00163 D65 1.23686 0.00006 0.01700 0.00215 0.01914 1.25601 D66 -0.93091 0.00006 0.01771 0.00157 0.01928 -0.91163 D67 1.22614 -0.00003 0.00063 -0.00073 -0.00010 1.22604 D68 -0.65733 -0.00000 0.00015 -0.00018 -0.00004 -0.65736 D69 -2.84488 -0.00001 -0.00020 0.00021 0.00001 -2.84487 D70 -3.00356 -0.00003 0.00061 -0.00090 -0.00029 -3.00385 D71 1.39616 0.00000 0.00013 -0.00036 -0.00023 1.39593 D72 -0.79139 -0.00000 -0.00022 0.00003 -0.00018 -0.79158 D73 -0.89453 0.00002 0.00033 -0.00023 0.00011 -0.89443 D74 -2.77800 0.00005 -0.00015 0.00032 0.00017 -2.77783 D75 1.31763 0.00004 -0.00050 0.00071 0.00021 1.31784 D76 -0.97388 0.00003 -0.00037 0.00070 0.00032 -0.97355 D77 -3.05980 -0.00000 0.00032 0.00016 0.00048 -3.05933 D78 1.08778 -0.00002 0.00022 0.00027 0.00049 1.08827 D79 0.96050 0.00000 -0.00003 0.00007 0.00004 0.96054 D80 -1.12542 -0.00003 0.00066 -0.00047 0.00019 -1.12523 D81 3.02216 -0.00004 0.00057 -0.00036 0.00021 3.02236 D82 3.12934 0.00001 0.00052 -0.00039 0.00013 3.12947 D83 1.04341 -0.00002 0.00122 -0.00093 0.00029 1.04370 D84 -1.09219 -0.00003 0.00112 -0.00082 0.00030 -1.09189 D85 -0.84826 -0.00001 -0.00132 -0.00059 -0.00191 -0.85017 D86 1.25150 -0.00002 -0.00084 -0.00103 -0.00187 1.24963 D87 -2.97559 -0.00003 -0.00027 -0.00156 -0.00184 -2.97743 D88 1.00355 -0.00001 -0.00240 0.00037 -0.00204 1.00151 D89 3.10331 -0.00002 -0.00192 -0.00008 -0.00199 3.10131 D90 -1.12378 -0.00002 -0.00135 -0.00061 -0.00196 -1.12574 D91 -3.07745 0.00001 -0.00194 -0.00006 -0.00201 -3.07946 D92 -0.97769 0.00000 -0.00146 -0.00051 -0.00197 -0.97966 D93 1.07841 -0.00001 -0.00090 -0.00104 -0.00194 1.07647 D94 3.01575 -0.00002 0.00030 -0.00167 -0.00137 3.01438 D95 -1.21041 -0.00003 0.00084 -0.00223 -0.00138 -1.21179 D96 0.90813 -0.00004 0.00119 -0.00258 -0.00138 0.90675 D97 1.18010 0.00000 0.00081 -0.00227 -0.00146 1.17864 D98 -3.04606 -0.00001 0.00136 -0.00282 -0.00147 -3.04752 D99 -0.92752 -0.00002 0.00171 -0.00317 -0.00147 -0.92899 D100 -1.02696 0.00001 0.00023 -0.00165 -0.00142 -1.02838 D101 1.03007 -0.00000 0.00078 -0.00221 -0.00143 1.02863 D102 -3.13458 -0.00002 0.00113 -0.00256 -0.00143 -3.13602 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.024111 0.001800 NO RMS Displacement 0.002377 0.001200 NO Predicted change in Energy=-2.063580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006767 -0.024458 -0.021764 2 6 0 0.010397 0.005413 1.535580 3 6 0 1.521232 -0.004180 1.902017 4 6 0 2.014029 1.414867 1.506391 5 6 0 2.045458 1.363864 -0.049812 6 6 0 1.496291 -0.041280 -0.373432 7 6 0 2.109783 -0.916636 0.759213 8 6 0 3.644002 -1.009764 0.718921 9 1 0 4.142344 -0.045964 0.766799 10 1 0 4.010238 -1.602476 1.561431 11 1 0 3.960133 -1.520623 -0.195908 12 6 0 1.584419 -2.361983 0.774164 13 1 0 1.933387 -2.893047 -0.116090 14 1 0 1.973034 -2.901563 1.641663 15 1 0 0.498849 -2.443097 0.797250 16 1 0 1.712225 -0.374111 -1.390679 17 1 0 3.072438 1.488041 -0.396088 18 1 0 1.445219 2.153701 -0.507705 19 8 0 3.288839 1.703776 2.096635 20 1 0 3.495182 2.629729 1.931675 21 1 0 1.298342 2.159956 1.870372 22 6 0 1.805396 -0.389393 3.343672 23 1 0 2.873139 -0.366120 3.562672 24 1 0 1.315806 0.302678 4.035261 25 1 0 1.427430 -1.391938 3.560601 26 1 0 -0.492022 0.884469 1.945797 27 1 0 -0.489675 -0.866453 1.959966 28 1 0 -0.522550 -0.907595 -0.401427 29 1 0 -0.508808 0.844505 -0.452117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557725 0.000000 3 C 2.456853 1.554668 0.000000 4 C 2.913852 2.449889 1.553403 0.000000 5 C 2.477872 2.915533 2.440490 1.557356 0.000000 6 C 1.543741 2.419585 2.275888 2.433547 1.542966 7 C 2.426044 2.420814 1.576378 2.450173 2.420607 8 C 3.853253 3.860130 2.630032 3.025848 2.963175 9 H 4.223436 4.203171 2.856692 2.685283 2.655447 10 H 4.597061 4.310998 2.977532 3.618320 3.905847 11 H 4.243245 4.574631 3.556561 3.911808 3.465197 12 C 2.937584 2.943105 2.614438 3.871088 3.843622 13 H 3.464375 3.850581 3.547982 4.604027 4.258901 14 H 3.868376 3.509090 2.943933 4.318744 4.589140 15 H 2.603122 2.603635 2.866024 4.205061 4.195529 16 H 2.225111 3.406354 3.318912 3.418266 2.220253 17 H 3.450982 3.912240 3.148690 2.178305 1.090878 18 H 2.662476 3.293761 3.235581 2.219460 1.092609 19 O 4.281989 3.734622 2.465648 1.434223 2.503752 20 H 4.808771 4.380371 3.291631 1.962287 2.762319 21 H 3.170986 2.532379 2.175813 1.095375 2.208857 22 C 3.839696 2.578195 1.519048 2.583502 3.827176 23 H 4.610723 3.527383 2.171734 2.852766 4.089981 24 H 4.279681 2.835642 2.164969 2.849502 4.283262 25 H 4.093930 2.839240 2.164619 3.527327 4.583829 26 H 2.221018 1.092448 2.201092 2.598979 3.263599 27 H 2.206674 1.091021 2.188749 3.417409 3.929430 28 H 1.090920 2.206720 3.209215 3.932917 3.446422 29 H 1.091946 2.219141 3.222309 3.244345 2.637396 6 7 8 9 10 6 C 0.000000 7 C 1.557403 0.000000 8 C 2.596894 1.537571 0.000000 9 H 2.881274 2.211205 1.086070 0.000000 10 H 3.535669 2.173858 1.093279 1.752604 0.000000 11 H 2.879320 2.168145 1.094453 1.770487 1.759958 12 C 2.590445 1.537940 2.464434 3.450649 2.661060 13 H 2.896523 2.168749 2.677723 3.710103 2.965292 14 H 3.531163 2.176547 2.687470 3.691306 2.417491 15 H 2.852036 2.219603 3.457249 4.361448 3.690592 16 H 1.091877 2.252648 2.930227 3.266170 3.937600 17 H 2.196264 2.836176 2.794452 2.202312 3.776592 18 H 2.199677 3.387284 4.043114 3.706396 4.996950 19 O 3.515634 3.169452 3.063909 2.357652 3.426100 20 H 4.055043 3.983805 3.839118 2.989161 4.279477 21 H 3.149489 3.370241 4.107930 3.764611 4.648195 22 C 3.746143 2.655195 3.264146 3.495646 3.083712 23 H 4.182600 2.957221 3.015862 3.087115 2.612763 24 H 4.425772 3.584636 4.259239 4.335171 4.124247 25 H 4.160004 2.922207 3.624141 4.121618 3.272905 26 H 3.192057 3.379548 4.711692 4.871661 5.157807 27 H 3.173282 2.863827 4.318335 4.853086 4.577092 28 H 2.197044 2.876864 4.315759 4.885529 4.988170 29 H 2.193452 3.380230 4.696326 4.889980 5.519408 11 12 13 14 15 11 H 0.000000 12 C 2.700545 0.000000 13 H 2.449003 1.093782 0.000000 14 H 3.038458 1.093033 1.758220 0.000000 15 H 3.717231 1.088841 1.759132 1.759672 0.000000 16 H 2.791963 2.941856 2.831700 3.956151 3.246539 17 H 3.143268 4.290266 4.535390 4.962837 4.847810 18 H 4.463481 4.696165 5.085404 5.518520 4.871249 19 O 4.012871 4.602649 5.278653 4.811184 5.164204 20 H 4.687026 5.468824 6.093734 5.744235 5.999874 21 H 4.990120 4.661700 5.466456 5.111408 4.793628 22 C 4.295486 3.246893 4.272542 3.039068 3.522645 23 H 4.079381 3.663338 4.560896 3.305894 4.195073 24 H 5.312220 4.219873 5.275204 4.053199 4.323357 25 H 4.532384 2.954634 4.003420 2.501795 3.098920 26 H 5.494820 4.027876 4.940001 4.528028 3.657004 27 H 4.987636 2.818617 3.779989 3.210596 2.194286 28 H 4.529071 2.817193 3.170972 3.791842 2.199511 29 H 5.062698 4.020812 4.477334 4.957467 3.658499 16 17 18 19 20 16 H 0.000000 17 H 2.511374 0.000000 18 H 2.690868 1.761648 0.000000 19 O 4.354846 2.511382 3.222414 0.000000 20 H 4.820791 2.626908 3.221727 0.962901 0.000000 21 H 4.150572 2.955626 2.382616 2.054598 2.247343 22 C 4.735292 4.372180 4.629272 2.852554 3.736872 23 H 5.087580 4.376005 4.995640 2.570319 3.467304 24 H 5.482337 4.911996 4.907298 3.100678 3.819675 25 H 5.062831 5.162918 5.396572 3.897626 4.806538 26 H 4.192231 4.307447 3.373947 3.871553 4.352462 27 H 4.039503 4.876811 4.353681 4.571862 5.301243 28 H 2.501489 4.320074 3.640734 5.252262 5.839366 29 H 2.701650 3.639039 2.352723 4.653666 4.990133 21 22 23 24 25 21 H 0.000000 22 C 2.987791 0.000000 23 H 3.424168 1.090219 0.000000 24 H 2.852461 1.094055 1.759522 0.000000 25 H 3.935669 1.093167 1.772676 1.763373 0.000000 26 H 2.199536 2.975719 3.937329 2.823576 3.387317 27 H 3.516274 2.722054 3.758658 2.988892 2.552147 28 H 4.229254 4.440003 5.247664 4.952627 4.442373 29 H 3.223377 4.613681 5.387180 4.874357 4.985238 26 27 28 29 26 H 0.000000 27 H 1.750981 0.000000 28 H 2.953285 2.361980 0.000000 29 H 2.398306 2.957345 1.752887 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375577 1.620345 0.287062 2 6 0 -0.706222 0.850362 1.464177 3 6 0 0.197608 -0.204834 0.766579 4 6 0 1.363033 0.631878 0.170963 5 6 0 0.702550 1.359736 -1.037069 6 6 0 -0.775346 0.924363 -0.953288 7 6 0 -0.668088 -0.562184 -0.501427 8 6 0 0.017363 -1.481404 -1.525789 9 1 0 1.021025 -1.165334 -1.794694 10 1 0 0.096187 -2.497628 -1.130396 11 1 0 -0.586718 -1.536152 -2.436787 12 6 0 -2.025871 -1.206760 -0.175530 13 1 0 -2.618710 -1.305735 -1.089371 14 1 0 -1.885127 -2.213829 0.225376 15 1 0 -2.624908 -0.649044 0.542580 16 1 0 -1.336450 1.093828 -1.874504 17 1 0 1.172428 1.025310 -1.963022 18 1 0 0.813348 2.445436 -0.984397 19 8 0 2.466693 -0.206393 -0.198135 20 1 0 3.207297 0.358934 -0.441215 21 1 0 1.718340 1.343281 0.924295 22 6 0 0.638358 -1.339272 1.675588 23 1 0 1.283598 -2.045493 1.152620 24 1 0 1.201437 -0.955795 2.531650 25 1 0 -0.225656 -1.882002 2.067936 26 1 0 -0.122659 1.503390 2.117209 27 1 0 -1.447363 0.358556 2.095970 28 1 0 -2.462595 1.532696 0.315619 29 1 0 -1.143854 2.687358 0.298624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3959786 1.1577118 1.0847309 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.3185445586 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 2.90D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262138/Gau-1490.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000330 -0.000325 0.000171 Ang= 0.06 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) = -467.260087280 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 -0.000105571 0.000091988 0.000022533 2 6 -0.000089379 -0.000139251 -0.000024860 3 6 0.000045157 -0.000055855 -0.000014114 4 6 0.000144169 0.000199380 0.000203039 5 6 0.000022781 -0.000053130 -0.000125094 6 6 -0.000009996 0.000023529 -0.000156098 7 6 0.000122341 0.000039663 0.000098144 8 6 0.000031788 0.000032301 -0.000060456 9 1 -0.000022158 0.000015327 0.000017155 10 1 -0.000003879 0.000006709 0.000018806 11 1 -0.000040326 -0.000031147 0.000019366 12 6 -0.000124690 -0.000084936 -0.000020390 13 1 0.000020509 0.000000309 -0.000007007 14 1 0.000032643 0.000012319 0.000004602 15 1 -0.000008767 0.000048397 0.000048881 16 1 0.000024964 0.000007066 0.000051810 17 1 0.000034193 0.000003146 0.000014784 18 1 -0.000014379 -0.000010361 0.000064965 19 8 -0.000193326 -0.000134733 -0.000150785 20 1 0.000003305 0.000081440 0.000014466 21 1 0.000045291 -0.000026055 -0.000022780 22 6 -0.000006013 -0.000065993 0.000058310 23 1 0.000005235 0.000016266 -0.000000135 24 1 0.000022358 0.000045958 -0.000030954 25 1 -0.000022390 -0.000007635 -0.000025684 26 1 0.000046445 0.000015278 -0.000030843 27 1 -0.000021375 -0.000025120 -0.000008344 28 1 0.000057240 -0.000014764 0.000045029 29 1 0.000003829 0.000009901 -0.000004348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203039 RMS 0.000066601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236083 RMS 0.000029143 Search for a local minimum. Step number 9 out of a maximum of 174 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 9 DE= -3.03D-06 DEPred=-2.06D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 8.4853D-01 1.0468D-01 Trust test= 1.47D+00 RLast= 3.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00200 0.00239 0.00364 0.00464 Eigenvalues --- 0.00706 0.02186 0.02591 0.02919 0.03142 Eigenvalues --- 0.03600 0.03771 0.04353 0.04455 0.04610 Eigenvalues --- 0.05009 0.05101 0.05123 0.05155 0.05319 Eigenvalues --- 0.05435 0.05495 0.05563 0.05592 0.05644 Eigenvalues --- 0.05915 0.06176 0.06271 0.06723 0.06806 Eigenvalues --- 0.06908 0.07158 0.07841 0.08422 0.09101 Eigenvalues --- 0.09854 0.10648 0.11140 0.12589 0.14477 Eigenvalues --- 0.15508 0.15992 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16031 0.16230 0.16282 0.16499 Eigenvalues --- 0.17571 0.22973 0.23347 0.25576 0.25848 Eigenvalues --- 0.25998 0.27792 0.28036 0.28285 0.28925 Eigenvalues --- 0.29106 0.30297 0.31789 0.32032 0.32051 Eigenvalues --- 0.32061 0.32113 0.32126 0.32177 0.32200 Eigenvalues --- 0.32222 0.32235 0.32257 0.32274 0.32335 Eigenvalues --- 0.32608 0.33002 0.33374 0.34998 0.46367 Eigenvalues --- 0.59211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.53818897D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67547 -0.10104 -1.13299 0.27360 0.07532 RFO-DIIS coefs: 0.17755 0.04864 -0.01655 Iteration 1 RMS(Cart)= 0.00252137 RMS(Int)= 0.00001122 Iteration 2 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94367 -0.00004 -0.00035 0.00018 -0.00016 2.94351 R2 2.91725 0.00005 0.00069 -0.00047 0.00022 2.91747 R3 2.06154 -0.00003 -0.00076 0.00066 -0.00010 2.06144 R4 2.06348 0.00001 -0.00040 0.00041 0.00001 2.06349 R5 2.93790 0.00007 -0.00003 0.00034 0.00031 2.93820 R6 2.06443 -0.00002 -0.00053 0.00047 -0.00006 2.06436 R7 2.06173 0.00003 -0.00043 0.00046 0.00003 2.06176 R8 2.93551 0.00008 0.00020 -0.00000 0.00020 2.93571 R9 2.97892 -0.00006 -0.00020 -0.00025 -0.00045 2.97847 R10 2.87058 0.00000 -0.00020 0.00033 0.00012 2.87071 R11 2.94298 0.00005 0.00004 0.00027 0.00031 2.94329 R12 2.71029 -0.00024 -0.00044 -0.00006 -0.00050 2.70979 R13 2.06996 -0.00005 -0.00089 0.00068 -0.00021 2.06975 R14 2.91578 -0.00000 0.00032 -0.00028 0.00003 2.91582 R15 2.06146 0.00003 -0.00037 0.00035 -0.00002 2.06144 R16 2.06473 -0.00003 -0.00066 0.00060 -0.00006 2.06467 R17 2.94307 0.00006 0.00069 -0.00015 0.00054 2.94360 R18 2.06335 -0.00005 -0.00107 0.00087 -0.00020 2.06315 R19 2.90559 -0.00003 -0.00026 0.00010 -0.00015 2.90543 R20 2.90629 0.00005 0.00006 0.00012 0.00018 2.90647 R21 2.05237 0.00001 -0.00035 0.00034 -0.00001 2.05237 R22 2.06600 0.00001 -0.00056 0.00057 0.00001 2.06600 R23 2.06822 -0.00001 -0.00041 0.00035 -0.00006 2.06815 R24 2.06695 0.00001 -0.00042 0.00044 0.00001 2.06696 R25 2.06553 0.00001 -0.00043 0.00046 0.00003 2.06556 R26 2.05761 0.00001 -0.00034 0.00031 -0.00003 2.05758 R27 1.81962 0.00008 0.00056 -0.00046 0.00010 1.81972 R28 2.06022 0.00001 -0.00063 0.00062 -0.00001 2.06021 R29 2.06746 -0.00000 -0.00067 0.00063 -0.00004 2.06742 R30 2.06579 0.00001 -0.00029 0.00029 -0.00000 2.06578 A1 1.78977 0.00001 -0.00005 -0.00009 -0.00014 1.78963 A2 1.94837 -0.00004 -0.00055 0.00027 -0.00028 1.94809 A3 1.96473 0.00002 0.00015 0.00012 0.00027 1.96500 A4 1.95221 -0.00002 0.00039 -0.00071 -0.00032 1.95189 A5 1.94609 -0.00001 -0.00014 0.00022 0.00008 1.94617 A6 1.86469 0.00002 0.00019 0.00016 0.00035 1.86505 A7 1.81959 0.00001 0.00009 0.00009 0.00018 1.81976 A8 1.96684 -0.00002 -0.00023 -0.00007 -0.00030 1.96655 A9 1.94820 0.00000 -0.00008 0.00007 -0.00001 1.94819 A10 1.94270 -0.00001 0.00028 -0.00053 -0.00024 1.94246 A11 1.92710 0.00001 -0.00049 0.00068 0.00019 1.92729 A12 1.86103 0.00002 0.00040 -0.00021 0.00019 1.86121 A13 1.81587 0.00001 0.00008 0.00016 0.00024 1.81610 A14 1.76759 -0.00001 0.00049 -0.00045 0.00004 1.76763 A15 1.99002 -0.00000 -0.00060 0.00028 -0.00032 1.98970 A16 1.79845 0.00000 -0.00000 0.00002 0.00002 1.79847 A17 1.99766 -0.00000 -0.00011 0.00004 -0.00008 1.99759 A18 2.06167 0.00000 0.00023 -0.00008 0.00014 2.06181 A19 1.80388 -0.00002 -0.00010 -0.00012 -0.00022 1.80366 A20 1.94033 0.00001 -0.00005 0.00026 0.00021 1.94054 A21 1.90655 0.00001 0.00005 -0.00002 0.00003 1.90657 A22 1.98220 -0.00001 -0.00050 0.00017 -0.00033 1.98187 A23 1.94712 0.00001 -0.00017 0.00016 -0.00000 1.94712 A24 1.88281 0.00000 0.00074 -0.00042 0.00031 1.88312 A25 1.80516 0.00001 0.00005 0.00012 0.00016 1.80532 A26 1.90971 -0.00001 -0.00068 0.00034 -0.00034 1.90937 A27 1.96493 -0.00003 -0.00087 0.00035 -0.00052 1.96441 A28 1.95213 0.00001 0.00072 -0.00027 0.00045 1.95258 A29 1.95508 0.00000 0.00053 -0.00050 0.00004 1.95512 A30 1.87745 0.00002 0.00021 -0.00002 0.00019 1.87764 A31 1.86380 0.00002 -0.00007 -0.00013 -0.00020 1.86361 A32 1.79670 -0.00002 -0.00020 0.00007 -0.00013 1.79657 A33 1.99117 0.00001 0.00037 -0.00011 0.00026 1.99144 A34 1.79171 -0.00002 0.00004 0.00010 0.00015 1.79186 A35 1.98517 -0.00000 0.00011 -0.00002 0.00010 1.98526 A36 2.01343 0.00001 -0.00031 0.00010 -0.00021 2.01322 A37 1.62565 0.00002 -0.00022 0.00023 0.00001 1.62566 A38 2.01153 0.00001 -0.00018 0.00041 0.00023 2.01175 A39 1.99259 -0.00006 -0.00021 -0.00024 -0.00045 1.99214 A40 1.99111 -0.00003 -0.00007 0.00002 -0.00005 1.99106 A41 1.98311 -0.00000 0.00008 -0.00007 0.00001 1.98312 A42 1.85896 0.00005 0.00049 -0.00028 0.00021 1.85917 A43 1.98553 -0.00003 -0.00026 0.00025 -0.00002 1.98551 A44 1.92506 -0.00000 -0.00011 0.00014 0.00003 1.92509 A45 1.91601 -0.00004 0.00006 -0.00024 -0.00018 1.91583 A46 1.86861 0.00001 -0.00007 0.00001 -0.00006 1.86855 A47 1.89498 0.00005 0.00042 -0.00021 0.00021 1.89519 A48 1.86955 0.00002 -0.00002 0.00004 0.00002 1.86958 A49 1.91707 0.00000 -0.00007 0.00020 0.00013 1.91720 A50 1.92858 -0.00003 0.00016 -0.00038 -0.00022 1.92835 A51 1.99412 -0.00006 -0.00029 0.00005 -0.00024 1.99388 A52 1.86802 0.00001 -0.00019 0.00017 -0.00002 1.86800 A53 1.87463 0.00005 0.00042 -0.00000 0.00042 1.87504 A54 1.87640 0.00003 -0.00002 -0.00001 -0.00004 1.87636 A55 1.88986 0.00000 -0.00020 0.00050 0.00030 1.89016 A56 1.94813 0.00001 0.00015 -0.00004 0.00011 1.94824 A57 1.93457 -0.00005 -0.00081 0.00034 -0.00047 1.93409 A58 1.93501 -0.00003 -0.00021 0.00005 -0.00016 1.93486 A59 1.87317 0.00001 -0.00016 0.00000 -0.00016 1.87301 A60 1.89477 0.00003 0.00054 -0.00026 0.00028 1.89505 A61 1.87546 0.00005 0.00054 -0.00011 0.00043 1.87589 D1 -0.00434 0.00002 -0.00087 0.00037 -0.00050 -0.00485 D2 2.10469 -0.00000 -0.00059 -0.00026 -0.00085 2.10384 D3 -2.08477 0.00000 -0.00030 -0.00053 -0.00082 -2.08559 D4 2.08832 -0.00001 -0.00071 -0.00039 -0.00110 2.08722 D5 -2.08583 -0.00003 -0.00043 -0.00101 -0.00144 -2.08727 D6 0.00790 -0.00003 -0.00014 -0.00128 -0.00142 0.00648 D7 -2.09777 0.00001 -0.00075 0.00010 -0.00065 -2.09842 D8 0.01127 -0.00002 -0.00047 -0.00053 -0.00100 0.01027 D9 2.10500 -0.00001 -0.00017 -0.00080 -0.00097 2.10402 D10 -1.25097 -0.00002 0.00065 -0.00038 0.00027 -1.25070 D11 0.62890 -0.00004 0.00059 -0.00029 0.00031 0.62921 D12 2.82352 -0.00004 0.00029 -0.00018 0.00011 2.82363 D13 2.94222 0.00002 0.00114 -0.00031 0.00083 2.94306 D14 -1.46109 0.00000 0.00109 -0.00021 0.00088 -1.46021 D15 0.73353 0.00001 0.00079 -0.00011 0.00068 0.73421 D16 0.85536 0.00001 0.00073 -0.00018 0.00055 0.85591 D17 2.73523 -0.00001 0.00067 -0.00009 0.00059 2.73582 D18 -1.35333 -0.00001 0.00037 0.00002 0.00039 -1.35294 D19 1.25351 -0.00002 0.00075 -0.00036 0.00038 1.25389 D20 -0.60847 -0.00003 0.00057 -0.00029 0.00028 -0.60819 D21 -2.84177 -0.00002 0.00029 -0.00003 0.00026 -2.84150 D22 -0.87157 0.00001 0.00081 -0.00004 0.00077 -0.87081 D23 -2.73355 0.00000 0.00063 0.00003 0.00066 -2.73289 D24 1.31634 0.00001 0.00036 0.00029 0.00065 1.31698 D25 -2.93499 -0.00001 0.00045 0.00011 0.00056 -2.93442 D26 1.48622 -0.00001 0.00028 0.00019 0.00046 1.48668 D27 -0.74708 -0.00001 -0.00000 0.00044 0.00044 -0.74663 D28 -1.27875 0.00000 0.00049 0.00053 0.00102 -1.27773 D29 2.87183 0.00003 0.00118 0.00026 0.00144 2.87327 D30 0.79601 0.00001 0.00027 0.00064 0.00091 0.79692 D31 0.56007 -0.00001 0.00104 0.00010 0.00114 0.56121 D32 -1.57253 0.00002 0.00172 -0.00016 0.00156 -1.57097 D33 2.63483 -0.00000 0.00082 0.00021 0.00103 2.63586 D34 2.82140 -0.00000 0.00126 0.00003 0.00129 2.82269 D35 0.68879 0.00002 0.00194 -0.00023 0.00171 0.69051 D36 -1.38703 0.00000 0.00103 0.00015 0.00118 -1.38584 D37 0.95148 0.00001 -0.00029 0.00013 -0.00016 0.95132 D38 3.02035 -0.00001 -0.00055 0.00041 -0.00014 3.02021 D39 -1.10241 0.00001 -0.00020 0.00016 -0.00004 -1.10245 D40 -0.92416 -0.00000 -0.00052 0.00009 -0.00043 -0.92459 D41 1.14471 -0.00002 -0.00078 0.00037 -0.00041 1.14430 D42 -2.97805 0.00000 -0.00043 0.00012 -0.00031 -2.97836 D43 3.13757 -0.00000 -0.00053 0.00008 -0.00045 3.13713 D44 -1.07674 -0.00002 -0.00079 0.00036 -0.00043 -1.07717 D45 1.08368 0.00000 -0.00044 0.00011 -0.00033 1.08335 D46 -3.12367 -0.00001 -0.00403 0.00061 -0.00343 -3.12710 D47 -1.03661 -0.00003 -0.00469 0.00081 -0.00388 -1.04049 D48 1.04472 -0.00002 -0.00468 0.00093 -0.00375 1.04097 D49 -1.03561 0.00001 -0.00448 0.00106 -0.00341 -1.03903 D50 1.05145 -0.00001 -0.00513 0.00126 -0.00387 1.04759 D51 3.13278 -0.00001 -0.00512 0.00138 -0.00373 3.12905 D52 1.08701 0.00001 -0.00438 0.00106 -0.00333 1.08368 D53 -3.10911 -0.00001 -0.00504 0.00126 -0.00378 -3.11289 D54 -1.02778 -0.00000 -0.00503 0.00138 -0.00365 -1.03143 D55 0.05275 0.00002 -0.00091 -0.00031 -0.00123 0.05153 D56 -2.02997 0.00000 -0.00145 -0.00022 -0.00167 -2.03164 D57 2.16658 0.00001 -0.00070 -0.00065 -0.00135 2.16523 D58 2.15710 0.00001 -0.00130 0.00001 -0.00129 2.15580 D59 0.07437 -0.00001 -0.00184 0.00010 -0.00174 0.07263 D60 -2.01226 0.00000 -0.00109 -0.00033 -0.00142 -2.01368 D61 -1.99370 0.00001 -0.00083 -0.00030 -0.00113 -1.99483 D62 2.20676 -0.00001 -0.00137 -0.00021 -0.00158 2.20518 D63 0.12012 0.00000 -0.00062 -0.00064 -0.00126 0.11886 D64 -3.00163 0.00000 0.01221 0.00038 0.01259 -2.98904 D65 1.25601 0.00003 0.01270 0.00025 0.01295 1.26895 D66 -0.91163 0.00003 0.01270 0.00024 0.01294 -0.89869 D67 1.22604 -0.00002 0.00048 0.00052 0.00100 1.22705 D68 -0.65736 0.00000 0.00071 0.00045 0.00116 -0.65620 D69 -2.84487 -0.00000 0.00099 0.00027 0.00126 -2.84361 D70 -3.00385 -0.00002 0.00005 0.00086 0.00091 -3.00294 D71 1.39593 0.00000 0.00027 0.00079 0.00107 1.39700 D72 -0.79158 -0.00000 0.00056 0.00061 0.00116 -0.79041 D73 -0.89443 0.00001 0.00121 0.00030 0.00151 -0.89292 D74 -2.77783 0.00004 0.00144 0.00023 0.00166 -2.77617 D75 1.31784 0.00003 0.00172 0.00004 0.00176 1.31961 D76 -0.97355 0.00001 -0.00001 -0.00021 -0.00022 -0.97377 D77 -3.05933 -0.00001 0.00034 -0.00080 -0.00046 -3.05979 D78 1.08827 -0.00004 -0.00034 -0.00038 -0.00071 1.08755 D79 0.96054 0.00001 -0.00014 -0.00029 -0.00042 0.96012 D80 -1.12523 -0.00000 0.00021 -0.00088 -0.00067 -1.12590 D81 3.02236 -0.00004 -0.00046 -0.00046 -0.00092 3.02144 D82 3.12947 0.00001 -0.00014 -0.00017 -0.00032 3.12915 D83 1.04370 -0.00001 0.00020 -0.00077 -0.00056 1.04313 D84 -1.09189 -0.00005 -0.00047 -0.00034 -0.00082 -1.09271 D85 -0.85017 -0.00001 -0.00426 -0.00060 -0.00486 -0.85503 D86 1.24963 -0.00002 -0.00462 -0.00031 -0.00493 1.24470 D87 -2.97743 -0.00003 -0.00467 -0.00032 -0.00499 -2.98242 D88 1.00151 0.00000 -0.00469 -0.00006 -0.00475 0.99676 D89 3.10131 -0.00001 -0.00505 0.00023 -0.00482 3.09649 D90 -1.12574 -0.00001 -0.00510 0.00022 -0.00488 -1.13062 D91 -3.07946 0.00001 -0.00426 -0.00035 -0.00461 -3.08407 D92 -0.97966 0.00001 -0.00461 -0.00006 -0.00468 -0.98434 D93 1.07647 -0.00000 -0.00466 -0.00007 -0.00474 1.07173 D94 3.01438 -0.00001 -0.00469 -0.00108 -0.00577 3.00861 D95 -1.21179 -0.00001 -0.00486 -0.00098 -0.00585 -1.21764 D96 0.90675 -0.00003 -0.00498 -0.00126 -0.00624 0.90051 D97 1.17864 -0.00000 -0.00434 -0.00119 -0.00553 1.17311 D98 -3.04752 -0.00001 -0.00452 -0.00109 -0.00561 -3.05313 D99 -0.92899 -0.00003 -0.00464 -0.00136 -0.00600 -0.93499 D100 -1.02838 0.00000 -0.00468 -0.00095 -0.00563 -1.03401 D101 1.02863 -0.00000 -0.00486 -0.00085 -0.00571 1.02293 D102 -3.13602 -0.00002 -0.00498 -0.00112 -0.00610 3.14107 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.016096 0.001800 NO RMS Displacement 0.002522 0.001200 NO Predicted change in Energy=-1.127977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006591 -0.024927 -0.022404 2 6 0 0.010642 0.005392 1.534844 3 6 0 1.521586 -0.004309 1.901523 4 6 0 2.014880 1.414755 1.506165 5 6 0 2.045060 1.364114 -0.050241 6 6 0 1.496617 -0.041308 -0.373966 7 6 0 2.110186 -0.916686 0.759011 8 6 0 3.644311 -1.009952 0.718579 9 1 0 4.142616 -0.045905 0.761518 10 1 0 4.010936 -1.598437 1.563883 11 1 0 3.959904 -1.525417 -0.193810 12 6 0 1.584367 -2.361966 0.774495 13 1 0 1.928269 -2.891846 -0.118439 14 1 0 1.977662 -2.902893 1.639058 15 1 0 0.498916 -2.442479 0.803781 16 1 0 1.713008 -0.374181 -1.390990 17 1 0 3.071712 1.489561 -0.396999 18 1 0 1.443668 2.153727 -0.506931 19 8 0 3.290287 1.702724 2.094937 20 1 0 3.491931 2.631529 1.940193 21 1 0 1.299881 2.159992 1.870855 22 6 0 1.805067 -0.389561 3.343371 23 1 0 2.872951 -0.369827 3.562007 24 1 0 1.318340 0.305154 4.034297 25 1 0 1.423427 -1.390549 3.561051 26 1 0 -0.491381 0.884892 1.944507 27 1 0 -0.489830 -0.866132 1.959496 28 1 0 -0.521587 -0.908709 -0.401482 29 1 0 -0.509047 0.843558 -0.453248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557638 0.000000 3 C 2.457081 1.554831 0.000000 4 C 2.914713 2.450326 1.553509 0.000000 5 C 2.477798 2.915043 2.440489 1.557522 0.000000 6 C 1.543859 2.419475 2.275927 2.433847 1.542984 7 C 2.426229 2.420791 1.576140 2.450090 2.420987 8 C 3.853365 3.860151 2.629951 3.025648 2.963929 9 H 4.222664 4.204031 2.858521 2.686129 2.654589 10 H 4.597039 4.309927 2.975250 3.614816 3.904711 11 H 4.244283 4.574745 3.556626 3.913776 3.469384 12 C 2.937336 2.942639 2.613939 3.870956 3.843969 13 H 3.460077 3.847679 3.547325 4.603657 4.258108 14 H 3.870452 3.512570 2.945961 4.319853 4.589730 15 H 2.604358 2.600950 2.862790 4.203540 4.196435 16 H 2.225316 3.406264 3.318748 3.418322 2.220256 17 H 3.451079 3.912151 3.149245 2.178192 1.090867 18 H 2.661682 3.292074 3.234786 2.219215 1.092578 19 O 4.282209 3.735066 2.465700 1.433960 2.503404 20 H 4.811258 4.379529 3.291109 1.962294 2.767960 21 H 3.172565 2.533247 2.175842 1.095263 2.208918 22 C 3.839727 2.578123 1.519113 2.583583 3.827476 23 H 4.610718 3.527463 2.171865 2.854383 4.091489 24 H 4.280329 2.836759 2.164671 2.847426 4.281701 25 H 4.092802 2.837275 2.164562 3.527337 4.584324 26 H 2.220704 1.092415 2.201036 2.598893 3.262239 27 H 2.206597 1.091034 2.189039 3.417825 3.929212 28 H 1.090868 2.206401 3.208789 3.933353 3.446269 29 H 1.091950 2.219258 3.222932 3.245885 2.637585 6 7 8 9 10 6 C 0.000000 7 C 1.557687 0.000000 8 C 2.597021 1.537490 0.000000 9 H 2.879349 2.211117 1.086065 0.000000 10 H 3.535776 2.173811 1.093282 1.752565 0.000000 11 H 2.881461 2.167920 1.094420 1.770590 1.759948 12 C 2.590775 1.538037 2.464638 3.450934 2.663522 13 H 2.894337 2.168933 2.680844 3.711743 2.973318 14 H 3.531620 2.176479 2.684814 3.690458 2.416912 15 H 2.854492 2.219513 3.457298 4.361411 3.691132 16 H 1.091772 2.252679 2.929917 3.262521 3.938343 17 H 2.196591 2.837414 2.796418 2.201512 3.776630 18 H 2.199695 3.387372 4.043954 3.705625 4.995785 19 O 3.514880 3.168383 3.062402 2.358426 3.420382 20 H 4.059639 3.986759 3.843950 2.996885 4.278269 21 H 3.150182 3.370273 4.107632 3.765336 4.644334 22 C 3.746334 2.655160 3.264543 3.499743 3.081204 23 H 4.182595 2.955952 3.014936 3.091878 2.607104 24 H 4.425450 3.584329 4.258360 4.337149 4.120276 25 H 4.160549 2.923630 3.627234 4.127885 3.275225 26 H 3.191442 3.379236 4.711399 4.872348 5.155837 27 H 3.173539 2.864228 4.318759 4.854635 4.577082 28 H 2.196882 2.876288 4.315031 4.883829 4.988201 29 H 2.193618 3.380593 4.696707 4.889250 5.519275 11 12 13 14 15 11 H 0.000000 12 C 2.698260 0.000000 13 H 2.449561 1.093789 0.000000 14 H 3.030863 1.093047 1.758226 0.000000 15 H 3.716804 1.088827 1.759396 1.759647 0.000000 16 H 2.794123 2.942306 2.829198 3.955454 3.250984 17 H 3.149646 4.291719 4.536716 4.963479 4.849958 18 H 4.468287 4.696097 5.083657 5.519041 4.871923 19 O 4.013433 4.601677 5.278655 4.810667 5.161545 20 H 4.696080 5.471073 6.098416 5.745740 5.999594 21 H 4.992074 4.661656 5.465641 5.113308 4.791965 22 C 4.294780 3.246261 4.273259 3.041597 3.517104 23 H 4.077133 3.660504 4.560558 3.303892 4.188047 24 H 5.310907 4.220261 5.276177 4.057516 4.319395 25 H 4.533308 2.955409 4.005922 2.507672 3.092542 26 H 5.495082 4.027374 4.937024 4.531753 3.654222 27 H 4.987135 2.818516 3.777371 3.215523 2.190471 28 H 4.528489 2.816011 3.164607 3.792995 2.201485 29 H 5.064669 4.020586 4.472790 4.959572 3.659802 16 17 18 19 20 16 H 0.000000 17 H 2.511499 0.000000 18 H 2.691546 1.761739 0.000000 19 O 4.353507 2.510569 3.222285 0.000000 20 H 4.826555 2.634984 3.226777 0.962956 0.000000 21 H 4.151185 2.954999 2.382137 2.054513 2.243265 22 C 4.735281 4.373312 4.628579 2.853441 3.733819 23 H 5.087009 4.378419 4.996741 2.573311 3.467211 24 H 5.481879 4.910551 4.904659 3.098854 3.810747 25 H 5.063553 5.165078 5.395440 3.899102 4.804477 26 H 4.191674 4.306263 3.371039 3.872014 4.349429 27 H 4.039835 4.877185 4.352152 4.572380 5.299852 28 H 2.501652 4.320129 3.640311 5.251864 5.841665 29 H 2.701810 3.638999 2.352131 4.654713 4.993317 21 22 23 24 25 21 H 0.000000 22 C 2.987262 0.000000 23 H 3.425569 1.090214 0.000000 24 H 2.849781 1.094034 1.759395 0.000000 25 H 3.934256 1.093165 1.772849 1.763636 0.000000 26 H 2.199983 2.975689 3.938192 2.824608 3.384869 27 H 3.516866 2.721908 3.758012 2.991018 2.549617 28 H 4.230625 4.439229 5.246192 4.953275 4.440374 29 H 3.225937 4.614111 5.388180 4.875170 4.984003 26 27 28 29 26 H 0.000000 27 H 1.751089 0.000000 28 H 2.953232 2.361575 0.000000 29 H 2.398176 2.957151 1.753077 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376650 1.619760 0.286718 2 6 0 -0.707127 0.850047 1.463798 3 6 0 0.197404 -0.204930 0.766412 4 6 0 1.363131 0.631917 0.171301 5 6 0 0.702404 1.360866 -1.036154 6 6 0 -0.775259 0.924415 -0.953574 7 6 0 -0.667491 -0.562421 -0.501805 8 6 0 0.018454 -1.481136 -1.526166 9 1 0 1.020251 -1.162000 -1.798365 10 1 0 0.102043 -2.496297 -1.129018 11 1 0 -0.588042 -1.539796 -2.435274 12 6 0 -2.025128 -1.207509 -0.175855 13 1 0 -2.620345 -1.301476 -1.088687 14 1 0 -1.884047 -2.216703 0.219588 15 1 0 -2.621572 -0.652947 0.546820 16 1 0 -1.335790 1.093489 -1.875086 17 1 0 1.173347 1.028067 -1.962140 18 1 0 0.812543 2.446506 -0.981538 19 8 0 2.466205 -0.206099 -0.199101 20 1 0 3.210685 0.358972 -0.430897 21 1 0 1.718658 1.342623 0.925024 22 6 0 0.637919 -1.339149 1.675917 23 1 0 1.280833 -2.047222 1.152599 24 1 0 1.203727 -0.955257 2.529966 25 1 0 -0.226411 -1.879531 2.070797 26 1 0 -0.123726 1.503471 2.116524 27 1 0 -1.448164 0.358157 2.095672 28 1 0 -2.463502 1.530561 0.314776 29 1 0 -1.146078 2.687024 0.298490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3959312 1.1577848 1.0847320 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.3155713012 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 2.89D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262138/Gau-1490.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000093 0.000121 -0.000160 Ang= -0.03 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) = -467.260088903 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000018537 0.000022619 -0.000006209 2 6 -0.000047247 -0.000037019 -0.000012732 3 6 0.000035932 -0.000016618 0.000035314 4 6 0.000027577 0.000052556 0.000056308 5 6 0.000047250 -0.000044005 -0.000033308 6 6 -0.000038655 0.000016919 -0.000011588 7 6 0.000034125 0.000049211 0.000017219 8 6 0.000008508 0.000018979 -0.000039323 9 1 -0.000009966 0.000017559 0.000002519 10 1 -0.000003507 -0.000000804 0.000010846 11 1 -0.000016274 -0.000015363 0.000001458 12 6 -0.000057234 -0.000047504 -0.000019710 13 1 0.000007238 -0.000002645 -0.000004768 14 1 0.000015751 0.000016328 0.000005210 15 1 -0.000000478 0.000016929 0.000011500 16 1 0.000016224 -0.000004526 -0.000011655 17 1 0.000017809 -0.000000057 0.000005501 18 1 -0.000009887 -0.000010097 0.000010006 19 8 -0.000063750 -0.000016761 -0.000040257 20 1 -0.000006563 -0.000019093 -0.000002395 21 1 0.000006292 0.000004813 0.000006261 22 6 -0.000014107 -0.000019095 -0.000015383 23 1 0.000010247 0.000009217 -0.000002246 24 1 -0.000001339 0.000012108 0.000009421 25 1 -0.000001099 -0.000001327 0.000001105 26 1 0.000017402 0.000018150 0.000002520 27 1 -0.000010960 0.000010864 0.000006887 28 1 0.000017199 -0.000025207 0.000011464 29 1 0.000000977 -0.000006131 0.000006032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063750 RMS 0.000023014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087634 RMS 0.000011904 Search for a local minimum. Step number 10 out of a maximum of 174 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 9 10 DE= -1.62D-06 DEPred=-1.13D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 8.4853D-01 1.0391D-01 Trust test= 1.44D+00 RLast= 3.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00170 0.00235 0.00368 0.00468 Eigenvalues --- 0.00743 0.02191 0.02592 0.02918 0.03204 Eigenvalues --- 0.03583 0.03794 0.04319 0.04519 0.04590 Eigenvalues --- 0.05008 0.05088 0.05118 0.05154 0.05250 Eigenvalues --- 0.05413 0.05447 0.05560 0.05578 0.05622 Eigenvalues --- 0.05916 0.06182 0.06218 0.06722 0.06813 Eigenvalues --- 0.06918 0.07197 0.07817 0.08415 0.09094 Eigenvalues --- 0.09588 0.10618 0.11170 0.12506 0.14475 Eigenvalues --- 0.15526 0.15890 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16051 0.16091 0.16318 0.16350 Eigenvalues --- 0.17589 0.22704 0.23632 0.25398 0.25713 Eigenvalues --- 0.26016 0.27675 0.28038 0.28292 0.28812 Eigenvalues --- 0.29119 0.30304 0.31828 0.32037 0.32059 Eigenvalues --- 0.32061 0.32108 0.32141 0.32172 0.32201 Eigenvalues --- 0.32223 0.32235 0.32254 0.32274 0.32331 Eigenvalues --- 0.32530 0.33077 0.33401 0.36096 0.43509 Eigenvalues --- 0.59328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.27604793D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99636 0.48368 -0.62236 -0.18573 0.42663 RFO-DIIS coefs: -0.07729 -0.00644 -0.01477 -0.00009 Iteration 1 RMS(Cart)= 0.00098680 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94351 0.00001 -0.00000 -0.00002 -0.00003 2.94348 R2 2.91747 -0.00002 0.00015 -0.00021 -0.00006 2.91741 R3 2.06144 0.00001 -0.00010 0.00012 0.00002 2.06146 R4 2.06349 -0.00001 -0.00000 -0.00003 -0.00003 2.06346 R5 2.93820 0.00003 0.00015 0.00005 0.00020 2.93841 R6 2.06436 0.00001 -0.00005 0.00006 0.00001 2.06437 R7 2.06176 -0.00000 -0.00001 0.00001 -0.00000 2.06175 R8 2.93571 -0.00000 0.00011 -0.00011 0.00000 2.93571 R9 2.97847 -0.00000 0.00014 -0.00021 -0.00007 2.97840 R10 2.87071 -0.00001 0.00003 -0.00003 -0.00001 2.87070 R11 2.94329 0.00002 0.00019 -0.00003 0.00016 2.94345 R12 2.70979 -0.00009 -0.00029 -0.00001 -0.00030 2.70949 R13 2.06975 0.00000 -0.00018 0.00018 0.00000 2.06975 R14 2.91582 -0.00002 0.00001 -0.00000 0.00000 2.91582 R15 2.06144 0.00001 0.00003 0.00001 0.00004 2.06148 R16 2.06467 -0.00001 -0.00010 0.00008 -0.00002 2.06466 R17 2.94360 -0.00002 0.00022 -0.00024 -0.00002 2.94359 R18 2.06315 0.00002 -0.00014 0.00016 0.00002 2.06317 R19 2.90543 -0.00002 -0.00011 0.00003 -0.00007 2.90536 R20 2.90647 0.00003 0.00012 0.00003 0.00015 2.90662 R21 2.05237 0.00001 -0.00005 0.00006 0.00001 2.05238 R22 2.06600 0.00001 0.00000 0.00003 0.00003 2.06603 R23 2.06815 0.00000 -0.00004 0.00003 -0.00001 2.06814 R24 2.06696 0.00001 0.00003 -0.00001 0.00002 2.06698 R25 2.06556 0.00000 -0.00001 0.00002 0.00001 2.06557 R26 2.05758 -0.00000 -0.00008 0.00006 -0.00002 2.05757 R27 1.81972 -0.00002 0.00019 -0.00020 -0.00002 1.81971 R28 2.06021 0.00001 -0.00002 0.00005 0.00003 2.06024 R29 2.06742 0.00001 -0.00002 0.00005 0.00004 2.06746 R30 2.06578 0.00000 0.00000 -0.00000 -0.00000 2.06578 A1 1.78963 0.00002 0.00008 -0.00007 0.00001 1.78964 A2 1.94809 -0.00001 -0.00024 0.00006 -0.00019 1.94791 A3 1.96500 -0.00000 0.00010 -0.00001 0.00009 1.96509 A4 1.95189 -0.00001 -0.00023 -0.00005 -0.00027 1.95162 A5 1.94617 -0.00001 -0.00004 0.00018 0.00014 1.94631 A6 1.86505 0.00001 0.00031 -0.00011 0.00020 1.86525 A7 1.81976 -0.00001 0.00007 -0.00005 0.00002 1.81978 A8 1.96655 0.00001 -0.00020 0.00010 -0.00010 1.96644 A9 1.94819 0.00001 0.00006 0.00005 0.00011 1.94830 A10 1.94246 -0.00000 -0.00024 -0.00006 -0.00030 1.94216 A11 1.92729 0.00001 0.00003 0.00021 0.00024 1.92753 A12 1.86121 -0.00000 0.00027 -0.00023 0.00004 1.86125 A13 1.81610 0.00001 -0.00033 0.00028 -0.00005 1.81605 A14 1.76763 -0.00001 0.00018 -0.00010 0.00007 1.76770 A15 1.98970 0.00000 -0.00005 0.00003 -0.00001 1.98969 A16 1.79847 -0.00001 -0.00006 0.00002 -0.00005 1.79842 A17 1.99759 -0.00000 0.00007 -0.00006 0.00001 1.99760 A18 2.06181 0.00001 0.00015 -0.00012 0.00002 2.06183 A19 1.80366 -0.00001 -0.00008 -0.00005 -0.00013 1.80353 A20 1.94054 -0.00001 0.00004 -0.00018 -0.00013 1.94040 A21 1.90657 0.00001 -0.00011 0.00023 0.00013 1.90670 A22 1.98187 -0.00001 -0.00001 -0.00008 -0.00009 1.98177 A23 1.94712 0.00001 0.00010 0.00001 0.00011 1.94723 A24 1.88312 0.00000 0.00006 0.00006 0.00012 1.88324 A25 1.80532 0.00000 0.00019 -0.00008 0.00012 1.80544 A26 1.90937 -0.00000 -0.00016 0.00007 -0.00009 1.90928 A27 1.96441 -0.00001 -0.00045 0.00027 -0.00018 1.96423 A28 1.95258 0.00000 0.00003 0.00011 0.00014 1.95271 A29 1.95512 -0.00001 0.00008 -0.00017 -0.00009 1.95503 A30 1.87764 0.00001 0.00029 -0.00018 0.00011 1.87775 A31 1.86361 0.00001 -0.00011 0.00042 0.00032 1.86392 A32 1.79657 -0.00001 -0.00017 -0.00001 -0.00018 1.79639 A33 1.99144 0.00000 0.00032 -0.00021 0.00012 1.99155 A34 1.79186 -0.00001 -0.00004 -0.00005 -0.00009 1.79176 A35 1.98526 -0.00000 0.00004 -0.00008 -0.00004 1.98522 A36 2.01322 0.00000 -0.00010 -0.00003 -0.00012 2.01310 A37 1.62566 0.00002 0.00011 -0.00003 0.00008 1.62573 A38 2.01175 0.00000 0.00017 0.00005 0.00022 2.01197 A39 1.99214 -0.00002 -0.00021 -0.00003 -0.00024 1.99190 A40 1.99106 -0.00003 -0.00011 -0.00014 -0.00025 1.99081 A41 1.98312 -0.00001 -0.00008 0.00005 -0.00003 1.98309 A42 1.85917 0.00003 0.00010 0.00009 0.00019 1.85935 A43 1.98551 -0.00002 -0.00022 0.00015 -0.00007 1.98544 A44 1.92509 -0.00000 -0.00017 0.00018 0.00000 1.92509 A45 1.91583 -0.00002 -0.00011 -0.00004 -0.00015 1.91568 A46 1.86855 0.00001 0.00004 -0.00003 0.00000 1.86855 A47 1.89519 0.00002 0.00049 -0.00029 0.00019 1.89538 A48 1.86958 0.00001 0.00000 0.00003 0.00004 1.86961 A49 1.91720 0.00000 0.00004 0.00005 0.00009 1.91729 A50 1.92835 -0.00003 -0.00027 -0.00001 -0.00028 1.92808 A51 1.99388 -0.00002 -0.00023 0.00010 -0.00013 1.99375 A52 1.86800 0.00001 -0.00006 0.00010 0.00004 1.86803 A53 1.87504 0.00001 0.00039 -0.00015 0.00024 1.87528 A54 1.87636 0.00002 0.00016 -0.00010 0.00006 1.87642 A55 1.89016 -0.00001 -0.00005 0.00009 0.00005 1.89021 A56 1.94824 -0.00001 0.00003 -0.00009 -0.00006 1.94817 A57 1.93409 0.00000 -0.00031 0.00025 -0.00006 1.93404 A58 1.93486 0.00000 -0.00009 0.00010 0.00001 1.93487 A59 1.87301 -0.00000 -0.00011 0.00003 -0.00007 1.87294 A60 1.89505 0.00001 0.00027 -0.00019 0.00008 1.89513 A61 1.87589 0.00000 0.00022 -0.00011 0.00011 1.87600 D1 -0.00485 0.00000 -0.00083 -0.00005 -0.00089 -0.00573 D2 2.10384 -0.00001 -0.00119 -0.00011 -0.00129 2.10255 D3 -2.08559 -0.00000 -0.00094 -0.00030 -0.00123 -2.08683 D4 2.08722 -0.00001 -0.00117 -0.00012 -0.00129 2.08593 D5 -2.08727 -0.00002 -0.00153 -0.00018 -0.00170 -2.08897 D6 0.00648 -0.00001 -0.00128 -0.00037 -0.00164 0.00484 D7 -2.09842 -0.00000 -0.00088 -0.00023 -0.00110 -2.09952 D8 0.01027 -0.00001 -0.00123 -0.00028 -0.00151 0.00876 D9 2.10402 -0.00000 -0.00098 -0.00047 -0.00145 2.10257 D10 -1.25070 0.00001 0.00069 0.00008 0.00076 -1.24994 D11 0.62921 -0.00001 0.00054 0.00016 0.00070 0.62991 D12 2.82363 -0.00001 0.00049 -0.00000 0.00048 2.82412 D13 2.94306 0.00001 0.00104 0.00007 0.00111 2.94417 D14 -1.46021 0.00000 0.00089 0.00016 0.00105 -1.45917 D15 0.73421 0.00000 0.00084 -0.00001 0.00083 0.73504 D16 0.85591 0.00001 0.00083 0.00011 0.00094 0.85685 D17 2.73582 -0.00000 0.00068 0.00020 0.00088 2.73670 D18 -1.35294 -0.00000 0.00063 0.00003 0.00066 -1.35228 D19 1.25389 -0.00000 0.00069 0.00001 0.00071 1.25460 D20 -0.60819 0.00001 0.00080 -0.00005 0.00075 -0.60744 D21 -2.84150 0.00000 0.00051 0.00016 0.00067 -2.84083 D22 -0.87081 -0.00000 0.00102 -0.00004 0.00098 -0.86983 D23 -2.73289 0.00001 0.00112 -0.00010 0.00102 -2.73186 D24 1.31698 0.00000 0.00084 0.00011 0.00095 1.31793 D25 -2.93442 -0.00000 0.00081 0.00016 0.00097 -2.93346 D26 1.48668 0.00001 0.00092 0.00009 0.00101 1.48769 D27 -0.74663 0.00000 0.00063 0.00030 0.00094 -0.74570 D28 -1.27773 -0.00001 0.00023 -0.00001 0.00022 -1.27751 D29 2.87327 0.00001 0.00028 0.00021 0.00048 2.87376 D30 0.79692 0.00001 0.00025 0.00009 0.00034 0.79726 D31 0.56121 -0.00002 0.00030 -0.00003 0.00027 0.56148 D32 -1.57097 -0.00000 0.00034 0.00019 0.00053 -1.57044 D33 2.63586 -0.00000 0.00032 0.00007 0.00039 2.63625 D34 2.82269 -0.00001 0.00049 -0.00021 0.00027 2.82296 D35 0.69051 0.00000 0.00053 0.00000 0.00053 0.69104 D36 -1.38584 0.00000 0.00051 -0.00012 0.00039 -1.38546 D37 0.95132 -0.00000 -0.00042 0.00015 -0.00027 0.95105 D38 3.02021 -0.00002 -0.00043 -0.00002 -0.00044 3.01977 D39 -1.10245 0.00000 -0.00032 0.00012 -0.00020 -1.10266 D40 -0.92459 -0.00000 -0.00011 -0.00012 -0.00022 -0.92481 D41 1.14430 -0.00002 -0.00011 -0.00028 -0.00039 1.14391 D42 -2.97836 0.00000 -0.00001 -0.00015 -0.00015 -2.97852 D43 3.13713 0.00000 -0.00025 0.00003 -0.00022 3.13691 D44 -1.07717 -0.00002 -0.00025 -0.00013 -0.00039 -1.07756 D45 1.08335 0.00000 -0.00015 0.00000 -0.00015 1.08320 D46 -3.12710 -0.00000 -0.00093 0.00059 -0.00034 -3.12745 D47 -1.04049 -0.00001 -0.00126 0.00074 -0.00051 -1.04100 D48 1.04097 -0.00000 -0.00123 0.00082 -0.00041 1.04056 D49 -1.03903 0.00001 -0.00136 0.00094 -0.00042 -1.03944 D50 1.04759 0.00000 -0.00168 0.00109 -0.00059 1.04700 D51 3.12905 0.00001 -0.00166 0.00117 -0.00048 3.12857 D52 1.08368 0.00000 -0.00126 0.00080 -0.00045 1.08323 D53 -3.11289 -0.00000 -0.00158 0.00095 -0.00062 -3.11351 D54 -1.03143 -0.00000 -0.00156 0.00104 -0.00052 -1.03194 D55 0.05153 0.00001 -0.00040 0.00012 -0.00028 0.05125 D56 -2.03164 0.00001 -0.00046 0.00000 -0.00046 -2.03210 D57 2.16523 0.00000 -0.00042 0.00001 -0.00041 2.16482 D58 2.15580 -0.00000 -0.00041 -0.00016 -0.00058 2.15522 D59 0.07263 -0.00001 -0.00047 -0.00028 -0.00075 0.07188 D60 -2.01368 -0.00001 -0.00044 -0.00027 -0.00071 -2.01439 D61 -1.99483 0.00000 -0.00028 -0.00013 -0.00041 -1.99524 D62 2.20518 -0.00000 -0.00033 -0.00025 -0.00058 2.20460 D63 0.11886 -0.00001 -0.00030 -0.00024 -0.00054 0.11833 D64 -2.98904 -0.00001 0.00005 -0.00012 -0.00007 -2.98911 D65 1.26895 0.00001 0.00014 0.00011 0.00025 1.26920 D66 -0.89869 -0.00000 -0.00002 0.00010 0.00008 -0.89861 D67 1.22705 -0.00002 0.00018 -0.00007 0.00010 1.22715 D68 -0.65620 -0.00001 0.00041 -0.00018 0.00023 -0.65597 D69 -2.84361 -0.00000 0.00054 -0.00007 0.00047 -2.84314 D70 -3.00294 -0.00001 0.00011 0.00002 0.00013 -3.00281 D71 1.39700 -0.00001 0.00035 -0.00009 0.00025 1.39725 D72 -0.79041 0.00000 0.00047 0.00002 0.00049 -0.78992 D73 -0.89292 -0.00001 0.00056 -0.00026 0.00030 -0.89262 D74 -2.77617 0.00000 0.00080 -0.00037 0.00043 -2.77574 D75 1.31961 0.00001 0.00092 -0.00025 0.00067 1.32028 D76 -0.97377 0.00000 -0.00003 -0.00026 -0.00029 -0.97406 D77 -3.05979 -0.00000 -0.00025 -0.00025 -0.00050 -3.06029 D78 1.08755 -0.00001 -0.00023 -0.00030 -0.00053 1.08702 D79 0.96012 0.00001 -0.00021 0.00018 -0.00004 0.96008 D80 -1.12590 0.00000 -0.00044 0.00018 -0.00025 -1.12615 D81 3.02144 -0.00000 -0.00042 0.00014 -0.00028 3.02116 D82 3.12915 0.00000 -0.00025 0.00002 -0.00022 3.12893 D83 1.04313 -0.00000 -0.00047 0.00003 -0.00044 1.04269 D84 -1.09271 -0.00001 -0.00046 -0.00001 -0.00047 -1.09318 D85 -0.85503 -0.00001 -0.00186 -0.00061 -0.00247 -0.85750 D86 1.24470 -0.00001 -0.00209 -0.00042 -0.00251 1.24219 D87 -2.98242 -0.00001 -0.00226 -0.00030 -0.00256 -2.98498 D88 0.99676 0.00000 -0.00168 -0.00071 -0.00239 0.99437 D89 3.09649 0.00000 -0.00191 -0.00052 -0.00244 3.09406 D90 -1.13062 -0.00000 -0.00208 -0.00040 -0.00248 -1.13310 D91 -3.08407 -0.00000 -0.00179 -0.00068 -0.00246 -3.08653 D92 -0.98434 -0.00000 -0.00202 -0.00049 -0.00251 -0.98684 D93 1.07173 -0.00001 -0.00218 -0.00037 -0.00255 1.06918 D94 3.00861 0.00000 -0.00216 -0.00021 -0.00237 3.00624 D95 -1.21764 -0.00000 -0.00237 -0.00006 -0.00243 -1.22007 D96 0.90051 -0.00001 -0.00253 -0.00013 -0.00266 0.89785 D97 1.17311 -0.00001 -0.00212 -0.00018 -0.00230 1.17081 D98 -3.05313 -0.00001 -0.00234 -0.00003 -0.00237 -3.05550 D99 -0.93499 -0.00002 -0.00250 -0.00010 -0.00259 -0.93758 D100 -1.03401 0.00001 -0.00200 -0.00010 -0.00210 -1.03612 D101 1.02293 0.00001 -0.00222 0.00005 -0.00217 1.02076 D102 3.14107 0.00000 -0.00238 -0.00001 -0.00239 3.13868 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005240 0.001800 NO RMS Displacement 0.000987 0.001200 YES Predicted change in Energy=-1.890071D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006456 -0.025461 -0.022654 2 6 0 0.010530 0.005621 1.534567 3 6 0 1.521508 -0.004357 1.901550 4 6 0 2.014993 1.414736 1.506529 5 6 0 2.045046 1.364286 -0.049971 6 6 0 1.496780 -0.041138 -0.373995 7 6 0 2.110297 -0.916507 0.759005 8 6 0 3.644384 -1.009614 0.718283 9 1 0 4.142477 -0.045342 0.758745 10 1 0 4.011401 -1.595980 1.564908 11 1 0 3.959593 -1.527309 -0.192966 12 6 0 1.584327 -2.361817 0.774511 13 1 0 1.926196 -2.891132 -0.119553 14 1 0 1.979638 -2.903231 1.637857 15 1 0 0.498940 -2.442095 0.806369 16 1 0 1.713598 -0.373909 -1.390972 17 1 0 3.071677 1.490100 -0.396717 18 1 0 1.443359 2.153856 -0.506326 19 8 0 3.290483 1.702035 2.095064 20 1 0 3.492452 2.630809 1.940610 21 1 0 1.300252 2.160095 1.871482 22 6 0 1.804644 -0.389885 3.343387 23 1 0 2.872542 -0.370660 3.562084 24 1 0 1.318279 0.305137 4.034290 25 1 0 1.422449 -1.390685 3.560953 26 1 0 -0.490962 0.885720 1.943603 27 1 0 -0.490558 -0.865323 1.959677 28 1 0 -0.520565 -0.910004 -0.401193 29 1 0 -0.509518 0.842368 -0.454070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557623 0.000000 3 C 2.457169 1.554937 0.000000 4 C 2.915274 2.450359 1.553511 0.000000 5 C 2.478065 2.914787 2.440432 1.557607 0.000000 6 C 1.543828 2.419448 2.275976 2.434026 1.542986 7 C 2.426024 2.420916 1.576101 2.450014 2.420891 8 C 3.853074 3.860300 2.630069 3.025512 2.963697 9 H 4.221922 4.204460 2.859574 2.686484 2.653354 10 H 4.596744 4.309641 2.974249 3.612958 3.903531 11 H 4.244301 4.574859 3.556773 3.914765 3.470916 12 C 2.936771 2.942666 2.613767 3.870876 3.843940 13 H 3.457832 3.846696 3.547125 4.603534 4.257646 14 H 3.870843 3.514182 2.946674 4.320108 4.589634 15 H 2.604385 2.600025 2.861404 4.202831 4.196701 16 H 2.225376 3.406356 3.318760 3.418421 2.220240 17 H 3.451340 3.912052 3.149358 2.178211 1.090886 18 H 2.661828 3.291376 3.234480 2.219155 1.092570 19 O 4.282380 3.734979 2.465460 1.433802 2.503270 20 H 4.811708 4.379528 3.290934 1.962179 2.767937 21 H 3.173624 2.533506 2.175940 1.095265 2.209074 22 C 3.839676 2.578197 1.519109 2.583593 3.827504 23 H 4.610655 3.527538 2.171830 2.854529 4.091666 24 H 4.280539 2.836994 2.164641 2.847138 4.281492 25 H 4.092413 2.837152 2.164564 3.527344 4.584350 26 H 2.220622 1.092419 2.200919 2.598211 3.261088 27 H 2.206662 1.091032 2.189304 3.417864 3.929266 28 H 1.090879 2.206263 3.208252 3.933557 3.446464 29 H 1.091934 2.219295 3.223501 3.247262 2.638465 6 7 8 9 10 6 C 0.000000 7 C 1.557678 0.000000 8 C 2.596771 1.537450 0.000000 9 H 2.877991 2.211037 1.086073 0.000000 10 H 3.535561 2.173789 1.093297 1.752586 0.000000 11 H 2.882173 2.167770 1.094413 1.770714 1.759978 12 C 2.590807 1.538118 2.464843 3.451150 2.664942 13 H 2.893373 2.169079 2.682209 3.712389 2.977063 14 H 3.531611 2.176356 2.683799 3.690290 2.417082 15 H 2.855440 2.219490 3.457395 4.361429 3.691703 16 H 1.091783 2.252595 2.929337 3.260168 3.938347 17 H 2.196704 2.837552 2.796389 2.199838 3.775572 18 H 2.199628 3.387181 4.043726 3.704337 4.994609 19 O 3.514580 3.167752 3.061669 2.359019 3.417264 20 H 4.059483 3.986226 3.843156 2.996852 4.275068 21 H 3.150590 3.370349 4.107540 3.765685 4.642458 22 C 3.746375 2.655142 3.264947 3.502077 3.080167 23 H 4.182586 2.955709 3.015163 3.094717 2.605210 24 H 4.425466 3.584299 4.258549 4.339139 4.118859 25 H 4.160603 2.923849 3.628083 4.130481 3.275517 26 H 3.190837 3.379029 4.711135 4.872322 5.154950 27 H 3.174085 2.865079 4.319679 4.855885 4.577918 28 H 2.196667 2.875332 4.313925 4.882321 4.987467 29 H 2.193679 3.380624 4.696718 4.888764 5.519105 11 12 13 14 15 11 H 0.000000 12 C 2.697092 0.000000 13 H 2.449511 1.093800 0.000000 14 H 3.027424 1.093053 1.758264 0.000000 15 H 3.716399 1.088818 1.759553 1.759684 0.000000 16 H 2.794645 2.942416 2.828095 3.955004 3.252860 17 H 3.151930 4.291999 4.536975 4.963204 4.850624 18 H 4.469966 4.695926 5.082778 5.518990 4.872152 19 O 4.013908 4.601057 5.278541 4.809972 5.160161 20 H 4.696841 5.470562 6.098300 5.745073 5.998498 21 H 4.993094 4.661731 5.465430 5.114041 4.791317 22 C 4.294570 3.245947 4.273518 3.042427 3.514667 23 H 4.076753 3.659886 4.561008 3.303610 4.185546 24 H 5.310753 4.220140 5.276373 4.058807 4.317184 25 H 4.532954 2.955260 4.006398 2.509293 3.089671 26 H 5.495004 4.027418 4.935978 4.533597 3.653431 27 H 4.987578 2.819443 3.777274 3.218463 2.189848 28 H 4.527276 2.814358 3.160827 3.792320 2.201112 29 H 5.065224 4.020000 4.470305 4.959997 3.659698 16 17 18 19 20 16 H 0.000000 17 H 2.511464 0.000000 18 H 2.691695 1.761818 0.000000 19 O 4.352995 2.510332 3.222304 0.000000 20 H 4.826188 2.634647 3.227036 0.962948 0.000000 21 H 4.151583 2.954922 2.382118 2.054465 2.243233 22 C 4.735261 4.373567 4.628330 2.853446 3.733775 23 H 5.086839 4.378834 4.996770 2.573497 3.467317 24 H 5.481866 4.910434 4.904141 3.098630 3.810416 25 H 5.063612 5.165465 5.395088 3.899141 4.804461 26 H 4.191198 4.305202 3.369260 3.871516 4.348900 27 H 4.040624 4.877512 4.351626 4.572300 5.299780 28 H 2.501709 4.320268 3.640781 5.251489 5.841721 29 H 2.701733 3.639753 2.352969 4.655870 4.994876 21 22 23 24 25 21 H 0.000000 22 C 2.987192 0.000000 23 H 3.425633 1.090232 0.000000 24 H 2.849375 1.094054 1.759379 0.000000 25 H 3.934119 1.093165 1.772914 1.763721 0.000000 26 H 2.199472 2.975966 3.938418 2.825138 3.385113 27 H 3.516807 2.721882 3.758037 2.990968 2.549449 28 H 4.231540 4.438355 5.245153 4.952921 4.439027 29 H 3.227981 4.614593 5.388809 4.875945 4.983918 26 27 28 29 26 H 0.000000 27 H 1.751117 0.000000 28 H 2.953569 2.361483 0.000000 29 H 2.398136 2.956813 1.753205 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377806 1.618858 0.286471 2 6 0 -0.707606 0.849976 1.463689 3 6 0 0.197383 -0.204886 0.766487 4 6 0 1.363051 0.632274 0.171697 5 6 0 0.702156 1.361292 -1.035733 6 6 0 -0.775358 0.924229 -0.953670 7 6 0 -0.666985 -0.562579 -0.501984 8 6 0 0.019439 -1.480622 -1.526567 9 1 0 1.020170 -1.159511 -1.800393 10 1 0 0.105788 -2.495293 -1.128717 11 1 0 -0.588370 -1.541259 -2.434659 12 6 0 -2.024458 -1.208241 -0.176107 13 1 0 -2.620609 -1.300285 -1.088538 14 1 0 -1.882819 -2.218272 0.217011 15 1 0 -2.619947 -0.655181 0.548492 16 1 0 -1.335568 1.092945 -1.875456 17 1 0 1.173601 1.029035 -1.961679 18 1 0 0.811767 2.446949 -0.980556 19 8 0 2.465964 -0.205586 -0.198932 20 1 0 3.210475 0.359484 -0.430597 21 1 0 1.718528 1.342863 0.925557 22 6 0 0.637927 -1.338975 1.676133 23 1 0 1.280845 -2.047084 1.152832 24 1 0 1.203896 -0.954913 2.530024 25 1 0 -0.226385 -1.879280 2.071158 26 1 0 -0.124087 1.503994 2.115720 27 1 0 -1.448166 0.358199 2.096208 28 1 0 -2.464532 1.527906 0.314246 29 1 0 -1.148745 2.686430 0.298311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3959883 1.1577908 1.0848548 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.3269841326 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 2.90D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262138/Gau-1490.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000070 -0.000195 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) = -467.260089130 A.U. after 7 cycles NFock= 7 Conv=0.58D-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 0.000034436 0.000024107 -0.000015550 2 6 -0.000010653 -0.000003068 -0.000005639 3 6 0.000011913 0.000000817 0.000022959 4 6 -0.000009206 -0.000012481 0.000000505 5 6 -0.000004299 -0.000002899 -0.000007384 6 6 -0.000014850 -0.000009238 0.000017203 7 6 0.000000505 0.000014475 -0.000010127 8 6 -0.000003744 -0.000012252 0.000001495 9 1 -0.000001759 -0.000007484 -0.000000269 10 1 0.000001556 0.000001391 -0.000000129 11 1 -0.000002269 -0.000002497 -0.000002342 12 6 0.000005654 -0.000012652 0.000004405 13 1 -0.000001993 0.000000495 0.000001191 14 1 0.000000708 0.000003630 0.000000288 15 1 0.000007307 -0.000000911 0.000003496 16 1 0.000001376 -0.000000454 -0.000008884 17 1 -0.000008766 -0.000001723 -0.000004315 18 1 -0.000003019 -0.000000191 -0.000005397 19 8 -0.000000722 0.000011003 0.000001145 20 1 -0.000001242 -0.000011633 -0.000000918 21 1 0.000002752 0.000002814 -0.000000105 22 6 -0.000002863 0.000004744 -0.000013761 23 1 0.000000428 0.000001931 -0.000000248 24 1 -0.000002777 -0.000004410 0.000005955 25 1 0.000002691 0.000001024 0.000005491 26 1 0.000002137 0.000005794 0.000003704 27 1 -0.000003007 0.000010453 0.000007420 28 1 0.000007447 0.000000804 -0.000003058 29 1 -0.000007743 -0.000001590 0.000002868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034436 RMS 0.000008161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026724 RMS 0.000005039 Search for a local minimum. Step number 11 out of a maximum of 174 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 9 10 11 DE= -2.27D-07 DEPred=-1.89D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.22D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00162 0.00235 0.00376 0.00443 Eigenvalues --- 0.00793 0.02187 0.02589 0.02918 0.03128 Eigenvalues --- 0.03545 0.03823 0.04309 0.04538 0.04661 Eigenvalues --- 0.04975 0.05038 0.05130 0.05196 0.05325 Eigenvalues --- 0.05429 0.05452 0.05564 0.05584 0.05622 Eigenvalues --- 0.05939 0.06172 0.06224 0.06725 0.06833 Eigenvalues --- 0.06943 0.07252 0.07802 0.08421 0.09131 Eigenvalues --- 0.09383 0.10656 0.11163 0.12472 0.14661 Eigenvalues --- 0.15327 0.15856 0.16000 0.16001 0.16002 Eigenvalues --- 0.16013 0.16053 0.16136 0.16290 0.16389 Eigenvalues --- 0.17612 0.23431 0.23729 0.25004 0.25635 Eigenvalues --- 0.26019 0.27736 0.28042 0.28304 0.28957 Eigenvalues --- 0.29113 0.30296 0.31832 0.32058 0.32060 Eigenvalues --- 0.32077 0.32113 0.32160 0.32201 0.32211 Eigenvalues --- 0.32227 0.32244 0.32256 0.32276 0.32331 Eigenvalues --- 0.32513 0.33118 0.33633 0.35062 0.44308 Eigenvalues --- 0.59456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.92084758D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31364 -0.15848 -0.27688 -0.03564 0.29852 RFO-DIIS coefs: -0.07393 -0.03176 -0.02232 -0.01127 -0.00188 Iteration 1 RMS(Cart)= 0.00031974 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94348 0.00001 0.00001 0.00003 0.00004 2.94352 R2 2.91741 -0.00003 -0.00012 -0.00003 -0.00015 2.91726 R3 2.06146 -0.00000 0.00013 -0.00013 -0.00001 2.06145 R4 2.06346 0.00000 0.00006 -0.00007 -0.00000 2.06345 R5 2.93841 0.00000 0.00016 -0.00009 0.00007 2.93847 R6 2.06437 0.00000 0.00009 -0.00008 0.00002 2.06439 R7 2.06175 -0.00000 0.00008 -0.00009 -0.00001 2.06174 R8 2.93571 -0.00001 0.00003 -0.00007 -0.00004 2.93567 R9 2.97840 0.00002 0.00000 0.00003 0.00004 2.97844 R10 2.87070 -0.00000 0.00001 -0.00003 -0.00002 2.87068 R11 2.94345 0.00001 0.00007 -0.00000 0.00006 2.94351 R12 2.70949 -0.00000 -0.00007 0.00002 -0.00005 2.70944 R13 2.06975 0.00000 0.00013 -0.00012 0.00001 2.06976 R14 2.91582 -0.00001 -0.00005 0.00001 -0.00004 2.91578 R15 2.06148 -0.00001 0.00008 -0.00009 -0.00002 2.06146 R16 2.06466 0.00000 0.00011 -0.00010 0.00001 2.06467 R17 2.94359 0.00001 -0.00004 0.00003 -0.00001 2.94357 R18 2.06317 0.00001 0.00016 -0.00013 0.00004 2.06321 R19 2.90536 -0.00000 0.00003 -0.00005 -0.00002 2.90534 R20 2.90662 0.00000 0.00011 -0.00007 0.00003 2.90665 R21 2.05238 -0.00001 0.00006 -0.00008 -0.00002 2.05236 R22 2.06603 -0.00000 0.00012 -0.00012 -0.00000 2.06603 R23 2.06814 0.00000 0.00006 -0.00005 0.00001 2.06815 R24 2.06698 -0.00000 0.00009 -0.00009 -0.00000 2.06698 R25 2.06557 -0.00000 0.00009 -0.00010 -0.00001 2.06556 R26 2.05757 -0.00001 0.00003 -0.00005 -0.00002 2.05754 R27 1.81971 -0.00001 -0.00009 0.00006 -0.00003 1.81968 R28 2.06024 0.00000 0.00012 -0.00012 0.00000 2.06024 R29 2.06746 0.00000 0.00014 -0.00013 0.00001 2.06747 R30 2.06578 0.00000 0.00005 -0.00005 0.00000 2.06578 A1 1.78964 0.00001 -0.00003 0.00005 0.00002 1.78967 A2 1.94791 -0.00000 -0.00002 0.00001 -0.00000 1.94790 A3 1.96509 -0.00000 0.00002 -0.00003 -0.00001 1.96508 A4 1.95162 -0.00001 -0.00020 0.00006 -0.00014 1.95148 A5 1.94631 0.00000 0.00011 0.00000 0.00012 1.94643 A6 1.86525 0.00000 0.00010 -0.00009 0.00001 1.86526 A7 1.81978 -0.00001 0.00001 -0.00002 -0.00001 1.81977 A8 1.96644 0.00000 -0.00006 0.00003 -0.00003 1.96641 A9 1.94830 0.00001 0.00005 0.00008 0.00013 1.94843 A10 1.94216 0.00000 -0.00020 0.00007 -0.00013 1.94203 A11 1.92753 0.00000 0.00022 -0.00013 0.00009 1.92761 A12 1.86125 -0.00000 -0.00001 -0.00004 -0.00004 1.86121 A13 1.81605 -0.00001 -0.00003 -0.00012 -0.00015 1.81590 A14 1.76770 0.00000 0.00000 0.00004 0.00004 1.76775 A15 1.98969 0.00001 0.00008 -0.00004 0.00004 1.98973 A16 1.79842 0.00000 -0.00004 0.00001 -0.00003 1.79839 A17 1.99760 0.00000 0.00002 0.00004 0.00006 1.99766 A18 2.06183 -0.00000 -0.00005 0.00005 0.00000 2.06184 A19 1.80353 0.00000 -0.00005 0.00006 0.00000 1.80353 A20 1.94040 -0.00000 -0.00000 -0.00004 -0.00004 1.94036 A21 1.90670 0.00000 0.00004 -0.00001 0.00004 1.90674 A22 1.98177 0.00000 -0.00001 0.00004 0.00002 1.98180 A23 1.94723 -0.00000 0.00008 -0.00007 0.00001 1.94724 A24 1.88324 -0.00000 -0.00005 0.00003 -0.00003 1.88321 A25 1.80544 -0.00000 0.00003 -0.00001 0.00002 1.80545 A26 1.90928 0.00000 0.00001 0.00005 0.00006 1.90934 A27 1.96423 0.00000 0.00001 -0.00001 -0.00000 1.96423 A28 1.95271 -0.00000 -0.00004 0.00003 -0.00001 1.95270 A29 1.95503 -0.00000 -0.00008 0.00002 -0.00006 1.95497 A30 1.87775 -0.00000 0.00007 -0.00007 -0.00001 1.87775 A31 1.86392 -0.00001 0.00007 -0.00015 -0.00008 1.86384 A32 1.79639 0.00001 0.00005 -0.00004 0.00001 1.79640 A33 1.99155 0.00000 0.00001 0.00001 0.00002 1.99157 A34 1.79176 0.00001 -0.00000 0.00005 0.00004 1.79180 A35 1.98522 0.00000 -0.00006 0.00003 -0.00003 1.98520 A36 2.01310 -0.00000 -0.00006 0.00008 0.00002 2.01312 A37 1.62573 -0.00001 0.00001 0.00002 0.00003 1.62576 A38 2.01197 0.00001 0.00011 0.00001 0.00013 2.01210 A39 1.99190 0.00000 -0.00010 0.00004 -0.00005 1.99184 A40 1.99081 0.00000 -0.00007 0.00004 -0.00004 1.99077 A41 1.98309 0.00001 0.00005 0.00005 0.00010 1.98318 A42 1.85935 -0.00002 0.00000 -0.00014 -0.00014 1.85922 A43 1.98544 0.00000 -0.00001 0.00002 0.00000 1.98544 A44 1.92509 0.00000 0.00001 0.00001 0.00002 1.92512 A45 1.91568 -0.00000 -0.00009 0.00004 -0.00005 1.91563 A46 1.86855 -0.00000 0.00002 -0.00003 -0.00001 1.86854 A47 1.89538 0.00000 0.00008 -0.00005 0.00003 1.89541 A48 1.86961 0.00000 0.00001 0.00001 0.00001 1.86963 A49 1.91729 -0.00000 0.00006 -0.00004 0.00002 1.91731 A50 1.92808 -0.00001 -0.00017 0.00008 -0.00009 1.92799 A51 1.99375 0.00000 -0.00003 0.00003 0.00000 1.99375 A52 1.86803 0.00000 0.00002 -0.00000 0.00002 1.86805 A53 1.87528 -0.00000 0.00009 -0.00004 0.00004 1.87533 A54 1.87642 0.00000 0.00005 -0.00004 0.00001 1.87643 A55 1.89021 -0.00000 0.00007 -0.00009 -0.00002 1.89019 A56 1.94817 -0.00000 -0.00005 0.00001 -0.00004 1.94814 A57 1.93404 0.00001 0.00005 0.00002 0.00007 1.93411 A58 1.93487 0.00001 0.00003 0.00001 0.00004 1.93491 A59 1.87294 -0.00000 -0.00002 0.00001 -0.00000 1.87293 A60 1.89513 -0.00000 -0.00001 -0.00002 -0.00002 1.89511 A61 1.87600 -0.00001 -0.00001 -0.00004 -0.00005 1.87595 D1 -0.00573 0.00000 -0.00022 -0.00005 -0.00027 -0.00600 D2 2.10255 0.00000 -0.00049 0.00004 -0.00044 2.10211 D3 -2.08683 0.00000 -0.00051 0.00008 -0.00043 -2.08726 D4 2.08593 -0.00000 -0.00048 0.00006 -0.00042 2.08551 D5 -2.08897 -0.00000 -0.00075 0.00016 -0.00060 -2.08957 D6 0.00484 -0.00000 -0.00077 0.00019 -0.00058 0.00425 D7 -2.09952 -0.00000 -0.00034 -0.00007 -0.00041 -2.09994 D8 0.00876 -0.00001 -0.00062 0.00002 -0.00059 0.00817 D9 2.10257 -0.00000 -0.00064 0.00006 -0.00058 2.10199 D10 -1.24994 -0.00001 0.00013 0.00002 0.00016 -1.24978 D11 0.62991 -0.00000 0.00017 0.00001 0.00018 0.63009 D12 2.82412 0.00000 0.00015 0.00009 0.00023 2.82435 D13 2.94417 -0.00001 0.00027 -0.00006 0.00021 2.94438 D14 -1.45917 -0.00000 0.00031 -0.00007 0.00024 -1.45893 D15 0.73504 0.00000 0.00028 0.00001 0.00029 0.73533 D16 0.85685 -0.00000 0.00020 0.00001 0.00021 0.85706 D17 2.73670 0.00000 0.00024 -0.00000 0.00024 2.73694 D18 -1.35228 0.00000 0.00021 0.00008 0.00029 -1.35199 D19 1.25460 -0.00000 0.00016 0.00006 0.00022 1.25482 D20 -0.60744 -0.00000 0.00021 0.00007 0.00028 -0.60716 D21 -2.84083 -0.00000 0.00022 0.00000 0.00022 -2.84061 D22 -0.86983 -0.00000 0.00034 -0.00001 0.00033 -0.86950 D23 -2.73186 0.00000 0.00039 -0.00000 0.00039 -2.73148 D24 1.31793 0.00000 0.00039 -0.00007 0.00033 1.31826 D25 -2.93346 0.00000 0.00033 0.00008 0.00041 -2.93305 D26 1.48769 0.00000 0.00038 0.00008 0.00047 1.48816 D27 -0.74570 0.00000 0.00039 0.00002 0.00041 -0.74529 D28 -1.27751 -0.00000 0.00014 -0.00002 0.00012 -1.27739 D29 2.87376 -0.00000 0.00019 -0.00007 0.00012 2.87387 D30 0.79726 0.00000 0.00023 -0.00007 0.00015 0.79741 D31 0.56148 -0.00000 0.00012 -0.00001 0.00012 0.56159 D32 -1.57044 -0.00000 0.00017 -0.00006 0.00011 -1.57033 D33 2.63625 0.00000 0.00021 -0.00006 0.00015 2.63639 D34 2.82296 -0.00000 0.00005 0.00009 0.00014 2.82310 D35 0.69104 -0.00000 0.00010 0.00004 0.00013 0.69118 D36 -1.38546 -0.00000 0.00013 0.00004 0.00017 -1.38529 D37 0.95105 -0.00001 -0.00014 -0.00004 -0.00017 0.95088 D38 3.01977 -0.00000 -0.00018 0.00003 -0.00016 3.01961 D39 -1.10266 -0.00001 -0.00017 -0.00011 -0.00028 -1.10294 D40 -0.92481 0.00000 -0.00010 0.00008 -0.00002 -0.92483 D41 1.14391 0.00001 -0.00014 0.00014 -0.00000 1.14391 D42 -2.97852 -0.00000 -0.00013 -0.00000 -0.00013 -2.97865 D43 3.13691 -0.00000 -0.00006 -0.00002 -0.00008 3.13682 D44 -1.07756 0.00000 -0.00011 0.00004 -0.00007 -1.07763 D45 1.08320 -0.00001 -0.00009 -0.00010 -0.00019 1.08301 D46 -3.12745 0.00000 0.00039 0.00023 0.00062 -3.12682 D47 -1.04100 0.00001 0.00037 0.00027 0.00064 -1.04036 D48 1.04056 0.00001 0.00041 0.00024 0.00065 1.04121 D49 -1.03944 -0.00000 0.00043 0.00007 0.00050 -1.03894 D50 1.04700 -0.00000 0.00041 0.00011 0.00052 1.04752 D51 3.12857 -0.00000 0.00045 0.00008 0.00053 3.12909 D52 1.08323 0.00000 0.00035 0.00017 0.00052 1.08376 D53 -3.11351 0.00000 0.00034 0.00020 0.00054 -3.11297 D54 -1.03194 0.00000 0.00038 0.00017 0.00055 -1.03140 D55 0.05125 -0.00000 -0.00012 -0.00006 -0.00018 0.05107 D56 -2.03210 0.00000 -0.00010 -0.00011 -0.00021 -2.03231 D57 2.16482 -0.00000 -0.00019 -0.00004 -0.00024 2.16458 D58 2.15522 -0.00000 -0.00017 -0.00005 -0.00022 2.15501 D59 0.07188 0.00000 -0.00015 -0.00010 -0.00025 0.07163 D60 -2.01439 -0.00000 -0.00024 -0.00004 -0.00028 -2.01467 D61 -1.99524 -0.00000 -0.00018 -0.00005 -0.00023 -1.99547 D62 2.20460 -0.00000 -0.00016 -0.00010 -0.00026 2.20434 D63 0.11833 -0.00000 -0.00025 -0.00003 -0.00029 0.11804 D64 -2.98911 0.00000 -0.00069 0.00004 -0.00065 -2.98976 D65 1.26920 -0.00000 -0.00061 -0.00003 -0.00064 1.26856 D66 -0.89861 -0.00000 -0.00067 0.00002 -0.00065 -0.89925 D67 1.22715 0.00001 0.00015 0.00003 0.00018 1.22733 D68 -0.65597 -0.00000 0.00007 0.00010 0.00017 -0.65580 D69 -2.84314 -0.00000 0.00018 -0.00005 0.00013 -2.84301 D70 -3.00281 0.00001 0.00016 0.00009 0.00025 -3.00256 D71 1.39725 0.00000 0.00008 0.00016 0.00025 1.39749 D72 -0.78992 -0.00000 0.00019 0.00002 0.00020 -0.78971 D73 -0.89262 0.00000 0.00016 0.00004 0.00020 -0.89242 D74 -2.77574 -0.00000 0.00008 0.00011 0.00019 -2.77555 D75 1.32028 -0.00000 0.00019 -0.00004 0.00015 1.32043 D76 -0.97406 0.00001 -0.00007 0.00005 -0.00002 -0.97408 D77 -3.06029 -0.00000 -0.00018 0.00001 -0.00017 -3.06046 D78 1.08702 0.00001 -0.00017 0.00013 -0.00004 1.08699 D79 0.96008 -0.00000 0.00002 -0.00010 -0.00009 0.96000 D80 -1.12615 -0.00001 -0.00009 -0.00014 -0.00023 -1.12639 D81 3.02116 -0.00000 -0.00007 -0.00003 -0.00010 3.02106 D82 3.12893 0.00000 -0.00009 0.00002 -0.00008 3.12885 D83 1.04269 -0.00001 -0.00020 -0.00003 -0.00022 1.04247 D84 -1.09318 0.00000 -0.00018 0.00009 -0.00009 -1.09327 D85 -0.85750 -0.00000 -0.00036 -0.00009 -0.00045 -0.85795 D86 1.24219 -0.00000 -0.00034 -0.00010 -0.00045 1.24174 D87 -2.98498 -0.00000 -0.00039 -0.00006 -0.00045 -2.98543 D88 0.99437 -0.00000 -0.00033 -0.00002 -0.00036 0.99401 D89 3.09406 -0.00000 -0.00031 -0.00004 -0.00035 3.09371 D90 -1.13310 -0.00000 -0.00036 0.00000 -0.00036 -1.13346 D91 -3.08653 0.00000 -0.00032 -0.00004 -0.00036 -3.08689 D92 -0.98684 0.00000 -0.00030 -0.00006 -0.00036 -0.98720 D93 1.06918 0.00000 -0.00035 -0.00001 -0.00036 1.06882 D94 3.00624 -0.00000 -0.00066 -0.00000 -0.00066 3.00558 D95 -1.22007 -0.00000 -0.00070 0.00002 -0.00069 -1.22076 D96 0.89785 -0.00000 -0.00080 0.00006 -0.00074 0.89712 D97 1.17081 -0.00000 -0.00064 -0.00009 -0.00073 1.17008 D98 -3.05550 -0.00000 -0.00069 -0.00006 -0.00075 -3.05625 D99 -0.93758 -0.00000 -0.00078 -0.00002 -0.00080 -0.93838 D100 -1.03612 0.00000 -0.00058 -0.00006 -0.00065 -1.03676 D101 1.02076 0.00000 -0.00063 -0.00004 -0.00067 1.02009 D102 3.13868 -0.00000 -0.00072 -0.00000 -0.00072 3.13796 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001658 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-2.572082D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5438 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5549 -DE/DX = 0.0 ! ! R6 R(2,26) 1.0924 -DE/DX = 0.0 ! ! R7 R(2,27) 1.091 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5535 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5761 -DE/DX = 0.0 ! ! R10 R(3,22) 1.5191 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5576 -DE/DX = 0.0 ! ! R12 R(4,19) 1.4338 -DE/DX = 0.0 ! ! R13 R(4,21) 1.0953 -DE/DX = 0.0 ! ! R14 R(5,6) 1.543 -DE/DX = 0.0 ! ! R15 R(5,17) 1.0909 -DE/DX = 0.0 ! ! R16 R(5,18) 1.0926 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5577 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0918 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5374 -DE/DX = 0.0 ! ! R20 R(7,12) 1.5381 -DE/DX = 0.0 ! ! R21 R(8,9) 1.0861 -DE/DX = 0.0 ! ! R22 R(8,10) 1.0933 -DE/DX = 0.0 ! ! R23 R(8,11) 1.0944 -DE/DX = 0.0 ! ! R24 R(12,13) 1.0938 -DE/DX = 0.0 ! ! R25 R(12,14) 1.0931 -DE/DX = 0.0 ! ! R26 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R27 R(19,20) 0.9629 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0902 -DE/DX = 0.0 ! ! R29 R(22,24) 1.0941 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.5389 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.6068 -DE/DX = 0.0 ! ! A3 A(2,1,29) 112.5914 -DE/DX = 0.0 ! ! A4 A(6,1,28) 111.8195 -DE/DX = 0.0 ! ! A5 A(6,1,29) 111.5153 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.8709 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.2657 -DE/DX = 0.0 ! ! A8 A(1,2,26) 112.6689 -DE/DX = 0.0 ! ! A9 A(1,2,27) 111.6294 -DE/DX = 0.0 ! ! A10 A(3,2,26) 111.2777 -DE/DX = 0.0 ! ! A11 A(3,2,27) 110.4391 -DE/DX = 0.0 ! ! A12 A(26,2,27) 106.642 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.052 -DE/DX = 0.0 ! ! A14 A(2,3,7) 101.2819 -DE/DX = 0.0 ! ! A15 A(2,3,22) 114.0008 -DE/DX = 0.0 ! ! A16 A(4,3,7) 103.042 -DE/DX = 0.0 ! ! A17 A(4,3,22) 114.454 -DE/DX = 0.0 ! ! A18 A(7,3,22) 118.1344 -DE/DX = 0.0 ! ! A19 A(3,4,5) 103.3346 -DE/DX = 0.0 ! ! A20 A(3,4,19) 111.1769 -DE/DX = 0.0 ! ! A21 A(3,4,21) 109.2459 -DE/DX = 0.0 ! ! A22 A(5,4,19) 113.5473 -DE/DX = 0.0 ! ! A23 A(5,4,21) 111.568 -DE/DX = 0.0 ! ! A24 A(19,4,21) 107.9018 -DE/DX = 0.0 ! ! A25 A(4,5,6) 103.444 -DE/DX = 0.0 ! ! A26 A(4,5,17) 109.3935 -DE/DX = 0.0 ! ! A27 A(4,5,18) 112.542 -DE/DX = 0.0 ! ! A28 A(6,5,17) 111.8822 -DE/DX = 0.0 ! ! A29 A(6,5,18) 112.0149 -DE/DX = 0.0 ! ! A30 A(17,5,18) 107.5872 -DE/DX = 0.0 ! ! A31 A(1,6,5) 106.7948 -DE/DX = 0.0 ! ! A32 A(1,6,7) 102.9255 -DE/DX = 0.0 ! ! A33 A(1,6,16) 114.1075 -DE/DX = 0.0 ! ! A34 A(5,6,7) 102.6604 -DE/DX = 0.0 ! ! A35 A(5,6,16) 113.745 -DE/DX = 0.0 ! ! A36 A(7,6,16) 115.3422 -DE/DX = 0.0 ! ! A37 A(3,7,6) 93.1476 -DE/DX = 0.0 ! ! A38 A(3,7,8) 115.2776 -DE/DX = 0.0 ! ! A39 A(3,7,12) 114.1272 -DE/DX = 0.0 ! ! A40 A(6,7,8) 114.0649 -DE/DX = 0.0 ! ! A41 A(6,7,12) 113.6225 -DE/DX = 0.0 ! ! A42 A(8,7,12) 106.5331 -DE/DX = 0.0 ! ! A43 A(7,8,9) 113.7571 -DE/DX = 0.0 ! ! A44 A(7,8,10) 110.2998 -DE/DX = 0.0 ! ! A45 A(7,8,11) 109.7604 -DE/DX = 0.0 ! ! A46 A(9,8,10) 107.06 -DE/DX = 0.0 ! ! A47 A(9,8,11) 108.5973 -DE/DX = 0.0 ! ! A48 A(10,8,11) 107.1209 -DE/DX = 0.0 ! ! A49 A(7,12,13) 109.8528 -DE/DX = 0.0 ! ! A50 A(7,12,14) 110.4706 -DE/DX = 0.0 ! ! A51 A(7,12,15) 114.2334 -DE/DX = 0.0 ! ! A52 A(13,12,14) 107.0305 -DE/DX = 0.0 ! ! A53 A(13,12,15) 107.4458 -DE/DX = 0.0 ! ! A54 A(14,12,15) 107.511 -DE/DX = 0.0 ! ! A55 A(4,19,20) 108.3009 -DE/DX = 0.0 ! ! A56 A(3,22,23) 111.6221 -DE/DX = 0.0 ! ! A57 A(3,22,24) 110.8121 -DE/DX = 0.0 ! ! A58 A(3,22,25) 110.8596 -DE/DX = 0.0 ! ! A59 A(23,22,24) 107.3114 -DE/DX = 0.0 ! ! A60 A(23,22,25) 108.5831 -DE/DX = 0.0 ! ! A61 A(24,22,25) 107.4868 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3284 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 120.4673 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) -119.5663 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 119.5149 -DE/DX = 0.0 ! ! D5 D(28,1,2,26) -119.6893 -DE/DX = 0.0 ! ! D6 D(28,1,2,27) 0.2771 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -120.2938 -DE/DX = 0.0 ! ! D8 D(29,1,2,26) 0.5019 -DE/DX = 0.0 ! ! D9 D(29,1,2,27) 120.4683 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -71.6163 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 36.0911 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 161.81 -DE/DX = 0.0 ! ! D13 D(28,1,6,5) 168.6885 -DE/DX = 0.0 ! ! D14 D(28,1,6,7) -83.6041 -DE/DX = 0.0 ! ! D15 D(28,1,6,16) 42.1148 -DE/DX = 0.0 ! ! D16 D(29,1,6,5) 49.094 -DE/DX = 0.0 ! ! D17 D(29,1,6,7) 156.8014 -DE/DX = 0.0 ! ! D18 D(29,1,6,16) -77.4797 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 71.8831 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -34.8037 -DE/DX = 0.0 ! ! D21 D(1,2,3,22) -162.7675 -DE/DX = 0.0 ! ! D22 D(26,2,3,4) -49.8374 -DE/DX = 0.0 ! ! D23 D(26,2,3,7) -156.5242 -DE/DX = 0.0 ! ! D24 D(26,2,3,22) 75.5121 -DE/DX = 0.0 ! ! D25 D(27,2,3,4) -168.0746 -DE/DX = 0.0 ! ! D26 D(27,2,3,7) 85.2385 -DE/DX = 0.0 ! ! D27 D(27,2,3,22) -42.7252 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -73.196 -DE/DX = 0.0 ! ! D29 D(2,3,4,19) 164.6541 -DE/DX = 0.0 ! ! D30 D(2,3,4,21) 45.6796 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) 32.1703 -DE/DX = 0.0 ! ! D32 D(7,3,4,19) -89.9796 -DE/DX = 0.0 ! ! D33 D(7,3,4,21) 151.0459 -DE/DX = 0.0 ! ! D34 D(22,3,4,5) 161.7436 -DE/DX = 0.0 ! ! D35 D(22,3,4,19) 39.5937 -DE/DX = 0.0 ! ! D36 D(22,3,4,21) -79.3807 -DE/DX = 0.0 ! ! D37 D(2,3,7,6) 54.4911 -DE/DX = 0.0 ! ! D38 D(2,3,7,8) 173.0199 -DE/DX = 0.0 ! ! D39 D(2,3,7,12) -63.1777 -DE/DX = 0.0 ! ! D40 D(4,3,7,6) -52.9877 -DE/DX = 0.0 ! ! D41 D(4,3,7,8) 65.5411 -DE/DX = 0.0 ! ! D42 D(4,3,7,12) -170.6565 -DE/DX = 0.0 ! ! D43 D(22,3,7,6) 179.7315 -DE/DX = 0.0 ! ! D44 D(22,3,7,8) -61.7397 -DE/DX = 0.0 ! ! D45 D(22,3,7,12) 62.0627 -DE/DX = 0.0 ! ! D46 D(2,3,22,23) -179.1894 -DE/DX = 0.0 ! ! D47 D(2,3,22,24) -59.6451 -DE/DX = 0.0 ! ! D48 D(2,3,22,25) 59.6199 -DE/DX = 0.0 ! ! D49 D(4,3,22,23) -59.5557 -DE/DX = 0.0 ! ! D50 D(4,3,22,24) 59.9886 -DE/DX = 0.0 ! ! D51 D(4,3,22,25) 179.2536 -DE/DX = 0.0 ! ! D52 D(7,3,22,23) 62.0646 -DE/DX = 0.0 ! ! D53 D(7,3,22,24) -178.3911 -DE/DX = 0.0 ! ! D54 D(7,3,22,25) -59.1261 -DE/DX = 0.0 ! ! D55 D(3,4,5,6) 2.9363 -DE/DX = 0.0 ! ! D56 D(3,4,5,17) -116.4307 -DE/DX = 0.0 ! ! D57 D(3,4,5,18) 124.0348 -DE/DX = 0.0 ! ! D58 D(19,4,5,6) 123.4853 -DE/DX = 0.0 ! ! D59 D(19,4,5,17) 4.1184 -DE/DX = 0.0 ! ! D60 D(19,4,5,18) -115.4162 -DE/DX = 0.0 ! ! D61 D(21,4,5,6) -114.3189 -DE/DX = 0.0 ! ! D62 D(21,4,5,17) 126.3141 -DE/DX = 0.0 ! ! D63 D(21,4,5,18) 6.7796 -DE/DX = 0.0 ! ! D64 D(3,4,19,20) -171.2632 -DE/DX = 0.0 ! ! D65 D(5,4,19,20) 72.7197 -DE/DX = 0.0 ! ! D66 D(21,4,19,20) -51.4863 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) 70.3106 -DE/DX = 0.0 ! ! D68 D(4,5,6,7) -37.5843 -DE/DX = 0.0 ! ! D69 D(4,5,6,16) -162.8998 -DE/DX = 0.0 ! ! D70 D(17,5,6,1) -172.0486 -DE/DX = 0.0 ! ! D71 D(17,5,6,7) 80.0565 -DE/DX = 0.0 ! ! D72 D(17,5,6,16) -45.259 -DE/DX = 0.0 ! ! D73 D(18,5,6,1) -51.1434 -DE/DX = 0.0 ! ! D74 D(18,5,6,7) -159.0383 -DE/DX = 0.0 ! ! D75 D(18,5,6,16) 75.6462 -DE/DX = 0.0 ! ! D76 D(1,6,7,3) -55.8092 -DE/DX = 0.0 ! ! D77 D(1,6,7,8) -175.3417 -DE/DX = 0.0 ! ! D78 D(1,6,7,12) 62.2818 -DE/DX = 0.0 ! ! D79 D(5,6,7,3) 55.0086 -DE/DX = 0.0 ! ! D80 D(5,6,7,8) -64.5239 -DE/DX = 0.0 ! ! D81 D(5,6,7,12) 173.0997 -DE/DX = 0.0 ! ! D82 D(16,6,7,3) 179.2743 -DE/DX = 0.0 ! ! D83 D(16,6,7,8) 59.7419 -DE/DX = 0.0 ! ! D84 D(16,6,7,12) -62.6346 -DE/DX = 0.0 ! ! D85 D(3,7,8,9) -49.1314 -DE/DX = 0.0 ! ! D86 D(3,7,8,10) 71.172 -DE/DX = 0.0 ! ! D87 D(3,7,8,11) -171.0266 -DE/DX = 0.0 ! ! D88 D(6,7,8,9) 56.9732 -DE/DX = 0.0 ! ! D89 D(6,7,8,10) 177.2766 -DE/DX = 0.0 ! ! D90 D(6,7,8,11) -64.922 -DE/DX = 0.0 ! ! D91 D(12,7,8,9) -176.8453 -DE/DX = 0.0 ! ! D92 D(12,7,8,10) -56.5419 -DE/DX = 0.0 ! ! D93 D(12,7,8,11) 61.2596 -DE/DX = 0.0 ! ! D94 D(3,7,12,13) 172.2449 -DE/DX = 0.0 ! ! D95 D(3,7,12,14) -69.9049 -DE/DX = 0.0 ! ! D96 D(3,7,12,15) 51.4431 -DE/DX = 0.0 ! ! D97 D(6,7,12,13) 67.0825 -DE/DX = 0.0 ! ! D98 D(6,7,12,14) -175.0673 -DE/DX = 0.0 ! ! D99 D(6,7,12,15) -53.7193 -DE/DX = 0.0 ! ! D100 D(8,7,12,13) -59.3651 -DE/DX = 0.0 ! ! D101 D(8,7,12,14) 58.4851 -DE/DX = 0.0 ! ! D102 D(8,7,12,15) 179.8331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006456 -0.025461 -0.022654 2 6 0 0.010530 0.005621 1.534567 3 6 0 1.521508 -0.004357 1.901550 4 6 0 2.014993 1.414736 1.506529 5 6 0 2.045046 1.364286 -0.049971 6 6 0 1.496780 -0.041138 -0.373995 7 6 0 2.110297 -0.916507 0.759005 8 6 0 3.644384 -1.009614 0.718283 9 1 0 4.142477 -0.045342 0.758745 10 1 0 4.011401 -1.595980 1.564908 11 1 0 3.959593 -1.527309 -0.192966 12 6 0 1.584327 -2.361817 0.774511 13 1 0 1.926196 -2.891132 -0.119553 14 1 0 1.979638 -2.903231 1.637857 15 1 0 0.498940 -2.442095 0.806369 16 1 0 1.713598 -0.373909 -1.390972 17 1 0 3.071677 1.490100 -0.396717 18 1 0 1.443359 2.153856 -0.506326 19 8 0 3.290483 1.702035 2.095064 20 1 0 3.492452 2.630809 1.940610 21 1 0 1.300252 2.160095 1.871482 22 6 0 1.804644 -0.389885 3.343387 23 1 0 2.872542 -0.370660 3.562084 24 1 0 1.318279 0.305137 4.034290 25 1 0 1.422449 -1.390685 3.560953 26 1 0 -0.490962 0.885720 1.943603 27 1 0 -0.490558 -0.865323 1.959677 28 1 0 -0.520565 -0.910004 -0.401193 29 1 0 -0.509518 0.842368 -0.454070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557623 0.000000 3 C 2.457169 1.554937 0.000000 4 C 2.915274 2.450359 1.553511 0.000000 5 C 2.478065 2.914787 2.440432 1.557607 0.000000 6 C 1.543828 2.419448 2.275976 2.434026 1.542986 7 C 2.426024 2.420916 1.576101 2.450014 2.420891 8 C 3.853074 3.860300 2.630069 3.025512 2.963697 9 H 4.221922 4.204460 2.859574 2.686484 2.653354 10 H 4.596744 4.309641 2.974249 3.612958 3.903531 11 H 4.244301 4.574859 3.556773 3.914765 3.470916 12 C 2.936771 2.942666 2.613767 3.870876 3.843940 13 H 3.457832 3.846696 3.547125 4.603534 4.257646 14 H 3.870843 3.514182 2.946674 4.320108 4.589634 15 H 2.604385 2.600025 2.861404 4.202831 4.196701 16 H 2.225376 3.406356 3.318760 3.418421 2.220240 17 H 3.451340 3.912052 3.149358 2.178211 1.090886 18 H 2.661828 3.291376 3.234480 2.219155 1.092570 19 O 4.282380 3.734979 2.465460 1.433802 2.503270 20 H 4.811708 4.379528 3.290934 1.962179 2.767937 21 H 3.173624 2.533506 2.175940 1.095265 2.209074 22 C 3.839676 2.578197 1.519109 2.583593 3.827504 23 H 4.610655 3.527538 2.171830 2.854529 4.091666 24 H 4.280539 2.836994 2.164641 2.847138 4.281492 25 H 4.092413 2.837152 2.164564 3.527344 4.584350 26 H 2.220622 1.092419 2.200919 2.598211 3.261088 27 H 2.206662 1.091032 2.189304 3.417864 3.929266 28 H 1.090879 2.206263 3.208252 3.933557 3.446464 29 H 1.091934 2.219295 3.223501 3.247262 2.638465 6 7 8 9 10 6 C 0.000000 7 C 1.557678 0.000000 8 C 2.596771 1.537450 0.000000 9 H 2.877991 2.211037 1.086073 0.000000 10 H 3.535561 2.173789 1.093297 1.752586 0.000000 11 H 2.882173 2.167770 1.094413 1.770714 1.759978 12 C 2.590807 1.538118 2.464843 3.451150 2.664942 13 H 2.893373 2.169079 2.682209 3.712389 2.977063 14 H 3.531611 2.176356 2.683799 3.690290 2.417082 15 H 2.855440 2.219490 3.457395 4.361429 3.691703 16 H 1.091783 2.252595 2.929337 3.260168 3.938347 17 H 2.196704 2.837552 2.796389 2.199838 3.775572 18 H 2.199628 3.387181 4.043726 3.704337 4.994609 19 O 3.514580 3.167752 3.061669 2.359019 3.417264 20 H 4.059483 3.986226 3.843156 2.996852 4.275068 21 H 3.150590 3.370349 4.107540 3.765685 4.642458 22 C 3.746375 2.655142 3.264947 3.502077 3.080167 23 H 4.182586 2.955709 3.015163 3.094717 2.605210 24 H 4.425466 3.584299 4.258549 4.339139 4.118859 25 H 4.160603 2.923849 3.628083 4.130481 3.275517 26 H 3.190837 3.379029 4.711135 4.872322 5.154950 27 H 3.174085 2.865079 4.319679 4.855885 4.577918 28 H 2.196667 2.875332 4.313925 4.882321 4.987467 29 H 2.193679 3.380624 4.696718 4.888764 5.519105 11 12 13 14 15 11 H 0.000000 12 C 2.697092 0.000000 13 H 2.449511 1.093800 0.000000 14 H 3.027424 1.093053 1.758264 0.000000 15 H 3.716399 1.088818 1.759553 1.759684 0.000000 16 H 2.794645 2.942416 2.828095 3.955004 3.252860 17 H 3.151930 4.291999 4.536975 4.963204 4.850624 18 H 4.469966 4.695926 5.082778 5.518990 4.872152 19 O 4.013908 4.601057 5.278541 4.809972 5.160161 20 H 4.696841 5.470562 6.098300 5.745073 5.998498 21 H 4.993094 4.661731 5.465430 5.114041 4.791317 22 C 4.294570 3.245947 4.273518 3.042427 3.514667 23 H 4.076753 3.659886 4.561008 3.303610 4.185546 24 H 5.310753 4.220140 5.276373 4.058807 4.317184 25 H 4.532954 2.955260 4.006398 2.509293 3.089671 26 H 5.495004 4.027418 4.935978 4.533597 3.653431 27 H 4.987578 2.819443 3.777274 3.218463 2.189848 28 H 4.527276 2.814358 3.160827 3.792320 2.201112 29 H 5.065224 4.020000 4.470305 4.959997 3.659698 16 17 18 19 20 16 H 0.000000 17 H 2.511464 0.000000 18 H 2.691695 1.761818 0.000000 19 O 4.352995 2.510332 3.222304 0.000000 20 H 4.826188 2.634647 3.227036 0.962948 0.000000 21 H 4.151583 2.954922 2.382118 2.054465 2.243233 22 C 4.735261 4.373567 4.628330 2.853446 3.733775 23 H 5.086839 4.378834 4.996770 2.573497 3.467317 24 H 5.481866 4.910434 4.904141 3.098630 3.810416 25 H 5.063612 5.165465 5.395088 3.899141 4.804461 26 H 4.191198 4.305202 3.369260 3.871516 4.348900 27 H 4.040624 4.877512 4.351626 4.572300 5.299780 28 H 2.501709 4.320268 3.640781 5.251489 5.841721 29 H 2.701733 3.639753 2.352969 4.655870 4.994876 21 22 23 24 25 21 H 0.000000 22 C 2.987192 0.000000 23 H 3.425633 1.090232 0.000000 24 H 2.849375 1.094054 1.759379 0.000000 25 H 3.934119 1.093165 1.772914 1.763721 0.000000 26 H 2.199472 2.975966 3.938418 2.825138 3.385113 27 H 3.516807 2.721882 3.758037 2.990968 2.549449 28 H 4.231540 4.438355 5.245153 4.952921 4.439027 29 H 3.227981 4.614593 5.388809 4.875945 4.983918 26 27 28 29 26 H 0.000000 27 H 1.751117 0.000000 28 H 2.953569 2.361483 0.000000 29 H 2.398136 2.956813 1.753205 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377806 1.618858 0.286471 2 6 0 -0.707606 0.849976 1.463689 3 6 0 0.197383 -0.204886 0.766487 4 6 0 1.363051 0.632274 0.171697 5 6 0 0.702156 1.361292 -1.035733 6 6 0 -0.775358 0.924229 -0.953670 7 6 0 -0.666985 -0.562579 -0.501984 8 6 0 0.019439 -1.480622 -1.526567 9 1 0 1.020170 -1.159511 -1.800393 10 1 0 0.105788 -2.495293 -1.128717 11 1 0 -0.588370 -1.541259 -2.434659 12 6 0 -2.024458 -1.208241 -0.176107 13 1 0 -2.620609 -1.300285 -1.088538 14 1 0 -1.882819 -2.218272 0.217011 15 1 0 -2.619947 -0.655181 0.548492 16 1 0 -1.335568 1.092945 -1.875456 17 1 0 1.173601 1.029035 -1.961679 18 1 0 0.811767 2.446949 -0.980556 19 8 0 2.465964 -0.205586 -0.198932 20 1 0 3.210475 0.359484 -0.430597 21 1 0 1.718528 1.342863 0.925557 22 6 0 0.637927 -1.338975 1.676133 23 1 0 1.280845 -2.047084 1.152832 24 1 0 1.203896 -0.954913 2.530024 25 1 0 -0.226385 -1.879280 2.071158 26 1 0 -0.124087 1.503994 2.115720 27 1 0 -1.448166 0.358199 2.096208 28 1 0 -2.464532 1.527906 0.314246 29 1 0 -1.148745 2.686430 0.298311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3959883 1.1577908 1.0848548 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12212 -10.21753 -10.17525 -10.17503 -10.16775 Alpha occ. eigenvalues -- -10.16171 -10.16138 -10.16125 -10.15229 -10.14927 Alpha occ. eigenvalues -- -10.14428 -1.02275 -0.87568 -0.76058 -0.75459 Alpha occ. eigenvalues -- -0.73623 -0.67306 -0.66767 -0.63001 -0.60726 Alpha occ. eigenvalues -- -0.54168 -0.52070 -0.50649 -0.47757 -0.47072 Alpha occ. eigenvalues -- -0.44964 -0.43112 -0.41648 -0.40111 -0.39263 Alpha occ. eigenvalues -- -0.38905 -0.38584 -0.37463 -0.37243 -0.36140 Alpha occ. eigenvalues -- -0.34156 -0.33784 -0.32792 -0.31374 -0.30763 Alpha occ. eigenvalues -- -0.30072 -0.28225 -0.27133 Alpha virt. eigenvalues -- -0.00286 0.00614 0.01467 0.01587 0.02997 Alpha virt. eigenvalues -- 0.03615 0.04325 0.04508 0.04663 0.06674 Alpha virt. eigenvalues -- 0.06779 0.07014 0.07366 0.07538 0.08271 Alpha virt. eigenvalues -- 0.08912 0.09381 0.10544 0.11103 0.11481 Alpha virt. eigenvalues -- 0.11732 0.12453 0.12690 0.13308 0.13632 Alpha virt. eigenvalues -- 0.14471 0.14629 0.15251 0.15483 0.15905 Alpha virt. eigenvalues -- 0.16654 0.16877 0.17615 0.17781 0.18131 Alpha virt. eigenvalues -- 0.19117 0.19461 0.19636 0.20232 0.20438 Alpha virt. eigenvalues -- 0.21097 0.21705 0.21934 0.22665 0.22835 Alpha virt. eigenvalues -- 0.23352 0.23934 0.24525 0.25140 0.25226 Alpha virt. eigenvalues -- 0.25900 0.26319 0.26926 0.27137 0.27796 Alpha virt. eigenvalues -- 0.28339 0.28651 0.29358 0.29924 0.30251 Alpha virt. eigenvalues -- 0.30596 0.31696 0.32030 0.32521 0.33121 Alpha virt. eigenvalues -- 0.33455 0.34217 0.34649 0.36527 0.37031 Alpha virt. eigenvalues -- 0.38990 0.40560 0.40659 0.41548 0.43057 Alpha virt. eigenvalues -- 0.45499 0.46776 0.47440 0.47584 0.49832 Alpha virt. eigenvalues -- 0.49991 0.51062 0.51839 0.52223 0.52951 Alpha virt. eigenvalues -- 0.55282 0.55694 0.56079 0.56523 0.57859 Alpha virt. eigenvalues -- 0.58450 0.59082 0.59865 0.60094 0.61178 Alpha virt. eigenvalues -- 0.62042 0.62658 0.63885 0.64301 0.64950 Alpha virt. eigenvalues -- 0.65415 0.65940 0.66208 0.67092 0.67252 Alpha virt. eigenvalues -- 0.67552 0.68280 0.69029 0.69911 0.70328 Alpha virt. eigenvalues -- 0.71080 0.72013 0.72354 0.73736 0.73883 Alpha virt. eigenvalues -- 0.75285 0.76240 0.77015 0.77351 0.78401 Alpha virt. eigenvalues -- 0.79461 0.82810 0.83223 0.84332 0.87176 Alpha virt. eigenvalues -- 0.87790 0.88618 0.89645 0.92417 0.94987 Alpha virt. eigenvalues -- 0.96894 0.98492 1.02148 1.03190 1.05096 Alpha virt. eigenvalues -- 1.05269 1.07339 1.09472 1.10430 1.11657 Alpha virt. eigenvalues -- 1.12433 1.13877 1.14084 1.14770 1.17012 Alpha virt. eigenvalues -- 1.17430 1.19460 1.19815 1.20872 1.21703 Alpha virt. eigenvalues -- 1.23925 1.24817 1.25382 1.26115 1.26336 Alpha virt. eigenvalues -- 1.27558 1.29013 1.30189 1.30370 1.31713 Alpha virt. eigenvalues -- 1.33189 1.35138 1.36296 1.37066 1.37956 Alpha virt. eigenvalues -- 1.38479 1.40849 1.41869 1.42911 1.43953 Alpha virt. eigenvalues -- 1.44706 1.46559 1.46582 1.47441 1.49081 Alpha virt. eigenvalues -- 1.50414 1.50685 1.51548 1.53985 1.55764 Alpha virt. eigenvalues -- 1.57421 1.58509 1.60338 1.62625 1.65846 Alpha virt. eigenvalues -- 1.67499 1.69933 1.72197 1.76214 1.78159 Alpha virt. eigenvalues -- 1.79605 1.81822 1.84433 1.85712 1.87464 Alpha virt. eigenvalues -- 1.88607 1.89541 1.90141 1.91360 1.91884 Alpha virt. eigenvalues -- 1.92366 1.96472 1.97794 1.98105 2.01020 Alpha virt. eigenvalues -- 2.02242 2.05058 2.05257 2.08069 2.10809 Alpha virt. eigenvalues -- 2.12795 2.17191 2.19284 2.22664 2.24727 Alpha virt. eigenvalues -- 2.24947 2.26650 2.28003 2.29296 2.29748 Alpha virt. eigenvalues -- 2.31791 2.33602 2.34393 2.35831 2.36876 Alpha virt. eigenvalues -- 2.37811 2.38927 2.39682 2.41286 2.41949 Alpha virt. eigenvalues -- 2.43006 2.43192 2.45050 2.45798 2.47981 Alpha virt. eigenvalues -- 2.48872 2.49479 2.50723 2.51254 2.53645 Alpha virt. eigenvalues -- 2.54960 2.60649 2.65657 2.70118 2.72295 Alpha virt. eigenvalues -- 2.73420 2.75429 2.76988 2.79881 2.81308 Alpha virt. eigenvalues -- 2.83161 2.83809 2.86501 2.88617 2.89065 Alpha virt. eigenvalues -- 2.91220 2.91357 2.92696 2.94611 2.98376 Alpha virt. eigenvalues -- 2.99584 3.00849 3.03821 3.05005 3.08408 Alpha virt. eigenvalues -- 3.11346 3.14027 3.17006 3.18017 3.21887 Alpha virt. eigenvalues -- 3.23878 3.25426 3.29273 3.30125 3.30903 Alpha virt. eigenvalues -- 3.32064 3.38051 3.39245 3.41079 3.41463 Alpha virt. eigenvalues -- 3.45071 3.46636 3.50360 3.51603 3.54260 Alpha virt. eigenvalues -- 3.55190 3.57137 3.58332 3.60136 3.60688 Alpha virt. eigenvalues -- 3.62012 3.63447 3.64619 3.66904 3.67286 Alpha virt. eigenvalues -- 3.68645 3.69414 3.69993 3.71499 3.72492 Alpha virt. eigenvalues -- 3.73286 3.75352 3.75454 3.76464 3.77264 Alpha virt. eigenvalues -- 3.77924 3.79867 3.80994 3.81797 3.82845 Alpha virt. eigenvalues -- 3.87715 3.91068 3.92856 3.94136 3.98310 Alpha virt. eigenvalues -- 3.99666 4.01906 4.05362 4.09477 4.11088 Alpha virt. eigenvalues -- 4.13047 4.17395 4.17803 4.22837 4.24320 Alpha virt. eigenvalues -- 4.24958 4.26219 4.30729 4.31568 4.33030 Alpha virt. eigenvalues -- 4.35395 4.36983 4.37971 4.38830 4.42724 Alpha virt. eigenvalues -- 4.46349 4.50563 4.52285 4.57463 4.61434 Alpha virt. eigenvalues -- 4.64900 4.65125 4.74283 5.15912 5.52760 Alpha virt. eigenvalues -- 5.85445 6.94275 7.03192 7.08433 7.20108 Alpha virt. eigenvalues -- 7.38491 23.85172 23.88470 23.97013 23.99904 Alpha virt. eigenvalues -- 24.06003 24.07547 24.10335 24.13976 24.22054 Alpha virt. eigenvalues -- 24.28260 50.05547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.254341 -0.700102 0.439684 0.167777 -0.055432 -0.482149 2 C -0.700102 6.640318 -0.868011 0.112246 -0.028684 0.675596 3 C 0.439684 -0.868011 9.071310 -1.478134 0.353974 -0.189537 4 C 0.167777 0.112246 -1.478134 6.717511 -0.322116 0.140067 5 C -0.055432 -0.028684 0.353974 -0.322116 5.972451 -0.309196 6 C -0.482149 0.675596 -0.189537 0.140067 -0.309196 6.914537 7 C 0.019284 0.188464 -2.245215 0.999268 0.208057 -0.860536 8 C -0.253345 0.103379 0.159773 -0.224521 0.036028 0.219725 9 H -0.004850 -0.005777 -0.013219 0.004927 -0.000961 -0.041630 10 H -0.003913 0.005574 -0.040308 0.005931 -0.000988 0.040578 11 H 0.003221 0.002048 0.043903 -0.002955 0.004904 -0.029863 12 C 0.219075 -0.270000 0.496282 -0.206984 -0.105122 -0.114728 13 H 0.004814 0.000594 0.032593 -0.000330 0.002073 -0.020325 14 H 0.001638 0.001242 -0.029732 0.005747 -0.002493 0.030112 15 H 0.012458 -0.002326 -0.018091 -0.006167 -0.003638 -0.049022 16 H -0.024760 -0.006452 0.021210 0.006610 -0.031956 0.411978 17 H 0.035957 -0.022078 0.031824 -0.051026 0.401753 -0.047270 18 H -0.033601 0.017209 0.014178 -0.091740 0.498420 -0.074440 19 O -0.038267 0.073089 0.145002 0.005755 -0.004054 0.060226 20 H 0.003686 -0.008929 -0.140559 0.212398 -0.059059 -0.000604 21 H 0.021959 -0.063993 0.003911 0.434314 -0.082936 0.018462 22 C -0.055856 -0.176763 -0.259872 -0.295665 -0.107092 -0.152936 23 H -0.004339 0.030309 -0.012419 -0.027023 -0.002338 0.000586 24 H -0.001460 -0.015189 0.006935 -0.027269 -0.002418 -0.000765 25 H 0.005747 -0.030529 -0.039016 0.023152 0.001037 -0.003576 26 H -0.087816 0.510220 -0.096337 -0.045626 0.010135 0.035739 27 H -0.022671 0.407177 -0.037305 0.042848 -0.013618 0.028561 28 H 0.357545 0.033395 -0.052298 -0.021002 0.029868 -0.042310 29 H 0.510898 -0.113783 0.054416 0.006597 -0.013155 -0.091536 7 8 9 10 11 12 1 C 0.019284 -0.253345 -0.004850 -0.003913 0.003221 0.219075 2 C 0.188464 0.103379 -0.005777 0.005574 0.002048 -0.270000 3 C -2.245215 0.159773 -0.013219 -0.040308 0.043903 0.496282 4 C 0.999268 -0.224521 0.004927 0.005931 -0.002955 -0.206984 5 C 0.208057 0.036028 -0.000961 -0.000988 0.004904 -0.105122 6 C -0.860536 0.219725 -0.041630 0.040578 -0.029863 -0.114728 7 C 8.844137 -0.320378 0.007041 0.026744 -0.028719 -0.716638 8 C -0.320378 6.023909 0.407199 0.384239 0.394285 -0.527182 9 H 0.007041 0.407199 0.524591 -0.029895 -0.030713 0.043812 10 H 0.026744 0.384239 -0.029895 0.564393 -0.032282 -0.031964 11 H -0.028719 0.394285 -0.030713 -0.032282 0.578741 -0.021984 12 C -0.716638 -0.527182 0.043812 -0.031964 -0.021984 6.289310 13 H -0.022455 -0.026763 0.000269 -0.000133 0.002393 0.399775 14 H 0.016039 -0.025068 0.000220 0.001810 -0.000151 0.395118 15 H 0.024506 0.041054 -0.000532 0.000221 0.000161 0.377218 16 H -0.031135 -0.009911 0.000225 -0.000441 0.002577 0.002226 17 H -0.013431 0.001086 -0.004213 0.000293 0.000625 0.005689 18 H 0.022581 -0.002525 0.000249 0.000005 -0.000122 0.000196 19 O -0.106551 0.008740 -0.015984 0.001775 0.001847 -0.004795 20 H 0.048161 -0.002602 -0.000605 0.000004 -0.000086 -0.007626 21 H -0.023405 -0.011789 -0.000458 0.000066 0.000098 0.011539 22 C -0.226702 0.095678 0.008701 -0.014873 -0.004580 0.201991 23 H -0.028910 0.014038 0.000167 -0.000584 -0.000076 -0.005096 24 H 0.017311 -0.001029 -0.000038 -0.000084 0.000032 0.003836 25 H -0.035068 -0.003798 0.000123 0.000143 -0.000061 0.010658 26 H 0.018451 0.006293 0.000009 -0.000008 0.000028 -0.008114 27 H -0.012978 0.005813 0.000014 0.000054 0.000016 -0.017131 28 H 0.036957 0.004622 0.000032 -0.000003 0.000026 -0.004965 29 H 0.004690 0.004323 0.000011 0.000025 -0.000023 -0.007145 13 14 15 16 17 18 1 C 0.004814 0.001638 0.012458 -0.024760 0.035957 -0.033601 2 C 0.000594 0.001242 -0.002326 -0.006452 -0.022078 0.017209 3 C 0.032593 -0.029732 -0.018091 0.021210 0.031824 0.014178 4 C -0.000330 0.005747 -0.006167 0.006610 -0.051026 -0.091740 5 C 0.002073 -0.002493 -0.003638 -0.031956 0.401753 0.498420 6 C -0.020325 0.030112 -0.049022 0.411978 -0.047270 -0.074440 7 C -0.022455 0.016039 0.024506 -0.031135 -0.013431 0.022581 8 C -0.026763 -0.025068 0.041054 -0.009911 0.001086 -0.002525 9 H 0.000269 0.000220 -0.000532 0.000225 -0.004213 0.000249 10 H -0.000133 0.001810 0.000221 -0.000441 0.000293 0.000005 11 H 0.002393 -0.000151 0.000161 0.002577 0.000625 -0.000122 12 C 0.399775 0.395118 0.377218 0.002226 0.005689 0.000196 13 H 0.565300 -0.029972 -0.030918 0.002612 0.000064 -0.000021 14 H -0.029972 0.558702 -0.033303 -0.000364 -0.000004 0.000023 15 H -0.030918 -0.033303 0.564614 0.000138 0.000025 -0.000007 16 H 0.002612 -0.000364 0.000138 0.598243 -0.006168 -0.000839 17 H 0.000064 -0.000004 0.000025 -0.006168 0.592672 -0.044031 18 H -0.000021 0.000023 -0.000007 -0.000839 -0.044031 0.598913 19 O 0.000024 0.000056 0.000031 -0.001133 -0.011700 0.005555 20 H -0.000000 0.000001 0.000002 0.000010 0.002095 0.000881 21 H 0.000032 -0.000011 0.000013 -0.000233 0.006616 -0.013785 22 C -0.003409 -0.017407 0.011374 0.006369 0.005522 -0.000123 23 H -0.000068 0.000172 0.000013 -0.000007 0.000029 -0.000013 24 H 0.000039 -0.000053 -0.000045 0.000038 0.000014 -0.000015 25 H 0.000032 -0.000472 -0.000582 0.000002 0.000039 0.000014 26 H 0.000019 -0.000012 0.000027 -0.000122 -0.000055 -0.000353 27 H 0.000331 -0.000107 -0.004034 -0.000372 0.000211 -0.000035 28 H 0.000195 0.000338 -0.004008 -0.006253 -0.000655 0.000688 29 H -0.000076 -0.000006 0.000051 -0.000297 0.000606 0.003136 19 20 21 22 23 24 1 C -0.038267 0.003686 0.021959 -0.055856 -0.004339 -0.001460 2 C 0.073089 -0.008929 -0.063993 -0.176763 0.030309 -0.015189 3 C 0.145002 -0.140559 0.003911 -0.259872 -0.012419 0.006935 4 C 0.005755 0.212398 0.434314 -0.295665 -0.027023 -0.027269 5 C -0.004054 -0.059059 -0.082936 -0.107092 -0.002338 -0.002418 6 C 0.060226 -0.000604 0.018462 -0.152936 0.000586 -0.000765 7 C -0.106551 0.048161 -0.023405 -0.226702 -0.028910 0.017311 8 C 0.008740 -0.002602 -0.011789 0.095678 0.014038 -0.001029 9 H -0.015984 -0.000605 -0.000458 0.008701 0.000167 -0.000038 10 H 0.001775 0.000004 0.000066 -0.014873 -0.000584 -0.000084 11 H 0.001847 -0.000086 0.000098 -0.004580 -0.000076 0.000032 12 C -0.004795 -0.007626 0.011539 0.201991 -0.005096 0.003836 13 H 0.000024 -0.000000 0.000032 -0.003409 -0.000068 0.000039 14 H 0.000056 0.000001 -0.000011 -0.017407 0.000172 -0.000053 15 H 0.000031 0.000002 0.000013 0.011374 0.000013 -0.000045 16 H -0.001133 0.000010 -0.000233 0.006369 -0.000007 0.000038 17 H -0.011700 0.002095 0.006616 0.005522 0.000029 0.000014 18 H 0.005555 0.000881 -0.013785 -0.000123 -0.000013 -0.000015 19 O 8.293774 0.186559 -0.064530 -0.069752 -0.009186 0.001744 20 H 0.186559 0.528168 -0.011196 -0.021224 -0.000231 0.000150 21 H -0.064530 -0.011196 0.654013 0.051671 0.000000 0.001920 22 C -0.069752 -0.021224 0.051671 6.128315 0.425362 0.386872 23 H -0.009186 -0.000231 0.000000 0.425362 0.528287 -0.029937 24 H 0.001744 0.000150 0.001920 0.386872 -0.029937 0.566453 25 H 0.000248 0.000030 -0.000154 0.437256 -0.031935 -0.030999 26 H 0.001934 0.000064 0.004265 0.011552 -0.000395 0.002341 27 H -0.001095 0.000038 0.001503 -0.034628 0.000132 0.000128 28 H 0.000345 -0.000010 -0.000084 0.001790 0.000020 0.000015 29 H -0.000016 0.000013 -0.000914 0.000148 0.000027 -0.000021 25 26 27 28 29 1 C 0.005747 -0.087816 -0.022671 0.357545 0.510898 2 C -0.030529 0.510220 0.407177 0.033395 -0.113783 3 C -0.039016 -0.096337 -0.037305 -0.052298 0.054416 4 C 0.023152 -0.045626 0.042848 -0.021002 0.006597 5 C 0.001037 0.010135 -0.013618 0.029868 -0.013155 6 C -0.003576 0.035739 0.028561 -0.042310 -0.091536 7 C -0.035068 0.018451 -0.012978 0.036957 0.004690 8 C -0.003798 0.006293 0.005813 0.004622 0.004323 9 H 0.000123 0.000009 0.000014 0.000032 0.000011 10 H 0.000143 -0.000008 0.000054 -0.000003 0.000025 11 H -0.000061 0.000028 0.000016 0.000026 -0.000023 12 C 0.010658 -0.008114 -0.017131 -0.004965 -0.007145 13 H 0.000032 0.000019 0.000331 0.000195 -0.000076 14 H -0.000472 -0.000012 -0.000107 0.000338 -0.000006 15 H -0.000582 0.000027 -0.004034 -0.004008 0.000051 16 H 0.000002 -0.000122 -0.000372 -0.006253 -0.000297 17 H 0.000039 -0.000055 0.000211 -0.000655 0.000606 18 H 0.000014 -0.000353 -0.000035 0.000688 0.003136 19 O 0.000248 0.001934 -0.001095 0.000345 -0.000016 20 H 0.000030 0.000064 0.000038 -0.000010 0.000013 21 H -0.000154 0.004265 0.001503 -0.000084 -0.000914 22 C 0.437256 0.011552 -0.034628 0.001790 0.000148 23 H -0.031935 -0.000395 0.000132 0.000020 0.000027 24 H -0.030999 0.002341 0.000128 0.000015 -0.000021 25 H 0.572510 0.000228 0.003238 -0.000027 -0.000027 26 H 0.000228 0.597944 -0.043833 0.006302 -0.013481 27 H 0.003238 -0.043833 0.607834 -0.019540 0.006032 28 H -0.000027 0.006302 -0.019540 0.622878 -0.045400 29 H -0.000027 -0.013481 0.006032 -0.045400 0.601731 Mulliken charges: 1 1 C -0.289528 2 C -0.488244 3 C 0.645058 4 C -0.084589 5 C -0.373444 6 C -0.065745 7 C 0.190429 8 C -0.501274 9 H 0.151283 10 H 0.123622 11 H 0.116710 12 C -0.407253 13 H 0.123310 14 H 0.127936 15 H 0.120767 16 H 0.068204 17 H 0.115510 18 H 0.099603 19 O -0.459640 20 H 0.270473 21 H 0.063106 22 C -0.331722 23 H 0.153414 24 H 0.121495 25 H 0.121787 26 H 0.090604 27 H 0.103415 28 H 0.101539 29 H 0.093174 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.094815 2 C -0.294225 3 C 0.645058 4 C -0.021483 5 C -0.158331 6 C 0.002459 7 C 0.190429 8 C -0.109659 12 C -0.035240 19 O -0.189167 22 C 0.064974 Electronic spatial extent (au): = 1531.8221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0656 Y= 1.4552 Z= -0.0697 Tot= 1.4584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8839 YY= -71.2688 ZZ= -71.3995 XY= 4.2829 XZ= -0.8040 YZ= -0.3672 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6335 YY= -0.7514 ZZ= -0.8821 XY= 4.2829 XZ= -0.8040 YZ= -0.3672 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7356 YYY= 0.8812 ZZZ= -2.4374 XYY= 5.9483 XXY= 12.3793 XXZ= -4.8921 XZZ= 3.3717 YZZ= 1.3538 YYZ= 1.0178 XYZ= 0.0345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.3484 YYYY= -688.4499 ZZZZ= -609.1158 XXXY= 30.9201 XXXZ= -23.3817 YYYX= 1.7101 YYYZ= -1.5144 ZZZX= 1.9520 ZZZY= -0.0296 XXYY= -257.6166 XXZZ= -232.3418 YYZZ= -223.7632 XXYZ= -2.6045 YYXZ= -0.1121 ZZXY= 4.0426 N-N= 7.163269841326D+02 E-N=-2.518688462439D+03 KE= 4.650912582877D+02 B after Tr= -0.001626 0.000779 0.003136 Rot= 0.999999 -0.000278 0.000877 -0.001354 Ang= -0.19 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,3,B6,4,A5,5,D4,0 C,7,B7,3,A6,4,D5,0 H,8,B8,7,A7,3,D6,0 H,8,B9,7,A8,3,D7,0 H,8,B10,7,A9,3,D8,0 C,7,B11,3,A10,4,D9,0 H,12,B12,7,A11,3,D10,0 H,12,B13,7,A12,3,D11,0 H,12,B14,7,A13,3,D12,0 H,6,B15,1,A14,2,D13,0 H,5,B16,6,A15,1,D14,0 H,5,B17,6,A16,1,D15,0 O,4,B18,5,A17,6,D16,0 H,19,B19,4,A18,5,D17,0 H,4,B20,5,A19,6,D18,0 C,3,B21,4,A20,5,D19,0 H,22,B22,3,A21,4,D20,0 H,22,B23,3,A22,4,D21,0 H,22,B24,3,A23,4,D22,0 H,2,B25,1,A24,6,D23,0 H,2,B26,1,A25,6,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.55762318 B2=1.55493722 B3=1.55351059 B4=1.55760698 B5=1.54382787 B6=1.57610149 B7=1.53744999 B8=1.08607316 B9=1.09329726 B10=1.09441272 B11=1.53811795 B12=1.09380044 B13=1.09305314 B14=1.08881844 B15=1.09178318 B16=1.09088583 B17=1.0925698 B18=1.43380243 B19=0.96294806 B20=1.09526493 B21=1.5191086 B22=1.09023178 B23=1.09405424 B24=1.09316456 B25=1.09241896 B26=1.09103245 B27=1.09087868 B28=1.09193353 A1=104.26573292 A2=104.05203906 A3=103.33460771 A4=102.53893791 A5=103.04197636 A6=115.27762791 A7=113.75711309 A8=110.29975485 A9=109.76036771 A10=114.1272123 A11=109.85276811 A12=110.47061981 A13=114.23338549 A14=114.1074787 A15=111.88217783 A16=112.0149032 A17=113.54728142 A18=108.30094729 A19=111.5680307 A20=114.45402987 A21=111.6220966 A22=110.81214586 A23=110.85964725 A24=112.66885752 A25=111.62938897 A26=111.60675524 A27=112.59138581 D1=71.8831204 D2=-73.19603123 D3=-0.3284241 D4=32.17026837 D5=65.54110495 D6=-49.13140193 D7=71.17199756 D8=-171.02655729 D9=-170.65649905 D10=172.24494669 D11=-69.90487656 D12=51.4431456 D13=161.81004914 D14=-172.04859932 D15=-51.14337326 D16=123.48529506 D17=72.71971903 D18=-114.31894233 D19=161.74364414 D20=-59.55573694 D21=59.98855047 D22=179.25361565 D23=120.46729012 D24=-119.56626627 D25=119.51493683 D26=-120.29381086 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C10H18O1\ESSELMAN\21-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C10H18O isoborneol\\0,1\C,- 0.0064559654,-0.0254609382,-0.0226535263\C,0.0105304845,0.0056213281,1 .5345668532\C,1.521508207,-0.0043573305,1.9015498516\C,2.0149929335,1. 4147362417,1.5065290866\C,2.0450464759,1.3642861138,-0.0499705365\C,1. 4967799299,-0.0411379473,-0.3739946234\C,2.1102965922,-0.9165065345,0. 7590053368\C,3.6443843063,-1.0096142715,0.7182829241\H,4.1424772818,-0 .0453419553,0.7587451551\H,4.011400683,-1.5959797473,1.5649076398\H,3. 9595926333,-1.5273087184,-0.1929664268\C,1.5843273126,-2.3618171276,0. 774511475\H,1.9261964483,-2.8911320232,-0.1195526435\H,1.9796383685,-2 .903230867,1.6378570024\H,0.4989397419,-2.4420949289,0.8063688571\H,1. 7135983241,-0.373908755,-1.390972441\H,3.0716767621,1.4901002362,-0.39 6716783\H,1.4433591596,2.153856203,-0.5063259047\O,3.2904829822,1.7020 351264,2.0950644622\H,3.4924523158,2.6308092019,1.9406103449\H,1.30025 18345,2.1600952508,1.8714816655\C,1.8046439559,-0.3898853031,3.3433866 163\H,2.8725424276,-0.3706603294,3.5620840811\H,1.3182794311,0.3051372 036,4.0342903243\H,1.4224493375,-1.3906853662,3.5609532893\H,-0.490961 8514,0.8857204493,1.9436025055\H,-0.4905578016,-0.8653227777,1.9596770 763\H,-0.5205646166,-0.9100041566,-0.4011926803\H,-0.5095182677,0.8423 680148,-0.45406986\\Version=ES64L-G16RevC.01\State=1-A\HF=-467.2600891 \RMSD=5.774e-09\RMSF=8.161e-06\Dipole=-0.2968939,0.3910574,-0.2968649\ Quadrupole=-1.7986918,3.587247,-1.7885551,0.7452234,-1.1769775,-0.2966 329\PG=C01 [X(C10H18O1)]\\@ The archive entry for this job was punched. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 3 hours 13 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 12 minutes 11.8 seconds. File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Wed May 21 13:08:43 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-1704971/262138/Gau-1490.chk" ------------------ C10H18O isoborneol ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0064559654,-0.0254609382,-0.0226535263 C,0,0.0105304845,0.0056213281,1.5345668532 C,0,1.521508207,-0.0043573305,1.9015498516 C,0,2.0149929335,1.4147362417,1.5065290866 C,0,2.0450464759,1.3642861138,-0.0499705365 C,0,1.4967799299,-0.0411379473,-0.3739946234 C,0,2.1102965922,-0.9165065345,0.7590053368 C,0,3.6443843063,-1.0096142715,0.7182829241 H,0,4.1424772818,-0.0453419553,0.7587451551 H,0,4.011400683,-1.5959797473,1.5649076398 H,0,3.9595926333,-1.5273087184,-0.1929664268 C,0,1.5843273126,-2.3618171276,0.774511475 H,0,1.9261964483,-2.8911320232,-0.1195526435 H,0,1.9796383685,-2.903230867,1.6378570024 H,0,0.4989397419,-2.4420949289,0.8063688571 H,0,1.7135983241,-0.373908755,-1.390972441 H,0,3.0716767621,1.4901002362,-0.396716783 H,0,1.4433591596,2.153856203,-0.5063259047 O,0,3.2904829822,1.7020351264,2.0950644622 H,0,3.4924523158,2.6308092019,1.9406103449 H,0,1.3002518345,2.1600952508,1.8714816655 C,0,1.8046439559,-0.3898853031,3.3433866163 H,0,2.8725424276,-0.3706603294,3.5620840811 H,0,1.3182794311,0.3051372036,4.0342903243 H,0,1.4224493375,-1.3906853662,3.5609532893 H,0,-0.4909618514,0.8857204493,1.9436025055 H,0,-0.4905578016,-0.8653227777,1.9596770763 H,0,-0.5205646166,-0.9100041566,-0.4011926803 H,0,-0.5095182677,0.8423680148,-0.45406986 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5438 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0909 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5549 calculate D2E/DX2 analytically ! ! R6 R(2,26) 1.0924 calculate D2E/DX2 analytically ! ! R7 R(2,27) 1.091 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5535 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.5761 calculate D2E/DX2 analytically ! ! R10 R(3,22) 1.5191 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5576 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.4338 calculate D2E/DX2 analytically ! ! R13 R(4,21) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.543 calculate D2E/DX2 analytically ! ! R15 R(5,17) 1.0909 calculate D2E/DX2 analytically ! ! R16 R(5,18) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5577 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0918 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.5374 calculate D2E/DX2 analytically ! ! R20 R(7,12) 1.5381 calculate D2E/DX2 analytically ! ! R21 R(8,9) 1.0861 calculate D2E/DX2 analytically ! ! R22 R(8,10) 1.0933 calculate D2E/DX2 analytically ! ! R23 R(8,11) 1.0944 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.0938 calculate D2E/DX2 analytically ! ! R25 R(12,14) 1.0931 calculate D2E/DX2 analytically ! ! R26 R(12,15) 1.0888 calculate D2E/DX2 analytically ! ! R27 R(19,20) 0.9629 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0902 calculate D2E/DX2 analytically ! ! R29 R(22,24) 1.0941 calculate D2E/DX2 analytically ! ! R30 R(22,25) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.5389 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 111.6068 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 112.5914 calculate D2E/DX2 analytically ! ! A4 A(6,1,28) 111.8195 calculate D2E/DX2 analytically ! ! A5 A(6,1,29) 111.5153 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 106.8709 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.2657 calculate D2E/DX2 analytically ! ! A8 A(1,2,26) 112.6689 calculate D2E/DX2 analytically ! ! A9 A(1,2,27) 111.6294 calculate D2E/DX2 analytically ! ! A10 A(3,2,26) 111.2777 calculate D2E/DX2 analytically ! ! A11 A(3,2,27) 110.4391 calculate D2E/DX2 analytically ! ! A12 A(26,2,27) 106.642 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 104.052 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 101.2819 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 114.0008 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 103.042 calculate D2E/DX2 analytically ! ! A17 A(4,3,22) 114.454 calculate D2E/DX2 analytically ! ! A18 A(7,3,22) 118.1344 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 103.3346 calculate D2E/DX2 analytically ! ! A20 A(3,4,19) 111.1769 calculate D2E/DX2 analytically ! ! A21 A(3,4,21) 109.2459 calculate D2E/DX2 analytically ! ! A22 A(5,4,19) 113.5473 calculate D2E/DX2 analytically ! ! A23 A(5,4,21) 111.568 calculate D2E/DX2 analytically ! ! A24 A(19,4,21) 107.9018 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 103.444 calculate D2E/DX2 analytically ! ! A26 A(4,5,17) 109.3935 calculate D2E/DX2 analytically ! ! A27 A(4,5,18) 112.542 calculate D2E/DX2 analytically ! ! A28 A(6,5,17) 111.8822 calculate D2E/DX2 analytically ! ! A29 A(6,5,18) 112.0149 calculate D2E/DX2 analytically ! ! A30 A(17,5,18) 107.5872 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 106.7948 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 102.9255 calculate D2E/DX2 analytically ! ! A33 A(1,6,16) 114.1075 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 102.6604 calculate D2E/DX2 analytically ! ! A35 A(5,6,16) 113.745 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 115.3422 calculate D2E/DX2 analytically ! ! A37 A(3,7,6) 93.1476 calculate D2E/DX2 analytically ! ! A38 A(3,7,8) 115.2776 calculate D2E/DX2 analytically ! ! A39 A(3,7,12) 114.1272 calculate D2E/DX2 analytically ! ! A40 A(6,7,8) 114.0649 calculate D2E/DX2 analytically ! ! A41 A(6,7,12) 113.6225 calculate D2E/DX2 analytically ! ! A42 A(8,7,12) 106.5331 calculate D2E/DX2 analytically ! ! A43 A(7,8,9) 113.7571 calculate D2E/DX2 analytically ! ! A44 A(7,8,10) 110.2998 calculate D2E/DX2 analytically ! ! A45 A(7,8,11) 109.7604 calculate D2E/DX2 analytically ! ! A46 A(9,8,10) 107.06 calculate D2E/DX2 analytically ! ! A47 A(9,8,11) 108.5973 calculate D2E/DX2 analytically ! ! A48 A(10,8,11) 107.1209 calculate D2E/DX2 analytically ! ! A49 A(7,12,13) 109.8528 calculate D2E/DX2 analytically ! ! A50 A(7,12,14) 110.4706 calculate D2E/DX2 analytically ! ! A51 A(7,12,15) 114.2334 calculate D2E/DX2 analytically ! ! A52 A(13,12,14) 107.0305 calculate D2E/DX2 analytically ! ! A53 A(13,12,15) 107.4458 calculate D2E/DX2 analytically ! ! A54 A(14,12,15) 107.511 calculate D2E/DX2 analytically ! ! A55 A(4,19,20) 108.3009 calculate D2E/DX2 analytically ! ! A56 A(3,22,23) 111.6221 calculate D2E/DX2 analytically ! ! A57 A(3,22,24) 110.8121 calculate D2E/DX2 analytically ! ! A58 A(3,22,25) 110.8596 calculate D2E/DX2 analytically ! ! A59 A(23,22,24) 107.3114 calculate D2E/DX2 analytically ! ! A60 A(23,22,25) 108.5831 calculate D2E/DX2 analytically ! ! A61 A(24,22,25) 107.4868 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3284 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,26) 120.4673 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,27) -119.5663 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) 119.5149 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,26) -119.6893 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,27) 0.2771 calculate D2E/DX2 analytically ! ! D7 D(29,1,2,3) -120.2938 calculate D2E/DX2 analytically ! ! D8 D(29,1,2,26) 0.5019 calculate D2E/DX2 analytically ! ! D9 D(29,1,2,27) 120.4683 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -71.6163 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 36.0911 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) 161.81 calculate D2E/DX2 analytically ! ! D13 D(28,1,6,5) 168.6885 calculate D2E/DX2 analytically ! ! D14 D(28,1,6,7) -83.6041 calculate D2E/DX2 analytically ! ! D15 D(28,1,6,16) 42.1148 calculate D2E/DX2 analytically ! ! D16 D(29,1,6,5) 49.094 calculate D2E/DX2 analytically ! ! D17 D(29,1,6,7) 156.8014 calculate D2E/DX2 analytically ! ! D18 D(29,1,6,16) -77.4797 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 71.8831 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) -34.8037 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,22) -162.7675 calculate D2E/DX2 analytically ! ! D22 D(26,2,3,4) -49.8374 calculate D2E/DX2 analytically ! ! D23 D(26,2,3,7) -156.5242 calculate D2E/DX2 analytically ! ! D24 D(26,2,3,22) 75.5121 calculate D2E/DX2 analytically ! ! D25 D(27,2,3,4) -168.0746 calculate D2E/DX2 analytically ! ! D26 D(27,2,3,7) 85.2385 calculate D2E/DX2 analytically ! ! D27 D(27,2,3,22) -42.7252 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -73.196 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,19) 164.6541 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,21) 45.6796 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,5) 32.1703 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,19) -89.9796 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,21) 151.0459 calculate D2E/DX2 analytically ! ! D34 D(22,3,4,5) 161.7436 calculate D2E/DX2 analytically ! ! D35 D(22,3,4,19) 39.5937 calculate D2E/DX2 analytically ! ! D36 D(22,3,4,21) -79.3807 calculate D2E/DX2 analytically ! ! D37 D(2,3,7,6) 54.4911 calculate D2E/DX2 analytically ! ! D38 D(2,3,7,8) 173.0199 calculate D2E/DX2 analytically ! ! D39 D(2,3,7,12) -63.1777 calculate D2E/DX2 analytically ! ! D40 D(4,3,7,6) -52.9877 calculate D2E/DX2 analytically ! ! D41 D(4,3,7,8) 65.5411 calculate D2E/DX2 analytically ! ! D42 D(4,3,7,12) -170.6565 calculate D2E/DX2 analytically ! ! D43 D(22,3,7,6) 179.7315 calculate D2E/DX2 analytically ! ! D44 D(22,3,7,8) -61.7397 calculate D2E/DX2 analytically ! ! D45 D(22,3,7,12) 62.0627 calculate D2E/DX2 analytically ! ! D46 D(2,3,22,23) -179.1894 calculate D2E/DX2 analytically ! ! D47 D(2,3,22,24) -59.6451 calculate D2E/DX2 analytically ! ! D48 D(2,3,22,25) 59.6199 calculate D2E/DX2 analytically ! ! D49 D(4,3,22,23) -59.5557 calculate D2E/DX2 analytically ! ! D50 D(4,3,22,24) 59.9886 calculate D2E/DX2 analytically ! ! D51 D(4,3,22,25) 179.2536 calculate D2E/DX2 analytically ! ! D52 D(7,3,22,23) 62.0646 calculate D2E/DX2 analytically ! ! D53 D(7,3,22,24) -178.3911 calculate D2E/DX2 analytically ! ! D54 D(7,3,22,25) -59.1261 calculate D2E/DX2 analytically ! ! D55 D(3,4,5,6) 2.9363 calculate D2E/DX2 analytically ! ! D56 D(3,4,5,17) -116.4307 calculate D2E/DX2 analytically ! ! D57 D(3,4,5,18) 124.0348 calculate D2E/DX2 analytically ! ! D58 D(19,4,5,6) 123.4853 calculate D2E/DX2 analytically ! ! D59 D(19,4,5,17) 4.1184 calculate D2E/DX2 analytically ! ! D60 D(19,4,5,18) -115.4162 calculate D2E/DX2 analytically ! ! D61 D(21,4,5,6) -114.3189 calculate D2E/DX2 analytically ! ! D62 D(21,4,5,17) 126.3141 calculate D2E/DX2 analytically ! ! D63 D(21,4,5,18) 6.7796 calculate D2E/DX2 analytically ! ! D64 D(3,4,19,20) -171.2632 calculate D2E/DX2 analytically ! ! D65 D(5,4,19,20) 72.7197 calculate D2E/DX2 analytically ! ! D66 D(21,4,19,20) -51.4863 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,1) 70.3106 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,7) -37.5843 calculate D2E/DX2 analytically ! ! D69 D(4,5,6,16) -162.8998 calculate D2E/DX2 analytically ! ! D70 D(17,5,6,1) -172.0486 calculate D2E/DX2 analytically ! ! D71 D(17,5,6,7) 80.0565 calculate D2E/DX2 analytically ! ! D72 D(17,5,6,16) -45.259 calculate D2E/DX2 analytically ! ! D73 D(18,5,6,1) -51.1434 calculate D2E/DX2 analytically ! ! D74 D(18,5,6,7) -159.0383 calculate D2E/DX2 analytically ! ! D75 D(18,5,6,16) 75.6462 calculate D2E/DX2 analytically ! ! D76 D(1,6,7,3) -55.8092 calculate D2E/DX2 analytically ! ! D77 D(1,6,7,8) -175.3417 calculate D2E/DX2 analytically ! ! D78 D(1,6,7,12) 62.2818 calculate D2E/DX2 analytically ! ! D79 D(5,6,7,3) 55.0086 calculate D2E/DX2 analytically ! ! D80 D(5,6,7,8) -64.5239 calculate D2E/DX2 analytically ! ! D81 D(5,6,7,12) 173.0997 calculate D2E/DX2 analytically ! ! D82 D(16,6,7,3) 179.2743 calculate D2E/DX2 analytically ! ! D83 D(16,6,7,8) 59.7419 calculate D2E/DX2 analytically ! ! D84 D(16,6,7,12) -62.6346 calculate D2E/DX2 analytically ! ! D85 D(3,7,8,9) -49.1314 calculate D2E/DX2 analytically ! ! D86 D(3,7,8,10) 71.172 calculate D2E/DX2 analytically ! ! D87 D(3,7,8,11) -171.0266 calculate D2E/DX2 analytically ! ! D88 D(6,7,8,9) 56.9732 calculate D2E/DX2 analytically ! ! D89 D(6,7,8,10) 177.2766 calculate D2E/DX2 analytically ! ! D90 D(6,7,8,11) -64.922 calculate D2E/DX2 analytically ! ! D91 D(12,7,8,9) -176.8453 calculate D2E/DX2 analytically ! ! D92 D(12,7,8,10) -56.5419 calculate D2E/DX2 analytically ! ! D93 D(12,7,8,11) 61.2596 calculate D2E/DX2 analytically ! ! D94 D(3,7,12,13) 172.2449 calculate D2E/DX2 analytically ! ! D95 D(3,7,12,14) -69.9049 calculate D2E/DX2 analytically ! ! D96 D(3,7,12,15) 51.4431 calculate D2E/DX2 analytically ! ! D97 D(6,7,12,13) 67.0825 calculate D2E/DX2 analytically ! ! D98 D(6,7,12,14) -175.0673 calculate D2E/DX2 analytically ! ! D99 D(6,7,12,15) -53.7193 calculate D2E/DX2 analytically ! ! D100 D(8,7,12,13) -59.3651 calculate D2E/DX2 analytically ! ! D101 D(8,7,12,14) 58.4851 calculate D2E/DX2 analytically ! ! D102 D(8,7,12,15) 179.8331 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 -0.006456 -0.025461 -0.022654 2 6 0 0.010530 0.005621 1.534567 3 6 0 1.521508 -0.004357 1.901550 4 6 0 2.014993 1.414736 1.506529 5 6 0 2.045046 1.364286 -0.049971 6 6 0 1.496780 -0.041138 -0.373995 7 6 0 2.110297 -0.916507 0.759005 8 6 0 3.644384 -1.009614 0.718283 9 1 0 4.142477 -0.045342 0.758745 10 1 0 4.011401 -1.595980 1.564908 11 1 0 3.959593 -1.527309 -0.192966 12 6 0 1.584327 -2.361817 0.774511 13 1 0 1.926196 -2.891132 -0.119553 14 1 0 1.979638 -2.903231 1.637857 15 1 0 0.498940 -2.442095 0.806369 16 1 0 1.713598 -0.373909 -1.390972 17 1 0 3.071677 1.490100 -0.396717 18 1 0 1.443359 2.153856 -0.506326 19 8 0 3.290483 1.702035 2.095064 20 1 0 3.492452 2.630809 1.940610 21 1 0 1.300252 2.160095 1.871482 22 6 0 1.804644 -0.389885 3.343387 23 1 0 2.872542 -0.370660 3.562084 24 1 0 1.318279 0.305137 4.034290 25 1 0 1.422449 -1.390685 3.560953 26 1 0 -0.490962 0.885720 1.943603 27 1 0 -0.490558 -0.865323 1.959677 28 1 0 -0.520565 -0.910004 -0.401193 29 1 0 -0.509518 0.842368 -0.454070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557623 0.000000 3 C 2.457169 1.554937 0.000000 4 C 2.915274 2.450359 1.553511 0.000000 5 C 2.478065 2.914787 2.440432 1.557607 0.000000 6 C 1.543828 2.419448 2.275976 2.434026 1.542986 7 C 2.426024 2.420916 1.576101 2.450014 2.420891 8 C 3.853074 3.860300 2.630069 3.025512 2.963697 9 H 4.221922 4.204460 2.859574 2.686484 2.653354 10 H 4.596744 4.309641 2.974249 3.612958 3.903531 11 H 4.244301 4.574859 3.556773 3.914765 3.470916 12 C 2.936771 2.942666 2.613767 3.870876 3.843940 13 H 3.457832 3.846696 3.547125 4.603534 4.257646 14 H 3.870843 3.514182 2.946674 4.320108 4.589634 15 H 2.604385 2.600025 2.861404 4.202831 4.196701 16 H 2.225376 3.406356 3.318760 3.418421 2.220240 17 H 3.451340 3.912052 3.149358 2.178211 1.090886 18 H 2.661828 3.291376 3.234480 2.219155 1.092570 19 O 4.282380 3.734979 2.465460 1.433802 2.503270 20 H 4.811708 4.379528 3.290934 1.962179 2.767937 21 H 3.173624 2.533506 2.175940 1.095265 2.209074 22 C 3.839676 2.578197 1.519109 2.583593 3.827504 23 H 4.610655 3.527538 2.171830 2.854529 4.091666 24 H 4.280539 2.836994 2.164641 2.847138 4.281492 25 H 4.092413 2.837152 2.164564 3.527344 4.584350 26 H 2.220622 1.092419 2.200919 2.598211 3.261088 27 H 2.206662 1.091032 2.189304 3.417864 3.929266 28 H 1.090879 2.206263 3.208252 3.933557 3.446464 29 H 1.091934 2.219295 3.223501 3.247262 2.638465 6 7 8 9 10 6 C 0.000000 7 C 1.557678 0.000000 8 C 2.596771 1.537450 0.000000 9 H 2.877991 2.211037 1.086073 0.000000 10 H 3.535561 2.173789 1.093297 1.752586 0.000000 11 H 2.882173 2.167770 1.094413 1.770714 1.759978 12 C 2.590807 1.538118 2.464843 3.451150 2.664942 13 H 2.893373 2.169079 2.682209 3.712389 2.977063 14 H 3.531611 2.176356 2.683799 3.690290 2.417082 15 H 2.855440 2.219490 3.457395 4.361429 3.691703 16 H 1.091783 2.252595 2.929337 3.260168 3.938347 17 H 2.196704 2.837552 2.796389 2.199838 3.775572 18 H 2.199628 3.387181 4.043726 3.704337 4.994609 19 O 3.514580 3.167752 3.061669 2.359019 3.417264 20 H 4.059483 3.986226 3.843156 2.996852 4.275068 21 H 3.150590 3.370349 4.107540 3.765685 4.642458 22 C 3.746375 2.655142 3.264947 3.502077 3.080167 23 H 4.182586 2.955709 3.015163 3.094717 2.605210 24 H 4.425466 3.584299 4.258549 4.339139 4.118859 25 H 4.160603 2.923849 3.628083 4.130481 3.275517 26 H 3.190837 3.379029 4.711135 4.872322 5.154950 27 H 3.174085 2.865079 4.319679 4.855885 4.577918 28 H 2.196667 2.875332 4.313925 4.882321 4.987467 29 H 2.193679 3.380624 4.696718 4.888764 5.519105 11 12 13 14 15 11 H 0.000000 12 C 2.697092 0.000000 13 H 2.449511 1.093800 0.000000 14 H 3.027424 1.093053 1.758264 0.000000 15 H 3.716399 1.088818 1.759553 1.759684 0.000000 16 H 2.794645 2.942416 2.828095 3.955004 3.252860 17 H 3.151930 4.291999 4.536975 4.963204 4.850624 18 H 4.469966 4.695926 5.082778 5.518990 4.872152 19 O 4.013908 4.601057 5.278541 4.809972 5.160161 20 H 4.696841 5.470562 6.098300 5.745073 5.998498 21 H 4.993094 4.661731 5.465430 5.114041 4.791317 22 C 4.294570 3.245947 4.273518 3.042427 3.514667 23 H 4.076753 3.659886 4.561008 3.303610 4.185546 24 H 5.310753 4.220140 5.276373 4.058807 4.317184 25 H 4.532954 2.955260 4.006398 2.509293 3.089671 26 H 5.495004 4.027418 4.935978 4.533597 3.653431 27 H 4.987578 2.819443 3.777274 3.218463 2.189848 28 H 4.527276 2.814358 3.160827 3.792320 2.201112 29 H 5.065224 4.020000 4.470305 4.959997 3.659698 16 17 18 19 20 16 H 0.000000 17 H 2.511464 0.000000 18 H 2.691695 1.761818 0.000000 19 O 4.352995 2.510332 3.222304 0.000000 20 H 4.826188 2.634647 3.227036 0.962948 0.000000 21 H 4.151583 2.954922 2.382118 2.054465 2.243233 22 C 4.735261 4.373567 4.628330 2.853446 3.733775 23 H 5.086839 4.378834 4.996770 2.573497 3.467317 24 H 5.481866 4.910434 4.904141 3.098630 3.810416 25 H 5.063612 5.165465 5.395088 3.899141 4.804461 26 H 4.191198 4.305202 3.369260 3.871516 4.348900 27 H 4.040624 4.877512 4.351626 4.572300 5.299780 28 H 2.501709 4.320268 3.640781 5.251489 5.841721 29 H 2.701733 3.639753 2.352969 4.655870 4.994876 21 22 23 24 25 21 H 0.000000 22 C 2.987192 0.000000 23 H 3.425633 1.090232 0.000000 24 H 2.849375 1.094054 1.759379 0.000000 25 H 3.934119 1.093165 1.772914 1.763721 0.000000 26 H 2.199472 2.975966 3.938418 2.825138 3.385113 27 H 3.516807 2.721882 3.758037 2.990968 2.549449 28 H 4.231540 4.438355 5.245153 4.952921 4.439027 29 H 3.227981 4.614593 5.388809 4.875945 4.983918 26 27 28 29 26 H 0.000000 27 H 1.751117 0.000000 28 H 2.953569 2.361483 0.000000 29 H 2.398136 2.956813 1.753205 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377806 1.618858 0.286471 2 6 0 -0.707606 0.849976 1.463689 3 6 0 0.197383 -0.204886 0.766487 4 6 0 1.363051 0.632274 0.171697 5 6 0 0.702156 1.361292 -1.035733 6 6 0 -0.775358 0.924229 -0.953670 7 6 0 -0.666985 -0.562579 -0.501984 8 6 0 0.019439 -1.480622 -1.526567 9 1 0 1.020170 -1.159511 -1.800393 10 1 0 0.105788 -2.495293 -1.128717 11 1 0 -0.588370 -1.541259 -2.434659 12 6 0 -2.024458 -1.208241 -0.176107 13 1 0 -2.620609 -1.300285 -1.088538 14 1 0 -1.882819 -2.218272 0.217011 15 1 0 -2.619947 -0.655181 0.548492 16 1 0 -1.335568 1.092945 -1.875456 17 1 0 1.173601 1.029035 -1.961679 18 1 0 0.811767 2.446949 -0.980556 19 8 0 2.465964 -0.205586 -0.198932 20 1 0 3.210475 0.359484 -0.430597 21 1 0 1.718528 1.342863 0.925557 22 6 0 0.637927 -1.338975 1.676133 23 1 0 1.280845 -2.047084 1.152832 24 1 0 1.203896 -0.954913 2.530024 25 1 0 -0.226385 -1.879280 2.071158 26 1 0 -0.124087 1.503994 2.115720 27 1 0 -1.448166 0.358199 2.096208 28 1 0 -2.464532 1.527906 0.314246 29 1 0 -1.148745 2.686430 0.298311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3959883 1.1577908 1.0848548 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.3269841326 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 2.90D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262138/Gau-1490.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) = -467.260089130 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 NBasis= 405 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 405 NOA= 43 NOB= 43 NVA= 362 NVB= 362 **** Warning!!: The largest alpha MO coefficient is 0.10782133D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 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=3418911213. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.73D-14 1.11D-09 XBig12= 7.89D+01 1.49D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.73D-14 1.11D-09 XBig12= 7.99D+00 3.29D-01. 87 vectors produced by pass 2 Test12= 1.73D-14 1.11D-09 XBig12= 9.23D-02 3.22D-02. 87 vectors produced by pass 3 Test12= 1.73D-14 1.11D-09 XBig12= 2.31D-04 1.84D-03. 87 vectors produced by pass 4 Test12= 1.73D-14 1.11D-09 XBig12= 3.48D-07 6.94D-05. 56 vectors produced by pass 5 Test12= 1.73D-14 1.11D-09 XBig12= 4.35D-10 1.49D-06. 10 vectors produced by pass 6 Test12= 1.73D-14 1.11D-09 XBig12= 4.09D-13 4.52D-08. 3 vectors produced by pass 7 Test12= 1.73D-14 1.11D-09 XBig12= 3.81D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 504 with 90 vectors. Isotropic polarizability for W= 0.000000 116.36 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12212 -10.21753 -10.17525 -10.17503 -10.16775 Alpha occ. eigenvalues -- -10.16171 -10.16138 -10.16125 -10.15229 -10.14927 Alpha occ. eigenvalues -- -10.14428 -1.02275 -0.87568 -0.76058 -0.75459 Alpha occ. eigenvalues -- -0.73623 -0.67306 -0.66767 -0.63001 -0.60726 Alpha occ. eigenvalues -- -0.54168 -0.52070 -0.50649 -0.47757 -0.47072 Alpha occ. eigenvalues -- -0.44964 -0.43112 -0.41648 -0.40111 -0.39263 Alpha occ. eigenvalues -- -0.38905 -0.38584 -0.37463 -0.37243 -0.36140 Alpha occ. eigenvalues -- -0.34156 -0.33784 -0.32792 -0.31374 -0.30763 Alpha occ. eigenvalues -- -0.30072 -0.28225 -0.27133 Alpha virt. eigenvalues -- -0.00286 0.00614 0.01467 0.01587 0.02997 Alpha virt. eigenvalues -- 0.03615 0.04325 0.04508 0.04663 0.06674 Alpha virt. eigenvalues -- 0.06779 0.07014 0.07366 0.07538 0.08271 Alpha virt. eigenvalues -- 0.08912 0.09381 0.10544 0.11103 0.11481 Alpha virt. eigenvalues -- 0.11732 0.12453 0.12690 0.13308 0.13632 Alpha virt. eigenvalues -- 0.14471 0.14629 0.15251 0.15483 0.15905 Alpha virt. eigenvalues -- 0.16654 0.16877 0.17615 0.17781 0.18131 Alpha virt. eigenvalues -- 0.19117 0.19461 0.19636 0.20232 0.20438 Alpha virt. eigenvalues -- 0.21097 0.21705 0.21934 0.22665 0.22835 Alpha virt. eigenvalues -- 0.23352 0.23934 0.24525 0.25140 0.25226 Alpha virt. eigenvalues -- 0.25900 0.26319 0.26926 0.27137 0.27796 Alpha virt. eigenvalues -- 0.28339 0.28651 0.29358 0.29924 0.30251 Alpha virt. eigenvalues -- 0.30596 0.31696 0.32030 0.32521 0.33121 Alpha virt. eigenvalues -- 0.33455 0.34217 0.34649 0.36527 0.37031 Alpha virt. eigenvalues -- 0.38990 0.40560 0.40659 0.41548 0.43057 Alpha virt. eigenvalues -- 0.45499 0.46776 0.47440 0.47584 0.49832 Alpha virt. eigenvalues -- 0.49991 0.51062 0.51839 0.52223 0.52951 Alpha virt. eigenvalues -- 0.55282 0.55694 0.56079 0.56523 0.57859 Alpha virt. eigenvalues -- 0.58450 0.59082 0.59865 0.60094 0.61178 Alpha virt. eigenvalues -- 0.62042 0.62658 0.63885 0.64301 0.64950 Alpha virt. eigenvalues -- 0.65415 0.65940 0.66208 0.67092 0.67252 Alpha virt. eigenvalues -- 0.67552 0.68280 0.69029 0.69911 0.70328 Alpha virt. eigenvalues -- 0.71080 0.72013 0.72354 0.73736 0.73883 Alpha virt. eigenvalues -- 0.75285 0.76240 0.77015 0.77351 0.78401 Alpha virt. eigenvalues -- 0.79461 0.82810 0.83223 0.84332 0.87176 Alpha virt. eigenvalues -- 0.87790 0.88618 0.89645 0.92417 0.94987 Alpha virt. eigenvalues -- 0.96894 0.98492 1.02148 1.03190 1.05096 Alpha virt. eigenvalues -- 1.05269 1.07339 1.09472 1.10430 1.11657 Alpha virt. eigenvalues -- 1.12433 1.13877 1.14084 1.14770 1.17012 Alpha virt. eigenvalues -- 1.17430 1.19460 1.19815 1.20872 1.21703 Alpha virt. eigenvalues -- 1.23925 1.24817 1.25382 1.26115 1.26336 Alpha virt. eigenvalues -- 1.27558 1.29013 1.30189 1.30370 1.31713 Alpha virt. eigenvalues -- 1.33189 1.35138 1.36296 1.37066 1.37956 Alpha virt. eigenvalues -- 1.38479 1.40849 1.41869 1.42911 1.43953 Alpha virt. eigenvalues -- 1.44706 1.46559 1.46582 1.47441 1.49081 Alpha virt. eigenvalues -- 1.50414 1.50685 1.51548 1.53985 1.55764 Alpha virt. eigenvalues -- 1.57421 1.58509 1.60338 1.62625 1.65846 Alpha virt. eigenvalues -- 1.67499 1.69933 1.72197 1.76214 1.78159 Alpha virt. eigenvalues -- 1.79605 1.81822 1.84433 1.85712 1.87464 Alpha virt. eigenvalues -- 1.88607 1.89541 1.90141 1.91360 1.91884 Alpha virt. eigenvalues -- 1.92366 1.96472 1.97794 1.98105 2.01020 Alpha virt. eigenvalues -- 2.02242 2.05058 2.05257 2.08069 2.10809 Alpha virt. eigenvalues -- 2.12795 2.17191 2.19284 2.22664 2.24727 Alpha virt. eigenvalues -- 2.24947 2.26650 2.28003 2.29296 2.29748 Alpha virt. eigenvalues -- 2.31791 2.33602 2.34393 2.35831 2.36876 Alpha virt. eigenvalues -- 2.37811 2.38927 2.39682 2.41286 2.41949 Alpha virt. eigenvalues -- 2.43006 2.43192 2.45050 2.45798 2.47981 Alpha virt. eigenvalues -- 2.48872 2.49479 2.50723 2.51254 2.53645 Alpha virt. eigenvalues -- 2.54960 2.60649 2.65657 2.70118 2.72295 Alpha virt. eigenvalues -- 2.73420 2.75429 2.76988 2.79881 2.81308 Alpha virt. eigenvalues -- 2.83161 2.83809 2.86501 2.88617 2.89065 Alpha virt. eigenvalues -- 2.91220 2.91357 2.92696 2.94611 2.98376 Alpha virt. eigenvalues -- 2.99584 3.00849 3.03821 3.05005 3.08408 Alpha virt. eigenvalues -- 3.11346 3.14027 3.17006 3.18017 3.21887 Alpha virt. eigenvalues -- 3.23878 3.25426 3.29273 3.30125 3.30903 Alpha virt. eigenvalues -- 3.32064 3.38051 3.39245 3.41079 3.41463 Alpha virt. eigenvalues -- 3.45071 3.46636 3.50360 3.51603 3.54260 Alpha virt. eigenvalues -- 3.55190 3.57137 3.58332 3.60136 3.60688 Alpha virt. eigenvalues -- 3.62012 3.63447 3.64619 3.66904 3.67286 Alpha virt. eigenvalues -- 3.68645 3.69414 3.69993 3.71499 3.72492 Alpha virt. eigenvalues -- 3.73286 3.75352 3.75454 3.76464 3.77264 Alpha virt. eigenvalues -- 3.77924 3.79867 3.80994 3.81797 3.82845 Alpha virt. eigenvalues -- 3.87715 3.91068 3.92856 3.94136 3.98310 Alpha virt. eigenvalues -- 3.99666 4.01906 4.05362 4.09477 4.11088 Alpha virt. eigenvalues -- 4.13047 4.17395 4.17803 4.22837 4.24320 Alpha virt. eigenvalues -- 4.24958 4.26219 4.30729 4.31568 4.33030 Alpha virt. eigenvalues -- 4.35395 4.36983 4.37971 4.38830 4.42724 Alpha virt. eigenvalues -- 4.46349 4.50563 4.52285 4.57463 4.61434 Alpha virt. eigenvalues -- 4.64900 4.65125 4.74283 5.15912 5.52760 Alpha virt. eigenvalues -- 5.85445 6.94275 7.03192 7.08433 7.20108 Alpha virt. eigenvalues -- 7.38491 23.85172 23.88470 23.97013 23.99904 Alpha virt. eigenvalues -- 24.06003 24.07547 24.10335 24.13976 24.22054 Alpha virt. eigenvalues -- 24.28260 50.05547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.254342 -0.700102 0.439684 0.167777 -0.055432 -0.482149 2 C -0.700102 6.640318 -0.868011 0.112246 -0.028684 0.675596 3 C 0.439684 -0.868011 9.071310 -1.478134 0.353974 -0.189537 4 C 0.167777 0.112246 -1.478134 6.717511 -0.322116 0.140067 5 C -0.055432 -0.028684 0.353974 -0.322116 5.972451 -0.309196 6 C -0.482149 0.675596 -0.189537 0.140067 -0.309196 6.914536 7 C 0.019284 0.188464 -2.245215 0.999268 0.208057 -0.860535 8 C -0.253345 0.103379 0.159773 -0.224521 0.036028 0.219725 9 H -0.004850 -0.005777 -0.013219 0.004927 -0.000961 -0.041630 10 H -0.003913 0.005574 -0.040308 0.005931 -0.000988 0.040578 11 H 0.003221 0.002048 0.043903 -0.002955 0.004904 -0.029863 12 C 0.219075 -0.270000 0.496282 -0.206984 -0.105122 -0.114728 13 H 0.004814 0.000594 0.032593 -0.000330 0.002073 -0.020325 14 H 0.001638 0.001242 -0.029732 0.005747 -0.002493 0.030112 15 H 0.012458 -0.002326 -0.018091 -0.006167 -0.003638 -0.049022 16 H -0.024760 -0.006452 0.021210 0.006610 -0.031956 0.411978 17 H 0.035957 -0.022078 0.031824 -0.051026 0.401753 -0.047270 18 H -0.033601 0.017209 0.014178 -0.091740 0.498419 -0.074440 19 O -0.038267 0.073089 0.145002 0.005755 -0.004054 0.060226 20 H 0.003686 -0.008929 -0.140559 0.212398 -0.059059 -0.000604 21 H 0.021959 -0.063993 0.003911 0.434314 -0.082936 0.018462 22 C -0.055856 -0.176763 -0.259872 -0.295665 -0.107092 -0.152936 23 H -0.004339 0.030309 -0.012419 -0.027023 -0.002338 0.000586 24 H -0.001460 -0.015189 0.006935 -0.027269 -0.002418 -0.000765 25 H 0.005747 -0.030529 -0.039016 0.023152 0.001037 -0.003576 26 H -0.087816 0.510220 -0.096337 -0.045626 0.010135 0.035739 27 H -0.022671 0.407177 -0.037305 0.042848 -0.013618 0.028561 28 H 0.357545 0.033395 -0.052298 -0.021002 0.029868 -0.042310 29 H 0.510898 -0.113783 0.054416 0.006597 -0.013155 -0.091536 7 8 9 10 11 12 1 C 0.019284 -0.253345 -0.004850 -0.003913 0.003221 0.219075 2 C 0.188464 0.103379 -0.005777 0.005574 0.002048 -0.270000 3 C -2.245215 0.159773 -0.013219 -0.040308 0.043903 0.496282 4 C 0.999268 -0.224521 0.004927 0.005931 -0.002955 -0.206984 5 C 0.208057 0.036028 -0.000961 -0.000988 0.004904 -0.105122 6 C -0.860535 0.219725 -0.041630 0.040578 -0.029863 -0.114728 7 C 8.844137 -0.320378 0.007041 0.026744 -0.028719 -0.716638 8 C -0.320378 6.023909 0.407199 0.384239 0.394285 -0.527182 9 H 0.007041 0.407199 0.524591 -0.029895 -0.030713 0.043812 10 H 0.026744 0.384239 -0.029895 0.564393 -0.032282 -0.031964 11 H -0.028719 0.394285 -0.030713 -0.032282 0.578741 -0.021984 12 C -0.716638 -0.527182 0.043812 -0.031964 -0.021984 6.289311 13 H -0.022456 -0.026763 0.000269 -0.000133 0.002393 0.399775 14 H 0.016039 -0.025068 0.000220 0.001810 -0.000151 0.395118 15 H 0.024506 0.041054 -0.000532 0.000221 0.000161 0.377218 16 H -0.031135 -0.009911 0.000225 -0.000441 0.002577 0.002226 17 H -0.013431 0.001086 -0.004213 0.000293 0.000625 0.005689 18 H 0.022581 -0.002525 0.000249 0.000005 -0.000122 0.000196 19 O -0.106551 0.008739 -0.015984 0.001775 0.001847 -0.004795 20 H 0.048161 -0.002602 -0.000605 0.000004 -0.000086 -0.007626 21 H -0.023405 -0.011789 -0.000458 0.000066 0.000098 0.011539 22 C -0.226702 0.095678 0.008701 -0.014873 -0.004580 0.201991 23 H -0.028910 0.014038 0.000167 -0.000584 -0.000076 -0.005096 24 H 0.017311 -0.001029 -0.000038 -0.000084 0.000032 0.003836 25 H -0.035068 -0.003798 0.000123 0.000143 -0.000061 0.010658 26 H 0.018451 0.006293 0.000009 -0.000008 0.000028 -0.008114 27 H -0.012978 0.005813 0.000014 0.000054 0.000016 -0.017131 28 H 0.036957 0.004622 0.000032 -0.000003 0.000026 -0.004965 29 H 0.004690 0.004323 0.000011 0.000025 -0.000023 -0.007145 13 14 15 16 17 18 1 C 0.004814 0.001638 0.012458 -0.024760 0.035957 -0.033601 2 C 0.000594 0.001242 -0.002326 -0.006452 -0.022078 0.017209 3 C 0.032593 -0.029732 -0.018091 0.021210 0.031824 0.014178 4 C -0.000330 0.005747 -0.006167 0.006610 -0.051026 -0.091740 5 C 0.002073 -0.002493 -0.003638 -0.031956 0.401753 0.498419 6 C -0.020325 0.030112 -0.049022 0.411978 -0.047270 -0.074440 7 C -0.022456 0.016039 0.024506 -0.031135 -0.013431 0.022581 8 C -0.026763 -0.025068 0.041054 -0.009911 0.001086 -0.002525 9 H 0.000269 0.000220 -0.000532 0.000225 -0.004213 0.000249 10 H -0.000133 0.001810 0.000221 -0.000441 0.000293 0.000005 11 H 0.002393 -0.000151 0.000161 0.002577 0.000625 -0.000122 12 C 0.399775 0.395118 0.377218 0.002226 0.005689 0.000196 13 H 0.565300 -0.029972 -0.030918 0.002612 0.000064 -0.000021 14 H -0.029972 0.558702 -0.033303 -0.000364 -0.000004 0.000023 15 H -0.030918 -0.033303 0.564614 0.000138 0.000025 -0.000007 16 H 0.002612 -0.000364 0.000138 0.598243 -0.006168 -0.000839 17 H 0.000064 -0.000004 0.000025 -0.006168 0.592672 -0.044031 18 H -0.000021 0.000023 -0.000007 -0.000839 -0.044031 0.598913 19 O 0.000024 0.000056 0.000031 -0.001133 -0.011700 0.005555 20 H -0.000000 0.000001 0.000002 0.000010 0.002095 0.000881 21 H 0.000032 -0.000011 0.000013 -0.000233 0.006616 -0.013785 22 C -0.003409 -0.017407 0.011374 0.006369 0.005522 -0.000123 23 H -0.000068 0.000172 0.000013 -0.000007 0.000029 -0.000013 24 H 0.000039 -0.000053 -0.000045 0.000038 0.000014 -0.000015 25 H 0.000032 -0.000472 -0.000582 0.000002 0.000039 0.000014 26 H 0.000019 -0.000012 0.000027 -0.000122 -0.000055 -0.000353 27 H 0.000331 -0.000107 -0.004034 -0.000372 0.000211 -0.000035 28 H 0.000195 0.000338 -0.004008 -0.006253 -0.000655 0.000688 29 H -0.000076 -0.000006 0.000051 -0.000297 0.000606 0.003136 19 20 21 22 23 24 1 C -0.038267 0.003686 0.021959 -0.055856 -0.004339 -0.001460 2 C 0.073089 -0.008929 -0.063993 -0.176763 0.030309 -0.015189 3 C 0.145002 -0.140559 0.003911 -0.259872 -0.012419 0.006935 4 C 0.005755 0.212398 0.434314 -0.295665 -0.027023 -0.027269 5 C -0.004054 -0.059059 -0.082936 -0.107092 -0.002338 -0.002418 6 C 0.060226 -0.000604 0.018462 -0.152936 0.000586 -0.000765 7 C -0.106551 0.048161 -0.023405 -0.226702 -0.028910 0.017311 8 C 0.008739 -0.002602 -0.011789 0.095678 0.014038 -0.001029 9 H -0.015984 -0.000605 -0.000458 0.008701 0.000167 -0.000038 10 H 0.001775 0.000004 0.000066 -0.014873 -0.000584 -0.000084 11 H 0.001847 -0.000086 0.000098 -0.004580 -0.000076 0.000032 12 C -0.004795 -0.007626 0.011539 0.201991 -0.005096 0.003836 13 H 0.000024 -0.000000 0.000032 -0.003409 -0.000068 0.000039 14 H 0.000056 0.000001 -0.000011 -0.017407 0.000172 -0.000053 15 H 0.000031 0.000002 0.000013 0.011374 0.000013 -0.000045 16 H -0.001133 0.000010 -0.000233 0.006369 -0.000007 0.000038 17 H -0.011700 0.002095 0.006616 0.005522 0.000029 0.000014 18 H 0.005555 0.000881 -0.013785 -0.000123 -0.000013 -0.000015 19 O 8.293774 0.186559 -0.064530 -0.069752 -0.009186 0.001744 20 H 0.186559 0.528168 -0.011196 -0.021224 -0.000231 0.000150 21 H -0.064530 -0.011196 0.654013 0.051671 0.000000 0.001920 22 C -0.069752 -0.021224 0.051671 6.128315 0.425362 0.386872 23 H -0.009186 -0.000231 0.000000 0.425362 0.528287 -0.029937 24 H 0.001744 0.000150 0.001920 0.386872 -0.029937 0.566453 25 H 0.000248 0.000030 -0.000154 0.437256 -0.031935 -0.030999 26 H 0.001934 0.000064 0.004265 0.011552 -0.000395 0.002341 27 H -0.001095 0.000038 0.001503 -0.034628 0.000132 0.000128 28 H 0.000345 -0.000010 -0.000084 0.001790 0.000020 0.000015 29 H -0.000016 0.000013 -0.000914 0.000148 0.000027 -0.000021 25 26 27 28 29 1 C 0.005747 -0.087816 -0.022671 0.357545 0.510898 2 C -0.030529 0.510220 0.407177 0.033395 -0.113783 3 C -0.039016 -0.096337 -0.037305 -0.052298 0.054416 4 C 0.023152 -0.045626 0.042848 -0.021002 0.006597 5 C 0.001037 0.010135 -0.013618 0.029868 -0.013155 6 C -0.003576 0.035739 0.028561 -0.042310 -0.091536 7 C -0.035068 0.018451 -0.012978 0.036957 0.004690 8 C -0.003798 0.006293 0.005813 0.004622 0.004323 9 H 0.000123 0.000009 0.000014 0.000032 0.000011 10 H 0.000143 -0.000008 0.000054 -0.000003 0.000025 11 H -0.000061 0.000028 0.000016 0.000026 -0.000023 12 C 0.010658 -0.008114 -0.017131 -0.004965 -0.007145 13 H 0.000032 0.000019 0.000331 0.000195 -0.000076 14 H -0.000472 -0.000012 -0.000107 0.000338 -0.000006 15 H -0.000582 0.000027 -0.004034 -0.004008 0.000051 16 H 0.000002 -0.000122 -0.000372 -0.006253 -0.000297 17 H 0.000039 -0.000055 0.000211 -0.000655 0.000606 18 H 0.000014 -0.000353 -0.000035 0.000688 0.003136 19 O 0.000248 0.001934 -0.001095 0.000345 -0.000016 20 H 0.000030 0.000064 0.000038 -0.000010 0.000013 21 H -0.000154 0.004265 0.001503 -0.000084 -0.000914 22 C 0.437256 0.011552 -0.034628 0.001790 0.000148 23 H -0.031935 -0.000395 0.000132 0.000020 0.000027 24 H -0.030999 0.002341 0.000128 0.000015 -0.000021 25 H 0.572510 0.000228 0.003238 -0.000027 -0.000027 26 H 0.000228 0.597944 -0.043833 0.006302 -0.013481 27 H 0.003238 -0.043833 0.607834 -0.019540 0.006032 28 H -0.000027 0.006302 -0.019540 0.622878 -0.045400 29 H -0.000027 -0.013481 0.006032 -0.045400 0.601731 Mulliken charges: 1 1 C -0.289528 2 C -0.488244 3 C 0.645058 4 C -0.084589 5 C -0.373444 6 C -0.065744 7 C 0.190429 8 C -0.501274 9 H 0.151283 10 H 0.123622 11 H 0.116710 12 C -0.407253 13 H 0.123310 14 H 0.127936 15 H 0.120767 16 H 0.068204 17 H 0.115510 18 H 0.099603 19 O -0.459640 20 H 0.270473 21 H 0.063106 22 C -0.331722 23 H 0.153414 24 H 0.121495 25 H 0.121787 26 H 0.090604 27 H 0.103415 28 H 0.101539 29 H 0.093174 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.094815 2 C -0.294225 3 C 0.645058 4 C -0.021483 5 C -0.158332 6 C 0.002459 7 C 0.190429 8 C -0.109659 12 C -0.035240 19 O -0.189167 22 C 0.064974 APT charges: 1 1 C 0.065701 2 C 0.057129 3 C 0.033798 4 C 0.465225 5 C 0.002610 6 C 0.075566 7 C 0.072904 8 C 0.022756 9 H 0.020339 10 H -0.022748 11 H -0.033494 12 C 0.035806 13 H -0.026288 14 H -0.021626 15 H -0.011814 16 H -0.055402 17 H -0.022019 18 H -0.043646 19 O -0.608007 20 H 0.232678 21 H -0.085030 22 C 0.044036 23 H 0.000810 24 H -0.025009 25 H -0.020679 26 H -0.040541 27 H -0.030253 28 H -0.038341 29 H -0.044460 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017101 2 C -0.013665 3 C 0.033798 4 C 0.380195 5 C -0.063055 6 C 0.020163 7 C 0.072904 8 C -0.013147 12 C -0.023922 19 O -0.375329 22 C -0.000842 Electronic spatial extent (au): = 1531.8221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0656 Y= 1.4552 Z= -0.0697 Tot= 1.4584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8839 YY= -71.2689 ZZ= -71.3995 XY= 4.2829 XZ= -0.8040 YZ= -0.3672 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6335 YY= -0.7514 ZZ= -0.8821 XY= 4.2829 XZ= -0.8040 YZ= -0.3672 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7356 YYY= 0.8812 ZZZ= -2.4374 XYY= 5.9483 XXY= 12.3793 XXZ= -4.8921 XZZ= 3.3717 YZZ= 1.3538 YYZ= 1.0178 XYZ= 0.0345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.3485 YYYY= -688.4500 ZZZZ= -609.1158 XXXY= 30.9200 XXXZ= -23.3817 YYYX= 1.7101 YYYZ= -1.5143 ZZZX= 1.9520 ZZZY= -0.0296 XXYY= -257.6166 XXZZ= -232.3418 YYZZ= -223.7632 XXYZ= -2.6045 YYXZ= -0.1121 ZZXY= 4.0427 N-N= 7.163269841326D+02 E-N=-2.518688456521D+03 KE= 4.650912568736D+02 Exact polarizability: 118.246 0.470 117.123 0.091 0.127 113.698 Approx polarizability: 167.108 0.508 166.830 -0.165 0.646 164.662 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 --- -7.6930 -4.0107 0.0003 0.0004 0.0005 5.1014 Low frequencies --- 124.5186 184.6150 209.9378 Diagonal vibrational polarizability: 18.9008771 2.2690999 51.8651383 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 -- 124.5184 184.6136 209.9364 Red. masses -- 1.9031 1.4006 1.1615 Frc consts -- 0.0174 0.0281 0.0302 IR Inten -- 1.5094 2.3944 13.3470 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.03 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 2 6 -0.01 -0.06 0.02 0.01 -0.02 0.00 0.02 0.03 -0.01 3 6 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 4 6 -0.03 0.03 -0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.01 5 6 -0.01 -0.07 -0.08 0.00 -0.01 -0.02 -0.00 -0.03 -0.02 6 6 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 7 6 -0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 8 6 -0.04 -0.04 0.02 -0.03 -0.07 0.05 -0.02 0.04 -0.05 9 1 0.09 -0.22 0.27 -0.12 0.05 -0.17 -0.00 0.01 0.00 10 1 -0.35 -0.10 -0.08 0.22 0.02 0.23 -0.08 -0.00 -0.13 11 1 0.13 0.20 -0.11 -0.16 -0.35 0.16 -0.00 0.15 -0.07 12 6 -0.06 0.04 -0.00 -0.05 0.07 -0.02 0.01 -0.03 0.03 13 1 0.06 -0.20 -0.06 -0.20 0.47 0.04 -0.12 0.18 0.09 14 1 -0.09 0.14 0.27 -0.14 -0.09 -0.39 0.03 -0.11 -0.19 15 1 -0.17 0.21 -0.22 0.13 -0.10 0.26 0.12 -0.16 0.23 16 1 -0.06 0.00 0.03 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 17 1 -0.04 -0.20 -0.05 0.01 -0.04 -0.01 -0.01 -0.06 -0.01 18 1 0.04 -0.07 -0.21 0.01 -0.01 -0.05 0.01 -0.03 -0.05 19 8 0.07 0.11 0.10 0.04 0.07 0.05 0.03 0.02 0.04 20 1 0.01 0.17 0.04 -0.01 0.11 -0.05 0.16 0.02 0.47 21 1 -0.13 0.10 -0.03 -0.06 0.05 0.01 -0.03 0.02 -0.01 22 6 0.05 -0.04 -0.07 0.02 -0.04 -0.05 -0.02 -0.01 -0.01 23 1 0.03 -0.02 -0.13 0.12 0.05 -0.05 -0.33 -0.22 -0.11 24 1 0.09 -0.07 -0.09 -0.09 -0.06 0.03 0.32 -0.06 -0.21 25 1 0.07 -0.07 -0.05 0.02 -0.14 -0.17 -0.04 0.24 0.29 26 1 -0.04 -0.12 0.10 0.01 -0.02 -0.00 0.05 0.05 -0.05 27 1 -0.06 -0.09 -0.07 0.01 -0.01 0.01 0.04 0.06 0.04 28 1 0.06 0.17 0.03 0.01 -0.01 -0.01 -0.01 -0.05 -0.00 29 1 0.20 0.01 0.04 0.02 -0.01 0.00 -0.05 0.00 -0.03 4 5 6 A A A Frequencies -- 213.8296 218.6841 230.0368 Red. masses -- 1.2754 1.1569 1.8025 Frc consts -- 0.0344 0.0326 0.0562 IR Inten -- 81.0032 0.8321 0.1407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.03 -0.03 2 6 0.00 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.02 -0.03 3 6 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.03 4 6 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 0.00 0.03 0.01 0.02 -0.01 -0.01 6 6 -0.01 0.01 0.01 0.01 0.02 -0.01 -0.00 0.01 -0.02 7 6 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 8 6 0.04 -0.03 0.07 0.03 -0.03 0.06 -0.06 0.04 -0.07 9 1 0.03 -0.00 0.06 -0.07 0.11 -0.14 -0.18 0.19 -0.32 10 1 0.07 0.00 0.14 0.30 0.06 0.24 0.22 0.09 0.00 11 1 0.05 -0.12 0.06 -0.08 -0.33 0.16 -0.25 -0.15 0.07 12 6 -0.02 0.02 -0.02 -0.00 0.01 -0.02 0.07 -0.06 0.15 13 1 0.04 -0.06 -0.06 0.09 -0.18 -0.06 0.04 -0.34 0.20 14 1 -0.05 0.06 0.08 0.00 0.09 0.17 0.22 0.04 0.37 15 1 -0.08 0.09 -0.12 -0.10 0.11 -0.17 0.04 0.02 0.06 16 1 -0.02 0.01 0.01 0.01 0.03 -0.00 0.02 0.02 -0.03 17 1 -0.00 0.02 0.01 0.02 0.05 0.01 0.03 -0.02 0.00 18 1 -0.02 0.01 0.02 -0.01 0.03 0.03 0.02 -0.01 -0.02 19 8 -0.00 0.01 -0.10 -0.03 -0.01 0.00 0.03 0.02 0.07 20 1 0.30 0.01 0.86 -0.05 -0.02 -0.11 0.06 0.02 0.17 21 1 0.02 -0.04 -0.01 -0.00 -0.00 0.02 -0.03 0.03 0.01 22 6 -0.01 -0.01 -0.01 0.01 -0.02 -0.05 -0.08 -0.06 -0.08 23 1 0.10 0.06 0.02 -0.31 -0.21 -0.19 0.05 0.04 -0.05 24 1 -0.12 -0.01 0.07 0.37 -0.09 -0.26 -0.25 -0.13 0.07 25 1 -0.01 -0.09 -0.12 0.01 0.20 0.25 -0.11 -0.16 -0.29 26 1 0.00 -0.01 0.02 -0.04 -0.03 0.04 0.02 0.02 -0.04 27 1 0.00 -0.01 -0.00 -0.04 -0.04 -0.04 0.00 0.04 -0.02 28 1 0.00 0.02 0.03 0.01 0.05 -0.00 0.01 0.04 -0.03 29 1 0.02 0.00 0.02 0.05 0.01 0.02 0.02 0.02 -0.04 7 8 9 A A A Frequencies -- 246.9219 263.0839 281.9811 Red. masses -- 2.0769 2.5246 2.7379 Frc consts -- 0.0746 0.1029 0.1283 IR Inten -- 2.2512 0.9401 4.3785 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 0.09 0.09 0.09 0.05 -0.01 0.03 2 6 -0.05 -0.07 0.01 0.05 0.03 0.06 0.03 -0.06 -0.01 3 6 -0.01 -0.01 -0.00 -0.02 0.02 0.01 0.02 -0.07 -0.01 4 6 -0.03 -0.00 -0.01 -0.03 -0.01 -0.07 0.03 -0.03 0.00 5 6 0.01 -0.04 -0.04 -0.06 -0.09 -0.13 0.00 -0.01 0.03 6 6 -0.00 0.01 0.00 -0.07 0.01 0.04 0.01 -0.02 0.02 7 6 -0.02 -0.01 -0.02 -0.01 0.01 0.02 -0.01 -0.04 -0.02 8 6 -0.06 0.05 -0.10 0.14 0.09 0.04 -0.08 -0.02 -0.09 9 1 -0.18 0.20 -0.34 0.09 0.22 0.04 -0.16 0.07 -0.27 10 1 0.20 0.09 -0.07 0.30 0.12 0.08 0.09 0.00 -0.06 11 1 -0.25 -0.10 0.03 0.16 -0.04 0.04 -0.22 -0.12 0.02 12 6 -0.02 -0.01 -0.05 0.03 -0.11 -0.08 -0.04 0.00 -0.04 13 1 0.00 -0.02 -0.06 0.04 -0.00 -0.09 0.04 -0.10 -0.08 14 1 -0.02 -0.02 -0.05 0.08 -0.16 -0.23 -0.08 0.05 0.09 15 1 -0.04 -0.02 -0.06 0.02 -0.24 0.01 -0.09 0.10 -0.16 16 1 -0.03 0.03 0.02 -0.17 0.02 0.10 0.01 0.00 0.02 17 1 -0.01 -0.09 -0.03 -0.16 -0.22 -0.13 0.01 0.00 0.03 18 1 0.04 -0.04 -0.09 0.03 -0.09 -0.25 -0.01 -0.01 0.04 19 8 -0.05 -0.07 0.08 -0.02 -0.02 0.01 0.13 0.15 -0.10 20 1 0.07 -0.13 0.31 -0.06 -0.02 -0.13 0.02 0.29 -0.12 21 1 -0.04 0.02 -0.02 -0.04 0.07 -0.14 -0.03 -0.04 0.04 22 6 0.16 0.12 0.07 -0.12 -0.01 0.02 -0.13 0.03 0.19 23 1 0.27 0.17 0.13 -0.10 -0.04 0.07 -0.21 -0.18 0.38 24 1 0.11 0.30 0.02 -0.18 -0.05 0.08 -0.12 0.14 0.14 25 1 0.26 0.02 0.15 -0.18 0.02 -0.07 -0.23 0.24 0.28 26 1 -0.10 -0.13 0.12 0.09 -0.04 0.09 0.03 -0.10 0.02 27 1 -0.10 -0.13 -0.10 0.02 0.04 0.04 0.02 -0.08 -0.04 28 1 0.04 0.14 0.00 0.08 0.23 0.16 0.04 0.04 0.05 29 1 0.16 0.00 0.06 0.23 0.06 0.06 0.10 -0.03 0.03 10 11 12 A A A Frequencies -- 332.0633 385.4148 396.1869 Red. masses -- 2.0145 2.7343 2.6046 Frc consts -- 0.1309 0.2393 0.2409 IR Inten -- 2.1355 0.5899 0.7439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.03 -0.09 -0.13 0.07 -0.01 -0.01 -0.10 2 6 0.13 0.10 0.01 -0.04 -0.15 0.01 -0.08 0.01 -0.02 3 6 0.01 -0.00 -0.01 0.05 0.02 -0.05 -0.02 -0.04 0.07 4 6 0.02 -0.04 -0.03 0.03 0.04 -0.08 -0.01 -0.06 0.02 5 6 -0.03 -0.03 -0.01 -0.01 0.00 -0.12 -0.01 -0.10 0.01 6 6 -0.05 -0.01 0.03 -0.01 0.03 0.00 0.00 -0.10 -0.01 7 6 -0.04 0.00 0.00 0.06 0.04 -0.04 -0.01 -0.03 0.08 8 6 -0.01 0.04 -0.01 0.07 0.02 -0.01 0.10 0.19 -0.00 9 1 -0.06 0.14 -0.08 0.08 0.01 0.02 0.02 0.45 0.02 10 1 0.13 0.06 0.02 0.07 0.03 0.04 0.36 0.15 -0.17 11 1 -0.06 -0.05 0.03 0.10 -0.02 -0.02 0.10 0.21 -0.01 12 6 -0.07 0.02 -0.10 0.05 0.18 0.09 -0.08 0.11 0.08 13 1 0.10 -0.14 -0.20 -0.03 0.17 0.14 -0.07 0.14 0.07 14 1 -0.13 0.09 0.10 -0.03 0.20 0.17 -0.23 0.11 0.15 15 1 -0.21 0.15 -0.30 0.16 0.29 0.08 -0.02 0.24 0.02 16 1 -0.05 -0.00 0.02 -0.07 0.03 0.04 0.03 -0.20 -0.05 17 1 -0.09 -0.02 -0.05 -0.11 -0.08 -0.14 0.02 -0.09 0.02 18 1 -0.00 -0.04 -0.00 0.06 0.00 -0.19 -0.03 -0.10 -0.01 19 8 0.08 -0.03 0.10 0.01 -0.06 0.05 0.04 0.02 -0.07 20 1 0.04 -0.02 -0.00 0.06 -0.15 0.01 -0.04 0.10 -0.11 21 1 -0.01 -0.00 -0.04 0.03 0.10 -0.14 0.00 -0.05 0.00 22 6 0.03 0.00 -0.01 -0.08 0.04 0.02 0.05 -0.08 0.02 23 1 0.07 0.04 -0.01 -0.12 -0.09 0.16 0.05 -0.01 -0.07 24 1 0.01 0.02 0.00 -0.13 0.06 0.05 0.10 -0.11 0.01 25 1 0.05 -0.04 -0.03 -0.19 0.19 -0.00 0.10 -0.15 0.04 26 1 0.27 0.21 -0.22 -0.13 -0.15 0.09 -0.15 0.04 0.01 27 1 0.25 0.21 0.25 0.02 -0.31 -0.04 -0.13 0.03 -0.07 28 1 -0.08 -0.32 0.09 -0.08 -0.25 0.02 -0.02 0.07 -0.13 29 1 -0.35 -0.02 -0.02 -0.21 -0.10 0.19 0.05 -0.02 -0.14 13 14 15 A A A Frequencies -- 418.7072 432.2203 487.8137 Red. masses -- 3.3773 2.2290 2.0383 Frc consts -- 0.3488 0.2453 0.2858 IR Inten -- 4.3589 0.1119 0.9776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.01 0.07 0.02 0.00 0.03 0.02 -0.03 2 6 -0.10 -0.05 -0.05 0.10 -0.03 -0.06 -0.02 -0.02 -0.02 3 6 -0.05 -0.01 -0.08 -0.04 -0.09 -0.10 0.08 0.06 0.01 4 6 0.07 -0.12 -0.05 -0.07 -0.05 -0.01 0.09 0.04 -0.07 5 6 0.07 -0.02 0.03 -0.06 0.08 0.05 -0.08 0.11 -0.00 6 6 -0.02 0.13 0.01 -0.05 -0.01 -0.04 -0.05 -0.10 0.00 7 6 -0.13 0.07 -0.02 -0.05 -0.05 -0.09 0.02 -0.04 0.08 8 6 -0.01 0.06 0.12 0.11 -0.02 -0.02 -0.05 0.02 0.03 9 1 0.03 0.07 0.27 0.13 0.07 0.16 -0.06 0.04 -0.00 10 1 -0.02 0.10 0.23 0.14 -0.01 0.00 -0.04 -0.02 -0.07 11 1 0.16 -0.06 0.02 0.28 -0.07 -0.13 -0.09 0.11 0.05 12 6 -0.07 -0.11 0.04 -0.05 0.03 0.08 -0.04 -0.03 -0.02 13 1 -0.14 -0.14 0.09 -0.22 0.02 0.19 0.08 0.07 -0.11 14 1 0.15 -0.12 -0.06 -0.07 0.05 0.14 -0.14 -0.06 -0.08 15 1 -0.09 -0.28 0.15 0.12 0.13 0.14 -0.12 -0.04 -0.08 16 1 0.06 0.22 -0.02 -0.06 0.05 -0.03 -0.08 -0.20 0.01 17 1 -0.04 0.02 -0.04 0.02 0.34 -0.00 -0.04 0.46 -0.11 18 1 0.19 -0.03 0.11 -0.18 0.08 0.30 -0.32 0.12 0.28 19 8 0.22 -0.05 -0.02 -0.02 -0.00 0.07 0.08 -0.07 0.06 20 1 0.08 0.08 -0.16 -0.06 0.02 0.03 0.13 -0.15 0.00 21 1 0.04 -0.16 0.00 -0.13 -0.10 0.05 0.12 0.08 -0.12 22 6 0.02 0.08 -0.03 0.01 0.03 0.01 -0.02 0.00 -0.02 23 1 0.08 0.10 0.02 0.08 -0.00 0.14 -0.08 -0.03 -0.04 24 1 0.02 0.23 -0.10 -0.03 0.22 -0.04 -0.04 -0.13 0.05 25 1 0.10 0.03 0.06 0.05 0.02 0.10 -0.11 0.07 -0.13 26 1 -0.18 -0.10 0.07 0.25 -0.08 -0.14 -0.17 -0.03 0.13 27 1 -0.10 -0.18 -0.16 0.12 0.08 0.04 -0.06 -0.16 -0.19 28 1 -0.09 -0.02 -0.06 0.07 0.15 0.11 0.01 0.20 0.03 29 1 -0.14 0.06 0.13 0.19 -0.00 -0.03 0.20 -0.02 -0.10 16 17 18 A A A Frequencies -- 530.0215 580.4670 626.8700 Red. masses -- 3.5797 3.7315 3.4733 Frc consts -- 0.5925 0.7408 0.8042 IR Inten -- 2.0940 0.2797 0.1921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.16 0.04 0.03 -0.05 0.08 -0.01 0.03 0.04 2 6 -0.10 0.10 -0.01 -0.01 0.02 0.08 -0.12 0.09 0.15 3 6 -0.01 0.00 0.01 -0.02 0.14 -0.03 -0.06 0.00 0.11 4 6 0.02 -0.09 0.03 0.07 0.06 0.07 0.02 0.03 -0.11 5 6 -0.13 -0.08 0.09 0.08 -0.07 0.09 0.07 0.13 -0.14 6 6 -0.14 0.01 0.08 0.04 -0.10 0.06 0.08 0.08 -0.01 7 6 0.09 -0.02 -0.06 -0.03 -0.12 -0.02 -0.03 -0.06 -0.05 8 6 0.06 -0.14 -0.12 0.09 -0.07 -0.11 0.08 -0.12 -0.13 9 1 0.08 -0.27 -0.21 0.05 0.08 -0.05 0.07 -0.04 -0.08 10 1 -0.03 -0.11 -0.03 0.21 -0.11 -0.23 0.13 -0.13 -0.16 11 1 -0.01 -0.17 -0.07 0.12 -0.03 -0.14 0.12 -0.11 -0.16 12 6 0.15 0.10 -0.02 -0.16 -0.06 0.04 -0.12 -0.05 0.03 13 1 0.07 0.17 0.02 -0.19 -0.00 0.06 -0.25 -0.11 0.12 14 1 0.00 0.10 0.02 -0.30 -0.06 0.10 -0.10 -0.02 0.11 15 1 0.27 0.23 -0.02 -0.07 0.07 0.02 -0.00 0.01 0.08 16 1 -0.10 -0.01 0.05 0.08 0.02 0.06 -0.01 0.16 0.05 17 1 -0.26 -0.15 0.05 0.10 -0.17 0.14 0.04 0.29 -0.22 18 1 -0.01 -0.09 0.04 0.03 -0.06 -0.07 0.03 0.13 0.03 19 8 0.12 -0.04 -0.01 0.00 -0.00 -0.04 0.06 -0.02 0.00 20 1 0.04 0.06 -0.03 0.03 -0.04 -0.04 0.06 -0.03 -0.02 21 1 0.05 -0.09 0.01 0.12 0.01 0.10 0.03 0.10 -0.18 22 6 0.02 -0.00 -0.01 -0.09 0.23 -0.18 0.03 -0.12 0.11 23 1 0.03 0.06 -0.10 -0.13 0.24 -0.25 0.01 -0.05 -0.02 24 1 0.07 -0.02 -0.04 -0.07 0.12 -0.14 0.08 -0.22 0.12 25 1 0.08 -0.07 0.02 -0.12 0.23 -0.24 0.07 -0.19 0.08 26 1 -0.10 0.08 0.00 -0.03 0.01 0.12 -0.09 0.14 0.09 27 1 -0.09 0.09 -0.01 0.03 -0.08 0.05 -0.15 0.20 0.20 28 1 -0.14 0.41 0.13 0.02 0.00 0.07 -0.00 -0.08 -0.13 29 1 0.13 0.10 -0.06 0.07 -0.06 0.01 -0.14 0.06 0.08 19 20 21 A A A Frequencies -- 649.2928 721.3910 789.5123 Red. masses -- 2.9833 3.2833 1.5855 Frc consts -- 0.7410 1.0067 0.5823 IR Inten -- 4.7512 0.7254 2.3256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.09 -0.03 -0.08 0.13 0.03 -0.06 -0.02 0.02 2 6 0.06 -0.02 -0.14 -0.01 -0.01 -0.13 -0.07 -0.04 0.01 3 6 0.18 0.01 -0.01 -0.02 -0.09 -0.11 -0.06 -0.06 -0.04 4 6 0.10 0.13 0.08 -0.06 -0.04 -0.09 0.08 0.10 0.04 5 6 -0.02 -0.00 0.05 0.09 0.07 -0.04 0.04 0.07 -0.03 6 6 -0.07 0.08 0.02 0.07 0.08 0.13 -0.01 -0.05 0.01 7 6 -0.04 -0.01 -0.04 0.12 -0.14 0.21 0.01 -0.01 -0.01 8 6 0.04 -0.02 -0.04 0.03 -0.04 0.02 -0.02 0.03 0.03 9 1 0.06 0.01 0.07 -0.03 0.04 -0.12 -0.02 0.04 0.05 10 1 0.08 0.01 0.03 0.11 -0.15 -0.27 -0.02 0.03 0.04 11 1 0.16 -0.13 -0.12 -0.15 0.21 0.12 -0.02 0.03 0.03 12 6 -0.13 -0.06 0.03 -0.01 -0.04 0.05 0.01 -0.01 -0.01 13 1 -0.15 -0.04 0.03 0.22 0.18 -0.13 -0.00 -0.01 -0.00 14 1 -0.16 -0.06 0.02 -0.36 -0.11 -0.00 0.01 -0.00 0.00 15 1 -0.12 -0.04 0.03 -0.10 0.06 -0.10 0.04 0.02 -0.00 16 1 0.04 0.13 -0.04 0.07 -0.11 0.10 -0.00 -0.11 -0.01 17 1 -0.11 -0.36 0.14 -0.07 -0.01 -0.09 0.03 -0.12 0.04 18 1 0.11 0.00 -0.32 0.25 0.05 -0.04 -0.01 0.09 -0.27 19 8 -0.07 -0.01 0.01 -0.05 0.03 0.02 0.03 -0.02 -0.01 20 1 0.09 -0.21 -0.01 -0.06 0.04 0.02 0.12 -0.16 -0.05 21 1 0.16 0.12 0.07 -0.18 -0.09 0.01 0.10 0.02 0.10 22 6 0.06 -0.10 0.08 -0.02 0.01 -0.04 -0.01 -0.02 -0.01 23 1 -0.01 -0.21 0.14 0.00 -0.03 0.04 0.05 -0.03 0.07 24 1 0.02 -0.23 0.17 -0.05 0.11 -0.07 -0.02 0.15 -0.08 25 1 -0.08 0.03 -0.04 -0.02 0.04 -0.02 0.05 -0.05 0.11 26 1 -0.09 -0.01 -0.02 0.12 -0.11 -0.14 0.20 0.11 -0.38 27 1 0.06 -0.16 -0.26 0.03 0.01 -0.07 0.12 0.20 0.41 28 1 -0.07 0.07 0.07 -0.07 -0.02 -0.04 -0.09 0.39 -0.03 29 1 -0.06 0.09 -0.00 -0.20 0.15 0.14 0.35 -0.11 0.07 22 23 24 A A A Frequencies -- 845.6907 859.2731 871.5378 Red. masses -- 2.1162 2.8922 1.8508 Frc consts -- 0.8917 1.2582 0.8283 IR Inten -- 2.4523 5.7633 1.4114 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 -0.05 0.06 -0.02 -0.03 -0.05 0.12 0.04 2 6 0.02 0.01 -0.05 -0.08 0.07 -0.02 0.03 0.06 0.09 3 6 -0.10 -0.04 0.02 0.02 -0.06 -0.08 -0.03 -0.06 -0.08 4 6 0.02 0.04 0.10 0.05 0.07 -0.13 0.04 0.05 0.04 5 6 -0.14 0.11 -0.02 -0.05 -0.08 0.08 0.07 0.01 -0.04 6 6 0.00 0.05 0.05 0.14 -0.06 0.26 -0.02 -0.12 -0.03 7 6 0.02 -0.01 0.03 -0.04 0.01 -0.06 -0.02 -0.00 -0.02 8 6 0.02 -0.01 -0.00 -0.03 0.03 -0.01 -0.02 0.01 0.00 9 1 0.00 -0.02 -0.05 0.02 -0.01 0.13 -0.01 0.04 0.07 10 1 0.02 -0.04 -0.06 -0.05 0.12 0.21 0.00 0.03 0.05 11 1 -0.05 0.04 0.04 0.11 -0.16 -0.09 0.04 -0.04 -0.04 12 6 -0.00 0.00 0.01 0.01 0.02 -0.03 0.03 0.02 -0.01 13 1 0.03 0.02 -0.01 -0.10 -0.09 0.05 -0.01 -0.00 0.01 14 1 -0.03 -0.00 0.01 0.16 0.06 0.02 0.06 0.03 0.00 15 1 -0.02 -0.00 -0.00 0.07 -0.01 0.04 0.05 0.02 0.00 16 1 -0.12 0.09 0.13 0.21 0.12 0.25 -0.04 -0.31 -0.05 17 1 -0.23 -0.24 0.05 -0.31 0.05 -0.09 0.23 0.04 0.03 18 1 -0.11 0.12 -0.41 -0.18 -0.07 0.12 -0.12 0.03 -0.08 19 8 0.07 -0.06 -0.02 -0.05 0.03 0.02 -0.01 0.00 -0.01 20 1 0.08 -0.07 -0.04 0.08 -0.16 -0.01 0.06 -0.09 -0.03 21 1 0.08 -0.07 0.17 -0.03 0.16 -0.18 0.01 -0.03 0.12 22 6 -0.05 0.01 -0.01 0.01 -0.03 -0.02 -0.01 -0.05 -0.02 23 1 0.04 0.15 -0.10 0.05 -0.15 0.18 0.10 -0.11 0.19 24 1 0.04 0.14 -0.12 -0.08 0.12 -0.03 -0.07 0.23 -0.10 25 1 0.13 -0.16 0.14 -0.03 0.07 0.03 0.05 -0.02 0.14 26 1 0.02 -0.14 0.10 -0.05 0.07 -0.06 0.00 -0.23 0.40 27 1 -0.19 0.11 -0.21 -0.14 0.16 -0.01 -0.14 -0.06 -0.19 28 1 0.17 -0.39 -0.06 0.06 -0.13 -0.29 -0.03 -0.19 0.19 29 1 -0.21 0.03 -0.10 -0.04 0.00 -0.17 -0.36 0.19 -0.19 25 26 27 A A A Frequencies -- 913.9621 926.9100 946.1837 Red. masses -- 2.0786 2.4094 1.9484 Frc consts -- 1.0230 1.2197 1.0277 IR Inten -- 7.2804 3.3177 1.6486 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.09 0.03 -0.10 0.09 -0.06 0.04 -0.04 2 6 -0.03 0.05 0.18 -0.04 0.12 -0.12 0.06 -0.07 -0.00 3 6 0.11 -0.03 -0.08 0.05 0.02 -0.02 -0.02 0.00 0.04 4 6 -0.07 -0.06 0.03 -0.05 -0.10 0.04 -0.02 -0.04 0.00 5 6 -0.06 0.07 0.01 0.11 0.13 -0.08 -0.01 0.04 -0.03 6 6 0.00 0.04 -0.03 -0.04 -0.08 0.11 0.06 -0.06 0.07 7 6 0.03 0.02 0.02 -0.01 -0.00 -0.05 0.03 0.15 0.04 8 6 0.02 0.00 -0.00 -0.03 0.03 -0.00 0.07 -0.01 -0.09 9 1 0.02 -0.05 -0.05 0.01 -0.00 0.08 0.13 -0.28 -0.20 10 1 -0.01 0.00 0.00 -0.04 0.08 0.14 -0.11 0.06 0.14 11 1 -0.03 0.02 0.02 0.06 -0.10 -0.05 -0.00 -0.14 -0.02 12 6 -0.04 -0.02 0.03 0.00 0.01 -0.02 -0.10 0.04 0.03 13 1 0.06 0.02 -0.04 -0.11 -0.05 0.05 -0.04 -0.19 0.01 14 1 -0.07 -0.04 -0.03 0.07 0.04 0.03 0.33 0.06 -0.09 15 1 -0.12 -0.05 -0.01 0.08 0.02 0.03 -0.34 -0.31 0.11 16 1 -0.00 0.03 -0.03 -0.32 -0.16 0.26 0.08 -0.44 0.00 17 1 -0.11 -0.19 0.08 0.10 -0.05 -0.03 -0.10 -0.02 -0.05 18 1 0.09 0.06 -0.19 0.20 0.12 -0.18 -0.03 0.04 -0.07 19 8 0.02 -0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 20 1 -0.08 0.12 0.03 -0.13 0.18 0.04 -0.06 0.08 0.02 21 1 -0.08 -0.18 0.14 -0.09 -0.25 0.22 -0.02 -0.06 0.02 22 6 0.06 -0.01 -0.07 0.03 0.01 0.02 -0.03 0.02 0.01 23 1 0.04 -0.35 0.37 -0.04 -0.02 -0.04 -0.01 0.12 -0.11 24 1 -0.19 0.16 0.02 0.03 -0.17 0.10 0.04 -0.01 -0.03 25 1 -0.20 0.36 -0.13 -0.05 0.04 -0.11 0.05 -0.08 0.03 26 1 -0.10 0.16 0.13 -0.27 0.20 0.00 0.10 -0.09 -0.03 27 1 -0.01 -0.00 0.16 -0.06 -0.02 -0.26 0.13 -0.12 0.04 28 1 -0.01 0.09 -0.22 0.02 0.05 0.19 -0.06 0.10 -0.06 29 1 0.10 -0.05 -0.17 0.15 -0.13 -0.06 0.05 0.02 -0.06 28 29 30 A A A Frequencies -- 956.8707 961.5307 976.1810 Red. masses -- 1.5379 1.8040 1.9468 Frc consts -- 0.8296 0.9827 1.0931 IR Inten -- 1.3025 2.1469 4.6276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 -0.05 0.05 -0.05 0.02 0.10 0.07 2 6 0.05 -0.03 0.03 0.05 -0.05 0.04 -0.07 -0.03 -0.05 3 6 -0.01 0.01 0.02 -0.00 0.01 0.03 0.05 -0.01 0.00 4 6 -0.03 -0.01 -0.03 -0.06 -0.00 -0.02 -0.01 -0.03 0.14 5 6 -0.01 0.04 0.02 -0.01 0.07 0.01 -0.09 -0.05 -0.11 6 6 0.03 -0.01 0.02 0.06 -0.02 0.04 0.10 -0.01 -0.02 7 6 0.06 -0.04 -0.07 -0.10 -0.08 -0.00 0.01 -0.02 -0.02 8 6 0.01 0.08 0.06 -0.08 -0.05 0.01 -0.03 0.03 -0.01 9 1 0.03 -0.19 -0.16 -0.13 0.38 0.33 0.01 -0.00 0.08 10 1 -0.23 0.10 0.15 0.28 -0.09 -0.17 -0.04 0.08 0.13 11 1 -0.20 0.08 0.20 0.22 -0.03 -0.19 0.06 -0.10 -0.05 12 6 -0.03 -0.08 -0.07 0.08 0.06 -0.04 -0.00 -0.02 -0.01 13 1 -0.42 -0.06 0.19 0.04 -0.06 -0.00 -0.03 -0.00 0.01 14 1 -0.20 0.01 0.21 0.26 0.08 -0.05 -0.06 -0.01 0.03 15 1 0.43 0.28 0.02 0.07 -0.03 0.03 0.05 0.04 -0.01 16 1 0.14 -0.06 -0.05 0.17 -0.04 -0.04 0.01 -0.09 0.02 17 1 -0.11 -0.09 0.01 -0.12 -0.15 0.04 0.14 0.18 -0.07 18 1 0.06 0.04 -0.10 0.06 0.08 -0.23 -0.46 -0.01 -0.01 19 8 0.01 -0.01 0.00 0.03 -0.03 -0.00 0.02 -0.02 -0.02 20 1 -0.02 0.03 0.01 -0.03 0.05 0.01 -0.07 0.10 0.02 21 1 -0.03 -0.03 -0.02 -0.05 -0.08 0.04 0.02 -0.07 0.16 22 6 -0.00 0.03 0.02 0.02 0.05 0.03 0.05 0.04 -0.01 23 1 -0.05 0.06 -0.10 -0.11 0.06 -0.14 -0.08 -0.07 -0.01 24 1 0.04 -0.12 0.05 0.05 -0.24 0.13 -0.01 -0.16 0.12 25 1 -0.01 -0.01 -0.06 -0.07 0.05 -0.16 -0.13 0.19 -0.20 26 1 0.06 -0.11 0.10 0.09 -0.10 0.05 0.11 0.01 -0.24 27 1 0.04 -0.08 -0.00 0.09 -0.10 0.05 0.04 0.10 0.19 28 1 -0.04 0.04 -0.01 -0.05 0.07 -0.07 0.03 -0.17 -0.19 29 1 -0.03 0.04 -0.12 -0.00 0.04 -0.11 -0.22 0.15 0.38 31 32 33 A A A Frequencies -- 1001.0620 1019.3393 1036.4053 Red. masses -- 1.7652 2.2851 1.4680 Frc consts -- 1.0423 1.3989 0.9291 IR Inten -- 1.5931 33.2387 0.7346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.12 -0.06 -0.01 -0.04 -0.03 -0.03 0.05 2 6 -0.02 0.08 -0.06 0.05 0.02 0.04 0.03 0.06 0.01 3 6 0.00 0.01 -0.03 0.04 -0.00 0.01 0.00 0.02 -0.02 4 6 -0.04 0.02 -0.03 0.17 -0.13 0.10 -0.02 -0.02 -0.02 5 6 -0.07 -0.00 0.04 -0.04 -0.01 -0.12 -0.04 0.02 0.01 6 6 0.10 -0.03 -0.08 0.03 0.05 0.03 0.10 -0.02 -0.04 7 6 0.02 0.01 -0.00 -0.01 -0.02 -0.01 0.01 -0.00 -0.02 8 6 0.03 -0.03 0.07 -0.01 -0.04 0.05 -0.04 0.04 -0.04 9 1 -0.06 0.09 -0.14 -0.08 0.15 0.01 0.03 -0.03 0.15 10 1 0.08 -0.17 -0.30 0.10 -0.13 -0.22 -0.05 0.15 0.24 11 1 -0.17 0.30 0.18 -0.04 0.17 0.05 0.14 -0.22 -0.15 12 6 -0.05 0.04 -0.04 0.00 0.00 -0.04 0.03 -0.05 0.07 13 1 -0.21 -0.21 0.09 -0.14 -0.07 0.06 0.26 0.22 -0.11 14 1 0.33 0.11 -0.00 0.08 0.04 0.04 -0.32 -0.13 -0.03 15 1 -0.02 -0.14 0.12 0.12 0.03 0.04 -0.09 0.07 -0.12 16 1 0.29 -0.01 -0.19 0.00 0.19 0.07 0.36 0.04 -0.19 17 1 -0.06 -0.12 0.09 -0.22 0.20 -0.29 -0.12 -0.07 0.00 18 1 -0.12 0.01 -0.14 -0.16 -0.00 0.03 -0.12 0.04 -0.15 19 8 0.02 -0.02 0.00 -0.09 0.07 0.02 0.00 -0.00 0.01 20 1 0.01 -0.01 -0.01 -0.05 0.01 0.03 -0.03 0.04 0.01 21 1 -0.04 -0.00 -0.02 0.10 -0.13 0.16 -0.02 -0.04 -0.01 22 6 0.01 -0.03 -0.00 -0.06 -0.01 -0.02 -0.05 -0.02 0.02 23 1 0.04 -0.08 0.09 0.08 0.11 -0.01 0.04 0.13 -0.08 24 1 -0.03 0.05 -0.01 0.01 0.21 -0.16 0.07 0.06 -0.09 25 1 0.00 0.01 0.03 0.13 -0.15 0.18 0.12 -0.20 0.14 26 1 -0.15 0.11 0.03 -0.17 0.14 0.11 -0.13 0.10 0.11 27 1 -0.00 -0.04 -0.13 0.16 -0.24 -0.03 0.09 -0.17 -0.10 28 1 -0.01 0.05 0.23 -0.08 0.18 -0.18 -0.04 0.12 0.08 29 1 0.07 -0.04 0.22 0.13 -0.05 -0.06 0.11 -0.06 0.10 34 35 36 A A A Frequencies -- 1087.1796 1106.8512 1127.8487 Red. masses -- 1.9292 1.3471 1.5453 Frc consts -- 1.3434 0.9724 1.1581 IR Inten -- 51.3923 4.1601 15.8108 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.03 -0.02 0.02 -0.05 -0.04 -0.01 2 6 -0.07 -0.01 0.02 -0.02 0.01 0.01 0.04 -0.02 -0.04 3 6 0.01 -0.06 0.03 -0.06 -0.01 -0.08 -0.04 -0.00 0.11 4 6 0.15 -0.10 -0.05 0.04 -0.01 0.01 -0.04 0.03 0.09 5 6 -0.04 0.05 0.04 0.02 -0.02 -0.02 0.03 -0.02 -0.06 6 6 -0.02 0.01 -0.09 0.00 -0.03 0.00 0.03 0.03 0.03 7 6 0.04 -0.01 0.01 -0.01 0.01 -0.05 0.02 0.00 -0.00 8 6 -0.03 0.02 -0.01 0.04 0.01 0.03 -0.02 -0.00 -0.01 9 1 -0.01 0.03 0.10 0.01 -0.06 -0.15 -0.01 0.03 0.06 10 1 0.02 0.05 0.08 -0.07 -0.03 -0.05 0.02 0.01 0.02 11 1 0.09 -0.10 -0.09 -0.13 0.13 0.13 0.04 -0.05 -0.05 12 6 -0.01 0.01 -0.00 -0.00 0.01 0.06 -0.00 -0.01 0.00 13 1 -0.03 -0.04 0.01 0.20 0.07 -0.08 -0.02 0.01 0.01 14 1 0.04 0.01 0.00 -0.02 -0.04 -0.09 -0.03 -0.01 0.01 15 1 -0.02 -0.03 0.02 -0.19 -0.07 -0.04 0.00 0.01 -0.01 16 1 0.12 -0.35 -0.24 0.14 0.41 0.00 0.26 0.06 -0.10 17 1 -0.35 -0.12 -0.06 -0.08 0.06 -0.10 -0.25 0.17 -0.27 18 1 0.30 0.02 -0.06 -0.22 0.01 -0.08 0.06 -0.02 0.14 19 8 -0.07 0.07 0.03 -0.01 0.01 0.00 0.02 -0.03 -0.02 20 1 0.04 -0.10 -0.00 0.02 -0.03 -0.01 -0.09 0.15 0.04 21 1 0.11 -0.10 -0.02 -0.04 -0.14 0.17 0.05 0.20 -0.11 22 6 0.01 0.05 -0.01 0.05 0.03 0.06 0.03 -0.01 -0.07 23 1 -0.08 0.01 -0.07 -0.13 -0.01 -0.11 0.05 -0.18 0.19 24 1 0.01 -0.09 0.06 0.07 -0.32 0.20 -0.16 0.18 -0.03 25 1 -0.06 0.08 -0.13 -0.06 0.03 -0.18 -0.10 0.23 -0.01 26 1 0.10 -0.10 -0.04 0.19 -0.23 0.07 0.07 -0.12 0.03 27 1 -0.27 0.33 0.05 -0.08 0.08 -0.01 -0.20 0.23 -0.14 28 1 0.07 -0.12 0.32 -0.03 0.05 0.13 -0.05 0.10 0.44 29 1 -0.09 0.03 0.10 0.03 -0.03 -0.35 0.10 -0.07 -0.19 37 38 39 A A A Frequencies -- 1147.1305 1159.7942 1191.8902 Red. masses -- 2.2049 1.8617 1.6896 Frc consts -- 1.7094 1.4755 1.4142 IR Inten -- 0.3520 5.0301 1.1366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.04 0.06 0.02 -0.04 0.03 0.01 2 6 -0.04 0.03 0.03 -0.06 -0.07 -0.03 0.00 -0.03 -0.01 3 6 0.10 -0.05 -0.05 0.02 0.15 0.03 0.10 -0.10 0.12 4 6 -0.06 0.03 0.06 0.03 -0.07 -0.04 -0.00 -0.04 -0.06 5 6 -0.04 -0.02 -0.02 0.01 0.05 0.04 0.01 0.03 -0.01 6 6 0.03 0.02 -0.01 -0.01 -0.10 0.01 -0.02 -0.02 -0.02 7 6 0.20 -0.04 -0.11 0.00 0.04 -0.09 0.01 -0.07 0.04 8 6 -0.08 0.01 0.05 -0.00 -0.02 0.04 0.01 0.04 -0.02 9 1 -0.09 0.21 0.22 -0.06 0.10 -0.03 0.06 -0.11 -0.02 10 1 0.11 0.02 0.01 0.05 -0.08 -0.13 -0.08 0.08 0.12 11 1 0.08 0.05 -0.05 -0.02 0.14 0.03 -0.01 -0.08 0.01 12 6 -0.08 0.02 0.03 0.00 -0.02 0.03 -0.01 0.04 -0.01 13 1 -0.01 -0.13 -0.01 0.08 0.08 -0.04 -0.01 -0.09 0.00 14 1 0.08 -0.01 -0.07 -0.11 -0.06 -0.03 0.16 0.05 -0.03 15 1 -0.22 -0.18 0.06 -0.07 0.02 -0.06 -0.04 -0.09 0.07 16 1 -0.22 0.01 0.13 -0.02 0.15 0.06 0.04 0.57 0.05 17 1 0.02 0.02 -0.00 -0.04 -0.12 0.07 0.39 -0.07 0.22 18 1 0.32 -0.07 0.25 0.01 0.06 -0.17 -0.28 0.07 -0.23 19 8 0.02 -0.03 -0.02 -0.02 -0.01 0.02 -0.01 0.01 0.01 20 1 -0.02 0.03 0.01 -0.32 0.43 0.12 0.00 -0.02 -0.01 21 1 -0.02 0.24 -0.17 0.27 0.02 -0.22 0.02 -0.03 -0.08 22 6 -0.06 0.02 0.03 -0.01 -0.07 -0.02 -0.05 0.04 -0.05 23 1 -0.00 0.22 -0.18 0.13 -0.08 0.17 0.02 0.12 -0.07 24 1 0.14 -0.03 -0.08 -0.05 0.16 -0.09 -0.02 0.16 -0.12 25 1 0.09 -0.20 0.05 0.06 -0.04 0.18 -0.01 0.03 0.01 26 1 0.16 -0.16 0.04 0.16 -0.10 -0.19 -0.06 0.06 -0.03 27 1 -0.02 0.04 0.06 0.06 0.00 0.16 -0.13 0.17 -0.01 28 1 -0.02 0.04 -0.02 0.05 -0.15 0.02 -0.04 0.04 0.13 29 1 0.00 0.01 -0.33 -0.15 0.10 -0.15 -0.03 0.03 -0.14 40 41 42 A A A Frequencies -- 1215.3107 1223.8124 1234.3118 Red. masses -- 1.6018 1.9901 1.8296 Frc consts -- 1.3939 1.7561 1.6423 IR Inten -- 2.6810 2.8434 10.7275 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.02 0.05 0.00 -0.02 0.00 -0.05 -0.02 2 6 -0.03 -0.06 0.03 -0.06 0.01 0.01 -0.03 -0.01 0.02 3 6 0.11 -0.04 -0.02 -0.01 0.12 -0.08 0.07 0.01 -0.08 4 6 -0.06 0.04 0.03 0.01 0.04 0.02 -0.01 0.01 -0.04 5 6 0.05 0.00 -0.02 0.02 -0.02 -0.01 0.03 -0.04 0.00 6 6 -0.06 -0.03 0.03 -0.05 -0.01 -0.04 -0.03 0.07 0.04 7 6 -0.06 0.02 -0.04 0.05 -0.14 0.14 0.04 0.15 0.10 8 6 0.03 -0.01 0.02 -0.02 0.05 -0.06 -0.04 -0.06 -0.02 9 1 -0.00 -0.01 -0.10 0.09 -0.14 0.10 -0.05 0.10 0.10 10 1 -0.04 -0.06 -0.08 -0.07 0.15 0.22 0.20 -0.07 -0.10 11 1 -0.08 0.09 0.09 0.02 -0.21 -0.06 0.16 -0.01 -0.15 12 6 0.01 0.00 0.01 -0.03 0.06 -0.06 -0.01 -0.06 -0.06 13 1 0.06 0.05 -0.03 -0.11 -0.18 0.03 -0.23 0.02 0.09 14 1 -0.02 -0.02 -0.03 0.27 0.12 0.02 -0.12 0.02 0.17 15 1 -0.02 0.02 -0.04 0.06 -0.11 0.14 0.21 0.11 0.00 16 1 0.31 -0.03 -0.19 0.16 0.32 -0.10 0.16 -0.11 -0.10 17 1 -0.28 0.09 -0.22 -0.24 0.08 -0.17 0.21 0.02 0.07 18 1 0.08 -0.00 0.06 0.08 -0.03 0.08 -0.42 0.01 -0.13 19 8 0.01 -0.02 -0.02 0.00 -0.02 -0.00 -0.00 -0.02 0.01 20 1 0.05 -0.06 -0.01 -0.13 0.18 0.06 -0.18 0.23 0.06 21 1 -0.23 -0.02 0.17 0.00 -0.16 0.21 0.03 -0.13 0.07 22 6 -0.05 0.02 0.02 -0.01 -0.05 0.02 -0.03 0.00 0.04 23 1 0.01 0.17 -0.12 0.05 -0.04 0.08 -0.00 0.10 -0.08 24 1 0.09 0.02 -0.08 0.02 -0.01 -0.01 0.10 -0.05 -0.03 25 1 0.05 -0.12 0.04 0.06 -0.09 0.10 0.05 -0.14 0.02 26 1 -0.28 0.39 -0.20 0.13 -0.10 -0.04 0.13 -0.12 -0.02 27 1 0.02 0.03 0.16 0.22 -0.23 0.13 -0.19 0.21 0.01 28 1 0.09 -0.16 0.29 0.06 -0.08 0.13 0.00 0.02 0.20 29 1 -0.15 0.10 -0.08 -0.05 0.02 -0.03 0.05 -0.06 -0.17 43 44 45 A A A Frequencies -- 1244.7284 1257.5372 1280.0676 Red. masses -- 1.3867 2.2159 1.3100 Frc consts -- 1.2658 2.0646 1.2647 IR Inten -- 21.7536 0.7173 0.7739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.00 0.02 -0.08 0.03 0.02 -0.00 2 6 0.03 0.03 0.03 0.07 -0.03 0.03 -0.00 -0.02 0.01 3 6 0.03 -0.05 -0.06 -0.09 0.04 0.04 -0.10 -0.06 -0.03 4 6 0.02 0.03 0.02 -0.00 0.01 -0.07 0.04 0.00 0.00 5 6 0.03 0.00 0.01 0.08 -0.04 0.03 -0.02 -0.01 0.01 6 6 -0.04 0.02 0.02 -0.09 0.01 0.05 0.03 0.07 0.01 7 6 -0.05 -0.08 -0.03 0.20 -0.03 -0.12 0.02 -0.03 0.00 8 6 0.03 0.02 0.01 -0.06 -0.00 0.03 -0.01 0.01 -0.00 9 1 0.03 -0.07 -0.09 -0.08 0.16 0.16 0.01 -0.01 0.03 10 1 -0.11 0.01 0.01 0.09 0.02 0.04 -0.01 0.02 0.03 11 1 -0.10 0.01 0.10 0.05 0.07 -0.05 -0.00 -0.02 -0.00 12 6 0.01 0.03 0.01 -0.04 0.02 0.03 -0.00 0.01 0.00 13 1 0.09 -0.03 -0.04 0.01 -0.09 -0.00 0.01 -0.02 -0.00 14 1 0.10 0.02 -0.07 -0.00 -0.02 -0.06 0.02 0.00 -0.01 15 1 -0.05 -0.04 0.02 -0.18 -0.13 0.03 -0.02 -0.03 0.02 16 1 0.08 -0.13 -0.08 0.02 0.00 -0.01 -0.06 -0.17 0.02 17 1 -0.05 0.02 -0.04 -0.06 0.06 -0.07 0.17 -0.01 0.10 18 1 -0.07 0.02 -0.04 -0.40 0.01 -0.17 -0.13 0.01 -0.06 19 8 -0.01 -0.04 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 20 1 -0.34 0.45 0.13 0.03 -0.03 -0.01 -0.14 0.19 0.05 21 1 0.28 0.17 -0.23 -0.10 -0.30 0.27 0.24 0.15 -0.23 22 6 -0.02 0.02 0.02 0.02 -0.01 -0.01 0.03 0.02 0.01 23 1 -0.03 0.07 -0.08 0.00 -0.07 0.05 -0.10 -0.07 -0.02 24 1 0.07 -0.06 -0.01 -0.06 0.01 0.04 -0.02 -0.07 0.08 25 1 0.02 -0.08 -0.03 -0.02 0.06 0.01 -0.03 0.02 -0.10 26 1 0.01 -0.05 0.13 -0.21 0.24 0.01 -0.32 0.38 -0.12 27 1 -0.20 0.20 -0.11 -0.09 0.07 -0.08 0.22 -0.28 0.08 28 1 -0.02 0.05 -0.18 0.01 -0.04 0.04 0.04 -0.04 0.34 29 1 0.05 -0.04 0.41 -0.01 0.02 0.49 -0.06 0.04 -0.35 46 47 48 A A A Frequencies -- 1297.4776 1311.9613 1329.5657 Red. masses -- 1.8554 1.4767 1.4580 Frc consts -- 1.8403 1.4976 1.5186 IR Inten -- 1.1292 7.2825 1.8219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.02 -0.02 -0.11 0.04 -0.02 0.05 2 6 0.01 -0.06 0.02 -0.08 0.07 0.01 -0.02 0.04 -0.02 3 6 0.02 0.14 -0.04 0.03 0.01 0.00 -0.03 -0.03 0.03 4 6 0.01 -0.01 -0.02 -0.03 -0.08 0.04 0.00 -0.02 0.01 5 6 -0.10 -0.02 -0.07 0.04 0.02 0.01 -0.03 0.02 -0.06 6 6 0.05 0.08 0.08 -0.01 0.03 0.05 -0.13 0.01 0.08 7 6 -0.05 -0.10 -0.05 -0.02 -0.02 -0.03 0.04 0.01 -0.02 8 6 0.02 0.03 0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 9 1 0.02 -0.05 -0.06 -0.00 0.00 -0.04 -0.02 0.05 0.02 10 1 -0.09 0.01 0.01 -0.03 -0.02 -0.02 0.01 -0.01 -0.00 11 1 -0.07 -0.01 0.07 -0.02 0.02 0.03 0.00 0.03 -0.00 12 6 0.01 0.03 0.02 0.00 0.01 0.01 -0.00 0.01 0.00 13 1 0.08 -0.02 -0.03 0.02 -0.01 -0.00 -0.02 -0.02 0.01 14 1 0.04 -0.01 -0.07 0.01 -0.01 -0.03 -0.01 0.00 -0.00 15 1 -0.07 -0.04 -0.00 -0.03 -0.01 -0.01 -0.04 -0.03 0.01 16 1 0.11 -0.26 -0.01 0.00 -0.09 0.02 0.63 -0.04 -0.39 17 1 0.49 -0.04 0.24 0.06 -0.02 0.04 0.33 0.01 0.11 18 1 0.18 -0.06 0.19 -0.26 0.06 -0.14 0.14 0.00 0.05 19 8 0.00 0.02 0.01 0.00 0.02 -0.01 -0.00 0.01 0.00 20 1 0.07 -0.10 -0.04 0.17 -0.23 -0.07 0.05 -0.07 -0.02 21 1 0.02 -0.26 0.20 -0.14 0.30 -0.26 0.12 0.02 -0.08 22 6 -0.02 -0.04 0.00 -0.01 -0.00 -0.01 0.02 0.00 -0.01 23 1 0.08 -0.01 0.09 0.03 -0.00 0.03 -0.02 -0.04 0.01 24 1 0.02 -0.02 -0.02 0.02 0.00 -0.02 -0.04 0.01 0.02 25 1 0.07 -0.07 0.13 0.01 -0.01 0.02 -0.02 0.05 -0.03 26 1 -0.00 0.03 -0.05 0.28 -0.28 0.04 0.08 -0.08 0.01 27 1 -0.25 0.29 -0.02 0.22 -0.27 0.10 0.14 -0.19 -0.01 28 1 -0.01 0.02 0.32 0.04 -0.01 0.45 0.04 -0.07 -0.37 29 1 0.05 -0.04 -0.04 0.00 -0.02 0.30 0.01 -0.01 -0.11 49 50 51 A A A Frequencies -- 1338.3083 1350.8416 1405.9030 Red. masses -- 1.6902 1.6617 1.2247 Frc consts -- 1.7836 1.7865 1.4262 IR Inten -- 2.4172 6.5484 4.7535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.10 -0.00 0.01 0.04 0.01 -0.00 0.00 2 6 0.02 -0.00 0.03 0.06 -0.07 0.02 0.00 0.00 -0.01 3 6 -0.04 -0.03 -0.06 -0.03 0.10 -0.10 -0.00 -0.00 0.01 4 6 0.02 -0.00 0.03 0.00 -0.11 0.08 0.00 0.00 -0.00 5 6 -0.08 0.03 -0.06 0.03 0.04 0.02 0.00 0.00 -0.00 6 6 0.01 -0.13 0.03 -0.02 -0.01 -0.00 -0.01 0.00 0.00 7 6 0.03 0.09 0.04 0.02 -0.02 0.04 0.02 -0.00 -0.01 8 6 -0.01 -0.03 -0.01 -0.01 0.00 -0.02 -0.03 0.05 0.06 9 1 -0.02 0.05 0.05 0.01 -0.01 0.05 -0.00 -0.25 -0.21 10 1 0.08 0.00 0.03 0.01 0.03 0.06 0.10 -0.10 -0.31 11 1 0.04 0.06 -0.05 0.01 -0.02 -0.02 0.24 -0.24 -0.12 12 6 -0.01 -0.03 -0.01 -0.01 0.01 -0.02 -0.10 -0.05 0.02 13 1 -0.03 0.08 -0.00 -0.02 -0.02 -0.00 0.32 0.24 -0.26 14 1 0.01 0.02 0.08 0.05 0.03 0.04 0.46 0.05 0.02 15 1 0.07 0.06 -0.00 0.04 -0.02 0.05 0.29 0.29 0.05 16 1 0.09 0.48 0.10 0.08 0.06 -0.05 0.02 -0.01 -0.01 17 1 0.19 -0.08 0.12 -0.01 -0.03 0.02 0.01 -0.02 0.01 18 1 0.40 -0.03 0.21 -0.14 0.06 -0.14 -0.03 0.00 0.03 19 8 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.00 -0.00 20 1 -0.03 0.04 0.01 0.15 -0.20 -0.05 -0.00 0.00 0.00 21 1 0.11 0.08 -0.09 -0.35 0.50 -0.34 -0.04 0.00 0.02 22 6 0.02 0.02 0.02 0.01 -0.02 0.02 0.00 0.01 -0.01 23 1 -0.08 -0.02 -0.04 -0.00 -0.03 0.03 -0.01 -0.03 0.02 24 1 0.02 -0.07 0.05 0.03 -0.05 0.02 -0.03 -0.04 0.03 25 1 -0.00 -0.03 -0.09 0.03 -0.05 0.01 0.03 -0.01 0.05 26 1 -0.10 0.12 0.01 -0.17 0.21 -0.07 -0.02 -0.01 0.03 27 1 -0.04 0.01 -0.03 -0.27 0.30 -0.08 0.02 0.00 0.02 28 1 0.00 -0.04 0.30 -0.01 -0.00 -0.21 0.00 0.03 -0.01 29 1 -0.00 0.01 0.46 -0.00 0.01 -0.10 -0.04 0.01 -0.00 52 53 54 A A A Frequencies -- 1411.8469 1424.9150 1432.8238 Red. masses -- 1.2700 1.2381 1.2445 Frc consts -- 1.4915 1.4812 1.5053 IR Inten -- 5.4443 2.5589 10.7620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 2 6 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 3 6 -0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 0.00 -0.03 4 6 -0.02 -0.01 0.01 -0.08 -0.02 0.02 -0.09 -0.01 0.03 5 6 0.01 -0.00 -0.00 0.03 -0.01 0.00 0.03 0.01 -0.01 6 6 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 7 6 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 8 6 -0.01 0.02 0.02 0.03 -0.05 -0.06 -0.03 0.05 0.04 9 1 0.01 -0.08 -0.06 0.01 0.22 0.23 0.03 -0.23 -0.13 10 1 0.01 -0.04 -0.12 -0.05 0.10 0.31 0.10 -0.08 -0.29 11 1 0.07 -0.12 -0.03 -0.24 0.25 0.12 0.16 -0.24 -0.07 12 6 0.00 0.01 -0.00 -0.06 -0.03 0.01 0.04 0.02 -0.01 13 1 -0.02 -0.05 0.02 0.17 0.17 -0.15 -0.15 -0.11 0.12 14 1 -0.03 -0.01 -0.03 0.29 0.04 0.05 -0.20 -0.01 -0.00 15 1 -0.01 -0.01 -0.00 0.18 0.17 0.03 -0.13 -0.14 -0.02 16 1 0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.00 0.05 0.01 17 1 -0.02 -0.01 -0.01 -0.09 0.01 -0.06 -0.12 -0.07 -0.05 18 1 -0.02 -0.00 0.02 -0.07 0.00 -0.02 -0.08 0.01 0.08 19 8 0.00 0.01 0.00 0.01 0.04 0.01 0.01 0.04 0.01 20 1 0.05 -0.07 -0.02 0.15 -0.19 -0.05 0.16 -0.20 -0.06 21 1 0.18 -0.06 -0.05 0.52 -0.18 -0.12 0.56 -0.16 -0.15 22 6 0.04 -0.10 0.09 -0.01 -0.00 0.00 -0.01 0.03 -0.02 23 1 -0.02 0.28 -0.47 0.04 0.04 0.01 -0.01 -0.10 0.16 24 1 -0.02 0.50 -0.17 0.03 -0.02 -0.01 0.04 -0.16 0.04 25 1 -0.36 0.30 -0.27 -0.01 0.02 0.01 0.12 -0.13 0.06 26 1 0.00 0.01 -0.00 0.00 0.01 -0.03 0.01 0.07 -0.08 27 1 -0.02 0.01 0.00 -0.04 0.03 -0.02 -0.08 0.00 -0.08 28 1 0.00 0.00 0.02 -0.00 0.03 -0.01 -0.00 -0.01 -0.01 29 1 -0.00 0.00 0.01 -0.03 0.00 -0.03 0.01 0.00 0.01 55 56 57 A A A Frequencies -- 1484.7721 1486.3674 1492.4412 Red. masses -- 1.0552 1.0639 1.0514 Frc consts -- 1.3706 1.3848 1.3798 IR Inten -- 1.9237 1.1380 2.4612 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 -0.00 0.01 -0.01 0.00 2 6 -0.00 0.00 0.03 -0.00 0.00 0.01 -0.00 0.00 0.02 3 6 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.02 -0.02 4 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 -0.01 -0.02 -0.02 0.03 0.00 0.01 -0.01 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 8 6 0.01 0.02 -0.02 0.03 0.01 0.01 -0.01 -0.01 0.01 9 1 0.12 -0.05 0.33 -0.04 0.22 0.03 -0.07 -0.03 -0.23 10 1 0.05 -0.05 -0.18 -0.31 -0.09 -0.16 0.06 0.06 0.17 11 1 -0.26 -0.20 0.18 -0.03 -0.28 0.05 0.19 0.21 -0.14 12 6 0.02 -0.03 0.01 0.01 -0.02 -0.03 0.01 0.01 -0.00 13 1 -0.26 0.27 0.15 -0.01 0.28 -0.04 -0.01 -0.02 0.01 14 1 0.24 0.00 -0.04 0.01 0.14 0.35 -0.03 -0.00 -0.00 15 1 -0.24 0.13 -0.31 -0.09 -0.22 0.07 -0.01 -0.03 0.01 16 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 -0.00 17 1 -0.02 -0.16 0.04 0.07 0.33 -0.07 -0.02 -0.09 0.02 18 1 -0.08 0.00 0.15 0.16 -0.01 -0.31 -0.04 0.00 0.08 19 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 -0.02 0.03 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 21 1 -0.08 0.02 0.02 0.04 -0.01 -0.02 0.01 0.02 -0.02 22 6 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.03 23 1 -0.04 0.02 -0.09 -0.05 0.05 -0.14 0.24 0.32 -0.18 24 1 -0.12 0.01 0.08 -0.20 -0.02 0.14 -0.23 -0.26 0.24 25 1 0.03 0.04 0.10 0.06 0.06 0.20 -0.03 0.39 0.47 26 1 0.14 0.07 -0.18 0.02 0.02 -0.03 0.04 0.05 -0.08 27 1 -0.09 -0.11 -0.18 -0.02 -0.01 -0.03 -0.04 -0.06 -0.07 28 1 -0.01 0.21 -0.01 0.01 -0.19 0.01 -0.00 0.09 0.01 29 1 -0.21 0.04 0.01 0.19 -0.04 0.01 -0.09 0.02 0.00 58 59 60 A A A Frequencies -- 1497.9800 1501.4345 1507.0633 Red. masses -- 1.0675 1.0557 1.0602 Frc consts -- 1.4114 1.4022 1.4187 IR Inten -- 14.6079 7.1535 0.2214 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.01 0.02 -0.00 0.01 -0.01 0.01 2 6 0.00 0.00 0.03 0.00 -0.00 -0.03 -0.00 0.00 0.02 3 6 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.02 4 6 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.01 -0.01 5 6 -0.03 -0.03 0.04 0.00 0.00 -0.00 0.01 0.01 -0.02 6 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 7 6 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.03 -0.01 8 6 -0.01 -0.00 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.02 9 1 -0.04 -0.03 -0.15 0.09 -0.10 0.20 -0.10 0.09 -0.23 10 1 0.01 0.02 0.06 0.09 -0.04 -0.14 -0.10 0.04 0.13 11 1 0.13 0.07 -0.09 -0.15 -0.12 0.10 0.17 0.11 -0.11 12 6 0.00 -0.01 0.02 0.01 -0.01 -0.00 0.01 -0.02 -0.03 13 1 -0.14 -0.01 0.11 -0.06 0.10 0.03 -0.03 0.37 -0.03 14 1 0.14 -0.08 -0.22 0.04 0.02 0.05 0.07 0.17 0.42 15 1 -0.07 0.21 -0.21 -0.07 -0.01 -0.06 -0.15 -0.26 0.06 16 1 0.00 0.02 0.01 0.01 0.00 -0.00 -0.01 -0.02 -0.01 17 1 0.11 0.44 -0.09 0.00 -0.03 0.01 -0.05 -0.20 0.04 18 1 0.23 -0.02 -0.40 -0.02 0.00 0.03 -0.10 0.01 0.19 19 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 21 1 0.02 -0.00 -0.01 -0.00 0.02 -0.02 -0.05 0.00 0.03 22 6 -0.02 -0.00 0.01 -0.04 -0.02 -0.00 -0.02 0.00 0.01 23 1 0.18 0.05 0.16 0.44 0.25 0.21 0.10 -0.02 0.17 24 1 0.24 -0.08 -0.13 0.32 -0.27 -0.11 0.26 0.02 -0.18 25 1 -0.10 0.04 -0.13 -0.20 0.27 -0.01 -0.10 -0.03 -0.24 26 1 0.13 0.08 -0.19 -0.17 -0.06 0.20 0.11 0.06 -0.15 27 1 -0.09 -0.12 -0.19 0.12 0.11 0.21 -0.06 -0.11 -0.15 28 1 -0.01 0.10 0.00 0.01 -0.21 0.00 -0.01 0.09 -0.01 29 1 -0.11 0.02 0.01 0.20 -0.04 -0.00 -0.08 0.02 -0.01 61 62 63 A A A Frequencies -- 1513.5635 1523.2718 1529.8972 Red. masses -- 1.0636 1.0746 1.0726 Frc consts -- 1.4356 1.4691 1.4792 IR Inten -- 0.1804 10.9393 5.3894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.02 -0.02 -0.00 0.03 -0.04 -0.01 2 6 -0.00 0.00 -0.01 0.01 -0.01 -0.05 0.00 -0.00 -0.02 3 6 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.01 0.02 6 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 7 6 -0.01 -0.03 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.02 8 6 -0.03 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 9 1 0.06 -0.32 -0.08 -0.13 0.23 -0.21 0.13 -0.31 0.13 10 1 0.38 0.10 0.18 -0.27 -0.01 0.06 0.35 0.03 -0.01 11 1 0.06 0.32 -0.07 0.18 -0.04 -0.10 -0.11 0.12 0.05 12 6 0.02 -0.02 0.00 0.02 -0.01 0.01 0.01 0.00 -0.02 13 1 -0.17 0.27 0.09 -0.22 0.14 0.14 0.08 0.09 -0.07 14 1 0.18 0.04 0.07 0.15 -0.02 -0.07 -0.12 0.09 0.27 15 1 -0.21 0.02 -0.20 -0.20 0.09 -0.25 -0.01 -0.25 0.17 16 1 -0.01 -0.02 -0.01 0.02 0.02 -0.01 0.01 -0.02 0.00 17 1 0.00 0.06 -0.02 -0.01 -0.02 -0.00 0.06 0.22 -0.04 18 1 0.01 0.00 -0.05 -0.01 -0.00 0.01 0.12 -0.01 -0.19 19 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.00 0.02 -0.03 -0.01 0.01 -0.01 -0.00 21 1 0.01 -0.00 -0.00 0.07 -0.02 -0.03 0.02 -0.01 -0.01 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 -0.17 -0.08 -0.10 -0.06 -0.04 -0.01 -0.01 0.00 -0.02 24 1 -0.13 0.11 0.04 -0.04 0.02 0.02 -0.02 0.01 0.01 25 1 0.07 -0.10 0.00 0.04 -0.05 0.01 0.01 0.00 0.01 26 1 -0.03 -0.03 0.06 -0.27 -0.13 0.34 -0.10 -0.06 0.14 27 1 0.03 0.04 0.07 0.17 0.23 0.36 0.07 0.09 0.14 28 1 0.02 -0.34 -0.00 -0.01 0.22 -0.00 -0.02 0.41 0.00 29 1 0.34 -0.06 -0.02 -0.21 0.04 0.01 -0.40 0.07 0.03 64 65 66 A A A Frequencies -- 2999.5268 3020.1330 3022.5404 Red. masses -- 1.0855 1.0432 1.0387 Frc consts -- 5.7542 5.6062 5.5909 IR Inten -- 34.5629 17.4917 29.4698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.03 -0.05 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.01 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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 9 1 -0.01 -0.00 0.00 -0.21 -0.08 0.05 -0.02 -0.01 0.01 10 1 -0.00 0.01 -0.01 -0.04 0.46 -0.20 -0.00 0.05 -0.02 11 1 0.01 0.00 0.02 0.39 0.02 0.56 0.04 0.00 0.06 12 6 -0.00 0.00 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.00 13 1 -0.00 -0.00 -0.00 -0.18 -0.02 -0.29 0.09 0.01 0.15 14 1 -0.00 0.00 -0.00 0.05 -0.26 0.10 -0.03 0.16 -0.06 15 1 0.00 -0.00 -0.00 -0.07 0.08 0.10 0.04 -0.05 -0.06 16 1 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.01 17 1 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 18 1 -0.02 -0.16 -0.01 0.00 0.02 0.00 -0.00 -0.02 -0.00 19 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 1 0.32 0.63 0.67 -0.01 -0.01 -0.01 0.01 0.02 0.02 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.04 23 1 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.21 -0.23 -0.19 24 1 -0.02 -0.02 -0.03 0.02 0.01 0.03 0.35 0.25 0.51 25 1 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.46 -0.28 0.20 26 1 -0.07 -0.07 -0.07 -0.00 -0.00 -0.00 -0.04 -0.04 -0.04 27 1 0.01 0.01 -0.00 0.01 0.00 -0.01 0.04 0.03 -0.03 28 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 29 1 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 67 68 69 A A A Frequencies -- 3028.1889 3039.8998 3042.6227 Red. masses -- 1.0414 1.0618 1.0632 Frc consts -- 5.6266 5.7811 5.7994 IR Inten -- 55.8360 35.8750 33.7115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.04 -0.00 -0.00 0.01 -0.00 2 6 0.00 -0.00 -0.01 0.01 0.02 0.05 0.00 0.00 0.01 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 0.01 0.01 -0.00 -0.01 -0.01 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.05 0.03 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.11 -0.04 0.03 -0.01 -0.00 0.00 -0.02 -0.00 0.01 10 1 -0.02 0.23 -0.10 -0.00 0.01 -0.00 0.00 -0.01 0.00 11 1 0.20 0.01 0.30 0.01 0.00 0.02 -0.02 -0.00 -0.03 12 6 -0.03 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 0.32 0.04 0.51 0.02 0.00 0.03 0.00 0.00 0.00 14 1 -0.08 0.47 -0.19 -0.00 0.03 -0.01 -0.00 0.01 -0.00 15 1 0.15 -0.16 -0.20 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 16 1 -0.03 0.01 -0.05 0.04 -0.01 0.07 0.09 -0.03 0.16 17 1 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.21 -0.18 -0.42 18 1 0.00 0.03 0.00 0.00 -0.02 -0.00 0.07 0.79 0.06 19 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 21 1 -0.00 -0.01 -0.01 -0.03 -0.06 -0.07 0.04 0.08 0.09 22 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.06 0.06 0.05 -0.03 0.03 0.02 0.00 -0.00 -0.00 24 1 -0.10 -0.07 -0.15 -0.03 -0.02 -0.05 0.00 0.00 0.00 25 1 0.11 0.07 -0.05 0.05 0.03 -0.02 -0.00 -0.00 0.00 26 1 0.05 0.05 0.05 -0.35 -0.39 -0.37 -0.07 -0.07 -0.07 27 1 -0.05 -0.04 0.04 0.27 0.19 -0.21 0.06 0.04 -0.05 28 1 -0.02 -0.00 0.00 -0.33 -0.05 0.01 0.05 0.01 -0.00 29 1 0.00 0.01 -0.00 0.13 0.52 0.01 -0.04 -0.16 -0.00 70 71 72 A A A Frequencies -- 3048.8620 3065.6711 3066.0439 Red. masses -- 1.0635 1.0965 1.0958 Frc consts -- 5.8248 6.0719 6.0692 IR Inten -- 51.7785 1.8797 22.2424 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.00 -0.01 -0.04 -0.02 -0.02 0.01 -0.02 -0.02 0.01 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 0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 6 6 -0.02 0.00 -0.03 -0.02 0.01 -0.03 -0.02 0.01 -0.04 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 0.02 -0.04 0.04 -0.02 0.03 -0.03 9 1 -0.00 -0.00 0.00 -0.02 -0.02 0.02 0.01 0.01 -0.01 10 1 0.00 0.01 -0.00 -0.04 0.53 -0.21 0.02 -0.37 0.15 11 1 -0.01 -0.00 -0.02 -0.22 -0.03 -0.31 0.19 0.02 0.27 12 6 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.02 13 1 -0.04 -0.00 -0.06 0.13 0.02 0.20 -0.12 -0.02 -0.19 14 1 0.00 -0.03 0.01 0.03 -0.20 0.07 -0.04 0.28 -0.10 15 1 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.00 16 1 0.19 -0.06 0.30 0.22 -0.06 0.36 0.26 -0.08 0.43 17 1 0.05 -0.04 -0.10 -0.02 0.02 0.05 -0.02 0.01 0.03 18 1 0.01 0.07 0.01 -0.02 -0.15 -0.01 -0.02 -0.16 -0.01 19 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 21 1 0.02 0.04 0.05 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.00 23 1 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.00 0.01 0.01 24 1 0.02 0.01 0.03 -0.02 -0.01 -0.03 -0.07 -0.05 -0.12 25 1 -0.03 -0.02 0.02 -0.01 -0.00 0.00 -0.11 -0.07 0.05 26 1 0.27 0.29 0.28 0.04 0.04 0.05 0.05 0.05 0.06 27 1 -0.24 -0.16 0.18 0.21 0.14 -0.17 0.23 0.15 -0.19 28 1 -0.46 -0.06 0.01 -0.15 -0.01 0.00 -0.15 -0.01 0.00 29 1 0.13 0.50 0.00 -0.06 -0.29 -0.00 -0.07 -0.31 -0.01 73 74 75 A A A Frequencies -- 3069.2774 3071.2876 3075.4119 Red. masses -- 1.0954 1.1002 1.0991 Frc consts -- 6.0800 6.1147 6.1250 IR Inten -- 28.1744 43.0328 41.1649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 2 6 0.04 0.04 -0.00 -0.01 -0.01 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 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.03 0.01 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.01 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 -0.01 0.02 -0.02 0.01 -0.02 0.02 9 1 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 10 1 -0.00 0.04 -0.01 0.02 -0.24 0.10 -0.02 0.28 -0.11 11 1 0.00 0.00 0.01 0.12 0.01 0.17 -0.13 -0.02 -0.18 12 6 -0.00 -0.00 0.00 -0.02 0.02 -0.03 0.03 -0.04 0.05 13 1 0.00 0.00 0.00 0.15 0.03 0.23 -0.27 -0.05 -0.42 14 1 -0.01 0.05 -0.02 0.04 -0.27 0.10 -0.08 0.53 -0.20 15 1 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.04 -0.04 -0.03 16 1 0.30 -0.09 0.50 0.04 -0.01 0.07 -0.04 0.01 -0.06 17 1 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 18 1 -0.01 -0.14 -0.01 -0.00 -0.02 -0.00 0.00 0.01 0.00 19 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.02 -0.04 -0.04 0.00 0.01 0.00 0.00 0.00 -0.00 22 6 -0.01 -0.01 -0.00 -0.06 -0.05 -0.02 -0.03 -0.03 -0.01 23 1 -0.01 0.00 0.00 -0.08 0.06 0.05 -0.06 0.04 0.03 24 1 0.05 0.03 0.07 0.28 0.20 0.44 0.17 0.12 0.26 25 1 0.09 0.05 -0.04 0.46 0.28 -0.22 0.30 0.18 -0.14 26 1 -0.19 -0.21 -0.21 0.03 0.03 0.03 0.00 0.01 0.01 27 1 -0.32 -0.21 0.26 0.06 0.04 -0.05 0.02 0.01 -0.02 28 1 0.49 0.05 -0.02 -0.15 -0.01 0.00 -0.10 -0.01 0.00 29 1 0.01 0.09 0.00 -0.02 -0.12 -0.00 -0.01 -0.06 -0.00 76 77 78 A A A Frequencies -- 3083.7503 3088.5229 3106.1649 Red. masses -- 1.1033 1.1037 1.0986 Frc consts -- 6.1815 6.2030 6.2448 IR Inten -- 27.6397 73.3647 14.9153 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.00 -0.04 -0.03 0.00 -0.00 0.00 -0.00 2 6 0.03 0.03 -0.00 -0.03 -0.03 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 -0.01 0.00 -0.00 -0.00 5 6 0.02 -0.05 -0.05 0.02 -0.04 -0.04 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.06 0.02 -0.02 0.04 0.01 -0.01 -0.01 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.04 -0.01 11 1 0.01 0.00 0.02 0.01 0.00 0.01 -0.01 -0.00 -0.01 12 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 13 1 -0.02 0.00 -0.02 0.02 -0.00 0.02 0.00 0.00 0.00 14 1 0.01 -0.04 0.02 -0.01 0.05 -0.02 0.00 -0.03 0.01 15 1 0.06 -0.06 -0.08 -0.06 0.06 0.08 0.02 -0.02 -0.02 16 1 0.02 -0.00 0.03 0.07 -0.02 0.12 0.00 -0.00 0.01 17 1 -0.28 0.20 0.56 -0.23 0.17 0.46 -0.01 0.01 0.01 18 1 0.04 0.35 0.01 0.04 0.34 0.01 0.00 0.01 0.00 19 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 0.01 0.02 0.02 0.03 0.05 0.06 0.00 0.00 0.00 22 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.06 -0.04 -0.06 23 1 0.02 -0.02 -0.02 -0.01 0.01 0.01 -0.54 0.59 0.44 24 1 -0.03 -0.02 -0.04 0.02 0.01 0.03 0.11 0.06 0.14 25 1 -0.04 -0.02 0.02 0.04 0.03 -0.02 -0.27 -0.18 0.11 26 1 -0.14 -0.16 -0.16 0.15 0.17 0.17 -0.01 -0.01 -0.01 27 1 -0.25 -0.16 0.21 0.26 0.17 -0.22 -0.01 -0.01 0.01 28 1 -0.37 -0.03 0.01 0.43 0.04 -0.01 0.00 0.00 0.00 29 1 -0.05 -0.26 -0.00 0.07 0.34 0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3115.1261 3147.7038 3831.7127 Red. masses -- 1.0953 1.0930 1.0666 Frc consts -- 6.2625 6.3806 9.2268 IR Inten -- 32.9246 9.0527 33.1915 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.01 0.01 -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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.08 -0.04 0.01 0.00 0.00 -0.00 9 1 0.01 0.00 -0.00 0.88 0.30 -0.24 -0.00 -0.00 0.00 10 1 -0.00 0.01 -0.00 -0.03 0.15 -0.06 0.00 0.00 -0.00 11 1 0.00 0.00 0.00 0.09 0.00 0.14 0.00 0.00 0.00 12 6 0.03 -0.06 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.12 0.00 0.16 0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.03 0.22 -0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 -0.49 0.48 0.62 0.01 -0.01 -0.01 0.00 -0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 0.00 0.00 0.04 -0.03 -0.07 -0.00 0.00 -0.00 18 1 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 19 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 0.02 20 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.78 0.58 -0.24 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 1 -0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 26 1 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.08 -0.06 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 -0.13 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 -0.01 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 Molecular mass: 154.13577 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1292.805435 1558.780070 1663.578571 X 0.999141 0.041365 -0.002300 Y -0.041332 0.999062 0.012922 Z 0.002832 -0.012816 0.999914 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06700 0.05557 0.05206 Rotational constants (GHZ): 1.39599 1.15779 1.08485 Zero-point vibrational energy 691907.2 (Joules/Mol) 165.36980 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.15 265.62 302.05 307.65 314.64 (Kelvin) 330.97 355.27 378.52 405.71 477.77 554.53 570.02 602.43 621.87 701.86 762.58 835.16 901.93 934.19 1037.92 1135.93 1216.76 1236.30 1253.95 1314.99 1333.62 1361.35 1376.72 1383.43 1404.51 1440.30 1466.60 1491.16 1564.21 1592.51 1622.72 1650.46 1668.69 1714.86 1748.56 1760.79 1775.90 1790.89 1809.32 1841.73 1866.78 1887.62 1912.95 1925.53 1943.56 2022.78 2031.33 2050.13 2061.51 2136.26 2138.55 2147.29 2155.26 2160.23 2168.33 2177.68 2191.65 2201.18 4315.65 4345.30 4348.76 4356.89 4373.74 4377.66 4386.63 4410.82 4411.35 4416.01 4418.90 4424.83 4436.83 4443.70 4469.08 4481.97 4528.84 5512.98 Zero-point correction= 0.263534 (Hartree/Particle) Thermal correction to Energy= 0.274738 Thermal correction to Enthalpy= 0.275683 Thermal correction to Gibbs Free Energy= 0.228625 Sum of electronic and zero-point Energies= -466.996556 Sum of electronic and thermal Energies= -466.985351 Sum of electronic and thermal Enthalpies= -466.984406 Sum of electronic and thermal Free Energies= -467.031464 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 172.401 46.250 99.040 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.008 Rotational 0.889 2.981 29.596 Vibrational 170.624 40.288 28.437 Vibration 1 0.610 1.928 3.029 Vibration 2 0.631 1.861 2.281 Vibration 3 0.642 1.826 2.044 Vibration 4 0.644 1.820 2.011 Vibration 5 0.646 1.813 1.970 Vibration 6 0.652 1.795 1.879 Vibration 7 0.661 1.768 1.752 Vibration 8 0.670 1.741 1.641 Vibration 9 0.681 1.707 1.522 Vibration 10 0.714 1.611 1.250 Vibration 11 0.754 1.501 1.018 Vibration 12 0.763 1.478 0.977 Vibration 13 0.782 1.430 0.896 Vibration 14 0.793 1.400 0.851 Vibration 15 0.844 1.277 0.689 Vibration 16 0.885 1.184 0.587 Vibration 17 0.937 1.074 0.484 Q Log10(Q) Ln(Q) Total Bot 0.691310-105 -105.160327 -242.140601 Total V=0 0.113915D+17 16.056583 36.971648 Vib (Bot) 0.140229-118 -118.853162 -273.669520 Vib (Bot) 1 0.163943D+01 0.214694 0.494350 Vib (Bot) 2 0.108620D+01 0.035909 0.082685 Vib (Bot) 3 0.946101D+00 -0.024062 -0.055406 Vib (Bot) 4 0.927415D+00 -0.032726 -0.075354 Vib (Bot) 5 0.905015D+00 -0.043344 -0.099804 Vib (Bot) 6 0.856189D+00 -0.067430 -0.155264 Vib (Bot) 7 0.791565D+00 -0.101514 -0.233744 Vib (Bot) 8 0.737162D+00 -0.132437 -0.304948 Vib (Bot) 9 0.681110D+00 -0.166783 -0.384032 Vib (Bot) 10 0.561966D+00 -0.250290 -0.576313 Vib (Bot) 11 0.467335D+00 -0.330372 -0.760709 Vib (Bot) 12 0.451131D+00 -0.345697 -0.795998 Vib (Bot) 13 0.419774D+00 -0.376984 -0.868038 Vib (Bot) 14 0.402425D+00 -0.395315 -0.910246 Vib (Bot) 15 0.340543D+00 -0.467828 -1.077213 Vib (Bot) 16 0.301734D+00 -0.520376 -1.198209 Vib (Bot) 17 0.262393D+00 -0.581047 -1.337911 Vib (V=0) 0.231072D+03 2.363747 5.442729 Vib (V=0) 1 0.221398D+01 0.345174 0.794793 Vib (V=0) 2 0.169575D+01 0.229363 0.528128 Vib (V=0) 3 0.157010D+01 0.195926 0.451137 Vib (V=0) 4 0.155361D+01 0.191343 0.440583 Vib (V=0) 5 0.153395D+01 0.185811 0.427846 Vib (V=0) 6 0.149149D+01 0.173621 0.399778 Vib (V=0) 7 0.143626D+01 0.157232 0.362039 Vib (V=0) 8 0.139073D+01 0.143244 0.329832 Vib (V=0) 9 0.134493D+01 0.128700 0.296344 Vib (V=0) 10 0.125220D+01 0.097674 0.224903 Vib (V=0) 11 0.118440D+01 0.073498 0.169235 Vib (V=0) 12 0.117344D+01 0.069460 0.159938 Vib (V=0) 13 0.115285D+01 0.061772 0.142235 Vib (V=0) 14 0.114183D+01 0.057601 0.132632 Vib (V=0) 15 0.110495D+01 0.043344 0.099804 Vib (V=0) 16 0.108399D+01 0.035025 0.080648 Vib (V=0) 17 0.106467D+01 0.027214 0.062663 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.752158D+08 7.876309 18.135872 Rotational 0.655430D+06 5.816526 13.393047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034435 0.000024096 -0.000015558 2 6 -0.000010606 -0.000003074 -0.000005607 3 6 0.000011932 0.000000801 0.000022894 4 6 -0.000009207 -0.000012502 0.000000528 5 6 -0.000004289 -0.000002917 -0.000007388 6 6 -0.000014814 -0.000009273 0.000017239 7 6 0.000000472 0.000014527 -0.000010102 8 6 -0.000003762 -0.000012236 0.000001502 9 1 -0.000001763 -0.000007493 -0.000000270 10 1 0.000001556 0.000001394 -0.000000133 11 1 -0.000002266 -0.000002498 -0.000002343 12 6 0.000005655 -0.000012636 0.000004409 13 1 -0.000001993 0.000000490 0.000001188 14 1 0.000000706 0.000003630 0.000000285 15 1 0.000007311 -0.000000911 0.000003497 16 1 0.000001372 -0.000000450 -0.000008880 17 1 -0.000008770 -0.000001723 -0.000004315 18 1 -0.000003030 -0.000000174 -0.000005407 19 8 -0.000000721 0.000010992 0.000001149 20 1 -0.000001251 -0.000011634 -0.000000923 21 1 0.000002743 0.000002821 -0.000000106 22 6 -0.000002860 0.000004736 -0.000013761 23 1 0.000000409 0.000001930 -0.000000250 24 1 -0.000002773 -0.000004418 0.000005949 25 1 0.000002694 0.000001035 0.000005488 26 1 0.000002134 0.000005798 0.000003703 27 1 -0.000003003 0.000010462 0.000007413 28 1 0.000007445 0.000000804 -0.000003060 29 1 -0.000007755 -0.000001576 0.000002859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034435 RMS 0.000008159 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026725 RMS 0.000005037 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 --- 0.00111 0.00161 0.00218 0.00248 0.00411 Eigenvalues --- 0.00778 0.01868 0.02142 0.02307 0.02741 Eigenvalues --- 0.03101 0.03561 0.03911 0.03988 0.04050 Eigenvalues --- 0.04235 0.04319 0.04398 0.04464 0.04493 Eigenvalues --- 0.04522 0.04587 0.04819 0.05052 0.05264 Eigenvalues --- 0.05512 0.05617 0.05757 0.05877 0.05973 Eigenvalues --- 0.06201 0.06676 0.07611 0.08177 0.08380 Eigenvalues --- 0.08692 0.10029 0.10092 0.11346 0.11710 Eigenvalues --- 0.12039 0.12144 0.12571 0.14531 0.14670 Eigenvalues --- 0.14796 0.14940 0.15157 0.16006 0.16183 Eigenvalues --- 0.18582 0.19378 0.20763 0.21259 0.22597 Eigenvalues --- 0.24016 0.24117 0.24738 0.26110 0.27275 Eigenvalues --- 0.29029 0.30251 0.30971 0.32643 0.32652 Eigenvalues --- 0.32779 0.32835 0.32891 0.33041 0.33258 Eigenvalues --- 0.33265 0.33333 0.33555 0.33615 0.33749 Eigenvalues --- 0.33842 0.34398 0.34647 0.34732 0.35488 Eigenvalues --- 0.52796 Angle between quadratic step and forces= 78.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041190 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94348 0.00001 0.00000 0.00003 0.00003 2.94351 R2 2.91741 -0.00003 0.00000 -0.00016 -0.00016 2.91725 R3 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R4 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R5 2.93841 0.00000 0.00000 0.00009 0.00009 2.93850 R6 2.06437 0.00000 0.00000 0.00001 0.00001 2.06439 R7 2.06175 -0.00000 0.00000 -0.00001 -0.00001 2.06174 R8 2.93571 -0.00001 0.00000 -0.00006 -0.00006 2.93564 R9 2.97840 0.00002 0.00000 0.00005 0.00005 2.97845 R10 2.87070 -0.00000 0.00000 -0.00003 -0.00003 2.87066 R11 2.94345 0.00001 0.00000 0.00005 0.00005 2.94350 R12 2.70949 -0.00000 0.00000 -0.00001 -0.00001 2.70949 R13 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R14 2.91582 -0.00001 0.00000 -0.00000 -0.00000 2.91582 R15 2.06148 -0.00001 0.00000 -0.00002 -0.00002 2.06146 R16 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R17 2.94359 0.00001 0.00000 -0.00003 -0.00003 2.94356 R18 2.06317 0.00001 0.00000 0.00003 0.00003 2.06320 R19 2.90536 -0.00000 0.00000 -0.00001 -0.00001 2.90535 R20 2.90662 0.00000 0.00000 0.00003 0.00003 2.90665 R21 2.05238 -0.00001 0.00000 -0.00001 -0.00001 2.05237 R22 2.06603 -0.00000 0.00000 -0.00001 -0.00001 2.06603 R23 2.06814 0.00000 0.00000 0.00001 0.00001 2.06815 R24 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R25 2.06557 -0.00000 0.00000 -0.00001 -0.00001 2.06556 R26 2.05757 -0.00001 0.00000 -0.00001 -0.00001 2.05755 R27 1.81971 -0.00001 0.00000 -0.00002 -0.00002 1.81969 R28 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 R29 2.06746 0.00000 0.00000 0.00001 0.00001 2.06747 R30 2.06578 0.00000 0.00000 0.00000 0.00000 2.06579 A1 1.78964 0.00001 0.00000 0.00000 0.00000 1.78965 A2 1.94791 -0.00000 0.00000 -0.00001 -0.00001 1.94789 A3 1.96509 -0.00000 0.00000 -0.00002 -0.00002 1.96507 A4 1.95162 -0.00001 0.00000 -0.00012 -0.00012 1.95150 A5 1.94631 0.00000 0.00000 0.00015 0.00015 1.94646 A6 1.86525 0.00000 0.00000 -0.00001 -0.00001 1.86524 A7 1.81978 -0.00001 0.00000 0.00000 0.00000 1.81978 A8 1.96644 0.00000 0.00000 -0.00003 -0.00003 1.96642 A9 1.94830 0.00001 0.00000 0.00012 0.00012 1.94842 A10 1.94216 0.00000 0.00000 -0.00013 -0.00013 1.94203 A11 1.92753 0.00000 0.00000 0.00009 0.00009 1.92762 A12 1.86125 -0.00000 0.00000 -0.00006 -0.00006 1.86120 A13 1.81605 -0.00001 0.00000 -0.00010 -0.00010 1.81595 A14 1.76770 0.00000 0.00000 0.00003 0.00003 1.76773 A15 1.98969 0.00001 0.00000 0.00003 0.00003 1.98972 A16 1.79842 0.00000 0.00000 -0.00002 -0.00002 1.79840 A17 1.99760 0.00000 0.00000 0.00007 0.00007 1.99767 A18 2.06183 -0.00000 0.00000 -0.00001 -0.00001 2.06182 A19 1.80353 0.00000 0.00000 -0.00001 -0.00001 1.80352 A20 1.94040 -0.00000 0.00000 -0.00003 -0.00003 1.94037 A21 1.90670 0.00000 0.00000 0.00006 0.00006 1.90676 A22 1.98177 0.00000 0.00000 0.00002 0.00002 1.98179 A23 1.94723 -0.00000 0.00000 -0.00000 -0.00000 1.94723 A24 1.88324 -0.00000 0.00000 -0.00003 -0.00003 1.88322 A25 1.80544 -0.00000 0.00000 0.00002 0.00002 1.80546 A26 1.90928 0.00000 0.00000 0.00006 0.00006 1.90933 A27 1.96423 0.00000 0.00000 0.00000 0.00000 1.96423 A28 1.95271 -0.00000 0.00000 0.00002 0.00002 1.95273 A29 1.95503 -0.00000 0.00000 -0.00007 -0.00007 1.95496 A30 1.87775 -0.00000 0.00000 -0.00002 -0.00002 1.87773 A31 1.86392 -0.00001 0.00000 -0.00006 -0.00006 1.86386 A32 1.79639 0.00001 0.00000 0.00002 0.00002 1.79641 A33 1.99155 0.00000 0.00000 0.00001 0.00001 1.99156 A34 1.79176 0.00001 0.00000 0.00005 0.00005 1.79181 A35 1.98522 0.00000 0.00000 -0.00004 -0.00004 1.98519 A36 2.01310 -0.00000 0.00000 0.00002 0.00002 2.01312 A37 1.62573 -0.00001 0.00000 0.00001 0.00001 1.62575 A38 2.01197 0.00001 0.00000 0.00013 0.00013 2.01210 A39 1.99190 0.00000 0.00000 -0.00006 -0.00006 1.99183 A40 1.99081 0.00000 0.00000 -0.00003 -0.00003 1.99078 A41 1.98309 0.00001 0.00000 0.00010 0.00010 1.98318 A42 1.85935 -0.00002 0.00000 -0.00012 -0.00012 1.85923 A43 1.98544 0.00000 0.00000 0.00002 0.00002 1.98546 A44 1.92509 0.00000 0.00000 0.00005 0.00005 1.92514 A45 1.91568 -0.00000 0.00000 -0.00006 -0.00006 1.91562 A46 1.86855 -0.00000 0.00000 -0.00002 -0.00002 1.86853 A47 1.89538 0.00000 0.00000 -0.00001 -0.00001 1.89537 A48 1.86961 0.00000 0.00000 0.00002 0.00002 1.86964 A49 1.91729 -0.00000 0.00000 0.00002 0.00002 1.91731 A50 1.92808 -0.00001 0.00000 -0.00007 -0.00007 1.92800 A51 1.99375 0.00000 0.00000 0.00002 0.00002 1.99377 A52 1.86803 0.00000 0.00000 0.00002 0.00002 1.86806 A53 1.87528 -0.00000 0.00000 0.00003 0.00003 1.87531 A54 1.87642 0.00000 0.00000 -0.00001 -0.00001 1.87641 A55 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A56 1.94817 -0.00000 0.00000 -0.00003 -0.00003 1.94815 A57 1.93404 0.00001 0.00000 0.00007 0.00007 1.93411 A58 1.93487 0.00001 0.00000 0.00004 0.00004 1.93490 A59 1.87294 -0.00000 0.00000 0.00002 0.00002 1.87295 A60 1.89513 -0.00000 0.00000 -0.00003 -0.00003 1.89511 A61 1.87600 -0.00001 0.00000 -0.00008 -0.00008 1.87592 D1 -0.00573 0.00000 0.00000 -0.00030 -0.00030 -0.00604 D2 2.10255 0.00000 0.00000 -0.00047 -0.00047 2.10208 D3 -2.08683 0.00000 0.00000 -0.00048 -0.00048 -2.08730 D4 2.08593 -0.00000 0.00000 -0.00044 -0.00044 2.08548 D5 -2.08897 -0.00000 0.00000 -0.00061 -0.00061 -2.08958 D6 0.00484 -0.00000 0.00000 -0.00062 -0.00062 0.00422 D7 -2.09952 -0.00000 0.00000 -0.00048 -0.00048 -2.10000 D8 0.00876 -0.00001 0.00000 -0.00064 -0.00064 0.00812 D9 2.10257 -0.00000 0.00000 -0.00065 -0.00065 2.10192 D10 -1.24994 -0.00001 0.00000 0.00019 0.00019 -1.24975 D11 0.62991 -0.00000 0.00000 0.00024 0.00024 0.63014 D12 2.82412 0.00000 0.00000 0.00028 0.00028 2.82440 D13 2.94417 -0.00001 0.00000 0.00026 0.00026 2.94443 D14 -1.45917 -0.00000 0.00000 0.00031 0.00031 -1.45886 D15 0.73504 0.00000 0.00000 0.00035 0.00035 0.73539 D16 0.85685 -0.00000 0.00000 0.00025 0.00025 0.85710 D17 2.73670 0.00000 0.00000 0.00029 0.00029 2.73699 D18 -1.35228 0.00000 0.00000 0.00033 0.00033 -1.35194 D19 1.25460 -0.00000 0.00000 0.00025 0.00025 1.25485 D20 -0.60744 -0.00000 0.00000 0.00029 0.00029 -0.60715 D21 -2.84083 -0.00000 0.00000 0.00028 0.00028 -2.84055 D22 -0.86983 -0.00000 0.00000 0.00035 0.00035 -0.86948 D23 -2.73186 0.00000 0.00000 0.00039 0.00039 -2.73147 D24 1.31793 0.00000 0.00000 0.00037 0.00037 1.31831 D25 -2.93346 0.00000 0.00000 0.00044 0.00044 -2.93302 D26 1.48769 0.00000 0.00000 0.00048 0.00048 1.48817 D27 -0.74570 0.00000 0.00000 0.00046 0.00046 -0.74523 D28 -1.27751 -0.00000 0.00000 0.00020 0.00020 -1.27731 D29 2.87376 -0.00000 0.00000 0.00021 0.00021 2.87396 D30 0.79726 0.00000 0.00000 0.00022 0.00022 0.79748 D31 0.56148 -0.00000 0.00000 0.00019 0.00019 0.56167 D32 -1.57044 -0.00000 0.00000 0.00020 0.00020 -1.57024 D33 2.63625 0.00000 0.00000 0.00021 0.00021 2.63646 D34 2.82296 -0.00000 0.00000 0.00020 0.00020 2.82316 D35 0.69104 -0.00000 0.00000 0.00021 0.00021 0.69125 D36 -1.38546 -0.00000 0.00000 0.00022 0.00022 -1.38523 D37 0.95105 -0.00001 0.00000 -0.00017 -0.00017 0.95088 D38 3.01977 -0.00000 0.00000 -0.00015 -0.00015 3.01962 D39 -1.10266 -0.00001 0.00000 -0.00027 -0.00027 -1.10293 D40 -0.92481 0.00000 0.00000 -0.00006 -0.00006 -0.92487 D41 1.14391 0.00001 0.00000 -0.00004 -0.00004 1.14387 D42 -2.97852 -0.00000 0.00000 -0.00016 -0.00016 -2.97868 D43 3.13691 -0.00000 0.00000 -0.00012 -0.00012 3.13679 D44 -1.07756 0.00000 0.00000 -0.00010 -0.00010 -1.07766 D45 1.08320 -0.00001 0.00000 -0.00022 -0.00022 1.08298 D46 -3.12745 0.00000 0.00000 0.00087 0.00087 -3.12657 D47 -1.04100 0.00001 0.00000 0.00092 0.00092 -1.04008 D48 1.04056 0.00001 0.00000 0.00090 0.00090 1.04146 D49 -1.03944 -0.00000 0.00000 0.00081 0.00081 -1.03864 D50 1.04700 -0.00000 0.00000 0.00086 0.00086 1.04786 D51 3.12857 -0.00000 0.00000 0.00083 0.00083 3.12940 D52 1.08323 0.00000 0.00000 0.00082 0.00082 1.08405 D53 -3.11351 0.00000 0.00000 0.00087 0.00087 -3.11264 D54 -1.03194 0.00000 0.00000 0.00085 0.00085 -1.03109 D55 0.05125 -0.00000 0.00000 -0.00026 -0.00026 0.05098 D56 -2.03210 0.00000 0.00000 -0.00033 -0.00033 -2.03242 D57 2.16482 -0.00000 0.00000 -0.00034 -0.00034 2.16448 D58 2.15522 -0.00000 0.00000 -0.00030 -0.00030 2.15492 D59 0.07188 0.00000 0.00000 -0.00036 -0.00036 0.07151 D60 -2.01439 -0.00000 0.00000 -0.00037 -0.00037 -2.01477 D61 -1.99524 -0.00000 0.00000 -0.00033 -0.00033 -1.99557 D62 2.20460 -0.00000 0.00000 -0.00039 -0.00039 2.20421 D63 0.11833 -0.00000 0.00000 -0.00040 -0.00040 0.11793 D64 -2.98911 0.00000 0.00000 -0.00048 -0.00048 -2.98959 D65 1.26920 -0.00000 0.00000 -0.00046 -0.00046 1.26874 D66 -0.89861 -0.00000 0.00000 -0.00045 -0.00045 -0.89905 D67 1.22715 0.00001 0.00000 0.00025 0.00025 1.22740 D68 -0.65597 -0.00000 0.00000 0.00023 0.00023 -0.65574 D69 -2.84314 -0.00000 0.00000 0.00019 0.00019 -2.84295 D70 -3.00281 0.00001 0.00000 0.00034 0.00034 -3.00248 D71 1.39725 0.00000 0.00000 0.00032 0.00032 1.39756 D72 -0.78992 -0.00000 0.00000 0.00028 0.00028 -0.78964 D73 -0.89262 0.00000 0.00000 0.00027 0.00027 -0.89235 D74 -2.77574 -0.00000 0.00000 0.00025 0.00025 -2.77549 D75 1.32028 -0.00000 0.00000 0.00021 0.00021 1.32049 D76 -0.97406 0.00001 0.00000 -0.00007 -0.00007 -0.97413 D77 -3.06029 -0.00000 0.00000 -0.00022 -0.00022 -3.06051 D78 1.08702 0.00001 0.00000 -0.00011 -0.00011 1.08692 D79 0.96008 -0.00000 0.00000 -0.00011 -0.00011 0.95997 D80 -1.12615 -0.00001 0.00000 -0.00026 -0.00026 -1.12641 D81 3.02116 -0.00000 0.00000 -0.00015 -0.00015 3.02101 D82 3.12893 0.00000 0.00000 -0.00011 -0.00011 3.12882 D83 1.04269 -0.00001 0.00000 -0.00026 -0.00026 1.04244 D84 -1.09318 0.00000 0.00000 -0.00014 -0.00014 -1.09333 D85 -0.85750 -0.00000 0.00000 -0.00070 -0.00070 -0.85820 D86 1.24219 -0.00000 0.00000 -0.00068 -0.00068 1.24151 D87 -2.98498 -0.00000 0.00000 -0.00066 -0.00066 -2.98563 D88 0.99437 -0.00000 0.00000 -0.00062 -0.00062 0.99375 D89 3.09406 -0.00000 0.00000 -0.00060 -0.00060 3.09346 D90 -1.13310 -0.00000 0.00000 -0.00058 -0.00058 -1.13368 D91 -3.08653 0.00000 0.00000 -0.00061 -0.00061 -3.08714 D92 -0.98684 0.00000 0.00000 -0.00059 -0.00059 -0.98743 D93 1.06918 0.00000 0.00000 -0.00057 -0.00057 1.06861 D94 3.00624 -0.00000 0.00000 -0.00088 -0.00088 3.00536 D95 -1.22007 -0.00000 0.00000 -0.00088 -0.00088 -1.22095 D96 0.89785 -0.00000 0.00000 -0.00094 -0.00094 0.89691 D97 1.17081 -0.00000 0.00000 -0.00091 -0.00091 1.16990 D98 -3.05550 -0.00000 0.00000 -0.00092 -0.00092 -3.05642 D99 -0.93758 -0.00000 0.00000 -0.00098 -0.00098 -0.93856 D100 -1.03612 0.00000 0.00000 -0.00085 -0.00085 -1.03697 D101 1.02076 0.00000 0.00000 -0.00086 -0.00086 1.01990 D102 3.13868 -0.00000 0.00000 -0.00092 -0.00092 3.13776 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002069 0.001800 NO RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-3.565321D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5437 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.555 -DE/DX = 0.0 ! ! R6 R(2,26) 1.0924 -DE/DX = 0.0 ! ! R7 R(2,27) 1.091 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5535 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5761 -DE/DX = 0.0 ! ! R10 R(3,22) 1.5191 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5576 -DE/DX = 0.0 ! ! R12 R(4,19) 1.4338 -DE/DX = 0.0 ! ! R13 R(4,21) 1.0953 -DE/DX = 0.0 ! ! R14 R(5,6) 1.543 -DE/DX = 0.0 ! ! R15 R(5,17) 1.0909 -DE/DX = 0.0 ! ! R16 R(5,18) 1.0926 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5577 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0918 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5374 -DE/DX = 0.0 ! ! R20 R(7,12) 1.5381 -DE/DX = 0.0 ! ! R21 R(8,9) 1.0861 -DE/DX = 0.0 ! ! R22 R(8,10) 1.0933 -DE/DX = 0.0 ! ! R23 R(8,11) 1.0944 -DE/DX = 0.0 ! ! R24 R(12,13) 1.0938 -DE/DX = 0.0 ! ! R25 R(12,14) 1.093 -DE/DX = 0.0 ! ! R26 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R27 R(19,20) 0.9629 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0902 -DE/DX = 0.0 ! ! R29 R(22,24) 1.0941 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.5391 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.6059 -DE/DX = 0.0 ! ! A3 A(2,1,29) 112.5904 -DE/DX = 0.0 ! ! A4 A(6,1,28) 111.8129 -DE/DX = 0.0 ! ! A5 A(6,1,29) 111.524 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.8705 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.266 -DE/DX = 0.0 ! ! A8 A(1,2,26) 112.6673 -DE/DX = 0.0 ! ! A9 A(1,2,27) 111.636 -DE/DX = 0.0 ! ! A10 A(3,2,26) 111.2704 -DE/DX = 0.0 ! ! A11 A(3,2,27) 110.4445 -DE/DX = 0.0 ! ! A12 A(26,2,27) 106.6389 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.0461 -DE/DX = 0.0 ! ! A14 A(2,3,7) 101.2835 -DE/DX = 0.0 ! ! A15 A(2,3,22) 114.0023 -DE/DX = 0.0 ! ! A16 A(4,3,7) 103.0406 -DE/DX = 0.0 ! ! A17 A(4,3,22) 114.4579 -DE/DX = 0.0 ! ! A18 A(7,3,22) 118.1335 -DE/DX = 0.0 ! ! A19 A(3,4,5) 103.3341 -DE/DX = 0.0 ! ! A20 A(3,4,19) 111.1749 -DE/DX = 0.0 ! ! A21 A(3,4,21) 109.2494 -DE/DX = 0.0 ! ! A22 A(5,4,19) 113.5481 -DE/DX = 0.0 ! ! A23 A(5,4,21) 111.5678 -DE/DX = 0.0 ! ! A24 A(19,4,21) 107.9003 -DE/DX = 0.0 ! ! A25 A(4,5,6) 103.4451 -DE/DX = 0.0 ! ! A26 A(4,5,17) 109.3967 -DE/DX = 0.0 ! ! A27 A(4,5,18) 112.5421 -DE/DX = 0.0 ! ! A28 A(6,5,17) 111.8834 -DE/DX = 0.0 ! ! A29 A(6,5,18) 112.0109 -DE/DX = 0.0 ! ! A30 A(17,5,18) 107.5859 -DE/DX = 0.0 ! ! A31 A(1,6,5) 106.7915 -DE/DX = 0.0 ! ! A32 A(1,6,7) 102.9266 -DE/DX = 0.0 ! ! A33 A(1,6,16) 114.108 -DE/DX = 0.0 ! ! A34 A(5,6,7) 102.6634 -DE/DX = 0.0 ! ! A35 A(5,6,16) 113.7428 -DE/DX = 0.0 ! ! A36 A(7,6,16) 115.3433 -DE/DX = 0.0 ! ! A37 A(3,7,6) 93.1484 -DE/DX = 0.0 ! ! A38 A(3,7,8) 115.2851 -DE/DX = 0.0 ! ! A39 A(3,7,12) 114.1235 -DE/DX = 0.0 ! ! A40 A(6,7,8) 114.0634 -DE/DX = 0.0 ! ! A41 A(6,7,12) 113.6281 -DE/DX = 0.0 ! ! A42 A(8,7,12) 106.526 -DE/DX = 0.0 ! ! A43 A(7,8,9) 113.7582 -DE/DX = 0.0 ! ! A44 A(7,8,10) 110.3024 -DE/DX = 0.0 ! ! A45 A(7,8,11) 109.7571 -DE/DX = 0.0 ! ! A46 A(9,8,10) 107.0588 -DE/DX = 0.0 ! ! A47 A(9,8,11) 108.5968 -DE/DX = 0.0 ! ! A48 A(10,8,11) 107.1222 -DE/DX = 0.0 ! ! A49 A(7,12,13) 109.854 -DE/DX = 0.0 ! ! A50 A(7,12,14) 110.4664 -DE/DX = 0.0 ! ! A51 A(7,12,15) 114.2345 -DE/DX = 0.0 ! ! A52 A(13,12,14) 107.0318 -DE/DX = 0.0 ! ! A53 A(13,12,15) 107.4474 -DE/DX = 0.0 ! ! A54 A(14,12,15) 107.5102 -DE/DX = 0.0 ! ! A55 A(4,19,20) 108.3009 -DE/DX = 0.0 ! ! A56 A(3,22,23) 111.6206 -DE/DX = 0.0 ! ! A57 A(3,22,24) 110.8163 -DE/DX = 0.0 ! ! A58 A(3,22,25) 110.8618 -DE/DX = 0.0 ! ! A59 A(23,22,24) 107.3124 -DE/DX = 0.0 ! ! A60 A(23,22,25) 108.5816 -DE/DX = 0.0 ! ! A61 A(24,22,25) 107.4824 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3458 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 120.4404 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) -119.5936 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 119.4894 -DE/DX = 0.0 ! ! D5 D(28,1,2,26) -119.7243 -DE/DX = 0.0 ! ! D6 D(28,1,2,27) 0.2417 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -120.3211 -DE/DX = 0.0 ! ! D8 D(29,1,2,26) 0.4651 -DE/DX = 0.0 ! ! D9 D(29,1,2,27) 120.4311 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -71.6054 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 36.1046 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 161.8261 -DE/DX = 0.0 ! ! D13 D(28,1,6,5) 168.7035 -DE/DX = 0.0 ! ! D14 D(28,1,6,7) -83.5865 -DE/DX = 0.0 ! ! D15 D(28,1,6,16) 42.1349 -DE/DX = 0.0 ! ! D16 D(29,1,6,5) 49.1081 -DE/DX = 0.0 ! ! D17 D(29,1,6,7) 156.8181 -DE/DX = 0.0 ! ! D18 D(29,1,6,16) -77.4605 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 71.8974 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -34.7869 -DE/DX = 0.0 ! ! D21 D(1,2,3,22) -162.7516 -DE/DX = 0.0 ! ! D22 D(26,2,3,4) -49.8175 -DE/DX = 0.0 ! ! D23 D(26,2,3,7) -156.5018 -DE/DX = 0.0 ! ! D24 D(26,2,3,22) 75.5335 -DE/DX = 0.0 ! ! D25 D(27,2,3,4) -168.0496 -DE/DX = 0.0 ! ! D26 D(27,2,3,7) 85.2661 -DE/DX = 0.0 ! ! D27 D(27,2,3,22) -42.6986 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -73.1844 -DE/DX = 0.0 ! ! D29 D(2,3,4,19) 164.666 -DE/DX = 0.0 ! ! D30 D(2,3,4,21) 45.6923 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) 32.1814 -DE/DX = 0.0 ! ! D32 D(7,3,4,19) -89.9683 -DE/DX = 0.0 ! ! D33 D(7,3,4,21) 151.0581 -DE/DX = 0.0 ! ! D34 D(22,3,4,5) 161.7552 -DE/DX = 0.0 ! ! D35 D(22,3,4,19) 39.6056 -DE/DX = 0.0 ! ! D36 D(22,3,4,21) -79.3681 -DE/DX = 0.0 ! ! D37 D(2,3,7,6) 54.4814 -DE/DX = 0.0 ! ! D38 D(2,3,7,8) 173.0113 -DE/DX = 0.0 ! ! D39 D(2,3,7,12) -63.1931 -DE/DX = 0.0 ! ! D40 D(4,3,7,6) -52.9912 -DE/DX = 0.0 ! ! D41 D(4,3,7,8) 65.5387 -DE/DX = 0.0 ! ! D42 D(4,3,7,12) -170.6657 -DE/DX = 0.0 ! ! D43 D(22,3,7,6) 179.7246 -DE/DX = 0.0 ! ! D44 D(22,3,7,8) -61.7455 -DE/DX = 0.0 ! ! D45 D(22,3,7,12) 62.0501 -DE/DX = 0.0 ! ! D46 D(2,3,22,23) -179.1395 -DE/DX = 0.0 ! ! D47 D(2,3,22,24) -59.5921 -DE/DX = 0.0 ! ! D48 D(2,3,22,25) 59.6715 -DE/DX = 0.0 ! ! D49 D(4,3,22,23) -59.5095 -DE/DX = 0.0 ! ! D50 D(4,3,22,24) 60.0378 -DE/DX = 0.0 ! ! D51 D(4,3,22,25) 179.3014 -DE/DX = 0.0 ! ! D52 D(7,3,22,23) 62.1117 -DE/DX = 0.0 ! ! D53 D(7,3,22,24) -178.341 -DE/DX = 0.0 ! ! D54 D(7,3,22,25) -59.0774 -DE/DX = 0.0 ! ! D55 D(3,4,5,6) 2.9211 -DE/DX = 0.0 ! ! D56 D(3,4,5,17) -116.4493 -DE/DX = 0.0 ! ! D57 D(3,4,5,18) 124.0156 -DE/DX = 0.0 ! ! D58 D(19,4,5,6) 123.4679 -DE/DX = 0.0 ! ! D59 D(19,4,5,17) 4.0975 -DE/DX = 0.0 ! ! D60 D(19,4,5,18) -115.4376 -DE/DX = 0.0 ! ! D61 D(21,4,5,6) -114.3377 -DE/DX = 0.0 ! ! D62 D(21,4,5,17) 126.2918 -DE/DX = 0.0 ! ! D63 D(21,4,5,18) 6.7567 -DE/DX = 0.0 ! ! D64 D(3,4,19,20) -171.291 -DE/DX = 0.0 ! ! D65 D(5,4,19,20) 72.6934 -DE/DX = 0.0 ! ! D66 D(21,4,19,20) -51.5119 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) 70.3249 -DE/DX = 0.0 ! ! D68 D(4,5,6,7) -37.5712 -DE/DX = 0.0 ! ! D69 D(4,5,6,16) -162.8889 -DE/DX = 0.0 ! ! D70 D(17,5,6,1) -172.0293 -DE/DX = 0.0 ! ! D71 D(17,5,6,7) 80.0746 -DE/DX = 0.0 ! ! D72 D(17,5,6,16) -45.2431 -DE/DX = 0.0 ! ! D73 D(18,5,6,1) -51.1278 -DE/DX = 0.0 ! ! D74 D(18,5,6,7) -159.0239 -DE/DX = 0.0 ! ! D75 D(18,5,6,16) 75.6584 -DE/DX = 0.0 ! ! D76 D(1,6,7,3) -55.8133 -DE/DX = 0.0 ! ! D77 D(1,6,7,8) -175.3542 -DE/DX = 0.0 ! ! D78 D(1,6,7,12) 62.2757 -DE/DX = 0.0 ! ! D79 D(5,6,7,3) 55.0023 -DE/DX = 0.0 ! ! D80 D(5,6,7,8) -64.5386 -DE/DX = 0.0 ! ! D81 D(5,6,7,12) 173.0913 -DE/DX = 0.0 ! ! D82 D(16,6,7,3) 179.2681 -DE/DX = 0.0 ! ! D83 D(16,6,7,8) 59.7272 -DE/DX = 0.0 ! ! D84 D(16,6,7,12) -62.6429 -DE/DX = 0.0 ! ! D85 D(3,7,8,9) -49.1714 -DE/DX = 0.0 ! ! D86 D(3,7,8,10) 71.1331 -DE/DX = 0.0 ! ! D87 D(3,7,8,11) -171.0643 -DE/DX = 0.0 ! ! D88 D(6,7,8,9) 56.9377 -DE/DX = 0.0 ! ! D89 D(6,7,8,10) 177.2422 -DE/DX = 0.0 ! ! D90 D(6,7,8,11) -64.9552 -DE/DX = 0.0 ! ! D91 D(12,7,8,9) -176.8801 -DE/DX = 0.0 ! ! D92 D(12,7,8,10) -56.5756 -DE/DX = 0.0 ! ! D93 D(12,7,8,11) 61.2271 -DE/DX = 0.0 ! ! D94 D(3,7,12,13) 172.1947 -DE/DX = 0.0 ! ! D95 D(3,7,12,14) -69.9554 -DE/DX = 0.0 ! ! D96 D(3,7,12,15) 51.3892 -DE/DX = 0.0 ! ! D97 D(6,7,12,13) 67.0301 -DE/DX = 0.0 ! ! D98 D(6,7,12,14) -175.1199 -DE/DX = 0.0 ! ! D99 D(6,7,12,15) -53.7754 -DE/DX = 0.0 ! ! D100 D(8,7,12,13) -59.414 -DE/DX = 0.0 ! ! D101 D(8,7,12,14) 58.436 -DE/DX = 0.0 ! ! D102 D(8,7,12,15) 179.7805 -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 0.573759D+00 0.145835D+01 0.486453D+01 x -0.296893D+00 -0.754627D+00 -0.251717D+01 y 0.391057D+00 0.993967D+00 0.331552D+01 z -0.296864D+00 -0.754554D+00 -0.251692D+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 0.116356D+03 0.172421D+02 0.191845D+02 aniso 0.419178D+01 0.621157D+00 0.691131D+00 xx 0.115741D+03 0.171511D+02 0.190831D+02 yx 0.321147D+00 0.475891D-01 0.529500D-01 yy 0.118240D+03 0.175214D+02 0.194951D+02 zx 0.168855D+01 0.250217D+00 0.278404D+00 zy 0.363933D+00 0.539294D-01 0.600045D-01 zz 0.115086D+03 0.170540D+02 0.189751D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00092152 0.06539739 -0.00433080 6 -1.48171011 -1.98848764 -1.50347767 6 0.50654294 -3.11171771 -3.35264799 6 2.28409701 -4.68040915 -1.62120372 6 3.83072405 -2.62271796 -0.19370477 6 2.67703248 -0.12177340 -1.15092976 6 2.13945518 -0.70273379 -3.98610010 6 4.52583428 -1.20199835 -5.56630358 1 5.68496019 -2.73724312 -4.85095915 1 4.01160169 -1.68478843 -7.50820174 1 5.68006295 0.51203174 -5.65033562 6 0.67093764 1.40340865 -5.34847663 1 1.84474932 3.09883142 -5.49034854 1 0.20413241 0.82771402 -7.27649438 1 -1.08462853 1.94435849 -4.42168138 1 3.86274753 1.52917450 -0.79719792 1 5.82276066 -2.79199744 -0.69651251 1 3.68737380 -2.80595860 1.85780321 8 3.81979353 -6.37535605 -3.07383870 1 4.69307773 -7.48294435 -1.92407331 1 1.14227513 -5.81385321 -0.31912248 6 -0.63204389 -4.58762659 -5.53581700 1 0.82448548 -5.36355179 -6.76912513 1 -1.75928843 -6.17519466 -4.84058317 1 -1.87915645 -3.38772710 -6.66382639 1 -2.27558573 -3.44904433 -0.27948008 1 -3.05976353 -1.17394786 -2.55090110 1 -0.81752413 1.93857167 -0.27077064 1 0.02104448 -0.29589550 2.02714904 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.573759D+00 0.145835D+01 0.486453D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.573759D+00 0.145835D+01 0.486453D+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 0.116356D+03 0.172421D+02 0.191845D+02 aniso 0.419178D+01 0.621157D+00 0.691131D+00 xx 0.114297D+03 0.169371D+02 0.188450D+02 yx -0.150656D+01 -0.223250D+00 -0.248399D+00 yy 0.117623D+03 0.174299D+02 0.193934D+02 zx -0.773518D-01 -0.114624D-01 -0.127536D-01 zy -0.588180D+00 -0.871593D-01 -0.969778D-01 zz 0.117148D+03 0.173595D+02 0.193150D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C10H18O1\ESSELMAN\21-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C10H18O isoborneol\\0,1\C,-0.0064559654,-0.0254609382,- 0.0226535263\C,0.0105304845,0.0056213281,1.5345668532\C,1.521508207,-0 .0043573305,1.9015498516\C,2.0149929335,1.4147362417,1.5065290866\C,2. 0450464759,1.3642861138,-0.0499705365\C,1.4967799299,-0.0411379473,-0. 3739946234\C,2.1102965922,-0.9165065345,0.7590053368\C,3.6443843063,-1 .0096142715,0.7182829241\H,4.1424772818,-0.0453419553,0.7587451551\H,4 .011400683,-1.5959797473,1.5649076398\H,3.9595926333,-1.5273087184,-0. 1929664268\C,1.5843273126,-2.3618171276,0.774511475\H,1.9261964483,-2. 8911320232,-0.1195526435\H,1.9796383685,-2.903230867,1.6378570024\H,0. 4989397419,-2.4420949289,0.8063688571\H,1.7135983241,-0.373908755,-1.3 90972441\H,3.0716767621,1.4901002362,-0.396716783\H,1.4433591596,2.153 856203,-0.5063259047\O,3.2904829822,1.7020351264,2.0950644622\H,3.4924 523158,2.6308092019,1.9406103449\H,1.3002518345,2.1600952508,1.8714816 655\C,1.8046439559,-0.3898853031,3.3433866163\H,2.8725424276,-0.370660 3294,3.5620840811\H,1.3182794311,0.3051372036,4.0342903243\H,1.4224493 375,-1.3906853662,3.5609532893\H,-0.4909618514,0.8857204493,1.94360250 55\H,-0.4905578016,-0.8653227777,1.9596770763\H,-0.5205646166,-0.91000 41566,-0.4011926803\H,-0.5095182677,0.8423680148,-0.45406986\\Version= ES64L-G16RevC.01\State=1-A\HF=-467.2600891\RMSD=3.258e-09\RMSF=8.159e- 06\ZeroPoint=0.2635335\Thermal=0.2747385\ETot=-466.9853507\HTot=-466.9 844065\GTot=-467.0314637\Dipole=-0.2968933,0.3910568,-0.2968643\Dipole Deriv=0.0185678,-0.0031177,0.0488964,0.0033799,0.1445391,0.0038361,0.0 394796,-0.0001662,0.0339966,0.019423,-0.0062115,-0.0596133,-0.0143887, 0.1296231,0.0013359,-0.0356318,0.012094,0.0223409,-0.0083232,-0.026192 1,0.0079638,-0.0374451,-0.0091028,-0.0272974,0.0434263,-0.0088546,0.11 88195,0.6555916,0.1872262,0.2232319,0.1388601,0.3560557,0.1574162,0.16 14663,0.1623479,0.3840273,0.0781264,-0.067831,0.0109717,-0.0668989,0.0 316411,-0.0563792,-0.0363919,-0.0703036,-0.1019361,0.043684,0.0133827, -0.0301095,0.0201009,0.0437254,0.0453096,-0.0548635,0.0778813,0.139287 2,0.1145073,0.0195496,-0.0129533,0.0181124,0.1209129,0.0184449,0.00078 68,0.00336,-0.016708,-0.0469972,-0.043191,-0.0132102,-0.02026,0.007956 5,0.0026765,-0.0051204,0.0096212,0.10731,0.0087407,-0.0624166,0.001522 6,-0.0944503,-0.0202823,0.0233743,0.0024264,0.0251735,0.0725586,0.0027 667,0.0359298,-0.0261483,0.0634265,-0.0071425,0.08427,-0.0866286,0.107 5743,-0.0638679,0.00659,0.0341357,0.0262506,0.0623864,0.0002949,-0.088 9311,0.0965727,-0.1111597,-0.1073681,0.0376416,-0.0242603,0.0059539,-0 .0482599,-0.0250571,0.0092219,0.0010822,0.0057791,0.0948347,0.0399995, 0.0477904,0.0643691,0.01935,-0.026424,-0.0567283,0.0535372,-0.1311301, -0.0924404,0.0266991,0.0458415,-0.0684908,0.019996,-0.0244726,0.057557 1,-0.0599936,0.1231272,-0.0671044,-0.1519607,-0.0564088,0.0044642,-0.0 129817,0.0557677,0.0010696,0.0102717,0.0036298,0.0607517,0.0094676,0.0 064928,0.0557967,0.0017983,-0.0007538,-0.0854664,0.0348265,-0.0579824, -0.174921,-0.1262734,-0.0684122,0.0696069,-0.0324298,0.0437566,-0.0056 822,0.021434,0.0032423,0.0164603,-0.0093374,0.1212854,-0.0816543,0.058 9428,-0.1055448,0.0846152,-0.0334481,0.0491643,-0.0160571,-0.8114352,- 0.2469395,-0.2188433,-0.2066263,-0.4287134,-0.1740191,-0.1628465,-0.22 67931,-0.5838722,0.2549555,0.0309557,-0.01773,0.0027663,0.1594764,0.05 97518,0.0068828,0.0996822,0.2836016,-0.1156505,0.0823326,0.0298611,0.0 806964,-0.1007902,-0.0576654,0.027023,-0.0749319,-0.0386487,0.0499806, 0.0033085,-0.0214056,0.0112913,0.0790615,0.0182483,-0.0386294,0.019223 6,0.0030654,-0.1000843,0.0186606,-0.0791393,0.0093785,0.0737821,0.0115 09,-0.0227009,0.0055193,0.0287325,0.0201693,0.0659179,0.0819983,0.0692 935,-0.0289003,-0.1162152,0.0402048,-0.0586605,-0.0662972,0.0312883,-0 .0763537,0.0184896,-0.0666562,-0.1247651,0.0844477,-0.002097,0.0263691 ,0.0314405,-0.0087634,0.0563244,0.0304839,0.1274041,-0.094354,-0.09425 31,0.0362925,-0.0543717,-0.0185063,0.0006735,-0.0670666,0.0272704,-0.1 126596,-0.0756851,0.0835168,0.0318075,0.0503215,-0.0157466,-0.0197507, -0.0810747,-0.0328635,-0.1234946,-0.0825452,-0.086938,-0.0263381,-0.03 95578,-0.012728,-0.0202965,0.060342,-0.0449698,0.1293679,-0.09206,0.10 29744,-0.0428304,0.049801,-0.0210247\Polar=115.741069,0.321147,118.240 0316,1.6885469,0.3639335,115.0860627\Quadrupole=-1.7986909,3.5872448,- 1.7885539,0.7452248,-1.1769775,-0.2966322\PG=C01 [X(C10H18O1)]\NImag=0 \\0.48013956,0.00454946,0.60622871,0.08706771,-0.01027975,0.43016754,- 0.06973303,-0.00237560,-0.00065415,0.46393505,-0.00223807,-0.07948880, 0.00136069,0.00113595,0.60388933,-0.00119867,-0.00371537,-0.14550355,- 0.08896716,0.00280064,0.44026940,-0.00313822,0.00208021,-0.01553885,-0 .13291754,-0.00346122,-0.00806097,0.42479792,0.00079362,-0.00090479,0. 00316334,-0.00447147,-0.07612571,0.00299787,0.00951538,0.42432259,-0.0 2817199,-0.00172729,-0.02158067,-0.01164492,0.00175621,-0.07419009,0.0 3270470,-0.04136081,0.55049787,-0.00022555,-0.00047536,-0.00105580,-0. 02270620,-0.02837570,0.00361628,-0.07221545,-0.01192557,0.00569009,0.4 9877439,-0.00009792,0.00030109,-0.00089862,-0.00991306,-0.00148703,-0. 00315721,-0.00470815,-0.13013597,0.01949748,-0.06223860,0.53084116,-0. 00072605,0.00077835,0.00017314,-0.00123860,-0.00627142,0.00399340,0.00 213118,0.01352394,-0.08007442,-0.02776949,0.06032229,0.43011376,-0.022 82146,-0.03413424,-0.00445081,0.00066076,0.00052815,-0.00115654,0.0034 1922,0.00247623,0.00827324,-0.07900955,0.00275113,0.01727437,0.5969077 4,-0.00870009,-0.00519527,0.00127211,0.00033512,0.00014446,0.00034759, -0.00403233,-0.00460385,0.02577258,0.00364502,-0.07517129,0.00095554,- 0.03995247,0.49163179,0.00111546,0.00528196,0.00322955,0.00075045,0.00 018296,0.00025199,0.00328607,0.01509640,-0.02272582,0.00884860,-0.0000 4357,-0.13702088,-0.01618726,-0.08401740,0.42882807,-0.14824458,0.0002 4758,0.01802625,-0.00619638,0.00319325,0.01742101,0.00453659,-0.002726 70,0.00012653,0.00041756,-0.00116669,-0.00298658,-0.08567305,-0.027671 67,-0.00244361,0.42034687,-0.00339843,-0.07562451,-0.00366865,0.002432 45,0.00005957,-0.00402493,-0.00254121,0.00796592,-0.00265106,-0.001406 22,-0.00836254,-0.01985138,-0.02497116,-0.13717605,-0.01640219,0.00347 411,0.41895703,0.01603297,-0.00196128,-0.07851382,0.03111087,0.0001465 1,-0.02402570,-0.00259700,0.00215346,-0.05213904,-0.01097626,-0.029422 70,-0.01831572,-0.00356704,-0.01524338,-0.07955582,-0.05035571,0.07821 534,0.62765613,-0.02809779,0.02580119,-0.01616350,-0.02761230,0.025986 52,0.01493990,-0.07684193,0.00522723,0.00828480,0.00807513,-0.00569116 ,-0.00634071,0.00650904,-0.00602311,0.00628088,-0.07896859,0.00972567, -0.01536366,0.49742481,0.00796011,-0.00114119,-0.00078807,0.00848600,- 0.00159854,0.00061400,0.00505621,-0.08283091,-0.01277763,0.01403039,-0 .03577728,-0.01380688,0.01184725,-0.03569556,0.01565970,0.00958488,-0. 08590885,0.02188737,-0.00792557,0.49834352,-0.00783414,0.00140219,0.00 165742,0.00934967,-0.00281057,0.00173398,0.01040278,-0.01479073,-0.089 44146,-0.00267550,-0.00929639,0.00346009,0.00127205,0.00888108,0.00039 478,-0.01645810,0.02366602,-0.10378629,0.00302863,-0.01090451,0.384840 52,0.00034160,0.00073554,-0.00034472,0.00031658,0.00039462,0.00021549, -0.01194021,0.00409722,0.00416658,0.00194812,0.00024979,-0.00038835,0. 00093266,0.00153543,-0.00092055,-0.01454236,0.00490196,-0.00239447,-0. 16412344,-0.00003301,0.00126541,0.45226046,0.00165295,-0.00245243,0.00 102713,0.00171340,-0.00221052,-0.00107188,0.01507150,-0.00071919,0.000 73919,0.00147381,0.00024610,-0.00029926,0.00130753,-0.00009925,0.00032 071,0.01595709,-0.00094713,-0.00157843,0.00471682,-0.07930097,0.000213 49,0.02995952,0.58624122,-0.00226803,0.00395241,-0.00380376,0.00165621 ,-0.00377358,-0.00401506,0.02556436,0.00017408,0.00086357,-0.00085953, 0.00080998,-0.00063254,-0.00015805,0.00053959,-0.00024237,-0.02564300, 0.00058423,0.00153380,0.00284638,-0.00022711,-0.07699599,0.00737512,0. 00203129,0.55358172,0.00021358,0.00000610,0.00007415,0.00022545,-0.000 01671,-0.00016309,0.00112302,-0.00064495,-0.00008603,-0.00217433,0.000 97988,0.00079703,-0.00078217,0.00040085,-0.00014469,0.00087447,-0.0008 0422,0.00007605,-0.01091081,-0.02986080,-0.00091751,-0.10379002,-0.106 50779,-0.00373042,0.11198559,-0.00011735,0.00001704,-0.00004344,-0.000 09676,0.00002669,0.00002597,-0.00010543,0.00042106,-0.00036346,0.00118 278,0.00019321,0.00019037,0.00059875,-0.00161754,0.00107894,-0.0004380 1,0.00008371,0.00023568,0.00116150,0.00444075,0.00041249,-0.11102652,- 0.26525619,-0.00748093,0.11703830,0.29168851,0.00003636,0.00008125,0.0 0008778,-0.00002224,-0.00009066,0.00003736,0.00008557,0.00048665,0.000 22496,0.00179209,0.00027491,0.00101259,-0.00087995,0.00020503,0.000114 80,-0.00002302,-0.00040645,-0.00011951,0.00066347,0.00157818,-0.001996 74,-0.00513314,-0.00986424,-0.04734813,0.00502731,0.00846924,0.0475148 0,-0.00059212,0.00163536,-0.00127171,-0.00000707,-0.00015652,-0.000356 16,0.00127218,-0.00010631,-0.00066231,-0.00022168,-0.00005602,-0.00009 650,-0.00020408,-0.00087779,0.00023948,-0.00578597,-0.00143202,0.00219 033,-0.01182899,0.01779811,-0.02708702,-0.07192369,0.04335321,-0.06334 537,0.00464982,-0.00673515,0.01202339,0.08146141,0.00000258,-0.0000143 2,0.00021388,0.00009290,-0.00000164,-0.00004621,-0.00002203,-0.0000112 0,0.00084677,0.00000041,0.00022317,0.00059988,-0.00022701,-0.00013998, 0.00028666,0.00000722,0.00051235,-0.00086748,0.00116568,-0.00316943,0. 00182035,0.04446427,-0.12092646,0.10803723,0.00978849,-0.01498729,0.02 378572,-0.04862634,0.12868275,0.00019172,0.00024637,-0.00000136,0.0000 1577,0.00014585,0.00004983,-0.00029542,-0.00037350,0.00003267,-0.00003 412,-0.00012640,-0.00010246,0.00008797,-0.00019661,0.00003694,0.000123 03,-0.00050193,0.00107364,-0.00013608,-0.00050636,0.00089485,-0.064665 10,0.10765114,-0.20194010,0.00133825,-0.00093495,0.00123922,0.07074906 ,-0.11966262,0.21903630,0.00008000,-0.00029873,0.00027833,-0.00048811, 0.00154236,0.00129122,-0.00560826,-0.00167794,-0.00197633,-0.00060483, -0.00083988,-0.00006319,0.00003850,0.00007039,-0.00003568,0.00185058,- 0.00028347,0.00098410,-0.01155698,0.01651595,0.02878101,-0.06431463,0. 03150303,0.05770850,0.00402001,-0.00469120,-0.01275761,0.00235953,-0.0 0590845,-0.00834677,0.07313732,0.00003661,0.00000780,0.00009807,0.0000 0052,-0.00006273,-0.00034386,0.00054209,0.00087218,0.00093784,-0.00111 739,0.00035863,-0.00025167,-0.00006433,-0.00003564,0.00009753,-0.00015 825,0.00021895,-0.00077817,0.00176145,-0.00321939,-0.00235903,0.031687 95,-0.10435903,-0.10103415,0.00918344,-0.01126870,-0.02458952,-0.00573 450,0.00882900,0.01504532,-0.03629869,0.10958237,0.00011145,-0.0000543 6,0.00013461,-0.00023042,-0.00015619,-0.00005748,-0.00026421,0.0008942 2,0.00094314,-0.00014850,0.00011865,-0.00018557,0.00008875,-0.00004791 ,0.00009138,-0.00017995,0.00035667,0.00082257,0.00039218,-0.00066580,- 0.00120532,0.05855892,-0.10016579,-0.22395289,-0.00098384,0.00000248,- 0.00008321,0.00670477,-0.01244047,-0.02147631,-0.06431138,0.11225264,0 .24333132,0.00107697,0.00136601,-0.00036407,0.00099553,0.00129176,0.00 035880,0.00431479,0.00728159,-0.00249784,-0.00179653,0.00218355,0.0007 4537,-0.00132168,0.00236923,-0.00092035,0.00462954,0.00859679,0.002101 96,-0.08906855,-0.02677002,0.00043269,-0.02494813,-0.03624049,0.000415 78,-0.00699231,0.00002897,0.00063495,0.00093582,-0.00119737,0.00058960 ,0.00096571,-0.00089496,-0.00058328,0.57642484,0.00144088,-0.00069583, 0.00056759,0.00146968,-0.00090777,-0.00066740,-0.00241181,-0.01849247, -0.00338280,0.00126334,-0.00098351,-0.00050252,0.00135109,-0.00093097, 0.00067606,-0.00271837,-0.01963113,0.00230940,-0.03012026,-0.15093570, 0.00177898,-0.00922163,-0.00465045,0.00039223,0.00149973,0.00057085,-0 .00004461,0.00150991,0.00026160,0.00019481,0.00133449,0.00020482,-0.00 020216,-0.02958358,0.45268003,-0.00059752,0.00059350,-0.00086369,0.000 39411,-0.00054084,-0.00100625,-0.00937513,-0.02371585,0.00160084,0.003 30007,-0.00282590,-0.00447370,-0.00298496,0.00343703,-0.00370206,0.009 27569,0.02445638,0.00036384,0.00029519,0.00017830,-0.07658029,0.000321 67,0.00088133,0.00127686,0.00014192,0.00001824,-0.00000537,-0.00098951 ,-0.00065284,0.00012553,0.00083107,0.00065826,-0.00003576,-0.00038273, -0.00144088,0.55467233,-0.00002415,0.00003719,0.00026940,-0.00058219,0 .00003089,0.00047735,-0.00101388,-0.00184253,0.00005441,0.00038833,-0. 00030223,-0.00031155,-0.00006752,0.00008887,-0.00021758,0.00027145,0.0 0051576,0.00032034,0.00214508,-0.00459320,-0.00916644,0.00048144,-0.00 077780,-0.00089764,0.00010883,0.00018219,-0.00004506,-0.00003535,0.000 00261,-0.00009054,-0.00020493,-0.00045327,0.00020128,-0.07297796,0.038 65341,0.06772615,0.07662745,0.00001856,-0.00002706,-0.00005256,-0.0007 7922,0.00016823,-0.00000232,-0.00353672,-0.00421049,0.00236187,0.00150 134,-0.00082486,-0.00142974,-0.00027212,0.00012549,-0.00015360,0.00035 147,0.00166963,-0.00116020,0.01010645,-0.01749418,-0.02671142,0.001592 84,0.00083031,-0.00059975,0.00017963,0.00011416,0.00043615,-0.00012674 ,0.00001673,0.00012603,-0.00085959,0.00034581,0.00050923,0.03832693,-0 .10127448,-0.09919326,-0.04046891,0.11346832,0.00001701,-0.00013694,0. 00001870,-0.00012582,0.00018534,0.00003095,-0.00051544,0.00068193,0.00 075454,0.00035752,0.00027179,-0.00004272,0.00001698,-0.00012277,0.0001 3399,-0.00026797,0.00018723,0.00085148,0.00004307,-0.00000348,-0.00003 831,0.00035058,0.00052359,0.00005263,-0.00024097,0.00016901,0.00030543 ,0.00006750,-0.00012198,-0.00017635,-0.00044234,0.00002735,0.00051809, 0.06677744,-0.09955388,-0.21915594,-0.07500503,0.10970421,0.23754802,- 0.00057284,-0.00001129,-0.00041021,-0.00008080,0.00004614,-0.00023610, 0.00025742,0.00047271,-0.00051338,-0.00006127,0.00002256,0.00017652,0. 00049601,-0.00040985,0.00031815,-0.00108217,-0.00203214,-0.00000219,0. 00258360,-0.00439978,0.00921720,0.00059341,-0.00088238,0.00103455,0.00 011910,0.00017517,0.00001361,-0.00021850,-0.00044782,-0.00015300,-0.00 005050,-0.00002646,0.00005512,-0.08219719,0.04597474,-0.07587491,0.003 66205,-0.00602050,0.00878508,0.08692104,-0.00079773,0.00018715,-0.0000 5760,-0.00004844,-0.00002784,0.00003984,0.00033871,0.00121971,0.000922 51,0.00001531,0.00004238,0.00059043,0.00124285,-0.00106570,0.00119321, -0.00349629,-0.00438913,-0.00206644,0.01176204,-0.01671635,0.02580300, 0.00178942,0.00079138,0.00048664,0.00015721,0.00016790,-0.00048982,-0. 00090838,0.00042142,-0.00043460,-0.00011242,0.00002618,-0.00013409,0.0 4528099,-0.10486491,0.09839579,-0.00665148,0.00767190,-0.01205911,-0.0 4838849,0.11681571,0.00019375,-0.00019128,0.00003594,0.00003756,0.0000 4932,0.00001151,0.00048559,0.00000159,-0.00009322,-0.00028470,-0.00001 129,-0.00003806,-0.00035797,-0.00004203,-0.00004844,0.00065128,-0.0000 9846,0.00114295,0.00001904,0.00050992,-0.00001448,-0.00041904,-0.00039 440,0.00003157,0.00022577,-0.00020927,0.00030729,0.00050888,-0.0000504 7,0.00053921,-0.00008666,0.00011225,-0.00011370,-0.07514629,0.09913898 ,-0.20833747,-0.01045000,0.01280295,-0.02158007,0.08385409,-0.10903505 ,0.22627564,-0.00096751,0.00135130,-0.00019560,-0.00089169,0.00131072, 0.00012672,-0.00053572,0.00017112,0.00059503,-0.00018600,-0.00002293,- 0.00008090,0.00008180,-0.00002823,0.00006774,-0.00047554,0.00005612,-0 .00043626,-0.00910361,0.00056631,0.00014229,-0.00032206,-0.00394490,-0 .00009158,-0.00080167,0.00024381,0.00019672,0.00040289,0.00012907,0.00 013340,0.00034907,0.00016645,-0.00008543,-0.31016910,-0.01742247,0.007 72640,-0.00936829,0.00008284,0.00034938,-0.01099980,-0.00001974,0.0003 8012,0.34119770,0.00045611,-0.00163596,0.00060228,0.00045521,-0.001691 69,-0.00050560,-0.00041050,0.00125706,-0.00005016,-0.00026432,0.000183 15,0.00009694,0.00006919,0.00026030,-0.00009638,-0.00034990,0.00129293 ,0.00003215,-0.02979573,0.00285146,0.00094874,-0.00154222,-0.00638047, -0.00002144,-0.00217521,0.00033302,0.00018218,0.00009645,0.00002735,-0 .00028738,0.00010240,0.00001309,0.00027942,-0.01427457,-0.04916960,0.0 0056801,0.01504233,0.00018705,0.00084176,0.01533159,0.00024697,-0.0018 0851,0.01423332,0.05316610,0.00009263,0.00106244,0.00024510,-0.0000192 8,-0.00100188,0.00037347,-0.00038328,0.00013454,0.00004709,0.00007915, -0.00005679,0.00015032,-0.00012583,0.00000214,0.00005158,0.00038987,-0 .00019271,-0.00003027,-0.00002635,-0.00014689,-0.00204336,-0.00005441, 0.00017167,-0.00002548,0.00003395,-0.00007709,0.00075632,0.00039158,-0 .00024491,0.00029148,-0.00043151,0.00016468,0.00034170,0.00764482,0.00 069339,-0.04693496,0.02749988,0.00182714,-0.00001720,-0.02656929,-0.00 186294,0.00165273,-0.00848928,-0.00054048,0.04675753,-0.00309488,0.008 21797,0.02838269,-0.00503953,0.00029382,0.00128485,-0.00217225,0.00058 664,-0.00216083,0.00008310,-0.00201937,-0.00101749,0.00158900,-0.00263 910,-0.01124295,-0.05791563,0.01697415,0.04818693,0.00208514,-0.005439 33,-0.01096443,0.00091589,-0.00073204,-0.00008058,-0.00005767,-0.00001 721,-0.00009631,0.00005029,0.00005415,0.00023462,-0.00010104,0.0002201 0,0.00023495,-0.00000488,-0.00047425,0.00042215,0.00015718,0.00004502, 0.00017890,-0.00008439,-0.00004543,0.00000954,0.00002079,0.00011385,0. 00007717,0.06109125,-0.00041548,-0.00049679,0.00053899,-0.00001475,0.0 0084304,0.00108698,0.00063597,-0.00234652,0.00285171,-0.00103894,-0.00 470505,0.00101529,0.00562952,-0.00639706,-0.02710077,0.01704817,-0.072 82989,-0.07401258,-0.00504826,0.00651604,0.01588704,-0.00085300,0.0005 0243,-0.00040847,0.00012779,-0.00008088,-0.00006533,-0.00011028,-0.000 09077,-0.00009867,0.00012417,0.00004436,-0.00028150,-0.00034293,0.0013 6640,-0.00012250,0.00009663,-0.00021337,-0.00030467,0.00010884,0.00003 250,-0.00023744,-0.00003498,-0.00009317,0.00006063,-0.01529408,0.07490 233,-0.00063631,-0.00054158,-0.00232804,-0.00031984,0.00012474,-0.0000 7751,-0.00113726,0.00186910,-0.00328608,0.00044263,0.00053232,0.000176 69,0.00046247,0.00026642,-0.00191709,0.04793568,-0.07368376,-0.2719131 7,0.00555550,-0.00843651,-0.01527813,0.00074611,-0.00049608,0.00035099 ,-0.00007336,-0.00000549,-0.00004703,-0.00011719,0.00022655,0.00024452 ,-0.00071954,0.00038689,0.00037772,0.00018932,-0.00081682,0.00038526,- 0.00006668,0.00083555,0.00028985,-0.00014482,0.00020245,0.00020995,0.0 0001219,0.00005647,-0.00005136,-0.05297890,0.08129818,0.29386631,-0.00 050331,-0.00290413,-0.00154670,0.00029623,0.00020443,-0.00045132,0.000 00434,0.00030101,-0.00002573,-0.00190621,0.00057745,-0.00113812,-0.279 44335,-0.02594099,0.08034706,-0.00941085,-0.00042925,0.00294777,-0.000 40017,0.00005511,-0.00020744,-0.00094088,0.00049478,-0.00095806,0.0002 8120,0.00183116,-0.00052782,0.00023324,0.00037141,0.00000162,0.0000229 8,-0.00001574,0.00007124,0.00007959,-0.00002534,0.00002910,-0.00001011 ,-0.00003406,-0.00002428,0.00004421,-0.00007964,0.00007086,0.00004672, 0.00008304,-0.00003676,0.00054846,-0.00020192,-0.00044136,0.30441932,- 0.00112263,-0.00577757,-0.00125201,0.00041247,-0.00000438,-0.00069459, 0.00039774,-0.00011045,0.00047497,0.00247264,-0.00142033,-0.00190134,- 0.02375505,-0.04989125,0.01026081,-0.02845679,-0.00139369,0.01042631,- 0.00064040,0.00109439,-0.00010476,0.00038967,-0.00066541,0.00031782,0. 00099358,-0.00091973,0.00107112,0.00016782,0.00021969,-0.00011647,0.00 007092,-0.00020209,-0.00005966,0.00019144,0.00001705,-0.00018656,-0.00 002165,-0.00005649,-0.00002937,0.00006881,-0.00000840,0.00004640,0.000 09231,0.00014697,-0.00005005,0.00067994,0.00155057,-0.00030805,0.02760 724,0.05340965,-0.00121042,-0.00224382,-0.00001546,-0.00053609,-0.0004 0038,0.00013480,-0.00097052,-0.00123430,-0.00290494,0.03104379,0.00283 936,-0.01318723,0.07787642,0.01014545,-0.07076971,-0.00974451,-0.00022 669,0.00265652,0.00070295,0.00020168,0.00003414,0.00032418,0.00077186, 0.00045652,-0.00073561,0.00072750,-0.00035604,-0.00009670,-0.00029785, -0.00001583,-0.00005133,-0.00007785,-0.00007912,-0.00027276,0.00010370 ,0.00004965,0.00001538,0.00005693,0.00002638,0.00006824,0.00000693,-0. 00000705,-0.00003240,-0.00002613,-0.00003471,-0.00008659,0.00069110,0. 00030716,-0.08347659,-0.00921019,0.07780803,0.00123599,-0.00170575,0.0 0043257,0.00004375,0.00005401,0.00022863,0.00001569,-0.00067142,0.0008 5145,-0.00014700,-0.00141548,0.00385211,-0.12998727,0.10573955,-0.0607 6194,0.00517707,-0.00854186,0.00512925,-0.00125726,-0.00230801,0.00009 711,-0.00045615,-0.00020966,-0.00045643,0.00045244,0.00034853,0.000162 80,0.00014107,0.00025171,0.00000008,0.00003229,0.00006082,0.00005144,0 .00041115,-0.00032014,0.00057770,-0.00002160,0.00001996,-0.00000752,0. 00001501,-0.00026997,0.00008246,0.00006036,0.00007428,-0.00000044,0.00 011474,0.00050600,-0.00009453,-0.01618983,0.02234564,-0.01260234,0.139 35416,0.00275393,0.00101684,0.00037775,0.00006948,0.00014345,0.0002110 5,0.00035170,-0.00015990,-0.00046197,-0.00272872,0.00263867,-0.0022497 2,0.10323357,-0.17771709,0.07615663,0.01547175,-0.02040096,0.01326580, -0.00286587,-0.00477486,-0.00259536,-0.00069440,0.00016523,-0.00018689 ,0.00004101,0.00012839,-0.00003388,0.00011346,0.00001975,0.00004110,0. 00001402,-0.00002902,0.00000850,0.00097795,-0.00038451,0.00177301,0.00 004003,0.00007380,-0.00004465,-0.00026380,-0.00071964,0.00009144,-0.00 013149,-0.00003359,0.00000359,0.00005817,-0.00018912,-0.00051284,-0.00 119246,0.00302166,-0.00203511,-0.11249480,0.19497040,0.00028577,0.0005 0453,0.00016409,-0.00012453,0.00048763,-0.00013709,-0.00006551,-0.0003 4705,-0.00341019,-0.01652611,0.02271866,-0.00830464,-0.05853234,0.0758 1241,-0.09085313,0.00532906,-0.00609872,0.00404533,-0.00057734,-0.0015 2380,-0.00085980,-0.00000682,-0.00013368,0.00019133,-0.00002205,-0.000 13399,-0.00014902,-0.00001172,-0.00009121,0.00001208,-0.00001842,0.000 05469,0.00000271,0.00008454,-0.00017802,0.00059367,0.00001973,0.000086 46,0.00001338,-0.00005016,-0.00020760,0.00001432,0.00000312,0.00000678 ,-0.00001992,0.00021995,0.00036422,-0.00008084,0.00546397,-0.00808329, 0.00468808,0.06468291,-0.08262664,0.09722033,0.00048530,0.00035789,0.0 0078449,-0.00054310,-0.00401873,0.00211000,-0.01686747,-0.00777752,-0. 00567816,-0.17164640,0.01101914,-0.05332568,-0.00925617,-0.00432561,-0 .01043901,0.00094544,0.00135096,-0.00276854,-0.00140199,0.00027437,0.0 0098949,-0.00073282,-0.00062464,0.00089795,0.00060542,0.00041422,-0.00 058713,0.00014666,-0.00002469,0.00009237,0.00058592,0.00061028,-0.0000 5284,0.00089235,-0.00025563,-0.00036024,0.00002376,-0.00035619,-0.0002 4456,-0.00001314,-0.00020931,0.00016798,0.00026401,0.00038173,0.000033 52,-0.00045536,-0.00112976,-0.00040175,0.00236921,0.00014485,0.0001000 2,-0.00004675,-0.00051578,-0.00122637,0.28362015,0.00049662,0.00041280 ,0.00069916,-0.00125438,-0.00695067,0.00187360,-0.03442151,-0.00397470 ,-0.01420152,-0.03201026,-0.09272845,-0.00829928,-0.00285923,0.0035635 2,-0.00274865,0.00055399,-0.00066554,-0.00035088,0.00045577,0.00196006 ,0.00039929,0.00237998,-0.00151165,-0.00330892,-0.00066483,-0.00347165 ,-0.00105328,0.00004013,-0.00014914,0.00016026,-0.00037068,-0.00117114 ,-0.00020302,0.00001243,-0.00001594,0.00009154,0.00007329,-0.00002572, -0.00003710,0.00003910,0.00000570,0.00001089,-0.00009849,0.00008951,0. 00009797,-0.00011040,-0.00007390,-0.00024352,0.00038495,0.00069571,-0. 00003073,-0.00096555,-0.00007776,-0.00089916,0.12524807,0.58131956,0.0 0026577,-0.00048328,-0.00018099,0.00130939,0.00163834,-0.00018186,0.00 453708,-0.00239915,0.00394204,-0.04422454,0.01119618,-0.08313653,-0.03 638801,-0.00879441,-0.01748182,-0.00073828,0.00275217,-0.00483115,-0.0 0004533,-0.00000891,-0.00040504,0.00152688,-0.00022407,-0.00042855,-0. 00059579,-0.00168976,-0.00107364,0.00004883,-0.00075508,0.00015860,-0. 00023176,-0.00044866,0.00006550,-0.00000872,0.00007950,0.00041225,0.00 003744,0.00012266,0.00000130,0.00004921,-0.00028332,0.00010272,-0.0001 2531,-0.00002854,-0.00006928,-0.00049424,-0.00159970,-0.00004024,-0.00 186866,0.00023391,0.00573936,-0.00179018,-0.00101362,-0.00454552,0.085 46047,-0.07781951,0.12060979,0.00006060,0.00000215,0.00008939,-0.00032 788,-0.00195216,0.00048031,-0.00611844,0.00114697,-0.00319456,-0.01248 917,-0.04133641,0.00538161,0.00090928,0.00026085,-0.00031547,-0.000134 85,-0.00014323,0.00020206,-0.00021955,0.00010336,0.00004770,-0.0002541 2,0.00026316,0.00038478,0.00041214,0.00030378,-0.00031372,-0.00000602, -0.00008925,-0.00003649,0.00012358,0.00023740,0.00011581,-0.00001823,0 .00001323,-0.00004727,0.00000014,-0.00001647,0.00000895,0.00000612,0.0 0000807,-0.00001069,0.00000637,0.00001352,0.00001260,0.00004668,0.0001 1420,0.00001719,0.00026503,0.00029040,0.00004294,-0.00013892,0.0000324 3,-0.00015352,-0.04808449,-0.06709592,-0.00654647,0.06558322,-0.000006 38,0.00010270,-0.00008380,0.00011386,-0.00068768,0.00036024,-0.0017562 3,0.00203874,-0.00049102,0.00365027,-0.00774500,0.00385490,0.00077696, 0.00053297,-0.00007498,0.00012506,-0.00040544,0.00020508,0.00021361,0. 00034823,-0.00001531,0.00027578,0.00005100,-0.00032937,-0.00009470,-0. 00070015,-0.00001975,0.00000757,0.00012760,-0.00000542,-0.00006621,-0. 00009974,0.00000291,-0.00006961,0.00002135,0.00002192,0.00001503,0.000 02782,0.00000908,-0.00000199,0.00004000,-0.00001680,0.00002225,0.00000 016,0.00000782,0.00002899,0.00017021,0.00001802,-0.00000884,0.00004439 ,-0.00081473,0.00032648,-0.00011539,0.00022848,-0.11162640,-0.48687633 ,0.07608472,0.10688205,0.49046532,0.00011915,0.00033729,0.00027387,-0. 00013621,-0.00037177,0.00037550,-0.00158409,0.00100083,-0.00133763,-0. 00673278,-0.01872048,0.00064022,-0.00089946,0.00007831,0.00078845,0.00 043518,-0.00058982,-0.00034215,0.00018949,0.00026484,0.00019417,0.0001 7720,-0.00031186,-0.00041172,-0.00007985,-0.00042721,0.00011756,0.0000 3272,0.00007097,-0.00001705,-0.00001146,-0.00015102,-0.00000418,0.0000 1702,-0.00002688,-0.00009895,0.00000639,-0.00002631,0.00001343,-0.0000 0133,0.00004477,-0.00002116,0.00002761,0.00001446,0.00001725,-0.000054 76,0.00004793,-0.00004904,0.00060353,-0.00035340,-0.00106157,-0.000131 37,-0.00000665,-0.00001189,0.00466968,0.09721904,-0.02468826,0.0031113 3,-0.07907364,0.02494293,-0.00009604,0.00007941,0.00000565,0.00026195, -0.00370078,-0.00014798,0.00393669,-0.00558379,-0.00159823,-0.14047212 ,0.10725240,0.05728147,0.00155894,0.00327901,0.00008251,-0.00016343,-0 .00020882,0.00083477,-0.00032989,-0.00168807,0.00019146,-0.00017646,-0 .00013840,0.00011434,0.00015781,-0.00020581,-0.00030130,-0.00000718,-0 .00002974,-0.00001273,0.00006173,0.00011045,0.00002940,0.00028394,-0.0 0030580,-0.00051918,0.00003613,-0.00023472,-0.00004285,-0.00001730,0.0 0001961,0.00001385,0.00007377,0.00010641,0.00001562,0.00005242,0.00030 477,-0.00007359,0.00027947,-0.00037068,-0.00029086,0.00100774,-0.00066 706,-0.00011800,-0.04169164,0.01428495,-0.00179952,0.00080328,0.001360 02,-0.00037650,0.17415929,0.00013529,0.00004969,-0.00030552,0.00282017 ,-0.00072790,-0.00019430,0.01514930,-0.02168573,-0.01176608,0.10862817 ,-0.16869620,-0.05882289,-0.00058504,0.00272505,0.00271442,0.00009435, -0.00043858,0.00077222,-0.00262639,-0.00454336,0.00259762,-0.00043878, 0.00033689,0.00015340,-0.00000557,0.00005235,0.00001579,0.00002084,-0. 00002960,0.00000474,0.00011631,-0.00003424,-0.00008189,0.00088966,-0.0 0034825,-0.00173996,-0.00021290,-0.00072482,-0.00002779,0.00003980,0.0 0002107,0.00008108,-0.00013880,-0.00005325,-0.00000286,-0.00010323,0.0 0013915,-0.00010757,-0.00066299,0.00002547,0.00039734,-0.00049468,0.00 087200,-0.00082407,-0.00778859,0.00962729,0.00185088,0.00030229,0.0019 3047,0.00071752,-0.11279123,0.17939488,0.00027006,-0.00030514,0.000030 07,-0.00048553,-0.00077390,0.00054241,-0.00556906,0.00742452,0.0039033 4,0.05727812,-0.06050647,-0.08030722,0.01860981,-0.01913114,-0.0107033 6,0.00100517,-0.00019671,-0.00289287,0.00055601,0.00155214,-0.00096295 ,-0.00004203,0.00009401,0.00009484,-0.00015177,0.00000850,-0.00020546, 0.00000206,-0.00011636,0.00005521,-0.00000989,0.00011753,0.00004713,-0 .00006002,0.00004574,0.00051062,-0.00000909,0.00017566,0.00009749,-0.0 0002077,-0.00008734,0.00002734,-0.00002250,-0.00002193,-0.00000967,-0. 00054949,-0.00097169,-0.00012346,0.00048147,-0.00092263,-0.00384042,-0 .00032114,0.00033255,0.00153840,-0.01839637,0.00920169,0.00518658,0.00 113312,0.00079523,0.00052384,-0.05262315,0.06373040,0.08552955,-0.0054 1052,0.00062162,-0.00165338,-0.00679767,0.00752916,-0.03289152,-0.0820 9298,0.00602565,-0.01865953,0.00253960,-0.00171471,0.01077613,-0.00041 129,-0.00174302,0.00132283,-0.00222044,0.00096159,0.00268344,0.0036264 2,-0.00548393,0.01075375,0.00062299,-0.00049075,0.00039235,-0.00009216 ,-0.00010014,0.00018616,-0.00013771,0.00048715,0.00002127,-0.00019206, 0.00004337,-0.00021877,-0.00052593,0.00002662,-0.00011638,0.00007723,- 0.00002646,0.00025346,0.00039753,-0.00023912,0.00007458,0.00008546,0.0 0016229,-0.00004787,0.00080681,-0.00048221,0.00077301,-0.00002153,-0.0 0005097,0.00055078,-0.00012187,-0.00017861,0.00052508,-0.00016199,0.00 047632,0.00021620,0.00003298,0.00022651,-0.00011537,-0.00010911,0.0000 0233,-0.00037364,0.56770955,-0.00000628,0.00009185,-0.00102534,0.00100 533,-0.00055616,0.00050608,0.00686682,-0.08751821,0.02596857,0.0047549 1,-0.00923555,0.03036709,-0.00186431,-0.00406180,0.00095120,0.00085043 ,-0.00307061,-0.00376162,-0.00587843,0.00807603,-0.01545645,-0.0005116 9,-0.00023492,0.00009946,0.00017499,-0.00000457,0.00002883,0.00005695, 0.00023725,-0.00007983,0.00007441,0.00004390,-0.00017032,-0.00004459,0 .00083456,-0.00042916,-0.00007032,-0.00027171,0.00022024,0.00037447,-0 .00038594,-0.00005966,-0.00025250,-0.00007628,-0.00017511,-0.00046905, 0.00116612,-0.00117565,0.00002575,-0.00009629,0.00101522,-0.00009697,0 .00008071,0.00096628,0.00042910,0.00023479,0.00083025,0.00060809,0.000 33881,0.00054586,0.00019673,0.00016698,-0.00016516,0.00845599,0.554356 68,0.00039605,0.00024623,0.00075690,-0.00595894,0.00164653,-0.00927593 ,-0.02102637,0.02590125,-0.17609677,0.00290549,0.00833618,-0.00890114, -0.00027006,-0.00069877,0.00060860,0.00082071,-0.00129248,-0.00293102, -0.00267135,0.00298301,-0.02091573,-0.00025434,0.00010438,0.00069365,0 .00014227,-0.00000005,-0.00001935,0.00006908,0.00021057,-0.00006555,-0 .00050652,0.00011373,0.00012544,0.00014753,0.00014454,0.00043360,0.000 10596,0.00054335,0.00003632,-0.00029927,0.00006034,-0.00011786,-0.0000 1233,-0.00011874,0.00001955,-0.00045132,0.00062367,-0.00044491,-0.0001 0423,-0.00003514,0.00012954,0.00004488,0.00005627,0.00009032,-0.001264 17,-0.00025762,-0.00106698,-0.00063315,-0.00025789,0.00012053,-0.00024 911,-0.00088506,0.00085352,-0.01184602,0.02111307,0.46959357,-0.000425 66,0.00014659,0.00023489,0.00137303,0.00000669,-0.00132548,-0.00478649 ,0.00080940,-0.00240093,-0.00117284,-0.00099357,-0.00063604,0.00006296 ,0.00014783,0.00004404,-0.00006894,-0.00007759,0.00003302,-0.00021214, 0.00049289,0.00016841,-0.00006547,0.00028279,0.00006925,0.00000254,-0. 00000760,0.00001067,0.00011094,-0.00014645,0.00042855,0.00018102,-0.00 009988,0.00011506,-0.00000997,0.00001205,-0.00010568,0.00002737,-0.000 01997,-0.00004269,-0.00006217,-0.00008138,-0.00000940,0.00007306,0.000 03877,0.00006528,0.00006728,0.00002510,-0.00007812,0.00006159,0.000013 95,-0.00005809,0.00000407,-0.00001396,-0.00002294,0.00034540,-0.001265 08,0.00142732,0.00018165,-0.00006091,0.00030021,0.00005252,-0.00003189 ,-0.00000166,-0.30186035,-0.00443143,-0.04952797,0.32877307,0.00054703 ,0.00038014,0.00005181,-0.00056117,-0.00017936,0.00200161,0.00882789,- 0.00113034,0.00066824,0.00143802,0.00049905,0.00025326,-0.00017333,0.0 0011680,-0.00011328,0.00012028,0.00008343,-0.00016905,-0.00046042,0.00 022022,-0.00011832,-0.00011961,0.00040914,-0.00022704,-0.00006388,-0.0 0000723,0.00015732,0.00030411,-0.00018515,-0.00015983,-0.00002918,-0.0 0012511,0.00011515,-0.00004354,-0.00006494,-0.00011801,0.00003757,0.00 000759,-0.00003227,-0.00011341,-0.00006325,-0.00000008,0.00008963,0.00 000022,0.00011803,-0.00002618,-0.00003239,-0.00000246,-0.00002747,0.00 001055,0.00002953,-0.00000041,-0.00001772,-0.00008722,-0.00066690,-0.0 0087263,-0.00001182,-0.00012205,0.00009924,-0.00017806,-0.00016057,0.0 0004816,-0.00004232,-0.00643290,-0.04688793,-0.00091563,0.00572100,0.0 4660815,-0.00154806,0.00017163,-0.00035057,0.00085971,0.00172185,-0.00 547844,-0.03269522,-0.00074036,-0.00504908,-0.00105980,-0.00071874,0.0 0052978,0.00005068,-0.00005064,0.00016221,-0.00034718,0.00009509,0.000 39949,-0.00052718,-0.00021437,0.00127689,0.00003250,0.00006330,-0.0003 4519,0.00011944,0.00008460,-0.00023091,0.00045560,-0.00052167,-0.00020 680,0.00015198,-0.00003249,0.00026851,0.00006329,-0.00002433,-0.000118 44,-0.00000128,-0.00006659,-0.00000828,-0.00002272,-0.00010140,0.00001 541,0.00009462,0.00011860,0.00003449,0.00012387,-0.00001923,0.00000329 ,0.00007600,0.00004956,-0.00002901,0.00000459,-0.00003615,0.00004642,0 .00076268,0.00044902,-0.00012825,0.00025788,-0.00022210,0.00026521,0.0 0011479,-0.00003455,0.00003804,-0.04761068,-0.00078310,-0.05636965,0.0 5448751,0.00026113,0.06223375,0.00006833,-0.00014628,0.00018987,0.0006 6364,-0.00061269,-0.00013922,0.00199798,-0.00526286,-0.00364885,0.0005 8922,0.00049923,0.00066206,-0.00003211,-0.00006993,0.00004302,0.000212 30,-0.00005785,-0.00035108,-0.00008598,0.00023864,-0.00131230,0.000028 88,0.00022059,-0.00019165,0.00001026,0.00002198,-0.00002853,0.00020337 ,-0.00028427,0.00003685,0.00011024,-0.00007047,0.00012472,0.00008104,0 .00012803,0.00001729,-0.00000283,0.00006224,-0.00003677,-0.00010967,0. 00002436,0.00001391,0.00003021,-0.00000808,0.00004234,-0.00000920,0.00 009007,-0.00013334,-0.00001469,-0.00000432,-0.00000127,0.00001063,-0.0 0000617,0.00000457,-0.00014538,-0.00031627,-0.00073722,0.00002333,-0.0 0008831,0.00010777,0.00000725,-0.00012804,0.00015211,-0.09797582,0.074 09349,0.07128338,-0.01377240,0.02145787,0.02018061,0.10272698,-0.00017 085,0.00004373,-0.00022162,-0.00007386,0.00043616,0.00005536,-0.005012 76,0.00597145,0.00531715,-0.00077038,0.00080011,-0.00000586,0.00002760 ,0.00014536,-0.00014224,-0.00004998,0.00023998,0.00050298,0.00026185,- 0.00029338,0.00179449,0.00014282,-0.00006297,0.00003945,0.00000271,0.0 0003281,-0.00003608,-0.00012353,0.00000952,-0.00002897,0.00000252,0.00 001407,-0.00001674,0.00025010,-0.00012548,0.00014955,-0.00002968,0.000 14284,-0.00014032,-0.00016801,0.00036295,-0.00005188,-0.00001166,0.000 00757,0.00001959,0.00003375,-0.00008862,0.00019404,0.00001004,0.000010 84,-0.00005415,-0.00001260,0.00001249,-0.00001805,0.00015989,0.0000757 0,0.00020636,-0.00000898,-0.00002970,-0.00008278,0.00019305,0.00012891 ,-0.00022498,0.07420104,-0.15176072,-0.10173162,-0.00037424,0.00007101 ,0.00134206,-0.08232095,0.16289815,0.00035096,0.00026629,-0.00012448,0 .00085834,-0.00048081,0.00150340,0.01501659,-0.02199136,-0.02201419,0. 00020992,-0.00111553,0.00080598,-0.00048387,-0.00022390,-0.00004843,0. 00082408,-0.00122306,-0.00140275,-0.00268563,0.00400838,-0.00304015,-0 .00055300,0.00015106,-0.00002011,0.00009923,-0.00001085,-0.00002166,0. 00009639,-0.00007651,0.00014239,0.00018736,-0.00008755,0.00000147,0.00 010343,0.00059641,-0.00001532,-0.00000308,-0.00020887,0.00001775,0.000 04096,-0.00011974,0.00015147,-0.00008895,-0.00008546,-0.00000503,-0.00 035542,0.00048338,-0.00053185,0.00001452,0.00002552,0.00014122,0.00000 543,0.00010146,-0.00000786,0.00003575,0.00037139,0.00048136,0.00013184 ,0.00005651,-0.00008771,-0.00015764,0.00081403,-0.00011588,0.07120398, -0.10146642,-0.14385902,-0.00204110,0.00450413,0.00383479,-0.07798544, 0.11164208,0.16033173,-0.00001819,-0.00001535,0.00008684,0.00087439,0. 00121304,0.00001219,0.00069010,0.00658332,-0.00071355,-0.00080606,-0.0 0006891,-0.00208028,0.00031389,0.00041739,0.00000572,0.00007964,0.0000 2646,0.00023902,0.00014516,-0.00068466,0.00004204,0.00001933,-0.000050 46,0.00016581,0.00005590,0.00005660,-0.00014981,-0.00014734,-0.0000431 4,-0.00001875,0.00000099,0.00006168,0.00002999,0.00040928,-0.00035915, 0.00020972,-0.00011507,0.00011904,-0.00015638,-0.00008320,0.00035899,- 0.00008104,-0.00008401,-0.00002929,-0.00009802,-0.00003105,-0.00001540 ,0.00004711,0.00001017,-0.00002021,-0.00012267,0.00000635,0.00002711,- 0.00002036,0.00035308,-0.00050776,0.00067065,0.00010517,-0.00007173,0. 00022826,0.00003767,-0.00019762,0.00014655,-0.07966331,-0.08312319,0.0 1666916,-0.00917352,-0.02958739,0.00608317,0.00513822,0.01399536,-0.00 379139,0.08190153,0.00002141,0.00036375,0.00003127,-0.00052580,0.00012 858,-0.00053135,-0.00255025,-0.00852058,0.00242770,0.00045414,0.001672 63,0.00122601,-0.00032371,-0.00045482,0.00007768,-0.00014086,-0.000118 98,-0.00003895,0.00029194,-0.00036024,-0.00029868,0.00005690,0.0000399 7,0.00007407,0.00006151,-0.00000197,-0.00005494,-0.00006162,-0.0000129 0,-0.00000382,-0.00002772,0.00002729,0.00005709,0.00018785,-0.00026223 ,-0.00035370,0.00002897,0.00024015,-0.00016949,-0.00017897,0.00014469, -0.00064018,0.00007966,0.00000400,0.00011164,0.00006204,0.00002713,0.0 0008787,0.00002462,-0.00002662,0.00020987,-0.00002572,-0.00001478,0.00 018056,0.00008723,0.00006857,0.00029549,0.00006614,0.00007742,-0.00004 378,0.00006312,0.00009951,-0.00016761,-0.08299842,-0.26190290,0.043997 66,-0.00019268,0.00070569,-0.00079814,-0.00746264,-0.01895095,0.003678 49,0.09220816,0.28654700,0.00014041,-0.00028083,0.00021328,0.00128003, 0.00019877,0.00113696,0.01122438,0.03143617,-0.00687784,-0.00230694,-0 .00072182,-0.00560216,0.00054296,0.00129652,-0.00030884,0.00006499,0.0 0033244,0.00032400,0.00043653,0.00026098,0.00101197,-0.00001212,-0.000 10115,-0.00010210,-0.00012799,-0.00001003,0.00004922,0.00012100,-0.000 02806,0.00000496,0.00005918,-0.00002260,-0.00000414,-0.00014287,-0.000 01124,-0.00036121,-0.00000417,-0.00014214,0.00028422,0.00029670,-0.000 65681,-0.00019029,-0.00010784,-0.00005511,-0.00012557,-0.00002379,-0.0 0014506,-0.00002550,0.00001791,0.00005988,-0.00036954,0.00005861,-0.00 002366,-0.00039667,-0.00005230,-0.00051557,0.00076996,-0.00000404,-0.0 0005511,-0.00000126,-0.00002888,0.00033145,-0.00003492,0.01623182,0.04 303233,-0.05493511,-0.00103062,-0.00593391,0.00005533,-0.00841719,-0.0 1816810,0.00389178,-0.01740759,-0.04944439,0.06127121,0.00056890,-0.00 290134,-0.00189405,-0.09706847,0.09309382,0.04255194,-0.01441507,0.023 79454,0.01232773,-0.00074528,0.00325103,0.00059611,0.00013016,-0.00005 901,0.00021338,-0.00040435,0.00024966,-0.00026128,-0.00594647,-0.00087 014,-0.00213656,0.00006331,0.00102600,0.00185208,-0.00002010,-0.000014 22,0.00002371,0.00003596,0.00002306,-0.00007244,-0.00077917,0.00010669 ,0.00005747,-0.00026242,-0.00084559,-0.00038790,0.00018349,0.00009468, 0.00004192,0.00001311,0.00003469,0.00001013,0.00031777,0.00011111,-0.0 0000868,-0.00002769,-0.00015088,0.00013728,0.00003959,-0.00002639,-0.0 0009275,-0.00003187,-0.00012912,0.00008811,0.00130935,-0.00016218,-0.0 0019587,-0.00009961,-0.00003080,0.00011059,0.00018808,-0.00163585,-0.0 0028011,0.00017852,-0.00006646,0.00100231,0.00002032,-0.00028062,-0.00 031993,0.00023623,-0.00015980,-0.00071337,-0.00001471,-0.00005998,-0.0 0002698,0.10819275,-0.00181592,0.00127609,0.00190269,0.09516297,-0.218 85057,-0.07712661,-0.00031990,-0.00054000,-0.00063583,-0.00235159,-0.0 0013027,0.00030378,-0.00010079,-0.00004231,0.00025157,-0.00025542,-0.0 0009796,0.00071995,-0.00030526,0.00001399,0.00087214,-0.00006243,0.000 06831,-0.00017385,0.00005937,0.00000896,-0.00002182,0.00001092,-0.0000 2765,0.00001440,0.00007616,0.00002006,0.00005224,-0.00033109,-0.000051 16,-0.00035321,0.00024829,-0.00000747,-0.00001584,0.00011061,-0.000033 26,0.00002786,0.00040114,0.00030702,0.00011853,-0.00004049,-0.00006674 ,0.00005004,0.00002383,0.00001932,-0.00000072,-0.00007732,0.00005050,- 0.00001595,-0.00033513,0.00041476,0.00030306,0.00006683,0.00003425,-0. 00000798,-0.00072265,0.00079076,-0.00002919,0.00031555,-0.00020102,-0. 00001295,0.00001785,0.00013367,0.00024181,0.00013900,0.00012192,0.0004 3086,-0.00001826,0.00010394,-0.00014994,-0.10187555,0.23670856,0.01226 559,-0.02436581,-0.01066047,0.04258653,-0.07562838,-0.08068270,-0.0032 0503,0.00753425,0.00259705,0.00054443,-0.00037612,0.00025537,0.0002553 7,-0.00027086,0.00003373,-0.00020109,-0.00096043,-0.00313830,-0.001304 42,0.00026400,-0.00100174,0.00002145,0.00001385,0.00042892,0.00000642, -0.00001549,-0.00001764,0.00007941,-0.00000785,0.00002510,-0.00013751, 0.00002638,0.00009912,-0.00012021,0.00010316,0.00018345,-0.00010524,0. 00005645,0.00001686,0.00004039,-0.00003864,0.00003286,-0.00013777,0.00 005064,-0.00016790,0.00110573,0.00020417,-0.00010379,-0.00000330,0.000 16105,0.00007423,0.00002476,0.00010811,-0.00013023,-0.00034145,0.00034 090,0.00006491,0.00012069,0.00003161,-0.00002257,-0.00000613,0.0004386 1,0.00033548,0.00023349,0.00033839,0.00071651,0.00009006,-0.00024325,- 0.00008405,0.00003143,-0.00022171,-0.00013996,-0.00008862,-0.00005064, 0.00006207,-0.04622947,0.08284331,0.08793314,0.00115577,0.00275116,-0. 00212581,-0.09973828,-0.09339170,0.04637643,-0.01505949,-0.02723365,0. 01081421,-0.00430116,0.00336334,-0.00185857,0.00043896,0.00023615,-0.0 0046264,-0.00035578,0.00048889,0.00027930,0.00069393,-0.00108326,-0.00 025053,-0.00000688,0.00027399,-0.00005253,0.00017304,0.00001425,-0.000 04295,-0.00006768,0.00002973,-0.00003090,-0.00004406,0.00010049,0.0000 3434,-0.00048805,0.00011795,-0.00006950,0.00038997,0.00007613,-0.00009 726,-0.00006607,0.00011120,-0.00000120,0.00029585,0.00094737,0.0008318 9,-0.00012350,-0.00002854,0.00015569,0.00003142,0.00006524,-0.00002047 ,0.00004038,-0.00001312,0.00021638,-0.00108318,-0.00237785,0.00043650, -0.00065328,-0.00017018,-0.00015082,0.00003495,-0.00017808,-0.00042504 ,0.00184711,-0.00087396,0.00143015,0.00028121,0.00028099,0.00026145,-0 .00000980,0.00000580,-0.00020479,-0.00003927,0.00078890,-0.00073252,0. 00748851,0.01202492,-0.00603137,0.10795330,0.00251210,0.00187519,-0.00 136593,-0.09531564,-0.21710851,0.08086459,0.00018530,-0.00025500,-0.00 041442,-0.00015101,-0.00045138,-0.00079230,0.00023827,-0.00004996,-0.0 0009077,0.00040982,0.00012196,-0.00059490,-0.00036168,-0.00002355,-0.0 0023545,-0.00004307,-0.00005534,0.00008930,0.00001143,0.00001977,0.000 00290,-0.00003696,0.00002880,-0.00001799,-0.00005180,0.00001997,0.0000 1948,0.00046872,-0.00109823,-0.00113732,0.00030011,0.00004693,0.000068 95,-0.00000920,0.00000276,0.00002981,0.00133618,-0.00078292,-0.0008832 9,0.00010101,0.00003746,-0.00007582,-0.00005292,0.00001957,0.00006414, 0.00001099,0.00005655,-0.00003707,-0.00066348,0.00004448,0.00020676,0. 00001705,0.00016931,-0.00000441,-0.00037454,0.00076617,0.00013302,0.00 049133,0.00062531,0.00013203,0.00010841,0.00019975,-0.00018537,-0.0001 3667,-0.00023107,-0.00008210,-0.00025097,0.00036084,-0.00042149,-0.011 87973,-0.02215664,0.00973984,0.10316764,0.23591682,0.01302864,0.023961 73,-0.01352124,0.04633280,0.08020832,-0.08209324,-0.00420232,-0.007766 34,0.00245037,-0.00171911,-0.00005012,-0.00053803,-0.00033968,-0.00031 552,0.00025682,-0.00110080,-0.00008465,-0.00371129,0.00031138,0.000625 53,0.00000709,-0.00006954,-0.00031340,0.00006371,-0.00006213,-0.000020 29,-0.00002475,0.00008820,-0.00001551,0.00004305,0.00002771,0.00005272 ,-0.00002625,0.00098567,0.00025831,0.00041256,-0.00040001,0.00002494,0 .00002363,-0.00012647,-0.00004926,0.00000218,0.00004233,-0.00090653,-0 .00049395,0.00112143,-0.00002200,-0.00019860,0.00007936,0.00000486,0.0 0003524,-0.00003992,-0.00009515,0.00007607,-0.00079611,-0.00061314,0.0 0022833,-0.00019886,-0.00013037,-0.00004110,-0.00031877,0.00020582,-0. 00001445,-0.00021045,-0.00093648,0.00070399,0.00015072,-0.00006335,0.0 0003858,0.00001398,-0.00012305,-0.00004505,-0.00000607,0.00017246,0.00 017441,-0.00564559,-0.00911290,0.00491094,-0.04766114,-0.08508207,0.09 292933,-0.10384001,-0.09650254,-0.04230977,0.00088364,0.00246338,0.001 75338,-0.00026449,0.00037155,-0.00045852,0.00019740,0.00033337,0.00090 889,-0.00636354,0.00128385,0.00164598,-0.01260245,-0.02702619,-0.01080 294,0.00066619,-0.00108362,0.00028253,0.00010998,0.00022138,0.00013089 ,0.00017739,-0.00001284,0.00003424,-0.00002088,0.00009401,-0.00006806, -0.00006795,0.00000507,0.00004089,-0.00046829,0.00008179,0.00009624,-0 .00015736,0.00014857,0.00002410,0.00041040,0.00010011,0.00009595,0.000 27861,0.00092144,-0.00088687,0.00155438,0.00026492,0.00046694,-0.00073 428,-0.00194025,-0.00064529,0.00019546,0.00011834,0.00026242,-0.000006 25,0.00015502,-0.00040013,0.00002399,0.00006640,0.00018170,0.00005369, -0.00003512,-0.00017919,-0.00013492,-0.00005628,0.00009352,-0.00001263 ,-0.00000336,-0.00005506,0.00001278,0.00000341,-0.00001867,0.00005122, 0.00005559,-0.00006731,-0.00007247,0.00018771,0.00077043,0.00127094,0. 00031840,-0.00026344,0.11109712,-0.09883578,-0.22299849,-0.07297729,0. 00205745,0.00077141,0.00064297,0.00056870,0.00015679,0.00049990,0.0004 2657,-0.00001467,0.00046954,-0.00085338,0.00017753,0.00093578,0.000754 74,0.00093518,0.00111489,-0.00039969,-0.00002556,0.00022541,-0.0000086 7,0.00003006,-0.00011175,0.00002737,-0.00001469,0.00000733,-0.00006509 ,0.00003804,-0.00004562,-0.00001219,0.00000724,0.00001886,0.00038763,- 0.00101194,0.00117726,-0.00003497,-0.00000703,-0.00005372,0.00032580,0 .00006894,-0.00006208,0.00136115,-0.00074925,0.00081321,-0.00058977,0. 00054991,0.00034036,-0.00023882,0.00005132,-0.00036089,-0.00000225,0.0 0058503,-0.00019271,-0.00022210,-0.00001667,-0.00023379,0.00004834,0.0 0005133,0.00003699,-0.00001503,0.00006518,0.00004775,-0.00001177,0.000 00429,0.00002659,0.00000488,-0.00000943,-0.00000007,0.00000901,-0.0000 0266,0.00001712,-0.00001567,0.00001984,-0.00002978,-0.00041647,0.00056 579,-0.00034143,0.00034498,0.00131158,0.00013308,0.10735678,0.24166536 ,-0.04202576,-0.07190335,-0.07465571,-0.01374081,-0.02444927,-0.012418 71,0.00144695,-0.00045535,-0.00364243,0.00054331,0.00046925,-0.0002091 8,0.00251991,0.00022672,0.00000031,0.00423692,0.00932977,0.00275885,-0 .00022952,-0.00055995,-0.00006664,0.00002909,0.00032940,0.00006233,0.0 0004904,0.00000375,-0.00004701,-0.00004053,-0.00005691,-0.00001285,-0. 00007956,0.00000695,0.00003481,-0.00091615,-0.00020356,0.00048625,0.00 010497,0.00003229,-0.00003036,0.00038898,-0.00002070,-0.00000778,-0.00 010521,0.00084167,-0.00053735,-0.00066145,0.00030421,0.00038487,0.0005 3230,0.00051391,0.00039836,0.00007552,-0.00037510,-0.00002739,-0.00020 497,-0.00007602,0.00033695,-0.00000554,-0.00005545,-0.00006671,-0.0000 1004,0.00011575,0.00006721,-0.00115211,-0.00021165,0.00013211,-0.00013 942,0.00023005,-0.00036829,0.00004157,0.00000568,0.00014196,0.00003548 ,0.00006496,-0.00003439,-0.00101000,-0.00022153,-0.00366551,0.00023092 ,-0.00006887,0.00207505,0.04390174,0.07641600,0.08432014,-0.09762074,0 .09148387,-0.04594308,0.00020024,-0.00239441,0.00184972,-0.00037804,0. 00027054,0.00020291,-0.00012523,0.00010222,-0.00052475,0.00132430,0.00 266363,-0.00051964,-0.01509615,0.02359910,-0.01347574,-0.00598808,-0.0 0078617,0.00254573,-0.00009735,0.00110777,-0.00187549,-0.00002678,-0.0 0003375,0.00001756,-0.00079893,0.00008211,-0.00008376,0.00009305,-0.00 000094,0.00004083,-0.00025131,-0.00081292,0.00044647,0.00000132,0.0000 2596,-0.00002198,0.00017999,0.00010425,-0.00004836,0.00032055,0.000109 42,-0.00003244,-0.00006634,0.00008524,0.00047545,0.00054241,0.00000470 ,0.00032255,0.00008017,-0.00140759,0.00029056,0.00019010,-0.00012025,0 .00020431,-0.00003900,-0.00003854,-0.00004382,0.00001587,-0.00014366,- 0.00011402,0.00000545,-0.00022202,-0.00003534,0.00000455,0.00004802,0. 00000671,0.00000700,-0.00000266,-0.00009644,-0.00001635,0.00001020,0.0 0001864,0.00092163,-0.00023335,-0.00026458,-0.00005887,-0.00034912,0.0 0097818,0.00776235,-0.01195176,0.00618439,0.10891416,0.09434563,-0.215 90158,0.08111343,-0.00233278,0.00205658,-0.00234674,-0.00029747,0.0000 5050,-0.00075864,-0.00008309,-0.00012997,-0.00006335,-0.00194193,0.000 92212,-0.00023839,-0.00061527,-0.00067965,0.00001893,-0.00049551,-0.00 005541,-0.00100536,-0.00009869,0.00012034,0.00010205,0.00010527,0.0000 3141,-0.00001223,0.00004240,0.00009049,-0.00004903,-0.00001897,-0.0000 2888,-0.00000765,-0.00029884,-0.00005715,0.00040987,0.00006579,0.00000 093,-0.00003709,0.00026376,0.00000509,0.00000636,0.00041281,0.00029224 ,-0.00017203,0.00053033,-0.00014338,-0.00008284,-0.00018023,0.00023556 ,-0.00024705,-0.00012538,0.00079886,0.00008752,0.00006274,0.00006944,- 0.00000666,-0.00001583,-0.00001190,-0.00000275,-0.00005226,0.00004195, 0.00000384,-0.00007351,0.00000731,-0.00003347,-0.00003157,-0.00001734, -0.00004935,-0.00000869,0.00001996,0.00002502,-0.00000798,-0.00000406, -0.00003175,-0.00022115,0.00156714,0.00026589,0.00016122,0.00058940,0. 00005235,0.01210909,-0.02220444,0.00976735,-0.10119990,0.23233443,-0.0 4576449,0.07930391,-0.08508417,-0.01233692,0.02409595,-0.01130133,0.00 060044,0.00070068,-0.00299363,-0.00027831,0.00066109,-0.00023914,-0.00 054914,-0.00008318,0.00039459,0.00382433,-0.00782130,0.00402027,0.0015 2566,-0.00001780,-0.00087347,0.00014648,-0.00013316,0.00058156,-0.0000 1575,-0.00000447,-0.00002188,0.00020643,-0.00004457,0.00000909,-0.0000 8299,0.00002372,0.00001869,0.00012308,-0.00002769,0.00018268,-0.000065 29,0.00004488,0.00001481,0.00008581,-0.00004146,0.00001647,0.00011369, -0.00008772,-0.00017258,-0.00036425,-0.00006791,-0.00009998,0.00007366 ,-0.00033860,-0.00000861,-0.00015646,-0.00022985,0.00023767,0.00003523 ,-0.00025681,0.00015846,-0.00007844,-0.00003077,-0.00001003,-0.0000093 8,-0.00014854,-0.00017040,-0.00130261,-0.00008694,-0.00001513,-0.00020 484,0.00002564,-0.00043524,0.00003738,-0.00000063,0.00003415,0.0000628 3,-0.00009716,0.00012016,0.00026223,-0.00025391,0.00204513,-0.00084924 ,0.00013875,-0.00372339,0.00546541,-0.00851392,0.00459111,0.04949544,- 0.08670824,0.09272411\\-0.00003444,-0.00002410,0.00001556,0.00001061,0 .00000307,0.00000561,-0.00001193,-0.00000080,-0.00002289,0.00000921,0. 00001250,-0.00000053,0.00000429,0.00000292,0.00000739,0.00001481,0.000 00927,-0.00001724,-0.00000047,-0.00001453,0.00001010,0.00000376,0.0000 1224,-0.00000150,0.00000176,0.00000749,0.00000027,-0.00000156,-0.00000 139,0.00000013,0.00000227,0.00000250,0.00000234,-0.00000565,0.00001264 ,-0.00000441,0.00000199,-0.00000049,-0.00000119,-0.00000071,-0.0000036 3,-0.00000028,-0.00000731,0.00000091,-0.00000350,-0.00000137,0.0000004 5,0.00000888,0.00000877,0.00000172,0.00000432,0.00000303,0.00000017,0. 00000541,0.00000072,-0.00001099,-0.00000115,0.00000125,0.00001163,0.00 000092,-0.00000274,-0.00000282,0.00000011,0.00000286,-0.00000474,0.000 01376,-0.00000041,-0.00000193,0.00000025,0.00000277,0.00000442,-0.0000 0595,-0.00000269,-0.00000104,-0.00000549,-0.00000213,-0.00000580,-0.00 000370,0.00000300,-0.00001046,-0.00000741,-0.00000745,-0.00000080,0.00 000306,0.00000776,0.00000158,-0.00000286\\\@ The archive entry for this job was punched. KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 2 hours 35 minutes 0.8 seconds. Elapsed time: 0 days 0 hours 9 minutes 44.6 seconds. File lengths (MBytes): RWF= 376 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Wed May 21 13:18:28 2025.