Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262137/Gau-2131.inp" -scrdir="/scratch/webmo-1704971/262137/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2132. 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 borneol --------------- 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 H 4 B18 5 A17 6 D16 0 O 4 B19 5 A18 6 D17 0 H 20 B20 4 A19 5 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 1.54088 B2 1.54855 B3 1.55079 B4 1.54216 B5 1.5448 B6 1.55202 B7 1.54325 B8 1.11005 B9 1.1135 B10 1.11368 B11 1.54315 B12 1.11376 B13 1.11349 B14 1.11004 B15 1.11624 B16 1.11502 B17 1.11488 B18 1.11661 B19 1.40756 B20 0.94215 B21 1.52833 B22 1.11309 B23 1.11347 B24 1.11313 B25 1.11412 B26 1.11452 B27 1.11524 B28 1.11526 A1 102.80431 A2 107.78497 A3 103.01377 A4 102.39754 A5 102.57825 A6 115.76589 A7 115.43247 A8 110.8588 A9 110.37386 A10 115.80176 A11 110.3731 A12 110.857 A13 115.41054 A14 113.31484 A15 111.12545 A16 112.30338 A17 111.79856 A18 111.63158 A19 107.40892 A20 113.20066 A21 111.34185 A22 110.47471 A23 111.31247 A24 112.59156 A25 111.39927 A26 111.78983 A27 112.42026 D1 70.86844 D2 -70.7878 D3 1.01822 D4 37.35724 D5 61.62545 D6 -49.12332 D7 71.54694 D8 -169.34933 D9 -173.54452 D10 169.85195 D11 -71.05527 D12 49.64463 D13 160.76663 D14 -167.12117 D15 -47.79622 D16 118.87733 D17 -122.06913 D18 -75.28866 D19 163.28339 D20 -58.10659 D21 61.75073 D22 -178.49941 D23 123.02292 D24 -118.27038 D25 120.23334 D26 -119.68867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5409 estimate D2E/DX2 ! ! R2 R(1,6) 1.5448 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) 1.5486 estimate D2E/DX2 ! ! R6 R(2,26) 1.1141 estimate D2E/DX2 ! ! R7 R(2,27) 1.1145 estimate D2E/DX2 ! ! R8 R(3,4) 1.5508 estimate D2E/DX2 ! ! R9 R(3,7) 1.552 estimate D2E/DX2 ! ! R10 R(3,22) 1.5283 estimate D2E/DX2 ! ! R11 R(4,5) 1.5422 estimate D2E/DX2 ! ! R12 R(4,19) 1.1166 estimate D2E/DX2 ! ! R13 R(4,20) 1.4076 estimate D2E/DX2 ! ! R14 R(5,6) 1.5451 estimate D2E/DX2 ! ! R15 R(5,17) 1.115 estimate D2E/DX2 ! ! R16 R(5,18) 1.1149 estimate D2E/DX2 ! ! R17 R(6,7) 1.5475 estimate D2E/DX2 ! ! R18 R(6,16) 1.1162 estimate D2E/DX2 ! ! R19 R(7,8) 1.5432 estimate D2E/DX2 ! ! R20 R(7,12) 1.5432 estimate D2E/DX2 ! ! R21 R(8,9) 1.11 estimate D2E/DX2 ! ! R22 R(8,10) 1.1135 estimate D2E/DX2 ! ! R23 R(8,11) 1.1137 estimate D2E/DX2 ! ! R24 R(12,13) 1.1138 estimate D2E/DX2 ! ! R25 R(12,14) 1.1135 estimate D2E/DX2 ! ! R26 R(12,15) 1.11 estimate D2E/DX2 ! ! R27 R(20,21) 0.9421 estimate D2E/DX2 ! ! R28 R(22,23) 1.1131 estimate D2E/DX2 ! ! R29 R(22,24) 1.1135 estimate D2E/DX2 ! ! R30 R(22,25) 1.1131 estimate D2E/DX2 ! ! A1 A(2,1,6) 102.3975 estimate D2E/DX2 ! ! A2 A(2,1,28) 111.7898 estimate D2E/DX2 ! ! A3 A(2,1,29) 112.4203 estimate D2E/DX2 ! ! A4 A(6,1,28) 111.2817 estimate D2E/DX2 ! ! A5 A(6,1,29) 112.2814 estimate D2E/DX2 ! ! A6 A(28,1,29) 106.7752 estimate D2E/DX2 ! ! A7 A(1,2,3) 102.8043 estimate D2E/DX2 ! ! A8 A(1,2,26) 112.5916 estimate D2E/DX2 ! ! A9 A(1,2,27) 111.3993 estimate D2E/DX2 ! ! A10 A(3,2,26) 113.0799 estimate D2E/DX2 ! ! A11 A(3,2,27) 111.3027 estimate D2E/DX2 ! ! A12 A(26,2,27) 105.8268 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.785 estimate D2E/DX2 ! ! A14 A(2,3,7) 102.8798 estimate D2E/DX2 ! ! A15 A(2,3,22) 113.1551 estimate D2E/DX2 ! ! A16 A(4,3,7) 102.5783 estimate D2E/DX2 ! ! A17 A(4,3,22) 113.2007 estimate D2E/DX2 ! ! A18 A(7,3,22) 116.1394 estimate D2E/DX2 ! ! A19 A(3,4,5) 103.0138 estimate D2E/DX2 ! ! A20 A(3,4,19) 111.7999 estimate D2E/DX2 ! ! A21 A(3,4,20) 112.339 estimate D2E/DX2 ! ! A22 A(5,4,19) 111.7986 estimate D2E/DX2 ! ! A23 A(5,4,20) 111.6316 estimate D2E/DX2 ! ! A24 A(19,4,20) 106.3949 estimate D2E/DX2 ! ! A25 A(4,5,6) 102.1142 estimate D2E/DX2 ! ! A26 A(4,5,17) 111.5054 estimate D2E/DX2 ! ! A27 A(4,5,18) 113.2839 estimate D2E/DX2 ! ! A28 A(6,5,17) 111.1255 estimate D2E/DX2 ! ! A29 A(6,5,18) 112.3034 estimate D2E/DX2 ! ! A30 A(17,5,18) 106.612 estimate D2E/DX2 ! ! A31 A(1,6,5) 106.6945 estimate D2E/DX2 ! ! A32 A(1,6,7) 103.7611 estimate D2E/DX2 ! ! A33 A(1,6,16) 113.3148 estimate D2E/DX2 ! ! A34 A(5,6,7) 103.9375 estimate D2E/DX2 ! ! A35 A(5,6,16) 113.3091 estimate D2E/DX2 ! ! A36 A(7,6,16) 114.8379 estimate D2E/DX2 ! ! A37 A(3,7,6) 91.2712 estimate D2E/DX2 ! ! A38 A(3,7,8) 115.7659 estimate D2E/DX2 ! ! A39 A(3,7,12) 115.8018 estimate D2E/DX2 ! ! A40 A(6,7,8) 114.0416 estimate D2E/DX2 ! ! A41 A(6,7,12) 114.0177 estimate D2E/DX2 ! ! A42 A(8,7,12) 105.895 estimate D2E/DX2 ! ! A43 A(7,8,9) 115.4325 estimate D2E/DX2 ! ! A44 A(7,8,10) 110.8588 estimate D2E/DX2 ! ! A45 A(7,8,11) 110.3739 estimate D2E/DX2 ! ! A46 A(9,8,10) 106.1147 estimate D2E/DX2 ! ! A47 A(9,8,11) 106.062 estimate D2E/DX2 ! ! A48 A(10,8,11) 107.5849 estimate D2E/DX2 ! ! A49 A(7,12,13) 110.3731 estimate D2E/DX2 ! ! A50 A(7,12,14) 110.857 estimate D2E/DX2 ! ! A51 A(7,12,15) 115.4105 estimate D2E/DX2 ! ! A52 A(13,12,14) 107.5774 estimate D2E/DX2 ! ! A53 A(13,12,15) 106.06 estimate D2E/DX2 ! ! A54 A(14,12,15) 106.1502 estimate D2E/DX2 ! ! A55 A(4,20,21) 107.4089 estimate D2E/DX2 ! ! A56 A(3,22,23) 111.3419 estimate D2E/DX2 ! ! A57 A(3,22,24) 110.4747 estimate D2E/DX2 ! ! A58 A(3,22,25) 111.3125 estimate D2E/DX2 ! ! A59 A(23,22,24) 107.885 estimate D2E/DX2 ! ! A60 A(23,22,25) 107.8625 estimate D2E/DX2 ! ! A61 A(24,22,25) 107.8148 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.0182 estimate D2E/DX2 ! ! D2 D(6,1,2,26) 123.0229 estimate D2E/DX2 ! ! D3 D(6,1,2,27) -118.2704 estimate D2E/DX2 ! ! D4 D(28,1,2,3) 120.2333 estimate D2E/DX2 ! ! D5 D(28,1,2,26) -117.762 estimate D2E/DX2 ! ! D6 D(28,1,2,27) 0.9447 estimate D2E/DX2 ! ! D7 D(29,1,2,3) -119.6887 estimate D2E/DX2 ! ! D8 D(29,1,2,26) 2.316 estimate D2E/DX2 ! ! D9 D(29,1,2,27) 121.0227 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -73.8469 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 35.5642 estimate D2E/DX2 ! ! D12 D(2,1,6,16) 160.7666 estimate D2E/DX2 ! ! D13 D(28,1,6,5) 166.582 estimate D2E/DX2 ! ! D14 D(28,1,6,7) -84.0069 estimate D2E/DX2 ! ! D15 D(28,1,6,16) 41.1955 estimate D2E/DX2 ! ! D16 D(29,1,6,5) 46.9559 estimate D2E/DX2 ! ! D17 D(29,1,6,7) 156.367 estimate D2E/DX2 ! ! D18 D(29,1,6,16) -78.4306 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 70.8684 estimate D2E/DX2 ! ! D20 D(1,2,3,7) -37.0675 estimate D2E/DX2 ! ! D21 D(1,2,3,22) -163.1758 estimate D2E/DX2 ! ! D22 D(26,2,3,4) -50.8051 estimate D2E/DX2 ! ! D23 D(26,2,3,7) -158.741 estimate D2E/DX2 ! ! D24 D(26,2,3,22) 75.1506 estimate D2E/DX2 ! ! D25 D(27,2,3,4) -169.7757 estimate D2E/DX2 ! ! D26 D(27,2,3,7) 82.2883 estimate D2E/DX2 ! ! D27 D(27,2,3,22) -43.82 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -70.7878 estimate D2E/DX2 ! ! D29 D(2,3,4,19) 169.0181 estimate D2E/DX2 ! ! D30 D(2,3,4,20) 49.479 estimate D2E/DX2 ! ! D31 D(7,3,4,5) 37.3572 estimate D2E/DX2 ! ! D32 D(7,3,4,19) -82.8368 estimate D2E/DX2 ! ! D33 D(7,3,4,20) 157.624 estimate D2E/DX2 ! ! D34 D(22,3,4,5) 163.2834 estimate D2E/DX2 ! ! D35 D(22,3,4,19) 43.0893 estimate D2E/DX2 ! ! D36 D(22,3,4,20) -76.4498 estimate D2E/DX2 ! ! D37 D(2,3,7,6) 55.8741 estimate D2E/DX2 ! ! D38 D(2,3,7,8) 173.4678 estimate D2E/DX2 ! ! D39 D(2,3,7,12) -61.7022 estimate D2E/DX2 ! ! D40 D(4,3,7,6) -55.9682 estimate D2E/DX2 ! ! D41 D(4,3,7,8) 61.6255 estimate D2E/DX2 ! ! D42 D(4,3,7,12) -173.5445 estimate D2E/DX2 ! ! D43 D(22,3,7,6) -179.9636 estimate D2E/DX2 ! ! D44 D(22,3,7,8) -62.3699 estimate D2E/DX2 ! ! D45 D(22,3,7,12) 62.4601 estimate D2E/DX2 ! ! D46 D(2,3,22,23) 178.8863 estimate D2E/DX2 ! ! D47 D(2,3,22,24) -61.2564 estimate D2E/DX2 ! ! D48 D(2,3,22,25) 58.4935 estimate D2E/DX2 ! ! D49 D(4,3,22,23) -58.1066 estimate D2E/DX2 ! ! D50 D(4,3,22,24) 61.7507 estimate D2E/DX2 ! ! D51 D(4,3,22,25) -178.4994 estimate D2E/DX2 ! ! D52 D(7,3,22,23) 60.2051 estimate D2E/DX2 ! ! D53 D(7,3,22,24) -179.9375 estimate D2E/DX2 ! ! D54 D(7,3,22,25) -60.1877 estimate D2E/DX2 ! ! D55 D(3,4,5,6) -1.3177 estimate D2E/DX2 ! ! D56 D(3,4,5,17) -120.0537 estimate D2E/DX2 ! ! D57 D(3,4,5,18) 119.6756 estimate D2E/DX2 ! ! D58 D(19,4,5,6) 118.8773 estimate D2E/DX2 ! ! D59 D(19,4,5,17) 0.1413 estimate D2E/DX2 ! ! D60 D(19,4,5,18) -120.1294 estimate D2E/DX2 ! ! D61 D(20,4,5,6) -122.0691 estimate D2E/DX2 ! ! D62 D(20,4,5,17) 119.1949 estimate D2E/DX2 ! ! D63 D(20,4,5,18) -1.0759 estimate D2E/DX2 ! ! D64 D(3,4,20,21) 169.5695 estimate D2E/DX2 ! ! D65 D(5,4,20,21) -75.2887 estimate D2E/DX2 ! ! D66 D(19,4,20,21) 46.9256 estimate D2E/DX2 ! ! D67 D(4,5,6,1) 73.8739 estimate D2E/DX2 ! ! D68 D(4,5,6,7) -35.4133 estimate D2E/DX2 ! ! D69 D(4,5,6,16) -160.7361 estimate D2E/DX2 ! ! D70 D(17,5,6,1) -167.1212 estimate D2E/DX2 ! ! D71 D(17,5,6,7) 83.5916 estimate D2E/DX2 ! ! D72 D(17,5,6,16) -41.7312 estimate D2E/DX2 ! ! D73 D(18,5,6,1) -47.7962 estimate D2E/DX2 ! ! D74 D(18,5,6,7) -157.0834 estimate D2E/DX2 ! ! D75 D(18,5,6,16) 77.5938 estimate D2E/DX2 ! ! D76 D(1,6,7,3) -55.6212 estimate D2E/DX2 ! ! D77 D(1,6,7,8) -174.6994 estimate D2E/DX2 ! ! D78 D(1,6,7,12) 63.4909 estimate D2E/DX2 ! ! D79 D(5,6,7,3) 55.8176 estimate D2E/DX2 ! ! D80 D(5,6,7,8) -63.2606 estimate D2E/DX2 ! ! D81 D(5,6,7,12) 174.9297 estimate D2E/DX2 ! ! D82 D(16,6,7,3) -179.8412 estimate D2E/DX2 ! ! D83 D(16,6,7,8) 61.0806 estimate D2E/DX2 ! ! D84 D(16,6,7,12) -60.7291 estimate D2E/DX2 ! ! D85 D(3,7,8,9) -49.1233 estimate D2E/DX2 ! ! D86 D(3,7,8,10) 71.5469 estimate D2E/DX2 ! ! D87 D(3,7,8,11) -169.3493 estimate D2E/DX2 ! ! D88 D(6,7,8,9) 54.8989 estimate D2E/DX2 ! ! D89 D(6,7,8,10) 175.5692 estimate D2E/DX2 ! ! D90 D(6,7,8,11) -65.3271 estimate D2E/DX2 ! ! D91 D(12,7,8,9) -178.9133 estimate D2E/DX2 ! ! D92 D(12,7,8,10) -58.2431 estimate D2E/DX2 ! ! D93 D(12,7,8,11) 60.8607 estimate D2E/DX2 ! ! D94 D(3,7,12,13) 169.8519 estimate D2E/DX2 ! ! D95 D(3,7,12,14) -71.0553 estimate D2E/DX2 ! ! D96 D(3,7,12,15) 49.6446 estimate D2E/DX2 ! ! D97 D(6,7,12,13) 65.8235 estimate D2E/DX2 ! ! D98 D(6,7,12,14) -175.0838 estimate D2E/DX2 ! ! D99 D(6,7,12,15) -54.3839 estimate D2E/DX2 ! ! D100 D(8,7,12,13) -60.3789 estimate D2E/DX2 ! ! D101 D(8,7,12,14) 58.7139 estimate D2E/DX2 ! ! D102 D(8,7,12,15) 179.4138 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 1.540876 3 6 0 1.510043 0.000000 1.884069 4 6 0 2.079201 1.395115 1.517119 5 6 0 2.055605 1.385193 -0.024825 6 6 0 1.508537 -0.026811 -0.331658 7 6 0 2.114945 -0.911953 0.783520 8 6 0 3.655676 -0.994455 0.752689 9 1 0 4.185858 -0.019511 0.777194 10 1 0 4.039005 -1.576631 1.621028 11 1 0 3.997975 -1.508131 -0.174269 12 6 0 1.613208 -2.371196 0.769719 13 1 0 1.957680 -2.890942 -0.153143 14 1 0 2.012226 -2.935885 1.642510 15 1 0 0.510609 -2.496071 0.799093 16 1 0 1.726192 -0.368417 -1.371817 17 1 0 3.077261 1.521516 -0.450146 18 1 0 1.418814 2.189672 -0.461016 19 1 0 3.112489 1.539185 1.915083 20 8 0 1.301655 2.444868 2.041214 21 1 0 1.787448 3.243009 1.920320 22 6 0 1.797974 -0.406719 3.328878 23 1 0 2.891418 -0.415835 3.536911 24 1 0 1.321086 0.307990 4.037110 25 1 0 1.399814 -1.422349 3.550281 26 1 0 -0.545161 0.872281 1.968875 27 1 0 -0.507646 -0.905037 1.947527 28 1 0 -0.521428 -0.894705 -0.413981 29 1 0 -0.510621 0.895626 -0.425358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540876 0.000000 3 C 2.414528 1.548551 0.000000 4 C 2.927640 2.503994 1.550787 0.000000 5 C 2.478888 2.931841 2.420800 1.542157 0.000000 6 C 1.544797 2.404742 2.215889 2.401147 1.545052 7 C 2.432808 2.424509 1.552023 2.421159 2.435944 8 C 3.862570 3.869644 2.621584 2.963051 2.971108 9 H 4.257442 4.254997 2.895780 2.643229 2.674772 10 H 4.628937 4.336559 2.991756 3.561306 3.926208 11 H 4.276521 4.604344 3.563849 3.869279 3.488044 12 C 2.969424 2.969798 2.622021 3.867927 3.864903 13 H 3.494783 3.880690 3.564850 4.601611 4.279180 14 H 3.919989 3.560731 2.988304 4.333333 4.631804 15 H 2.670139 2.653551 2.899381 4.256451 4.257941 16 H 2.235476 3.405768 3.283785 3.403030 2.235631 17 H 3.462250 3.968465 3.196834 2.209578 1.115017 18 H 2.649572 3.288658 3.209737 2.231692 1.114877 19 H 3.965378 3.492379 2.222136 1.116609 2.214490 20 O 3.440674 2.814608 2.458759 1.407563 2.441284 21 H 4.171296 3.722372 3.255053 1.913740 2.703143 22 C 3.805201 2.568089 1.528331 2.570635 3.811121 23 H 4.587260 3.537989 2.193856 2.831748 4.077775 24 H 4.258918 2.841005 2.183151 2.847268 4.266053 25 H 4.072721 2.832007 2.193511 3.540257 4.592792 26 H 2.221384 1.114118 2.234263 2.713801 3.316912 27 H 2.206730 1.114523 2.212281 3.488227 3.963027 28 H 1.115242 2.212206 3.195060 3.966825 3.462727 29 H 1.115262 2.220125 3.196667 3.275651 2.643032 6 7 8 9 10 6 C 0.000000 7 C 1.547523 0.000000 8 C 2.592749 1.543246 0.000000 9 H 2.897870 2.255032 1.110050 0.000000 10 H 3.552209 2.201186 1.113500 1.777145 0.000000 11 H 2.901100 2.195128 1.113679 1.776673 1.797071 12 C 2.592321 1.543153 2.463205 3.485542 2.690827 13 H 2.904624 2.195100 2.701922 3.751722 3.034305 14 H 3.551584 2.201072 2.694784 3.738808 2.440464 15 H 2.893389 2.254677 3.485462 4.431849 3.737716 16 H 1.116243 2.256554 2.937406 3.284804 3.970643 17 H 2.207318 2.893053 2.848067 2.260556 3.848795 18 H 2.222067 3.413729 4.076187 3.751024 5.038387 19 H 3.173776 2.878127 2.839991 2.208268 3.263926 20 O 3.432567 3.675797 4.362414 3.998692 4.882836 21 H 3.980065 4.320102 4.775954 4.207510 5.328040 22 C 3.691561 2.614303 3.230052 3.516107 3.050846 23 H 4.126684 2.903481 2.944619 3.073871 2.516944 24 H 4.385586 3.564313 4.234867 4.352152 4.095892 25 H 4.126596 2.902910 3.619189 4.173729 3.272789 26 H 3.212241 3.415367 4.755087 4.959631 5.208910 27 H 3.167168 2.869311 4.332307 4.917603 4.607567 28 H 2.209247 2.895647 4.338118 4.933903 5.040221 29 H 2.221862 3.409154 4.724218 4.933611 5.567661 11 12 13 14 15 11 H 0.000000 12 C 2.706124 0.000000 13 H 2.464836 1.113764 0.000000 14 H 3.046698 1.113487 1.797043 0.000000 15 H 3.753023 1.110037 1.776708 1.777538 0.000000 16 H 2.809638 2.934292 2.811029 3.969871 3.273745 17 H 3.178455 4.334135 4.561957 5.038049 4.928418 18 H 4.517526 4.728004 5.118379 5.572100 4.936487 19 H 3.799423 4.341750 5.023661 4.616399 4.929352 20 O 5.273016 4.990815 5.806585 5.442093 5.155724 21 H 5.643319 5.733545 6.477158 6.189219 5.985358 22 C 4.280788 3.231502 4.280343 3.047363 3.524559 23 H 4.023733 3.621410 4.540321 3.272978 4.182258 24 H 5.310343 4.235472 5.310051 4.090784 4.359402 25 H 4.542034 2.945739 4.022851 2.511062 3.084251 26 H 5.558733 4.076357 4.992898 4.598791 3.718715 27 H 5.016608 2.834586 3.799272 3.250713 2.210686 28 H 4.567139 2.852691 3.193583 3.849022 2.258544 29 H 5.115519 4.075658 4.528213 5.032029 3.747772 16 17 18 19 20 16 H 0.000000 17 H 2.499341 0.000000 18 H 2.732738 1.788015 0.000000 19 H 4.045303 2.365558 2.989568 0.000000 20 O 4.443375 3.195658 2.517937 2.028618 0.000000 21 H 4.887158 3.200979 2.629862 2.158419 0.942146 22 C 4.701399 4.431217 4.609588 2.741041 3.167958 23 H 5.045355 4.436720 4.994061 2.549765 3.598343 24 H 5.466089 4.969132 4.876825 3.037757 2.924077 25 H 5.044239 5.242479 5.397922 3.791809 4.152383 26 H 4.225944 4.403989 3.390736 3.718342 2.426724 27 H 4.036835 4.948591 4.369159 4.368141 3.808439 28 H 2.499245 4.334743 3.644192 4.955171 4.528174 29 H 2.738051 3.642150 2.323478 4.361051 3.430521 21 22 23 24 25 21 H 0.000000 22 C 3.912116 0.000000 23 H 4.149608 1.113095 0.000000 24 H 3.648648 1.113474 1.800018 0.000000 25 H 4.957075 1.113129 1.799481 1.799242 0.000000 26 H 3.326225 2.995953 3.990997 2.842341 3.398397 27 H 4.740726 2.733558 3.784058 3.030191 2.544570 28 H 5.282097 4.430209 5.242746 4.965234 4.436773 29 H 4.036525 4.595650 5.384549 4.859433 4.982818 26 27 28 29 26 H 0.000000 27 H 1.777843 0.000000 28 H 2.966616 2.361571 0.000000 29 H 2.394596 2.978754 1.790400 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 0.058053 -1.674219 -1.064407 2 6 0 0.404285 -0.272377 -1.602239 3 6 0 0.157837 0.637172 -0.373421 4 6 0 1.279593 0.352848 0.658937 5 6 0 0.928745 -1.058051 1.173252 6 6 0 -0.365197 -1.375848 0.391008 7 6 0 -1.085952 -0.009993 0.292118 8 6 0 -1.501442 0.581806 1.655478 9 1 0 -0.682780 0.691091 2.397137 10 1 0 -1.941868 1.596714 1.529503 11 1 0 -2.271362 -0.061444 2.138937 12 6 0 -2.368667 -0.037321 -0.565329 13 1 0 -3.143902 -0.675222 -0.083081 14 1 0 -2.794832 0.985641 -0.673883 15 1 0 -2.244511 -0.431030 -1.595747 16 1 0 -0.970279 -2.193052 0.851499 17 1 0 0.743847 -1.058022 2.272832 18 1 0 1.731901 -1.808049 0.985119 19 1 0 1.284558 1.105502 1.483742 20 8 0 2.561835 0.389933 0.079529 21 1 0 3.189273 0.371637 0.782115 22 6 0 0.034170 2.116710 -0.736008 23 1 0 -0.162048 2.739650 0.165338 24 1 0 0.974879 2.482426 -1.206266 25 1 0 -0.796201 2.288490 -1.457141 26 1 0 1.446441 -0.208453 -1.990935 27 1 0 -0.255873 0.010703 -2.454423 28 1 0 -0.773726 -2.144475 -1.639531 29 1 0 0.923250 -2.375927 -1.117772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4900885 1.1021250 1.0455394 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 714.7010488064 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= 3.14D-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) = -467.251990782 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 -- -19.12075 -10.21880 -10.18140 -10.17661 -10.16931 Alpha occ. eigenvalues -- -10.16471 -10.16332 -10.16272 -10.16070 -10.15820 Alpha occ. eigenvalues -- -10.15753 -1.03590 -0.88051 -0.76052 -0.75086 Alpha occ. eigenvalues -- -0.73897 -0.67442 -0.66023 -0.63251 -0.60191 Alpha occ. eigenvalues -- -0.54664 -0.51870 -0.50516 -0.47773 -0.46983 Alpha occ. eigenvalues -- -0.44422 -0.43736 -0.41282 -0.40578 -0.39655 Alpha occ. eigenvalues -- -0.38749 -0.38243 -0.37535 -0.36961 -0.35858 Alpha occ. eigenvalues -- -0.34533 -0.32959 -0.32756 -0.31996 -0.31526 Alpha occ. eigenvalues -- -0.29057 -0.28709 -0.26760 Alpha virt. eigenvalues -- -0.00748 0.00690 0.01340 0.01650 0.02969 Alpha virt. eigenvalues -- 0.03476 0.04152 0.04386 0.04695 0.06414 Alpha virt. eigenvalues -- 0.06660 0.07105 0.07299 0.07376 0.08025 Alpha virt. eigenvalues -- 0.08521 0.09009 0.10127 0.10840 0.11389 Alpha virt. eigenvalues -- 0.12046 0.12491 0.12613 0.13053 0.13512 Alpha virt. eigenvalues -- 0.13725 0.14460 0.15163 0.15887 0.16533 Alpha virt. eigenvalues -- 0.16542 0.16889 0.17342 0.17481 0.17805 Alpha virt. eigenvalues -- 0.18312 0.18824 0.19580 0.20248 0.20597 Alpha virt. eigenvalues -- 0.20997 0.21219 0.22020 0.22367 0.22839 Alpha virt. eigenvalues -- 0.23473 0.23830 0.24497 0.24797 0.25148 Alpha virt. eigenvalues -- 0.25791 0.26046 0.26329 0.27097 0.27382 Alpha virt. eigenvalues -- 0.28122 0.28412 0.28704 0.29400 0.29633 Alpha virt. eigenvalues -- 0.30107 0.30431 0.31571 0.31796 0.33148 Alpha virt. eigenvalues -- 0.33526 0.34260 0.35775 0.35917 0.37638 Alpha virt. eigenvalues -- 0.39389 0.39796 0.40782 0.42501 0.43779 Alpha virt. eigenvalues -- 0.45024 0.46133 0.47623 0.48464 0.49412 Alpha virt. eigenvalues -- 0.49758 0.51008 0.51890 0.53003 0.53425 Alpha virt. eigenvalues -- 0.54845 0.55335 0.55471 0.55996 0.57619 Alpha virt. eigenvalues -- 0.58029 0.58846 0.59824 0.60878 0.61031 Alpha virt. eigenvalues -- 0.61390 0.61957 0.62527 0.63835 0.64015 Alpha virt. eigenvalues -- 0.64765 0.65095 0.65372 0.65757 0.66385 Alpha virt. eigenvalues -- 0.67606 0.67706 0.68314 0.68871 0.69405 Alpha virt. eigenvalues -- 0.70680 0.71200 0.71908 0.72339 0.73117 Alpha virt. eigenvalues -- 0.74316 0.75194 0.75473 0.76804 0.77461 Alpha virt. eigenvalues -- 0.79408 0.82091 0.84164 0.84694 0.85651 Alpha virt. eigenvalues -- 0.87317 0.89250 0.90418 0.92709 0.95647 Alpha virt. eigenvalues -- 0.97789 0.99239 1.01224 1.03517 1.03737 Alpha virt. eigenvalues -- 1.05834 1.06121 1.07322 1.10435 1.11599 Alpha virt. eigenvalues -- 1.11827 1.13465 1.14121 1.15096 1.16894 Alpha virt. eigenvalues -- 1.17769 1.18468 1.19419 1.20383 1.21533 Alpha virt. eigenvalues -- 1.23235 1.24301 1.24587 1.25264 1.26539 Alpha virt. eigenvalues -- 1.28341 1.29676 1.30690 1.31106 1.31422 Alpha virt. eigenvalues -- 1.33882 1.34294 1.36311 1.36601 1.38061 Alpha virt. eigenvalues -- 1.38633 1.40380 1.41250 1.42462 1.43086 Alpha virt. eigenvalues -- 1.44417 1.44557 1.45905 1.46527 1.48579 Alpha virt. eigenvalues -- 1.50199 1.50557 1.51597 1.52641 1.54710 Alpha virt. eigenvalues -- 1.58069 1.60563 1.62368 1.63218 1.65317 Alpha virt. eigenvalues -- 1.66759 1.68939 1.73333 1.76093 1.77268 Alpha virt. eigenvalues -- 1.79493 1.81537 1.82888 1.84349 1.86536 Alpha virt. eigenvalues -- 1.87410 1.88106 1.88661 1.89113 1.91448 Alpha virt. eigenvalues -- 1.92999 1.94221 1.95239 1.98428 2.00207 Alpha virt. eigenvalues -- 2.02243 2.03860 2.06406 2.07280 2.09249 Alpha virt. eigenvalues -- 2.12171 2.16149 2.17425 2.20516 2.22258 Alpha virt. eigenvalues -- 2.23376 2.24389 2.25529 2.26578 2.27672 Alpha virt. eigenvalues -- 2.28604 2.30201 2.31103 2.32859 2.33885 Alpha virt. eigenvalues -- 2.35820 2.36195 2.36772 2.38252 2.38479 Alpha virt. eigenvalues -- 2.39527 2.40887 2.41575 2.42808 2.42917 Alpha virt. eigenvalues -- 2.44417 2.47136 2.48235 2.48832 2.51547 Alpha virt. eigenvalues -- 2.55873 2.58457 2.65760 2.67811 2.71425 Alpha virt. eigenvalues -- 2.72329 2.75580 2.76589 2.80148 2.82685 Alpha virt. eigenvalues -- 2.83454 2.85988 2.87228 2.88513 2.89525 Alpha virt. eigenvalues -- 2.92101 2.92807 2.94555 2.96243 2.96871 Alpha virt. eigenvalues -- 2.98592 3.00178 3.02184 3.03535 3.07770 Alpha virt. eigenvalues -- 3.12408 3.13319 3.15096 3.18616 3.20695 Alpha virt. eigenvalues -- 3.24119 3.26868 3.27719 3.29721 3.30600 Alpha virt. eigenvalues -- 3.31867 3.37040 3.38557 3.40104 3.41457 Alpha virt. eigenvalues -- 3.44948 3.48944 3.51312 3.52710 3.53656 Alpha virt. eigenvalues -- 3.55647 3.56155 3.59274 3.59656 3.60327 Alpha virt. eigenvalues -- 3.61243 3.64199 3.64470 3.65842 3.67267 Alpha virt. eigenvalues -- 3.67757 3.69373 3.69583 3.70598 3.71996 Alpha virt. eigenvalues -- 3.72691 3.73520 3.74466 3.76060 3.76878 Alpha virt. eigenvalues -- 3.77713 3.78303 3.81790 3.82293 3.85445 Alpha virt. eigenvalues -- 3.86892 3.90923 3.94664 3.96785 3.97943 Alpha virt. eigenvalues -- 3.99861 4.01589 4.04885 4.05513 4.08991 Alpha virt. eigenvalues -- 4.10813 4.13259 4.15821 4.18981 4.19590 Alpha virt. eigenvalues -- 4.20452 4.23248 4.26054 4.29293 4.30956 Alpha virt. eigenvalues -- 4.32635 4.34745 4.36015 4.38737 4.40772 Alpha virt. eigenvalues -- 4.45645 4.48842 4.49783 4.58441 4.58828 Alpha virt. eigenvalues -- 4.64779 4.65124 4.76233 5.17542 5.54832 Alpha virt. eigenvalues -- 5.91756 6.95373 7.01713 7.10879 7.20252 Alpha virt. eigenvalues -- 7.38037 23.83979 23.87530 23.94883 23.96829 Alpha virt. eigenvalues -- 24.01332 24.03940 24.08397 24.10574 24.22282 Alpha virt. eigenvalues -- 24.27791 50.05265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.363122 -1.147223 0.912443 0.048753 -0.113791 -0.493845 2 C -1.147223 8.038200 -2.015951 -0.046043 0.316827 0.690567 3 C 0.912443 -2.015951 9.507510 -0.408319 -0.019054 -0.232809 4 C 0.048753 -0.046043 -0.408319 6.066064 -0.543397 0.244194 5 C -0.113791 0.316827 -0.019054 -0.543397 6.371293 -0.484798 6 C -0.493845 0.690567 -0.232809 0.244194 -0.484798 7.849230 7 C 0.000481 0.718014 -1.625490 0.135348 0.404874 -1.497286 8 C -0.243384 0.183106 -0.110498 -0.015374 -0.039398 0.377139 9 H -0.004513 -0.003926 -0.024994 -0.010885 0.013509 -0.040570 10 H -0.001256 0.004999 -0.023327 0.006494 -0.000524 0.037417 11 H -0.000171 0.003531 0.036963 0.001204 0.001075 -0.014528 12 C 0.140064 -0.301756 0.182655 -0.095206 -0.068633 -0.374684 13 H 0.001428 0.000180 0.039763 0.000993 0.001421 -0.018123 14 H 0.000836 0.003268 -0.027625 0.003421 -0.001037 0.032978 15 H 0.005391 -0.001297 -0.028501 -0.002522 -0.005005 -0.046804 16 H -0.033325 -0.009521 0.043308 -0.000870 -0.033117 0.403317 17 H 0.031974 -0.022346 -0.023545 0.008606 0.366166 -0.013590 18 H -0.012989 0.000626 0.027426 -0.113769 0.527081 -0.124825 19 H 0.002023 -0.009102 0.012959 0.411872 -0.044745 -0.033693 20 O -0.050641 0.026575 -0.116040 0.278219 -0.093769 0.115400 21 H -0.008570 0.029502 -0.067878 0.070302 -0.030462 0.001663 22 C 0.113558 -0.668698 -0.660159 -0.039674 -0.073700 -0.229441 23 H 0.000735 0.021706 -0.055949 -0.038873 0.005859 -0.000962 24 H -0.004950 -0.003802 -0.072068 -0.016851 -0.004216 0.006998 25 H 0.008531 -0.049927 -0.011938 0.030167 -0.002253 -0.001332 26 H -0.102650 0.600996 -0.160909 -0.025395 0.005000 0.052118 27 H -0.016309 0.342040 0.014336 0.047732 -0.012956 0.009001 28 H 0.346416 0.064116 -0.081216 -0.024529 0.040909 -0.055435 29 H 0.531658 -0.126917 0.027733 0.032851 -0.019215 -0.117064 7 8 9 10 11 12 1 C 0.000481 -0.243384 -0.004513 -0.001256 -0.000171 0.140064 2 C 0.718014 0.183106 -0.003926 0.004999 0.003531 -0.301756 3 C -1.625490 -0.110498 -0.024994 -0.023327 0.036963 0.182655 4 C 0.135348 -0.015374 -0.010885 0.006494 0.001204 -0.095206 5 C 0.404874 -0.039398 0.013509 -0.000524 0.001075 -0.068633 6 C -1.497286 0.377139 -0.040570 0.037417 -0.014528 -0.374684 7 C 7.834592 -0.258032 0.025397 -0.005194 -0.038589 0.249879 8 C -0.258032 5.977587 0.378323 0.403948 0.407815 -0.500566 9 H 0.025397 0.378323 0.566852 -0.032897 -0.030924 0.038704 10 H -0.005194 0.403948 -0.032897 0.557230 -0.028449 -0.031909 11 H -0.038589 0.407815 -0.030924 -0.028449 0.561453 -0.029624 12 C 0.249879 -0.500566 0.038704 -0.031909 -0.029624 5.999375 13 H -0.023387 -0.024719 0.000231 0.000026 0.002049 0.389958 14 H 0.008615 -0.027040 0.000267 0.001784 -0.000050 0.393462 15 H 0.029405 0.040028 -0.000534 0.000247 0.000162 0.386162 16 H -0.024134 -0.017999 -0.000133 -0.000420 0.002486 -0.003258 17 H -0.019067 0.005593 -0.002672 0.000424 0.000454 -0.001246 18 H 0.056910 -0.005850 -0.000026 -0.000006 -0.000077 0.005927 19 H 0.049745 -0.021491 -0.005207 -0.000101 0.000318 0.016662 20 O -0.091264 0.017105 0.000860 0.000050 0.000047 -0.011744 21 H 0.012191 0.003107 0.000075 0.000003 -0.000012 -0.000268 22 C -0.112816 -0.091205 0.007913 -0.021311 -0.003737 0.100615 23 H -0.043527 0.012142 -0.000600 -0.000606 0.000006 -0.008204 24 H 0.013503 0.001379 -0.000018 -0.000018 0.000028 -0.000713 25 H -0.025499 -0.006963 0.000113 0.000201 -0.000067 0.007998 26 H 0.022383 0.003978 0.000012 -0.000006 0.000023 -0.006421 27 H -0.025076 0.007368 0.000019 0.000047 -0.000007 -0.015785 28 H 0.042957 0.007135 0.000033 -0.000008 0.000063 -0.005970 29 H 0.027646 0.003865 0.000005 0.000022 -0.000018 -0.005227 13 14 15 16 17 18 1 C 0.001428 0.000836 0.005391 -0.033325 0.031974 -0.012989 2 C 0.000180 0.003268 -0.001297 -0.009521 -0.022346 0.000626 3 C 0.039763 -0.027625 -0.028501 0.043308 -0.023545 0.027426 4 C 0.000993 0.003421 -0.002522 -0.000870 0.008606 -0.113769 5 C 0.001421 -0.001037 -0.005005 -0.033117 0.366166 0.527081 6 C -0.018123 0.032978 -0.046804 0.403317 -0.013590 -0.124825 7 C -0.023387 0.008615 0.029405 -0.024134 -0.019067 0.056910 8 C -0.024719 -0.027040 0.040028 -0.017999 0.005593 -0.005850 9 H 0.000231 0.000267 -0.000534 -0.000133 -0.002672 -0.000026 10 H 0.000026 0.001784 0.000247 -0.000420 0.000424 -0.000006 11 H 0.002049 -0.000050 0.000162 0.002486 0.000454 -0.000077 12 C 0.389958 0.393462 0.386162 -0.003258 -0.001246 0.005927 13 H 0.561652 -0.028592 -0.031012 0.002733 0.000038 -0.000011 14 H -0.028592 0.559191 -0.032822 -0.000399 -0.000004 0.000020 15 H -0.031012 -0.032822 0.556823 -0.000014 0.000028 0.000005 16 H 0.002733 -0.000399 -0.000014 0.612657 -0.008128 0.000192 17 H 0.000038 -0.000004 0.000028 -0.008128 0.626567 -0.044386 18 H -0.000011 0.000020 0.000005 0.000192 -0.044386 0.575550 19 H 0.000002 0.000021 0.000022 -0.000432 -0.018444 0.005176 20 O 0.000028 0.000001 -0.000011 -0.000910 0.005590 -0.009380 21 H -0.000002 0.000002 0.000002 -0.000009 0.001075 0.002588 22 C -0.003758 -0.017494 0.006914 0.011722 -0.000434 -0.001888 23 H -0.000068 0.000127 0.000022 0.000008 0.000042 -0.000025 24 H 0.000026 -0.000054 -0.000062 0.000038 0.000006 -0.000017 25 H 0.000042 -0.000830 -0.000446 -0.000001 0.000032 0.000018 26 H 0.000015 0.000007 0.000151 -0.000134 0.000010 -0.000008 27 H 0.000261 -0.000074 -0.004134 -0.000337 0.000173 -0.000009 28 H 0.000286 0.000361 -0.002762 -0.007554 -0.000675 0.000684 29 H -0.000064 -0.000005 0.000043 -0.000143 0.000644 0.003219 19 20 21 22 23 24 1 C 0.002023 -0.050641 -0.008570 0.113558 0.000735 -0.004950 2 C -0.009102 0.026575 0.029502 -0.668698 0.021706 -0.003802 3 C 0.012959 -0.116040 -0.067878 -0.660159 -0.055949 -0.072068 4 C 0.411872 0.278219 0.070302 -0.039674 -0.038873 -0.016851 5 C -0.044745 -0.093769 -0.030462 -0.073700 0.005859 -0.004216 6 C -0.033693 0.115400 0.001663 -0.229441 -0.000962 0.006998 7 C 0.049745 -0.091264 0.012191 -0.112816 -0.043527 0.013503 8 C -0.021491 0.017105 0.003107 -0.091205 0.012142 0.001379 9 H -0.005207 0.000860 0.000075 0.007913 -0.000600 -0.000018 10 H -0.000101 0.000050 0.000003 -0.021311 -0.000606 -0.000018 11 H 0.000318 0.000047 -0.000012 -0.003737 0.000006 0.000028 12 C 0.016662 -0.011744 -0.000268 0.100615 -0.008204 -0.000713 13 H 0.000002 0.000028 -0.000002 -0.003758 -0.000068 0.000026 14 H 0.000021 0.000001 0.000002 -0.017494 0.000127 -0.000054 15 H 0.000022 -0.000011 0.000002 0.006914 0.000022 -0.000062 16 H -0.000432 -0.000910 -0.000009 0.011722 0.000008 0.000038 17 H -0.018444 0.005590 0.001075 -0.000434 0.000042 0.000006 18 H 0.005176 -0.009380 0.002588 -0.001888 -0.000025 -0.000017 19 H 0.651070 -0.062733 -0.009996 -0.013971 0.001805 -0.000329 20 O -0.062733 8.149102 0.244902 0.073057 0.003884 0.006741 21 H -0.009996 0.244902 0.496375 -0.014249 0.000042 -0.000396 22 C -0.013971 0.073057 -0.014249 6.843088 0.466382 0.445637 23 H 0.001805 0.003884 0.000042 0.466382 0.575616 -0.027564 24 H -0.000329 0.006741 -0.000396 0.445637 -0.027564 0.541714 25 H -0.000205 -0.000517 0.000060 0.418401 -0.032024 -0.027605 26 H 0.000367 0.000090 0.000216 -0.021810 -0.000325 0.002461 27 H -0.000444 -0.001122 0.000021 -0.009784 -0.000070 -0.000303 28 H 0.000231 0.001065 0.000010 0.000433 0.000008 0.000009 29 H -0.000056 0.000404 0.000369 -0.003100 0.000011 -0.000039 25 26 27 28 29 1 C 0.008531 -0.102650 -0.016309 0.346416 0.531658 2 C -0.049927 0.600996 0.342040 0.064116 -0.126917 3 C -0.011938 -0.160909 0.014336 -0.081216 0.027733 4 C 0.030167 -0.025395 0.047732 -0.024529 0.032851 5 C -0.002253 0.005000 -0.012956 0.040909 -0.019215 6 C -0.001332 0.052118 0.009001 -0.055435 -0.117064 7 C -0.025499 0.022383 -0.025076 0.042957 0.027646 8 C -0.006963 0.003978 0.007368 0.007135 0.003865 9 H 0.000113 0.000012 0.000019 0.000033 0.000005 10 H 0.000201 -0.000006 0.000047 -0.000008 0.000022 11 H -0.000067 0.000023 -0.000007 0.000063 -0.000018 12 C 0.007998 -0.006421 -0.015785 -0.005970 -0.005227 13 H 0.000042 0.000015 0.000261 0.000286 -0.000064 14 H -0.000830 0.000007 -0.000074 0.000361 -0.000005 15 H -0.000446 0.000151 -0.004134 -0.002762 0.000043 16 H -0.000001 -0.000134 -0.000337 -0.007554 -0.000143 17 H 0.000032 0.000010 0.000173 -0.000675 0.000644 18 H 0.000018 -0.000008 -0.000009 0.000684 0.003219 19 H -0.000205 0.000367 -0.000444 0.000231 -0.000056 20 O -0.000517 0.000090 -0.001122 0.001065 0.000404 21 H 0.000060 0.000216 0.000021 0.000010 0.000369 22 C 0.418401 -0.021810 -0.009784 0.000433 -0.003100 23 H -0.032024 -0.000325 -0.000070 0.000008 0.000011 24 H -0.027605 0.002461 -0.000303 0.000009 -0.000039 25 H 0.565084 0.000590 0.002377 0.000029 -0.000038 26 H 0.000590 0.549691 -0.043524 0.006054 -0.011735 27 H 0.002377 -0.043524 0.623929 -0.021795 0.006671 28 H 0.000029 0.006054 -0.021795 0.634833 -0.044863 29 H -0.000038 -0.011735 0.006671 -0.044863 0.596868 Mulliken charges: 1 1 C -0.273795 2 C -0.637740 3 C 0.961173 4 C -0.004513 5 C -0.463946 6 C -0.040234 7 C 0.157423 8 C -0.467098 9 H 0.125587 10 H 0.133140 11 H 0.128577 12 C -0.450248 13 H 0.128604 14 H 0.131666 15 H 0.130521 16 H 0.064376 17 H 0.107113 18 H 0.107845 19 H 0.068676 20 O -0.484995 21 H 0.269338 22 C -0.500492 23 H 0.120403 24 H 0.140465 25 H 0.126000 26 H 0.128755 27 H 0.097753 28 H 0.099173 29 H 0.096472 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078149 2 C -0.411232 3 C 0.961173 4 C 0.064163 5 C -0.248989 6 C 0.024142 7 C 0.157423 8 C -0.079794 12 C -0.059456 20 O -0.215657 22 C -0.113624 Electronic spatial extent (au): = 1552.2080 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2329 Y= -0.1510 Z= 1.3800 Tot= 1.4077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.3011 YY= -72.5910 ZZ= -70.1314 XY= -0.3875 XZ= 4.6091 YZ= 0.7788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7067 YY= -1.5831 ZZ= 0.8764 XY= -0.3875 XZ= 4.6091 YZ= 0.7788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.3368 YYY= 0.1720 ZZZ= 1.5112 XYY= 2.9461 XXY= -1.4515 XXZ= 14.1667 XZZ= 7.9281 YZZ= 1.4066 YYZ= 1.6715 XYZ= 2.8058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.0751 YYYY= -669.6811 ZZZZ= -586.4578 XXXY= 8.8840 XXXZ= 46.4762 YYYX= -0.4072 YYYZ= 2.8659 ZZZX= 12.0143 ZZZY= 1.3155 XXYY= -259.0683 XXZZ= -237.8362 YYZZ= -209.1746 XXYZ= 3.4421 YYXZ= 0.8138 ZZXY= 7.5401 N-N= 7.147010488064D+02 E-N=-2.515055291519D+03 KE= 4.647759127901D+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 -0.013185483 -0.003534717 -0.014976434 2 6 -0.015014828 0.002244410 0.010837356 3 6 0.000487150 -0.003278674 0.030083670 4 6 0.013055057 0.002701649 -0.003053431 5 6 0.013479016 0.000085050 -0.018656255 6 6 -0.000208763 -0.001195957 -0.032046855 7 6 0.002067338 -0.000335048 -0.007777890 8 6 0.013813871 0.001068333 0.000752785 9 1 -0.008213162 -0.009625834 -0.000254092 10 1 -0.004814388 0.005066272 -0.010268538 11 1 -0.004655445 0.004122976 0.010676121 12 6 -0.006575073 -0.011608065 0.001465137 13 1 -0.001834485 0.006312745 0.010586322 14 1 -0.002820009 0.006218068 -0.010329842 15 1 0.012172482 0.004495322 -0.000262519 16 1 -0.002876340 0.004223146 0.012178405 17 1 -0.011843798 -0.001158748 0.004610739 18 1 0.006763051 -0.010286792 0.008893374 19 1 -0.010109125 -0.008398895 -0.005232954 20 8 -0.020930476 -0.009519546 0.014356019 21 1 0.008879109 0.019448415 -0.001581236 22 6 0.001130217 -0.000262412 0.010125194 23 1 -0.011740838 0.000253357 -0.001293753 24 1 0.005929569 -0.008510379 -0.007300613 25 1 0.004175692 0.011503900 -0.002121761 26 1 0.010571849 -0.010488127 -0.004744459 27 1 0.008553455 0.010486104 -0.003590268 28 1 0.005997521 0.011548445 0.004646230 29 1 0.007746835 -0.011574996 0.004279546 ------------------------------------------------------------------- Cartesian Forces: Max 0.032046855 RMS 0.009688339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021256937 RMS 0.004942044 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 0.00297 0.00391 0.00654 Eigenvalues --- 0.01592 0.01797 0.02233 0.02668 0.02865 Eigenvalues --- 0.03518 0.03560 0.04146 0.04297 0.04365 Eigenvalues --- 0.04546 0.04956 0.04958 0.05013 0.05103 Eigenvalues --- 0.05279 0.05442 0.05443 0.05483 0.05581 Eigenvalues --- 0.05662 0.05916 0.06021 0.06622 0.06657 Eigenvalues --- 0.06717 0.06801 0.07574 0.07900 0.08833 Eigenvalues --- 0.09117 0.10266 0.11008 0.11654 0.13490 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17110 0.21506 0.23410 0.24999 0.25404 Eigenvalues --- 0.25742 0.27857 0.27962 0.28179 0.28233 Eigenvalues --- 0.28241 0.29578 0.31910 0.31948 0.32049 Eigenvalues --- 0.32051 0.32075 0.32089 0.32126 0.32168 Eigenvalues --- 0.32205 0.32214 0.32232 0.32234 0.32235 Eigenvalues --- 0.32271 0.32275 0.32595 0.32596 0.44390 Eigenvalues --- 0.59498 RFO step: Lambda=-1.71442763D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02977745 RMS(Int)= 0.00052285 Iteration 2 RMS(Cart)= 0.00057144 RMS(Int)= 0.00024418 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00024417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91183 0.01067 0.00000 0.03346 0.03346 2.94530 R2 2.91924 0.00015 0.00000 -0.00116 -0.00117 2.91807 R3 2.10750 -0.01379 0.00000 -0.04085 -0.04085 2.06665 R4 2.10754 -0.01447 0.00000 -0.04287 -0.04287 2.06467 R5 2.92634 -0.00192 0.00000 -0.00580 -0.00579 2.92055 R6 2.10538 -0.01521 0.00000 -0.04488 -0.04488 2.06049 R7 2.10614 -0.01372 0.00000 -0.04055 -0.04055 2.06560 R8 2.93056 -0.00233 0.00000 -0.00839 -0.00852 2.92204 R9 2.93290 0.00905 0.00000 0.03332 0.03365 2.96655 R10 2.88813 -0.00145 0.00000 -0.00463 -0.00463 2.88350 R11 2.91425 0.01074 0.00000 0.03610 0.03607 2.95033 R12 2.11009 -0.01230 0.00000 -0.03659 -0.03659 2.07349 R13 2.65991 0.01882 0.00000 0.04082 0.04082 2.70073 R14 2.91972 -0.00184 0.00000 -0.00553 -0.00541 2.91432 R15 2.10708 -0.01275 0.00000 -0.03774 -0.03774 2.06934 R16 2.10681 -0.01477 0.00000 -0.04368 -0.04368 2.06313 R17 2.92440 0.00489 0.00000 0.01657 0.01628 2.94067 R18 2.10939 -0.01320 0.00000 -0.03922 -0.03922 2.07018 R19 2.91631 -0.00391 0.00000 -0.01307 -0.01307 2.90324 R20 2.91614 -0.00544 0.00000 -0.01817 -0.01817 2.89797 R21 2.09769 -0.01238 0.00000 -0.03609 -0.03609 2.06160 R22 2.10421 -0.01231 0.00000 -0.03627 -0.03627 2.06794 R23 2.10455 -0.01222 0.00000 -0.03602 -0.03602 2.06853 R24 2.10471 -0.01229 0.00000 -0.03622 -0.03622 2.06849 R25 2.10419 -0.01226 0.00000 -0.03611 -0.03611 2.06807 R26 2.09767 -0.01260 0.00000 -0.03673 -0.03673 2.06093 R27 1.78040 0.02126 0.00000 0.03473 0.03473 1.81513 R28 2.10344 -0.01178 0.00000 -0.03465 -0.03465 2.06879 R29 2.10416 -0.01264 0.00000 -0.03725 -0.03725 2.06691 R30 2.10351 -0.01241 0.00000 -0.03652 -0.03652 2.06699 A1 1.78717 0.00025 0.00000 0.00983 0.00978 1.79695 A2 1.95110 0.00066 0.00000 0.00542 0.00529 1.95639 A3 1.96210 0.00021 0.00000 0.00238 0.00249 1.96459 A4 1.94223 0.00032 0.00000 0.00493 0.00497 1.94720 A5 1.95968 -0.00125 0.00000 -0.01850 -0.01862 1.94106 A6 1.86358 -0.00016 0.00000 -0.00367 -0.00369 1.85988 A7 1.79427 0.00277 0.00000 0.02135 0.02148 1.81575 A8 1.96509 0.00065 0.00000 0.00854 0.00863 1.97372 A9 1.94428 -0.00007 0.00000 0.00759 0.00784 1.95212 A10 1.97362 -0.00302 0.00000 -0.02726 -0.02735 1.94627 A11 1.94260 -0.00192 0.00000 -0.02181 -0.02217 1.92043 A12 1.84703 0.00145 0.00000 0.01061 0.01009 1.85712 A13 1.88120 -0.00113 0.00000 -0.02308 -0.02353 1.85767 A14 1.79559 -0.00302 0.00000 -0.02155 -0.02209 1.77350 A15 1.97493 0.00195 0.00000 0.01753 0.01765 1.99258 A16 1.79033 -0.00230 0.00000 -0.01894 -0.01944 1.77088 A17 1.97572 0.00023 0.00000 0.00561 0.00598 1.98170 A18 2.02702 0.00347 0.00000 0.03243 0.03238 2.05940 A19 1.79793 0.00087 0.00000 0.00988 0.00994 1.80787 A20 1.95128 -0.00247 0.00000 -0.04292 -0.04323 1.90805 A21 1.96069 -0.00542 0.00000 -0.03825 -0.03842 1.92227 A22 1.95125 -0.00156 0.00000 -0.01439 -0.01502 1.93623 A23 1.94834 0.00593 0.00000 0.05252 0.05251 2.00085 A24 1.85694 0.00248 0.00000 0.03100 0.02969 1.88663 A25 1.78223 0.00233 0.00000 0.02120 0.02098 1.80321 A26 1.94614 0.00061 0.00000 0.00930 0.00890 1.95504 A27 1.97718 -0.00343 0.00000 -0.03651 -0.03632 1.94086 A28 1.93951 0.00066 0.00000 0.00795 0.00788 1.94738 A29 1.96006 -0.00122 0.00000 -0.00820 -0.00824 1.95182 A30 1.86073 0.00104 0.00000 0.00656 0.00660 1.86733 A31 1.86217 0.00046 0.00000 0.00548 0.00481 1.86698 A32 1.81097 -0.00178 0.00000 -0.01949 -0.01969 1.79128 A33 1.97772 0.00060 0.00000 0.01127 0.01122 1.98893 A34 1.81405 -0.00347 0.00000 -0.03621 -0.03631 1.77774 A35 1.97762 0.00157 0.00000 0.01509 0.01507 1.99269 A36 2.00430 0.00203 0.00000 0.01751 0.01782 2.02212 A37 1.59298 0.00435 0.00000 0.04136 0.04149 1.63447 A38 2.02050 -0.00179 0.00000 -0.01151 -0.01159 2.00891 A39 2.02112 -0.00247 0.00000 -0.01910 -0.01923 2.00189 A40 1.99040 -0.00178 0.00000 -0.00678 -0.00684 1.98356 A41 1.98998 -0.00179 0.00000 -0.00932 -0.00910 1.98089 A42 1.84822 0.00302 0.00000 0.00636 0.00614 1.85436 A43 2.01468 -0.00311 0.00000 -0.01539 -0.01540 1.99928 A44 1.93485 -0.00002 0.00000 -0.00082 -0.00082 1.93403 A45 1.92639 -0.00067 0.00000 -0.00515 -0.00518 1.92121 A46 1.85205 0.00209 0.00000 0.01432 0.01433 1.86638 A47 1.85113 0.00229 0.00000 0.01438 0.01436 1.86549 A48 1.87771 -0.00029 0.00000 -0.00594 -0.00597 1.87174 A49 1.92637 -0.00111 0.00000 -0.00785 -0.00789 1.91848 A50 1.93482 0.00017 0.00000 0.00049 0.00048 1.93530 A51 2.01429 -0.00370 0.00000 -0.01877 -0.01879 1.99550 A52 1.87758 -0.00015 0.00000 -0.00503 -0.00505 1.87253 A53 1.85110 0.00281 0.00000 0.01687 0.01681 1.86791 A54 1.85267 0.00235 0.00000 0.01612 0.01614 1.86881 A55 1.87464 0.00495 0.00000 0.02793 0.02793 1.90256 A56 1.94328 0.00100 0.00000 0.00605 0.00604 1.94932 A57 1.92815 0.00107 0.00000 0.00540 0.00539 1.93354 A58 1.94277 -0.00002 0.00000 0.00009 0.00009 1.94286 A59 1.88295 -0.00114 0.00000 -0.00677 -0.00678 1.87617 A60 1.88256 -0.00034 0.00000 -0.00078 -0.00079 1.88177 A61 1.88172 -0.00068 0.00000 -0.00467 -0.00467 1.87705 D1 0.01777 -0.00033 0.00000 -0.01333 -0.01359 0.00419 D2 2.14715 -0.00187 0.00000 -0.02816 -0.02830 2.11885 D3 -2.06421 0.00037 0.00000 -0.00363 -0.00379 -2.06800 D4 2.09847 0.00050 0.00000 0.00076 0.00066 2.09912 D5 -2.05533 -0.00104 0.00000 -0.01407 -0.01406 -2.06939 D6 0.01649 0.00120 0.00000 0.01046 0.01045 0.02694 D7 -2.08896 0.00091 0.00000 0.00153 0.00141 -2.08755 D8 0.04042 -0.00064 0.00000 -0.01330 -0.01331 0.02712 D9 2.11225 0.00160 0.00000 0.01123 0.01120 2.12345 D10 -1.28887 0.00329 0.00000 0.03798 0.03803 -1.25084 D11 0.62071 -0.00110 0.00000 -0.00795 -0.00804 0.61267 D12 2.80591 0.00053 0.00000 0.00700 0.00702 2.81292 D13 2.90740 0.00222 0.00000 0.02366 0.02368 2.93108 D14 -1.46620 -0.00217 0.00000 -0.02227 -0.02239 -1.48859 D15 0.71900 -0.00053 0.00000 -0.00731 -0.00734 0.71166 D16 0.81954 0.00306 0.00000 0.03754 0.03754 0.85707 D17 2.72912 -0.00133 0.00000 -0.00840 -0.00853 2.72058 D18 -1.36887 0.00031 0.00000 0.00656 0.00652 -1.36235 D19 1.23689 -0.00114 0.00000 -0.00135 -0.00134 1.23554 D20 -0.64695 0.00303 0.00000 0.03638 0.03603 -0.61092 D21 -2.84796 -0.00033 0.00000 0.00075 0.00074 -2.84722 D22 -0.88672 -0.00210 0.00000 -0.01092 -0.01065 -0.89736 D23 -2.77055 0.00207 0.00000 0.02682 0.02673 -2.74383 D24 1.31163 -0.00129 0.00000 -0.00881 -0.00857 1.30306 D25 -2.96315 -0.00055 0.00000 0.00938 0.00927 -2.95388 D26 1.43620 0.00362 0.00000 0.04711 0.04664 1.48284 D27 -0.76480 0.00026 0.00000 0.01148 0.01134 -0.75346 D28 -1.23548 0.00045 0.00000 -0.00566 -0.00547 -1.24095 D29 2.94992 0.00302 0.00000 0.02700 0.02734 2.97726 D30 0.86357 0.00531 0.00000 0.04368 0.04320 0.90677 D31 0.65201 -0.00422 0.00000 -0.04507 -0.04461 0.60739 D32 -1.44578 -0.00164 0.00000 -0.01241 -0.01180 -1.45758 D33 2.75106 0.00065 0.00000 0.00428 0.00406 2.75511 D34 2.84983 -0.00138 0.00000 -0.01479 -0.01458 2.83526 D35 0.75205 0.00119 0.00000 0.01787 0.01823 0.77028 D36 -1.33430 0.00348 0.00000 0.03456 0.03409 -1.30021 D37 0.97519 -0.00183 0.00000 -0.02432 -0.02409 0.95110 D38 3.02758 -0.00195 0.00000 -0.01227 -0.01214 3.01544 D39 -1.07691 -0.00152 0.00000 -0.03138 -0.03102 -1.10793 D40 -0.97683 0.00116 0.00000 0.01407 0.01401 -0.96282 D41 1.07557 0.00104 0.00000 0.02612 0.02596 1.10152 D42 -3.02892 0.00147 0.00000 0.00701 0.00708 -3.02185 D43 -3.14096 0.00050 0.00000 0.00157 0.00158 -3.13938 D44 -1.08856 0.00038 0.00000 0.01362 0.01352 -1.07504 D45 1.09013 0.00081 0.00000 -0.00549 -0.00536 1.08478 D46 3.12216 0.00003 0.00000 0.00681 0.00698 3.12914 D47 -1.06913 -0.00004 0.00000 0.00585 0.00603 -1.06310 D48 1.02090 -0.00020 0.00000 0.00361 0.00379 1.02469 D49 -1.01415 0.00023 0.00000 -0.00595 -0.00601 -1.02016 D50 1.07775 0.00016 0.00000 -0.00691 -0.00696 1.07079 D51 -3.11540 -0.00000 0.00000 -0.00914 -0.00920 -3.12460 D52 1.05078 -0.00008 0.00000 -0.00260 -0.00273 1.04805 D53 -3.14050 -0.00015 0.00000 -0.00356 -0.00368 3.13900 D54 -1.05047 -0.00031 0.00000 -0.00580 -0.00592 -1.05639 D55 -0.02300 0.00221 0.00000 0.03084 0.03140 0.00841 D56 -2.09533 -0.00015 0.00000 0.00523 0.00548 -2.08985 D57 2.08873 0.00048 0.00000 0.01578 0.01605 2.10479 D58 2.07480 -0.00098 0.00000 -0.02143 -0.02106 2.05374 D59 0.00247 -0.00335 0.00000 -0.04703 -0.04698 -0.04451 D60 -2.09665 -0.00272 0.00000 -0.03649 -0.03641 -2.13306 D61 -2.13051 0.00514 0.00000 0.04387 0.04395 -2.08656 D62 2.08034 0.00277 0.00000 0.01826 0.01803 2.09837 D63 -0.01878 0.00340 0.00000 0.02880 0.02859 0.00982 D64 2.95955 -0.00203 0.00000 -0.02491 -0.02488 2.93466 D65 -1.31403 -0.00056 0.00000 -0.00307 -0.00429 -1.31832 D66 0.81901 0.00268 0.00000 0.03089 0.03208 0.85108 D67 1.28934 -0.00383 0.00000 -0.04503 -0.04502 1.24432 D68 -0.61808 -0.00063 0.00000 -0.01082 -0.01070 -0.62877 D69 -2.80537 -0.00167 0.00000 -0.01637 -0.01629 -2.82166 D70 -2.91681 -0.00152 0.00000 -0.01864 -0.01857 -2.93538 D71 1.45895 0.00169 0.00000 0.01557 0.01575 1.47470 D72 -0.72835 0.00065 0.00000 0.01002 0.01016 -0.71818 D73 -0.83420 -0.00056 0.00000 -0.01035 -0.01034 -0.84454 D74 -2.74162 0.00264 0.00000 0.02387 0.02398 -2.71764 D75 1.35427 0.00160 0.00000 0.01831 0.01839 1.37266 D76 -0.97077 0.00093 0.00000 0.01246 0.01235 -0.95842 D77 -3.04908 0.00117 0.00000 0.00568 0.00549 -3.04359 D78 1.10813 -0.00007 0.00000 0.00996 0.00981 1.11793 D79 0.97420 -0.00046 0.00000 -0.00169 -0.00137 0.97283 D80 -1.10411 -0.00023 0.00000 -0.00847 -0.00824 -1.11234 D81 3.05310 -0.00146 0.00000 -0.00419 -0.00392 3.04918 D82 -3.13882 0.00024 0.00000 0.00172 0.00180 -3.13702 D83 1.06606 0.00047 0.00000 -0.00506 -0.00507 1.06099 D84 -1.05992 -0.00076 0.00000 -0.00078 -0.00075 -1.06067 D85 -0.85736 -0.00191 0.00000 -0.02591 -0.02594 -0.88330 D86 1.24873 -0.00140 0.00000 -0.01875 -0.01879 1.22994 D87 -2.95570 -0.00221 0.00000 -0.02998 -0.03001 -2.98572 D88 0.95817 0.00142 0.00000 0.01510 0.01507 0.97324 D89 3.06426 0.00192 0.00000 0.02226 0.02222 3.08648 D90 -1.14017 0.00112 0.00000 0.01103 0.01100 -1.12918 D91 -3.12263 0.00020 0.00000 0.00332 0.00339 -3.11923 D92 -1.01653 0.00070 0.00000 0.01048 0.01054 -1.00599 D93 1.06222 -0.00010 0.00000 -0.00075 -0.00068 1.06154 D94 2.96448 0.00189 0.00000 0.02482 0.02485 2.98933 D95 -1.24015 0.00110 0.00000 0.01383 0.01387 -1.22628 D96 0.86646 0.00167 0.00000 0.02193 0.02194 0.88840 D97 1.14884 -0.00104 0.00000 -0.01024 -0.01028 1.13856 D98 -3.05579 -0.00183 0.00000 -0.02123 -0.02127 -3.07706 D99 -0.94918 -0.00126 0.00000 -0.01313 -0.01320 -0.96237 D100 -1.05381 0.00017 0.00000 -0.00001 0.00002 -1.05379 D101 1.02475 -0.00061 0.00000 -0.01100 -0.01097 1.01378 D102 3.13136 -0.00005 0.00000 -0.00290 -0.00290 3.12847 Item Value Threshold Converged? Maximum Force 0.021257 0.000450 NO RMS Force 0.004942 0.000300 NO Maximum Displacement 0.152330 0.001800 NO RMS Displacement 0.029908 0.001200 NO Predicted change in Energy=-9.364766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007442 -0.013550 -0.021265 2 6 0 0.015622 0.006421 1.537169 3 6 0 1.516832 -0.005119 1.904274 4 6 0 2.072838 1.384578 1.516239 5 6 0 2.075791 1.355529 -0.044734 6 6 0 1.510291 -0.040688 -0.375095 7 6 0 2.113280 -0.908390 0.767297 8 6 0 3.647181 -0.988872 0.736019 9 1 0 4.152287 -0.022078 0.754777 10 1 0 4.023920 -1.561955 1.588749 11 1 0 3.978061 -1.502882 -0.172004 12 6 0 1.607594 -2.356154 0.767419 13 1 0 1.946803 -2.869763 -0.137725 14 1 0 2.006512 -2.908667 1.623721 15 1 0 0.521834 -2.452916 0.801542 16 1 0 1.721080 -0.380210 -1.395091 17 1 0 3.081743 1.490185 -0.455894 18 1 0 1.453786 2.153134 -0.455686 19 1 0 3.092160 1.490227 1.908374 20 8 0 1.266882 2.415127 2.091488 21 1 0 1.722486 3.255857 2.000930 22 6 0 1.802955 -0.393563 3.351878 23 1 0 2.876922 -0.400868 3.564093 24 1 0 1.335980 0.313867 4.043105 25 1 0 1.409567 -1.387905 3.581952 26 1 0 -0.491829 0.875756 1.956276 27 1 0 -0.479485 -0.872603 1.957859 28 1 0 -0.514968 -0.888288 -0.418679 29 1 0 -0.483704 0.863594 -0.449186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558583 0.000000 3 C 2.446636 1.545487 0.000000 4 C 2.929939 2.476265 1.546277 0.000000 5 C 2.480523 2.926910 2.441808 1.561246 0.000000 6 C 1.544179 2.427552 2.279656 2.434129 1.542190 7 C 2.420150 2.414488 1.569829 2.412520 2.405438 8 C 3.843493 3.849763 2.621255 2.953060 2.928320 9 H 4.216878 4.210101 2.875283 2.623473 2.617032 10 H 4.595846 4.304523 2.967960 3.534690 3.869779 11 H 4.243424 4.571673 3.551319 3.849345 3.435890 12 C 2.944538 2.951042 2.613052 3.843209 3.828236 13 H 3.454365 3.848008 3.544124 4.566278 4.228283 14 H 3.883808 3.531129 2.957885 4.295102 4.579509 15 H 2.625285 2.616436 2.863171 4.200329 4.199431 16 H 2.226746 3.414121 3.326893 3.422580 2.227572 17 H 3.449848 3.946512 3.202386 2.217736 1.095046 18 H 2.641052 3.263153 3.198663 2.205084 1.091763 19 H 3.937047 3.435776 2.172035 1.097246 2.205851 20 O 3.456643 2.770340 2.440310 1.429163 2.518039 21 H 4.209474 3.699634 3.268884 1.964525 2.814394 22 C 3.840100 2.578316 1.525881 2.569862 3.830239 23 H 4.608549 3.530062 2.182077 2.833385 4.092721 24 H 4.288511 2.849138 2.170037 2.841555 4.282850 25 H 4.103411 2.840487 2.176742 3.520477 4.595991 26 H 2.225040 1.090367 2.193938 2.651424 3.290424 27 H 2.211787 1.093066 2.177310 3.435730 3.937560 28 H 1.093626 2.215259 3.210032 3.950515 3.447692 29 H 1.092576 2.220287 3.208672 3.266531 2.637535 6 7 8 9 10 6 C 0.000000 7 C 1.556138 0.000000 8 C 2.588422 1.536330 0.000000 9 H 2.873518 2.223344 1.090951 0.000000 10 H 3.534016 2.180017 1.094306 1.755907 0.000000 11 H 2.875613 2.170971 1.094620 1.755579 1.762341 12 C 2.583832 1.533537 2.455679 3.453047 2.672820 13 H 2.872378 2.166509 2.681877 3.710799 3.000915 14 H 3.530836 2.178524 2.676831 3.700244 2.425858 15 H 2.860135 2.217980 3.451886 4.369366 3.698393 16 H 1.095491 2.260248 2.936319 3.265113 3.950050 17 H 2.195350 2.861342 2.808220 2.213307 3.792601 18 H 2.196028 3.362076 4.012898 3.671332 4.958547 19 H 3.171788 2.830835 2.797927 2.177550 3.207204 20 O 3.489169 3.676362 4.369248 4.006535 4.865304 21 H 4.069119 4.360680 4.829304 4.266344 5.355167 22 C 3.755063 2.653565 3.255500 3.521689 3.066993 23 H 4.185046 2.943262 2.989490 3.108423 2.562365 24 H 4.435830 3.581763 4.239764 4.342528 4.094826 25 H 4.181311 2.940651 3.642181 4.169043 3.292111 26 H 3.206812 3.373935 4.700773 4.880319 5.144852 27 H 3.177100 2.853270 4.305321 4.860464 4.570788 28 H 2.195905 2.883510 4.320524 4.889845 5.008502 29 H 2.190714 3.371066 4.679803 4.870970 5.509550 11 12 13 14 15 11 H 0.000000 12 C 2.688811 0.000000 13 H 2.448581 1.094597 0.000000 14 H 3.014609 1.094376 1.762887 0.000000 15 H 3.714279 1.090598 1.756850 1.757258 0.000000 16 H 2.801838 2.931498 2.798177 3.948138 3.249539 17 H 3.137264 4.296967 4.516465 4.983053 4.866449 18 H 4.451841 4.674753 5.057040 5.500115 4.864654 19 H 3.751199 4.277892 4.950543 4.539816 4.835290 20 O 5.274910 4.963301 5.775962 5.395242 5.090864 21 H 5.696916 5.747123 6.492102 6.182582 5.955686 22 C 4.287122 3.251054 4.281307 3.058383 3.519434 23 H 4.047884 3.640841 4.545770 3.288117 4.170015 24 H 5.296066 4.234727 5.290364 4.085066 4.338854 25 H 4.550008 2.983005 4.039867 2.550241 3.106928 26 H 5.492487 4.033138 4.935654 4.546884 3.666195 27 H 4.980290 2.823822 3.777168 3.230694 2.199340 28 H 4.541572 2.840198 3.172616 3.822458 2.238740 29 H 5.058101 4.027460 4.465683 4.972732 3.684382 16 17 18 19 20 16 H 0.000000 17 H 2.496372 0.000000 18 H 2.715099 1.757767 0.000000 19 H 4.036245 2.364291 2.951693 0.000000 20 O 4.491819 3.261655 2.567425 2.054412 0.000000 21 H 4.975334 3.316801 2.706134 2.236520 0.960523 22 C 4.747694 4.436545 4.594032 2.700818 3.124851 23 H 5.092141 4.447283 4.970600 2.522691 3.562389 24 H 5.495819 4.967133 4.861677 3.004175 2.868602 25 H 5.087578 5.232951 5.370609 3.730366 4.087162 26 H 4.207859 4.355055 3.351817 3.636598 2.341155 27 H 4.040695 4.908290 4.326410 4.282763 3.725160 28 H 2.492275 4.312174 3.623205 4.907533 4.515360 29 H 2.702380 3.620093 2.327407 4.328690 3.453523 21 22 23 24 25 21 H 0.000000 22 C 3.892275 0.000000 23 H 4.140995 1.094757 0.000000 24 H 3.602107 1.093764 1.764880 0.000000 25 H 4.915494 1.093802 1.768528 1.764683 0.000000 26 H 3.251164 2.970675 3.945038 2.830452 3.373765 27 H 4.679179 2.717039 3.750732 3.008634 2.543960 28 H 5.294776 4.453607 5.254042 4.977821 4.467493 29 H 4.073483 4.610568 5.385078 4.877922 4.990370 26 27 28 29 26 H 0.000000 27 H 1.748403 0.000000 28 H 2.958513 2.376854 0.000000 29 H 2.405506 2.967871 1.752427 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 -0.004760 -1.602958 -1.179516 2 6 0 0.438671 -0.166306 -1.590105 3 6 0 0.198575 0.677956 -0.318057 4 6 0 1.271550 0.241016 0.706042 5 6 0 0.816478 -1.192511 1.124848 6 6 0 -0.457133 -1.420261 0.285567 7 6 0 -1.089443 0.001554 0.271734 8 6 0 -1.510309 0.502420 1.661811 9 1 0 -0.710824 0.504461 2.404101 10 1 0 -1.896316 1.524876 1.606246 11 1 0 -2.312825 -0.126154 2.060628 12 6 0 -2.334012 0.108591 -0.617832 13 1 0 -3.137195 -0.514612 -0.212050 14 1 0 -2.704651 1.137850 -0.647993 15 1 0 -2.176779 -0.205529 -1.650309 16 1 0 -1.100526 -2.225727 0.656199 17 1 0 0.609068 -1.260223 2.197938 18 1 0 1.587513 -1.932530 0.901638 19 1 0 1.253895 0.924402 1.564308 20 8 0 2.571033 0.304640 0.114601 21 1 0 3.233427 0.213309 0.804163 22 6 0 0.168180 2.183562 -0.564108 23 1 0 -0.016491 2.740859 0.359910 24 1 0 1.122376 2.529558 -0.971682 25 1 0 -0.613538 2.453802 -1.279854 26 1 0 1.478888 -0.115846 -1.913062 27 1 0 -0.160551 0.223653 -2.416942 28 1 0 -0.817878 -1.977709 -1.807544 29 1 0 0.807366 -2.329941 -1.254808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4826279 1.1130580 1.0437841 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 715.5322653287 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= 3.16D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262137/Gau-2132.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998963 -0.038375 0.010798 0.021974 Ang= -5.22 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) = -467.260624781 A.U. after 11 cycles NFock= 11 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 -0.001716522 -0.000393309 -0.001116619 2 6 -0.004710237 -0.000736038 0.000655035 3 6 -0.000424749 -0.000821451 0.003731779 4 6 0.004082466 0.000665821 -0.001756493 5 6 0.001091138 0.001392731 -0.002735657 6 6 -0.000716350 0.001688264 0.000832484 7 6 0.002532816 -0.002429030 -0.002264236 8 6 0.003537702 0.000923912 0.000670303 9 1 -0.001093502 -0.000675401 -0.000037534 10 1 -0.000567823 -0.000119752 -0.000635748 11 1 -0.000365470 -0.000298388 0.000675360 12 6 -0.002395159 -0.002951761 0.001018572 13 1 0.000459129 0.000197306 0.000638856 14 1 0.000299925 0.000332640 -0.000713897 15 1 0.000985573 0.001084525 -0.000047246 16 1 0.000229624 0.000351552 0.002523610 17 1 -0.001403706 0.000125950 0.001912773 18 1 -0.000564826 0.000464764 0.001216694 19 1 -0.001381735 0.000062853 -0.001057433 20 8 -0.001576694 -0.000771544 0.000571793 21 1 0.001301569 0.001262867 -0.000568713 22 6 -0.000101100 -0.000107700 -0.001398300 23 1 -0.000552467 0.000071023 -0.000366065 24 1 0.000203608 -0.000150208 -0.001104311 25 1 0.000071752 0.000441726 -0.000211275 26 1 0.001377242 -0.000178987 -0.001361836 27 1 0.000466796 0.000068034 -0.001152147 28 1 0.000687017 0.000636522 0.001256909 29 1 0.000243981 -0.000136921 0.000823342 ------------------------------------------------------------------- Cartesian Forces: Max 0.004710237 RMS 0.001386486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003057310 RMS 0.000686534 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= -8.63D-03 DEPred=-9.36D-03 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2036D-01 Trust test= 9.22D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00293 0.00391 0.00643 Eigenvalues --- 0.01592 0.01719 0.02201 0.02628 0.02884 Eigenvalues --- 0.03512 0.03721 0.04079 0.04220 0.04234 Eigenvalues --- 0.04640 0.05042 0.05066 0.05086 0.05173 Eigenvalues --- 0.05229 0.05439 0.05504 0.05519 0.05544 Eigenvalues --- 0.05606 0.05942 0.06149 0.06752 0.06767 Eigenvalues --- 0.06878 0.06995 0.07503 0.08081 0.09060 Eigenvalues --- 0.09093 0.10573 0.11155 0.12149 0.13489 Eigenvalues --- 0.15854 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16133 Eigenvalues --- 0.17279 0.21333 0.23603 0.24995 0.25477 Eigenvalues --- 0.25837 0.27340 0.27947 0.28198 0.28238 Eigenvalues --- 0.28738 0.29118 0.30946 0.31921 0.32016 Eigenvalues --- 0.32054 0.32063 0.32109 0.32144 0.32173 Eigenvalues --- 0.32209 0.32221 0.32233 0.32233 0.32259 Eigenvalues --- 0.32273 0.32549 0.32595 0.32654 0.44303 Eigenvalues --- 0.59042 RFO step: Lambda=-7.95250007D-04 EMin= 2.29992656D-03 Quartic linear search produced a step of 0.00329. Iteration 1 RMS(Cart)= 0.02257885 RMS(Int)= 0.00028241 Iteration 2 RMS(Cart)= 0.00037537 RMS(Int)= 0.00007469 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94530 -0.00164 0.00011 -0.00451 -0.00437 2.94093 R2 2.91807 0.00110 -0.00000 0.00088 0.00091 2.91898 R3 2.06665 -0.00129 -0.00013 -0.00595 -0.00609 2.06056 R4 2.06467 -0.00054 -0.00014 -0.00370 -0.00384 2.06083 R5 2.92055 0.00235 -0.00002 0.01103 0.01100 2.93154 R6 2.06049 -0.00131 -0.00015 -0.00617 -0.00632 2.05418 R7 2.06560 -0.00071 -0.00013 -0.00411 -0.00424 2.06135 R8 2.92204 0.00244 -0.00003 0.00857 0.00852 2.93056 R9 2.96655 0.00083 0.00011 0.00507 0.00513 2.97168 R10 2.88350 -0.00306 -0.00002 -0.01056 -0.01058 2.87292 R11 2.95033 -0.00179 0.00012 -0.00658 -0.00640 2.94392 R12 2.07349 -0.00166 -0.00012 -0.00691 -0.00703 2.06647 R13 2.70073 0.00051 0.00013 0.00306 0.00320 2.70393 R14 2.91432 0.00096 -0.00002 0.00215 0.00217 2.91649 R15 2.06934 -0.00199 -0.00012 -0.00799 -0.00811 2.06123 R16 2.06313 0.00020 -0.00014 -0.00141 -0.00156 2.06158 R17 2.94067 0.00128 0.00005 0.00827 0.00824 2.94892 R18 2.07018 -0.00241 -0.00013 -0.00940 -0.00953 2.06065 R19 2.90324 0.00150 -0.00004 0.00471 0.00467 2.90791 R20 2.89797 0.00148 -0.00006 0.00439 0.00433 2.90229 R21 2.06160 -0.00111 -0.00012 -0.00509 -0.00521 2.05639 R22 2.06794 -0.00063 -0.00012 -0.00365 -0.00377 2.06417 R23 2.06853 -0.00053 -0.00012 -0.00333 -0.00345 2.06508 R24 2.06849 -0.00048 -0.00012 -0.00319 -0.00331 2.06518 R25 2.06807 -0.00062 -0.00012 -0.00361 -0.00373 2.06434 R26 2.06093 -0.00108 -0.00012 -0.00503 -0.00515 2.05578 R27 1.81513 0.00178 0.00011 0.00463 0.00474 1.81987 R28 2.06879 -0.00061 -0.00011 -0.00352 -0.00363 2.06516 R29 2.06691 -0.00088 -0.00012 -0.00448 -0.00461 2.06231 R30 2.06699 -0.00047 -0.00012 -0.00318 -0.00330 2.06369 A1 1.79695 0.00035 0.00003 -0.00355 -0.00363 1.79332 A2 1.95639 -0.00055 0.00002 -0.00435 -0.00421 1.95218 A3 1.96459 -0.00036 0.00001 -0.00440 -0.00444 1.96015 A4 1.94720 0.00027 0.00002 0.00442 0.00442 1.95161 A5 1.94106 -0.00012 -0.00006 0.00140 0.00139 1.94245 A6 1.85988 0.00039 -0.00001 0.00619 0.00613 1.86602 A7 1.81575 -0.00035 0.00007 0.00055 0.00046 1.81621 A8 1.97372 -0.00045 0.00003 -0.00567 -0.00564 1.96808 A9 1.95212 -0.00008 0.00003 -0.00470 -0.00459 1.94753 A10 1.94627 0.00006 -0.00009 -0.00438 -0.00447 1.94180 A11 1.92043 0.00024 -0.00007 0.00221 0.00222 1.92264 A12 1.85712 0.00056 0.00003 0.01151 0.01152 1.86864 A13 1.85767 -0.00012 -0.00008 0.00806 0.00791 1.86558 A14 1.77350 0.00039 -0.00007 0.00402 0.00401 1.77751 A15 1.99258 -0.00003 0.00006 -0.00032 -0.00026 1.99232 A16 1.77088 -0.00016 -0.00006 -0.00726 -0.00749 1.76340 A17 1.98170 0.00036 0.00002 -0.00125 -0.00112 1.98058 A18 2.05940 -0.00043 0.00011 -0.00246 -0.00237 2.05703 A19 1.80787 0.00029 0.00003 0.00205 0.00170 1.80958 A20 1.90805 0.00025 -0.00014 0.00330 0.00321 1.91125 A21 1.92227 0.00017 -0.00013 0.00073 0.00080 1.92307 A22 1.93623 0.00004 -0.00005 -0.00371 -0.00362 1.93261 A23 2.00085 -0.00072 0.00017 -0.00188 -0.00166 1.99919 A24 1.88663 0.00002 0.00010 -0.00010 -0.00010 1.88653 A25 1.80321 -0.00022 0.00007 -0.00402 -0.00434 1.79887 A26 1.95504 -0.00073 0.00003 -0.01019 -0.01004 1.94499 A27 1.94086 -0.00050 -0.00012 -0.00964 -0.00961 1.93125 A28 1.94738 0.00048 0.00003 0.00760 0.00774 1.95513 A29 1.95182 0.00063 -0.00003 0.00801 0.00798 1.95980 A30 1.86733 0.00032 0.00002 0.00767 0.00748 1.87481 A31 1.86698 0.00004 0.00002 -0.00153 -0.00158 1.86540 A32 1.79128 0.00032 -0.00006 0.00147 0.00138 1.79266 A33 1.98893 0.00001 0.00004 -0.00010 -0.00007 1.98887 A34 1.77774 0.00076 -0.00012 0.01468 0.01445 1.79219 A35 1.99269 -0.00028 0.00005 -0.00282 -0.00265 1.99004 A36 2.02212 -0.00070 0.00006 -0.00975 -0.00966 2.01246 A37 1.63447 -0.00116 0.00014 -0.00993 -0.00987 1.62461 A38 2.00891 0.00031 -0.00004 -0.00203 -0.00200 2.00691 A39 2.00189 -0.00002 -0.00006 -0.00779 -0.00779 1.99410 A40 1.98356 0.00064 -0.00002 0.00941 0.00933 1.99289 A41 1.98089 0.00061 -0.00003 0.00509 0.00504 1.98593 A42 1.85436 -0.00034 0.00002 0.00437 0.00427 1.85863 A43 1.99928 -0.00067 -0.00005 -0.00361 -0.00366 1.99561 A44 1.93403 -0.00035 -0.00000 -0.00308 -0.00309 1.93094 A45 1.92121 -0.00010 -0.00002 -0.00128 -0.00130 1.91991 A46 1.86638 0.00067 0.00005 0.00571 0.00576 1.87214 A47 1.86549 0.00058 0.00005 0.00587 0.00592 1.87141 A48 1.87174 -0.00005 -0.00002 -0.00325 -0.00328 1.86847 A49 1.91848 -0.00003 -0.00003 -0.00097 -0.00100 1.91748 A50 1.93530 -0.00006 0.00000 -0.00088 -0.00088 1.93443 A51 1.99550 -0.00121 -0.00006 -0.00743 -0.00749 1.98801 A52 1.87253 -0.00017 -0.00002 -0.00328 -0.00330 1.86923 A53 1.86791 0.00077 0.00006 0.00662 0.00668 1.87459 A54 1.86881 0.00078 0.00005 0.00644 0.00649 1.87530 A55 1.90256 -0.00121 0.00009 -0.00628 -0.00618 1.89638 A56 1.94932 -0.00018 0.00002 -0.00071 -0.00070 1.94863 A57 1.93354 -0.00096 0.00002 -0.00642 -0.00640 1.92714 A58 1.94286 0.00006 0.00000 0.00098 0.00097 1.94383 A59 1.87617 0.00049 -0.00002 0.00164 0.00161 1.87777 A60 1.88177 0.00020 -0.00000 0.00249 0.00249 1.88426 A61 1.87705 0.00045 -0.00002 0.00237 0.00236 1.87941 D1 0.00419 -0.00013 -0.00004 -0.02094 -0.02092 -0.01673 D2 2.11885 -0.00053 -0.00009 -0.02904 -0.02913 2.08973 D3 -2.06800 -0.00017 -0.00001 -0.02153 -0.02151 -2.08951 D4 2.09912 0.00013 0.00000 -0.02000 -0.01994 2.07918 D5 -2.06939 -0.00027 -0.00005 -0.02809 -0.02815 -2.09755 D6 0.02694 0.00008 0.00003 -0.02058 -0.02054 0.00640 D7 -2.08755 -0.00002 0.00000 -0.01823 -0.01816 -2.10571 D8 0.02712 -0.00042 -0.00004 -0.02632 -0.02637 0.00075 D9 2.12345 -0.00007 0.00004 -0.01881 -0.01875 2.10470 D10 -1.25084 -0.00044 0.00013 0.00630 0.00661 -1.24423 D11 0.61267 0.00052 -0.00003 0.02245 0.02246 0.63514 D12 2.81292 -0.00012 0.00002 0.01127 0.01137 2.82429 D13 2.93108 -0.00013 0.00008 0.01135 0.01157 2.94265 D14 -1.48859 0.00083 -0.00007 0.02750 0.02742 -1.46117 D15 0.71166 0.00019 -0.00002 0.01633 0.01632 0.72799 D16 0.85707 -0.00072 0.00012 -0.00030 -0.00008 0.85699 D17 2.72058 0.00024 -0.00003 0.01585 0.01577 2.73636 D18 -1.36235 -0.00040 0.00002 0.00467 0.00468 -1.35767 D19 1.23554 -0.00048 -0.00000 0.00786 0.00770 1.24325 D20 -0.61092 -0.00041 0.00012 0.01187 0.01199 -0.59893 D21 -2.84722 -0.00014 0.00000 0.01221 0.01219 -2.83503 D22 -0.89736 0.00024 -0.00004 0.01672 0.01660 -0.88076 D23 -2.74383 0.00031 0.00009 0.02074 0.02089 -2.72294 D24 1.30306 0.00059 -0.00003 0.02108 0.02109 1.32415 D25 -2.95388 -0.00065 0.00003 0.00375 0.00367 -2.95021 D26 1.48284 -0.00058 0.00015 0.00776 0.00795 1.49079 D27 -0.75346 -0.00030 0.00004 0.00811 0.00816 -0.74530 D28 -1.24095 0.00051 -0.00002 0.03563 0.03571 -1.20524 D29 2.97726 0.00019 0.00009 0.03731 0.03751 3.01477 D30 0.90677 -0.00008 0.00014 0.03499 0.03518 0.94195 D31 0.60739 0.00084 -0.00015 0.03972 0.03961 0.64701 D32 -1.45758 0.00052 -0.00004 0.04140 0.04141 -1.41617 D33 2.75511 0.00024 0.00001 0.03908 0.03908 2.79419 D34 2.83526 0.00040 -0.00005 0.03079 0.03079 2.86605 D35 0.77028 0.00008 0.00006 0.03247 0.03259 0.80287 D36 -1.30021 -0.00019 0.00011 0.03015 0.03026 -1.26995 D37 0.95110 0.00002 -0.00008 -0.00419 -0.00424 0.94687 D38 3.01544 0.00019 -0.00004 0.00036 0.00029 3.01573 D39 -1.10793 -0.00003 -0.00010 -0.00205 -0.00219 -1.11012 D40 -0.96282 0.00008 0.00005 -0.01180 -0.01158 -0.97440 D41 1.10152 0.00025 0.00009 -0.00724 -0.00705 1.09447 D42 -3.02185 0.00003 0.00002 -0.00965 -0.00954 -3.03139 D43 -3.13938 0.00001 0.00001 -0.00295 -0.00288 3.14093 D44 -1.07504 0.00018 0.00004 0.00160 0.00165 -1.07339 D45 1.08478 -0.00003 -0.00002 -0.00080 -0.00083 1.08395 D46 3.12914 0.00010 0.00002 -0.00761 -0.00756 3.12157 D47 -1.06310 -0.00005 0.00002 -0.01034 -0.01030 -1.07339 D48 1.02469 -0.00008 0.00001 -0.01098 -0.01094 1.01375 D49 -1.02016 0.00019 -0.00002 0.00206 0.00206 -1.01810 D50 1.07079 0.00004 -0.00002 -0.00068 -0.00068 1.07012 D51 -3.12460 0.00002 -0.00003 -0.00131 -0.00132 -3.12592 D52 1.04805 -0.00007 -0.00001 -0.01093 -0.01099 1.03706 D53 3.13900 -0.00022 -0.00001 -0.01367 -0.01372 3.12528 D54 -1.05639 -0.00024 -0.00002 -0.01431 -0.01437 -1.07076 D55 0.00841 -0.00044 0.00010 -0.04348 -0.04326 -0.03485 D56 -2.08985 -0.00050 0.00002 -0.04492 -0.04480 -2.13465 D57 2.10479 -0.00008 0.00005 -0.04117 -0.04110 2.06369 D58 2.05374 0.00004 -0.00007 -0.04023 -0.04026 2.01348 D59 -0.04451 -0.00003 -0.00015 -0.04167 -0.04181 -0.08632 D60 -2.13306 0.00039 -0.00012 -0.03792 -0.03811 -2.17117 D61 -2.08656 -0.00045 0.00014 -0.04471 -0.04448 -2.13104 D62 2.09837 -0.00052 0.00006 -0.04616 -0.04602 2.05235 D63 0.00982 -0.00009 0.00009 -0.04241 -0.04232 -0.03251 D64 2.93466 0.00019 -0.00008 0.00459 0.00465 2.93932 D65 -1.31832 0.00022 -0.00001 0.00650 0.00632 -1.31201 D66 0.85108 -0.00022 0.00011 0.00022 0.00035 0.85143 D67 1.24432 0.00051 -0.00015 0.03763 0.03745 1.28178 D68 -0.62877 -0.00014 -0.00004 0.03085 0.03085 -0.59792 D69 -2.82166 0.00036 -0.00005 0.03426 0.03422 -2.78744 D70 -2.93538 -0.00024 -0.00006 0.02697 0.02681 -2.90857 D71 1.47470 -0.00090 0.00005 0.02019 0.02021 1.49492 D72 -0.71818 -0.00040 0.00003 0.02360 0.02358 -0.69460 D73 -0.84454 0.00093 -0.00003 0.04748 0.04750 -0.79705 D74 -2.71764 0.00027 0.00008 0.04070 0.04090 -2.67674 D75 1.37266 0.00077 0.00006 0.04410 0.04426 1.41692 D76 -0.95842 -0.00012 0.00004 -0.01173 -0.01169 -0.97011 D77 -3.04359 -0.00005 0.00002 -0.00709 -0.00702 -3.05061 D78 1.11793 -0.00057 0.00003 -0.02426 -0.02422 1.09371 D79 0.97283 0.00026 -0.00000 -0.00824 -0.00828 0.96455 D80 -1.11234 0.00033 -0.00003 -0.00359 -0.00361 -1.11596 D81 3.04918 -0.00019 -0.00001 -0.02077 -0.02082 3.02836 D82 -3.13702 0.00005 0.00001 -0.00676 -0.00678 3.13938 D83 1.06099 0.00012 -0.00002 -0.00211 -0.00211 1.05888 D84 -1.06067 -0.00040 -0.00000 -0.01929 -0.01932 -1.07999 D85 -0.88330 0.00027 -0.00009 -0.01119 -0.01123 -0.89453 D86 1.22994 0.00039 -0.00006 -0.00864 -0.00865 1.22129 D87 -2.98572 0.00005 -0.00010 -0.01537 -0.01542 -3.00113 D88 0.97324 -0.00061 0.00005 -0.01905 -0.01907 0.95417 D89 3.08648 -0.00049 0.00007 -0.01649 -0.01649 3.06999 D90 -1.12918 -0.00083 0.00004 -0.02322 -0.02326 -1.15243 D91 -3.11923 0.00034 0.00001 -0.00295 -0.00292 -3.12216 D92 -1.00599 0.00046 0.00003 -0.00040 -0.00034 -1.00634 D93 1.06154 0.00012 -0.00000 -0.00713 -0.00711 1.05443 D94 2.98933 -0.00024 0.00008 0.00811 0.00816 2.99749 D95 -1.22628 -0.00051 0.00005 0.00291 0.00292 -1.22336 D96 0.88840 -0.00039 0.00007 0.00535 0.00539 0.89379 D97 1.13856 0.00085 -0.00003 0.02197 0.02197 1.16052 D98 -3.07706 0.00059 -0.00007 0.01677 0.01673 -3.06033 D99 -0.96237 0.00070 -0.00004 0.01921 0.01919 -0.94318 D100 -1.05379 -0.00012 0.00000 0.00327 0.00327 -1.05052 D101 1.01378 -0.00038 -0.00004 -0.00194 -0.00197 1.01182 D102 3.12847 -0.00027 -0.00001 0.00050 0.00050 3.12897 Item Value Threshold Converged? Maximum Force 0.003057 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.122679 0.001800 NO RMS Displacement 0.022571 0.001200 NO Predicted change in Energy=-4.211469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003288 -0.029813 -0.028850 2 6 0 0.007920 0.006651 1.526988 3 6 0 1.513690 -0.007148 1.899839 4 6 0 2.086649 1.380708 1.511877 5 6 0 2.049083 1.372582 -0.045506 6 6 0 1.508837 -0.035253 -0.374192 7 6 0 2.119113 -0.910885 0.764222 8 6 0 3.655844 -0.988315 0.744995 9 1 0 4.153852 -0.020838 0.757085 10 1 0 4.023606 -1.553018 1.604647 11 1 0 3.992432 -1.514327 -0.151787 12 6 0 1.609636 -2.359725 0.772007 13 1 0 1.957235 -2.880396 -0.123757 14 1 0 2.002357 -2.905059 1.633243 15 1 0 0.525481 -2.445634 0.798263 16 1 0 1.729203 -0.369636 -1.388442 17 1 0 3.040276 1.539445 -0.469107 18 1 0 1.397019 2.163542 -0.418794 19 1 0 3.115063 1.465336 1.873824 20 8 0 1.314714 2.420941 2.119643 21 1 0 1.787405 3.253977 2.019427 22 6 0 1.793720 -0.396269 3.342556 23 1 0 2.865585 -0.412343 3.555002 24 1 0 1.332744 0.318787 4.026067 25 1 0 1.389722 -1.384116 3.573926 26 1 0 -0.489479 0.885825 1.928572 27 1 0 -0.492198 -0.865449 1.950324 28 1 0 -0.503734 -0.915637 -0.412548 29 1 0 -0.499202 0.835871 -0.461721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556273 0.000000 3 C 2.449830 1.551306 0.000000 4 C 2.950221 2.491863 1.550788 0.000000 5 C 2.480376 2.916308 2.444313 1.557857 0.000000 6 C 1.544658 2.422601 2.274210 2.428182 1.543340 7 C 2.425277 2.425040 1.572546 2.410693 2.423795 8 C 3.854702 3.861194 2.623962 2.943255 2.963175 9 H 4.224329 4.216902 2.876896 2.609094 2.648741 10 H 4.599067 4.308634 2.962521 3.516697 3.896265 11 H 4.258187 4.583448 3.553156 3.844608 3.481687 12 C 2.941125 2.955542 2.610715 3.842628 3.845979 13 H 3.457274 3.854845 3.542207 4.566077 4.254689 14 H 3.876322 3.530881 2.950891 4.288314 4.595497 15 H 2.606337 2.610098 2.852410 4.193732 4.196675 16 H 2.223229 3.406485 3.315212 3.406365 2.222863 17 H 3.446693 3.940690 3.214704 2.204291 1.090754 18 H 2.627803 3.219914 3.178296 2.194518 1.090940 19 H 3.941926 3.449985 2.175611 1.093528 2.197441 20 O 3.513126 2.808514 2.446124 1.430856 2.515199 21 H 4.261665 3.735531 3.274776 1.963744 2.805722 22 C 3.834882 2.578316 1.520285 2.568043 3.830536 23 H 4.602507 3.529114 2.175171 2.827743 4.100767 24 H 4.281510 2.845696 2.158662 2.831466 4.266302 25 H 4.091007 2.834354 2.171170 3.518808 4.597220 26 H 2.216464 1.087025 2.193380 2.656122 3.252417 27 H 2.204751 1.090820 2.182388 3.447885 3.930678 28 H 1.090403 2.207760 3.200388 3.960643 3.447830 29 H 1.090542 2.213536 3.215490 3.298266 2.637242 6 7 8 9 10 6 C 0.000000 7 C 1.560499 0.000000 8 C 2.602027 1.538800 0.000000 9 H 2.876821 2.220900 1.088196 0.000000 10 H 3.541677 2.178472 1.092310 1.755819 0.000000 11 H 2.899201 2.170838 1.092794 1.755738 1.757137 12 C 2.593667 1.535828 2.463425 3.455959 2.677931 13 H 2.891128 2.166492 2.687001 3.711884 3.003199 14 H 3.536828 2.178431 2.682706 3.703420 2.431929 15 H 2.855098 2.212754 3.453374 4.364220 3.699176 16 H 1.090447 2.253651 2.940453 3.256359 3.952627 17 H 2.198632 2.893744 2.870982 2.275540 3.851067 18 H 2.202088 3.372395 4.048567 3.708684 4.980571 19 H 3.144090 2.805273 2.754469 2.129530 3.163600 20 O 3.505679 3.685822 4.358162 3.984916 4.836907 21 H 4.077505 4.362527 4.807523 4.232965 5.317879 22 C 3.745091 2.649248 3.250438 3.520771 3.054633 23 H 4.173911 2.931589 2.975297 3.105036 2.538904 24 H 4.417990 3.573527 4.227380 4.331309 4.075250 25 H 4.173879 2.941155 3.646206 4.175349 3.293012 26 H 3.185024 3.374705 4.700740 4.873905 5.140119 27 H 3.177538 2.868423 4.321362 4.870624 4.580909 28 H 2.197041 2.874741 4.318249 4.884856 4.997213 29 H 2.190602 3.377820 4.695553 4.885729 5.516562 11 12 13 14 15 11 H 0.000000 12 C 2.691804 0.000000 13 H 2.451317 1.092848 0.000000 14 H 3.013448 1.092404 1.757753 0.000000 15 H 3.713446 1.087871 1.757572 1.757677 0.000000 16 H 2.821673 2.939777 2.820522 3.953930 3.246597 17 H 3.214469 4.334815 4.563687 5.025014 4.879680 18 H 4.509344 4.682218 5.083523 5.501637 4.846165 19 H 3.708270 4.255749 4.921004 4.516231 4.812323 20 O 5.274078 4.975729 5.792224 5.392190 5.104164 21 H 5.684456 5.753374 6.500201 6.174874 5.963998 22 C 4.277244 3.239872 4.267663 3.042910 3.504534 23 H 4.027957 3.621432 4.522130 3.263733 4.148491 24 H 5.280976 4.223743 5.276912 4.070279 4.325786 25 H 4.546646 2.975051 4.029117 2.540638 3.094841 26 H 5.493282 4.034542 4.937903 4.546127 3.661470 27 H 4.995180 2.835314 3.789664 3.237801 2.204519 28 H 4.543339 2.820442 3.162285 3.797836 2.205955 29 H 5.078805 4.022576 4.467544 4.963993 3.661395 16 17 18 19 20 16 H 0.000000 17 H 2.491722 0.000000 18 H 2.732683 1.758500 0.000000 19 H 3.991254 2.345296 2.948774 0.000000 20 O 4.501753 3.233609 2.552781 2.053014 0.000000 21 H 4.974689 3.271408 2.699328 2.232289 0.963031 22 C 4.731513 4.453051 4.567030 2.714534 3.108318 23 H 5.072556 4.475874 4.958117 2.532642 3.534538 24 H 5.472478 4.961074 4.812904 3.020494 2.837927 25 H 5.076368 5.255250 5.341138 3.739856 4.074191 26 H 4.183457 4.316857 3.271325 3.651240 2.376595 27 H 4.040769 4.910757 4.284466 4.295433 3.754192 28 H 2.497296 4.311685 3.618597 4.898185 4.566344 29 H 2.697748 3.608736 2.315212 4.349012 3.530747 21 22 23 24 25 21 H 0.000000 22 C 3.882655 0.000000 23 H 4.118539 1.092833 0.000000 24 H 3.584503 1.091326 1.762400 0.000000 25 H 4.907803 1.092057 1.767165 1.762827 0.000000 26 H 3.286427 2.975923 3.948034 2.835757 3.375089 27 H 4.708613 2.717326 3.749000 3.006915 2.539040 28 H 5.343173 4.432702 5.229442 4.959613 4.438088 29 H 4.151132 4.609575 5.386454 4.874796 4.978235 26 27 28 29 26 H 0.000000 27 H 1.751411 0.000000 28 H 2.954033 2.363434 0.000000 29 H 2.390834 2.951695 1.752204 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 -0.046692 -1.661287 -1.114425 2 6 0 0.412898 -0.253622 -1.593215 3 6 0 0.194791 0.655373 -0.355188 4 6 0 1.275926 0.265581 0.686037 5 6 0 0.849267 -1.161088 1.143743 6 6 0 -0.453667 -1.405968 0.353619 7 6 0 -1.089258 0.017855 0.291102 8 6 0 -1.480907 0.594181 1.663095 9 1 0 -0.669958 0.616170 2.388386 10 1 0 -1.851161 1.616606 1.559660 11 1 0 -2.289660 0.003067 2.099790 12 6 0 -2.344824 0.097565 -0.589788 13 1 0 -3.150525 -0.489446 -0.141927 14 1 0 -2.701533 1.127303 -0.665588 15 1 0 -2.197121 -0.271821 -1.602310 16 1 0 -1.090785 -2.182594 0.777891 17 1 0 0.687754 -1.202321 2.221685 18 1 0 1.623436 -1.890520 0.901381 19 1 0 1.244753 0.966636 1.524699 20 8 0 2.577621 0.336098 0.096150 21 1 0 3.236615 0.271144 0.795391 22 6 0 0.167206 2.141995 -0.672144 23 1 0 -0.008437 2.742108 0.224126 24 1 0 1.120582 2.458004 -1.098998 25 1 0 -0.615370 2.380232 -1.395612 26 1 0 1.450709 -0.237315 -1.916179 27 1 0 -0.188685 0.101495 -2.430997 28 1 0 -0.880873 -2.038991 -1.706421 29 1 0 0.750858 -2.402056 -1.181200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4784338 1.1102258 1.0418068 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 715.0632111103 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= 3.25D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262137/Gau-2132.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999724 0.022401 -0.006904 0.001564 Ang= 2.69 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) = -467.260922546 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.000787858 0.000538379 0.000239602 2 6 0.000137212 -0.000398380 -0.000251386 3 6 0.000813580 0.000106109 0.001031208 4 6 -0.001341895 -0.000054674 -0.000249805 5 6 0.000977647 -0.001330437 0.000830092 6 6 -0.001006436 0.000101285 0.000114423 7 6 0.000224904 0.000468731 -0.000487135 8 6 -0.000347592 0.000331252 -0.000349187 9 1 0.000091884 0.000606496 -0.000332003 10 1 -0.000011616 -0.000340188 0.000546722 11 1 0.000075901 -0.000398848 -0.000492960 12 6 -0.000325563 0.000101294 -0.000247000 13 1 0.000244087 -0.000394731 -0.000538752 14 1 0.000415894 -0.000007552 0.000466547 15 1 -0.000383393 0.000101640 0.000046149 16 1 0.000370478 -0.000362917 -0.000902987 17 1 0.000840166 0.000183572 -0.000237700 18 1 -0.000734510 -0.000017601 -0.000031673 19 1 0.000125348 -0.000112923 0.000517720 20 8 -0.000014563 0.000653777 0.000078151 21 1 -0.000326256 -0.000583763 -0.000050469 22 6 -0.000237189 0.000196764 -0.000701394 23 1 0.000586549 -0.000017988 0.000136056 24 1 -0.000256800 0.000516474 0.000507646 25 1 -0.000229432 -0.000557411 0.000166970 26 1 -0.000010404 0.001128970 0.000303687 27 1 -0.000141903 -0.000380247 0.000305291 28 1 -0.000048395 -0.000589590 -0.000128046 29 1 -0.000275561 0.000512506 -0.000289766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341895 RMS 0.000486734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028880 RMS 0.000287205 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= -2.98D-04 DEPred=-4.21D-04 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 8.4853D-01 7.1107D-01 Trust test= 7.07D-01 RLast= 2.37D-01 DXMaxT set to 7.11D-01 ITU= 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00325 0.00390 0.00712 Eigenvalues --- 0.01589 0.01750 0.02201 0.02680 0.02886 Eigenvalues --- 0.03545 0.03715 0.04037 0.04228 0.04278 Eigenvalues --- 0.04609 0.05046 0.05095 0.05104 0.05181 Eigenvalues --- 0.05255 0.05437 0.05516 0.05545 0.05584 Eigenvalues --- 0.05617 0.05974 0.06194 0.06685 0.06723 Eigenvalues --- 0.06845 0.07054 0.07564 0.08028 0.09009 Eigenvalues --- 0.09127 0.10548 0.11066 0.12207 0.13494 Eigenvalues --- 0.15412 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16050 0.16142 Eigenvalues --- 0.17381 0.21031 0.23533 0.25029 0.25511 Eigenvalues --- 0.25847 0.27604 0.27959 0.28169 0.28243 Eigenvalues --- 0.29001 0.29820 0.31679 0.32002 0.32032 Eigenvalues --- 0.32059 0.32094 0.32113 0.32172 0.32207 Eigenvalues --- 0.32220 0.32226 0.32233 0.32259 0.32273 Eigenvalues --- 0.32413 0.32549 0.32600 0.33513 0.44223 Eigenvalues --- 0.59180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.47328846D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89049 0.10951 Iteration 1 RMS(Cart)= 0.01106800 RMS(Int)= 0.00012218 Iteration 2 RMS(Cart)= 0.00013245 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94093 0.00046 0.00048 0.00001 0.00049 2.94142 R2 2.91898 -0.00030 -0.00010 0.00010 -0.00000 2.91898 R3 2.06056 0.00055 0.00067 0.00011 0.00078 2.06134 R4 2.06083 0.00065 0.00042 0.00092 0.00134 2.06217 R5 2.93154 -0.00004 -0.00120 0.00185 0.00065 2.93220 R6 2.05418 0.00103 0.00069 0.00127 0.00196 2.05614 R7 2.06135 0.00049 0.00046 0.00041 0.00087 2.06222 R8 2.93056 -0.00088 -0.00093 -0.00078 -0.00172 2.92885 R9 2.97168 0.00094 -0.00056 0.00477 0.00420 2.97589 R10 2.87292 0.00004 0.00116 -0.00244 -0.00129 2.87164 R11 2.94392 0.00004 0.00070 -0.00115 -0.00044 2.94348 R12 2.06647 0.00028 0.00077 -0.00081 -0.00004 2.06643 R13 2.70393 0.00025 -0.00035 0.00100 0.00065 2.70457 R14 2.91649 -0.00036 -0.00024 0.00004 -0.00019 2.91630 R15 2.06123 0.00088 0.00089 0.00044 0.00132 2.06255 R16 2.06158 0.00044 0.00017 0.00096 0.00113 2.06270 R17 2.94892 -0.00038 -0.00090 -0.00076 -0.00167 2.94725 R18 2.06065 0.00103 0.00104 0.00046 0.00151 2.06215 R19 2.90791 -0.00019 -0.00051 0.00067 0.00016 2.90807 R20 2.90229 0.00020 -0.00047 0.00173 0.00125 2.90355 R21 2.05639 0.00058 0.00057 0.00035 0.00092 2.05731 R22 2.06417 0.00060 0.00041 0.00078 0.00119 2.06536 R23 2.06508 0.00062 0.00038 0.00089 0.00127 2.06635 R24 2.06518 0.00071 0.00036 0.00115 0.00152 2.06670 R25 2.06434 0.00052 0.00041 0.00059 0.00100 2.06534 R26 2.05578 0.00037 0.00056 -0.00014 0.00043 2.05621 R27 1.81987 -0.00066 -0.00052 0.00007 -0.00045 1.81941 R28 2.06516 0.00060 0.00040 0.00079 0.00119 2.06635 R29 2.06231 0.00077 0.00050 0.00098 0.00149 2.06380 R30 2.06369 0.00063 0.00036 0.00095 0.00131 2.06500 A1 1.79332 0.00008 0.00040 0.00105 0.00146 1.79478 A2 1.95218 -0.00001 0.00046 -0.00239 -0.00194 1.95024 A3 1.96015 -0.00001 0.00049 -0.00034 0.00014 1.96029 A4 1.95161 -0.00016 -0.00048 -0.00120 -0.00168 1.94993 A5 1.94245 0.00001 -0.00015 0.00064 0.00048 1.94293 A6 1.86602 0.00008 -0.00067 0.00209 0.00143 1.86745 A7 1.81621 0.00003 -0.00005 -0.00073 -0.00078 1.81543 A8 1.96808 0.00004 0.00062 -0.00268 -0.00208 1.96600 A9 1.94753 0.00006 0.00050 0.00156 0.00207 1.94960 A10 1.94180 -0.00030 0.00049 -0.00495 -0.00446 1.93734 A11 1.92264 0.00003 -0.00024 0.00170 0.00145 1.92409 A12 1.86864 0.00013 -0.00126 0.00487 0.00362 1.87225 A13 1.86558 -0.00027 -0.00087 -0.00659 -0.00746 1.85812 A14 1.77751 -0.00014 -0.00044 0.00248 0.00204 1.77955 A15 1.99232 0.00010 0.00003 0.00017 0.00018 1.99250 A16 1.76340 -0.00005 0.00082 0.00101 0.00183 1.76523 A17 1.98058 -0.00002 0.00012 0.00044 0.00055 1.98114 A18 2.05703 0.00031 0.00026 0.00198 0.00223 2.05926 A19 1.80958 0.00001 -0.00019 0.00024 0.00005 1.80963 A20 1.91125 -0.00016 -0.00035 -0.00105 -0.00140 1.90985 A21 1.92307 -0.00004 -0.00009 -0.00022 -0.00031 1.92276 A22 1.93261 -0.00001 0.00040 0.00197 0.00236 1.93497 A23 1.99919 0.00014 0.00018 -0.00134 -0.00115 1.99804 A24 1.88653 0.00004 0.00001 0.00035 0.00036 1.88689 A25 1.79887 0.00033 0.00048 0.00099 0.00145 1.80033 A26 1.94499 0.00002 0.00110 -0.00080 0.00029 1.94528 A27 1.93125 -0.00025 0.00105 -0.00549 -0.00445 1.92680 A28 1.95513 0.00013 -0.00085 0.00527 0.00442 1.95955 A29 1.95980 -0.00046 -0.00087 -0.00402 -0.00489 1.95491 A30 1.87481 0.00022 -0.00082 0.00365 0.00285 1.87766 A31 1.86540 -0.00028 0.00017 0.00164 0.00181 1.86721 A32 1.79266 0.00025 -0.00015 0.00199 0.00185 1.79451 A33 1.98887 0.00011 0.00001 0.00226 0.00227 1.99114 A34 1.79219 -0.00033 -0.00158 -0.00283 -0.00442 1.78777 A35 1.99004 0.00029 0.00029 -0.00012 0.00016 1.99020 A36 2.01246 -0.00010 0.00106 -0.00297 -0.00192 2.01054 A37 1.62461 0.00014 0.00108 -0.00071 0.00036 1.62497 A38 2.00691 0.00020 0.00022 0.00199 0.00220 2.00911 A39 1.99410 -0.00017 0.00085 -0.00197 -0.00112 1.99298 A40 1.99289 -0.00034 -0.00102 -0.00285 -0.00386 1.98902 A41 1.98593 0.00006 -0.00055 0.00227 0.00173 1.98765 A42 1.85863 0.00010 -0.00047 0.00104 0.00058 1.85921 A43 1.99561 -0.00017 0.00040 -0.00156 -0.00116 1.99445 A44 1.93094 -0.00022 0.00034 -0.00157 -0.00123 1.92971 A45 1.91991 -0.00011 0.00014 -0.00124 -0.00110 1.91881 A46 1.87214 0.00031 -0.00063 0.00357 0.00294 1.87508 A47 1.87141 0.00009 -0.00065 0.00134 0.00069 1.87210 A48 1.86847 0.00014 0.00036 -0.00029 0.00007 1.86854 A49 1.91748 0.00018 0.00011 0.00097 0.00108 1.91857 A50 1.93443 -0.00049 0.00010 -0.00309 -0.00299 1.93144 A51 1.98801 -0.00009 0.00082 -0.00202 -0.00120 1.98681 A52 1.86923 0.00010 0.00036 -0.00064 -0.00028 1.86895 A53 1.87459 0.00005 -0.00073 0.00258 0.00185 1.87644 A54 1.87530 0.00028 -0.00071 0.00243 0.00172 1.87702 A55 1.89638 -0.00011 0.00068 -0.00221 -0.00153 1.89485 A56 1.94863 0.00001 0.00008 -0.00023 -0.00016 1.94847 A57 1.92714 0.00004 0.00070 -0.00141 -0.00071 1.92643 A58 1.94383 0.00004 -0.00011 0.00053 0.00042 1.94425 A59 1.87777 -0.00005 -0.00018 0.00004 -0.00013 1.87764 A60 1.88426 -0.00003 -0.00027 0.00050 0.00023 1.88448 A61 1.87941 -0.00002 -0.00026 0.00062 0.00037 1.87977 D1 -0.01673 0.00020 0.00229 -0.00313 -0.00085 -0.01759 D2 2.08973 -0.00012 0.00319 -0.01104 -0.00786 2.08187 D3 -2.08951 0.00012 0.00236 -0.00551 -0.00316 -2.09267 D4 2.07918 0.00006 0.00218 -0.00512 -0.00294 2.07624 D5 -2.09755 -0.00027 0.00308 -0.01303 -0.00994 -2.10749 D6 0.00640 -0.00002 0.00225 -0.00749 -0.00524 0.00116 D7 -2.10571 0.00015 0.00199 -0.00435 -0.00237 -2.10808 D8 0.00075 -0.00018 0.00289 -0.01226 -0.00938 -0.00863 D9 2.10470 0.00007 0.00205 -0.00673 -0.00467 2.10002 D10 -1.24423 0.00020 -0.00072 0.00378 0.00306 -1.24117 D11 0.63514 -0.00015 -0.00246 0.00200 -0.00047 0.63467 D12 2.82429 -0.00003 -0.00124 0.00104 -0.00020 2.82409 D13 2.94265 0.00025 -0.00127 0.00659 0.00532 2.94797 D14 -1.46117 -0.00011 -0.00300 0.00480 0.00180 -1.45937 D15 0.72799 0.00001 -0.00179 0.00385 0.00206 0.73005 D16 0.85699 0.00024 0.00001 0.00430 0.00431 0.86131 D17 2.73636 -0.00011 -0.00173 0.00252 0.00079 2.73715 D18 -1.35767 0.00001 -0.00051 0.00156 0.00105 -1.35662 D19 1.24325 -0.00001 -0.00084 0.00464 0.00378 1.24703 D20 -0.59893 0.00018 -0.00131 0.00460 0.00329 -0.59564 D21 -2.83503 -0.00017 -0.00134 0.00019 -0.00115 -2.83618 D22 -0.88076 0.00009 -0.00182 0.01094 0.00911 -0.87165 D23 -2.72294 0.00027 -0.00229 0.01091 0.00862 -2.71432 D24 1.32415 -0.00008 -0.00231 0.00650 0.00418 1.32833 D25 -2.95021 0.00009 -0.00040 0.00691 0.00650 -2.94372 D26 1.49079 0.00028 -0.00087 0.00687 0.00600 1.49680 D27 -0.74530 -0.00008 -0.00089 0.00246 0.00157 -0.74373 D28 -1.20524 -0.00029 -0.00391 -0.00969 -0.01361 -1.21884 D29 3.01477 -0.00021 -0.00411 -0.01161 -0.01572 2.99906 D30 0.94195 -0.00013 -0.00385 -0.01126 -0.01511 0.92684 D31 0.64701 -0.00053 -0.00434 -0.00854 -0.01288 0.63412 D32 -1.41617 -0.00046 -0.00453 -0.01046 -0.01499 -1.43116 D33 2.79419 -0.00038 -0.00428 -0.01011 -0.01439 2.77981 D34 2.86605 -0.00019 -0.00337 -0.00516 -0.00853 2.85751 D35 0.80287 -0.00011 -0.00357 -0.00707 -0.01065 0.79223 D36 -1.26995 -0.00004 -0.00331 -0.00672 -0.01004 -1.27999 D37 0.94687 -0.00025 0.00046 -0.00411 -0.00365 0.94322 D38 3.01573 -0.00050 -0.00003 -0.00716 -0.00719 3.00854 D39 -1.11012 -0.00034 0.00024 -0.00572 -0.00547 -1.11559 D40 -0.97440 0.00009 0.00127 0.00188 0.00314 -0.97126 D41 1.09447 -0.00016 0.00077 -0.00117 -0.00040 1.09407 D42 -3.03139 -0.00000 0.00104 0.00027 0.00131 -3.03007 D43 3.14093 -0.00004 0.00032 -0.00064 -0.00033 3.14060 D44 -1.07339 -0.00029 -0.00018 -0.00369 -0.00387 -1.07725 D45 1.08395 -0.00013 0.00009 -0.00225 -0.00215 1.08179 D46 3.12157 0.00014 0.00083 -0.00011 0.00072 3.12230 D47 -1.07339 0.00012 0.00113 -0.00115 -0.00002 -1.07341 D48 1.01375 0.00014 0.00120 -0.00095 0.00025 1.01400 D49 -1.01810 -0.00016 -0.00023 -0.00858 -0.00881 -1.02691 D50 1.07012 -0.00019 0.00007 -0.00962 -0.00955 1.06057 D51 -3.12592 -0.00017 0.00014 -0.00943 -0.00928 -3.13520 D52 1.03706 -0.00000 0.00120 -0.00532 -0.00411 1.03295 D53 3.12528 -0.00003 0.00150 -0.00636 -0.00485 3.12042 D54 -1.07076 -0.00000 0.00157 -0.00616 -0.00459 -1.07535 D55 -0.03485 0.00037 0.00474 0.01059 0.01533 -0.01952 D56 -2.13465 0.00001 0.00491 0.00417 0.00908 -2.12557 D57 2.06369 -0.00010 0.00450 0.00375 0.00825 2.07194 D58 2.01348 0.00019 0.00441 0.01042 0.01483 2.02831 D59 -0.08632 -0.00017 0.00458 0.00400 0.00858 -0.07774 D60 -2.17117 -0.00029 0.00417 0.00358 0.00776 -2.16341 D61 -2.13104 0.00034 0.00487 0.01143 0.01630 -2.11474 D62 2.05235 -0.00002 0.00504 0.00501 0.01005 2.06239 D63 -0.03251 -0.00014 0.00463 0.00459 0.00923 -0.02328 D64 2.93932 -0.00003 -0.00051 0.00376 0.00325 2.94257 D65 -1.31201 0.00004 -0.00069 0.00306 0.00237 -1.30963 D66 0.85143 0.00017 -0.00004 0.00496 0.00492 0.85635 D67 1.28178 -0.00034 -0.00410 -0.00855 -0.01265 1.26913 D68 -0.59792 -0.00039 -0.00338 -0.01017 -0.01355 -0.61147 D69 -2.78744 -0.00021 -0.00375 -0.00439 -0.00814 -2.79558 D70 -2.90857 -0.00005 -0.00294 -0.00627 -0.00920 -2.91777 D71 1.49492 -0.00011 -0.00221 -0.00789 -0.01010 1.48482 D72 -0.69460 0.00008 -0.00258 -0.00212 -0.00469 -0.69929 D73 -0.79705 -0.00001 -0.00520 -0.00063 -0.00584 -0.80288 D74 -2.67674 -0.00006 -0.00448 -0.00225 -0.00673 -2.68348 D75 1.41692 0.00012 -0.00485 0.00353 -0.00132 1.41560 D76 -0.97011 0.00025 0.00128 0.00231 0.00358 -0.96652 D77 -3.05061 0.00005 0.00077 0.00132 0.00208 -3.04852 D78 1.09371 0.00015 0.00265 0.00037 0.00303 1.09674 D79 0.96455 -0.00008 0.00091 0.00379 0.00469 0.96923 D80 -1.11596 -0.00028 0.00040 0.00281 0.00319 -1.11277 D81 3.02836 -0.00018 0.00228 0.00186 0.00413 3.03249 D82 3.13938 -0.00002 0.00074 -0.00021 0.00053 3.13991 D83 1.05888 -0.00021 0.00023 -0.00120 -0.00096 1.05791 D84 -1.07999 -0.00012 0.00212 -0.00215 -0.00002 -1.08001 D85 -0.89453 -0.00019 0.00123 -0.03451 -0.03328 -0.92781 D86 1.22129 -0.00007 0.00095 -0.03215 -0.03120 1.19009 D87 -3.00113 -0.00011 0.00169 -0.03424 -0.03255 -3.03368 D88 0.95417 -0.00010 0.00209 -0.03596 -0.03388 0.92029 D89 3.06999 0.00001 0.00181 -0.03360 -0.03180 3.03819 D90 -1.15243 -0.00002 0.00255 -0.03569 -0.03315 -1.18558 D91 -3.12216 -0.00019 0.00032 -0.03421 -0.03389 3.12714 D92 -1.00634 -0.00007 0.00004 -0.03184 -0.03181 -1.03814 D93 1.05443 -0.00011 0.00078 -0.03393 -0.03316 1.02127 D94 2.99749 0.00002 -0.00089 -0.00105 -0.00195 2.99554 D95 -1.22336 -0.00004 -0.00032 -0.00313 -0.00345 -1.22681 D96 0.89379 -0.00011 -0.00059 -0.00371 -0.00430 0.88949 D97 1.16052 -0.00009 -0.00241 -0.00036 -0.00276 1.15776 D98 -3.06033 -0.00015 -0.00183 -0.00243 -0.00426 -3.06459 D99 -0.94318 -0.00023 -0.00210 -0.00301 -0.00511 -0.94829 D100 -1.05052 0.00023 -0.00036 0.00096 0.00060 -1.04991 D101 1.01182 0.00017 0.00022 -0.00111 -0.00090 1.01092 D102 3.12897 0.00010 -0.00005 -0.00169 -0.00175 3.12722 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.082240 0.001800 NO RMS Displacement 0.011067 0.001200 NO Predicted change in Energy=-7.472748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004271 -0.024377 -0.026590 2 6 0 0.008466 0.010882 1.529538 3 6 0 1.514638 -0.010062 1.901864 4 6 0 2.081746 1.379861 1.516343 5 6 0 2.058710 1.368176 -0.041066 6 6 0 1.509412 -0.035139 -0.373577 7 6 0 2.120044 -0.912484 0.762117 8 6 0 3.656852 -0.987983 0.735798 9 1 0 4.152242 -0.018794 0.713566 10 1 0 4.029808 -1.526371 1.610762 11 1 0 3.987929 -1.541969 -0.146902 12 6 0 1.611340 -2.362300 0.769946 13 1 0 1.955429 -2.882882 -0.128201 14 1 0 2.010850 -2.906558 1.629407 15 1 0 0.527094 -2.447694 0.802739 16 1 0 1.730025 -0.369672 -1.388581 17 1 0 3.054758 1.531638 -0.456327 18 1 0 1.410157 2.161156 -0.417911 19 1 0 3.105323 1.471436 1.890054 20 8 0 1.295777 2.416305 2.113308 21 1 0 1.763141 3.252016 2.012664 22 6 0 1.793527 -0.399843 3.343907 23 1 0 2.866053 -0.420222 3.555891 24 1 0 1.335784 0.318574 4.027327 25 1 0 1.385066 -1.386365 3.576365 26 1 0 -0.479879 0.896997 1.929786 27 1 0 -0.497580 -0.857697 1.954253 28 1 0 -0.504620 -0.910061 -0.409299 29 1 0 -0.496500 0.843236 -0.459379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556532 0.000000 3 C 2.449560 1.551651 0.000000 4 C 2.944219 2.484506 1.549879 0.000000 5 C 2.481961 2.917627 2.443467 1.557624 0.000000 6 C 1.544657 2.424212 2.275585 2.429319 1.543238 7 C 2.426373 2.429054 1.574771 2.413539 2.418734 8 C 3.853715 3.865033 2.627760 2.949050 2.951112 9 H 4.213493 4.223456 2.892937 2.624432 2.622219 10 H 4.598027 4.305919 2.951273 3.500007 3.871972 11 H 4.264632 4.588891 3.558278 3.864842 3.493140 12 C 2.946697 2.962799 2.612204 3.844757 3.843739 13 H 3.462425 3.861688 3.545215 4.570718 4.253205 14 H 3.882738 3.539912 2.951296 4.288497 4.589785 15 H 2.614115 2.615685 2.850504 4.192417 4.197466 16 H 2.225415 3.409399 3.317037 3.409275 2.223498 17 H 3.451279 3.941606 3.210899 2.204816 1.091455 18 H 2.627965 3.221952 3.179066 2.191527 1.091535 19 H 3.940495 3.442923 2.173766 1.093506 2.198929 20 O 3.493434 2.789986 2.445377 1.431199 2.514352 21 H 4.241100 3.717156 3.273406 1.962857 2.802503 22 C 3.834404 2.578192 1.519604 2.567179 3.828088 23 H 4.602244 3.529556 2.174939 2.831111 4.097349 24 H 4.280745 2.845242 2.158143 2.826275 4.263345 25 H 4.091807 2.834930 2.171394 3.518673 4.596422 26 H 2.216018 1.088062 2.191263 2.639321 3.248184 27 H 2.206811 1.091281 2.184090 3.442580 3.933246 28 H 1.090814 2.206917 3.198262 3.954888 3.449148 29 H 1.091252 2.214406 3.216871 3.292233 2.641901 6 7 8 9 10 6 C 0.000000 7 C 1.559617 0.000000 8 C 2.598100 1.538887 0.000000 9 H 2.857744 2.220556 1.088684 0.000000 10 H 3.537481 2.178131 1.092941 1.758619 0.000000 11 H 2.909461 2.170613 1.093467 1.757118 1.758232 12 C 2.594939 1.536492 2.464555 3.457077 2.693462 13 H 2.892884 2.168463 2.689234 3.706421 3.027732 14 H 3.536726 2.177257 2.681193 3.709921 2.445702 15 H 2.858162 2.212693 3.454074 4.364540 3.710895 16 H 1.091244 2.252168 2.933932 3.226341 3.952596 17 H 2.202211 2.886526 2.851696 2.230910 3.817722 18 H 2.198984 3.368036 4.036800 3.681230 4.957412 19 H 3.152892 2.815331 2.772225 2.168167 3.149527 20 O 3.498545 3.685915 4.365935 4.006043 4.824124 21 H 4.069879 4.362832 4.816028 4.253664 5.303988 22 C 3.746120 2.652367 3.258853 3.553510 3.045293 23 H 4.174863 2.933261 2.983394 3.145511 2.522185 24 H 4.418508 3.576613 4.234219 4.362026 4.062188 25 H 4.176519 2.946989 3.659036 4.209886 3.298160 26 H 3.183023 3.375985 4.700139 4.875901 5.129500 27 H 3.181731 2.876829 4.331387 4.885070 4.589374 28 H 2.196154 2.874210 4.316847 4.872530 5.002152 29 H 2.191480 3.379483 4.693841 4.871314 5.512530 11 12 13 14 15 11 H 0.000000 12 C 2.676140 0.000000 13 H 2.435047 1.093650 0.000000 14 H 2.987678 1.092931 1.758641 0.000000 15 H 3.701288 1.088098 1.759595 1.759394 0.000000 16 H 2.830932 2.940049 2.820565 3.952582 3.250707 17 H 3.227012 4.330122 4.561160 5.013743 4.879490 18 H 4.520120 4.681146 5.081690 5.498552 4.848844 19 H 3.742831 4.264288 4.935149 4.520248 4.815507 20 O 5.293785 4.973858 5.791449 5.392436 5.095779 21 H 5.709264 5.752211 6.500558 6.175458 5.956377 22 C 4.278504 3.241867 4.271677 3.044727 3.500726 23 H 4.028349 3.620422 4.523987 3.259537 4.142610 24 H 5.283907 4.227711 5.282205 4.075195 4.324834 25 H 4.545528 2.979872 4.035924 2.548183 3.091203 26 H 5.497499 4.042455 4.945050 4.556423 3.670312 27 H 5.000286 2.848500 3.802004 3.255085 2.214505 28 H 4.544354 2.824341 3.165893 3.803934 2.213094 29 H 5.088904 4.028609 4.472760 4.970995 3.670274 16 17 18 19 20 16 H 0.000000 17 H 2.497798 0.000000 18 H 2.729396 1.761386 0.000000 19 H 4.003819 2.347697 2.945505 0.000000 20 O 4.495938 3.237232 2.546616 2.053552 0.000000 21 H 4.968520 3.274735 2.687428 2.233148 0.962793 22 C 4.733010 4.445571 4.566942 2.708539 3.113329 23 H 5.073550 4.465787 4.957242 2.531923 3.548619 24 H 5.473679 4.952731 4.812565 3.004713 2.839991 25 H 5.079699 5.250259 5.342263 3.737641 4.075391 26 H 4.183262 4.311608 3.268335 3.631148 2.344127 27 H 4.046594 4.913138 4.287202 4.290675 3.736378 28 H 2.498930 4.316629 3.619230 4.897984 4.546393 29 H 2.700365 3.617367 2.318183 4.345987 3.507923 21 22 23 24 25 21 H 0.000000 22 C 3.887056 0.000000 23 H 4.133195 1.093465 0.000000 24 H 3.584213 1.092114 1.763461 0.000000 25 H 4.909448 1.092750 1.768382 1.764259 0.000000 26 H 3.253325 2.974879 3.946460 2.833882 3.376831 27 H 4.690844 2.718444 3.751087 3.007071 2.540687 28 H 5.322738 4.430390 5.227247 4.957851 4.436586 29 H 4.125433 4.610255 5.387530 4.874738 4.979823 26 27 28 29 26 H 0.000000 27 H 1.754955 0.000000 28 H 2.955908 2.364142 0.000000 29 H 2.389828 2.952761 1.754031 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 -0.026378 -1.640543 -1.139839 2 6 0 0.432423 -0.223466 -1.591709 3 6 0 0.194183 0.664942 -0.342071 4 6 0 1.271247 0.260260 0.696337 5 6 0 0.838213 -1.169161 1.138408 6 6 0 -0.452056 -1.411747 0.327272 7 6 0 -1.093494 0.009196 0.283858 8 6 0 -1.498711 0.554466 1.664674 9 1 0 -0.701353 0.533750 2.405635 10 1 0 -1.843147 1.588503 1.583113 11 1 0 -2.330739 -0.030010 2.066902 12 6 0 -2.342708 0.100911 -0.606007 13 1 0 -3.150415 -0.499163 -0.177531 14 1 0 -2.702554 1.131462 -0.660543 15 1 0 -2.182959 -0.245120 -1.625173 16 1 0 -1.091031 -2.197673 0.733285 17 1 0 0.665599 -1.218977 2.214975 18 1 0 1.616652 -1.894705 0.895365 19 1 0 1.241657 0.954712 1.540504 20 8 0 2.574247 0.329919 0.108402 21 1 0 3.230896 0.252127 0.808209 22 6 0 0.164612 2.155710 -0.635218 23 1 0 -0.024731 2.740778 0.268944 24 1 0 1.123180 2.481859 -1.044469 25 1 0 -0.609874 2.403165 -1.365314 26 1 0 1.477144 -0.198200 -1.894693 27 1 0 -0.157969 0.142590 -2.433336 28 1 0 -0.853568 -2.010226 -1.747264 29 1 0 0.775251 -2.377626 -1.210058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4801985 1.1094996 1.0422970 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 715.0976929442 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= 3.24D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262137/Gau-2132.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999957 -0.008286 0.003825 -0.001350 Ang= -1.06 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) = -467.260989440 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 0.000592950 0.000334497 0.000033802 2 6 0.000123472 -0.000512456 -0.000200756 3 6 0.000188514 0.000127473 0.000247472 4 6 -0.000246441 -0.000494417 -0.000256572 5 6 -0.000370060 -0.000039839 0.000334162 6 6 -0.000043129 -0.000010835 0.000208779 7 6 -0.000285707 0.000287708 -0.000275209 8 6 -0.000371203 0.000039404 0.000219811 9 1 0.000066511 0.000164871 -0.000034073 10 1 0.000098935 -0.000106795 0.000191347 11 1 -0.000010272 -0.000042027 -0.000146594 12 6 0.000097169 0.000321020 -0.000009203 13 1 -0.000035285 -0.000050416 -0.000146206 14 1 0.000106702 -0.000056688 0.000208623 15 1 -0.000258461 -0.000001796 0.000080907 16 1 0.000052208 -0.000103563 -0.000507287 17 1 0.000073073 0.000011628 -0.000280645 18 1 -0.000114140 0.000046618 -0.000183171 19 1 0.000410961 0.000051099 0.000289798 20 8 0.000403606 0.000594185 0.000083950 21 1 -0.000227474 -0.000303658 -0.000003624 22 6 -0.000074189 -0.000008679 -0.000191770 23 1 0.000210839 -0.000041196 0.000113479 24 1 -0.000076873 0.000134837 0.000249153 25 1 -0.000051250 -0.000148071 0.000102323 26 1 -0.000017069 0.000082671 0.000151742 27 1 -0.000130436 -0.000112745 0.000064665 28 1 0.000000553 -0.000265931 -0.000209524 29 1 -0.000113505 0.000103099 -0.000135381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594185 RMS 0.000218218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514467 RMS 0.000124053 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= -6.69D-05 DEPred=-7.47D-05 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.1959D+00 3.6456D-01 Trust test= 8.95D-01 RLast= 1.22D-01 DXMaxT set to 7.11D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.00238 0.00325 0.00389 0.00819 Eigenvalues --- 0.01576 0.01767 0.02208 0.02691 0.02883 Eigenvalues --- 0.03551 0.03670 0.04116 0.04248 0.04308 Eigenvalues --- 0.05025 0.05046 0.05101 0.05149 0.05176 Eigenvalues --- 0.05251 0.05437 0.05529 0.05558 0.05588 Eigenvalues --- 0.05627 0.05935 0.06279 0.06725 0.06833 Eigenvalues --- 0.06840 0.07025 0.07558 0.08034 0.08938 Eigenvalues --- 0.09105 0.10533 0.11010 0.11972 0.13703 Eigenvalues --- 0.15399 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16046 0.16154 Eigenvalues --- 0.17322 0.21723 0.23456 0.25087 0.25577 Eigenvalues --- 0.26043 0.27742 0.28025 0.28228 0.28260 Eigenvalues --- 0.28947 0.29935 0.31684 0.31954 0.32034 Eigenvalues --- 0.32059 0.32098 0.32113 0.32176 0.32206 Eigenvalues --- 0.32214 0.32225 0.32233 0.32259 0.32272 Eigenvalues --- 0.32363 0.32525 0.32552 0.32677 0.44095 Eigenvalues --- 0.59236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.76042657D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11332 0.02548 -0.13880 Iteration 1 RMS(Cart)= 0.00500072 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94142 0.00023 -0.00055 0.00172 0.00117 2.94259 R2 2.91898 -0.00045 0.00013 -0.00201 -0.00189 2.91709 R3 2.06134 0.00029 -0.00076 0.00163 0.00087 2.06221 R4 2.06217 0.00019 -0.00038 0.00110 0.00072 2.06288 R5 2.93220 0.00003 0.00160 -0.00069 0.00091 2.93310 R6 2.05614 0.00013 -0.00065 0.00134 0.00069 2.05683 R7 2.06222 0.00018 -0.00049 0.00107 0.00058 2.06281 R8 2.92885 0.00007 0.00099 -0.00120 -0.00021 2.92864 R9 2.97589 -0.00020 0.00119 -0.00135 -0.00016 2.97572 R10 2.87164 0.00028 -0.00161 0.00211 0.00050 2.87213 R11 2.94348 0.00026 -0.00094 0.00142 0.00049 2.94397 R12 2.06643 0.00049 -0.00098 0.00222 0.00124 2.06766 R13 2.70457 0.00015 0.00052 -0.00001 0.00050 2.70508 R14 2.91630 -0.00016 0.00028 -0.00085 -0.00057 2.91573 R15 2.06255 0.00018 -0.00098 0.00165 0.00068 2.06323 R16 2.06270 0.00016 -0.00009 0.00070 0.00061 2.06332 R17 2.94725 -0.00005 0.00096 -0.00099 -0.00004 2.94721 R18 2.06215 0.00051 -0.00115 0.00279 0.00163 2.06379 R19 2.90807 -0.00022 0.00067 -0.00132 -0.00066 2.90742 R20 2.90355 -0.00017 0.00074 -0.00101 -0.00027 2.90328 R21 2.05731 0.00018 -0.00062 0.00122 0.00060 2.05792 R22 2.06536 0.00024 -0.00039 0.00122 0.00083 2.06619 R23 2.06635 0.00014 -0.00033 0.00091 0.00057 2.06693 R24 2.06670 0.00013 -0.00029 0.00091 0.00062 2.06732 R25 2.06534 0.00023 -0.00040 0.00117 0.00077 2.06611 R26 2.05621 0.00026 -0.00067 0.00138 0.00071 2.05692 R27 1.81941 -0.00037 0.00061 -0.00118 -0.00058 1.81884 R28 2.06635 0.00023 -0.00037 0.00118 0.00081 2.06716 R29 2.06380 0.00028 -0.00047 0.00147 0.00100 2.06479 R30 2.06500 0.00017 -0.00031 0.00099 0.00068 2.06568 A1 1.79478 0.00009 -0.00034 0.00049 0.00014 1.79491 A2 1.95024 0.00001 -0.00080 0.00099 0.00020 1.95044 A3 1.96029 0.00004 -0.00060 0.00148 0.00088 1.96117 A4 1.94993 -0.00014 0.00042 -0.00238 -0.00196 1.94798 A5 1.94293 -0.00001 0.00025 0.00023 0.00049 1.94342 A6 1.86745 0.00001 0.00101 -0.00079 0.00022 1.86766 A7 1.81543 -0.00005 -0.00002 0.00086 0.00082 1.81625 A8 1.96600 0.00003 -0.00102 0.00109 0.00007 1.96607 A9 1.94960 0.00005 -0.00040 0.00062 0.00022 1.94982 A10 1.93734 -0.00003 -0.00113 -0.00072 -0.00185 1.93549 A11 1.92409 0.00004 0.00047 -0.00007 0.00041 1.92451 A12 1.87225 -0.00003 0.00201 -0.00171 0.00030 1.87255 A13 1.85812 0.00014 0.00025 0.00166 0.00190 1.86002 A14 1.77955 -0.00020 0.00079 -0.00315 -0.00236 1.77719 A15 1.99250 0.00002 -0.00002 0.00028 0.00026 1.99276 A16 1.76523 -0.00008 -0.00083 -0.00088 -0.00172 1.76351 A17 1.98114 -0.00001 -0.00009 0.00072 0.00063 1.98177 A18 2.05926 0.00012 -0.00008 0.00109 0.00101 2.06027 A19 1.80963 -0.00007 0.00024 0.00001 0.00023 1.80985 A20 1.90985 -0.00002 0.00029 -0.00123 -0.00094 1.90892 A21 1.92276 0.00018 0.00008 0.00132 0.00141 1.92417 A22 1.93497 0.00012 -0.00023 0.00116 0.00093 1.93590 A23 1.99804 -0.00008 -0.00036 0.00025 -0.00011 1.99793 A24 1.88689 -0.00012 0.00003 -0.00148 -0.00146 1.88543 A25 1.80033 0.00007 -0.00044 0.00134 0.00087 1.80120 A26 1.94528 0.00006 -0.00136 0.00268 0.00133 1.94661 A27 1.92680 0.00009 -0.00184 0.00189 0.00006 1.92686 A28 1.95955 -0.00016 0.00158 -0.00194 -0.00036 1.95919 A29 1.95491 -0.00003 0.00055 -0.00231 -0.00176 1.95315 A30 1.87766 -0.00002 0.00136 -0.00143 -0.00010 1.87756 A31 1.86721 0.00010 -0.00001 -0.00140 -0.00142 1.86580 A32 1.79451 -0.00010 0.00040 -0.00154 -0.00114 1.79337 A33 1.99114 -0.00007 0.00025 0.00022 0.00047 1.99161 A34 1.78777 -0.00008 0.00150 -0.00099 0.00050 1.78828 A35 1.99020 -0.00001 -0.00035 0.00081 0.00047 1.99067 A36 2.01054 0.00015 -0.00156 0.00241 0.00086 2.01140 A37 1.62497 0.00022 -0.00133 0.00322 0.00189 1.62686 A38 2.00911 -0.00014 -0.00003 -0.00055 -0.00057 2.00854 A39 1.99298 -0.00016 -0.00121 -0.00123 -0.00243 1.99055 A40 1.98902 -0.00007 0.00086 -0.00096 -0.00011 1.98891 A41 1.98765 -0.00006 0.00089 -0.00023 0.00066 1.98831 A42 1.85921 0.00018 0.00066 -0.00007 0.00057 1.85978 A43 1.99445 -0.00002 -0.00064 0.00017 -0.00047 1.99398 A44 1.92971 0.00005 -0.00057 0.00075 0.00018 1.92989 A45 1.91881 -0.00008 -0.00031 -0.00051 -0.00082 1.91799 A46 1.87508 0.00000 0.00113 -0.00026 0.00087 1.87595 A47 1.87210 0.00002 0.00090 -0.00089 0.00001 1.87210 A48 1.86854 0.00003 -0.00045 0.00075 0.00030 1.86884 A49 1.91857 0.00005 -0.00002 0.00072 0.00070 1.91927 A50 1.93144 -0.00010 -0.00046 -0.00079 -0.00125 1.93018 A51 1.98681 -0.00003 -0.00118 0.00059 -0.00059 1.98622 A52 1.86895 0.00005 -0.00049 0.00096 0.00047 1.86942 A53 1.87644 -0.00000 0.00114 -0.00059 0.00055 1.87698 A54 1.87702 0.00003 0.00110 -0.00088 0.00022 1.87724 A55 1.89485 0.00004 -0.00103 0.00098 -0.00005 1.89480 A56 1.94847 0.00007 -0.00011 0.00050 0.00039 1.94886 A57 1.92643 0.00011 -0.00097 0.00143 0.00046 1.92688 A58 1.94425 0.00005 0.00018 0.00016 0.00034 1.94460 A59 1.87764 -0.00009 0.00021 -0.00065 -0.00045 1.87719 A60 1.88448 -0.00008 0.00037 -0.00078 -0.00041 1.88407 A61 1.87977 -0.00009 0.00037 -0.00076 -0.00039 1.87938 D1 -0.01759 0.00007 -0.00300 0.00260 -0.00039 -0.01798 D2 2.08187 0.00002 -0.00493 0.00286 -0.00207 2.07979 D3 -2.09267 0.00003 -0.00334 0.00186 -0.00148 -2.09415 D4 2.07624 -0.00004 -0.00310 0.00057 -0.00253 2.07371 D5 -2.10749 -0.00009 -0.00503 0.00082 -0.00421 -2.11170 D6 0.00116 -0.00008 -0.00344 -0.00017 -0.00362 -0.00246 D7 -2.10808 0.00001 -0.00279 0.00129 -0.00149 -2.10957 D8 -0.00863 -0.00004 -0.00472 0.00155 -0.00317 -0.01180 D9 2.10002 -0.00003 -0.00313 0.00055 -0.00258 2.09744 D10 -1.24117 -0.00003 0.00126 -0.00080 0.00048 -1.24069 D11 0.63467 -0.00012 0.00307 -0.00296 0.00011 0.63478 D12 2.82409 -0.00004 0.00155 -0.00091 0.00065 2.82474 D13 2.94797 -0.00003 0.00221 -0.00110 0.00113 2.94910 D14 -1.45937 -0.00012 0.00401 -0.00325 0.00076 -1.45861 D15 0.73005 -0.00004 0.00250 -0.00120 0.00130 0.73135 D16 0.86131 0.00007 0.00048 0.00135 0.00183 0.86314 D17 2.73715 -0.00002 0.00228 -0.00081 0.00147 2.73862 D18 -1.35662 0.00005 0.00077 0.00124 0.00201 -1.35461 D19 1.24703 -0.00014 0.00150 -0.00301 -0.00152 1.24551 D20 -0.59564 -0.00003 0.00204 -0.00140 0.00064 -0.59501 D21 -2.83618 -0.00004 0.00156 -0.00061 0.00095 -2.83523 D22 -0.87165 -0.00013 0.00334 -0.00445 -0.00113 -0.87277 D23 -2.71432 -0.00001 0.00388 -0.00285 0.00103 -2.71329 D24 1.32833 -0.00003 0.00340 -0.00206 0.00134 1.32968 D25 -2.94372 -0.00009 0.00125 -0.00183 -0.00059 -2.94431 D26 1.49680 0.00002 0.00178 -0.00022 0.00157 1.49836 D27 -0.74373 0.00001 0.00131 0.00057 0.00188 -0.74186 D28 -1.21884 0.00019 0.00342 0.00330 0.00672 -1.21212 D29 2.99906 0.00009 0.00343 0.00253 0.00596 3.00502 D30 0.92684 0.00015 0.00317 0.00430 0.00747 0.93431 D31 0.63412 -0.00002 0.00404 0.00005 0.00409 0.63822 D32 -1.43116 -0.00011 0.00405 -0.00072 0.00333 -1.42783 D33 2.77981 -0.00005 0.00379 0.00105 0.00484 2.78464 D34 2.85751 0.00007 0.00331 0.00120 0.00450 2.86202 D35 0.79223 -0.00002 0.00332 0.00042 0.00374 0.79597 D36 -1.27999 0.00004 0.00306 0.00219 0.00525 -1.27474 D37 0.94322 0.00005 -0.00100 0.00112 0.00013 0.94334 D38 3.00854 0.00005 -0.00077 0.00166 0.00088 3.00942 D39 -1.11559 0.00005 -0.00092 0.00002 -0.00091 -1.11650 D40 -0.97126 -0.00002 -0.00125 0.00052 -0.00071 -0.97198 D41 1.09407 -0.00001 -0.00102 0.00106 0.00004 1.09410 D42 -3.03007 -0.00002 -0.00117 -0.00058 -0.00175 -3.03182 D43 3.14060 -0.00001 -0.00044 -0.00036 -0.00079 3.13981 D44 -1.07725 -0.00001 -0.00021 0.00017 -0.00004 -1.07730 D45 1.08179 -0.00001 -0.00036 -0.00147 -0.00183 1.07997 D46 3.12230 -0.00013 -0.00097 -0.00346 -0.00442 3.11787 D47 -1.07341 -0.00012 -0.00143 -0.00300 -0.00443 -1.07784 D48 1.01400 -0.00012 -0.00149 -0.00291 -0.00440 1.00960 D49 -1.02691 0.00006 -0.00071 -0.00041 -0.00112 -1.02803 D50 1.06057 0.00007 -0.00118 0.00004 -0.00113 1.05944 D51 -3.13520 0.00007 -0.00124 0.00013 -0.00110 -3.13631 D52 1.03295 0.00003 -0.00199 -0.00018 -0.00217 1.03077 D53 3.12042 0.00004 -0.00245 0.00028 -0.00218 3.11824 D54 -1.07535 0.00004 -0.00251 0.00037 -0.00215 -1.07751 D55 -0.01952 -0.00006 -0.00427 -0.00217 -0.00644 -0.02596 D56 -2.12557 0.00006 -0.00519 -0.00202 -0.00721 -2.13278 D57 2.07194 -0.00001 -0.00477 -0.00321 -0.00798 2.06396 D58 2.02831 -0.00007 -0.00391 -0.00306 -0.00697 2.02134 D59 -0.07774 0.00005 -0.00483 -0.00291 -0.00774 -0.08548 D60 -2.16341 -0.00002 -0.00441 -0.00410 -0.00851 -2.17193 D61 -2.11474 -0.00020 -0.00433 -0.00393 -0.00826 -2.12300 D62 2.06239 -0.00008 -0.00525 -0.00378 -0.00902 2.05337 D63 -0.02328 -0.00015 -0.00483 -0.00497 -0.00980 -0.03308 D64 2.94257 0.00004 0.00101 0.00094 0.00196 2.94453 D65 -1.30963 0.00003 0.00115 0.00202 0.00315 -1.30648 D66 0.85635 0.00004 0.00061 0.00256 0.00317 0.85951 D67 1.26913 0.00005 0.00377 0.00119 0.00495 1.27408 D68 -0.61147 0.00016 0.00275 0.00372 0.00647 -0.60500 D69 -2.79558 0.00003 0.00383 0.00095 0.00478 -2.79080 D70 -2.91777 0.00009 0.00268 0.00422 0.00689 -2.91089 D71 1.48482 0.00019 0.00166 0.00675 0.00841 1.49322 D72 -0.69929 0.00007 0.00274 0.00398 0.00672 -0.69258 D73 -0.80288 -0.00008 0.00593 -0.00071 0.00523 -0.79765 D74 -2.68348 0.00002 0.00491 0.00182 0.00675 -2.67673 D75 1.41560 -0.00010 0.00599 -0.00095 0.00506 1.42065 D76 -0.96652 -0.00007 -0.00122 -0.00010 -0.00132 -0.96784 D77 -3.04852 -0.00002 -0.00074 -0.00092 -0.00165 -3.05018 D78 1.09674 -0.00016 -0.00302 0.00015 -0.00287 1.09387 D79 0.96923 -0.00003 -0.00062 -0.00242 -0.00304 0.96619 D80 -1.11277 0.00003 -0.00014 -0.00324 -0.00338 -1.11615 D81 3.03249 -0.00011 -0.00242 -0.00217 -0.00460 3.02790 D82 3.13991 -0.00001 -0.00088 -0.00071 -0.00159 3.13833 D83 1.05791 0.00005 -0.00040 -0.00152 -0.00193 1.05599 D84 -1.08001 -0.00009 -0.00268 -0.00046 -0.00314 -1.08315 D85 -0.92781 -0.00013 -0.00533 -0.00450 -0.00983 -0.93764 D86 1.19009 -0.00011 -0.00474 -0.00416 -0.00889 1.18120 D87 -3.03368 -0.00009 -0.00583 -0.00309 -0.00891 -3.04259 D88 0.92029 0.00002 -0.00649 -0.00137 -0.00786 0.91243 D89 3.03819 0.00005 -0.00589 -0.00103 -0.00693 3.03127 D90 -1.18558 0.00007 -0.00698 0.00004 -0.00695 -1.19252 D91 3.12714 0.00004 -0.00425 -0.00240 -0.00665 3.12049 D92 -1.03814 0.00006 -0.00365 -0.00206 -0.00571 -1.04385 D93 1.02127 0.00008 -0.00474 -0.00099 -0.00573 1.01554 D94 2.99554 0.00006 0.00091 -0.01151 -0.01060 2.98494 D95 -1.22681 0.00010 0.00001 -0.01036 -0.01035 -1.23716 D96 0.88949 0.00005 0.00026 -0.01168 -0.01142 0.87807 D97 1.15776 -0.00008 0.00274 -0.01466 -0.01192 1.14584 D98 -3.06459 -0.00004 0.00184 -0.01351 -0.01167 -3.07626 D99 -0.94829 -0.00010 0.00208 -0.01483 -0.01273 -0.96103 D100 -1.04991 -0.00009 0.00052 -0.01319 -0.01267 -1.06258 D101 1.01092 -0.00005 -0.00037 -0.01204 -0.01242 0.99850 D102 3.12722 -0.00011 -0.00013 -0.01336 -0.01349 3.11373 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.027224 0.001800 NO RMS Displacement 0.005000 0.001200 NO Predicted change in Energy=-1.384614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006132 -0.026295 -0.029880 2 6 0 0.008497 0.008830 1.526874 3 6 0 1.514429 -0.010099 1.902270 4 6 0 2.083523 1.378930 1.516899 5 6 0 2.055246 1.369951 -0.040701 6 6 0 1.510662 -0.034412 -0.375142 7 6 0 2.120029 -0.911156 0.761668 8 6 0 3.656510 -0.986757 0.736797 9 1 0 4.151543 -0.017242 0.706641 10 1 0 4.029327 -1.518737 1.616281 11 1 0 3.987356 -1.547625 -0.142009 12 6 0 1.610470 -2.360506 0.771685 13 1 0 1.943944 -2.879966 -0.131499 14 1 0 2.019744 -2.906100 1.626210 15 1 0 0.526206 -2.444643 0.817145 16 1 0 1.733496 -0.368048 -1.390886 17 1 0 3.048864 1.538896 -0.460511 18 1 0 1.400831 2.160206 -0.414056 19 1 0 3.108877 1.466888 1.888516 20 8 0 1.303754 2.417930 2.118173 21 1 0 1.772867 3.251976 2.014820 22 6 0 1.791526 -0.400907 3.344658 23 1 0 2.864209 -0.424166 3.557751 24 1 0 1.335164 0.318641 4.028653 25 1 0 1.380439 -1.386738 3.577121 26 1 0 -0.480169 0.895345 1.926834 27 1 0 -0.497921 -0.860084 1.951254 28 1 0 -0.499083 -0.914213 -0.413595 29 1 0 -0.496609 0.839904 -0.464168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557152 0.000000 3 C 2.451209 1.552131 0.000000 4 C 2.946648 2.486565 1.549768 0.000000 5 C 2.479615 2.915326 2.443800 1.557882 0.000000 6 C 1.543658 2.424053 2.277545 2.430128 1.542938 7 C 2.424477 2.427032 1.574684 2.411680 2.418976 8 C 3.851692 3.863083 2.626918 2.946068 2.953408 9 H 4.210342 4.223540 2.895506 2.623456 2.622458 10 H 4.596011 4.302153 2.946606 3.491776 3.871318 11 H 4.263468 4.586833 3.557869 3.865395 3.500794 12 C 2.943627 2.958104 2.609954 3.842200 3.843710 13 H 3.450924 3.852441 3.543563 4.568905 4.252344 14 H 3.884654 3.542851 2.952689 4.286898 4.589604 15 H 2.614638 2.606006 2.842725 4.187434 4.198213 16 H 2.225515 3.410422 3.319788 3.410229 2.224222 17 H 3.448693 3.941399 3.215060 2.206269 1.091814 18 H 2.621749 3.214689 3.176240 2.192042 1.091859 19 H 3.941683 3.445152 2.173464 1.094160 2.200321 20 O 3.503169 2.798408 2.446697 1.431465 2.514704 21 H 4.248436 3.724123 3.274232 1.962838 2.801236 22 C 3.836074 2.579033 1.519867 2.567837 3.829640 23 H 4.604128 3.530869 2.175770 2.832967 4.101479 24 H 4.284506 2.848671 2.159100 2.827219 4.264202 25 H 4.092674 2.834316 2.172145 3.519625 4.598188 26 H 2.216898 1.088426 2.190628 2.640912 3.244191 27 H 2.207751 1.091590 2.185046 3.444663 3.931870 28 H 1.091273 2.207955 3.199201 3.956661 3.446891 29 H 1.091631 2.215867 3.219753 3.297311 2.640500 6 7 8 9 10 6 C 0.000000 7 C 1.559598 0.000000 8 C 2.597697 1.538540 0.000000 9 H 2.853910 2.220171 1.089002 0.000000 10 H 3.537323 2.178287 1.093383 1.759792 0.000000 11 H 2.911731 2.169939 1.093770 1.757622 1.759028 12 C 2.595359 1.536348 2.464687 3.457191 2.696810 13 H 2.888646 2.169094 2.696491 3.710952 3.042450 14 H 3.537112 2.176532 2.674684 3.706167 2.441986 15 H 2.863550 2.212449 3.454083 4.364350 3.710495 16 H 1.092109 2.253411 2.933908 3.220191 3.954488 17 H 2.201965 2.891230 2.860368 2.236004 3.824067 18 H 2.197709 3.366428 4.039298 3.682888 4.956398 19 H 3.151561 2.811174 2.765272 2.164862 3.136128 20 O 3.503343 3.686357 4.362975 4.004047 4.814353 21 H 4.071979 4.361488 4.811269 4.249379 5.292461 22 C 3.748348 2.653319 3.259190 3.560339 3.040490 23 H 4.177517 2.934117 2.983627 3.154623 2.514934 24 H 4.421409 3.577933 4.234268 4.368132 4.056354 25 H 4.179250 2.949568 3.661683 4.218316 3.298321 26 H 3.182286 3.373735 4.697936 4.875904 5.124430 27 H 3.182492 2.876002 4.330155 4.886406 4.587156 28 H 2.194221 2.870715 4.312496 4.867013 4.999234 29 H 2.191231 3.378710 4.693336 4.869375 5.511402 11 12 13 14 15 11 H 0.000000 12 C 2.673051 0.000000 13 H 2.439422 1.093977 0.000000 14 H 2.973811 1.093339 1.759537 0.000000 15 H 3.701916 1.088473 1.760515 1.760165 0.000000 16 H 2.833898 2.943083 2.817814 3.953038 3.262698 17 H 3.241731 4.335045 4.566775 5.017119 4.885160 18 H 4.529032 4.678330 5.077219 5.496653 4.846180 19 H 3.739257 4.259281 4.932816 4.514204 4.808128 20 O 5.294882 4.973988 5.791250 5.394438 5.093316 21 H 5.708944 5.750801 6.498974 6.175262 5.953155 22 C 4.277088 3.239289 4.272310 3.046496 3.488009 23 H 4.026394 3.617104 4.526413 3.256374 4.130316 24 H 5.283133 4.226282 5.282856 4.079134 4.313228 25 H 4.544649 2.978525 4.037466 2.554061 3.076743 26 H 5.496089 4.038032 4.936196 4.559706 3.660562 27 H 4.997217 2.843934 3.792161 3.260440 2.201333 28 H 4.539065 2.819019 3.148356 3.804327 2.215436 29 H 5.090189 4.026132 4.461435 4.973355 3.670990 16 17 18 19 20 16 H 0.000000 17 H 2.496442 0.000000 18 H 2.730738 1.761873 0.000000 19 H 4.001642 2.350897 2.949568 0.000000 20 O 4.501094 3.235386 2.547162 2.053215 0.000000 21 H 4.970408 3.269568 2.688831 2.233252 0.962487 22 C 4.736013 4.452308 4.565071 2.710059 3.112560 23 H 5.076482 4.475952 4.959406 2.534224 3.547522 24 H 5.477373 4.957660 4.809713 3.007443 2.838650 25 H 5.083647 5.257894 5.339544 3.739259 4.075526 26 H 4.183747 4.309019 3.258497 3.634470 2.353138 27 H 4.048607 4.914407 4.280433 4.292753 3.744232 28 H 2.497560 4.313684 3.614101 4.897625 4.556671 29 H 2.700245 3.613721 2.312139 4.350605 3.521358 21 22 23 24 25 21 H 0.000000 22 C 3.887463 0.000000 23 H 4.133483 1.093892 0.000000 24 H 3.584908 1.092642 1.763942 0.000000 25 H 4.910443 1.093112 1.768754 1.764723 0.000000 26 H 3.261537 2.975078 3.947893 2.836488 3.375383 27 H 4.697825 2.719188 3.751637 3.010844 2.539498 28 H 5.330674 4.431121 5.227186 4.961649 4.436406 29 H 4.136906 4.613277 5.391550 4.879811 4.981292 26 27 28 29 26 H 0.000000 27 H 1.755689 0.000000 28 H 2.958456 2.365468 0.000000 29 H 2.391701 2.953680 1.754848 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 -0.037464 -1.642013 -1.139215 2 6 0 0.423947 -0.225871 -1.593485 3 6 0 0.194793 0.664626 -0.343040 4 6 0 1.272932 0.257492 0.693127 5 6 0 0.841237 -1.173693 1.131699 6 6 0 -0.454751 -1.412275 0.329108 7 6 0 -1.091541 0.010787 0.287411 8 6 0 -1.490546 0.557370 1.669130 9 1 0 -0.692670 0.526673 2.409656 10 1 0 -1.825301 1.595217 1.589760 11 1 0 -2.328111 -0.020481 2.070260 12 6 0 -2.342149 0.107918 -0.599668 13 1 0 -3.148129 -0.499023 -0.176815 14 1 0 -2.704176 1.138696 -0.642384 15 1 0 -2.181891 -0.226494 -1.623025 16 1 0 -1.094260 -2.196880 0.739142 17 1 0 0.676354 -1.229868 2.209528 18 1 0 1.616656 -1.899482 0.878497 19 1 0 1.243496 0.950847 1.539045 20 8 0 2.576500 0.329910 0.106136 21 1 0 3.232519 0.248423 0.805694 22 6 0 0.167611 2.155525 -0.637108 23 1 0 -0.019751 2.742068 0.267029 24 1 0 1.126625 2.480308 -1.047807 25 1 0 -0.607380 2.404394 -1.366729 26 1 0 1.468113 -0.203530 -1.899899 27 1 0 -0.168532 0.141897 -2.433297 28 1 0 -0.870689 -2.008327 -1.741235 29 1 0 0.760714 -2.382916 -1.214263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4790081 1.1100581 1.0420136 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 715.0469833993 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= 3.25D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262137/Gau-2132.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000214 -0.001511 0.001111 Ang= -0.22 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) = -467.261002448 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.000039978 -0.000001558 -0.000000346 2 6 0.000030534 0.000121071 -0.000001838 3 6 0.000015080 0.000107923 -0.000367124 4 6 -0.000151483 -0.000154215 0.000018937 5 6 0.000055866 0.000178819 0.000145655 6 6 0.000043135 -0.000103111 0.000272227 7 6 0.000051850 -0.000029710 -0.000014265 8 6 -0.000095570 -0.000099186 0.000055146 9 1 0.000020059 -0.000056493 -0.000024982 10 1 0.000045351 0.000057913 -0.000060938 11 1 0.000028545 0.000046514 0.000030838 12 6 0.000122556 0.000021414 -0.000068250 13 1 -0.000078805 0.000016646 0.000043101 14 1 -0.000051574 0.000000810 -0.000030681 15 1 0.000057052 -0.000097224 0.000016936 16 1 -0.000034372 0.000034848 0.000058404 17 1 -0.000047719 0.000058520 -0.000061070 18 1 0.000096341 -0.000013370 -0.000039417 19 1 0.000069852 -0.000046547 0.000004080 20 8 0.000089021 0.000052917 0.000022952 21 1 -0.000085710 -0.000048083 -0.000035454 22 6 -0.000033565 -0.000018400 -0.000010293 23 1 -0.000047457 -0.000001954 0.000015657 24 1 0.000037147 -0.000051354 -0.000030669 25 1 0.000031070 0.000054586 0.000001536 26 1 -0.000085540 -0.000066331 0.000025934 27 1 -0.000030233 0.000146120 -0.000001181 28 1 -0.000052024 -0.000011019 0.000001439 29 1 -0.000039382 -0.000099546 0.000033668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367124 RMS 0.000080267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139969 RMS 0.000043761 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= -1.30D-05 DEPred=-1.38D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 1.1959D+00 1.7337D-01 Trust test= 9.39D-01 RLast= 5.78D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00157 0.00237 0.00313 0.00390 0.00835 Eigenvalues --- 0.01545 0.01803 0.02230 0.02689 0.02909 Eigenvalues --- 0.03550 0.03741 0.04208 0.04249 0.04319 Eigenvalues --- 0.05031 0.05059 0.05113 0.05147 0.05203 Eigenvalues --- 0.05278 0.05433 0.05546 0.05561 0.05584 Eigenvalues --- 0.05714 0.05947 0.06273 0.06731 0.06815 Eigenvalues --- 0.06847 0.07058 0.07561 0.08053 0.08973 Eigenvalues --- 0.09099 0.10590 0.11121 0.12677 0.13828 Eigenvalues --- 0.15621 0.15928 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.16069 0.16149 Eigenvalues --- 0.17488 0.21805 0.23481 0.25048 0.25546 Eigenvalues --- 0.26360 0.27685 0.28062 0.28208 0.28262 Eigenvalues --- 0.29050 0.30375 0.31658 0.32016 0.32056 Eigenvalues --- 0.32065 0.32098 0.32146 0.32199 0.32205 Eigenvalues --- 0.32222 0.32233 0.32259 0.32271 0.32363 Eigenvalues --- 0.32486 0.32544 0.32670 0.34442 0.44116 Eigenvalues --- 0.59072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.65306638D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38944 -0.30847 -0.04833 -0.03264 Iteration 1 RMS(Cart)= 0.00295625 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94259 -0.00010 0.00035 -0.00057 -0.00022 2.94237 R2 2.91709 0.00005 -0.00071 0.00042 -0.00028 2.91681 R3 2.06221 0.00003 0.00020 0.00008 0.00028 2.06249 R4 2.06288 -0.00007 0.00026 -0.00031 -0.00005 2.06283 R5 2.93310 0.00004 0.00076 -0.00042 0.00035 2.93345 R6 2.05683 -0.00001 0.00022 -0.00006 0.00016 2.05699 R7 2.06281 -0.00010 0.00016 -0.00033 -0.00017 2.06264 R8 2.92864 -0.00014 0.00006 -0.00082 -0.00076 2.92788 R9 2.97572 -0.00002 0.00044 -0.00026 0.00018 2.97590 R10 2.87213 -0.00002 -0.00026 0.00025 -0.00001 2.87212 R11 2.94397 -0.00012 -0.00005 -0.00014 -0.00019 2.94378 R12 2.06766 0.00006 0.00025 0.00016 0.00041 2.06807 R13 2.70508 -0.00000 0.00035 -0.00024 0.00011 2.70519 R14 2.91573 0.00013 -0.00017 0.00071 0.00055 2.91628 R15 2.06323 -0.00001 0.00011 0.00003 0.00013 2.06336 R16 2.06332 -0.00005 0.00028 -0.00030 -0.00002 2.06330 R17 2.94721 -0.00010 0.00012 -0.00063 -0.00052 2.94670 R18 2.06379 -0.00007 0.00045 -0.00031 0.00014 2.06393 R19 2.90742 0.00000 -0.00009 -0.00003 -0.00012 2.90730 R20 2.90328 0.00004 0.00014 -0.00003 0.00011 2.90338 R21 2.05792 -0.00004 0.00014 -0.00012 0.00002 2.05794 R22 2.06619 -0.00006 0.00030 -0.00029 0.00001 2.06621 R23 2.06693 -0.00004 0.00021 -0.00019 0.00002 2.06695 R24 2.06732 -0.00007 0.00026 -0.00030 -0.00004 2.06728 R25 2.06611 -0.00004 0.00026 -0.00021 0.00004 2.06616 R26 2.05692 -0.00005 0.00014 -0.00014 0.00000 2.05692 R27 1.81884 -0.00008 -0.00011 -0.00014 -0.00025 1.81859 R28 2.06716 -0.00004 0.00029 -0.00024 0.00005 2.06721 R29 2.06479 -0.00007 0.00036 -0.00033 0.00003 2.06482 R30 2.06568 -0.00006 0.00026 -0.00028 -0.00001 2.06567 A1 1.79491 -0.00001 0.00005 -0.00034 -0.00029 1.79462 A2 1.95044 0.00001 -0.00022 0.00018 -0.00004 1.95040 A3 1.96117 -0.00003 0.00021 -0.00018 0.00002 1.96119 A4 1.94798 0.00003 -0.00075 0.00078 0.00003 1.94801 A5 1.94342 0.00003 0.00027 0.00031 0.00059 1.94400 A6 1.86766 -0.00003 0.00040 -0.00068 -0.00029 1.86738 A7 1.81625 -0.00005 0.00027 -0.00035 -0.00009 1.81615 A8 1.96607 0.00003 -0.00032 0.00058 0.00026 1.96633 A9 1.94982 0.00000 0.00010 -0.00007 0.00004 1.94986 A10 1.93549 0.00007 -0.00123 0.00156 0.00033 1.93582 A11 1.92451 0.00003 0.00035 -0.00007 0.00029 1.92480 A12 1.87255 -0.00007 0.00078 -0.00155 -0.00077 1.87178 A13 1.86002 0.00001 0.00039 -0.00075 -0.00036 1.85967 A14 1.77719 0.00007 -0.00062 0.00176 0.00114 1.77833 A15 1.99276 -0.00004 0.00011 -0.00043 -0.00033 1.99244 A16 1.76351 0.00003 -0.00077 0.00040 -0.00037 1.76314 A17 1.98177 -0.00001 0.00025 -0.00027 -0.00001 1.98176 A18 2.06027 -0.00004 0.00050 -0.00053 -0.00003 2.06024 A19 1.80985 0.00006 0.00015 -0.00044 -0.00031 1.80955 A20 1.90892 -0.00002 -0.00037 0.00014 -0.00023 1.90869 A21 1.92417 -0.00003 0.00055 -0.00031 0.00024 1.92441 A22 1.93590 -0.00003 0.00044 -0.00024 0.00020 1.93611 A23 1.99793 -0.00003 -0.00019 0.00006 -0.00013 1.99779 A24 1.88543 0.00004 -0.00054 0.00074 0.00020 1.88563 A25 1.80120 -0.00011 0.00032 -0.00035 -0.00005 1.80115 A26 1.94661 0.00006 0.00021 0.00042 0.00064 1.94724 A27 1.92686 0.00005 -0.00065 0.00100 0.00035 1.92722 A28 1.95919 0.00002 0.00047 -0.00042 0.00006 1.95925 A29 1.95315 0.00005 -0.00082 0.00062 -0.00021 1.95294 A30 1.87756 -0.00007 0.00044 -0.00115 -0.00072 1.87684 A31 1.86580 0.00001 -0.00046 0.00097 0.00051 1.86630 A32 1.79337 0.00004 -0.00025 0.00013 -0.00012 1.79325 A33 1.99161 -0.00002 0.00036 -0.00071 -0.00034 1.99126 A34 1.78828 0.00005 0.00031 -0.00002 0.00029 1.78857 A35 1.99067 -0.00002 0.00011 -0.00028 -0.00017 1.99050 A36 2.01140 -0.00004 -0.00014 0.00007 -0.00007 2.01133 A37 1.62686 -0.00008 0.00044 -0.00087 -0.00043 1.62643 A38 2.00854 0.00004 -0.00011 0.00025 0.00015 2.00869 A39 1.99055 0.00006 -0.00129 0.00157 0.00028 1.99083 A40 1.98891 0.00003 -0.00005 -0.00023 -0.00028 1.98863 A41 1.98831 0.00004 0.00056 0.00000 0.00056 1.98888 A42 1.85978 -0.00008 0.00041 -0.00064 -0.00024 1.85954 A43 1.99398 0.00003 -0.00040 0.00035 -0.00005 1.99393 A44 1.92989 0.00009 -0.00013 0.00074 0.00061 1.93050 A45 1.91799 0.00004 -0.00045 0.00044 -0.00001 1.91798 A46 1.87595 -0.00006 0.00076 -0.00082 -0.00005 1.87589 A47 1.87210 -0.00006 0.00025 -0.00076 -0.00051 1.87160 A48 1.86884 -0.00004 0.00002 -0.00004 -0.00003 1.86881 A49 1.91927 0.00002 0.00033 0.00001 0.00034 1.91960 A50 1.93018 0.00002 -0.00076 0.00053 -0.00023 1.92995 A51 1.98622 0.00012 -0.00057 0.00110 0.00053 1.98675 A52 1.86942 -0.00001 0.00005 0.00004 0.00009 1.86952 A53 1.87698 -0.00008 0.00058 -0.00089 -0.00031 1.87667 A54 1.87724 -0.00008 0.00044 -0.00088 -0.00045 1.87679 A55 1.89480 0.00004 -0.00035 0.00056 0.00021 1.89501 A56 1.94886 0.00003 0.00012 0.00013 0.00024 1.94910 A57 1.92688 0.00001 -0.00009 0.00021 0.00012 1.92700 A58 1.94460 0.00001 0.00020 -0.00003 0.00017 1.94476 A59 1.87719 -0.00002 -0.00013 -0.00010 -0.00024 1.87696 A60 1.88407 -0.00002 -0.00006 -0.00011 -0.00017 1.88390 A61 1.87938 -0.00001 -0.00005 -0.00011 -0.00016 1.87922 D1 -0.01798 -0.00004 -0.00090 -0.00363 -0.00453 -0.02251 D2 2.07979 0.00003 -0.00239 -0.00166 -0.00405 2.07574 D3 -2.09415 -0.00003 -0.00153 -0.00330 -0.00483 -2.09898 D4 2.07371 -0.00000 -0.00187 -0.00281 -0.00468 2.06903 D5 -2.11170 0.00006 -0.00336 -0.00084 -0.00421 -2.11591 D6 -0.00246 -0.00000 -0.00250 -0.00249 -0.00499 -0.00744 D7 -2.10957 -0.00005 -0.00137 -0.00370 -0.00506 -2.11463 D8 -0.01180 0.00001 -0.00286 -0.00173 -0.00458 -0.01638 D9 2.09744 -0.00005 -0.00199 -0.00337 -0.00537 2.09208 D10 -1.24069 0.00000 0.00065 0.00272 0.00338 -1.23731 D11 0.63478 0.00007 0.00074 0.00308 0.00382 0.63860 D12 2.82474 0.00004 0.00061 0.00283 0.00344 2.82818 D13 2.94910 -0.00002 0.00125 0.00233 0.00358 2.95268 D14 -1.45861 0.00005 0.00134 0.00268 0.00402 -1.45459 D15 0.73135 0.00001 0.00121 0.00244 0.00364 0.73499 D16 0.86314 -0.00003 0.00106 0.00246 0.00352 0.86667 D17 2.73862 0.00004 0.00115 0.00281 0.00396 2.74258 D18 -1.35461 0.00001 0.00102 0.00257 0.00359 -1.35102 D19 1.24551 0.00007 -0.00004 0.00381 0.00376 1.24927 D20 -0.59501 0.00001 0.00090 0.00295 0.00386 -0.59115 D21 -2.83523 0.00003 0.00067 0.00258 0.00325 -2.83198 D22 -0.87277 0.00003 0.00084 0.00250 0.00334 -0.86943 D23 -2.71329 -0.00003 0.00178 0.00165 0.00343 -2.70986 D24 1.32968 -0.00001 0.00155 0.00128 0.00283 1.33250 D25 -2.94431 0.00005 0.00041 0.00349 0.00390 -2.94041 D26 1.49836 -0.00001 0.00136 0.00264 0.00399 1.50236 D27 -0.74186 0.00002 0.00112 0.00227 0.00339 -0.73847 D28 -1.21212 -0.00005 0.00268 -0.00093 0.00176 -1.21036 D29 3.00502 -0.00004 0.00227 -0.00048 0.00180 3.00682 D30 0.93431 -0.00006 0.00283 -0.00129 0.00155 0.93586 D31 0.63822 0.00004 0.00184 0.00091 0.00276 0.64097 D32 -1.42783 0.00005 0.00143 0.00136 0.00279 -1.42504 D33 2.78464 0.00003 0.00200 0.00055 0.00254 2.78719 D34 2.86202 0.00000 0.00207 0.00039 0.00246 2.86448 D35 0.79597 0.00001 0.00166 0.00083 0.00249 0.79846 D36 -1.27474 -0.00001 0.00222 0.00002 0.00224 -1.27249 D37 0.94334 0.00001 -0.00038 -0.00131 -0.00170 0.94164 D38 3.00942 0.00002 -0.00023 -0.00199 -0.00222 3.00720 D39 -1.11650 -0.00001 -0.00087 -0.00132 -0.00219 -1.11869 D40 -0.97198 -0.00003 -0.00040 -0.00114 -0.00153 -0.97351 D41 1.09410 -0.00002 -0.00025 -0.00181 -0.00206 1.09205 D42 -3.03182 -0.00005 -0.00088 -0.00115 -0.00203 -3.03385 D43 3.13981 -0.00001 -0.00043 -0.00079 -0.00122 3.13859 D44 -1.07730 -0.00000 -0.00028 -0.00147 -0.00174 -1.07904 D45 1.07997 -0.00003 -0.00091 -0.00080 -0.00171 1.07826 D46 3.11787 0.00002 -0.00191 0.00223 0.00032 3.11819 D47 -1.07784 0.00002 -0.00206 0.00232 0.00026 -1.07758 D48 1.00960 0.00002 -0.00205 0.00231 0.00026 1.00985 D49 -1.02803 -0.00001 -0.00108 0.00065 -0.00043 -1.02846 D50 1.05944 -0.00001 -0.00124 0.00075 -0.00049 1.05895 D51 -3.13631 -0.00001 -0.00122 0.00073 -0.00049 -3.13680 D52 1.03077 -0.00001 -0.00154 0.00057 -0.00097 1.02980 D53 3.11824 -0.00001 -0.00169 0.00066 -0.00103 3.11722 D54 -1.07751 -0.00001 -0.00168 0.00065 -0.00103 -1.07854 D55 -0.02596 -0.00002 -0.00268 -0.00029 -0.00297 -0.02893 D56 -2.13278 -0.00001 -0.00353 0.00021 -0.00333 -2.13610 D57 2.06396 0.00000 -0.00378 0.00071 -0.00307 2.06088 D58 2.02134 -0.00002 -0.00283 -0.00049 -0.00332 2.01803 D59 -0.08548 -0.00001 -0.00368 0.00001 -0.00367 -0.08915 D60 -2.17193 0.00000 -0.00393 0.00052 -0.00342 -2.17534 D61 -2.12300 -0.00001 -0.00335 0.00036 -0.00299 -2.12599 D62 2.05337 -0.00001 -0.00420 0.00085 -0.00335 2.05002 D63 -0.03308 0.00001 -0.00445 0.00136 -0.00309 -0.03617 D64 2.94453 0.00002 0.00118 0.00172 0.00290 2.94744 D65 -1.30648 0.00006 0.00163 0.00098 0.00260 -1.30388 D66 0.85951 0.00003 0.00164 0.00128 0.00292 0.86244 D67 1.27408 0.00003 0.00213 0.00001 0.00213 1.27621 D68 -0.60500 -0.00004 0.00243 -0.00045 0.00198 -0.60301 D69 -2.79080 -0.00001 0.00232 -0.00035 0.00197 -2.78883 D70 -2.91089 0.00005 0.00281 0.00008 0.00289 -2.90800 D71 1.49322 -0.00001 0.00312 -0.00037 0.00274 1.49596 D72 -0.69258 0.00002 0.00301 -0.00028 0.00272 -0.68985 D73 -0.79765 0.00001 0.00311 -0.00126 0.00185 -0.79581 D74 -2.67673 -0.00005 0.00342 -0.00172 0.00170 -2.67503 D75 1.42065 -0.00002 0.00331 -0.00163 0.00168 1.42234 D76 -0.96784 -0.00001 -0.00060 -0.00052 -0.00112 -0.96896 D77 -3.05018 -0.00003 -0.00070 -0.00026 -0.00096 -3.05114 D78 1.09387 0.00002 -0.00166 0.00080 -0.00086 1.09301 D79 0.96619 0.00002 -0.00108 0.00056 -0.00052 0.96567 D80 -1.11615 0.00001 -0.00118 0.00082 -0.00036 -1.11651 D81 3.02790 0.00006 -0.00214 0.00188 -0.00026 3.02764 D82 3.13833 0.00001 -0.00080 0.00024 -0.00056 3.13777 D83 1.05599 -0.00001 -0.00090 0.00049 -0.00040 1.05558 D84 -1.08315 0.00004 -0.00186 0.00155 -0.00030 -1.08346 D85 -0.93764 0.00002 -0.00689 0.00242 -0.00447 -0.94211 D86 1.18120 0.00002 -0.00627 0.00216 -0.00411 1.17709 D87 -3.04259 0.00004 -0.00661 0.00283 -0.00378 -3.04637 D88 0.91243 -0.00004 -0.00643 0.00133 -0.00510 0.90733 D89 3.03127 -0.00003 -0.00581 0.00107 -0.00474 3.02652 D90 -1.19252 -0.00001 -0.00615 0.00174 -0.00441 -1.19693 D91 3.12049 -0.00003 -0.00543 0.00068 -0.00475 3.11574 D92 -1.04385 -0.00002 -0.00481 0.00042 -0.00439 -1.04825 D93 1.01554 0.00000 -0.00515 0.00109 -0.00406 1.01148 D94 2.98494 -0.00004 -0.00402 -0.00228 -0.00630 2.97864 D95 -1.23716 -0.00003 -0.00422 -0.00190 -0.00612 -1.24328 D96 0.87807 -0.00004 -0.00462 -0.00188 -0.00650 0.87157 D97 1.14584 0.00000 -0.00415 -0.00212 -0.00626 1.13958 D98 -3.07626 0.00001 -0.00434 -0.00174 -0.00608 -3.08234 D99 -0.96103 0.00001 -0.00475 -0.00172 -0.00646 -0.96749 D100 -1.06258 -0.00001 -0.00478 -0.00132 -0.00610 -1.06868 D101 0.99850 0.00001 -0.00497 -0.00094 -0.00592 0.99258 D102 3.11373 -0.00000 -0.00538 -0.00092 -0.00630 3.10743 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.012578 0.001800 NO RMS Displacement 0.002956 0.001200 NO Predicted change in Energy=-2.326326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006168 -0.028198 -0.030527 2 6 0 0.007963 0.011494 1.526002 3 6 0 1.513896 -0.010138 1.902001 4 6 0 2.084734 1.378041 1.517759 5 6 0 2.054204 1.370668 -0.039707 6 6 0 1.510775 -0.034301 -0.374820 7 6 0 2.120171 -0.911104 0.761554 8 6 0 3.656631 -0.985832 0.736582 9 1 0 4.150991 -0.016118 0.701738 10 1 0 4.030662 -1.513682 1.618044 11 1 0 3.987598 -1.550001 -0.140078 12 6 0 1.611759 -2.360917 0.771507 13 1 0 1.940190 -2.878531 -0.134555 14 1 0 2.026399 -2.907731 1.622689 15 1 0 0.527897 -2.446558 0.823291 16 1 0 1.734309 -0.367301 -1.390698 17 1 0 3.046737 1.541615 -0.461452 18 1 0 1.398266 2.160321 -0.411634 19 1 0 3.110928 1.463521 1.888273 20 8 0 1.307559 2.417904 2.121043 21 1 0 1.776661 3.251576 2.015847 22 6 0 1.789287 -0.401790 3.344481 23 1 0 2.861745 -0.426817 3.558650 24 1 0 1.333584 0.318225 4.028450 25 1 0 1.376531 -1.387013 3.576527 26 1 0 -0.479038 0.900161 1.923444 27 1 0 -0.501044 -0.854647 1.952716 28 1 0 -0.497085 -0.918457 -0.411808 29 1 0 -0.498618 0.835417 -0.467518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557036 0.000000 3 C 2.451171 1.552314 0.000000 4 C 2.948752 2.486061 1.549367 0.000000 5 C 2.480194 2.913057 2.443110 1.557782 0.000000 6 C 1.543509 2.423564 2.276951 2.430225 1.543228 7 C 2.424031 2.428372 1.574780 2.411077 2.419267 8 C 3.851156 3.864017 2.627070 2.944316 2.953555 9 H 4.209028 4.224317 2.897401 2.622783 2.620960 10 H 4.595759 4.303108 2.945401 3.486941 3.869625 11 H 4.263762 4.588200 3.558155 3.865585 3.504053 12 C 2.943257 2.961378 2.610318 3.841928 3.844288 13 H 3.446109 3.852687 3.543582 4.568309 4.251786 14 H 3.886666 3.550395 2.955795 4.287454 4.590101 15 H 2.617188 2.608860 2.841118 4.187312 4.200666 16 H 2.225203 3.410409 3.319340 3.410006 2.224420 17 H 3.448923 3.940227 3.216122 2.206690 1.091885 18 H 2.621602 3.210114 3.174456 2.192204 1.091850 19 H 3.942912 3.444998 2.173100 1.094377 2.200544 20 O 3.508032 2.798898 2.446618 1.431525 2.514562 21 H 4.251965 3.723758 3.274260 1.962939 2.800026 22 C 3.835332 2.578912 1.519862 2.567490 3.829428 23 H 4.603848 3.530984 2.175960 2.833108 4.102590 24 H 4.284547 2.848439 2.159195 2.826837 4.263430 25 H 4.090858 2.834335 2.172256 3.519319 4.597956 26 H 2.217043 1.088513 2.191093 2.639294 3.239236 27 H 2.207609 1.091501 2.185350 3.443884 3.930785 28 H 1.091421 2.207938 3.197312 3.957641 3.447844 29 H 1.091604 2.215760 3.221769 3.302948 2.643182 6 7 8 9 10 6 C 0.000000 7 C 1.559325 0.000000 8 C 2.597176 1.538479 0.000000 9 H 2.851323 2.220092 1.089014 0.000000 10 H 3.536934 2.178681 1.093389 1.759771 0.000000 11 H 2.913263 2.169887 1.093782 1.757313 1.759025 12 C 2.595652 1.536405 2.464463 3.456971 2.699171 13 H 2.886481 2.169371 2.699511 3.712201 3.050326 14 H 3.537303 2.176434 2.671430 3.704520 2.441406 15 H 2.867143 2.212864 3.454015 4.364473 3.710964 16 H 1.092184 2.253175 2.933126 3.215894 3.954739 17 H 2.202315 2.893112 2.862734 2.235826 3.824559 18 H 2.197812 3.366180 4.039418 3.681573 4.954533 19 H 3.150483 2.808904 2.761071 2.163083 3.127726 20 O 3.504844 3.686576 4.361226 4.002998 4.808914 21 H 4.072219 4.361096 4.808995 4.247605 5.286440 22 C 3.747775 2.653375 3.260248 3.565176 3.039843 23 H 4.177484 2.933976 2.984696 3.161135 2.512686 24 H 4.420912 3.578070 4.234798 4.372251 4.054648 25 H 4.178636 2.950181 3.664027 4.223908 3.300926 26 H 3.180344 3.374398 4.697805 4.875377 5.124187 27 H 3.183993 2.879727 4.333873 4.889735 4.591589 28 H 2.194220 2.868250 4.310069 4.864032 4.997507 29 H 2.191498 3.379202 4.693922 4.869408 5.512006 11 12 13 14 15 11 H 0.000000 12 C 2.670802 0.000000 13 H 2.440677 1.093956 0.000000 14 H 2.965987 1.093363 1.759600 0.000000 15 H 3.701544 1.088473 1.760296 1.759894 0.000000 16 H 2.835514 2.943579 2.815415 3.952165 3.268102 17 H 3.247551 4.336947 4.568260 5.018108 4.888828 18 H 4.532645 4.678354 5.075479 5.497106 4.848290 19 H 3.736853 4.256876 4.931113 4.511605 4.805720 20 O 5.295238 4.975029 5.791387 5.396987 5.094607 21 H 5.708887 5.751143 6.498398 6.176892 5.954018 22 C 4.277045 3.238810 4.273255 3.049677 3.482611 23 H 4.026124 3.615435 4.527685 3.255869 4.124123 24 H 5.283057 4.226448 5.283733 4.083439 4.308851 25 H 4.545040 2.978583 4.039117 2.559764 3.069710 26 H 5.496567 4.041414 4.936247 4.568119 3.663984 27 H 5.001121 2.850972 3.796371 3.272925 2.206468 28 H 4.537076 2.815697 3.139915 3.803204 2.216111 29 H 5.091519 4.025597 4.455565 4.975524 3.673048 16 17 18 19 20 16 H 0.000000 17 H 2.495982 0.000000 18 H 2.731367 1.761458 0.000000 19 H 3.999830 2.351898 2.950986 0.000000 20 O 4.502422 3.234486 2.547357 2.053574 0.000000 21 H 4.970172 3.267119 2.688249 2.234655 0.962357 22 C 4.735624 4.454562 4.563520 2.710472 3.111195 23 H 5.076485 4.479973 4.959659 2.534882 3.546075 24 H 5.477015 4.958910 4.807479 3.008490 2.836817 25 H 5.083419 5.260392 5.337554 3.739502 4.074382 26 H 4.181973 4.304681 3.250363 3.634070 2.352555 27 H 4.051263 4.914980 4.276396 4.292365 3.742856 28 H 2.498222 4.314289 3.615416 4.897136 4.561072 29 H 2.699028 3.615009 2.314446 4.355810 3.530889 21 22 23 24 25 21 H 0.000000 22 C 3.887481 0.000000 23 H 4.133790 1.093920 0.000000 24 H 3.584890 1.092658 1.763825 0.000000 25 H 4.910431 1.093105 1.768660 1.764630 0.000000 26 H 3.259734 2.976529 3.949127 2.838186 3.377423 27 H 4.696061 2.718034 3.751055 3.008349 2.538792 28 H 5.334098 4.427658 5.223791 4.959499 4.431343 29 H 4.145095 4.614816 5.394006 4.882436 4.980932 26 27 28 29 26 H 0.000000 27 H 1.755191 0.000000 28 H 2.959916 2.365389 0.000000 29 H 2.391918 2.951924 1.754760 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 -0.042463 -1.643478 -1.138185 2 6 0 0.425255 -0.229727 -1.593058 3 6 0 0.195630 0.663310 -0.344284 4 6 0 1.272745 0.257290 0.692784 5 6 0 0.841067 -1.173834 1.131215 6 6 0 -0.456624 -1.411244 0.330473 7 6 0 -1.091442 0.012374 0.287903 8 6 0 -1.488221 0.560550 1.669564 9 1 0 -0.691044 0.524743 2.410629 10 1 0 -1.817255 1.600300 1.591105 11 1 0 -2.329022 -0.013034 2.070081 12 6 0 -2.342973 0.111059 -0.597799 13 1 0 -3.147711 -0.499072 -0.177232 14 1 0 -2.706631 1.141473 -0.635765 15 1 0 -2.183410 -0.218321 -1.622896 16 1 0 -1.096739 -2.194490 0.742351 17 1 0 0.678132 -1.231321 2.209343 18 1 0 1.615416 -1.900171 0.876348 19 1 0 1.241927 0.951219 1.538464 20 8 0 2.576994 0.329798 0.107171 21 1 0 3.232331 0.246328 0.806956 22 6 0 0.170186 2.153609 -0.641511 23 1 0 -0.017206 2.742487 0.261133 24 1 0 1.129811 2.476682 -1.052174 25 1 0 -0.603937 2.401900 -1.372239 26 1 0 1.470297 -0.211358 -1.897046 27 1 0 -0.163239 0.138856 -2.435196 28 1 0 -0.878437 -2.005688 -1.739143 29 1 0 0.751804 -2.388384 -1.214700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4789435 1.1098678 1.0419697 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 715.0339633420 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= 3.25D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262137/Gau-2132.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000527 -0.000176 0.000635 Ang= 0.10 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) = -467.261004638 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 -0.000035010 0.000066329 -0.000036007 2 6 0.000043960 -0.000083979 -0.000017483 3 6 0.000018092 0.000111086 -0.000134880 4 6 -0.000043750 0.000043031 0.000032427 5 6 0.000081590 0.000099724 0.000025202 6 6 0.000008133 -0.000123736 0.000017233 7 6 -0.000035114 -0.000034555 0.000069798 8 6 0.000007799 -0.000052756 0.000023102 9 1 0.000011855 -0.000065160 -0.000013250 10 1 0.000008713 0.000044725 -0.000061087 11 1 0.000001756 0.000026375 0.000037039 12 6 0.000061493 0.000024789 0.000001136 13 1 -0.000034402 0.000026480 0.000032787 14 1 -0.000049361 0.000012617 -0.000046262 15 1 0.000007593 -0.000023504 0.000026680 16 1 -0.000028162 0.000050549 0.000089296 17 1 -0.000058280 0.000015455 -0.000001415 18 1 0.000048228 -0.000015153 0.000004931 19 1 -0.000066099 -0.000006920 -0.000045202 20 8 0.000046387 -0.000103636 0.000045011 21 1 0.000000967 0.000052438 -0.000051229 22 6 0.000002231 -0.000023767 0.000062521 23 1 -0.000053095 0.000006448 -0.000010446 24 1 0.000032816 -0.000047072 -0.000051890 25 1 0.000023562 0.000041698 -0.000024176 26 1 0.000015009 -0.000074779 -0.000007530 27 1 -0.000031553 0.000033308 0.000001321 28 1 0.000024347 0.000053343 0.000025933 29 1 -0.000009703 -0.000053379 0.000006441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134880 RMS 0.000047587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103794 RMS 0.000026118 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= -2.19D-06 DEPred=-2.33D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 1.1959D+00 1.0481D-01 Trust test= 9.42D-01 RLast= 3.49D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00235 0.00379 0.00392 0.00837 Eigenvalues --- 0.01465 0.01977 0.02232 0.02721 0.02933 Eigenvalues --- 0.03561 0.03740 0.04227 0.04301 0.04406 Eigenvalues --- 0.05031 0.05038 0.05104 0.05112 0.05197 Eigenvalues --- 0.05307 0.05432 0.05530 0.05571 0.05582 Eigenvalues --- 0.05748 0.05978 0.06200 0.06734 0.06807 Eigenvalues --- 0.06846 0.07060 0.07576 0.08035 0.08987 Eigenvalues --- 0.09088 0.10582 0.11081 0.12400 0.13895 Eigenvalues --- 0.15403 0.15929 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16036 0.16098 0.16234 Eigenvalues --- 0.17480 0.21821 0.23557 0.25120 0.25344 Eigenvalues --- 0.26333 0.27624 0.28099 0.28216 0.28443 Eigenvalues --- 0.29064 0.30313 0.31939 0.32035 0.32060 Eigenvalues --- 0.32097 0.32131 0.32192 0.32204 0.32218 Eigenvalues --- 0.32233 0.32258 0.32270 0.32313 0.32381 Eigenvalues --- 0.32523 0.32590 0.32829 0.34838 0.44411 Eigenvalues --- 0.59448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.83304218D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17808 0.11570 -0.24947 -0.07375 0.02943 Iteration 1 RMS(Cart)= 0.00181472 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94237 -0.00005 0.00046 -0.00052 -0.00007 2.94230 R2 2.91681 -0.00001 -0.00063 0.00041 -0.00022 2.91659 R3 2.06249 -0.00006 0.00052 -0.00057 -0.00005 2.06244 R4 2.06283 -0.00004 0.00037 -0.00047 -0.00010 2.06273 R5 2.93345 -0.00002 0.00003 0.00014 0.00017 2.93362 R6 2.05699 -0.00007 0.00050 -0.00061 -0.00011 2.05689 R7 2.06264 -0.00001 0.00031 -0.00038 -0.00008 2.06256 R8 2.92788 -0.00001 -0.00052 0.00021 -0.00032 2.92756 R9 2.97590 -0.00007 0.00002 -0.00012 -0.00010 2.97580 R10 2.87212 -0.00002 0.00040 -0.00047 -0.00007 2.87205 R11 2.94378 -0.00005 0.00028 -0.00057 -0.00030 2.94349 R12 2.06807 -0.00008 0.00064 -0.00068 -0.00004 2.06804 R13 2.70519 -0.00006 0.00010 -0.00012 -0.00002 2.70517 R14 2.91628 0.00008 -0.00014 0.00049 0.00035 2.91663 R15 2.06336 -0.00005 0.00052 -0.00059 -0.00007 2.06329 R16 2.06330 -0.00004 0.00027 -0.00037 -0.00010 2.06320 R17 2.94670 -0.00002 -0.00042 0.00025 -0.00017 2.94653 R18 2.06393 -0.00010 0.00085 -0.00101 -0.00016 2.06377 R19 2.90730 0.00003 -0.00034 0.00038 0.00003 2.90734 R20 2.90338 -0.00003 -0.00013 0.00007 -0.00006 2.90332 R21 2.05794 -0.00005 0.00037 -0.00049 -0.00012 2.05782 R22 2.06621 -0.00007 0.00041 -0.00055 -0.00014 2.06607 R23 2.06695 -0.00004 0.00033 -0.00042 -0.00009 2.06686 R24 2.06728 -0.00005 0.00034 -0.00046 -0.00012 2.06716 R25 2.06616 -0.00006 0.00039 -0.00051 -0.00012 2.06604 R26 2.05692 -0.00001 0.00038 -0.00038 0.00000 2.05692 R27 1.81859 0.00005 -0.00037 0.00035 -0.00002 1.81857 R28 2.06721 -0.00006 0.00041 -0.00050 -0.00009 2.06711 R29 2.06482 -0.00008 0.00050 -0.00065 -0.00015 2.06468 R30 2.06567 -0.00005 0.00035 -0.00047 -0.00011 2.06556 A1 1.79462 -0.00002 0.00016 -0.00039 -0.00023 1.79439 A2 1.95040 -0.00001 0.00009 -0.00031 -0.00023 1.95018 A3 1.96119 0.00002 0.00040 -0.00009 0.00030 1.96150 A4 1.94801 0.00000 -0.00077 0.00052 -0.00025 1.94776 A5 1.94400 0.00002 0.00023 0.00038 0.00060 1.94460 A6 1.86738 -0.00001 -0.00010 -0.00008 -0.00018 1.86720 A7 1.81615 0.00000 0.00018 -0.00018 -0.00000 1.81615 A8 1.96633 -0.00000 0.00014 -0.00012 0.00002 1.96635 A9 1.94986 0.00000 0.00030 -0.00016 0.00013 1.94999 A10 1.93582 -0.00000 -0.00055 0.00041 -0.00014 1.93568 A11 1.92480 0.00002 0.00017 0.00031 0.00048 1.92528 A12 1.87178 -0.00002 -0.00023 -0.00023 -0.00046 1.87133 A13 1.85967 0.00001 -0.00007 0.00025 0.00019 1.85985 A14 1.77833 -0.00000 -0.00052 0.00024 -0.00028 1.77805 A15 1.99244 -0.00000 0.00003 -0.00026 -0.00022 1.99221 A16 1.76314 0.00004 -0.00027 0.00071 0.00045 1.76359 A17 1.98176 -0.00000 0.00024 -0.00013 0.00011 1.98187 A18 2.06024 -0.00003 0.00046 -0.00064 -0.00018 2.06006 A19 1.80955 0.00001 -0.00004 0.00001 -0.00003 1.80952 A20 1.90869 0.00000 -0.00047 0.00037 -0.00010 1.90859 A21 1.92441 -0.00000 0.00042 -0.00024 0.00018 1.92460 A22 1.93611 -0.00002 0.00052 -0.00070 -0.00018 1.93593 A23 1.99779 0.00001 -0.00006 0.00015 0.00009 1.99789 A24 1.88563 0.00000 -0.00037 0.00040 0.00002 1.88565 A25 1.80115 -0.00004 0.00044 -0.00058 -0.00014 1.80101 A26 1.94724 0.00002 0.00081 -0.00033 0.00048 1.94773 A27 1.92722 0.00001 0.00017 -0.00014 0.00003 1.92724 A28 1.95925 0.00002 -0.00013 0.00035 0.00022 1.95947 A29 1.95294 0.00001 -0.00101 0.00086 -0.00015 1.95279 A30 1.87684 -0.00002 -0.00025 -0.00017 -0.00041 1.87643 A31 1.86630 0.00000 -0.00020 0.00029 0.00009 1.86639 A32 1.79325 0.00001 -0.00031 0.00023 -0.00008 1.79317 A33 1.99126 -0.00002 0.00018 -0.00036 -0.00018 1.99108 A34 1.78857 0.00002 -0.00042 0.00086 0.00044 1.78900 A35 1.99050 -0.00001 0.00019 -0.00042 -0.00023 1.99026 A36 2.01133 0.00000 0.00044 -0.00040 0.00004 2.01137 A37 1.62643 -0.00002 0.00079 -0.00105 -0.00027 1.62616 A38 2.00869 0.00003 0.00001 0.00056 0.00058 2.00926 A39 1.99083 -0.00001 -0.00048 0.00006 -0.00042 1.99040 A40 1.98863 0.00000 -0.00053 0.00056 0.00003 1.98866 A41 1.98888 0.00001 0.00022 -0.00007 0.00016 1.98903 A42 1.85954 -0.00002 0.00002 -0.00010 -0.00007 1.85946 A43 1.99393 0.00004 -0.00009 0.00025 0.00016 1.99410 A44 1.93050 0.00004 0.00020 0.00023 0.00043 1.93093 A45 1.91798 0.00001 -0.00025 0.00018 -0.00007 1.91791 A46 1.87589 -0.00004 0.00021 -0.00027 -0.00006 1.87583 A47 1.87160 -0.00003 -0.00023 -0.00015 -0.00038 1.87122 A48 1.86881 -0.00002 0.00018 -0.00029 -0.00011 1.86870 A49 1.91960 -0.00000 0.00034 -0.00014 0.00021 1.91981 A50 1.92995 0.00003 -0.00052 0.00048 -0.00003 1.92992 A51 1.98675 0.00002 0.00009 0.00009 0.00018 1.98693 A52 1.86952 -0.00000 0.00024 -0.00013 0.00011 1.86962 A53 1.87667 -0.00001 -0.00001 -0.00008 -0.00009 1.87658 A54 1.87679 -0.00004 -0.00013 -0.00025 -0.00039 1.87640 A55 1.89501 0.00000 0.00014 -0.00009 0.00005 1.89506 A56 1.94910 0.00000 0.00017 -0.00005 0.00012 1.94922 A57 1.92700 -0.00001 0.00031 -0.00029 0.00002 1.92702 A58 1.94476 -0.00001 0.00012 -0.00011 0.00001 1.94477 A59 1.87696 0.00000 -0.00023 0.00012 -0.00011 1.87685 A60 1.88390 0.00001 -0.00022 0.00017 -0.00005 1.88385 A61 1.87922 0.00001 -0.00020 0.00020 0.00000 1.87923 D1 -0.02251 0.00003 -0.00034 0.00015 -0.00019 -0.02270 D2 2.07574 0.00002 -0.00082 0.00047 -0.00035 2.07539 D3 -2.09898 -0.00000 -0.00080 -0.00003 -0.00083 -2.09981 D4 2.06903 0.00001 -0.00112 0.00038 -0.00074 2.06829 D5 -2.11591 0.00001 -0.00160 0.00070 -0.00090 -2.11680 D6 -0.00744 -0.00002 -0.00158 0.00020 -0.00138 -0.00882 D7 -2.11463 0.00000 -0.00091 -0.00001 -0.00092 -2.11555 D8 -0.01638 -0.00000 -0.00139 0.00031 -0.00108 -0.01746 D9 2.09208 -0.00003 -0.00137 -0.00019 -0.00156 2.09052 D10 -1.23731 -0.00003 0.00068 -0.00059 0.00009 -1.23722 D11 0.63860 -0.00001 0.00003 0.00054 0.00057 0.63917 D12 2.82818 -0.00002 0.00046 -0.00000 0.00046 2.82864 D13 2.95268 -0.00001 0.00086 -0.00024 0.00062 2.95329 D14 -1.45459 0.00001 0.00021 0.00089 0.00110 -1.45350 D15 0.73499 0.00001 0.00064 0.00034 0.00098 0.73597 D16 0.86667 -0.00001 0.00136 -0.00075 0.00061 0.86728 D17 2.74258 0.00001 0.00071 0.00038 0.00109 2.74367 D18 -1.35102 0.00001 0.00114 -0.00016 0.00098 -1.35004 D19 1.24927 -0.00000 0.00016 0.00009 0.00025 1.24952 D20 -0.59115 -0.00004 0.00067 -0.00085 -0.00019 -0.59134 D21 -2.83198 -0.00000 0.00045 -0.00007 0.00038 -2.83160 D22 -0.86943 0.00000 0.00018 0.00012 0.00030 -0.86913 D23 -2.70986 -0.00004 0.00068 -0.00082 -0.00014 -2.70999 D24 1.33250 0.00000 0.00046 -0.00003 0.00043 1.33294 D25 -2.94041 0.00002 0.00070 -0.00005 0.00065 -2.93976 D26 1.50236 -0.00003 0.00120 -0.00099 0.00021 1.50257 D27 -0.73847 0.00002 0.00098 -0.00021 0.00078 -0.73769 D28 -1.21036 -0.00001 0.00064 -0.00030 0.00033 -1.21003 D29 3.00682 0.00001 0.00027 0.00033 0.00060 3.00741 D30 0.93586 0.00000 0.00077 -0.00024 0.00052 0.93638 D31 0.64097 0.00000 -0.00004 0.00029 0.00024 0.64122 D32 -1.42504 0.00002 -0.00041 0.00092 0.00051 -1.42453 D33 2.78719 0.00002 0.00009 0.00035 0.00044 2.78763 D34 2.86448 -0.00002 0.00048 -0.00007 0.00040 2.86488 D35 0.79846 0.00001 0.00011 0.00056 0.00067 0.79913 D36 -1.27249 0.00000 0.00061 -0.00001 0.00059 -1.27190 D37 0.94164 0.00002 -0.00030 0.00074 0.00044 0.94208 D38 3.00720 0.00003 -0.00046 0.00097 0.00051 3.00771 D39 -1.11869 0.00002 -0.00083 0.00136 0.00053 -1.11816 D40 -0.97351 0.00000 -0.00000 0.00020 0.00019 -0.97332 D41 1.09205 0.00001 -0.00017 0.00043 0.00026 1.09231 D42 -3.03385 0.00000 -0.00054 0.00082 0.00028 -3.03356 D43 3.13859 -0.00000 -0.00038 0.00019 -0.00019 3.13840 D44 -1.07904 0.00000 -0.00054 0.00042 -0.00012 -1.07916 D45 1.07826 -0.00000 -0.00091 0.00081 -0.00010 1.07816 D46 3.11819 -0.00001 -0.00099 0.00094 -0.00004 3.11815 D47 -1.07758 -0.00001 -0.00095 0.00086 -0.00009 -1.07767 D48 1.00985 -0.00001 -0.00091 0.00085 -0.00007 1.00978 D49 -1.02846 -0.00000 -0.00086 0.00098 0.00012 -1.02834 D50 1.05895 -0.00000 -0.00082 0.00089 0.00007 1.05902 D51 -3.13680 -0.00000 -0.00078 0.00088 0.00009 -3.13671 D52 1.02980 0.00002 -0.00067 0.00135 0.00068 1.03049 D53 3.11722 0.00002 -0.00063 0.00127 0.00064 3.11785 D54 -1.07854 0.00002 -0.00060 0.00125 0.00066 -1.07788 D55 -0.02893 0.00002 -0.00047 0.00007 -0.00040 -0.02933 D56 -2.13610 0.00000 -0.00099 0.00016 -0.00083 -2.13693 D57 2.06088 0.00001 -0.00132 0.00068 -0.00064 2.06024 D58 2.01803 0.00001 -0.00080 0.00018 -0.00062 2.01741 D59 -0.08915 0.00000 -0.00132 0.00027 -0.00105 -0.09019 D60 -2.17534 0.00001 -0.00164 0.00079 -0.00086 -2.17620 D61 -2.12599 0.00001 -0.00093 0.00027 -0.00066 -2.12664 D62 2.05002 -0.00001 -0.00145 0.00036 -0.00109 2.04894 D63 -0.03617 0.00000 -0.00178 0.00088 -0.00090 -0.03707 D64 2.94744 0.00003 0.00110 0.00176 0.00286 2.95029 D65 -1.30388 0.00004 0.00131 0.00170 0.00301 -1.30087 D66 0.86244 0.00002 0.00166 0.00120 0.00286 0.86529 D67 1.27621 0.00001 0.00017 0.00037 0.00054 1.27675 D68 -0.60301 -0.00001 0.00075 -0.00032 0.00043 -0.60258 D69 -2.78883 -0.00002 0.00039 -0.00018 0.00021 -2.78862 D70 -2.90800 0.00002 0.00134 -0.00020 0.00115 -2.90685 D71 1.49596 0.00000 0.00192 -0.00088 0.00103 1.49700 D72 -0.68985 -0.00000 0.00156 -0.00075 0.00081 -0.68904 D73 -0.79581 0.00001 0.00021 0.00045 0.00066 -0.79515 D74 -2.67503 -0.00000 0.00078 -0.00023 0.00055 -2.67448 D75 1.42234 -0.00001 0.00042 -0.00010 0.00033 1.42266 D76 -0.96896 -0.00001 -0.00008 -0.00067 -0.00075 -0.96971 D77 -3.05114 -0.00004 -0.00036 -0.00092 -0.00128 -3.05241 D78 1.09301 -0.00003 -0.00015 -0.00118 -0.00133 1.09168 D79 0.96567 -0.00000 -0.00053 -0.00001 -0.00054 0.96513 D80 -1.11651 -0.00003 -0.00081 -0.00026 -0.00107 -1.11757 D81 3.02764 -0.00002 -0.00060 -0.00052 -0.00112 3.02652 D82 3.13777 0.00000 -0.00034 -0.00015 -0.00049 3.13727 D83 1.05558 -0.00003 -0.00062 -0.00040 -0.00102 1.05457 D84 -1.08346 -0.00001 -0.00041 -0.00066 -0.00107 -1.08453 D85 -0.94211 -0.00001 -0.00483 0.00020 -0.00463 -0.94674 D86 1.17709 -0.00000 -0.00447 0.00020 -0.00427 1.17281 D87 -3.04637 -0.00000 -0.00428 0.00008 -0.00419 -3.05056 D88 0.90733 -0.00001 -0.00416 -0.00044 -0.00460 0.90273 D89 3.02652 -0.00001 -0.00380 -0.00044 -0.00425 3.02228 D90 -1.19693 -0.00001 -0.00361 -0.00056 -0.00417 -1.20110 D91 3.11574 -0.00001 -0.00422 -0.00021 -0.00443 3.11131 D92 -1.04825 0.00000 -0.00386 -0.00022 -0.00408 -1.05232 D93 1.01148 0.00000 -0.00367 -0.00033 -0.00400 1.00749 D94 2.97864 -0.00003 -0.00456 -0.00108 -0.00564 2.97300 D95 -1.24328 -0.00001 -0.00437 -0.00103 -0.00540 -1.24869 D96 0.87157 -0.00002 -0.00486 -0.00094 -0.00580 0.86576 D97 1.13958 -0.00000 -0.00538 0.00023 -0.00516 1.13443 D98 -3.08234 0.00001 -0.00519 0.00027 -0.00492 -3.08726 D99 -0.96749 -0.00000 -0.00568 0.00037 -0.00532 -0.97280 D100 -1.06868 -0.00000 -0.00488 -0.00038 -0.00525 -1.07393 D101 0.99258 0.00001 -0.00468 -0.00033 -0.00501 0.98757 D102 3.10743 -0.00000 -0.00518 -0.00024 -0.00541 3.10202 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.011068 0.001800 NO RMS Displacement 0.001815 0.001200 NO Predicted change in Energy=-8.897735D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006824 -0.028458 -0.031022 2 6 0 0.008181 0.011227 1.525471 3 6 0 1.514108 -0.009931 1.901897 4 6 0 2.084725 1.378327 1.518290 5 6 0 2.054250 1.371553 -0.039023 6 6 0 1.511494 -0.033784 -0.374538 7 6 0 2.120513 -0.910953 0.761634 8 6 0 3.656942 -0.986613 0.736464 9 1 0 4.151932 -0.017465 0.697042 10 1 0 4.031395 -1.510870 1.619798 11 1 0 3.987226 -1.554546 -0.137962 12 6 0 1.611345 -2.360464 0.771830 13 1 0 1.934742 -2.876952 -0.136607 14 1 0 2.029805 -2.908759 1.620106 15 1 0 0.527735 -2.445781 0.829149 16 1 0 1.735464 -0.366233 -1.390409 17 1 0 3.046398 1.543577 -0.461142 18 1 0 1.397754 2.160807 -0.410666 19 1 0 3.110963 1.463575 1.888679 20 8 0 1.307708 2.418010 2.122063 21 1 0 1.775588 3.252102 2.014875 22 6 0 1.788923 -0.402034 3.344324 23 1 0 2.861212 -0.426847 3.559108 24 1 0 1.332753 0.317549 4.028313 25 1 0 1.376362 -1.387406 3.575804 26 1 0 -0.479039 0.899764 1.922783 27 1 0 -0.501183 -0.854670 1.952153 28 1 0 -0.495427 -0.919297 -0.412194 29 1 0 -0.498831 0.834378 -0.468417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557000 0.000000 3 C 2.451209 1.552405 0.000000 4 C 2.949082 2.486172 1.549200 0.000000 5 C 2.480332 2.912821 2.442831 1.557626 0.000000 6 C 1.543394 2.423224 2.276562 2.430113 1.543414 7 C 2.423795 2.428128 1.574727 2.411351 2.419768 8 C 3.851034 3.864152 2.627523 2.945515 2.954818 9 H 4.208578 4.225848 2.899974 2.626029 2.621342 10 H 4.595642 4.302549 2.944338 3.485295 3.868999 11 H 4.264269 4.588187 3.558535 3.868388 3.508311 12 C 2.942332 2.960242 2.609887 3.841855 3.844685 13 H 3.441211 3.849119 3.542913 4.568213 4.251305 14 H 3.887777 3.552779 2.957795 4.288647 4.590684 15 H 2.618147 2.606087 2.838500 4.186040 4.201905 16 H 2.224909 3.410035 3.318920 3.409692 2.224358 17 H 3.448957 3.940239 3.216404 2.206869 1.091848 18 H 2.621392 3.209398 3.173892 2.192048 1.091800 19 H 3.942980 3.445067 2.172865 1.094358 2.200260 20 O 3.509028 2.799517 2.446625 1.431516 2.514496 21 H 4.251623 3.723777 3.274446 1.962956 2.798681 22 C 3.835153 2.578769 1.519823 2.567408 3.829236 23 H 4.603833 3.530916 2.175972 2.833111 4.102679 24 H 4.284392 2.848253 2.159115 2.826823 4.263180 25 H 4.090424 2.834071 2.172182 3.519151 4.597648 26 H 2.216983 1.088457 2.191031 2.639228 3.238645 27 H 2.207642 1.091461 2.185751 3.444043 3.930788 28 H 1.091394 2.207723 3.196904 3.957654 3.447913 29 H 1.091552 2.215903 3.222293 3.304187 2.644081 6 7 8 9 10 6 C 0.000000 7 C 1.559236 0.000000 8 C 2.597144 1.538497 0.000000 9 H 2.849643 2.220171 1.088953 0.000000 10 H 3.536815 2.178949 1.093315 1.759621 0.000000 11 H 2.915122 2.169817 1.093736 1.756980 1.758857 12 C 2.595684 1.536372 2.464383 3.456852 2.701389 13 H 2.884329 2.169446 2.702148 3.713161 3.057301 14 H 3.537335 2.176334 2.668903 3.703384 2.441405 15 H 2.869560 2.212961 3.453939 4.364514 3.711444 16 H 1.092098 2.253058 2.932667 3.212228 3.955102 17 H 2.202611 2.894333 2.865116 2.236168 3.824941 18 H 2.197833 3.366360 4.040556 3.682035 4.953792 19 H 3.150006 2.808844 2.762085 2.167278 3.125190 20 O 3.505116 3.686924 4.362366 4.006474 4.806957 21 H 4.071374 4.361263 4.810461 4.251325 5.284946 22 C 3.747334 2.653156 3.260699 3.569287 3.038452 23 H 4.177297 2.934085 2.985605 3.166224 2.511047 24 H 4.420462 3.577845 4.235441 4.376914 4.052990 25 H 4.178009 2.949631 3.663814 4.227032 3.300061 26 H 3.179846 3.374112 4.698096 4.877463 5.123180 27 H 3.184057 2.879895 4.334203 4.891595 4.591876 28 H 2.193920 2.867243 4.308841 4.862268 4.997106 29 H 2.191786 3.379374 4.694486 4.869654 5.512148 11 12 13 14 15 11 H 0.000000 12 C 2.668715 0.000000 13 H 2.441608 1.093893 0.000000 14 H 2.959087 1.093301 1.759570 0.000000 15 H 3.701038 1.088474 1.760188 1.759595 0.000000 16 H 2.837453 2.944086 2.813439 3.951490 3.272547 17 H 3.253916 4.338333 4.569702 5.018800 4.891164 18 H 4.536913 4.678228 5.073704 5.497638 4.849198 19 H 3.739541 4.256698 4.932083 4.512022 4.804033 20 O 5.297993 4.974851 5.790628 5.398875 5.092783 21 H 5.712260 5.750916 6.497653 6.178728 5.952222 22 C 4.276346 3.238010 4.273565 3.051987 3.477586 23 H 4.025909 3.615240 4.529863 3.257431 4.119937 24 H 5.282880 4.225405 5.283349 4.085879 4.303336 25 H 4.542753 2.977302 4.038877 2.562471 3.063403 26 H 5.497075 4.040234 4.932647 4.570642 3.660915 27 H 5.000423 2.850150 3.792924 3.276498 2.202600 28 H 4.535738 2.813781 3.132743 3.803288 2.217644 29 H 5.093218 4.024683 4.450432 4.976646 3.673820 16 17 18 19 20 16 H 0.000000 17 H 2.495888 0.000000 18 H 2.731277 1.761121 0.000000 19 H 3.999076 2.352069 2.950967 0.000000 20 O 4.502493 3.234288 2.547347 2.053568 0.000000 21 H 4.968895 3.265681 2.686435 2.235616 0.962347 22 C 4.735169 4.455133 4.563016 2.710570 3.110970 23 H 5.076287 4.480990 4.959512 2.535035 3.545656 24 H 5.476521 4.959328 4.806908 3.008894 2.836610 25 H 5.082816 5.260857 5.336873 3.739429 4.074220 26 H 4.181389 4.304218 3.249241 3.634166 2.353136 27 H 4.051405 4.915375 4.275743 4.292539 3.743179 28 H 2.497931 4.314239 3.615408 4.896748 4.561948 29 H 2.698817 3.615476 2.315121 4.356880 3.532996 21 22 23 24 25 21 H 0.000000 22 C 3.888486 0.000000 23 H 4.134960 1.093870 0.000000 24 H 3.586313 1.092580 1.763651 0.000000 25 H 4.911305 1.093045 1.768540 1.764522 0.000000 26 H 3.259650 2.976426 3.949017 2.838102 3.377298 27 H 4.696083 2.718015 3.751138 3.007966 2.538745 28 H 5.333736 4.426877 5.223099 4.958844 4.430220 29 H 4.145493 4.615141 5.394584 4.882868 4.980803 26 27 28 29 26 H 0.000000 27 H 1.754820 0.000000 28 H 2.959961 2.365238 0.000000 29 H 2.392175 2.951618 1.754579 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 -0.043220 -1.643215 -1.138402 2 6 0 0.424577 -0.229448 -1.593019 3 6 0 0.195672 0.663284 -0.343782 4 6 0 1.273173 0.257203 0.692611 5 6 0 0.842081 -1.174075 1.130562 6 6 0 -0.456295 -1.411100 0.330461 7 6 0 -1.091386 0.012310 0.288262 8 6 0 -1.488930 0.559808 1.669992 9 1 0 -0.693610 0.519767 2.412743 10 1 0 -1.814135 1.600790 1.592939 11 1 0 -2.332483 -0.011437 2.067930 12 6 0 -2.342496 0.111364 -0.597939 13 1 0 -3.145767 -0.503146 -0.181123 14 1 0 -2.709110 1.140819 -0.631449 15 1 0 -2.181264 -0.212438 -1.624550 16 1 0 -1.095970 -2.194463 0.742573 17 1 0 0.680239 -1.232768 2.208753 18 1 0 1.616198 -1.900181 0.874555 19 1 0 1.242204 0.950664 1.538644 20 8 0 2.577300 0.330488 0.106847 21 1 0 3.232801 0.244311 0.806135 22 6 0 0.169935 2.153556 -0.640916 23 1 0 -0.016939 2.742459 0.261760 24 1 0 1.129227 2.476728 -1.052072 25 1 0 -0.604590 2.401815 -1.371140 26 1 0 1.469477 -0.211142 -1.897301 27 1 0 -0.163693 0.139362 -2.435162 28 1 0 -0.879990 -2.004529 -1.738744 29 1 0 0.750349 -2.388649 -1.216256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4790659 1.1097590 1.0419071 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 715.0358006973 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= 3.25D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262137/Gau-2132.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000183 -0.000066 -0.000023 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) = -467.261005378 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 -0.000053449 -0.000008343 0.000009840 2 6 0.000023167 0.000021968 0.000003924 3 6 -0.000063174 0.000004987 -0.000031397 4 6 0.000036145 0.000062019 0.000018107 5 6 0.000023904 0.000003823 -0.000015002 6 6 0.000008215 -0.000053763 -0.000104331 7 6 0.000001572 0.000034498 0.000085001 8 6 -0.000009965 -0.000007924 -0.000006801 9 1 0.000002574 0.000020020 0.000005588 10 1 -0.000007825 0.000012552 -0.000016726 11 1 -0.000004088 0.000004231 0.000007598 12 6 0.000010844 -0.000006340 -0.000004712 13 1 0.000004367 0.000008879 0.000005590 14 1 -0.000018005 0.000000214 -0.000019273 15 1 0.000013066 -0.000008601 0.000002276 16 1 -0.000009019 0.000022279 0.000034560 17 1 -0.000013881 -0.000013763 0.000026733 18 1 0.000002045 -0.000001988 -0.000004201 19 1 -0.000035159 -0.000014735 -0.000027463 20 8 0.000018043 -0.000140248 0.000044807 21 1 0.000019247 0.000060139 -0.000048124 22 6 0.000015017 -0.000014017 0.000069441 23 1 -0.000016834 0.000008160 -0.000015593 24 1 0.000008311 -0.000014672 -0.000019369 25 1 0.000007020 0.000007756 -0.000020390 26 1 0.000009656 -0.000017681 -0.000006763 27 1 -0.000001331 0.000001492 0.000008694 28 1 0.000015507 0.000031218 0.000012363 29 1 0.000014032 -0.000002162 0.000005625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140248 RMS 0.000030825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078991 RMS 0.000014125 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= -7.40D-07 DEPred=-8.90D-07 R= 8.31D-01 Trust test= 8.31D-01 RLast= 2.22D-02 DXMaxT set to 7.11D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00236 0.00377 0.00391 0.00843 Eigenvalues --- 0.01324 0.02195 0.02323 0.02720 0.02960 Eigenvalues --- 0.03561 0.03722 0.04281 0.04336 0.04709 Eigenvalues --- 0.05010 0.05062 0.05111 0.05120 0.05206 Eigenvalues --- 0.05317 0.05431 0.05531 0.05581 0.05582 Eigenvalues --- 0.05760 0.05964 0.06332 0.06743 0.06818 Eigenvalues --- 0.06856 0.07079 0.07628 0.08041 0.09055 Eigenvalues --- 0.09353 0.10610 0.11054 0.12907 0.13809 Eigenvalues --- 0.15301 0.15945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16032 0.16079 0.16203 0.16302 Eigenvalues --- 0.17484 0.21827 0.23507 0.25079 0.25626 Eigenvalues --- 0.26301 0.27602 0.28102 0.28210 0.28589 Eigenvalues --- 0.29048 0.30514 0.31912 0.32031 0.32060 Eigenvalues --- 0.32096 0.32124 0.32192 0.32202 0.32216 Eigenvalues --- 0.32233 0.32255 0.32270 0.32276 0.32388 Eigenvalues --- 0.32468 0.32717 0.33020 0.33271 0.44599 Eigenvalues --- 0.59502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.24670640D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12508 -0.05714 -0.08236 0.00595 0.00449 RFO-DIIS coefs: 0.00399 Iteration 1 RMS(Cart)= 0.00051481 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94230 0.00001 -0.00003 -0.00004 -0.00007 2.94223 R2 2.91659 0.00002 -0.00002 0.00004 0.00001 2.91661 R3 2.06244 -0.00004 0.00002 -0.00012 -0.00010 2.06234 R4 2.06273 -0.00001 -0.00002 -0.00002 -0.00005 2.06269 R5 2.93362 -0.00002 -0.00002 -0.00006 -0.00008 2.93354 R6 2.05689 -0.00002 -0.00000 -0.00007 -0.00008 2.05681 R7 2.06256 0.00000 -0.00002 0.00002 -0.00000 2.06256 R8 2.92756 -0.00001 -0.00011 0.00003 -0.00008 2.92748 R9 2.97580 -0.00004 -0.00005 -0.00013 -0.00019 2.97562 R10 2.87205 0.00002 0.00004 0.00002 0.00005 2.87210 R11 2.94349 -0.00001 -0.00003 0.00003 -0.00000 2.94349 R12 2.06804 -0.00004 0.00003 -0.00015 -0.00011 2.06792 R13 2.70517 -0.00008 -0.00002 -0.00015 -0.00017 2.70501 R14 2.91663 -0.00001 0.00008 -0.00002 0.00006 2.91669 R15 2.06329 -0.00002 0.00001 -0.00009 -0.00007 2.06322 R16 2.06320 -0.00000 -0.00003 0.00000 -0.00002 2.06318 R17 2.94653 0.00001 -0.00007 0.00009 0.00002 2.94655 R18 2.06377 -0.00004 -0.00001 -0.00012 -0.00013 2.06363 R19 2.90734 -0.00002 -0.00001 -0.00004 -0.00006 2.90728 R20 2.90332 0.00000 -0.00002 0.00001 -0.00002 2.90330 R21 2.05782 0.00002 -0.00001 0.00004 0.00003 2.05785 R22 2.06607 -0.00002 -0.00002 -0.00006 -0.00008 2.06598 R23 2.06686 -0.00001 -0.00001 -0.00003 -0.00004 2.06682 R24 2.06716 -0.00001 -0.00003 -0.00002 -0.00004 2.06711 R25 2.06604 -0.00002 -0.00002 -0.00006 -0.00008 2.06596 R26 2.05692 -0.00001 0.00001 -0.00003 -0.00002 2.05689 R27 1.81857 0.00007 -0.00003 0.00011 0.00009 1.81866 R28 2.06711 -0.00002 -0.00002 -0.00006 -0.00007 2.06704 R29 2.06468 -0.00002 -0.00002 -0.00007 -0.00009 2.06458 R30 2.06556 -0.00001 -0.00002 -0.00004 -0.00006 2.06550 A1 1.79439 -0.00001 -0.00005 0.00003 -0.00001 1.79438 A2 1.95018 0.00000 -0.00000 -0.00001 -0.00001 1.95017 A3 1.96150 0.00001 0.00004 0.00001 0.00006 1.96155 A4 1.94776 0.00000 -0.00000 -0.00004 -0.00004 1.94771 A5 1.94460 -0.00000 0.00010 -0.00007 0.00003 1.94464 A6 1.86720 0.00000 -0.00008 0.00006 -0.00002 1.86717 A7 1.81615 0.00001 -0.00001 0.00006 0.00004 1.81619 A8 1.96635 -0.00000 0.00006 -0.00008 -0.00002 1.96634 A9 1.94999 -0.00000 0.00002 0.00006 0.00008 1.95007 A10 1.93568 -0.00000 0.00009 -0.00012 -0.00003 1.93564 A11 1.92528 -0.00000 0.00005 0.00005 0.00010 1.92538 A12 1.87133 -0.00000 -0.00019 0.00003 -0.00016 1.87117 A13 1.85985 0.00000 0.00000 0.00017 0.00018 1.86003 A14 1.77805 0.00001 0.00004 0.00012 0.00017 1.77822 A15 1.99221 0.00000 -0.00005 0.00005 -0.00001 1.99221 A16 1.76359 -0.00001 0.00007 -0.00035 -0.00028 1.76331 A17 1.98187 0.00001 0.00000 0.00008 0.00008 1.98195 A18 2.06006 -0.00001 -0.00005 -0.00009 -0.00014 2.05993 A19 1.80952 0.00001 -0.00003 0.00006 0.00002 1.80954 A20 1.90859 0.00001 -0.00002 0.00004 0.00003 1.90861 A21 1.92460 -0.00002 0.00002 -0.00011 -0.00010 1.92450 A22 1.93593 -0.00001 -0.00003 -0.00019 -0.00022 1.93571 A23 1.99789 0.00002 0.00002 0.00015 0.00017 1.99806 A24 1.88565 0.00001 0.00003 0.00004 0.00008 1.88573 A25 1.80101 0.00000 -0.00003 -0.00000 -0.00003 1.80098 A26 1.94773 -0.00001 0.00012 -0.00020 -0.00008 1.94765 A27 1.92724 0.00001 0.00010 0.00006 0.00016 1.92740 A28 1.95947 0.00000 -0.00003 -0.00001 -0.00005 1.95942 A29 1.95279 -0.00000 0.00000 0.00004 0.00004 1.95283 A30 1.87643 0.00000 -0.00015 0.00011 -0.00004 1.87639 A31 1.86639 -0.00000 0.00006 -0.00012 -0.00007 1.86633 A32 1.79317 -0.00000 -0.00002 0.00021 0.00018 1.79336 A33 1.99108 0.00001 -0.00007 0.00011 0.00004 1.99112 A34 1.78900 -0.00002 0.00005 -0.00029 -0.00024 1.78876 A35 1.99026 -0.00001 -0.00004 -0.00003 -0.00007 1.99019 A36 2.01137 0.00001 0.00004 0.00010 0.00014 2.01151 A37 1.62616 0.00001 -0.00005 0.00011 0.00006 1.62622 A38 2.00926 -0.00002 0.00008 -0.00020 -0.00012 2.00915 A39 1.99040 0.00001 0.00004 0.00019 0.00023 1.99063 A40 1.98866 -0.00001 -0.00002 -0.00018 -0.00020 1.98846 A41 1.98903 -0.00001 0.00001 -0.00000 0.00001 1.98905 A42 1.85946 0.00001 -0.00006 0.00007 0.00002 1.85948 A43 1.99410 -0.00001 0.00005 -0.00007 -0.00002 1.99408 A44 1.93093 -0.00000 0.00011 -0.00003 0.00008 1.93101 A45 1.91791 0.00000 0.00002 0.00002 0.00003 1.91795 A46 1.87583 0.00000 -0.00007 0.00001 -0.00007 1.87576 A47 1.87122 0.00001 -0.00011 0.00007 -0.00004 1.87118 A48 1.86870 0.00000 -0.00001 0.00001 0.00000 1.86871 A49 1.91981 -0.00002 0.00003 -0.00009 -0.00006 1.91975 A50 1.92992 0.00002 0.00003 0.00008 0.00011 1.93003 A51 1.98693 0.00001 0.00011 0.00002 0.00013 1.98706 A52 1.86962 -0.00000 0.00003 -0.00003 -0.00000 1.86962 A53 1.87658 0.00000 -0.00008 0.00005 -0.00003 1.87655 A54 1.87640 -0.00002 -0.00012 -0.00004 -0.00016 1.87624 A55 1.89506 -0.00001 0.00006 -0.00012 -0.00006 1.89500 A56 1.94922 -0.00001 0.00003 -0.00009 -0.00006 1.94917 A57 1.92702 -0.00000 0.00004 -0.00002 0.00002 1.92704 A58 1.94477 -0.00002 0.00000 -0.00011 -0.00011 1.94467 A59 1.87685 0.00001 -0.00003 0.00006 0.00003 1.87687 A60 1.88385 0.00002 -0.00002 0.00007 0.00004 1.88389 A61 1.87923 0.00001 -0.00002 0.00010 0.00008 1.87931 D1 -0.02270 -0.00000 -0.00024 0.00037 0.00013 -0.02257 D2 2.07539 -0.00000 -0.00011 0.00022 0.00011 2.07550 D3 -2.09981 -0.00000 -0.00030 0.00024 -0.00005 -2.09987 D4 2.06829 -0.00000 -0.00027 0.00034 0.00007 2.06837 D5 -2.11680 -0.00000 -0.00014 0.00019 0.00005 -2.11675 D6 -0.00882 -0.00000 -0.00033 0.00022 -0.00011 -0.00894 D7 -2.11555 0.00000 -0.00034 0.00042 0.00008 -2.11548 D8 -0.01746 0.00001 -0.00022 0.00027 0.00005 -0.01741 D9 2.09052 0.00000 -0.00041 0.00030 -0.00011 2.09041 D10 -1.23722 0.00000 0.00018 -0.00027 -0.00009 -1.23731 D11 0.63917 -0.00002 0.00024 -0.00055 -0.00031 0.63886 D12 2.82864 0.00000 0.00024 -0.00021 0.00003 2.82867 D13 2.95329 0.00001 0.00021 -0.00027 -0.00005 2.95324 D14 -1.45350 -0.00002 0.00027 -0.00054 -0.00027 -1.45377 D15 0.73597 0.00000 0.00027 -0.00021 0.00006 0.73604 D16 0.86728 0.00000 0.00025 -0.00027 -0.00002 0.86726 D17 2.74367 -0.00002 0.00031 -0.00055 -0.00023 2.74344 D18 -1.35004 0.00000 0.00031 -0.00021 0.00010 -1.34995 D19 1.24952 -0.00000 0.00025 -0.00039 -0.00015 1.24937 D20 -0.59134 0.00001 0.00015 -0.00012 0.00004 -0.59130 D21 -2.83160 0.00001 0.00022 -0.00013 0.00009 -2.83151 D22 -0.86913 -0.00001 0.00014 -0.00027 -0.00014 -0.86927 D23 -2.70999 0.00000 0.00004 0.00000 0.00005 -2.70994 D24 1.33294 0.00000 0.00011 -0.00001 0.00010 1.33303 D25 -2.93976 -0.00000 0.00028 -0.00027 0.00002 -2.93974 D26 1.50257 0.00001 0.00019 0.00001 0.00020 1.50277 D27 -0.73769 0.00001 0.00025 -0.00000 0.00025 -0.73744 D28 -1.21003 0.00000 0.00004 0.00020 0.00024 -1.20979 D29 3.00741 0.00001 0.00009 0.00037 0.00046 3.00788 D30 0.93638 0.00001 0.00005 0.00036 0.00041 0.93679 D31 0.64122 0.00001 0.00011 0.00026 0.00037 0.64159 D32 -1.42453 0.00002 0.00017 0.00043 0.00060 -1.42393 D33 2.78763 0.00002 0.00012 0.00042 0.00054 2.78817 D34 2.86488 -0.00001 0.00010 -0.00005 0.00006 2.86493 D35 0.79913 0.00000 0.00016 0.00012 0.00028 0.79942 D36 -1.27190 0.00000 0.00012 0.00011 0.00023 -1.27167 D37 0.94208 -0.00001 -0.00001 -0.00025 -0.00026 0.94182 D38 3.00771 -0.00001 -0.00004 -0.00046 -0.00050 3.00721 D39 -1.11816 -0.00000 -0.00001 -0.00036 -0.00038 -1.11854 D40 -0.97332 -0.00001 -0.00005 -0.00037 -0.00042 -0.97374 D41 1.09231 -0.00001 -0.00008 -0.00058 -0.00065 1.09165 D42 -3.03356 -0.00000 -0.00005 -0.00048 -0.00053 -3.03409 D43 3.13840 -0.00000 -0.00008 -0.00014 -0.00022 3.13818 D44 -1.07916 -0.00001 -0.00011 -0.00035 -0.00046 -1.07962 D45 1.07816 0.00000 -0.00008 -0.00026 -0.00034 1.07782 D46 3.11815 0.00000 0.00010 0.00056 0.00066 3.11881 D47 -1.07767 0.00000 0.00011 0.00056 0.00067 -1.07700 D48 1.00978 0.00001 0.00011 0.00061 0.00072 1.01050 D49 -1.02834 0.00001 0.00007 0.00089 0.00096 -1.02738 D50 1.05902 0.00001 0.00008 0.00090 0.00097 1.05999 D51 -3.13671 0.00001 0.00008 0.00094 0.00102 -3.13569 D52 1.03049 -0.00001 0.00013 0.00041 0.00054 1.03103 D53 3.11785 -0.00001 0.00014 0.00042 0.00056 3.11841 D54 -1.07788 -0.00000 0.00014 0.00046 0.00060 -1.07728 D55 -0.02933 -0.00000 -0.00012 -0.00013 -0.00024 -0.02957 D56 -2.13693 -0.00000 -0.00012 -0.00000 -0.00013 -2.13706 D57 2.06024 -0.00001 -0.00008 -0.00005 -0.00013 2.06011 D58 2.01741 0.00000 -0.00017 -0.00013 -0.00030 2.01711 D59 -0.09019 0.00000 -0.00017 -0.00001 -0.00018 -0.09038 D60 -2.17620 0.00000 -0.00013 -0.00006 -0.00019 -2.17639 D61 -2.12664 0.00001 -0.00013 -0.00011 -0.00024 -2.12688 D62 2.04894 0.00001 -0.00013 0.00001 -0.00012 2.04882 D63 -0.03707 0.00001 -0.00009 -0.00004 -0.00013 -0.03720 D64 2.95029 0.00002 0.00048 0.00146 0.00193 2.95223 D65 -1.30087 0.00003 0.00046 0.00155 0.00201 -1.29886 D66 0.86529 0.00003 0.00047 0.00144 0.00191 0.86720 D67 1.27675 -0.00000 0.00010 0.00007 0.00017 1.27692 D68 -0.60258 0.00001 0.00009 -0.00001 0.00008 -0.60251 D69 -2.78862 0.00001 0.00002 0.00009 0.00011 -2.78851 D70 -2.90685 -0.00002 0.00021 -0.00019 0.00003 -2.90682 D71 1.49700 -0.00000 0.00020 -0.00026 -0.00006 1.49694 D72 -0.68904 -0.00000 0.00014 -0.00016 -0.00003 -0.68907 D73 -0.79515 -0.00001 -0.00001 -0.00002 -0.00003 -0.79517 D74 -2.67448 0.00000 -0.00002 -0.00010 -0.00011 -2.67460 D75 1.42266 0.00000 -0.00008 -0.00000 -0.00008 1.42258 D76 -0.96971 0.00001 -0.00014 0.00048 0.00035 -0.96936 D77 -3.05241 0.00003 -0.00019 0.00071 0.00052 -3.05190 D78 1.09168 0.00003 -0.00011 0.00076 0.00065 1.09232 D79 0.96513 0.00001 -0.00007 0.00032 0.00026 0.96539 D80 -1.11757 0.00002 -0.00012 0.00055 0.00043 -1.11715 D81 3.02652 0.00002 -0.00004 0.00060 0.00056 3.02707 D82 3.13727 -0.00001 -0.00005 0.00014 0.00008 3.13735 D83 1.05457 0.00001 -0.00011 0.00036 0.00025 1.05482 D84 -1.08453 0.00001 -0.00003 0.00041 0.00038 -1.08415 D85 -0.94674 0.00001 -0.00041 -0.00008 -0.00049 -0.94723 D86 1.17281 -0.00000 -0.00039 -0.00014 -0.00053 1.17228 D87 -3.05056 0.00000 -0.00032 -0.00014 -0.00046 -3.05102 D88 0.90273 0.00001 -0.00045 -0.00017 -0.00062 0.90211 D89 3.02228 0.00000 -0.00042 -0.00024 -0.00066 3.02162 D90 -1.20110 0.00001 -0.00035 -0.00023 -0.00058 -1.20168 D91 3.11131 -0.00000 -0.00048 -0.00025 -0.00073 3.11058 D92 -1.05232 -0.00001 -0.00046 -0.00031 -0.00077 -1.05309 D93 1.00749 -0.00001 -0.00038 -0.00031 -0.00069 1.00680 D94 2.97300 0.00001 -0.00100 0.00036 -0.00064 2.97236 D95 -1.24869 0.00001 -0.00092 0.00031 -0.00061 -1.24930 D96 0.86576 0.00001 -0.00099 0.00034 -0.00065 0.86512 D97 1.13443 -0.00001 -0.00096 0.00012 -0.00085 1.13358 D98 -3.08726 -0.00001 -0.00089 0.00007 -0.00082 -3.08808 D99 -0.97280 -0.00001 -0.00095 0.00010 -0.00086 -0.97366 D100 -1.07393 0.00000 -0.00091 0.00030 -0.00061 -1.07454 D101 0.98757 0.00000 -0.00083 0.00025 -0.00058 0.98699 D102 3.10202 0.00000 -0.00090 0.00028 -0.00062 3.10140 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002537 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-2.121051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006595 -0.028177 -0.030960 2 6 0 0.007990 0.011439 1.525497 3 6 0 1.513863 -0.009992 1.901948 4 6 0 2.085008 1.377995 1.518315 5 6 0 2.054341 1.371312 -0.038994 6 6 0 1.511270 -0.033943 -0.374481 7 6 0 2.120351 -0.910937 0.761806 8 6 0 3.656778 -0.986038 0.736598 9 1 0 4.151394 -0.016706 0.696532 10 1 0 4.031547 -1.509527 1.620198 11 1 0 3.987256 -1.554352 -0.137478 12 6 0 1.611688 -2.360616 0.771879 13 1 0 1.934743 -2.876664 -0.136901 14 1 0 2.030744 -2.909084 1.619695 15 1 0 0.528166 -2.446460 0.829823 16 1 0 1.735159 -0.366364 -1.390303 17 1 0 3.046487 1.543060 -0.461128 18 1 0 1.398077 2.160724 -0.410677 19 1 0 3.111355 1.462730 1.888339 20 8 0 1.308618 2.417831 2.122424 21 1 0 1.776028 3.252035 2.013660 22 6 0 1.788577 -0.402330 3.344359 23 1 0 2.860808 -0.426667 3.559289 24 1 0 1.331945 0.316815 4.028422 25 1 0 1.376461 -1.387962 3.575378 26 1 0 -0.479036 0.900025 1.922825 27 1 0 -0.501661 -0.854265 1.952224 28 1 0 -0.495856 -0.918836 -0.412136 29 1 0 -0.498833 0.834762 -0.468353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556962 0.000000 3 C 2.451188 1.552362 0.000000 4 C 2.949131 2.486269 1.549158 0.000000 5 C 2.480302 2.912807 2.442821 1.557626 0.000000 6 C 1.543401 2.423185 2.276557 2.430108 1.543444 7 C 2.423987 2.428183 1.574628 2.410968 2.419566 8 C 3.851037 3.864062 2.627316 2.944519 2.954056 9 H 4.208175 4.225609 2.899938 2.624970 2.620157 10 H 4.595755 4.302478 2.943930 3.483846 3.868010 11 H 4.264531 4.588218 3.558368 3.867668 3.507902 12 C 2.942983 2.960816 2.609992 3.841668 3.844574 13 H 3.441345 3.849296 3.542859 4.567761 4.250787 14 H 3.888633 3.553852 2.958305 4.288621 4.590599 15 H 2.619366 2.606878 2.838560 4.186196 4.202314 16 H 2.224886 3.409946 3.318868 3.409580 2.224282 17 H 3.448881 3.940179 3.216370 2.206781 1.091810 18 H 2.621392 3.209445 3.173901 2.192156 1.091788 19 H 3.942848 3.445109 2.172804 1.094297 2.200057 20 O 3.509313 2.799764 2.446439 1.431429 2.514564 21 H 4.251018 3.723671 3.274451 1.962870 2.797850 22 C 3.835132 2.578751 1.519851 2.567463 3.829298 23 H 4.603827 3.530839 2.175928 2.832710 4.102531 24 H 4.284175 2.847937 2.159118 2.827339 4.263531 25 H 4.090382 2.834263 2.172107 3.519100 4.597478 26 H 2.216906 1.088416 2.190938 2.639394 3.238649 27 H 2.207660 1.091459 2.185786 3.444143 3.930813 28 H 1.091341 2.207644 3.196865 3.957642 3.447828 29 H 1.091528 2.215890 3.222248 3.304268 2.644037 6 7 8 9 10 6 C 0.000000 7 C 1.559246 0.000000 8 C 2.596958 1.538468 0.000000 9 H 2.849145 2.220145 1.088969 0.000000 10 H 3.536650 2.178948 1.093272 1.759556 0.000000 11 H 2.915189 2.169799 1.093712 1.756949 1.758805 12 C 2.595695 1.536362 2.464367 3.456834 2.701799 13 H 2.883892 2.169379 2.702383 3.713154 3.058275 14 H 3.537376 2.176372 2.668699 3.703409 2.441715 15 H 2.870032 2.213032 3.453946 4.364545 3.711632 16 H 1.092027 2.253110 2.932630 3.211749 3.955166 17 H 2.202576 2.894028 2.864147 2.234696 3.823683 18 H 2.197882 3.366229 4.039811 3.680742 4.952813 19 H 3.149708 2.808106 2.760518 2.165829 3.122974 20 O 3.505253 3.686583 4.361272 4.005186 4.805280 21 H 4.070745 4.360738 4.809300 4.249924 5.283432 22 C 3.747317 2.652987 3.260569 3.569677 3.038014 23 H 4.177324 2.934060 2.985641 3.166869 2.510635 24 H 4.420492 3.577673 4.235373 4.377444 4.052520 25 H 4.177670 2.949087 3.663340 4.227097 3.299543 26 H 3.179816 3.374072 4.697800 4.876994 5.122780 27 H 3.184082 2.880149 4.334481 4.891747 4.592340 28 H 2.193856 2.867533 4.309116 4.862090 4.997667 29 H 2.191796 3.379480 4.694286 4.868939 5.511994 11 12 13 14 15 11 H 0.000000 12 C 2.668392 0.000000 13 H 2.441581 1.093869 0.000000 14 H 2.958191 1.093259 1.759515 0.000000 15 H 3.700923 1.088461 1.760139 1.759448 0.000000 16 H 2.837750 2.944031 2.812908 3.951313 3.273009 17 H 3.253269 4.337931 4.568923 5.018281 4.891296 18 H 4.536549 4.678310 5.073286 5.497784 4.849921 19 H 3.738171 4.255991 4.931161 4.511391 4.803654 20 O 5.297216 4.974875 5.790359 5.399095 5.093255 21 H 5.711242 5.750729 6.497003 6.178954 5.952435 22 C 4.276042 3.237874 4.273507 3.052365 3.477068 23 H 4.025748 3.615262 4.530111 3.257826 4.119560 24 H 5.282676 4.225159 5.283141 4.086161 4.302648 25 H 4.541942 2.976742 4.038431 2.562537 3.062367 26 H 5.496961 4.040740 4.932766 4.571673 3.661703 27 H 5.000735 2.851061 3.793494 3.278099 2.203499 28 H 4.536255 2.814669 3.133154 3.804357 2.219171 29 H 5.093362 4.025284 4.450487 4.977458 3.675106 16 17 18 19 20 16 H 0.000000 17 H 2.495766 0.000000 18 H 2.731202 1.761053 0.000000 19 H 3.998624 2.351735 2.950930 0.000000 20 O 4.502547 3.234216 2.547686 2.053503 0.000000 21 H 4.968042 3.264849 2.685371 2.236160 0.962392 22 C 4.735100 4.455178 4.563116 2.710753 3.110755 23 H 5.076336 4.480855 4.959315 2.534693 3.544721 24 H 5.476485 4.959778 4.807283 3.009880 2.836837 25 H 5.082353 5.260538 5.336878 3.739305 4.074278 26 H 4.181293 4.304189 3.249330 3.634382 2.353567 27 H 4.051406 4.915363 4.275800 4.292602 3.743353 28 H 2.497891 4.314108 3.615338 4.896531 4.562178 29 H 2.698780 3.615388 2.315117 4.356811 3.533428 21 22 23 24 25 21 H 0.000000 22 C 3.889126 0.000000 23 H 4.135041 1.093831 0.000000 24 H 3.587756 1.092531 1.763597 0.000000 25 H 4.912045 1.093014 1.768512 1.764510 0.000000 26 H 3.259680 2.976400 3.948757 2.837837 3.377674 27 H 4.696099 2.717992 3.751227 3.007348 2.539056 28 H 5.333114 4.426813 5.223183 4.958452 4.430115 29 H 4.144707 4.615129 5.394469 4.882725 4.980862 26 27 28 29 26 H 0.000000 27 H 1.754683 0.000000 28 H 2.959828 2.365248 0.000000 29 H 2.392151 2.951612 1.754501 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 -0.043164 -1.643371 -1.138528 2 6 0 0.424559 -0.229640 -1.593203 3 6 0 0.195672 0.663166 -0.344069 4 6 0 1.272946 0.257245 0.692560 5 6 0 0.841968 -1.174088 1.130440 6 6 0 -0.456403 -1.411145 0.330278 7 6 0 -1.091234 0.012397 0.288249 8 6 0 -1.488007 0.559783 1.670213 9 1 0 -0.692496 0.518942 2.412741 10 1 0 -1.812434 1.600997 1.593637 11 1 0 -2.331829 -0.010948 2.068251 12 6 0 -2.342778 0.111621 -0.597302 13 1 0 -3.145628 -0.503360 -0.180433 14 1 0 -2.709750 1.140927 -0.630129 15 1 0 -2.182071 -0.211492 -1.624199 16 1 0 -1.095999 -2.194459 0.742419 17 1 0 0.680034 -1.232728 2.208580 18 1 0 1.616090 -1.900223 0.874579 19 1 0 1.241550 0.950517 1.538655 20 8 0 2.577089 0.330956 0.107098 21 1 0 3.232464 0.243115 0.806359 22 6 0 0.169770 2.153432 -0.641360 23 1 0 -0.016424 2.742373 0.261384 24 1 0 1.128720 2.476528 -1.053243 25 1 0 -0.605322 2.401522 -1.370992 26 1 0 1.469421 -0.211321 -1.897468 27 1 0 -0.163573 0.139101 -2.435470 28 1 0 -0.879843 -2.004750 -1.738861 29 1 0 0.750399 -2.388788 -1.216271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4789672 1.1098513 1.0420213 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 715.0497351843 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= 3.25D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262137/Gau-2132.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000008 -0.000060 0.000005 Ang= 0.01 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) = -467.261005589 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 -0.000017079 -0.000038388 0.000021877 2 6 0.000021492 0.000021191 0.000006033 3 6 -0.000019972 -0.000015264 -0.000011344 4 6 -0.000012132 0.000065641 0.000013906 5 6 -0.000000284 0.000002040 -0.000021331 6 6 0.000010100 0.000015625 -0.000056584 7 6 -0.000018376 -0.000006571 0.000033639 8 6 0.000019829 0.000003520 -0.000017484 9 1 -0.000000535 -0.000006135 0.000003513 10 1 -0.000004477 -0.000008404 0.000005712 11 1 -0.000001973 -0.000005845 -0.000004457 12 6 -0.000005272 0.000004961 -0.000007343 13 1 0.000008903 -0.000000531 -0.000005281 14 1 0.000001636 -0.000005966 0.000003111 15 1 -0.000013990 0.000013500 -0.000004339 16 1 0.000001527 -0.000001525 -0.000001047 17 1 0.000003411 -0.000005179 0.000013590 18 1 -0.000011579 0.000003807 -0.000000077 19 1 -0.000010154 -0.000009623 0.000005286 20 8 0.000023662 -0.000060881 0.000035531 21 1 -0.000006079 0.000030771 -0.000034750 22 6 0.000009976 -0.000004151 0.000026716 23 1 0.000003680 0.000004445 -0.000006644 24 1 -0.000001899 0.000002977 0.000001324 25 1 -0.000001742 -0.000006997 -0.000008391 26 1 0.000001787 0.000013939 0.000002396 27 1 0.000009677 -0.000014678 0.000002011 28 1 -0.000001480 -0.000004504 0.000003310 29 1 0.000011344 0.000012222 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065641 RMS 0.000017260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030223 RMS 0.000008184 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= -2.11D-07 DEPred=-2.12D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 5.57D-03 DXMaxT set to 7.11D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00239 0.00354 0.00395 0.00806 Eigenvalues --- 0.00866 0.02203 0.02543 0.02826 0.03377 Eigenvalues --- 0.03572 0.03701 0.04295 0.04685 0.04884 Eigenvalues --- 0.05052 0.05096 0.05113 0.05203 0.05306 Eigenvalues --- 0.05335 0.05434 0.05543 0.05582 0.05661 Eigenvalues --- 0.05856 0.05976 0.06400 0.06753 0.06822 Eigenvalues --- 0.06854 0.07100 0.07636 0.08060 0.09049 Eigenvalues --- 0.09203 0.10590 0.11083 0.12771 0.13692 Eigenvalues --- 0.15492 0.15969 0.15982 0.16000 0.16000 Eigenvalues --- 0.16003 0.16048 0.16107 0.16230 0.16528 Eigenvalues --- 0.17464 0.21998 0.23425 0.25550 0.25642 Eigenvalues --- 0.26311 0.27729 0.28108 0.28263 0.29058 Eigenvalues --- 0.29088 0.30354 0.31909 0.32053 0.32057 Eigenvalues --- 0.32096 0.32129 0.32193 0.32203 0.32217 Eigenvalues --- 0.32233 0.32258 0.32270 0.32315 0.32389 Eigenvalues --- 0.32616 0.32913 0.33133 0.36538 0.43905 Eigenvalues --- 0.58995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.05713290D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54756 -0.27609 -0.24594 -0.14694 0.10477 RFO-DIIS coefs: 0.02606 -0.00943 Iteration 1 RMS(Cart)= 0.00036029 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94223 -0.00000 -0.00026 0.00024 -0.00002 2.94221 R2 2.91661 0.00001 0.00018 -0.00014 0.00004 2.91664 R3 2.06234 0.00000 -0.00024 0.00019 -0.00004 2.06229 R4 2.06269 0.00000 -0.00020 0.00017 -0.00003 2.06266 R5 2.93354 -0.00003 -0.00001 -0.00012 -0.00013 2.93341 R6 2.05681 0.00001 -0.00024 0.00022 -0.00002 2.05678 R7 2.06256 0.00001 -0.00015 0.00015 0.00000 2.06256 R8 2.92748 0.00002 -0.00001 -0.00004 -0.00006 2.92743 R9 2.97562 0.00001 -0.00013 0.00002 -0.00010 2.97551 R10 2.87210 0.00001 -0.00013 0.00020 0.00007 2.87217 R11 2.94349 0.00002 -0.00020 0.00020 -0.00000 2.94348 R12 2.06792 -0.00001 -0.00028 0.00020 -0.00007 2.06785 R13 2.70501 -0.00003 -0.00013 -0.00002 -0.00015 2.70486 R14 2.91669 0.00000 0.00023 -0.00015 0.00009 2.91678 R15 2.06322 -0.00000 -0.00024 0.00019 -0.00005 2.06317 R16 2.06318 0.00001 -0.00015 0.00014 -0.00000 2.06318 R17 2.94655 0.00002 0.00006 -0.00005 0.00001 2.94656 R18 2.06363 0.00000 -0.00043 0.00034 -0.00008 2.06355 R19 2.90728 0.00002 0.00010 -0.00009 0.00001 2.90729 R20 2.90330 -0.00001 0.00003 -0.00007 -0.00004 2.90326 R21 2.05785 -0.00001 -0.00015 0.00015 -0.00000 2.05785 R22 2.06598 0.00001 -0.00024 0.00020 -0.00004 2.06594 R23 2.06682 0.00000 -0.00017 0.00015 -0.00002 2.06679 R24 2.06711 0.00001 -0.00019 0.00017 -0.00002 2.06709 R25 2.06596 0.00001 -0.00022 0.00018 -0.00004 2.06592 R26 2.05689 0.00001 -0.00015 0.00017 0.00001 2.05691 R27 1.81866 0.00003 0.00016 -0.00008 0.00007 1.81873 R28 2.06704 0.00000 -0.00022 0.00017 -0.00005 2.06699 R29 2.06458 0.00000 -0.00028 0.00022 -0.00006 2.06453 R30 2.06550 0.00001 -0.00020 0.00016 -0.00003 2.06546 A1 1.79438 0.00000 -0.00015 0.00015 0.00000 1.79438 A2 1.95017 0.00000 -0.00010 0.00010 0.00001 1.95018 A3 1.96155 -0.00000 -0.00004 0.00005 0.00002 1.96157 A4 1.94771 0.00000 0.00022 -0.00021 0.00001 1.94772 A5 1.94464 -0.00001 0.00014 -0.00019 -0.00005 1.94459 A6 1.86717 0.00001 -0.00006 0.00008 0.00001 1.86719 A7 1.81619 0.00001 -0.00006 0.00008 0.00001 1.81621 A8 1.96634 0.00000 -0.00002 0.00005 0.00003 1.96637 A9 1.95007 -0.00001 -0.00003 0.00005 0.00003 1.95009 A10 1.93564 -0.00000 0.00021 -0.00019 0.00002 1.93566 A11 1.92538 -0.00001 0.00014 -0.00014 0.00000 1.92538 A12 1.87117 0.00001 -0.00022 0.00013 -0.00009 1.87108 A13 1.86003 -0.00001 0.00011 -0.00012 -0.00001 1.86002 A14 1.77822 -0.00000 0.00034 -0.00033 0.00001 1.77823 A15 1.99221 0.00000 -0.00011 0.00010 -0.00001 1.99220 A16 1.76331 0.00001 0.00007 -0.00001 0.00006 1.76337 A17 1.98195 0.00000 -0.00002 0.00009 0.00006 1.98201 A18 2.05993 -0.00000 -0.00030 0.00020 -0.00011 2.05982 A19 1.80954 -0.00000 -0.00001 0.00000 -0.00001 1.80953 A20 1.90861 0.00000 0.00015 -0.00014 0.00001 1.90863 A21 1.92450 -0.00001 -0.00015 0.00005 -0.00011 1.92439 A22 1.93571 -0.00000 -0.00035 0.00022 -0.00013 1.93558 A23 1.99806 0.00001 0.00013 0.00000 0.00014 1.99820 A24 1.88573 0.00000 0.00022 -0.00014 0.00009 1.88582 A25 1.80098 0.00000 -0.00023 0.00024 0.00001 1.80099 A26 1.94765 -0.00001 -0.00016 0.00007 -0.00009 1.94756 A27 1.92740 -0.00000 0.00008 0.00005 0.00013 1.92753 A28 1.95942 0.00000 0.00008 -0.00011 -0.00003 1.95940 A29 1.95283 -0.00000 0.00035 -0.00034 0.00001 1.95284 A30 1.87639 0.00001 -0.00012 0.00009 -0.00003 1.87636 A31 1.86633 -0.00001 0.00013 -0.00014 -0.00001 1.86632 A32 1.79336 -0.00002 0.00020 -0.00035 -0.00015 1.79320 A33 1.99112 0.00001 -0.00013 0.00017 0.00004 1.99116 A34 1.78876 0.00001 0.00014 -0.00011 0.00003 1.78879 A35 1.99019 0.00000 -0.00019 0.00017 -0.00002 1.99017 A36 2.01151 0.00000 -0.00007 0.00018 0.00010 2.01162 A37 1.62622 0.00000 -0.00038 0.00042 0.00004 1.62626 A38 2.00915 -0.00000 0.00011 -0.00003 0.00008 2.00923 A39 1.99063 0.00000 0.00026 -0.00015 0.00011 1.99074 A40 1.98846 0.00001 0.00006 -0.00004 0.00002 1.98848 A41 1.98905 -0.00001 0.00000 -0.00021 -0.00021 1.98884 A42 1.85948 -0.00000 -0.00006 0.00002 -0.00004 1.85945 A43 1.99408 0.00001 0.00007 -0.00002 0.00006 1.99413 A44 1.93101 -0.00001 0.00014 -0.00012 0.00002 1.93103 A45 1.91795 -0.00000 0.00010 -0.00009 0.00002 1.91797 A46 1.87576 0.00000 -0.00015 0.00010 -0.00006 1.87570 A47 1.87118 0.00000 -0.00009 0.00006 -0.00003 1.87115 A48 1.86871 0.00000 -0.00010 0.00008 -0.00002 1.86869 A49 1.91975 -0.00001 -0.00008 0.00003 -0.00005 1.91971 A50 1.93003 0.00001 0.00024 -0.00011 0.00012 1.93015 A51 1.98706 -0.00002 0.00015 -0.00013 0.00003 1.98709 A52 1.86962 -0.00000 -0.00005 0.00006 0.00001 1.86963 A53 1.87655 0.00001 -0.00008 0.00007 -0.00002 1.87653 A54 1.87624 0.00001 -0.00020 0.00010 -0.00010 1.87615 A55 1.89500 0.00001 -0.00004 0.00005 0.00001 1.89501 A56 1.94917 -0.00001 -0.00004 -0.00001 -0.00006 1.94911 A57 1.92704 0.00000 -0.00008 0.00011 0.00003 1.92707 A58 1.94467 -0.00001 -0.00009 -0.00002 -0.00011 1.94455 A59 1.87687 0.00000 0.00005 -0.00003 0.00002 1.87690 A60 1.88389 0.00001 0.00008 -0.00003 0.00005 1.88394 A61 1.87931 0.00001 0.00011 -0.00003 0.00007 1.87938 D1 -0.02257 -0.00001 -0.00023 0.00000 -0.00023 -0.02280 D2 2.07550 -0.00001 -0.00003 -0.00015 -0.00019 2.07531 D3 -2.09987 0.00000 -0.00035 0.00009 -0.00026 -2.10012 D4 2.06837 -0.00000 -0.00011 -0.00011 -0.00022 2.06815 D5 -2.11675 -0.00000 0.00009 -0.00026 -0.00017 -2.11693 D6 -0.00894 0.00000 -0.00023 -0.00001 -0.00025 -0.00918 D7 -2.11548 0.00000 -0.00029 0.00010 -0.00018 -2.11566 D8 -0.01741 0.00000 -0.00009 -0.00005 -0.00014 -0.01755 D9 2.09041 0.00001 -0.00041 0.00019 -0.00021 2.09020 D10 -1.23731 0.00001 0.00001 0.00020 0.00022 -1.23710 D11 0.63886 0.00001 0.00029 -0.00010 0.00019 0.63905 D12 2.82867 0.00000 0.00026 -0.00003 0.00023 2.82890 D13 2.95324 0.00000 0.00011 0.00009 0.00021 2.95345 D14 -1.45377 0.00000 0.00039 -0.00021 0.00018 -1.45359 D15 0.73604 -0.00000 0.00036 -0.00014 0.00022 0.73625 D16 0.86726 0.00000 -0.00005 0.00027 0.00022 0.86747 D17 2.74344 0.00000 0.00023 -0.00004 0.00019 2.74362 D18 -1.34995 -0.00000 0.00019 0.00003 0.00023 -1.34972 D19 1.24937 0.00001 0.00028 -0.00006 0.00021 1.24959 D20 -0.59130 0.00000 0.00005 0.00010 0.00015 -0.59116 D21 -2.83151 0.00001 0.00025 0.00003 0.00028 -2.83123 D22 -0.86927 0.00000 0.00023 -0.00007 0.00016 -0.86911 D23 -2.70994 -0.00000 0.00001 0.00009 0.00009 -2.70985 D24 1.33303 0.00000 0.00021 0.00002 0.00023 1.33326 D25 -2.93974 0.00000 0.00028 -0.00003 0.00026 -2.93949 D26 1.50277 -0.00000 0.00005 0.00014 0.00019 1.50296 D27 -0.73744 0.00000 0.00026 0.00006 0.00032 -0.73712 D28 -1.20979 -0.00000 0.00001 0.00005 0.00006 -1.20973 D29 3.00788 -0.00000 0.00035 -0.00014 0.00021 3.00809 D30 0.93679 0.00000 0.00008 0.00008 0.00016 0.93695 D31 0.64159 -0.00000 0.00043 -0.00034 0.00009 0.64168 D32 -1.42393 -0.00000 0.00077 -0.00053 0.00024 -1.42369 D33 2.78817 -0.00000 0.00050 -0.00031 0.00019 2.78836 D34 2.86493 -0.00000 0.00009 -0.00005 0.00004 2.86497 D35 0.79942 0.00000 0.00043 -0.00024 0.00019 0.79960 D36 -1.27167 0.00000 0.00016 -0.00002 0.00014 -1.27153 D37 0.94182 0.00000 -0.00006 0.00009 0.00003 0.94185 D38 3.00721 0.00001 -0.00018 0.00027 0.00010 3.00731 D39 -1.11854 0.00001 0.00006 0.00015 0.00021 -1.11832 D40 -0.97374 0.00001 -0.00029 0.00030 0.00001 -0.97372 D41 1.09165 0.00002 -0.00040 0.00049 0.00009 1.09174 D42 -3.03409 0.00002 -0.00017 0.00037 0.00020 -3.03390 D43 3.13818 0.00000 -0.00013 0.00008 -0.00005 3.13813 D44 -1.07962 0.00001 -0.00024 0.00027 0.00002 -1.07960 D45 1.07782 0.00001 -0.00001 0.00014 0.00014 1.07796 D46 3.11881 0.00000 0.00081 -0.00012 0.00069 3.11951 D47 -1.07700 0.00000 0.00079 -0.00008 0.00071 -1.07629 D48 1.01050 0.00000 0.00081 -0.00006 0.00075 1.01125 D49 -1.02738 -0.00000 0.00085 -0.00013 0.00072 -1.02666 D50 1.05999 -0.00000 0.00083 -0.00009 0.00074 1.06073 D51 -3.13569 -0.00000 0.00085 -0.00007 0.00077 -3.13492 D52 1.03103 0.00001 0.00069 0.00009 0.00077 1.03181 D53 3.11841 0.00001 0.00067 0.00012 0.00079 3.11919 D54 -1.07728 0.00001 0.00068 0.00014 0.00083 -1.07645 D55 -0.02957 -0.00000 -0.00020 0.00004 -0.00016 -0.02973 D56 -2.13706 -0.00000 -0.00008 -0.00001 -0.00009 -2.13715 D57 2.06011 -0.00000 0.00012 -0.00020 -0.00007 2.06004 D58 2.01711 -0.00000 -0.00020 -0.00001 -0.00021 2.01690 D59 -0.09038 -0.00000 -0.00008 -0.00007 -0.00014 -0.09052 D60 -2.17639 -0.00000 0.00012 -0.00025 -0.00013 -2.17652 D61 -2.12688 0.00001 -0.00007 -0.00002 -0.00009 -2.12697 D62 2.04882 0.00001 0.00005 -0.00007 -0.00002 2.04879 D63 -0.03720 0.00000 0.00025 -0.00026 -0.00001 -0.03721 D64 2.95223 0.00002 0.00166 0.00077 0.00243 2.95466 D65 -1.29886 0.00002 0.00162 0.00081 0.00243 -1.29643 D66 0.86720 0.00002 0.00143 0.00099 0.00243 0.86963 D67 1.27692 -0.00001 0.00025 -0.00021 0.00004 1.27696 D68 -0.60251 0.00001 -0.00006 0.00026 0.00021 -0.60230 D69 -2.78851 0.00000 0.00004 0.00002 0.00007 -2.78845 D70 -2.90682 -0.00001 -0.00003 -0.00004 -0.00007 -2.90689 D71 1.49694 0.00000 -0.00034 0.00044 0.00009 1.49703 D72 -0.68907 -0.00001 -0.00024 0.00020 -0.00004 -0.68912 D73 -0.79517 -0.00001 0.00012 -0.00024 -0.00012 -0.79529 D74 -2.67460 0.00001 -0.00019 0.00023 0.00004 -2.67456 D75 1.42258 0.00000 -0.00009 -0.00001 -0.00010 1.42248 D76 -0.96936 -0.00000 -0.00005 -0.00006 -0.00011 -0.96947 D77 -3.05190 -0.00000 0.00001 -0.00024 -0.00023 -3.05213 D78 1.09232 0.00000 0.00004 -0.00007 -0.00003 1.09229 D79 0.96539 -0.00001 0.00019 -0.00035 -0.00016 0.96523 D80 -1.11715 -0.00001 0.00026 -0.00054 -0.00028 -1.11743 D81 3.02707 -0.00001 0.00029 -0.00037 -0.00008 3.02699 D82 3.13735 -0.00000 0.00002 -0.00012 -0.00010 3.13725 D83 1.05482 -0.00000 0.00008 -0.00030 -0.00022 1.05459 D84 -1.08415 0.00000 0.00011 -0.00013 -0.00002 -1.08417 D85 -0.94723 0.00000 0.00000 -0.00025 -0.00025 -0.94748 D86 1.17228 0.00000 -0.00004 -0.00023 -0.00027 1.17201 D87 -3.05102 -0.00000 -0.00001 -0.00026 -0.00027 -3.05128 D88 0.90211 0.00001 -0.00038 0.00023 -0.00014 0.90197 D89 3.02162 0.00001 -0.00042 0.00026 -0.00016 3.02146 D90 -1.20168 0.00000 -0.00039 0.00023 -0.00016 -1.20184 D91 3.11058 -0.00000 -0.00038 -0.00005 -0.00043 3.11016 D92 -1.05309 -0.00000 -0.00042 -0.00003 -0.00044 -1.05353 D93 1.00680 -0.00001 -0.00039 -0.00006 -0.00044 1.00635 D94 2.97236 0.00000 -0.00065 0.00045 -0.00020 2.97216 D95 -1.24930 0.00000 -0.00062 0.00047 -0.00014 -1.24944 D96 0.86512 0.00000 -0.00059 0.00043 -0.00016 0.86496 D97 1.13358 0.00000 -0.00032 0.00014 -0.00018 1.13340 D98 -3.08808 0.00000 -0.00029 0.00017 -0.00013 -3.08820 D99 -0.97366 0.00000 -0.00027 0.00012 -0.00014 -0.97380 D100 -1.07454 0.00000 -0.00036 0.00032 -0.00004 -1.07458 D101 0.98699 0.00000 -0.00033 0.00034 0.00002 0.98701 D102 3.10140 0.00001 -0.00030 0.00030 0.00000 3.10141 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002749 0.001800 NO RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-1.421168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006692 -0.028289 -0.030846 2 6 0 0.008129 0.011572 1.525596 3 6 0 1.513939 -0.009919 1.902017 4 6 0 2.085097 1.378048 1.518451 5 6 0 2.054318 1.371455 -0.038855 6 6 0 1.511378 -0.033885 -0.374418 7 6 0 2.120372 -0.910875 0.761929 8 6 0 3.656791 -0.986219 0.736704 9 1 0 4.151611 -0.017004 0.696405 10 1 0 4.031515 -1.509536 1.620399 11 1 0 3.987176 -1.554789 -0.137225 12 6 0 1.611532 -2.360471 0.771716 13 1 0 1.934510 -2.876318 -0.137190 14 1 0 2.030430 -2.909255 1.619378 15 1 0 0.527993 -2.446216 0.829641 16 1 0 1.735298 -0.366200 -1.390220 17 1 0 3.046438 1.543283 -0.460950 18 1 0 1.398026 2.160822 -0.410576 19 1 0 3.111488 1.462672 1.888263 20 8 0 1.308816 2.417703 2.122823 21 1 0 1.775148 3.252311 2.012206 22 6 0 1.788649 -0.402436 3.344420 23 1 0 2.860842 -0.426118 3.559479 24 1 0 1.331442 0.316208 4.028578 25 1 0 1.377134 -1.388403 3.574993 26 1 0 -0.478842 0.900217 1.922823 27 1 0 -0.501599 -0.854001 1.952500 28 1 0 -0.495635 -0.919057 -0.411864 29 1 0 -0.498826 0.834508 -0.468372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556953 0.000000 3 C 2.451140 1.552294 0.000000 4 C 2.949215 2.486182 1.549127 0.000000 5 C 2.480347 2.912675 2.442783 1.557624 0.000000 6 C 1.543422 2.423195 2.276562 2.430156 1.543491 7 C 2.423859 2.428099 1.574574 2.410962 2.419638 8 C 3.850972 3.864022 2.627342 2.944675 2.954325 9 H 4.208251 4.225732 2.900148 2.625340 2.620508 10 H 4.595639 4.302370 2.943866 3.483830 3.868144 11 H 4.264478 4.588167 3.558375 3.867907 3.508350 12 C 2.942564 2.960713 2.610019 3.841666 3.844523 13 H 3.440793 3.849117 3.542807 4.567652 4.250599 14 H 3.888279 3.553832 2.958512 4.288838 4.590728 15 H 2.618886 2.606786 2.838595 4.186171 4.202210 16 H 2.224896 3.409957 3.318849 3.409564 2.224277 17 H 3.448896 3.940028 3.216302 2.206696 1.091784 18 H 2.621490 3.209338 3.173900 2.192247 1.091786 19 H 3.942804 3.445004 2.172758 1.094258 2.199935 20 O 3.509515 2.799631 2.446258 1.431349 2.514610 21 H 4.250157 3.723108 3.274526 1.962836 2.796856 22 C 3.835072 2.578716 1.519889 2.567521 3.829337 23 H 4.603789 3.530754 2.175902 2.832418 4.102409 24 H 4.283989 2.847609 2.159149 2.827762 4.263814 25 H 4.090244 2.834455 2.172046 3.519066 4.597314 26 H 2.216910 1.088403 2.190880 2.639246 3.238386 27 H 2.207673 1.091461 2.185730 3.444043 3.930758 28 H 1.091318 2.207623 3.196712 3.957649 3.447875 29 H 1.091511 2.215882 3.222270 3.304476 2.644115 6 7 8 9 10 6 C 0.000000 7 C 1.559253 0.000000 8 C 2.596985 1.538471 0.000000 9 H 2.849172 2.220186 1.088967 0.000000 10 H 3.536655 2.178952 1.093250 1.759499 0.000000 11 H 2.915303 2.169806 1.093699 1.756918 1.758765 12 C 2.595507 1.536341 2.464321 3.456806 2.701976 13 H 2.883530 2.169314 2.702298 3.712963 3.058536 14 H 3.537286 2.176426 2.668750 3.703565 2.442039 15 H 2.869869 2.213036 3.453925 4.364565 3.711783 16 H 1.091983 2.253153 2.932637 3.211621 3.955206 17 H 2.202579 2.894118 2.864487 2.235033 3.823884 18 H 2.197929 3.366285 4.040067 3.681109 4.952943 19 H 3.149565 2.807964 2.760528 2.166062 3.122854 20 O 3.505357 3.686474 4.361307 4.005490 4.805073 21 H 4.069967 4.360561 4.809639 4.250568 5.283927 22 C 3.747328 2.652888 3.260512 3.569892 3.037823 23 H 4.177373 2.934207 2.985851 3.167120 2.510836 24 H 4.420556 3.577588 4.235563 4.378100 4.052538 25 H 4.177390 2.948519 3.662577 4.226668 3.298613 26 H 3.179754 3.373966 4.697763 4.877139 5.122664 27 H 3.184213 2.880179 4.334495 4.891901 4.592291 28 H 2.193862 2.867290 4.308870 4.861981 4.997384 29 H 2.191769 3.379379 4.694295 4.869122 5.511941 11 12 13 14 15 11 H 0.000000 12 C 2.668142 0.000000 13 H 2.441286 1.093857 0.000000 14 H 2.957885 1.093239 1.759493 0.000000 15 H 3.700732 1.088468 1.760124 1.759376 0.000000 16 H 2.837903 2.943875 2.812553 3.951190 3.272894 17 H 3.253895 4.337939 4.568815 5.018478 4.891247 18 H 4.536980 4.678193 5.073000 5.497847 4.849732 19 H 3.738249 4.255933 4.930981 4.511621 4.803596 20 O 5.297370 4.974743 5.790147 5.399135 5.093105 21 H 5.711509 5.750557 6.496567 6.179351 5.952064 22 C 4.275897 3.237913 4.273521 3.052601 3.477127 23 H 4.025934 3.615815 4.530665 3.258764 4.120072 24 H 5.282752 4.224951 5.282947 4.086127 4.302291 25 H 4.540987 2.976277 4.037928 2.562073 3.062183 26 H 5.496924 4.040643 4.932559 4.571717 3.661609 27 H 5.000716 2.851144 3.793573 3.278141 2.203639 28 H 4.535987 2.814016 3.132398 3.803661 2.218415 29 H 5.093389 4.024837 4.449835 4.977107 3.674554 16 17 18 19 20 16 H 0.000000 17 H 2.495748 0.000000 18 H 2.731171 1.761010 0.000000 19 H 3.998390 2.351495 2.950937 0.000000 20 O 4.502608 3.234165 2.547952 2.053467 0.000000 21 H 4.967063 3.263963 2.683923 2.236956 0.962431 22 C 4.735080 4.455187 4.563209 2.710889 3.110582 23 H 5.076412 4.480717 4.959176 2.534425 3.544021 24 H 5.476509 4.960119 4.807611 3.010629 2.837022 25 H 5.081980 5.260246 5.336872 3.739207 4.074298 26 H 4.181206 4.303894 3.249079 3.634283 2.353398 27 H 4.051597 4.915310 4.275729 4.292493 3.743081 28 H 2.497978 4.314141 3.615468 4.896382 4.562308 29 H 2.698670 3.615428 2.315275 4.356913 3.533889 21 22 23 24 25 21 H 0.000000 22 C 3.890007 0.000000 23 H 4.135653 1.093805 0.000000 24 H 3.589336 1.092501 1.763567 0.000000 25 H 4.912937 1.092996 1.768509 1.764518 0.000000 26 H 3.258958 2.976467 3.948582 2.837674 3.378179 27 H 4.695630 2.717829 3.751197 3.006580 2.539234 28 H 5.332249 4.426571 5.223073 4.957985 4.429738 29 H 4.143670 4.615188 5.394454 4.882732 4.980900 26 27 28 29 26 H 0.000000 27 H 1.754616 0.000000 28 H 2.959866 2.365267 0.000000 29 H 2.392181 2.951557 1.754478 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 -0.043432 -1.643268 -1.138554 2 6 0 0.424616 -0.229611 -1.593096 3 6 0 0.195775 0.663150 -0.344005 4 6 0 1.273032 0.257190 0.692580 5 6 0 0.842052 -1.174172 1.130363 6 6 0 -0.456480 -1.411112 0.330338 7 6 0 -1.091157 0.012505 0.288254 8 6 0 -1.488090 0.559924 1.670162 9 1 0 -0.692786 0.518886 2.412897 10 1 0 -1.812236 1.601203 1.593594 11 1 0 -2.332132 -0.010597 2.068003 12 6 0 -2.342673 0.111509 -0.597323 13 1 0 -3.145397 -0.503595 -0.180425 14 1 0 -2.709868 1.140708 -0.630311 15 1 0 -2.181922 -0.211639 -1.624210 16 1 0 -1.096035 -2.194372 0.742528 17 1 0 0.680225 -1.232808 2.208493 18 1 0 1.616063 -1.900402 0.874446 19 1 0 1.241536 0.950290 1.538761 20 8 0 2.577050 0.331120 0.107063 21 1 0 3.232521 0.241051 0.806004 22 6 0 0.169820 2.153450 -0.641320 23 1 0 -0.015651 2.742367 0.261556 24 1 0 1.128465 2.476447 -1.053911 25 1 0 -0.605828 2.401492 -1.370350 26 1 0 1.469490 -0.211455 -1.897284 27 1 0 -0.163313 0.139304 -2.435430 28 1 0 -0.880235 -2.004356 -1.738846 29 1 0 0.749918 -2.388875 -1.216411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4790153 1.1098760 1.0420270 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 715.0571775739 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= 3.25D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262137/Gau-2132.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000005 0.000019 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) = -467.261005745 A.U. after 7 cycles NFock= 7 Conv=0.49D-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 -0.000005980 -0.000012302 0.000011819 2 6 -0.000007878 0.000002963 0.000006172 3 6 -0.000001441 -0.000032955 0.000021716 4 6 -0.000019110 0.000036764 -0.000008549 5 6 -0.000008077 -0.000022134 -0.000020900 6 6 -0.000010534 0.000046791 -0.000005746 7 6 0.000005984 -0.000011100 -0.000011269 8 6 0.000020472 0.000017162 -0.000015336 9 1 -0.000005860 0.000004247 0.000002662 10 1 -0.000002890 -0.000017941 0.000018440 11 1 -0.000003171 -0.000009151 -0.000011570 12 6 -0.000025847 -0.000008610 0.000004508 13 1 0.000011331 -0.000005863 -0.000010094 14 1 0.000016333 -0.000007532 0.000013590 15 1 -0.000008137 0.000016128 -0.000005654 16 1 0.000007198 -0.000015287 -0.000021807 17 1 0.000018659 -0.000004143 0.000003576 18 1 -0.000019844 0.000005044 0.000001962 19 1 0.000014377 -0.000003771 0.000022553 20 8 0.000028683 0.000004896 0.000032319 21 1 -0.000019602 0.000001880 -0.000024121 22 6 0.000006162 0.000003404 -0.000011682 23 1 0.000017098 0.000000469 0.000000110 24 1 -0.000007878 0.000013065 0.000013377 25 1 -0.000006222 -0.000014369 0.000002785 26 1 0.000001736 0.000023803 0.000000237 27 1 0.000010194 -0.000020784 -0.000003841 28 1 -0.000007166 -0.000011878 -0.000003906 29 1 0.000001409 0.000021206 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046791 RMS 0.000014884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028608 RMS 0.000007900 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= -1.56D-07 DEPred=-1.42D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.12D-03 DXMaxT set to 7.11D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00235 0.00277 0.00419 0.00512 Eigenvalues --- 0.00874 0.02211 0.02556 0.02872 0.03402 Eigenvalues --- 0.03573 0.03950 0.04300 0.04709 0.04997 Eigenvalues --- 0.05066 0.05102 0.05125 0.05205 0.05277 Eigenvalues --- 0.05329 0.05442 0.05548 0.05584 0.05679 Eigenvalues --- 0.05826 0.06036 0.06314 0.06735 0.06819 Eigenvalues --- 0.06853 0.07111 0.07641 0.08043 0.09059 Eigenvalues --- 0.09383 0.10616 0.11127 0.12749 0.13770 Eigenvalues --- 0.15705 0.15873 0.15991 0.16000 0.16002 Eigenvalues --- 0.16006 0.16042 0.16057 0.16325 0.16536 Eigenvalues --- 0.17842 0.22124 0.23540 0.25338 0.25712 Eigenvalues --- 0.26709 0.27866 0.28109 0.28257 0.29003 Eigenvalues --- 0.29107 0.30587 0.31987 0.32050 0.32065 Eigenvalues --- 0.32116 0.32152 0.32192 0.32204 0.32217 Eigenvalues --- 0.32232 0.32257 0.32270 0.32322 0.32464 Eigenvalues --- 0.32561 0.32910 0.33152 0.39819 0.46381 Eigenvalues --- 0.60084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.66775067D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88523 -0.42383 -0.36296 -0.17738 0.03121 RFO-DIIS coefs: 0.03875 0.01147 -0.00249 Iteration 1 RMS(Cart)= 0.00048535 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94221 0.00001 -0.00011 0.00008 -0.00003 2.94219 R2 2.91664 0.00001 0.00013 -0.00005 0.00008 2.91673 R3 2.06229 0.00001 -0.00018 0.00014 -0.00003 2.06226 R4 2.06266 0.00002 -0.00011 0.00011 0.00000 2.06266 R5 2.93341 0.00000 -0.00018 0.00007 -0.00011 2.93330 R6 2.05678 0.00002 -0.00015 0.00014 -0.00000 2.05678 R7 2.06256 0.00001 -0.00004 0.00006 0.00002 2.06258 R8 2.92743 0.00003 -0.00001 0.00005 0.00004 2.92746 R9 2.97551 0.00002 -0.00022 0.00013 -0.00009 2.97542 R10 2.87217 0.00000 0.00004 0.00003 0.00007 2.87225 R11 2.94348 0.00002 -0.00005 0.00008 0.00003 2.94352 R12 2.06785 0.00002 -0.00023 0.00019 -0.00004 2.06781 R13 2.70486 0.00000 -0.00024 0.00008 -0.00016 2.70469 R14 2.91678 -0.00001 0.00013 -0.00010 0.00003 2.91681 R15 2.06317 0.00002 -0.00016 0.00014 -0.00002 2.06315 R16 2.06318 0.00001 -0.00007 0.00009 0.00002 2.06320 R17 2.94656 0.00002 0.00008 0.00000 0.00009 2.94665 R18 2.06355 0.00003 -0.00028 0.00023 -0.00005 2.06350 R19 2.90729 0.00001 0.00003 -0.00001 0.00002 2.90731 R20 2.90326 0.00001 -0.00005 0.00004 -0.00000 2.90326 R21 2.05785 0.00000 -0.00005 0.00006 0.00001 2.05786 R22 2.06594 0.00002 -0.00015 0.00015 -0.00000 2.06594 R23 2.06679 0.00001 -0.00010 0.00009 -0.00001 2.06679 R24 2.06709 0.00001 -0.00010 0.00010 -0.00000 2.06709 R25 2.06592 0.00002 -0.00014 0.00014 -0.00001 2.06592 R26 2.05691 0.00001 -0.00005 0.00006 0.00001 2.05692 R27 1.81873 -0.00001 0.00017 -0.00009 0.00007 1.81880 R28 2.06699 0.00002 -0.00015 0.00012 -0.00003 2.06697 R29 2.06453 0.00002 -0.00018 0.00016 -0.00003 2.06450 R30 2.06546 0.00002 -0.00012 0.00011 -0.00001 2.06545 A1 1.79438 -0.00000 -0.00003 0.00005 0.00001 1.79439 A2 1.95018 0.00000 -0.00002 0.00003 0.00002 1.95019 A3 1.96157 -0.00000 0.00002 -0.00002 -0.00001 1.96156 A4 1.94772 0.00000 0.00008 -0.00007 0.00001 1.94774 A5 1.94459 -0.00000 -0.00004 -0.00004 -0.00008 1.94451 A6 1.86719 0.00000 -0.00000 0.00004 0.00004 1.86723 A7 1.81621 0.00001 0.00001 0.00001 0.00002 1.81622 A8 1.96637 -0.00000 0.00000 -0.00002 -0.00002 1.96635 A9 1.95009 -0.00000 0.00003 -0.00003 0.00000 1.95010 A10 1.93566 -0.00000 0.00008 -0.00009 -0.00001 1.93565 A11 1.92538 -0.00001 0.00005 -0.00005 -0.00001 1.92538 A12 1.87108 0.00001 -0.00015 0.00017 0.00002 1.87110 A13 1.86002 -0.00001 0.00012 -0.00011 0.00001 1.86003 A14 1.77823 -0.00000 0.00007 -0.00006 0.00001 1.77824 A15 1.99220 0.00000 -0.00002 0.00003 0.00000 1.99220 A16 1.76337 0.00000 0.00005 -0.00000 0.00005 1.76341 A17 1.98201 0.00000 0.00006 -0.00002 0.00004 1.98206 A18 2.05982 0.00000 -0.00025 0.00014 -0.00011 2.05972 A19 1.80953 -0.00001 0.00001 -0.00002 -0.00001 1.80952 A20 1.90863 0.00000 0.00010 -0.00012 -0.00002 1.90861 A21 1.92439 0.00001 -0.00020 0.00013 -0.00007 1.92432 A22 1.93558 0.00001 -0.00032 0.00019 -0.00013 1.93545 A23 1.99820 0.00000 0.00023 -0.00007 0.00017 1.99837 A24 1.88582 -0.00001 0.00016 -0.00011 0.00005 1.88587 A25 1.80099 0.00001 -0.00008 0.00008 0.00001 1.80100 A26 1.94756 -0.00001 -0.00021 0.00007 -0.00014 1.94742 A27 1.92753 -0.00001 0.00018 -0.00007 0.00011 1.92764 A28 1.95940 -0.00000 -0.00003 0.00002 -0.00001 1.95939 A29 1.95284 -0.00001 0.00018 -0.00020 -0.00002 1.95282 A30 1.87636 0.00001 -0.00003 0.00009 0.00005 1.87641 A31 1.86632 -0.00000 -0.00002 -0.00003 -0.00006 1.86626 A32 1.79320 -0.00000 -0.00001 -0.00001 -0.00002 1.79318 A33 1.99116 0.00000 0.00001 0.00005 0.00006 1.99122 A34 1.78879 0.00000 -0.00001 -0.00003 -0.00004 1.78875 A35 1.99017 0.00000 -0.00009 0.00008 -0.00001 1.99016 A36 2.01162 -0.00000 0.00012 -0.00006 0.00006 2.01167 A37 1.62626 -0.00000 -0.00005 0.00007 0.00002 1.62628 A38 2.00923 -0.00000 0.00007 -0.00004 0.00002 2.00925 A39 1.99074 -0.00000 0.00024 -0.00013 0.00011 1.99085 A40 1.98848 0.00000 0.00001 0.00002 0.00003 1.98851 A41 1.98884 -0.00000 -0.00024 0.00009 -0.00015 1.98869 A42 1.85945 -0.00000 -0.00003 0.00000 -0.00003 1.85941 A43 1.99413 -0.00000 0.00009 -0.00006 0.00003 1.99416 A44 1.93103 -0.00001 0.00005 -0.00008 -0.00004 1.93100 A45 1.91797 -0.00000 0.00007 -0.00006 0.00001 1.91798 A46 1.87570 0.00001 -0.00014 0.00011 -0.00003 1.87568 A47 1.87115 0.00001 -0.00003 0.00006 0.00003 1.87118 A48 1.86869 0.00001 -0.00005 0.00004 -0.00001 1.86868 A49 1.91971 -0.00000 -0.00012 0.00005 -0.00007 1.91963 A50 1.93015 -0.00000 0.00026 -0.00014 0.00011 1.93026 A51 1.98709 -0.00002 0.00008 -0.00009 -0.00001 1.98708 A52 1.86963 0.00000 -0.00002 0.00000 -0.00002 1.86961 A53 1.87653 0.00001 -0.00004 0.00006 0.00002 1.87656 A54 1.87615 0.00002 -0.00017 0.00013 -0.00003 1.87611 A55 1.89501 0.00001 -0.00003 0.00006 0.00003 1.89504 A56 1.94911 -0.00000 -0.00010 0.00003 -0.00007 1.94904 A57 1.92707 -0.00000 -0.00000 0.00002 0.00002 1.92709 A58 1.94455 -0.00000 -0.00018 0.00006 -0.00012 1.94443 A59 1.87690 0.00000 0.00007 -0.00003 0.00003 1.87693 A60 1.88394 0.00000 0.00010 -0.00003 0.00007 1.88401 A61 1.87938 -0.00000 0.00014 -0.00006 0.00008 1.87946 D1 -0.02280 -0.00000 0.00017 0.00001 0.00018 -0.02262 D2 2.07531 -0.00000 0.00027 -0.00010 0.00017 2.07548 D3 -2.10012 0.00000 0.00009 0.00008 0.00018 -2.09995 D4 2.06815 -0.00000 0.00023 -0.00002 0.00021 2.06836 D5 -2.11693 -0.00000 0.00033 -0.00014 0.00020 -2.11673 D6 -0.00918 0.00000 0.00016 0.00005 0.00021 -0.00898 D7 -2.11566 0.00000 0.00023 0.00004 0.00027 -2.11539 D8 -0.01755 0.00000 0.00033 -0.00007 0.00025 -0.01730 D9 2.09020 0.00001 0.00015 0.00011 0.00026 2.09046 D10 -1.23710 0.00000 -0.00014 0.00002 -0.00012 -1.23722 D11 0.63905 0.00000 -0.00017 -0.00003 -0.00019 0.63886 D12 2.82890 -0.00000 -0.00001 -0.00009 -0.00010 2.82879 D13 2.95345 0.00000 -0.00014 -0.00001 -0.00015 2.95330 D14 -1.45359 0.00000 -0.00016 -0.00006 -0.00023 -1.45382 D15 0.73625 -0.00000 -0.00001 -0.00012 -0.00013 0.73612 D16 0.86747 -0.00000 -0.00016 0.00000 -0.00016 0.86732 D17 2.74362 -0.00000 -0.00019 -0.00005 -0.00023 2.74339 D18 -1.34972 -0.00001 -0.00003 -0.00011 -0.00014 -1.34986 D19 1.24959 -0.00000 -0.00009 -0.00001 -0.00010 1.24948 D20 -0.59116 0.00000 -0.00020 0.00004 -0.00016 -0.59132 D21 -2.83123 -0.00000 0.00007 -0.00010 -0.00004 -2.83127 D22 -0.86911 0.00000 -0.00014 0.00006 -0.00008 -0.86919 D23 -2.70985 0.00000 -0.00025 0.00011 -0.00014 -2.70999 D24 1.33326 0.00000 0.00002 -0.00003 -0.00002 1.33324 D25 -2.93949 -0.00000 -0.00003 -0.00006 -0.00009 -2.93958 D26 1.50296 -0.00000 -0.00014 -0.00001 -0.00015 1.50281 D27 -0.73712 -0.00001 0.00013 -0.00016 -0.00003 -0.73714 D28 -1.20973 0.00000 -0.00005 -0.00007 -0.00012 -1.20985 D29 3.00809 -0.00000 0.00027 -0.00022 0.00005 3.00813 D30 0.93695 0.00000 0.00013 -0.00009 0.00004 0.93699 D31 0.64168 -0.00000 0.00008 -0.00017 -0.00009 0.64159 D32 -1.42369 -0.00001 0.00040 -0.00032 0.00008 -1.42361 D33 2.78836 -0.00000 0.00026 -0.00019 0.00007 2.78843 D34 2.86497 0.00000 -0.00015 -0.00001 -0.00016 2.86481 D35 0.79960 -0.00000 0.00016 -0.00016 0.00000 0.79961 D36 -1.27153 0.00000 0.00003 -0.00003 -0.00001 -1.27154 D37 0.94185 -0.00000 0.00010 -0.00004 0.00006 0.94191 D38 3.00731 0.00000 0.00010 0.00001 0.00011 3.00742 D39 -1.11832 -0.00000 0.00033 -0.00014 0.00019 -1.11814 D40 -0.97372 0.00000 -0.00006 0.00010 0.00003 -0.97369 D41 1.09174 0.00001 -0.00005 0.00014 0.00009 1.09183 D42 -3.03390 0.00001 0.00017 -0.00001 0.00016 -3.03374 D43 3.13813 0.00000 -0.00003 0.00004 0.00000 3.13813 D44 -1.07960 0.00001 -0.00003 0.00009 0.00006 -1.07953 D45 1.07796 0.00000 0.00020 -0.00006 0.00013 1.07809 D46 3.11951 0.00000 0.00108 -0.00030 0.00077 3.12028 D47 -1.07629 0.00000 0.00109 -0.00031 0.00079 -1.07551 D48 1.01125 0.00000 0.00114 -0.00033 0.00082 1.01207 D49 -1.02666 -0.00000 0.00127 -0.00044 0.00083 -1.02583 D50 1.06073 -0.00000 0.00128 -0.00045 0.00084 1.06157 D51 -3.13492 -0.00000 0.00134 -0.00047 0.00087 -3.13405 D52 1.03181 0.00000 0.00119 -0.00035 0.00084 1.03265 D53 3.11919 0.00000 0.00121 -0.00036 0.00085 3.12005 D54 -1.07645 0.00000 0.00126 -0.00038 0.00089 -1.07557 D55 -0.02973 0.00000 0.00001 0.00012 0.00013 -0.02960 D56 -2.13715 0.00000 0.00019 0.00000 0.00020 -2.13695 D57 2.06004 -0.00000 0.00026 -0.00010 0.00015 2.06019 D58 2.01690 -0.00000 -0.00002 0.00006 0.00004 2.01694 D59 -0.09052 -0.00000 0.00017 -0.00005 0.00011 -0.09041 D60 -2.17652 -0.00000 0.00023 -0.00016 0.00007 -2.17645 D61 -2.12697 0.00000 0.00012 0.00001 0.00013 -2.12684 D62 2.04879 -0.00000 0.00031 -0.00010 0.00020 2.04899 D63 -0.03721 -0.00000 0.00037 -0.00021 0.00016 -0.03705 D64 2.95466 0.00002 0.00299 0.00047 0.00346 2.95812 D65 -1.29643 0.00001 0.00301 0.00049 0.00350 -1.29293 D66 0.86963 0.00002 0.00289 0.00060 0.00349 0.87312 D67 1.27696 -0.00000 -0.00003 -0.00010 -0.00013 1.27684 D68 -0.60230 -0.00000 -0.00001 -0.00006 -0.00007 -0.60237 D69 -2.78845 0.00000 -0.00009 -0.00001 -0.00010 -2.78855 D70 -2.90689 -0.00001 -0.00034 0.00005 -0.00029 -2.90718 D71 1.49703 -0.00000 -0.00032 0.00009 -0.00023 1.49680 D72 -0.68912 -0.00000 -0.00041 0.00014 -0.00026 -0.68938 D73 -0.79529 -0.00000 -0.00028 0.00004 -0.00024 -0.79554 D74 -2.67456 0.00000 -0.00026 0.00007 -0.00018 -2.67474 D75 1.42248 0.00000 -0.00034 0.00013 -0.00022 1.42226 D76 -0.96947 0.00000 0.00008 0.00002 0.00010 -0.96937 D77 -3.05213 0.00000 0.00003 0.00003 0.00006 -3.05207 D78 1.09229 -0.00000 0.00026 -0.00007 0.00019 1.09249 D79 0.96523 -0.00000 0.00005 -0.00003 0.00002 0.96525 D80 -1.11743 -0.00000 -0.00000 -0.00002 -0.00003 -1.11746 D81 3.02699 -0.00000 0.00023 -0.00011 0.00011 3.02710 D82 3.13725 0.00000 -0.00000 0.00001 0.00001 3.13726 D83 1.05459 0.00000 -0.00006 0.00002 -0.00004 1.05455 D84 -1.08417 -0.00000 0.00018 -0.00008 0.00010 -1.08407 D85 -0.94748 0.00000 0.00019 0.00000 0.00019 -0.94729 D86 1.17201 0.00000 0.00010 0.00004 0.00015 1.17216 D87 -3.05128 -0.00000 0.00012 0.00001 0.00013 -3.05116 D88 0.90197 0.00000 0.00017 0.00008 0.00025 0.90221 D89 3.02146 0.00000 0.00009 0.00012 0.00020 3.02167 D90 -1.20184 -0.00000 0.00010 0.00008 0.00018 -1.20165 D91 3.11016 0.00000 -0.00016 0.00021 0.00005 3.11021 D92 -1.05353 0.00000 -0.00024 0.00025 0.00001 -1.05353 D93 1.00635 -0.00000 -0.00023 0.00022 -0.00001 1.00634 D94 2.97216 0.00000 0.00002 0.00014 0.00016 2.97233 D95 -1.24944 -0.00000 0.00008 0.00009 0.00016 -1.24927 D96 0.86496 0.00000 0.00010 0.00009 0.00019 0.86516 D97 1.13340 0.00000 0.00008 0.00008 0.00016 1.13356 D98 -3.08820 0.00000 0.00014 0.00002 0.00016 -3.08804 D99 -0.97380 0.00001 0.00017 0.00003 0.00019 -0.97361 D100 -1.07458 0.00000 0.00026 -0.00001 0.00025 -1.07433 D101 0.98701 -0.00000 0.00032 -0.00007 0.00025 0.98725 D102 3.10141 0.00000 0.00034 -0.00006 0.00028 3.10169 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004578 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-1.214622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006689 -0.028061 -0.030637 2 6 0 0.008234 0.011577 1.525796 3 6 0 1.514006 -0.009919 1.902121 4 6 0 2.085154 1.378079 1.518581 5 6 0 2.054457 1.371471 -0.038744 6 6 0 1.511391 -0.033833 -0.374334 7 6 0 2.120366 -0.910865 0.762054 8 6 0 3.656789 -0.986360 0.736828 9 1 0 4.151735 -0.017196 0.696745 10 1 0 4.031417 -1.509873 1.620446 11 1 0 3.987138 -1.554824 -0.137179 12 6 0 1.611425 -2.360425 0.771593 13 1 0 1.934624 -2.876148 -0.137304 14 1 0 2.030019 -2.909410 1.619272 15 1 0 0.527860 -2.446090 0.829218 16 1 0 1.735251 -0.366118 -1.390131 17 1 0 3.046676 1.543133 -0.460643 18 1 0 1.398300 2.160894 -0.410622 19 1 0 3.111559 1.462648 1.888304 20 8 0 1.308920 2.417576 2.123082 21 1 0 1.773703 3.252733 2.009783 22 6 0 1.788815 -0.402591 3.344504 23 1 0 2.860997 -0.425491 3.559634 24 1 0 1.330969 0.315512 4.028779 25 1 0 1.378010 -1.388952 3.574639 26 1 0 -0.478729 0.900162 1.923162 27 1 0 -0.501448 -0.854078 1.952619 28 1 0 -0.495811 -0.918665 -0.411760 29 1 0 -0.498653 0.834920 -0.468002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556938 0.000000 3 C 2.451099 1.552235 0.000000 4 C 2.949123 2.486158 1.549146 0.000000 5 C 2.480345 2.912753 2.442802 1.557641 0.000000 6 C 1.543466 2.423229 2.276581 2.430191 1.543510 7 C 2.423908 2.428025 1.574524 2.410983 2.419644 8 C 3.851048 3.863976 2.627330 2.944784 2.954378 9 H 4.208397 4.225725 2.900103 2.625445 2.620670 10 H 4.595680 4.302299 2.943902 3.484048 3.868259 11 H 4.264543 4.588113 3.558350 3.867947 3.508297 12 C 2.942561 2.960648 2.610069 3.841721 3.844473 13 H 3.440916 3.849134 3.542801 4.567610 4.250452 14 H 3.888217 3.553662 2.958600 4.289026 4.590812 15 H 2.618746 2.606791 2.838755 4.186247 4.202099 16 H 2.224957 3.409967 3.318848 3.409584 2.224266 17 H 3.448924 3.940017 3.216162 2.206603 1.091771 18 H 2.621544 3.209605 3.174051 2.192349 1.091798 19 H 3.942685 3.444945 2.172745 1.094237 2.199839 20 O 3.509338 2.799530 2.446143 1.431263 2.514687 21 H 4.248442 3.722394 3.274742 1.962806 2.795430 22 C 3.835078 2.578702 1.519927 2.567605 3.829390 23 H 4.603810 3.530692 2.175875 2.832083 4.102183 24 H 4.283762 2.847267 2.159186 2.828240 4.264180 25 H 4.090300 2.834700 2.171990 3.519075 4.597178 26 H 2.216881 1.088401 2.190818 2.639240 3.238555 27 H 2.207671 1.091473 2.185683 3.444043 3.930808 28 H 1.091300 2.207608 3.196753 3.957605 3.447860 29 H 1.091511 2.215865 3.222117 3.304179 2.643960 6 7 8 9 10 6 C 0.000000 7 C 1.559298 0.000000 8 C 2.597060 1.538484 0.000000 9 H 2.849368 2.220218 1.088971 0.000000 10 H 3.536717 2.178936 1.093248 1.759484 0.000000 11 H 2.915301 2.169825 1.093696 1.756935 1.758757 12 C 2.595415 1.536338 2.464300 3.456804 2.701916 13 H 2.883411 2.169258 2.702084 3.712792 3.058257 14 H 3.537284 2.176503 2.668934 3.703732 2.442191 15 H 2.869643 2.213030 3.453917 4.364578 3.711799 16 H 1.091957 2.253212 2.932741 3.211883 3.955266 17 H 2.202583 2.893984 2.864352 2.235023 3.823806 18 H 2.197938 3.366341 4.040127 3.681268 4.953087 19 H 3.149528 2.807929 2.760583 2.166038 3.123103 20 O 3.505351 3.686375 4.361304 4.005515 4.805152 21 H 4.068702 4.360338 4.810025 4.251063 5.285005 22 C 3.747359 2.652794 3.260381 3.569670 3.037715 23 H 4.177431 2.934378 2.985983 3.166835 2.511219 24 H 4.420633 3.577519 4.235712 4.378341 4.052718 25 H 4.177142 2.947930 3.661705 4.225818 3.297584 26 H 3.179845 3.373913 4.697752 4.877175 5.122629 27 H 3.184185 2.880032 4.334350 4.891800 4.592088 28 H 2.193898 2.867452 4.309052 4.862213 4.997517 29 H 2.191754 3.379359 4.694293 4.869173 5.511915 11 12 13 14 15 11 H 0.000000 12 C 2.668121 0.000000 13 H 2.441047 1.093856 0.000000 14 H 2.958097 1.093236 1.759479 0.000000 15 H 3.700660 1.088473 1.760142 1.759355 0.000000 16 H 2.837941 2.943746 2.812396 3.951168 3.272551 17 H 3.253680 4.337754 4.568506 5.018443 4.891020 18 H 4.536894 4.678181 5.072882 5.497955 4.849657 19 H 3.738230 4.255976 4.930864 4.511873 4.803686 20 O 5.297320 4.974668 5.790022 5.399128 5.093072 21 H 5.711510 5.750390 6.496080 6.179822 5.951676 22 C 4.275790 3.237970 4.273492 3.052662 3.477436 23 H 4.026167 3.616430 4.531141 3.259659 4.120864 24 H 5.282860 4.224755 5.282740 4.085892 4.302165 25 H 4.540117 2.975787 4.037337 2.561321 3.062292 26 H 5.496903 4.040580 4.932577 4.571543 3.661604 27 H 5.000571 2.850989 3.793546 3.277779 2.203635 28 H 4.536180 2.814150 3.132742 3.803678 2.218322 29 H 5.093393 4.024830 4.449969 4.977038 3.674444 16 17 18 19 20 16 H 0.000000 17 H 2.495801 0.000000 18 H 2.731073 1.761043 0.000000 19 H 3.998343 2.351221 2.950909 0.000000 20 O 4.502597 3.234205 2.548241 2.053415 0.000000 21 H 4.965579 3.262851 2.681679 2.238083 0.962469 22 C 4.735078 4.455019 4.563434 2.710956 3.110548 23 H 5.076515 4.480244 4.959012 2.534008 3.543396 24 H 5.476555 4.960405 4.808145 3.011322 2.837401 25 H 5.081609 5.259759 5.337051 3.739056 4.074487 26 H 4.181278 4.304001 3.249498 3.634250 2.353338 27 H 4.051532 4.915246 4.275981 4.292456 3.743022 28 H 2.498030 4.314169 3.615431 4.896332 4.562125 29 H 2.698730 3.615381 2.315152 4.356587 3.533530 21 22 23 24 25 21 H 0.000000 22 C 3.891413 0.000000 23 H 4.136856 1.093791 0.000000 24 H 3.591605 1.092487 1.763567 0.000000 25 H 4.914324 1.092992 1.768539 1.764554 0.000000 26 H 3.258150 2.976430 3.948311 2.837331 3.378594 27 H 4.695261 2.717810 3.751296 3.006016 2.539567 28 H 5.330584 4.426665 5.223346 4.957692 4.429870 29 H 4.141116 4.615100 5.394232 4.882453 4.981006 26 27 28 29 26 H 0.000000 27 H 1.754635 0.000000 28 H 2.959779 2.365268 0.000000 29 H 2.392138 2.951632 1.754490 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 -0.042940 -1.643104 -1.138718 2 6 0 0.424705 -0.229272 -1.593078 3 6 0 0.195701 0.663239 -0.343912 4 6 0 1.273028 0.257330 0.692649 5 6 0 0.842185 -1.174114 1.130360 6 6 0 -0.456250 -1.411217 0.330190 7 6 0 -1.091130 0.012361 0.288189 8 6 0 -1.488304 0.559626 1.670103 9 1 0 -0.693022 0.518867 2.412884 10 1 0 -1.812765 1.600803 1.593508 11 1 0 -2.332195 -0.011146 2.067892 12 6 0 -2.342655 0.111023 -0.597410 13 1 0 -3.145237 -0.504159 -0.180355 14 1 0 -2.710100 1.140122 -0.630646 15 1 0 -2.181845 -0.212304 -1.624237 16 1 0 -1.095671 -2.194623 0.742243 17 1 0 0.680221 -1.232630 2.208464 18 1 0 1.616273 -1.900326 0.874574 19 1 0 1.241348 0.950278 1.538919 20 8 0 2.576926 0.331645 0.107123 21 1 0 3.232489 0.238480 0.805624 22 6 0 0.169393 2.153611 -0.641031 23 1 0 -0.015416 2.742331 0.262092 24 1 0 1.127662 2.476749 -1.054345 25 1 0 -0.606910 2.401557 -1.369391 26 1 0 1.469563 -0.210812 -1.897294 27 1 0 -0.163363 0.139610 -2.435346 28 1 0 -0.879524 -2.004429 -1.739140 29 1 0 0.750687 -2.388428 -1.216466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4790300 1.1098970 1.0420343 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 715.0604274198 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= 3.25D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262137/Gau-2132.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000048 0.000017 -0.000085 Ang= -0.01 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) = -467.261005911 A.U. after 7 cycles NFock= 7 Conv=0.63D-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 0.000017053 -0.000007392 0.000002116 2 6 -0.000030044 -0.000001309 0.000011133 3 6 0.000011955 -0.000035177 0.000047158 4 6 -0.000013575 -0.000003560 -0.000027212 5 6 -0.000019267 -0.000027591 -0.000013685 6 6 -0.000012946 0.000068259 0.000039433 7 6 0.000013927 -0.000014549 -0.000052832 8 6 0.000017276 0.000022528 -0.000010668 9 1 -0.000008417 0.000003202 0.000001401 10 1 -0.000002324 -0.000018641 0.000019520 11 1 -0.000003059 -0.000008223 -0.000013559 12 6 -0.000033952 -0.000012150 0.000009400 13 1 0.000007474 -0.000007993 -0.000009434 14 1 0.000022137 -0.000003044 0.000016607 15 1 -0.000004859 0.000015379 -0.000008368 16 1 0.000008147 -0.000023063 -0.000033985 17 1 0.000020368 -0.000000745 -0.000007682 18 1 -0.000016455 0.000003732 0.000002296 19 1 0.000031057 0.000000733 0.000034758 20 8 0.000022154 0.000061744 0.000025974 21 1 -0.000028266 -0.000026985 -0.000012083 22 6 -0.000000607 0.000011122 -0.000044372 23 1 0.000021589 -0.000004485 0.000006891 24 1 -0.000008360 0.000015531 0.000020542 25 1 -0.000006723 -0.000013777 0.000013861 26 1 0.000000264 0.000022156 0.000001139 27 1 0.000012100 -0.000015192 -0.000007731 28 1 -0.000012857 -0.000018321 -0.000009016 29 1 -0.000003789 0.000017811 -0.000001603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068259 RMS 0.000021034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040751 RMS 0.000009902 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= -1.66D-07 DEPred=-1.21D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.72D-03 DXMaxT set to 7.11D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00221 0.00242 0.00417 0.00455 Eigenvalues --- 0.00877 0.02199 0.02570 0.02868 0.03406 Eigenvalues --- 0.03573 0.03956 0.04298 0.04730 0.04961 Eigenvalues --- 0.05030 0.05099 0.05106 0.05197 0.05259 Eigenvalues --- 0.05341 0.05449 0.05530 0.05584 0.05680 Eigenvalues --- 0.05816 0.06060 0.06366 0.06747 0.06820 Eigenvalues --- 0.06854 0.07127 0.07633 0.08053 0.09074 Eigenvalues --- 0.09466 0.10699 0.11105 0.12876 0.14052 Eigenvalues --- 0.15519 0.15948 0.16000 0.16001 0.16003 Eigenvalues --- 0.16038 0.16058 0.16148 0.16413 0.16695 Eigenvalues --- 0.17769 0.22072 0.23879 0.25198 0.25708 Eigenvalues --- 0.26649 0.27892 0.28112 0.28255 0.29022 Eigenvalues --- 0.29103 0.30590 0.31994 0.32054 0.32065 Eigenvalues --- 0.32113 0.32147 0.32199 0.32207 0.32220 Eigenvalues --- 0.32234 0.32262 0.32270 0.32323 0.32439 Eigenvalues --- 0.32588 0.33090 0.33258 0.37081 0.47349 Eigenvalues --- 0.61312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.74656416D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.11812 -1.22324 -0.02462 0.07116 0.05858 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052514 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94219 0.00001 -0.00002 0.00003 0.00001 2.94220 R2 2.91673 -0.00000 0.00010 -0.00005 0.00005 2.91678 R3 2.06226 0.00002 -0.00002 0.00004 0.00003 2.06228 R4 2.06266 0.00002 0.00002 0.00002 0.00004 2.06269 R5 2.93330 0.00002 -0.00011 0.00011 -0.00000 2.93330 R6 2.05678 0.00002 0.00001 0.00001 0.00003 2.05681 R7 2.06258 0.00000 0.00003 -0.00001 0.00002 2.06260 R8 2.92746 0.00003 0.00007 0.00004 0.00011 2.92757 R9 2.97542 0.00003 -0.00006 0.00010 0.00004 2.97546 R10 2.87225 -0.00001 0.00007 -0.00005 0.00002 2.87226 R11 2.94352 0.00002 0.00005 -0.00000 0.00005 2.94357 R12 2.06781 0.00004 -0.00002 0.00008 0.00006 2.06787 R13 2.70469 0.00004 -0.00014 0.00008 -0.00007 2.70463 R14 2.91681 -0.00002 0.00000 -0.00007 -0.00007 2.91674 R15 2.06315 0.00002 -0.00001 0.00003 0.00003 2.06318 R16 2.06320 0.00001 0.00004 0.00001 0.00004 2.06324 R17 2.94665 0.00001 0.00010 -0.00003 0.00007 2.94671 R18 2.06350 0.00004 -0.00002 0.00007 0.00005 2.06355 R19 2.90731 0.00001 0.00003 -0.00000 0.00003 2.90734 R20 2.90326 0.00001 0.00001 0.00003 0.00003 2.90329 R21 2.05786 -0.00000 0.00001 -0.00001 0.00000 2.05786 R22 2.06594 0.00003 0.00002 0.00003 0.00005 2.06599 R23 2.06679 0.00001 0.00001 0.00002 0.00003 2.06681 R24 2.06709 0.00001 0.00001 0.00002 0.00003 2.06712 R25 2.06592 0.00002 0.00002 0.00003 0.00004 2.06596 R26 2.05692 0.00000 0.00001 -0.00001 0.00000 2.05692 R27 1.81880 -0.00004 0.00006 -0.00006 0.00000 1.81881 R28 2.06697 0.00002 -0.00001 0.00004 0.00003 2.06699 R29 2.06450 0.00003 -0.00000 0.00005 0.00004 2.06454 R30 2.06545 0.00002 0.00001 0.00003 0.00004 2.06549 A1 1.79439 0.00000 0.00003 0.00001 0.00004 1.79442 A2 1.95019 0.00000 0.00003 -0.00000 0.00003 1.95022 A3 1.96156 -0.00000 -0.00003 -0.00001 -0.00004 1.96152 A4 1.94774 -0.00000 0.00003 -0.00001 0.00002 1.94776 A5 1.94451 -0.00000 -0.00012 0.00003 -0.00009 1.94442 A6 1.86723 0.00000 0.00006 -0.00001 0.00004 1.86727 A7 1.81622 0.00000 0.00001 -0.00002 -0.00001 1.81622 A8 1.96635 -0.00000 -0.00003 -0.00001 -0.00004 1.96631 A9 1.95010 -0.00000 -0.00002 -0.00003 -0.00005 1.95005 A10 1.93565 -0.00000 -0.00000 -0.00003 -0.00003 1.93562 A11 1.92538 -0.00000 -0.00005 -0.00000 -0.00005 1.92533 A12 1.87110 0.00001 0.00007 0.00009 0.00016 1.87126 A13 1.86003 -0.00000 -0.00002 0.00004 0.00001 1.86004 A14 1.77824 -0.00001 0.00000 -0.00004 -0.00003 1.77821 A15 1.99220 0.00000 0.00002 0.00000 0.00002 1.99222 A16 1.76341 -0.00000 0.00005 -0.00005 0.00000 1.76342 A17 1.98206 -0.00000 0.00003 -0.00005 -0.00002 1.98203 A18 2.05972 0.00001 -0.00008 0.00009 0.00001 2.05973 A19 1.80952 -0.00001 -0.00001 0.00001 -0.00000 1.80952 A20 1.90861 -0.00000 -0.00002 -0.00003 -0.00005 1.90856 A21 1.92432 0.00001 -0.00007 0.00006 -0.00001 1.92431 A22 1.93545 0.00001 -0.00010 0.00012 0.00002 1.93547 A23 1.99837 -0.00000 0.00014 -0.00008 0.00007 1.99844 A24 1.88587 -0.00001 0.00004 -0.00007 -0.00004 1.88583 A25 1.80100 0.00001 0.00002 -0.00000 0.00002 1.80101 A26 1.94742 -0.00000 -0.00016 0.00007 -0.00009 1.94732 A27 1.92764 -0.00001 0.00008 -0.00006 0.00002 1.92766 A28 1.95939 -0.00001 -0.00001 0.00003 0.00002 1.95942 A29 1.95282 -0.00000 -0.00002 -0.00005 -0.00008 1.95274 A30 1.87641 0.00001 0.00009 0.00001 0.00011 1.87651 A31 1.86626 0.00000 -0.00006 0.00005 -0.00001 1.86625 A32 1.79318 0.00000 -0.00003 0.00004 0.00001 1.79319 A33 1.99122 -0.00000 0.00007 -0.00003 0.00004 1.99126 A34 1.78875 0.00000 -0.00005 0.00002 -0.00002 1.78873 A35 1.99016 0.00000 0.00001 0.00002 0.00003 1.99020 A36 2.01167 -0.00001 0.00003 -0.00009 -0.00006 2.01161 A37 1.62628 -0.00000 0.00003 -0.00002 0.00001 1.62629 A38 2.00925 -0.00000 -0.00000 -0.00002 -0.00003 2.00923 A39 1.99085 -0.00001 0.00011 -0.00013 -0.00002 1.99083 A40 1.98851 0.00000 0.00006 -0.00001 0.00005 1.98856 A41 1.98869 0.00000 -0.00016 0.00012 -0.00004 1.98864 A42 1.85941 0.00000 -0.00003 0.00005 0.00002 1.85944 A43 1.99416 -0.00001 0.00002 -0.00004 -0.00002 1.99414 A44 1.93100 -0.00001 -0.00008 -0.00004 -0.00011 1.93088 A45 1.91798 -0.00000 0.00001 -0.00002 -0.00001 1.91797 A46 1.87568 0.00001 -0.00001 0.00006 0.00005 1.87572 A47 1.87118 0.00001 0.00006 0.00003 0.00009 1.87126 A48 1.86868 0.00001 0.00000 0.00002 0.00002 1.86870 A49 1.91963 0.00001 -0.00008 0.00005 -0.00003 1.91960 A50 1.93026 -0.00002 0.00010 -0.00012 -0.00002 1.93024 A51 1.98708 -0.00002 -0.00004 -0.00003 -0.00008 1.98700 A52 1.86961 0.00000 -0.00003 0.00000 -0.00003 1.86958 A53 1.87656 0.00001 0.00004 0.00002 0.00006 1.87661 A54 1.87611 0.00002 0.00001 0.00009 0.00011 1.87622 A55 1.89504 0.00000 0.00003 -0.00004 -0.00001 1.89503 A56 1.94904 0.00000 -0.00007 0.00005 -0.00003 1.94902 A57 1.92709 0.00000 0.00001 -0.00001 0.00001 1.92710 A58 1.94443 0.00001 -0.00011 0.00010 -0.00001 1.94442 A59 1.87693 -0.00000 0.00004 -0.00004 0.00000 1.87693 A60 1.88401 -0.00001 0.00007 -0.00004 0.00003 1.88404 A61 1.87946 -0.00001 0.00007 -0.00007 0.00000 1.87946 D1 -0.02262 -0.00000 0.00022 0.00002 0.00024 -0.02237 D2 2.07548 -0.00000 0.00021 -0.00003 0.00018 2.07566 D3 -2.09995 0.00000 0.00028 0.00005 0.00033 -2.09962 D4 2.06836 0.00000 0.00029 0.00001 0.00030 2.06866 D5 -2.11673 -0.00000 0.00028 -0.00005 0.00024 -2.11649 D6 -0.00898 0.00001 0.00035 0.00004 0.00039 -0.00859 D7 -2.11539 0.00000 0.00036 -0.00002 0.00035 -2.11504 D8 -0.01730 -0.00000 0.00036 -0.00007 0.00029 -0.01701 D9 2.09046 0.00001 0.00042 0.00001 0.00044 2.09090 D10 -1.23722 0.00000 -0.00015 -0.00004 -0.00019 -1.23740 D11 0.63886 0.00000 -0.00023 0.00002 -0.00021 0.63865 D12 2.82879 -0.00000 -0.00017 -0.00008 -0.00025 2.82854 D13 2.95330 -0.00000 -0.00022 -0.00003 -0.00025 2.95305 D14 -1.45382 0.00000 -0.00030 0.00003 -0.00027 -1.45409 D15 0.73612 -0.00001 -0.00024 -0.00008 -0.00031 0.73580 D16 0.86732 -0.00000 -0.00023 -0.00003 -0.00026 0.86706 D17 2.74339 0.00000 -0.00031 0.00003 -0.00028 2.74311 D18 -1.34986 -0.00001 -0.00025 -0.00007 -0.00032 -1.35019 D19 1.24948 -0.00000 -0.00014 -0.00007 -0.00021 1.24928 D20 -0.59132 0.00000 -0.00019 -0.00001 -0.00020 -0.59152 D21 -2.83127 -0.00001 -0.00011 -0.00010 -0.00021 -2.83148 D22 -0.86919 0.00000 -0.00011 -0.00003 -0.00014 -0.86934 D23 -2.70999 0.00001 -0.00017 0.00003 -0.00014 -2.71013 D24 1.33324 -0.00000 -0.00008 -0.00006 -0.00015 1.33310 D25 -2.93958 -0.00001 -0.00017 -0.00012 -0.00029 -2.93987 D26 1.50281 -0.00000 -0.00023 -0.00006 -0.00029 1.50252 D27 -0.73714 -0.00001 -0.00014 -0.00015 -0.00030 -0.73744 D28 -1.20985 0.00001 -0.00019 0.00006 -0.00013 -1.20998 D29 3.00813 -0.00000 -0.00007 -0.00007 -0.00014 3.00800 D30 0.93699 0.00000 -0.00006 0.00000 -0.00006 0.93693 D31 0.64159 -0.00000 -0.00017 0.00000 -0.00017 0.64143 D32 -1.42361 -0.00001 -0.00005 -0.00012 -0.00017 -1.42378 D33 2.78843 -0.00001 -0.00004 -0.00005 -0.00009 2.78834 D34 2.86481 0.00000 -0.00022 0.00006 -0.00016 2.86465 D35 0.79961 -0.00000 -0.00009 -0.00007 -0.00016 0.79944 D36 -1.27154 -0.00000 -0.00009 0.00000 -0.00008 -1.27162 D37 0.94191 -0.00000 0.00007 0.00001 0.00008 0.94198 D38 3.00742 -0.00000 0.00015 -0.00002 0.00013 3.00755 D39 -1.11814 -0.00000 0.00020 -0.00008 0.00013 -1.11801 D40 -0.97369 0.00000 0.00008 -0.00000 0.00007 -0.97362 D41 1.09183 0.00000 0.00016 -0.00004 0.00012 1.09195 D42 -3.03374 0.00000 0.00021 -0.00009 0.00012 -3.03361 D43 3.13813 0.00000 0.00005 0.00004 0.00009 3.13822 D44 -1.07953 0.00000 0.00013 0.00001 0.00014 -1.07939 D45 1.07809 0.00000 0.00018 -0.00004 0.00014 1.07823 D46 3.12028 0.00000 0.00071 -0.00049 0.00022 3.12050 D47 -1.07551 -0.00000 0.00072 -0.00051 0.00021 -1.07530 D48 1.01207 -0.00000 0.00075 -0.00054 0.00021 1.01227 D49 -1.02583 -0.00000 0.00072 -0.00048 0.00024 -1.02559 D50 1.06157 -0.00000 0.00073 -0.00050 0.00023 1.06180 D51 -3.13405 -0.00000 0.00075 -0.00052 0.00023 -3.13382 D52 1.03265 -0.00000 0.00075 -0.00051 0.00024 1.03288 D53 3.12005 -0.00000 0.00076 -0.00054 0.00023 3.12027 D54 -1.07557 -0.00000 0.00079 -0.00056 0.00023 -1.07534 D55 -0.02960 0.00000 0.00021 -0.00001 0.00020 -0.02940 D56 -2.13695 0.00000 0.00030 -0.00008 0.00021 -2.13674 D57 2.06019 0.00000 0.00023 -0.00011 0.00013 2.06032 D58 2.01694 -0.00000 0.00014 0.00002 0.00015 2.01709 D59 -0.09041 -0.00000 0.00022 -0.00006 0.00017 -0.09024 D60 -2.17645 -0.00000 0.00016 -0.00008 0.00008 -2.17637 D61 -2.12684 -0.00001 0.00022 -0.00005 0.00018 -2.12667 D62 2.04899 -0.00000 0.00031 -0.00012 0.00019 2.04918 D63 -0.03705 -0.00001 0.00025 -0.00014 0.00010 -0.03695 D64 2.95812 0.00002 0.00319 0.00040 0.00359 2.96171 D65 -1.29293 0.00001 0.00322 0.00040 0.00363 -1.28930 D66 0.87312 0.00001 0.00323 0.00045 0.00368 0.87680 D67 1.27684 -0.00000 -0.00020 0.00004 -0.00016 1.27667 D68 -0.60237 -0.00000 -0.00013 -0.00003 -0.00016 -0.60253 D69 -2.78855 0.00000 -0.00015 0.00005 -0.00009 -2.78864 D70 -2.90718 0.00000 -0.00039 0.00014 -0.00025 -2.90744 D71 1.49680 -0.00000 -0.00032 0.00007 -0.00025 1.49655 D72 -0.68938 0.00000 -0.00033 0.00015 -0.00018 -0.68956 D73 -0.79554 0.00000 -0.00030 0.00014 -0.00016 -0.79570 D74 -2.67474 -0.00000 -0.00023 0.00007 -0.00016 -2.67490 D75 1.42226 0.00000 -0.00024 0.00015 -0.00009 1.42218 D76 -0.96937 -0.00000 0.00013 -0.00004 0.00009 -0.96928 D77 -3.05207 -0.00000 0.00009 0.00001 0.00010 -3.05197 D78 1.09249 -0.00001 0.00021 -0.00015 0.00006 1.09255 D79 0.96525 0.00000 0.00004 0.00004 0.00008 0.96533 D80 -1.11746 0.00000 0.00001 0.00008 0.00009 -1.11737 D81 3.02710 -0.00000 0.00013 -0.00008 0.00005 3.02715 D82 3.13726 0.00000 0.00004 0.00003 0.00007 3.13733 D83 1.05455 0.00000 0.00001 0.00007 0.00008 1.05463 D84 -1.08407 -0.00000 0.00013 -0.00009 0.00004 -1.08403 D85 -0.94729 0.00000 0.00057 -0.00001 0.00056 -0.94673 D86 1.17216 0.00000 0.00051 0.00001 0.00052 1.17268 D87 -3.05116 -0.00000 0.00047 -0.00000 0.00047 -3.05069 D88 0.90221 0.00000 0.00064 -0.00005 0.00059 0.90280 D89 3.02167 -0.00000 0.00058 -0.00003 0.00055 3.02221 D90 -1.20165 -0.00000 0.00054 -0.00005 0.00049 -1.20116 D91 3.11021 0.00001 0.00045 0.00013 0.00058 3.11079 D92 -1.05353 0.00001 0.00039 0.00015 0.00054 -1.05298 D93 1.00634 0.00000 0.00036 0.00014 0.00049 1.00683 D94 2.97233 0.00000 0.00061 0.00013 0.00074 2.97306 D95 -1.24927 -0.00000 0.00059 0.00008 0.00067 -1.24860 D96 0.86516 0.00000 0.00066 0.00009 0.00074 0.86590 D97 1.13356 0.00001 0.00061 0.00015 0.00076 1.13432 D98 -3.08804 0.00000 0.00059 0.00011 0.00070 -3.08735 D99 -0.97361 0.00000 0.00065 0.00012 0.00077 -0.97284 D100 -1.07433 -0.00000 0.00067 0.00005 0.00071 -1.07362 D101 0.98725 -0.00000 0.00064 0.00000 0.00065 0.98790 D102 3.10169 -0.00000 0.00071 0.00001 0.00072 3.10240 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004993 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-8.623601D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006686 -0.027793 -0.030435 2 6 0 0.008299 0.011464 1.526015 3 6 0 1.514092 -0.009999 1.902255 4 6 0 2.085212 1.378083 1.518736 5 6 0 2.054622 1.371469 -0.038619 6 6 0 1.511387 -0.033721 -0.374253 7 6 0 2.120378 -0.910886 0.762072 8 6 0 3.656810 -0.986476 0.736854 9 1 0 4.151805 -0.017307 0.697434 10 1 0 4.031261 -1.510595 1.620219 11 1 0 3.987145 -1.554471 -0.137480 12 6 0 1.611305 -2.360419 0.771489 13 1 0 1.935101 -2.876286 -0.137133 14 1 0 2.029345 -2.909320 1.619524 15 1 0 0.527684 -2.445903 0.828386 16 1 0 1.735182 -0.366033 -1.390086 17 1 0 3.046949 1.542979 -0.460364 18 1 0 1.398539 2.160948 -0.410576 19 1 0 3.111612 1.462663 1.888564 20 8 0 1.308952 2.417502 2.123253 21 1 0 1.772139 3.253160 2.007141 22 6 0 1.789031 -0.402721 3.344608 23 1 0 2.861243 -0.425366 3.559690 24 1 0 1.331023 0.315229 4.028972 25 1 0 1.378453 -1.389216 3.574664 26 1 0 -0.478679 0.899965 1.923591 27 1 0 -0.501229 -0.854410 1.952605 28 1 0 -0.496023 -0.918197 -0.411789 29 1 0 -0.498461 0.835461 -0.467537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556946 0.000000 3 C 2.451097 1.552233 0.000000 4 C 2.949015 2.486215 1.549205 0.000000 5 C 2.480331 2.912925 2.442871 1.557669 0.000000 6 C 1.543493 2.423289 2.276633 2.430200 1.543474 7 C 2.423967 2.428006 1.574546 2.411048 2.419622 8 C 3.851131 3.863974 2.627338 2.944894 2.954365 9 H 4.208553 4.225638 2.899858 2.625349 2.620811 10 H 4.595711 4.302296 2.944057 3.484518 3.868479 11 H 4.264535 4.588091 3.558357 3.867851 3.507926 12 C 2.942623 2.960534 2.610087 3.841792 3.844450 13 H 3.441524 3.849380 3.542873 4.567723 4.250578 14 H 3.888022 3.553076 2.958290 4.288951 4.590777 15 H 2.618448 2.606741 2.838982 4.186328 4.201853 16 H 2.225029 3.410025 3.318907 3.409649 2.224279 17 H 3.448965 3.940131 3.216109 2.206573 1.091786 18 H 2.621516 3.209896 3.174201 2.192405 1.091822 19 H 3.942662 3.444992 2.172785 1.094269 2.199904 20 O 3.509093 2.799537 2.446157 1.431228 2.514737 21 H 4.246551 3.721721 3.275027 1.962771 2.793867 22 C 3.835132 2.578727 1.519936 2.567643 3.829427 23 H 4.603863 3.530714 2.175876 2.831986 4.102082 24 H 4.283727 2.847220 2.159216 2.828382 4.264333 25 H 4.090471 2.834817 2.172001 3.519132 4.597216 26 H 2.216874 1.088416 2.190805 2.639326 3.238858 27 H 2.207651 1.091483 2.185654 3.444117 3.930888 28 H 1.091314 2.207644 3.196902 3.957600 3.447842 29 H 1.091531 2.215858 3.221969 3.303799 2.643768 6 7 8 9 10 6 C 0.000000 7 C 1.559334 0.000000 8 C 2.597141 1.538498 0.000000 9 H 2.849665 2.220216 1.088973 0.000000 10 H 3.536783 2.178885 1.093273 1.759537 0.000000 11 H 2.915154 2.169842 1.093709 1.757006 1.758800 12 C 2.595425 1.536356 2.464348 3.456849 2.701616 13 H 2.883737 2.169262 2.701762 3.712686 3.057332 14 H 3.537301 2.176522 2.669284 3.703893 2.442150 15 H 2.869257 2.212996 3.453945 4.364571 3.711718 16 H 1.091986 2.253226 2.932828 3.212385 3.955241 17 H 2.202578 2.893845 2.864159 2.235105 3.823873 18 H 2.197869 3.366351 4.040132 3.681434 4.953340 19 H 3.149639 2.808071 2.760790 2.165895 3.123784 20 O 3.505283 3.686379 4.361377 4.005380 4.805617 21 H 4.067261 4.360131 4.810419 4.251364 5.286464 22 C 3.747422 2.652831 3.260329 3.569142 3.037844 23 H 4.177487 2.934497 2.985996 3.166160 2.511615 24 H 4.420711 3.577579 4.235771 4.377960 4.053024 25 H 4.177198 2.947868 3.661458 4.225170 3.297268 26 H 3.179971 3.373930 4.697795 4.877113 5.122733 27 H 3.184088 2.879823 4.334141 4.891515 4.591788 28 H 2.193946 2.867674 4.309300 4.862539 4.997628 29 H 2.191727 3.379347 4.694283 4.869225 5.511904 11 12 13 14 15 11 H 0.000000 12 C 2.668407 0.000000 13 H 2.440917 1.093873 0.000000 14 H 2.958996 1.093258 1.759493 0.000000 15 H 3.700732 1.088475 1.760193 1.759443 0.000000 16 H 2.837736 2.943693 2.812691 3.951278 3.271931 17 H 3.253063 4.337632 4.568434 5.018408 4.890680 18 H 4.536497 4.678174 5.073106 5.497894 4.849381 19 H 3.738250 4.256141 4.930934 4.511975 4.803910 20 O 5.297188 4.974657 5.790129 5.398864 5.093110 21 H 5.711302 5.750215 6.495736 6.180013 5.951257 22 C 4.275882 3.238071 4.273450 3.052327 3.478069 23 H 4.026363 3.616744 4.531141 3.259804 4.121661 24 H 5.282999 4.224789 5.282717 4.085438 4.302668 25 H 4.540110 2.975776 4.037161 2.560654 3.063077 26 H 5.496895 4.040480 4.932849 4.570919 3.661568 27 H 5.000404 2.850596 3.793507 3.276798 2.203493 28 H 4.536396 2.814424 3.133675 3.803721 2.218084 29 H 5.093268 4.024916 4.450670 4.976848 3.674199 16 17 18 19 20 16 H 0.000000 17 H 2.495885 0.000000 18 H 2.731008 1.761142 0.000000 19 H 3.998529 2.351190 2.950977 0.000000 20 O 4.502587 3.234270 2.548359 2.053383 0.000000 21 H 4.963978 3.261662 2.679152 2.239225 0.962471 22 C 4.735142 4.454875 4.563583 2.710893 3.110601 23 H 5.076595 4.479922 4.958985 2.533772 3.543283 24 H 5.476646 4.960434 4.808412 3.011387 2.837570 25 H 5.081624 5.259571 5.337247 3.738982 4.074619 26 H 4.181433 4.304272 3.249978 3.634288 2.353382 27 H 4.051374 4.915227 4.276228 4.292499 3.743164 28 H 2.498044 4.314209 3.615315 4.896442 4.561935 29 H 2.698860 3.615324 2.314902 4.356286 3.532957 21 22 23 24 25 21 H 0.000000 22 C 3.892887 0.000000 23 H 4.138612 1.093806 0.000000 24 H 3.593582 1.092510 1.763598 0.000000 25 H 4.915666 1.093010 1.768586 1.764589 0.000000 26 H 3.257406 2.976372 3.948215 2.837177 3.378659 27 H 4.695031 2.717901 3.751402 3.006077 2.539744 28 H 5.328790 4.426929 5.223673 4.957801 4.430273 29 H 4.138228 4.614993 5.394057 4.882238 4.981102 26 27 28 29 26 H 0.000000 27 H 1.754760 0.000000 28 H 2.959731 2.365260 0.000000 29 H 2.392079 2.951738 1.754545 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 -0.042358 -1.642863 -1.138987 2 6 0 0.424718 -0.228770 -1.593149 3 6 0 0.195552 0.663418 -0.343785 4 6 0 1.273002 0.257489 0.692728 5 6 0 0.842327 -1.174081 1.130290 6 6 0 -0.455921 -1.411367 0.329939 7 6 0 -1.091159 0.012097 0.288157 8 6 0 -1.488540 0.559096 1.670132 9 1 0 -0.693094 0.518954 2.412774 10 1 0 -1.813757 1.600057 1.593444 11 1 0 -2.332004 -0.012262 2.068024 12 6 0 -2.342658 0.110556 -0.597534 13 1 0 -3.145341 -0.504322 -0.180183 14 1 0 -2.709964 1.139714 -0.631190 15 1 0 -2.181792 -0.213292 -1.624190 16 1 0 -1.095257 -2.194989 0.741788 17 1 0 0.680222 -1.232595 2.208388 18 1 0 1.616547 -1.900190 0.874508 19 1 0 1.241237 0.950381 1.539082 20 8 0 2.576841 0.332119 0.107197 21 1 0 3.232424 0.235694 0.805240 22 6 0 0.168944 2.153865 -0.640541 23 1 0 -0.015756 2.742323 0.262795 24 1 0 1.127091 2.477269 -1.053992 25 1 0 -0.607572 2.401853 -1.368686 26 1 0 1.469564 -0.209901 -1.897437 27 1 0 -0.163685 0.140049 -2.435223 28 1 0 -0.878706 -2.004536 -1.739555 29 1 0 0.751670 -2.387795 -1.216664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4790130 1.1098962 1.0420275 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 715.0568133434 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= 3.25D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262137/Gau-2132.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000017 -0.000096 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) = -467.261006078 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 0.000021371 -0.000002118 -0.000007159 2 6 -0.000023119 0.000003061 0.000009796 3 6 0.000009718 -0.000015362 0.000034160 4 6 0.000001467 -0.000030067 -0.000026068 5 6 -0.000017515 -0.000011393 -0.000000501 6 6 -0.000002673 0.000040287 0.000045646 7 6 0.000008274 -0.000011140 -0.000053677 8 6 0.000004188 0.000008478 -0.000001724 9 1 -0.000005229 -0.000003788 0.000000499 10 1 0.000000442 -0.000006893 0.000005060 11 1 -0.000001929 -0.000000865 -0.000006080 12 6 -0.000014496 -0.000006181 0.000008438 13 1 -0.000001587 -0.000003583 -0.000001772 14 1 0.000010768 0.000002119 0.000006498 15 1 0.000002251 0.000004886 -0.000006270 16 1 0.000000640 -0.000012995 -0.000019097 17 1 0.000005663 0.000001428 -0.000011316 18 1 -0.000001225 0.000001111 0.000001320 19 1 0.000020386 0.000000656 0.000022418 20 8 0.000004317 0.000059648 0.000018521 21 1 -0.000018838 -0.000024123 -0.000003247 22 6 -0.000002996 0.000010409 -0.000039407 23 1 0.000010169 -0.000006210 0.000006733 24 1 -0.000001055 0.000005640 0.000011815 25 1 -0.000001328 -0.000002951 0.000013486 26 1 -0.000001534 0.000005038 0.000001581 27 1 0.000008889 -0.000000380 -0.000004544 28 1 -0.000010067 -0.000008064 -0.000006203 29 1 -0.000004952 0.000003351 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059648 RMS 0.000015668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040977 RMS 0.000006517 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= -1.67D-07 DEPred=-8.62D-08 R= 1.94D+00 Trust test= 1.94D+00 RLast= 7.09D-03 DXMaxT set to 7.11D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00184 0.00243 0.00413 0.00427 Eigenvalues --- 0.00874 0.02200 0.02547 0.02858 0.03421 Eigenvalues --- 0.03573 0.03842 0.04301 0.04709 0.04983 Eigenvalues --- 0.05028 0.05105 0.05120 0.05174 0.05238 Eigenvalues --- 0.05353 0.05443 0.05529 0.05584 0.05687 Eigenvalues --- 0.05826 0.06010 0.06434 0.06769 0.06823 Eigenvalues --- 0.06854 0.07136 0.07641 0.08075 0.09072 Eigenvalues --- 0.09490 0.10785 0.11051 0.13101 0.13999 Eigenvalues --- 0.15293 0.15962 0.16000 0.16001 0.16003 Eigenvalues --- 0.16036 0.16055 0.16242 0.16474 0.16915 Eigenvalues --- 0.17670 0.22085 0.23786 0.25479 0.25718 Eigenvalues --- 0.26444 0.27901 0.28129 0.28253 0.29088 Eigenvalues --- 0.29190 0.30519 0.31959 0.32053 0.32062 Eigenvalues --- 0.32097 0.32148 0.32200 0.32206 0.32223 Eigenvalues --- 0.32235 0.32267 0.32272 0.32325 0.32392 Eigenvalues --- 0.32640 0.33139 0.33785 0.34625 0.47132 Eigenvalues --- 0.60547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.24555422D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.15669 -1.69455 0.53786 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038986 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94220 0.00001 0.00003 0.00001 0.00004 2.94224 R2 2.91678 -0.00001 0.00001 -0.00004 -0.00003 2.91675 R3 2.06228 0.00001 0.00005 -0.00002 0.00003 2.06232 R4 2.06269 0.00000 0.00004 -0.00002 0.00002 2.06272 R5 2.93330 0.00001 0.00006 -0.00001 0.00005 2.93334 R6 2.05681 0.00000 0.00003 -0.00002 0.00001 2.05682 R7 2.06260 -0.00001 0.00001 -0.00002 -0.00001 2.06259 R8 2.92757 0.00001 0.00011 -0.00006 0.00005 2.92763 R9 2.97546 0.00002 0.00010 0.00002 0.00012 2.97558 R10 2.87226 -0.00001 -0.00002 -0.00002 -0.00004 2.87222 R11 2.94357 0.00001 0.00004 -0.00003 0.00002 2.94359 R12 2.06787 0.00003 0.00009 -0.00002 0.00007 2.06794 R13 2.70463 0.00004 0.00001 0.00004 0.00005 2.70468 R14 2.91674 -0.00001 -0.00010 0.00001 -0.00008 2.91666 R15 2.06318 0.00001 0.00004 -0.00002 0.00002 2.06320 R16 2.06324 0.00000 0.00004 -0.00002 0.00002 2.06326 R17 2.94671 -0.00000 0.00003 -0.00004 -0.00001 2.94670 R18 2.06355 0.00002 0.00009 -0.00002 0.00007 2.06362 R19 2.90734 -0.00000 0.00002 -0.00002 0.00000 2.90734 R20 2.90329 0.00000 0.00004 -0.00002 0.00002 2.90331 R21 2.05786 -0.00001 0.00000 -0.00002 -0.00002 2.05785 R22 2.06599 0.00001 0.00006 -0.00003 0.00003 2.06601 R23 2.06681 0.00000 0.00003 -0.00002 0.00001 2.06683 R24 2.06712 0.00000 0.00004 -0.00002 0.00001 2.06713 R25 2.06596 0.00001 0.00005 -0.00003 0.00002 2.06598 R26 2.05692 -0.00000 -0.00000 -0.00001 -0.00001 2.05691 R27 1.81881 -0.00003 -0.00003 -0.00000 -0.00004 1.81877 R28 2.06699 0.00001 0.00005 -0.00002 0.00003 2.06702 R29 2.06454 0.00001 0.00006 -0.00002 0.00004 2.06458 R30 2.06549 0.00001 0.00005 -0.00002 0.00002 2.06551 A1 1.79442 0.00000 0.00003 -0.00001 0.00002 1.79444 A2 1.95022 0.00000 0.00002 0.00001 0.00003 1.95025 A3 1.96152 -0.00000 -0.00004 0.00001 -0.00003 1.96149 A4 1.94776 -0.00000 0.00002 0.00000 0.00002 1.94777 A5 1.94442 0.00000 -0.00006 0.00005 -0.00002 1.94441 A6 1.86727 -0.00000 0.00003 -0.00005 -0.00002 1.86725 A7 1.81622 -0.00000 -0.00002 -0.00000 -0.00002 1.81620 A8 1.96631 -0.00000 -0.00003 0.00003 -0.00000 1.96631 A9 1.95005 0.00000 -0.00006 0.00002 -0.00004 1.95001 A10 1.93562 0.00000 -0.00003 0.00004 0.00001 1.93563 A11 1.92533 -0.00000 -0.00005 -0.00001 -0.00006 1.92527 A12 1.87126 0.00000 0.00018 -0.00007 0.00011 1.87137 A13 1.86004 0.00000 0.00001 -0.00000 0.00000 1.86005 A14 1.77821 -0.00000 -0.00005 0.00001 -0.00003 1.77817 A15 1.99222 0.00000 0.00002 -0.00000 0.00002 1.99225 A16 1.76342 -0.00000 -0.00002 -0.00000 -0.00002 1.76340 A17 1.98203 -0.00000 -0.00005 -0.00002 -0.00006 1.98197 A18 2.05973 0.00001 0.00007 0.00001 0.00009 2.05982 A19 1.80952 -0.00000 0.00000 0.00000 0.00001 1.80953 A20 1.90856 -0.00000 -0.00005 0.00001 -0.00004 1.90852 A21 1.92431 0.00001 0.00003 -0.00003 -0.00000 1.92431 A22 1.93547 0.00001 0.00010 0.00002 0.00011 1.93559 A23 1.99844 -0.00001 -0.00001 -0.00001 -0.00002 1.99842 A24 1.88583 -0.00000 -0.00007 0.00001 -0.00006 1.88577 A25 1.80101 0.00001 0.00001 -0.00001 0.00000 1.80101 A26 1.94732 0.00000 -0.00003 0.00006 0.00003 1.94736 A27 1.92766 -0.00000 -0.00003 0.00003 -0.00000 1.92766 A28 1.95942 -0.00001 0.00003 -0.00004 -0.00001 1.95941 A29 1.95274 0.00000 -0.00008 0.00004 -0.00004 1.95271 A30 1.87651 -0.00000 0.00009 -0.00008 0.00001 1.87653 A31 1.86625 0.00000 0.00002 -0.00001 0.00001 1.86626 A32 1.79319 0.00000 0.00002 0.00000 0.00003 1.79322 A33 1.99126 -0.00000 0.00001 -0.00005 -0.00003 1.99122 A34 1.78873 0.00000 -0.00000 0.00004 0.00003 1.78876 A35 1.99020 0.00000 0.00004 -0.00001 0.00004 1.99023 A36 2.01161 -0.00000 -0.00010 0.00003 -0.00007 2.01154 A37 1.62629 -0.00000 -0.00000 -0.00002 -0.00002 1.62627 A38 2.00923 0.00000 -0.00004 0.00001 -0.00003 2.00920 A39 1.99083 -0.00000 -0.00008 0.00001 -0.00008 1.99076 A40 1.98856 0.00000 0.00004 0.00001 0.00004 1.98860 A41 1.98864 0.00001 0.00003 0.00005 0.00009 1.98873 A42 1.85944 -0.00000 0.00005 -0.00005 -0.00000 1.85944 A43 1.99414 -0.00000 -0.00004 0.00002 -0.00002 1.99412 A44 1.93088 -0.00000 -0.00011 0.00006 -0.00005 1.93083 A45 1.91797 -0.00000 -0.00002 0.00000 -0.00001 1.91796 A46 1.87572 0.00000 0.00007 -0.00004 0.00003 1.87575 A47 1.87126 0.00000 0.00009 -0.00004 0.00005 1.87131 A48 1.86870 0.00000 0.00002 -0.00001 0.00002 1.86872 A49 1.91960 0.00001 -0.00000 0.00002 0.00002 1.91962 A50 1.93024 -0.00001 -0.00008 -0.00000 -0.00009 1.93016 A51 1.98700 -0.00000 -0.00008 0.00005 -0.00003 1.98697 A52 1.86958 0.00000 -0.00002 0.00001 -0.00001 1.86958 A53 1.87661 -0.00000 0.00005 -0.00005 0.00001 1.87662 A54 1.87622 0.00001 0.00014 -0.00004 0.00010 1.87632 A55 1.89503 0.00000 -0.00002 -0.00000 -0.00003 1.89500 A56 1.94902 0.00001 0.00001 0.00003 0.00003 1.94905 A57 1.92710 0.00000 -0.00000 0.00000 0.00000 1.92710 A58 1.94442 0.00001 0.00005 0.00004 0.00009 1.94450 A59 1.87693 -0.00000 -0.00002 -0.00002 -0.00004 1.87690 A60 1.88404 -0.00001 -0.00000 -0.00003 -0.00003 1.88401 A61 1.87946 -0.00001 -0.00004 -0.00003 -0.00006 1.87940 D1 -0.02237 -0.00000 0.00018 -0.00010 0.00008 -0.02229 D2 2.07566 -0.00000 0.00012 -0.00004 0.00008 2.07574 D3 -2.09962 0.00000 0.00029 -0.00010 0.00019 -2.09943 D4 2.06866 0.00000 0.00023 -0.00010 0.00013 2.06879 D5 -2.11649 0.00000 0.00017 -0.00004 0.00013 -2.11636 D6 -0.00859 0.00000 0.00034 -0.00010 0.00024 -0.00835 D7 -2.11504 -0.00000 0.00026 -0.00015 0.00011 -2.11493 D8 -0.01701 -0.00000 0.00020 -0.00009 0.00011 -0.01690 D9 2.09090 0.00000 0.00036 -0.00015 0.00022 2.09111 D10 -1.23740 0.00000 -0.00015 0.00006 -0.00009 -1.23749 D11 0.63865 0.00001 -0.00014 0.00010 -0.00004 0.63861 D12 2.82854 0.00000 -0.00024 0.00011 -0.00012 2.82842 D13 2.95305 -0.00000 -0.00021 0.00006 -0.00014 2.95290 D14 -1.45409 0.00000 -0.00019 0.00010 -0.00009 -1.45418 D15 0.73580 -0.00000 -0.00029 0.00011 -0.00018 0.73562 D16 0.86706 -0.00000 -0.00021 0.00009 -0.00012 0.86694 D17 2.74311 0.00000 -0.00020 0.00013 -0.00007 2.74304 D18 -1.35019 -0.00000 -0.00030 0.00014 -0.00016 -1.35035 D19 1.24928 -0.00000 -0.00018 0.00008 -0.00010 1.24917 D20 -0.59152 0.00000 -0.00015 0.00008 -0.00007 -0.59159 D21 -2.83148 -0.00001 -0.00022 0.00006 -0.00017 -2.83164 D22 -0.86934 0.00000 -0.00012 0.00003 -0.00009 -0.86943 D23 -2.71013 0.00000 -0.00008 0.00003 -0.00006 -2.71019 D24 1.33310 -0.00000 -0.00016 0.00001 -0.00015 1.33294 D25 -2.93987 -0.00000 -0.00029 0.00010 -0.00019 -2.94006 D26 1.50252 0.00000 -0.00025 0.00010 -0.00015 1.50236 D27 -0.73744 -0.00001 -0.00033 0.00008 -0.00025 -0.73769 D28 -1.20998 0.00000 -0.00009 0.00007 -0.00002 -1.21000 D29 3.00800 -0.00000 -0.00018 0.00005 -0.00014 3.00786 D30 0.93693 -0.00000 -0.00009 0.00005 -0.00004 0.93689 D31 0.64143 -0.00000 -0.00015 0.00008 -0.00007 0.64136 D32 -1.42378 -0.00001 -0.00024 0.00006 -0.00018 -1.42397 D33 2.78834 -0.00001 -0.00014 0.00006 -0.00008 2.78825 D34 2.86465 0.00000 -0.00010 0.00008 -0.00001 2.86464 D35 0.79944 -0.00000 -0.00019 0.00006 -0.00013 0.79931 D36 -1.27162 -0.00000 -0.00009 0.00006 -0.00003 -1.27165 D37 0.94198 -0.00000 0.00006 -0.00002 0.00004 0.94202 D38 3.00755 0.00000 0.00009 -0.00002 0.00007 3.00762 D39 -1.11801 -0.00000 0.00005 -0.00007 -0.00003 -1.11804 D40 -0.97362 0.00000 0.00007 -0.00002 0.00005 -0.97357 D41 1.09195 0.00000 0.00010 -0.00002 0.00008 1.09203 D42 -3.03361 -0.00000 0.00005 -0.00007 -0.00002 -3.03363 D43 3.13822 0.00000 0.00010 -0.00001 0.00009 3.13832 D44 -1.07939 0.00000 0.00013 -0.00001 0.00012 -1.07927 D45 1.07823 -0.00000 0.00009 -0.00006 0.00003 1.07826 D46 3.12050 -0.00000 -0.00016 -0.00025 -0.00042 3.12008 D47 -1.07530 -0.00000 -0.00018 -0.00026 -0.00044 -1.07573 D48 1.01227 -0.00000 -0.00020 -0.00026 -0.00046 1.01182 D49 -1.02559 -0.00000 -0.00017 -0.00027 -0.00044 -1.02604 D50 1.06180 -0.00000 -0.00019 -0.00028 -0.00046 1.06133 D51 -3.13382 -0.00000 -0.00020 -0.00028 -0.00049 -3.13430 D52 1.03288 -0.00000 -0.00018 -0.00028 -0.00046 1.03243 D53 3.12027 -0.00000 -0.00020 -0.00028 -0.00048 3.11979 D54 -1.07534 -0.00000 -0.00022 -0.00029 -0.00050 -1.07584 D55 -0.02940 -0.00000 0.00017 -0.00011 0.00006 -0.02934 D56 -2.13674 0.00000 0.00014 -0.00009 0.00005 -2.13669 D57 2.06032 0.00000 0.00006 -0.00005 0.00002 2.06034 D58 2.01709 -0.00000 0.00016 -0.00009 0.00007 2.01717 D59 -0.09024 -0.00000 0.00013 -0.00007 0.00006 -0.09018 D60 -2.17637 -0.00000 0.00006 -0.00003 0.00003 -2.17634 D61 -2.12667 -0.00001 0.00013 -0.00007 0.00006 -2.12661 D62 2.04918 -0.00000 0.00011 -0.00005 0.00006 2.04924 D63 -0.03695 -0.00000 0.00003 -0.00001 0.00002 -0.03693 D64 2.96171 0.00001 0.00229 0.00020 0.00250 2.96420 D65 -1.28930 0.00000 0.00231 0.00018 0.00250 -1.28681 D66 0.87680 0.00001 0.00238 0.00021 0.00258 0.87938 D67 1.27667 0.00000 -0.00012 0.00009 -0.00003 1.27665 D68 -0.60253 -0.00000 -0.00015 0.00008 -0.00007 -0.60260 D69 -2.78864 -0.00000 -0.00006 0.00002 -0.00003 -2.78867 D70 -2.90744 0.00001 -0.00014 0.00014 0.00001 -2.90743 D71 1.49655 0.00000 -0.00017 0.00013 -0.00004 1.49651 D72 -0.68956 0.00000 -0.00007 0.00007 0.00000 -0.68956 D73 -0.79570 0.00000 -0.00005 0.00004 -0.00001 -0.79570 D74 -2.67490 -0.00000 -0.00008 0.00003 -0.00005 -2.67495 D75 1.42218 -0.00000 0.00002 -0.00003 -0.00001 1.42216 D76 -0.96928 -0.00000 0.00005 -0.00005 -0.00000 -0.96928 D77 -3.05197 -0.00000 0.00009 -0.00005 0.00003 -3.05194 D78 1.09255 -0.00001 -0.00003 -0.00004 -0.00007 1.09248 D79 0.96533 0.00000 0.00008 -0.00005 0.00003 0.96536 D80 -1.11737 0.00000 0.00012 -0.00005 0.00006 -1.11730 D81 3.02715 -0.00000 -0.00000 -0.00004 -0.00004 3.02712 D82 3.13733 0.00000 0.00008 -0.00001 0.00006 3.13739 D83 1.05463 0.00000 0.00011 -0.00002 0.00009 1.05473 D84 -1.08403 -0.00000 -0.00001 0.00000 -0.00001 -1.08404 D85 -0.94673 0.00000 0.00055 0.00003 0.00058 -0.94615 D86 1.17268 0.00000 0.00052 0.00003 0.00056 1.17324 D87 -3.05069 0.00000 0.00048 0.00006 0.00054 -3.05015 D88 0.90280 -0.00000 0.00055 0.00002 0.00056 0.90336 D89 3.02221 -0.00000 0.00052 0.00002 0.00054 3.02276 D90 -1.20116 -0.00000 0.00047 0.00005 0.00052 -1.20063 D91 3.11079 0.00001 0.00065 0.00005 0.00070 3.11149 D92 -1.05298 0.00001 0.00062 0.00006 0.00068 -1.05230 D93 1.00683 0.00001 0.00058 0.00009 0.00066 1.00750 D94 2.97306 0.00000 0.00077 -0.00011 0.00066 2.97372 D95 -1.24860 0.00000 0.00069 -0.00008 0.00061 -1.24799 D96 0.86590 0.00000 0.00076 -0.00010 0.00065 0.86656 D97 1.13432 0.00000 0.00080 -0.00012 0.00068 1.13500 D98 -3.08735 0.00000 0.00072 -0.00009 0.00063 -3.08672 D99 -0.97284 0.00000 0.00079 -0.00011 0.00067 -0.97217 D100 -1.07362 -0.00000 0.00069 -0.00013 0.00056 -1.07306 D101 0.98790 -0.00000 0.00062 -0.00010 0.00051 0.98842 D102 3.10240 -0.00000 0.00068 -0.00012 0.00056 3.10296 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003352 0.001800 NO RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-3.808398D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006717 -0.027642 -0.030348 2 6 0 0.008324 0.011389 1.526128 3 6 0 1.514148 -0.010086 1.902344 4 6 0 2.085272 1.378039 1.518874 5 6 0 2.054690 1.371499 -0.038491 6 6 0 1.511397 -0.033604 -0.374186 7 6 0 2.120398 -0.910915 0.762012 8 6 0 3.656829 -0.986559 0.736809 9 1 0 4.151846 -0.017382 0.698076 10 1 0 4.031169 -1.511297 1.619869 11 1 0 3.987164 -1.554008 -0.137890 12 6 0 1.611276 -2.360441 0.771446 13 1 0 1.935539 -2.876524 -0.136896 14 1 0 2.028936 -2.909125 1.619826 15 1 0 0.527628 -2.445846 0.827780 16 1 0 1.735140 -0.365913 -1.390069 17 1 0 3.047026 1.542984 -0.460260 18 1 0 1.398611 2.161012 -0.410414 19 1 0 3.111664 1.462620 1.888841 20 8 0 1.308977 2.417450 2.123425 21 1 0 1.771075 3.253418 2.005367 22 6 0 1.789145 -0.402780 3.344672 23 1 0 2.861388 -0.425844 3.559633 24 1 0 1.331537 0.315439 4.029056 25 1 0 1.378198 -1.389075 3.574985 26 1 0 -0.478683 0.899826 1.923829 27 1 0 -0.501091 -0.854625 1.952554 28 1 0 -0.496084 -0.917942 -0.411871 29 1 0 -0.498372 0.835737 -0.467299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556967 0.000000 3 C 2.451113 1.552258 0.000000 4 C 2.948970 2.486262 1.549233 0.000000 5 C 2.480294 2.912997 2.442909 1.557679 0.000000 6 C 1.543478 2.423314 2.276653 2.430174 1.543429 7 C 2.423975 2.428040 1.574608 2.411096 2.419616 8 C 3.851152 3.864002 2.627366 2.944952 2.954383 9 H 4.208658 4.225550 2.899615 2.625193 2.620989 10 H 4.595722 4.302399 2.944286 3.484965 3.868739 11 H 4.264425 4.588092 3.558378 3.867682 3.507553 12 C 2.942692 2.960503 2.610083 3.841816 3.844476 13 H 3.442069 3.849656 3.542956 4.567855 4.250833 14 H 3.887852 3.552612 2.957914 4.288723 4.590689 15 H 2.618290 2.606793 2.839161 4.186402 4.201722 16 H 2.225020 3.410052 3.318951 3.409679 2.224292 17 H 3.448938 3.940207 3.216152 2.206615 1.091799 18 H 2.621455 3.209980 3.174250 2.192419 1.091832 19 H 3.942697 3.445047 2.172809 1.094308 2.200024 20 O 3.509002 2.799569 2.446201 1.431255 2.514753 21 H 4.245286 3.721251 3.275222 1.962763 2.792742 22 C 3.835172 2.578752 1.519916 2.567596 3.829410 23 H 4.603877 3.530764 2.175895 2.832146 4.102159 24 H 4.283878 2.847452 2.159217 2.828117 4.264171 25 H 4.090586 2.834726 2.172055 3.519158 4.597350 26 H 2.216894 1.088422 2.190839 2.639420 3.239006 27 H 2.207639 1.091477 2.185625 3.444146 3.930891 28 H 1.091331 2.207697 3.197003 3.957614 3.447812 29 H 1.091542 2.215861 3.221934 3.303663 2.643680 6 7 8 9 10 6 C 0.000000 7 C 1.559328 0.000000 8 C 2.597173 1.538498 0.000000 9 H 2.849909 2.220196 1.088965 0.000000 10 H 3.536818 2.178857 1.093287 1.759559 0.000000 11 H 2.914942 2.169840 1.093717 1.757037 1.758828 12 C 2.595500 1.536366 2.464353 3.456849 2.701249 13 H 2.884163 2.169292 2.701512 3.712665 3.056424 14 H 3.537309 2.176477 2.669460 3.703856 2.441897 15 H 2.869048 2.212974 3.453939 4.364541 3.711547 16 H 1.092020 2.253199 2.932865 3.212832 3.955172 17 H 2.202543 2.893822 2.864161 2.235422 3.824148 18 H 2.197811 3.366348 4.040157 3.681638 4.953612 19 H 3.149735 2.808205 2.760952 2.165711 3.124423 20 O 3.505239 3.686443 4.361466 4.005238 4.806137 21 H 4.066229 4.360003 4.810686 4.251495 5.287640 22 C 3.747445 2.652935 3.260367 3.568664 3.038162 23 H 4.177471 2.934458 2.985878 3.165538 2.511828 24 H 4.420715 3.577684 4.235690 4.377253 4.053290 25 H 4.177440 2.948274 3.661888 4.225077 3.297828 26 H 3.180029 3.373992 4.697864 4.877042 5.122955 27 H 3.184007 2.879716 4.334021 4.891269 4.591653 28 H 2.193959 2.867758 4.309392 4.862741 4.997605 29 H 2.191711 3.379343 4.694287 4.869336 5.511948 11 12 13 14 15 11 H 0.000000 12 C 2.668720 0.000000 13 H 2.440945 1.093880 0.000000 14 H 2.959825 1.093271 1.759505 0.000000 15 H 3.700849 1.088467 1.760198 1.759514 0.000000 16 H 2.837452 2.943745 2.813142 3.951419 3.271553 17 H 3.252559 4.337649 4.568590 5.018420 4.890519 18 H 4.536106 4.678200 5.073448 5.497770 4.849214 19 H 3.738205 4.256234 4.931029 4.511854 4.804081 20 O 5.297047 4.974683 5.790318 5.398551 5.093216 21 H 5.711037 5.750087 6.495577 6.179973 5.951006 22 C 4.276079 3.238142 4.273425 3.051944 3.478547 23 H 4.026388 3.616550 4.530713 3.259220 4.121877 24 H 5.283050 4.224998 5.282859 4.085164 4.303386 25 H 4.540853 2.976190 4.037474 2.560598 3.063882 26 H 5.496888 4.040452 4.933141 4.570413 3.661626 27 H 5.000352 2.850367 3.793553 3.276082 2.203489 28 H 4.536426 2.814607 3.134398 3.803726 2.217930 29 H 5.093076 4.025004 4.451289 4.976682 3.674056 16 17 18 19 20 16 H 0.000000 17 H 2.495892 0.000000 18 H 2.730994 1.761169 0.000000 19 H 3.998700 2.351363 2.951080 0.000000 20 O 4.502595 3.234336 2.548359 2.053390 0.000000 21 H 4.962845 3.260820 2.677326 2.240025 0.962453 22 C 4.735193 4.454859 4.563575 2.710760 3.110579 23 H 5.076572 4.479987 4.959115 2.533867 3.543586 24 H 5.476682 4.960214 4.808277 3.010880 2.837320 25 H 5.081932 5.259768 5.337316 3.739004 4.074488 26 H 4.181510 4.304434 3.250156 3.634357 2.353454 27 H 4.051259 4.915214 4.276278 4.292514 3.743262 28 H 2.497993 4.314178 3.615222 4.896549 4.561887 29 H 2.698897 3.615258 2.314764 4.356229 3.532729 21 22 23 24 25 21 H 0.000000 22 C 3.893821 0.000000 23 H 4.140229 1.093822 0.000000 24 H 3.594472 1.092531 1.763605 0.000000 25 H 4.916380 1.093023 1.768588 1.764575 0.000000 26 H 3.256909 2.976343 3.948333 2.837319 3.378371 27 H 4.694842 2.717965 3.751376 3.006565 2.539616 28 H 5.327597 4.427108 5.223757 4.958151 4.430567 29 H 4.136381 4.614952 5.394048 4.882262 4.981101 26 27 28 29 26 H 0.000000 27 H 1.754829 0.000000 28 H 2.959743 2.365278 0.000000 29 H 2.392068 2.951782 1.754556 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 -0.042034 -1.642685 -1.139195 2 6 0 0.424755 -0.228425 -1.593205 3 6 0 0.195451 0.663550 -0.343683 4 6 0 1.272943 0.257581 0.692811 5 6 0 0.842419 -1.174106 1.130174 6 6 0 -0.455704 -1.411459 0.329728 7 6 0 -1.091218 0.011881 0.288139 8 6 0 -1.488737 0.558666 1.670159 9 1 0 -0.693125 0.519105 2.412643 10 1 0 -1.814670 1.599414 1.593426 11 1 0 -2.331765 -0.013248 2.068200 12 6 0 -2.342667 0.110379 -0.597633 13 1 0 -3.145545 -0.504156 -0.180129 14 1 0 -2.709669 1.139652 -0.631536 15 1 0 -2.181814 -0.213843 -1.624165 16 1 0 -1.094999 -2.195254 0.741402 17 1 0 0.680244 -1.232808 2.208264 18 1 0 1.616742 -1.900094 0.874316 19 1 0 1.241135 0.950467 1.539219 20 8 0 2.576808 0.332413 0.107299 21 1 0 3.232350 0.233703 0.805036 22 6 0 0.168754 2.154033 -0.640149 23 1 0 -0.016457 2.742323 0.263211 24 1 0 1.127068 2.477679 -1.053078 25 1 0 -0.607417 2.402138 -1.368642 26 1 0 1.469591 -0.209319 -1.897531 27 1 0 -0.163843 0.140395 -2.435136 28 1 0 -0.878262 -2.004536 -1.739852 29 1 0 0.752199 -2.387412 -1.216908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4790048 1.1098874 1.0420118 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 715.0531011662 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= 3.25D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262137/Gau-2132.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000076 0.000019 -0.000053 Ang= -0.01 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) = -467.261006160 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 0.000005856 -0.000000532 -0.000003276 2 6 -0.000004652 0.000000857 0.000002348 3 6 0.000000339 0.000001738 0.000008650 4 6 0.000007793 -0.000021116 -0.000012715 5 6 -0.000001818 0.000000994 0.000006363 6 6 0.000000194 0.000004122 0.000017628 7 6 0.000001327 -0.000003077 -0.000020136 8 6 -0.000003182 -0.000000329 -0.000000209 9 1 0.000000089 -0.000002032 -0.000001040 10 1 0.000001198 0.000000662 -0.000003224 11 1 -0.000000752 0.000001717 -0.000001409 12 6 0.000000457 0.000001045 0.000002382 13 1 -0.000004045 -0.000000040 0.000000946 14 1 0.000000081 0.000001845 -0.000000834 15 1 0.000000604 -0.000001391 -0.000001584 16 1 -0.000002956 -0.000000648 -0.000002014 17 1 -0.000000460 0.000001771 -0.000004627 18 1 0.000003563 -0.000000692 0.000000296 19 1 0.000004118 0.000000826 0.000003789 20 8 -0.000005251 0.000021473 0.000008962 21 1 -0.000002171 -0.000004854 0.000000797 22 6 0.000000021 0.000002851 -0.000012147 23 1 0.000001591 -0.000003434 0.000001284 24 1 0.000002941 -0.000000720 0.000001480 25 1 0.000001729 0.000001591 0.000004309 26 1 -0.000001170 -0.000003021 0.000001525 27 1 0.000001889 0.000003072 -0.000000249 28 1 -0.000004838 -0.000000182 0.000000282 29 1 -0.000002493 -0.000002497 0.000002421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021473 RMS 0.000005499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021055 RMS 0.000002323 Search for a local minimum. Step number 12 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 12 DE= -8.24D-08 DEPred=-3.81D-08 R= 2.16D+00 Trust test= 2.16D+00 RLast= 5.35D-03 DXMaxT set to 7.11D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00187 0.00243 0.00364 0.00422 Eigenvalues --- 0.00876 0.02214 0.02509 0.02858 0.03432 Eigenvalues --- 0.03569 0.03757 0.04308 0.04679 0.04992 Eigenvalues --- 0.05051 0.05105 0.05145 0.05180 0.05233 Eigenvalues --- 0.05360 0.05432 0.05539 0.05584 0.05696 Eigenvalues --- 0.05839 0.05945 0.06444 0.06766 0.06823 Eigenvalues --- 0.06857 0.07149 0.07641 0.08084 0.09065 Eigenvalues --- 0.09423 0.10614 0.11107 0.13151 0.13553 Eigenvalues --- 0.15327 0.15960 0.15997 0.16000 0.16003 Eigenvalues --- 0.16016 0.16051 0.16248 0.16463 0.16523 Eigenvalues --- 0.17663 0.22061 0.23202 0.25503 0.25722 Eigenvalues --- 0.26669 0.27976 0.28126 0.28262 0.29094 Eigenvalues --- 0.29100 0.30433 0.31960 0.32049 0.32066 Eigenvalues --- 0.32103 0.32147 0.32191 0.32205 0.32216 Eigenvalues --- 0.32232 0.32256 0.32270 0.32325 0.32456 Eigenvalues --- 0.32629 0.33140 0.33677 0.36240 0.44798 Eigenvalues --- 0.59289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.85230255D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60504 -0.93448 0.32944 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012458 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94224 0.00000 0.00002 -0.00001 0.00000 2.94224 R2 2.91675 -0.00000 -0.00003 0.00002 -0.00001 2.91674 R3 2.06232 0.00000 0.00001 0.00000 0.00001 2.06233 R4 2.06272 -0.00000 0.00000 -0.00001 -0.00000 2.06271 R5 2.93334 0.00000 0.00003 -0.00001 0.00002 2.93336 R6 2.05682 -0.00000 -0.00000 -0.00000 -0.00001 2.05681 R7 2.06259 -0.00000 -0.00001 0.00000 -0.00001 2.06258 R8 2.92763 -0.00000 -0.00001 0.00000 -0.00000 2.92762 R9 2.97558 0.00000 0.00006 -0.00001 0.00005 2.97563 R10 2.87222 -0.00000 -0.00003 0.00000 -0.00003 2.87220 R11 2.94359 -0.00000 -0.00001 -0.00001 -0.00002 2.94357 R12 2.06794 0.00000 0.00002 -0.00001 0.00002 2.06796 R13 2.70468 0.00002 0.00005 0.00001 0.00007 2.70475 R14 2.91666 0.00000 -0.00003 0.00002 -0.00001 2.91665 R15 2.06320 0.00000 0.00001 0.00000 0.00001 2.06321 R16 2.06326 -0.00000 -0.00000 -0.00000 -0.00001 2.06326 R17 2.94670 -0.00001 -0.00003 -0.00002 -0.00005 2.94666 R18 2.06362 0.00000 0.00002 -0.00001 0.00001 2.06363 R19 2.90734 -0.00000 -0.00001 0.00000 -0.00000 2.90734 R20 2.90331 -0.00000 -0.00000 -0.00000 -0.00001 2.90330 R21 2.05785 -0.00000 -0.00001 0.00001 -0.00000 2.05784 R22 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R23 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06682 R24 2.06713 -0.00000 -0.00000 -0.00000 -0.00000 2.06713 R25 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R26 2.05691 -0.00000 -0.00001 0.00001 -0.00000 2.05690 R27 1.81877 -0.00001 -0.00002 0.00001 -0.00001 1.81876 R28 2.06702 0.00000 0.00001 -0.00000 0.00001 2.06703 R29 2.06458 0.00000 0.00001 -0.00001 0.00001 2.06459 R30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A1 1.79444 0.00000 0.00000 -0.00000 0.00000 1.79445 A2 1.95025 0.00000 0.00001 -0.00002 -0.00001 1.95024 A3 1.96149 -0.00000 -0.00001 0.00000 -0.00001 1.96148 A4 1.94777 0.00000 0.00000 0.00002 0.00002 1.94780 A5 1.94441 0.00000 0.00002 0.00000 0.00002 1.94443 A6 1.86725 -0.00000 -0.00003 -0.00000 -0.00003 1.86723 A7 1.81620 -0.00000 -0.00001 0.00000 -0.00001 1.81619 A8 1.96631 0.00000 0.00001 0.00000 0.00001 1.96632 A9 1.95001 0.00000 -0.00001 -0.00001 -0.00002 1.95000 A10 1.93563 0.00000 0.00002 0.00002 0.00003 1.93566 A11 1.92527 0.00000 -0.00002 0.00000 -0.00002 1.92525 A12 1.87137 -0.00000 0.00001 -0.00001 -0.00000 1.87136 A13 1.86005 0.00000 -0.00000 0.00003 0.00003 1.86008 A14 1.77817 -0.00000 -0.00001 -0.00001 -0.00002 1.77815 A15 1.99225 -0.00000 0.00001 0.00000 0.00001 1.99226 A16 1.76340 -0.00000 -0.00001 -0.00000 -0.00001 1.76338 A17 1.98197 -0.00000 -0.00003 -0.00000 -0.00003 1.98194 A18 2.05982 0.00000 0.00005 -0.00002 0.00003 2.05984 A19 1.80953 0.00000 0.00001 -0.00000 0.00000 1.80954 A20 1.90852 -0.00000 -0.00001 0.00001 0.00000 1.90852 A21 1.92431 0.00000 0.00000 0.00001 0.00001 1.92433 A22 1.93559 0.00000 0.00006 -0.00002 0.00004 1.93562 A23 1.99842 -0.00000 -0.00003 0.00002 -0.00002 1.99840 A24 1.88577 -0.00000 -0.00003 -0.00001 -0.00004 1.88573 A25 1.80101 -0.00000 -0.00000 0.00000 -0.00000 1.80101 A26 1.94736 0.00000 0.00005 -0.00002 0.00003 1.94739 A27 1.92766 -0.00000 -0.00001 0.00001 0.00001 1.92766 A28 1.95941 -0.00000 -0.00001 0.00001 -0.00001 1.95940 A29 1.95271 0.00000 0.00000 0.00000 0.00001 1.95271 A30 1.87653 -0.00000 -0.00003 -0.00000 -0.00003 1.87649 A31 1.86626 0.00000 0.00001 0.00005 0.00006 1.86632 A32 1.79322 0.00000 0.00001 -0.00001 0.00001 1.79322 A33 1.99122 -0.00000 -0.00003 -0.00000 -0.00003 1.99119 A34 1.78876 0.00000 0.00003 -0.00003 -0.00000 1.78876 A35 1.99023 -0.00000 0.00001 -0.00001 -0.00000 1.99023 A36 2.01154 -0.00000 -0.00002 0.00001 -0.00001 2.01153 A37 1.62627 -0.00000 -0.00001 0.00000 -0.00001 1.62625 A38 2.00920 0.00000 -0.00001 -0.00000 -0.00001 2.00919 A39 1.99076 -0.00000 -0.00004 0.00000 -0.00004 1.99072 A40 1.98860 -0.00000 0.00001 -0.00002 -0.00001 1.98860 A41 1.98873 0.00000 0.00007 -0.00002 0.00005 1.98878 A42 1.85944 0.00000 -0.00001 0.00003 0.00002 1.85945 A43 1.99412 0.00000 -0.00000 0.00001 0.00000 1.99412 A44 1.93083 0.00000 0.00001 0.00001 0.00001 1.93084 A45 1.91796 0.00000 -0.00000 0.00001 0.00000 1.91796 A46 1.87575 -0.00000 0.00000 -0.00001 -0.00001 1.87574 A47 1.87131 -0.00000 -0.00000 -0.00001 -0.00001 1.87130 A48 1.86872 -0.00000 0.00000 -0.00000 0.00000 1.86872 A49 1.91962 0.00000 0.00002 -0.00000 0.00002 1.91964 A50 1.93016 -0.00000 -0.00005 0.00002 -0.00003 1.93012 A51 1.98697 0.00000 0.00000 0.00001 0.00001 1.98698 A52 1.86958 0.00000 0.00000 0.00000 0.00001 1.86958 A53 1.87662 -0.00000 -0.00001 -0.00001 -0.00002 1.87660 A54 1.87632 0.00000 0.00003 -0.00001 0.00001 1.87634 A55 1.89500 0.00000 -0.00001 0.00001 -0.00001 1.89499 A56 1.94905 0.00000 0.00003 -0.00001 0.00002 1.94907 A57 1.92710 0.00000 -0.00000 -0.00000 -0.00000 1.92710 A58 1.94450 0.00001 0.00006 -0.00001 0.00005 1.94455 A59 1.87690 -0.00000 -0.00002 0.00001 -0.00001 1.87688 A60 1.88401 -0.00000 -0.00003 0.00000 -0.00003 1.88398 A61 1.87940 -0.00000 -0.00004 0.00001 -0.00003 1.87937 D1 -0.02229 -0.00000 -0.00003 0.00003 0.00000 -0.02229 D2 2.07574 0.00000 -0.00001 0.00005 0.00004 2.07579 D3 -2.09943 0.00000 0.00001 0.00003 0.00004 -2.09939 D4 2.06879 0.00000 -0.00002 0.00004 0.00003 2.06882 D5 -2.11636 0.00000 0.00000 0.00007 0.00007 -2.11630 D6 -0.00835 0.00000 0.00002 0.00004 0.00006 -0.00829 D7 -2.11493 -0.00000 -0.00005 0.00003 -0.00002 -2.11495 D8 -0.01690 -0.00000 -0.00003 0.00005 0.00002 -0.01688 D9 2.09111 -0.00000 -0.00001 0.00003 0.00002 2.09113 D10 -1.23749 0.00000 0.00001 0.00000 0.00001 -1.23748 D11 0.63861 0.00000 0.00005 -0.00002 0.00003 0.63864 D12 2.82842 0.00000 0.00001 -0.00002 -0.00001 2.82841 D13 2.95290 -0.00000 -0.00001 0.00001 0.00001 2.95291 D14 -1.45418 0.00000 0.00003 -0.00001 0.00003 -1.45415 D15 0.73562 -0.00000 -0.00001 -0.00000 -0.00001 0.73561 D16 0.86694 0.00000 0.00001 0.00000 0.00001 0.86695 D17 2.74304 0.00000 0.00005 -0.00002 0.00003 2.74307 D18 -1.35035 -0.00000 0.00001 -0.00001 -0.00000 -1.35035 D19 1.24917 -0.00000 0.00001 -0.00002 -0.00002 1.24916 D20 -0.59159 0.00000 0.00003 -0.00003 -0.00000 -0.59159 D21 -2.83164 -0.00000 -0.00003 0.00000 -0.00003 -2.83167 D22 -0.86943 -0.00000 -0.00001 -0.00004 -0.00004 -0.86947 D23 -2.71019 0.00000 0.00001 -0.00004 -0.00003 -2.71022 D24 1.33294 -0.00000 -0.00004 -0.00001 -0.00006 1.33289 D25 -2.94006 -0.00000 -0.00002 -0.00003 -0.00005 -2.94011 D26 1.50236 0.00000 0.00000 -0.00004 -0.00004 1.50233 D27 -0.73769 -0.00000 -0.00005 -0.00001 -0.00006 -0.73776 D28 -1.21000 0.00000 0.00003 -0.00004 -0.00001 -1.21001 D29 3.00786 -0.00000 -0.00004 -0.00002 -0.00006 3.00780 D30 0.93689 0.00000 -0.00000 -0.00002 -0.00002 0.93687 D31 0.64136 -0.00000 0.00002 -0.00004 -0.00003 0.64133 D32 -1.42397 -0.00000 -0.00005 -0.00002 -0.00007 -1.42404 D33 2.78825 -0.00000 -0.00002 -0.00002 -0.00004 2.78822 D34 2.86464 0.00000 0.00005 -0.00007 -0.00002 2.86462 D35 0.79931 -0.00000 -0.00002 -0.00005 -0.00007 0.79924 D36 -1.27165 0.00000 0.00001 -0.00004 -0.00003 -1.27168 D37 0.94202 0.00000 -0.00000 0.00002 0.00002 0.94204 D38 3.00762 0.00000 -0.00000 0.00001 0.00000 3.00762 D39 -1.11804 -0.00000 -0.00006 0.00004 -0.00002 -1.11806 D40 -0.97357 -0.00000 0.00000 -0.00001 -0.00000 -0.97357 D41 1.09203 -0.00000 0.00001 -0.00003 -0.00002 1.09201 D42 -3.03363 -0.00000 -0.00005 0.00001 -0.00004 -3.03367 D43 3.13832 0.00000 0.00003 0.00001 0.00003 3.13835 D44 -1.07927 0.00000 0.00003 -0.00001 0.00002 -1.07925 D45 1.07826 -0.00000 -0.00003 0.00003 -0.00000 1.07826 D46 3.12008 -0.00000 -0.00032 -0.00007 -0.00039 3.11969 D47 -1.07573 -0.00000 -0.00033 -0.00006 -0.00040 -1.07613 D48 1.01182 -0.00000 -0.00035 -0.00006 -0.00041 1.01141 D49 -1.02604 0.00000 -0.00035 -0.00002 -0.00037 -1.02640 D50 1.06133 0.00000 -0.00036 -0.00002 -0.00037 1.06096 D51 -3.13430 -0.00000 -0.00037 -0.00001 -0.00038 -3.13469 D52 1.03243 -0.00000 -0.00036 -0.00004 -0.00039 1.03203 D53 3.11979 -0.00000 -0.00036 -0.00004 -0.00040 3.11939 D54 -1.07584 -0.00000 -0.00038 -0.00003 -0.00041 -1.07625 D55 -0.02934 -0.00000 -0.00003 0.00007 0.00003 -0.02931 D56 -2.13669 0.00000 -0.00004 0.00007 0.00003 -2.13666 D57 2.06034 0.00000 -0.00003 0.00008 0.00004 2.06038 D58 2.01717 -0.00000 -0.00001 0.00006 0.00005 2.01722 D59 -0.09018 0.00000 -0.00002 0.00006 0.00005 -0.09013 D60 -2.17634 0.00000 -0.00001 0.00007 0.00006 -2.17628 D61 -2.12661 -0.00000 -0.00002 0.00004 0.00002 -2.12658 D62 2.04924 -0.00000 -0.00003 0.00005 0.00002 2.04925 D63 -0.03693 -0.00000 -0.00002 0.00005 0.00003 -0.03689 D64 2.96420 0.00000 0.00033 -0.00010 0.00022 2.96443 D65 -1.28681 0.00000 0.00032 -0.00009 0.00023 -1.28658 D66 0.87938 0.00000 0.00035 -0.00011 0.00024 0.87962 D67 1.27665 0.00000 0.00004 -0.00007 -0.00003 1.27661 D68 -0.60260 -0.00000 0.00001 -0.00007 -0.00006 -0.60266 D69 -2.78867 -0.00000 0.00001 -0.00004 -0.00003 -2.78871 D70 -2.90743 0.00000 0.00009 -0.00009 -0.00000 -2.90743 D71 1.49651 -0.00000 0.00006 -0.00009 -0.00002 1.49648 D72 -0.68956 0.00000 0.00006 -0.00006 -0.00000 -0.68956 D73 -0.79570 0.00000 0.00005 -0.00009 -0.00004 -0.79574 D74 -2.67495 -0.00000 0.00002 -0.00008 -0.00006 -2.67502 D75 1.42216 -0.00000 0.00002 -0.00006 -0.00004 1.42212 D76 -0.96928 -0.00000 -0.00003 0.00000 -0.00003 -0.96931 D77 -3.05194 -0.00000 -0.00001 0.00001 -0.00001 -3.05195 D78 1.09248 -0.00000 -0.00006 0.00000 -0.00006 1.09242 D79 0.96536 0.00000 -0.00001 0.00004 0.00003 0.96540 D80 -1.11730 0.00000 0.00001 0.00005 0.00005 -1.11725 D81 3.02712 0.00000 -0.00004 0.00004 0.00000 3.02712 D82 3.13739 0.00000 0.00002 0.00000 0.00002 3.13741 D83 1.05473 0.00000 0.00003 0.00001 0.00004 1.05477 D84 -1.08404 -0.00000 -0.00002 0.00000 -0.00001 -1.08405 D85 -0.94615 0.00000 0.00016 0.00003 0.00020 -0.94595 D86 1.17324 -0.00000 0.00017 0.00003 0.00019 1.17343 D87 -3.05015 0.00000 0.00017 0.00003 0.00021 -3.04994 D88 0.90336 -0.00000 0.00015 0.00003 0.00017 0.90354 D89 3.02276 -0.00000 0.00015 0.00002 0.00017 3.02292 D90 -1.20063 -0.00000 0.00015 0.00003 0.00018 -1.20045 D91 3.11149 0.00000 0.00023 0.00001 0.00024 3.11174 D92 -1.05230 0.00000 0.00023 0.00000 0.00024 -1.05206 D93 1.00750 0.00000 0.00024 0.00001 0.00025 1.00775 D94 2.97372 0.00000 0.00015 0.00005 0.00021 2.97393 D95 -1.24799 0.00000 0.00015 0.00007 0.00021 -1.24778 D96 0.86656 0.00000 0.00015 0.00006 0.00021 0.86677 D97 1.13500 0.00000 0.00016 0.00006 0.00022 1.13521 D98 -3.08672 0.00000 0.00015 0.00007 0.00022 -3.08650 D99 -0.97217 0.00000 0.00015 0.00007 0.00022 -0.97195 D100 -1.07306 -0.00000 0.00011 0.00007 0.00018 -1.07288 D101 0.98842 -0.00000 0.00010 0.00009 0.00018 0.98860 D102 3.10296 -0.00000 0.00010 0.00008 0.00019 3.10315 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-3.924229D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.557 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5435 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5523 -DE/DX = 0.0 ! ! R6 R(2,26) 1.0884 -DE/DX = 0.0 ! ! R7 R(2,27) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5492 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5746 -DE/DX = 0.0 ! ! R10 R(3,22) 1.5199 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R12 R(4,19) 1.0943 -DE/DX = 0.0 ! ! R13 R(4,20) 1.4313 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5434 -DE/DX = 0.0 ! ! R15 R(5,17) 1.0918 -DE/DX = 0.0 ! ! R16 R(5,18) 1.0918 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5593 -DE/DX = 0.0 ! ! R18 R(6,16) 1.092 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5385 -DE/DX = 0.0 ! ! R20 R(7,12) 1.5364 -DE/DX = 0.0 ! ! R21 R(8,9) 1.089 -DE/DX = 0.0 ! ! R22 R(8,10) 1.0933 -DE/DX = 0.0 ! ! R23 R(8,11) 1.0937 -DE/DX = 0.0 ! ! R24 R(12,13) 1.0939 -DE/DX = 0.0 ! ! R25 R(12,14) 1.0933 -DE/DX = 0.0 ! ! R26 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R27 R(20,21) 0.9625 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0938 -DE/DX = 0.0 ! ! R29 R(22,24) 1.0925 -DE/DX = 0.0 ! ! R30 R(22,25) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.8141 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.7409 -DE/DX = 0.0 ! ! A3 A(2,1,29) 112.385 -DE/DX = 0.0 ! ! A4 A(6,1,28) 111.5993 -DE/DX = 0.0 ! ! A5 A(6,1,29) 111.4062 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.9858 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.0604 -DE/DX = 0.0 ! ! A8 A(1,2,26) 112.661 -DE/DX = 0.0 ! ! A9 A(1,2,27) 111.7274 -DE/DX = 0.0 ! ! A10 A(3,2,26) 110.9033 -DE/DX = 0.0 ! ! A11 A(3,2,27) 110.3096 -DE/DX = 0.0 ! ! A12 A(26,2,27) 107.2213 -DE/DX = 0.0 ! ! A13 A(2,3,4) 106.5729 -DE/DX = 0.0 ! ! A14 A(2,3,7) 101.8817 -DE/DX = 0.0 ! ! A15 A(2,3,22) 114.1474 -DE/DX = 0.0 ! ! A16 A(4,3,7) 101.0352 -DE/DX = 0.0 ! ! A17 A(4,3,22) 113.5585 -DE/DX = 0.0 ! ! A18 A(7,3,22) 118.0188 -DE/DX = 0.0 ! ! A19 A(3,4,5) 103.6785 -DE/DX = 0.0 ! ! A20 A(3,4,19) 109.3502 -DE/DX = 0.0 ! ! A21 A(3,4,20) 110.255 -DE/DX = 0.0 ! ! A22 A(5,4,19) 110.9009 -DE/DX = 0.0 ! ! A23 A(5,4,20) 114.5009 -DE/DX = 0.0 ! ! A24 A(19,4,20) 108.0467 -DE/DX = 0.0 ! ! A25 A(4,5,6) 103.1904 -DE/DX = 0.0 ! ! A26 A(4,5,17) 111.5753 -DE/DX = 0.0 ! ! A27 A(4,5,18) 110.4466 -DE/DX = 0.0 ! ! A28 A(6,5,17) 112.2658 -DE/DX = 0.0 ! ! A29 A(6,5,18) 111.8819 -DE/DX = 0.0 ! ! A30 A(17,5,18) 107.517 -DE/DX = 0.0 ! ! A31 A(1,6,5) 106.9291 -DE/DX = 0.0 ! ! A32 A(1,6,7) 102.7437 -DE/DX = 0.0 ! ! A33 A(1,6,16) 114.0887 -DE/DX = 0.0 ! ! A34 A(5,6,7) 102.4884 -DE/DX = 0.0 ! ! A35 A(5,6,16) 114.032 -DE/DX = 0.0 ! ! A36 A(7,6,16) 115.2529 -DE/DX = 0.0 ! ! A37 A(3,7,6) 93.1782 -DE/DX = 0.0 ! ! A38 A(3,7,8) 115.1185 -DE/DX = 0.0 ! ! A39 A(3,7,12) 114.0621 -DE/DX = 0.0 ! ! A40 A(6,7,8) 113.9384 -DE/DX = 0.0 ! ! A41 A(6,7,12) 113.9458 -DE/DX = 0.0 ! ! A42 A(8,7,12) 106.5378 -DE/DX = 0.0 ! ! A43 A(7,8,9) 114.2544 -DE/DX = 0.0 ! ! A44 A(7,8,10) 110.6284 -DE/DX = 0.0 ! ! A45 A(7,8,11) 109.8911 -DE/DX = 0.0 ! ! A46 A(9,8,10) 107.4726 -DE/DX = 0.0 ! ! A47 A(9,8,11) 107.2183 -DE/DX = 0.0 ! ! A48 A(10,8,11) 107.0696 -DE/DX = 0.0 ! ! A49 A(7,12,13) 109.9861 -DE/DX = 0.0 ! ! A50 A(7,12,14) 110.5898 -DE/DX = 0.0 ! ! A51 A(7,12,15) 113.8448 -DE/DX = 0.0 ! ! A52 A(13,12,14) 107.1188 -DE/DX = 0.0 ! ! A53 A(13,12,15) 107.5225 -DE/DX = 0.0 ! ! A54 A(14,12,15) 107.5054 -DE/DX = 0.0 ! ! A55 A(4,20,21) 108.5757 -DE/DX = 0.0 ! ! A56 A(3,22,23) 111.6724 -DE/DX = 0.0 ! ! A57 A(3,22,24) 110.4148 -DE/DX = 0.0 ! ! A58 A(3,22,25) 111.4119 -DE/DX = 0.0 ! ! A59 A(23,22,24) 107.5384 -DE/DX = 0.0 ! ! A60 A(23,22,25) 107.9459 -DE/DX = 0.0 ! ! A61 A(24,22,25) 107.6817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.2771 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 118.9313 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) -120.2884 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 118.533 -DE/DX = 0.0 ! ! D5 D(28,1,2,26) -121.2586 -DE/DX = 0.0 ! ! D6 D(28,1,2,27) -0.4783 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -121.1768 -DE/DX = 0.0 ! ! D8 D(29,1,2,26) -0.9684 -DE/DX = 0.0 ! ! D9 D(29,1,2,27) 119.8119 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -70.9028 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 36.5898 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 162.0563 -DE/DX = 0.0 ! ! D13 D(28,1,6,5) 169.189 -DE/DX = 0.0 ! ! D14 D(28,1,6,7) -83.3184 -DE/DX = 0.0 ! ! D15 D(28,1,6,16) 42.1481 -DE/DX = 0.0 ! ! D16 D(29,1,6,5) 49.6718 -DE/DX = 0.0 ! ! D17 D(29,1,6,7) 157.1644 -DE/DX = 0.0 ! ! D18 D(29,1,6,16) -77.3691 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 71.5723 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -33.8954 -DE/DX = 0.0 ! ! D21 D(1,2,3,22) -162.2412 -DE/DX = 0.0 ! ! D22 D(26,2,3,4) -49.8145 -DE/DX = 0.0 ! ! D23 D(26,2,3,7) -155.2822 -DE/DX = 0.0 ! ! D24 D(26,2,3,22) 76.372 -DE/DX = 0.0 ! ! D25 D(27,2,3,4) -168.4532 -DE/DX = 0.0 ! ! D26 D(27,2,3,7) 86.0791 -DE/DX = 0.0 ! ! D27 D(27,2,3,22) -42.2667 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -69.328 -DE/DX = 0.0 ! ! D29 D(2,3,4,19) 172.3375 -DE/DX = 0.0 ! ! D30 D(2,3,4,20) 53.68 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) 36.7472 -DE/DX = 0.0 ! ! D32 D(7,3,4,19) -81.5873 -DE/DX = 0.0 ! ! D33 D(7,3,4,20) 159.7552 -DE/DX = 0.0 ! ! D34 D(22,3,4,5) 164.1318 -DE/DX = 0.0 ! ! D35 D(22,3,4,19) 45.7973 -DE/DX = 0.0 ! ! D36 D(22,3,4,20) -72.8602 -DE/DX = 0.0 ! ! D37 D(2,3,7,6) 53.9738 -DE/DX = 0.0 ! ! D38 D(2,3,7,8) 172.3238 -DE/DX = 0.0 ! ! D39 D(2,3,7,12) -64.059 -DE/DX = 0.0 ! ! D40 D(4,3,7,6) -55.7814 -DE/DX = 0.0 ! ! D41 D(4,3,7,8) 62.5686 -DE/DX = 0.0 ! ! D42 D(4,3,7,12) -173.8142 -DE/DX = 0.0 ! ! D43 D(22,3,7,6) 179.8124 -DE/DX = 0.0 ! ! D44 D(22,3,7,8) -61.8375 -DE/DX = 0.0 ! ! D45 D(22,3,7,12) 61.7796 -DE/DX = 0.0 ! ! D46 D(2,3,22,23) 178.7677 -DE/DX = 0.0 ! ! D47 D(2,3,22,24) -61.6349 -DE/DX = 0.0 ! ! D48 D(2,3,22,25) 57.9728 -DE/DX = 0.0 ! ! D49 D(4,3,22,23) -58.7875 -DE/DX = 0.0 ! ! D50 D(4,3,22,24) 60.8099 -DE/DX = 0.0 ! ! D51 D(4,3,22,25) -179.5824 -DE/DX = 0.0 ! ! D52 D(7,3,22,23) 59.1536 -DE/DX = 0.0 ! ! D53 D(7,3,22,24) 178.751 -DE/DX = 0.0 ! ! D54 D(7,3,22,25) -61.6413 -DE/DX = 0.0 ! ! D55 D(3,4,5,6) -1.6813 -DE/DX = 0.0 ! ! D56 D(3,4,5,17) -122.4231 -DE/DX = 0.0 ! ! D57 D(3,4,5,18) 118.0485 -DE/DX = 0.0 ! ! D58 D(19,4,5,6) 115.5751 -DE/DX = 0.0 ! ! D59 D(19,4,5,17) -5.1668 -DE/DX = 0.0 ! ! D60 D(19,4,5,18) -124.6951 -DE/DX = 0.0 ! ! D61 D(20,4,5,6) -121.8455 -DE/DX = 0.0 ! ! D62 D(20,4,5,17) 117.4126 -DE/DX = 0.0 ! ! D63 D(20,4,5,18) -2.1157 -DE/DX = 0.0 ! ! D64 D(3,4,20,21) 169.8363 -DE/DX = 0.0 ! ! D65 D(5,4,20,21) -73.7287 -DE/DX = 0.0 ! ! D66 D(19,4,20,21) 50.3847 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) 73.1464 -DE/DX = 0.0 ! ! D68 D(4,5,6,7) -34.5266 -DE/DX = 0.0 ! ! D69 D(4,5,6,16) -159.7792 -DE/DX = 0.0 ! ! D70 D(17,5,6,1) -166.5833 -DE/DX = 0.0 ! ! D71 D(17,5,6,7) 85.7437 -DE/DX = 0.0 ! ! D72 D(17,5,6,16) -39.5089 -DE/DX = 0.0 ! ! D73 D(18,5,6,1) -45.5905 -DE/DX = 0.0 ! ! D74 D(18,5,6,7) -153.2635 -DE/DX = 0.0 ! ! D75 D(18,5,6,16) 81.484 -DE/DX = 0.0 ! ! D76 D(1,6,7,3) -55.5354 -DE/DX = 0.0 ! ! D77 D(1,6,7,8) -174.8634 -DE/DX = 0.0 ! ! D78 D(1,6,7,12) 62.5944 -DE/DX = 0.0 ! ! D79 D(5,6,7,3) 55.3111 -DE/DX = 0.0 ! ! D80 D(5,6,7,8) -64.0168 -DE/DX = 0.0 ! ! D81 D(5,6,7,12) 173.441 -DE/DX = 0.0 ! ! D82 D(16,6,7,3) 179.7594 -DE/DX = 0.0 ! ! D83 D(16,6,7,8) 60.4314 -DE/DX = 0.0 ! ! D84 D(16,6,7,12) -62.1107 -DE/DX = 0.0 ! ! D85 D(3,7,8,9) -54.2106 -DE/DX = 0.0 ! ! D86 D(3,7,8,10) 67.2215 -DE/DX = 0.0 ! ! D87 D(3,7,8,11) -174.7608 -DE/DX = 0.0 ! ! D88 D(6,7,8,9) 51.759 -DE/DX = 0.0 ! ! D89 D(6,7,8,10) 173.1911 -DE/DX = 0.0 ! ! D90 D(6,7,8,11) -68.7912 -DE/DX = 0.0 ! ! D91 D(12,7,8,9) 178.2754 -DE/DX = 0.0 ! ! D92 D(12,7,8,10) -60.2924 -DE/DX = 0.0 ! ! D93 D(12,7,8,11) 57.7253 -DE/DX = 0.0 ! ! D94 D(3,7,12,13) 170.3818 -DE/DX = 0.0 ! ! D95 D(3,7,12,14) -71.5046 -DE/DX = 0.0 ! ! D96 D(3,7,12,15) 49.65 -DE/DX = 0.0 ! ! D97 D(6,7,12,13) 65.0304 -DE/DX = 0.0 ! ! D98 D(6,7,12,14) -176.8559 -DE/DX = 0.0 ! ! D99 D(6,7,12,15) -55.7014 -DE/DX = 0.0 ! ! D100 D(8,7,12,13) -61.4816 -DE/DX = 0.0 ! ! D101 D(8,7,12,14) 56.632 -DE/DX = 0.0 ! ! D102 D(8,7,12,15) 177.7866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006717 -0.027642 -0.030348 2 6 0 0.008324 0.011389 1.526128 3 6 0 1.514148 -0.010086 1.902344 4 6 0 2.085272 1.378039 1.518874 5 6 0 2.054690 1.371499 -0.038491 6 6 0 1.511397 -0.033604 -0.374186 7 6 0 2.120398 -0.910915 0.762012 8 6 0 3.656829 -0.986559 0.736809 9 1 0 4.151846 -0.017382 0.698076 10 1 0 4.031169 -1.511297 1.619869 11 1 0 3.987164 -1.554008 -0.137890 12 6 0 1.611276 -2.360441 0.771446 13 1 0 1.935539 -2.876524 -0.136896 14 1 0 2.028936 -2.909125 1.619826 15 1 0 0.527628 -2.445846 0.827780 16 1 0 1.735140 -0.365913 -1.390069 17 1 0 3.047026 1.542984 -0.460260 18 1 0 1.398611 2.161012 -0.410414 19 1 0 3.111664 1.462620 1.888841 20 8 0 1.308977 2.417450 2.123425 21 1 0 1.771075 3.253418 2.005367 22 6 0 1.789145 -0.402780 3.344672 23 1 0 2.861388 -0.425844 3.559633 24 1 0 1.331537 0.315439 4.029056 25 1 0 1.378198 -1.389075 3.574985 26 1 0 -0.478683 0.899826 1.923829 27 1 0 -0.501091 -0.854625 1.952554 28 1 0 -0.496084 -0.917942 -0.411871 29 1 0 -0.498372 0.835737 -0.467299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556967 0.000000 3 C 2.451113 1.552258 0.000000 4 C 2.948970 2.486262 1.549233 0.000000 5 C 2.480294 2.912997 2.442909 1.557679 0.000000 6 C 1.543478 2.423314 2.276653 2.430174 1.543429 7 C 2.423975 2.428040 1.574608 2.411096 2.419616 8 C 3.851152 3.864002 2.627366 2.944952 2.954383 9 H 4.208658 4.225550 2.899615 2.625193 2.620989 10 H 4.595722 4.302399 2.944286 3.484965 3.868739 11 H 4.264425 4.588092 3.558378 3.867682 3.507553 12 C 2.942692 2.960503 2.610083 3.841816 3.844476 13 H 3.442069 3.849656 3.542956 4.567855 4.250833 14 H 3.887852 3.552612 2.957914 4.288723 4.590689 15 H 2.618290 2.606793 2.839161 4.186402 4.201722 16 H 2.225020 3.410052 3.318951 3.409679 2.224292 17 H 3.448938 3.940207 3.216152 2.206615 1.091799 18 H 2.621455 3.209980 3.174250 2.192419 1.091832 19 H 3.942697 3.445047 2.172809 1.094308 2.200024 20 O 3.509002 2.799569 2.446201 1.431255 2.514753 21 H 4.245286 3.721251 3.275222 1.962763 2.792742 22 C 3.835172 2.578752 1.519916 2.567596 3.829410 23 H 4.603877 3.530764 2.175895 2.832146 4.102159 24 H 4.283878 2.847452 2.159217 2.828117 4.264171 25 H 4.090586 2.834726 2.172055 3.519158 4.597350 26 H 2.216894 1.088422 2.190839 2.639420 3.239006 27 H 2.207639 1.091477 2.185625 3.444146 3.930891 28 H 1.091331 2.207697 3.197003 3.957614 3.447812 29 H 1.091542 2.215861 3.221934 3.303663 2.643680 6 7 8 9 10 6 C 0.000000 7 C 1.559328 0.000000 8 C 2.597173 1.538498 0.000000 9 H 2.849909 2.220196 1.088965 0.000000 10 H 3.536818 2.178857 1.093287 1.759559 0.000000 11 H 2.914942 2.169840 1.093717 1.757037 1.758828 12 C 2.595500 1.536366 2.464353 3.456849 2.701249 13 H 2.884163 2.169292 2.701512 3.712665 3.056424 14 H 3.537309 2.176477 2.669460 3.703856 2.441897 15 H 2.869048 2.212974 3.453939 4.364541 3.711547 16 H 1.092020 2.253199 2.932865 3.212832 3.955172 17 H 2.202543 2.893822 2.864161 2.235422 3.824148 18 H 2.197811 3.366348 4.040157 3.681638 4.953612 19 H 3.149735 2.808205 2.760952 2.165711 3.124423 20 O 3.505239 3.686443 4.361466 4.005238 4.806137 21 H 4.066229 4.360003 4.810686 4.251495 5.287640 22 C 3.747445 2.652935 3.260367 3.568664 3.038162 23 H 4.177471 2.934458 2.985878 3.165538 2.511828 24 H 4.420715 3.577684 4.235690 4.377253 4.053290 25 H 4.177440 2.948274 3.661888 4.225077 3.297828 26 H 3.180029 3.373992 4.697864 4.877042 5.122955 27 H 3.184007 2.879716 4.334021 4.891269 4.591653 28 H 2.193959 2.867758 4.309392 4.862741 4.997605 29 H 2.191711 3.379343 4.694287 4.869336 5.511948 11 12 13 14 15 11 H 0.000000 12 C 2.668720 0.000000 13 H 2.440945 1.093880 0.000000 14 H 2.959825 1.093271 1.759505 0.000000 15 H 3.700849 1.088467 1.760198 1.759514 0.000000 16 H 2.837452 2.943745 2.813142 3.951419 3.271553 17 H 3.252559 4.337649 4.568590 5.018420 4.890519 18 H 4.536106 4.678200 5.073448 5.497770 4.849214 19 H 3.738205 4.256234 4.931029 4.511854 4.804081 20 O 5.297047 4.974683 5.790318 5.398551 5.093216 21 H 5.711037 5.750087 6.495577 6.179973 5.951006 22 C 4.276079 3.238142 4.273425 3.051944 3.478547 23 H 4.026388 3.616550 4.530713 3.259220 4.121877 24 H 5.283050 4.224998 5.282859 4.085164 4.303386 25 H 4.540853 2.976190 4.037474 2.560598 3.063882 26 H 5.496888 4.040452 4.933141 4.570413 3.661626 27 H 5.000352 2.850367 3.793553 3.276082 2.203489 28 H 4.536426 2.814607 3.134398 3.803726 2.217930 29 H 5.093076 4.025004 4.451289 4.976682 3.674056 16 17 18 19 20 16 H 0.000000 17 H 2.495892 0.000000 18 H 2.730994 1.761169 0.000000 19 H 3.998700 2.351363 2.951080 0.000000 20 O 4.502595 3.234336 2.548359 2.053390 0.000000 21 H 4.962845 3.260820 2.677326 2.240025 0.962453 22 C 4.735193 4.454859 4.563575 2.710760 3.110579 23 H 5.076572 4.479987 4.959115 2.533867 3.543586 24 H 5.476682 4.960214 4.808277 3.010880 2.837320 25 H 5.081932 5.259768 5.337316 3.739004 4.074488 26 H 4.181510 4.304434 3.250156 3.634357 2.353454 27 H 4.051259 4.915214 4.276278 4.292514 3.743262 28 H 2.497993 4.314178 3.615222 4.896549 4.561887 29 H 2.698897 3.615258 2.314764 4.356229 3.532729 21 22 23 24 25 21 H 0.000000 22 C 3.893821 0.000000 23 H 4.140229 1.093822 0.000000 24 H 3.594472 1.092531 1.763605 0.000000 25 H 4.916380 1.093023 1.768588 1.764575 0.000000 26 H 3.256909 2.976343 3.948333 2.837319 3.378371 27 H 4.694842 2.717965 3.751376 3.006565 2.539616 28 H 5.327597 4.427108 5.223757 4.958151 4.430567 29 H 4.136381 4.614952 5.394048 4.882262 4.981101 26 27 28 29 26 H 0.000000 27 H 1.754829 0.000000 28 H 2.959743 2.365278 0.000000 29 H 2.392068 2.951782 1.754556 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 -0.042034 -1.642685 -1.139195 2 6 0 0.424755 -0.228425 -1.593205 3 6 0 0.195451 0.663550 -0.343683 4 6 0 1.272943 0.257581 0.692811 5 6 0 0.842419 -1.174106 1.130174 6 6 0 -0.455704 -1.411459 0.329728 7 6 0 -1.091218 0.011881 0.288139 8 6 0 -1.488737 0.558666 1.670159 9 1 0 -0.693125 0.519105 2.412643 10 1 0 -1.814670 1.599414 1.593426 11 1 0 -2.331765 -0.013248 2.068200 12 6 0 -2.342667 0.110379 -0.597633 13 1 0 -3.145545 -0.504156 -0.180129 14 1 0 -2.709669 1.139652 -0.631536 15 1 0 -2.181814 -0.213843 -1.624165 16 1 0 -1.094999 -2.195254 0.741402 17 1 0 0.680244 -1.232808 2.208264 18 1 0 1.616742 -1.900094 0.874316 19 1 0 1.241135 0.950467 1.539219 20 8 0 2.576808 0.332413 0.107299 21 1 0 3.232350 0.233703 0.805036 22 6 0 0.168754 2.154033 -0.640149 23 1 0 -0.016457 2.742323 0.263211 24 1 0 1.127068 2.477679 -1.053078 25 1 0 -0.607417 2.402138 -1.368642 26 1 0 1.469591 -0.209319 -1.897531 27 1 0 -0.163843 0.140395 -2.435136 28 1 0 -0.878262 -2.004536 -1.739852 29 1 0 0.752199 -2.387412 -1.216908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4790048 1.1098874 1.0420118 ********************************************************************** 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 -- -19.12266 -10.21612 -10.17872 -10.17373 -10.16731 Alpha occ. eigenvalues -- -10.16014 -10.15682 -10.15669 -10.15453 -10.15225 Alpha occ. eigenvalues -- -10.15175 -1.02309 -0.87537 -0.76131 -0.75423 Alpha occ. eigenvalues -- -0.73869 -0.67840 -0.66523 -0.63057 -0.60563 Alpha occ. eigenvalues -- -0.54734 -0.51802 -0.50259 -0.47893 -0.46918 Alpha occ. eigenvalues -- -0.44580 -0.43842 -0.41347 -0.40651 -0.39882 Alpha occ. eigenvalues -- -0.39065 -0.38600 -0.37837 -0.37219 -0.36024 Alpha occ. eigenvalues -- -0.34619 -0.33309 -0.32589 -0.31617 -0.31517 Alpha occ. eigenvalues -- -0.28989 -0.28699 -0.26996 Alpha virt. eigenvalues -- -0.00611 0.00751 0.01443 0.01748 0.03194 Alpha virt. eigenvalues -- 0.03530 0.04188 0.04470 0.04790 0.06617 Alpha virt. eigenvalues -- 0.06834 0.07224 0.07371 0.07411 0.08106 Alpha virt. eigenvalues -- 0.08667 0.09134 0.10361 0.11060 0.11545 Alpha virt. eigenvalues -- 0.12193 0.12666 0.12758 0.13137 0.13737 Alpha virt. eigenvalues -- 0.13910 0.14744 0.15378 0.15997 0.16642 Alpha virt. eigenvalues -- 0.16742 0.16997 0.17234 0.17806 0.18140 Alpha virt. eigenvalues -- 0.18472 0.19106 0.19592 0.20381 0.20857 Alpha virt. eigenvalues -- 0.21180 0.21558 0.22168 0.22368 0.23068 Alpha virt. eigenvalues -- 0.23862 0.24232 0.24367 0.24807 0.25322 Alpha virt. eigenvalues -- 0.25995 0.26098 0.27013 0.27439 0.27605 Alpha virt. eigenvalues -- 0.28249 0.28410 0.29079 0.29728 0.29958 Alpha virt. eigenvalues -- 0.30438 0.30912 0.31646 0.32041 0.33119 Alpha virt. eigenvalues -- 0.33386 0.33974 0.35618 0.36290 0.37691 Alpha virt. eigenvalues -- 0.39172 0.39738 0.40686 0.42432 0.43802 Alpha virt. eigenvalues -- 0.45367 0.46292 0.47542 0.48206 0.49186 Alpha virt. eigenvalues -- 0.49635 0.50980 0.51679 0.53344 0.53573 Alpha virt. eigenvalues -- 0.55295 0.55648 0.56101 0.56497 0.57597 Alpha virt. eigenvalues -- 0.58310 0.59027 0.59853 0.60830 0.60934 Alpha virt. eigenvalues -- 0.61645 0.62520 0.63292 0.64104 0.64541 Alpha virt. eigenvalues -- 0.65064 0.65553 0.65950 0.66671 0.66990 Alpha virt. eigenvalues -- 0.67968 0.68257 0.68802 0.68962 0.69808 Alpha virt. eigenvalues -- 0.71158 0.71775 0.72327 0.72765 0.74106 Alpha virt. eigenvalues -- 0.75019 0.75667 0.76769 0.77335 0.78544 Alpha virt. eigenvalues -- 0.80085 0.82086 0.84314 0.84956 0.85864 Alpha virt. eigenvalues -- 0.86999 0.89303 0.90153 0.92666 0.95606 Alpha virt. eigenvalues -- 0.97568 0.99516 1.01368 1.02752 1.03579 Alpha virt. eigenvalues -- 1.05668 1.06153 1.07682 1.10869 1.12151 Alpha virt. eigenvalues -- 1.12708 1.13957 1.14521 1.14912 1.17321 Alpha virt. eigenvalues -- 1.17575 1.18725 1.19760 1.20267 1.21686 Alpha virt. eigenvalues -- 1.23481 1.24469 1.24692 1.25765 1.27409 Alpha virt. eigenvalues -- 1.28494 1.29458 1.30328 1.31050 1.31599 Alpha virt. eigenvalues -- 1.33504 1.34460 1.35944 1.36428 1.38251 Alpha virt. eigenvalues -- 1.38879 1.40308 1.41639 1.42739 1.43094 Alpha virt. eigenvalues -- 1.44629 1.44919 1.46073 1.47209 1.49462 Alpha virt. eigenvalues -- 1.50132 1.51083 1.51693 1.52778 1.54690 Alpha virt. eigenvalues -- 1.58567 1.60351 1.62369 1.63867 1.65981 Alpha virt. eigenvalues -- 1.66500 1.69090 1.73241 1.75778 1.78125 Alpha virt. eigenvalues -- 1.80452 1.82048 1.83235 1.85180 1.87448 Alpha virt. eigenvalues -- 1.88610 1.88840 1.89759 1.90358 1.92756 Alpha virt. eigenvalues -- 1.93686 1.96104 1.96884 1.99042 1.99462 Alpha virt. eigenvalues -- 2.02849 2.05713 2.06736 2.08138 2.10899 Alpha virt. eigenvalues -- 2.12556 2.16709 2.19231 2.22314 2.23421 Alpha virt. eigenvalues -- 2.25742 2.26552 2.27743 2.28963 2.29577 Alpha virt. eigenvalues -- 2.30905 2.32184 2.33588 2.35690 2.36549 Alpha virt. eigenvalues -- 2.38734 2.39132 2.40617 2.41000 2.41404 Alpha virt. eigenvalues -- 2.42622 2.43124 2.44320 2.45121 2.46184 Alpha virt. eigenvalues -- 2.46957 2.50151 2.51242 2.52025 2.53242 Alpha virt. eigenvalues -- 2.57827 2.59515 2.67880 2.68580 2.72865 Alpha virt. eigenvalues -- 2.73900 2.75165 2.76354 2.80159 2.82619 Alpha virt. eigenvalues -- 2.83107 2.86039 2.86638 2.87794 2.89608 Alpha virt. eigenvalues -- 2.90733 2.92171 2.94760 2.96408 2.96742 Alpha virt. eigenvalues -- 2.98299 2.99845 3.02843 3.04807 3.08165 Alpha virt. eigenvalues -- 3.11085 3.13864 3.16319 3.18618 3.20745 Alpha virt. eigenvalues -- 3.23913 3.26119 3.28159 3.29733 3.31121 Alpha virt. eigenvalues -- 3.31747 3.36382 3.38926 3.40205 3.42530 Alpha virt. eigenvalues -- 3.45180 3.49206 3.51512 3.52624 3.53515 Alpha virt. eigenvalues -- 3.55491 3.56206 3.58401 3.60325 3.60626 Alpha virt. eigenvalues -- 3.61528 3.64034 3.64448 3.66641 3.66960 Alpha virt. eigenvalues -- 3.68235 3.68850 3.69726 3.70785 3.72872 Alpha virt. eigenvalues -- 3.73320 3.74542 3.75613 3.76405 3.77132 Alpha virt. eigenvalues -- 3.77931 3.78870 3.80998 3.83028 3.85219 Alpha virt. eigenvalues -- 3.87820 3.91424 3.93112 3.96439 3.98741 Alpha virt. eigenvalues -- 3.99960 4.01251 4.03598 4.07129 4.11167 Alpha virt. eigenvalues -- 4.12963 4.16650 4.16966 4.21588 4.23796 Alpha virt. eigenvalues -- 4.25178 4.26518 4.28673 4.31052 4.33670 Alpha virt. eigenvalues -- 4.36639 4.36945 4.37364 4.40480 4.43449 Alpha virt. eigenvalues -- 4.46765 4.49850 4.52131 4.59353 4.60226 Alpha virt. eigenvalues -- 4.64471 4.65419 4.76417 5.16362 5.50177 Alpha virt. eigenvalues -- 5.85305 6.94872 7.01588 7.10675 7.20236 Alpha virt. eigenvalues -- 7.38974 23.84381 23.89328 23.96811 24.00136 Alpha virt. eigenvalues -- 24.05084 24.07143 24.10413 24.14033 24.23477 Alpha virt. eigenvalues -- 24.29399 50.04189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.255736 -1.029646 0.836071 -0.032388 -0.091318 -0.414853 2 C -1.029646 7.746892 -1.769631 0.128240 0.238094 0.629634 3 C 0.836071 -1.769631 9.282943 -0.465001 -0.014725 -0.192511 4 C -0.032388 0.128240 -0.465001 5.895974 -0.416013 0.292837 5 C -0.091318 0.238094 -0.014725 -0.416013 6.218007 -0.477097 6 C -0.414853 0.629634 -0.192511 0.292837 -0.477097 7.655156 7 C 0.000330 0.612187 -1.440477 0.140643 0.403987 -1.426162 8 C -0.245187 0.172268 -0.087409 0.027194 -0.060071 0.377821 9 H -0.004805 -0.003255 -0.022244 -0.010519 0.013979 -0.037221 10 H -0.001197 0.005275 -0.029153 0.005333 -0.000063 0.032132 11 H -0.001022 0.004670 0.034219 0.000781 0.002360 -0.015367 12 C 0.154576 -0.325307 0.208762 -0.128105 -0.062438 -0.340340 13 H 0.000283 0.001952 0.037295 0.000444 0.001310 -0.015918 14 H 0.001197 0.003076 -0.029389 0.004377 -0.001544 0.031366 15 H 0.004395 0.000164 -0.024888 -0.002189 -0.004888 -0.045489 16 H -0.030380 -0.007264 0.032153 -0.004092 -0.029905 0.401873 17 H 0.030030 -0.019233 -0.017904 0.010162 0.359506 -0.006746 18 H -0.010653 -0.001809 0.025568 -0.113252 0.524556 -0.125630 19 H 0.001635 -0.012910 0.018866 0.394673 -0.030145 -0.038216 20 O -0.048248 0.008773 -0.114339 0.281127 -0.084890 0.113908 21 H -0.007140 0.027033 -0.064284 0.081189 -0.034606 0.000881 22 C 0.125598 -0.657698 -0.771470 -0.077542 -0.048817 -0.242609 23 H 0.001550 0.014217 -0.048006 -0.032576 0.002755 -0.000047 24 H -0.004981 -0.000883 -0.066785 -0.016168 -0.002750 0.005828 25 H 0.007782 -0.046247 -0.020015 0.024884 -0.001159 -0.002204 26 H -0.094456 0.586703 -0.155662 -0.022723 0.004201 0.049698 27 H -0.015060 0.345301 0.011894 0.043444 -0.012337 0.011785 28 H 0.347964 0.056863 -0.072702 -0.018642 0.036853 -0.044329 29 H 0.519115 -0.111611 0.024968 0.028511 -0.018864 -0.108961 7 8 9 10 11 12 1 C 0.000330 -0.245187 -0.004805 -0.001197 -0.001022 0.154576 2 C 0.612187 0.172268 -0.003255 0.005275 0.004670 -0.325307 3 C -1.440477 -0.087409 -0.022244 -0.029153 0.034219 0.208762 4 C 0.140643 0.027194 -0.010519 0.005333 0.000781 -0.128105 5 C 0.403987 -0.060071 0.013979 -0.000063 0.002360 -0.062438 6 C -1.426162 0.377821 -0.037221 0.032132 -0.015367 -0.340340 7 C 7.687930 -0.277616 0.018153 0.005452 -0.033497 0.202262 8 C -0.277616 5.936298 0.380372 0.401007 0.409663 -0.488508 9 H 0.018153 0.380372 0.568479 -0.032715 -0.029975 0.039481 10 H 0.005452 0.401007 -0.032715 0.557152 -0.030491 -0.025591 11 H -0.033497 0.409663 -0.029975 -0.030491 0.564012 -0.030431 12 C 0.202262 -0.488508 0.039481 -0.025591 -0.030431 5.920139 13 H -0.020704 -0.022241 0.000186 0.000022 0.002688 0.387386 14 H 0.015449 -0.022951 0.000272 0.001828 -0.000190 0.389832 15 H 0.026183 0.041431 -0.000578 0.000143 0.000215 0.387779 16 H -0.011087 -0.015390 -0.000124 -0.000434 0.002100 -0.003852 17 H -0.019604 0.001476 -0.002204 0.000413 0.000457 0.000015 18 H 0.059192 -0.005693 -0.000088 -0.000006 -0.000072 0.006394 19 H 0.038366 -0.019713 -0.005901 -0.000207 0.000397 0.016107 20 O -0.091190 0.013922 0.000862 0.000097 0.000058 -0.011030 21 H 0.009343 0.003364 0.000071 0.000003 -0.000010 -0.000373 22 C -0.049964 -0.107413 0.007773 -0.018597 -0.004832 0.163523 23 H -0.039670 0.007794 -0.000547 -0.000054 -0.000055 -0.005197 24 H 0.016542 0.000986 -0.000023 -0.000024 0.000030 -0.001309 25 H -0.023665 -0.006126 0.000094 0.000256 -0.000068 0.008159 26 H 0.018467 0.004240 0.000011 -0.000009 0.000025 -0.007152 27 H -0.019336 0.008250 0.000024 0.000047 -0.000006 -0.018584 28 H 0.031559 0.006271 0.000035 -0.000009 0.000077 -0.006437 29 H 0.027974 0.004218 0.000001 0.000024 -0.000018 -0.006494 13 14 15 16 17 18 1 C 0.000283 0.001197 0.004395 -0.030380 0.030030 -0.010653 2 C 0.001952 0.003076 0.000164 -0.007264 -0.019233 -0.001809 3 C 0.037295 -0.029389 -0.024888 0.032153 -0.017904 0.025568 4 C 0.000444 0.004377 -0.002189 -0.004092 0.010162 -0.113252 5 C 0.001310 -0.001544 -0.004888 -0.029905 0.359506 0.524556 6 C -0.015918 0.031366 -0.045489 0.401873 -0.006746 -0.125630 7 C -0.020704 0.015449 0.026183 -0.011087 -0.019604 0.059192 8 C -0.022241 -0.022951 0.041431 -0.015390 0.001476 -0.005693 9 H 0.000186 0.000272 -0.000578 -0.000124 -0.002204 -0.000088 10 H 0.000022 0.001828 0.000143 -0.000434 0.000413 -0.000006 11 H 0.002688 -0.000190 0.000215 0.002100 0.000457 -0.000072 12 C 0.387386 0.389832 0.387779 -0.003852 0.000015 0.006394 13 H 0.564852 -0.030503 -0.030338 0.002558 0.000037 -0.000014 14 H -0.030503 0.560235 -0.032351 -0.000437 0.000002 0.000022 15 H -0.030338 -0.032351 0.555666 -0.000028 0.000031 0.000003 16 H 0.002558 -0.000437 -0.000028 0.605002 -0.007700 0.000332 17 H 0.000037 0.000002 0.000031 -0.007700 0.621933 -0.043953 18 H -0.000014 0.000022 0.000003 0.000332 -0.043953 0.577355 19 H -0.000002 0.000031 0.000023 -0.000428 -0.018857 0.005689 20 O 0.000038 -0.000001 -0.000012 -0.000605 0.004647 -0.007482 21 H -0.000002 0.000002 0.000002 -0.000009 0.000976 0.002348 22 C -0.003849 -0.017910 0.005461 0.010527 -0.000707 -0.001327 23 H -0.000068 0.000152 0.000035 0.000003 0.000021 -0.000024 24 H 0.000030 -0.000036 -0.000075 0.000034 -0.000001 -0.000012 25 H -0.000005 -0.000758 -0.000468 -0.000004 0.000029 0.000020 26 H 0.000020 0.000011 0.000115 -0.000115 -0.000015 0.000058 27 H 0.000196 -0.000012 -0.003952 -0.000355 0.000172 -0.000018 28 H 0.000346 0.000405 -0.003332 -0.006893 -0.000690 0.000738 29 H -0.000080 -0.000005 0.000098 -0.000390 0.000578 0.003503 19 20 21 22 23 24 1 C 0.001635 -0.048248 -0.007140 0.125598 0.001550 -0.004981 2 C -0.012910 0.008773 0.027033 -0.657698 0.014217 -0.000883 3 C 0.018866 -0.114339 -0.064284 -0.771470 -0.048006 -0.066785 4 C 0.394673 0.281127 0.081189 -0.077542 -0.032576 -0.016168 5 C -0.030145 -0.084890 -0.034606 -0.048817 0.002755 -0.002750 6 C -0.038216 0.113908 0.000881 -0.242609 -0.000047 0.005828 7 C 0.038366 -0.091190 0.009343 -0.049964 -0.039670 0.016542 8 C -0.019713 0.013922 0.003364 -0.107413 0.007794 0.000986 9 H -0.005901 0.000862 0.000071 0.007773 -0.000547 -0.000023 10 H -0.000207 0.000097 0.000003 -0.018597 -0.000054 -0.000024 11 H 0.000397 0.000058 -0.000010 -0.004832 -0.000055 0.000030 12 C 0.016107 -0.011030 -0.000373 0.163523 -0.005197 -0.001309 13 H -0.000002 0.000038 -0.000002 -0.003849 -0.000068 0.000030 14 H 0.000031 -0.000001 0.000002 -0.017910 0.000152 -0.000036 15 H 0.000023 -0.000012 0.000002 0.005461 0.000035 -0.000075 16 H -0.000428 -0.000605 -0.000009 0.010527 0.000003 0.000034 17 H -0.018857 0.004647 0.000976 -0.000707 0.000021 -0.000001 18 H 0.005689 -0.007482 0.002348 -0.001327 -0.000024 -0.000012 19 H 0.648817 -0.059807 -0.008025 -0.001695 0.001709 -0.000103 20 O -0.059807 8.163965 0.231155 0.080199 0.003902 0.007337 21 H -0.008025 0.231155 0.503176 -0.014333 0.000019 -0.000441 22 C -0.001695 0.080199 -0.014333 6.814510 0.463057 0.438268 23 H 0.001709 0.003902 0.000019 0.463057 0.574793 -0.029022 24 H -0.000103 0.007337 -0.000441 0.438268 -0.029022 0.537224 25 H -0.000230 -0.000579 0.000062 0.428158 -0.032522 -0.028648 26 H 0.000448 -0.000268 0.000248 -0.011573 -0.000312 0.002545 27 H -0.000504 -0.001213 0.000023 -0.011027 -0.000119 -0.000406 28 H 0.000249 0.000821 0.000012 0.001188 0.000009 0.000015 29 H -0.000042 0.000510 0.000293 -0.002841 0.000010 -0.000031 25 26 27 28 29 1 C 0.007782 -0.094456 -0.015060 0.347964 0.519115 2 C -0.046247 0.586703 0.345301 0.056863 -0.111611 3 C -0.020015 -0.155662 0.011894 -0.072702 0.024968 4 C 0.024884 -0.022723 0.043444 -0.018642 0.028511 5 C -0.001159 0.004201 -0.012337 0.036853 -0.018864 6 C -0.002204 0.049698 0.011785 -0.044329 -0.108961 7 C -0.023665 0.018467 -0.019336 0.031559 0.027974 8 C -0.006126 0.004240 0.008250 0.006271 0.004218 9 H 0.000094 0.000011 0.000024 0.000035 0.000001 10 H 0.000256 -0.000009 0.000047 -0.000009 0.000024 11 H -0.000068 0.000025 -0.000006 0.000077 -0.000018 12 C 0.008159 -0.007152 -0.018584 -0.006437 -0.006494 13 H -0.000005 0.000020 0.000196 0.000346 -0.000080 14 H -0.000758 0.000011 -0.000012 0.000405 -0.000005 15 H -0.000468 0.000115 -0.003952 -0.003332 0.000098 16 H -0.000004 -0.000115 -0.000355 -0.006893 -0.000390 17 H 0.000029 -0.000015 0.000172 -0.000690 0.000578 18 H 0.000020 0.000058 -0.000018 0.000738 0.003503 19 H -0.000230 0.000448 -0.000504 0.000249 -0.000042 20 O -0.000579 -0.000268 -0.001213 0.000821 0.000510 21 H 0.000062 0.000248 0.000023 0.000012 0.000293 22 C 0.428158 -0.011573 -0.011027 0.001188 -0.002841 23 H -0.032522 -0.000312 -0.000119 0.000009 0.000010 24 H -0.028648 0.002545 -0.000406 0.000015 -0.000031 25 H 0.565446 0.000517 0.002724 0.000016 -0.000037 26 H 0.000517 0.545461 -0.042862 0.005957 -0.011575 27 H 0.002724 -0.042862 0.621942 -0.020506 0.006066 28 H 0.000016 0.005957 -0.020506 0.630696 -0.046109 29 H -0.000037 -0.011575 0.006066 -0.046109 0.597710 Mulliken charges: 1 1 C -0.254927 2 C -0.595846 3 C 0.893858 4 C -0.020605 5 C -0.413976 6 C -0.069221 7 C 0.138951 8 C -0.438258 9 H 0.120406 10 H 0.129363 11 H 0.124281 12 C -0.423267 13 H 0.124080 14 H 0.127830 15 H 0.126841 16 H 0.064908 17 H 0.107128 18 H 0.104254 19 H 0.069774 20 O -0.491657 21 H 0.269020 22 C -0.494059 23 H 0.118192 24 H 0.142861 25 H 0.124587 26 H 0.127997 27 H 0.094429 28 H 0.099575 29 H 0.093480 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061872 2 C -0.373420 3 C 0.893858 4 C 0.049169 5 C -0.202594 6 C -0.004313 7 C 0.138951 8 C -0.064207 12 C -0.044516 20 O -0.222637 22 C -0.108420 Electronic spatial extent (au): = 1549.2004 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2670 Y= -0.2618 Z= 1.3989 Tot= 1.4480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1710 YY= -71.9636 ZZ= -69.8737 XY= -0.7292 XZ= 4.4774 YZ= 0.2872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4984 YY= -1.2942 ZZ= 0.7957 XY= -0.7292 XZ= 4.4774 YZ= 0.2872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.3361 YYY= 0.1648 ZZZ= 2.1088 XYY= 2.2105 XXY= -3.0716 XXZ= 14.4806 XZZ= 8.0826 YZZ= 1.1597 YYZ= 1.0833 XYZ= 1.9204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.0918 YYYY= -670.3358 ZZZZ= -577.6810 XXXY= 3.8565 XXXZ= 45.4828 YYYX= -1.0778 YYYZ= 1.9564 ZZZX= 14.0728 ZZZY= -0.9604 XXYY= -260.1677 XXZZ= -235.1958 YYZZ= -208.3608 XXYZ= 1.2731 YYXZ= -0.3124 ZZXY= 5.9368 N-N= 7.150531011662D+02 E-N=-2.516097603283D+03 KE= 4.650934040390D+02 B after Tr= -0.004828 -0.001227 0.000439 Rot= 0.999997 0.002427 -0.000270 0.000094 Ang= 0.28 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 H,4,B18,5,A17,6,D16,0 O,4,B19,5,A18,6,D17,0 H,20,B20,4,A19,5,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=1.55696663 B2=1.55225828 B3=1.54923277 B4=1.55767916 B5=1.54347781 B6=1.57460775 B7=1.53849796 B8=1.0889652 B9=1.09328701 B10=1.09371731 B11=1.53636553 B12=1.0938804 B13=1.09327129 B14=1.08846737 B15=1.09202018 B16=1.09179918 B17=1.09183216 B18=1.09430789 B19=1.43125455 B20=0.96245259 B21=1.51991555 B22=1.09382218 B23=1.09253094 B24=1.09302318 B25=1.08842168 B26=1.09147707 B27=1.09133068 B28=1.0915418 A1=104.06042265 A2=106.57287487 A3=103.67847561 A4=102.81411001 A5=101.03520352 A6=115.11848066 A7=114.25440597 A8=110.62835548 A9=109.89114334 A10=114.06212665 A11=109.98612701 A12=110.5898095 A13=113.84477243 A14=114.08872328 A15=112.26580808 A16=111.88185584 A17=110.90093929 A18=114.50090563 A19=108.57567247 A20=113.55853832 A21=111.67235967 A22=110.41478292 A23=111.41185538 A24=112.66101421 A25=111.72743532 A26=111.74094062 A27=112.385022 D1=71.572315 D2=-69.32804707 D3=-1.27707778 D4=36.74720333 D5=62.5685921 D6=-54.21062825 D7=67.22150214 D8=-174.76076206 D9=-173.8142344 D10=170.38180616 D11=-71.504564 D12=49.64998762 D13=162.05628019 D14=-166.58333096 D15=-45.59045858 D16=115.5750783 D17=-121.84553646 D18=-73.72871304 D19=164.13179879 D20=-58.78747713 D21=60.80991022 D22=-179.5824051 D23=118.93130778 D24=-120.28839491 D25=118.53304911 D26=-121.1768048 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H18O1\ESSELMAN\21-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C10H18O borneol\\0,1\C,0.00 67166193,-0.0276421971,-0.0303483545\C,0.0083238965,0.0113889469,1.526 1281398\C,1.5141480428,-0.0100856092,1.9023438333\C,2.0852716406,1.378 0393314,1.5188739493\C,2.0546902844,1.3714994825,-0.0384912574\C,1.511 39721,-0.0336040959,-0.3741862796\C,2.1203984157,-0.9109150966,0.76201 21838\C,3.6568289651,-0.9865585389,0.7368087483\H,4.151846106,-0.01738 20776,0.6980760177\H,4.0311686216,-1.5112970925,1.6198691942\H,3.98716 38891,-1.5540080489,-0.1378897373\C,1.6112763395,-2.3604407939,0.77144 62197\H,1.9355394968,-2.8765237921,-0.1368962649\H,2.0289356121,-2.909 1251865,1.6198260208\H,0.5276280091,-2.4458459237,0.8277797797\H,1.735 1400587,-0.365912741,-1.3900692367\H,3.0470258859,1.5429838354,-0.4602 59705\H,1.3986106574,2.1610122854,-0.4104139879\H,3.1116636692,1.46261 97572,1.8888405909\O,1.3089766457,2.4174497244,2.1234247764\H,1.771075 2849,3.2534175222,2.0053668563\C,1.7891445573,-0.4027799727,3.34467227 28\H,2.8613883216,-0.4258443325,3.5596334325\H,1.3315366745,0.31543886 1,4.0290556326\H,1.3781977361,-1.3890751687,3.5749854784\H,-0.47868286 43,0.8998257512,1.9238292942\H,-0.5010909254,-0.8546248634,1.952553766 \H,-0.4960844569,-0.9179421892,-0.4118711612\H,-0.4983717713,0.8357369 755,-0.4672987134\\Version=ES64L-G16RevC.01\State=1-A\HF=-467.2610062\ RMSD=4.327e-09\RMSF=5.499e-06\Dipole=0.4848167,0.0804713,-0.2881449\Qu adrupole=-0.6577723,2.32125,-1.6634777,2.5675674,0.7470661,-0.826371\P G=C01 [X(C10H18O1)]\\@ The archive entry for this job was punched. TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 3 hours 24 minutes 55.3 seconds. Elapsed time: 0 days 0 hours 12 minutes 55.9 seconds. File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Wed May 21 13:07:56 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-1704971/262137/Gau-2132.chk" --------------- C10H18O borneol --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0067166193,-0.0276421971,-0.0303483545 C,0,0.0083238965,0.0113889469,1.5261281398 C,0,1.5141480428,-0.0100856092,1.9023438333 C,0,2.0852716406,1.3780393314,1.5188739493 C,0,2.0546902844,1.3714994825,-0.0384912574 C,0,1.51139721,-0.0336040959,-0.3741862796 C,0,2.1203984157,-0.9109150966,0.7620121838 C,0,3.6568289651,-0.9865585389,0.7368087483 H,0,4.151846106,-0.0173820776,0.6980760177 H,0,4.0311686216,-1.5112970925,1.6198691942 H,0,3.9871638891,-1.5540080489,-0.1378897373 C,0,1.6112763395,-2.3604407939,0.7714462197 H,0,1.9355394968,-2.8765237921,-0.1368962649 H,0,2.0289356121,-2.9091251865,1.6198260208 H,0,0.5276280091,-2.4458459237,0.8277797797 H,0,1.7351400587,-0.365912741,-1.3900692367 H,0,3.0470258859,1.5429838354,-0.460259705 H,0,1.3986106574,2.1610122854,-0.4104139879 H,0,3.1116636692,1.4626197572,1.8888405909 O,0,1.3089766457,2.4174497244,2.1234247764 H,0,1.7710752849,3.2534175222,2.0053668563 C,0,1.7891445573,-0.4027799727,3.3446722728 H,0,2.8613883216,-0.4258443325,3.5596334325 H,0,1.3315366745,0.315438861,4.0290556326 H,0,1.3781977361,-1.3890751687,3.5749854784 H,0,-0.4786828643,0.8998257512,1.9238292942 H,0,-0.5010909254,-0.8546248634,1.952553766 H,0,-0.4960844569,-0.9179421892,-0.4118711612 H,0,-0.4983717713,0.8357369755,-0.4672987134 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.557 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5435 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0913 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5523 calculate D2E/DX2 analytically ! ! R6 R(2,26) 1.0884 calculate D2E/DX2 analytically ! ! R7 R(2,27) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5492 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.5746 calculate D2E/DX2 analytically ! ! R10 R(3,22) 1.5199 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.0943 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.4313 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5434 calculate D2E/DX2 analytically ! ! R15 R(5,17) 1.0918 calculate D2E/DX2 analytically ! ! R16 R(5,18) 1.0918 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5593 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.092 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.5385 calculate D2E/DX2 analytically ! ! R20 R(7,12) 1.5364 calculate D2E/DX2 analytically ! ! R21 R(8,9) 1.089 calculate D2E/DX2 analytically ! ! R22 R(8,10) 1.0933 calculate D2E/DX2 analytically ! ! R23 R(8,11) 1.0937 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.0939 calculate D2E/DX2 analytically ! ! R25 R(12,14) 1.0933 calculate D2E/DX2 analytically ! ! R26 R(12,15) 1.0885 calculate D2E/DX2 analytically ! ! R27 R(20,21) 0.9625 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0938 calculate D2E/DX2 analytically ! ! R29 R(22,24) 1.0925 calculate D2E/DX2 analytically ! ! R30 R(22,25) 1.093 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.8141 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 111.7409 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 112.385 calculate D2E/DX2 analytically ! ! A4 A(6,1,28) 111.5993 calculate D2E/DX2 analytically ! ! A5 A(6,1,29) 111.4062 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 106.9858 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.0604 calculate D2E/DX2 analytically ! ! A8 A(1,2,26) 112.661 calculate D2E/DX2 analytically ! ! A9 A(1,2,27) 111.7274 calculate D2E/DX2 analytically ! ! A10 A(3,2,26) 110.9033 calculate D2E/DX2 analytically ! ! A11 A(3,2,27) 110.3096 calculate D2E/DX2 analytically ! ! A12 A(26,2,27) 107.2213 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 106.5729 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 101.8817 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 114.1474 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 101.0352 calculate D2E/DX2 analytically ! ! A17 A(4,3,22) 113.5585 calculate D2E/DX2 analytically ! ! A18 A(7,3,22) 118.0188 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 103.6785 calculate D2E/DX2 analytically ! ! A20 A(3,4,19) 109.3502 calculate D2E/DX2 analytically ! ! A21 A(3,4,20) 110.255 calculate D2E/DX2 analytically ! ! A22 A(5,4,19) 110.9009 calculate D2E/DX2 analytically ! ! A23 A(5,4,20) 114.5009 calculate D2E/DX2 analytically ! ! A24 A(19,4,20) 108.0467 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 103.1904 calculate D2E/DX2 analytically ! ! A26 A(4,5,17) 111.5753 calculate D2E/DX2 analytically ! ! A27 A(4,5,18) 110.4466 calculate D2E/DX2 analytically ! ! A28 A(6,5,17) 112.2658 calculate D2E/DX2 analytically ! ! A29 A(6,5,18) 111.8819 calculate D2E/DX2 analytically ! ! A30 A(17,5,18) 107.517 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 106.9291 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 102.7437 calculate D2E/DX2 analytically ! ! A33 A(1,6,16) 114.0887 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 102.4884 calculate D2E/DX2 analytically ! ! A35 A(5,6,16) 114.032 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 115.2529 calculate D2E/DX2 analytically ! ! A37 A(3,7,6) 93.1782 calculate D2E/DX2 analytically ! ! A38 A(3,7,8) 115.1185 calculate D2E/DX2 analytically ! ! A39 A(3,7,12) 114.0621 calculate D2E/DX2 analytically ! ! A40 A(6,7,8) 113.9384 calculate D2E/DX2 analytically ! ! A41 A(6,7,12) 113.9458 calculate D2E/DX2 analytically ! ! A42 A(8,7,12) 106.5378 calculate D2E/DX2 analytically ! ! A43 A(7,8,9) 114.2544 calculate D2E/DX2 analytically ! ! A44 A(7,8,10) 110.6284 calculate D2E/DX2 analytically ! ! A45 A(7,8,11) 109.8911 calculate D2E/DX2 analytically ! ! A46 A(9,8,10) 107.4726 calculate D2E/DX2 analytically ! ! A47 A(9,8,11) 107.2183 calculate D2E/DX2 analytically ! ! A48 A(10,8,11) 107.0696 calculate D2E/DX2 analytically ! ! A49 A(7,12,13) 109.9861 calculate D2E/DX2 analytically ! ! A50 A(7,12,14) 110.5898 calculate D2E/DX2 analytically ! ! A51 A(7,12,15) 113.8448 calculate D2E/DX2 analytically ! ! A52 A(13,12,14) 107.1188 calculate D2E/DX2 analytically ! ! A53 A(13,12,15) 107.5225 calculate D2E/DX2 analytically ! ! A54 A(14,12,15) 107.5054 calculate D2E/DX2 analytically ! ! A55 A(4,20,21) 108.5757 calculate D2E/DX2 analytically ! ! A56 A(3,22,23) 111.6724 calculate D2E/DX2 analytically ! ! A57 A(3,22,24) 110.4148 calculate D2E/DX2 analytically ! ! A58 A(3,22,25) 111.4119 calculate D2E/DX2 analytically ! ! A59 A(23,22,24) 107.5384 calculate D2E/DX2 analytically ! ! A60 A(23,22,25) 107.9459 calculate D2E/DX2 analytically ! ! A61 A(24,22,25) 107.6817 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2771 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,26) 118.9313 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,27) -120.2884 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) 118.533 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,26) -121.2586 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,27) -0.4783 calculate D2E/DX2 analytically ! ! D7 D(29,1,2,3) -121.1768 calculate D2E/DX2 analytically ! ! D8 D(29,1,2,26) -0.9684 calculate D2E/DX2 analytically ! ! D9 D(29,1,2,27) 119.8119 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -70.9028 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 36.5898 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) 162.0563 calculate D2E/DX2 analytically ! ! D13 D(28,1,6,5) 169.189 calculate D2E/DX2 analytically ! ! D14 D(28,1,6,7) -83.3184 calculate D2E/DX2 analytically ! ! D15 D(28,1,6,16) 42.1481 calculate D2E/DX2 analytically ! ! D16 D(29,1,6,5) 49.6718 calculate D2E/DX2 analytically ! ! D17 D(29,1,6,7) 157.1644 calculate D2E/DX2 analytically ! ! D18 D(29,1,6,16) -77.3691 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 71.5723 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) -33.8954 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,22) -162.2412 calculate D2E/DX2 analytically ! ! D22 D(26,2,3,4) -49.8145 calculate D2E/DX2 analytically ! ! D23 D(26,2,3,7) -155.2822 calculate D2E/DX2 analytically ! ! D24 D(26,2,3,22) 76.372 calculate D2E/DX2 analytically ! ! D25 D(27,2,3,4) -168.4532 calculate D2E/DX2 analytically ! ! D26 D(27,2,3,7) 86.0791 calculate D2E/DX2 analytically ! ! D27 D(27,2,3,22) -42.2667 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -69.328 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,19) 172.3375 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,20) 53.68 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,5) 36.7472 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,19) -81.5873 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,20) 159.7552 calculate D2E/DX2 analytically ! ! D34 D(22,3,4,5) 164.1318 calculate D2E/DX2 analytically ! ! D35 D(22,3,4,19) 45.7973 calculate D2E/DX2 analytically ! ! D36 D(22,3,4,20) -72.8602 calculate D2E/DX2 analytically ! ! D37 D(2,3,7,6) 53.9738 calculate D2E/DX2 analytically ! ! D38 D(2,3,7,8) 172.3238 calculate D2E/DX2 analytically ! ! D39 D(2,3,7,12) -64.059 calculate D2E/DX2 analytically ! ! D40 D(4,3,7,6) -55.7814 calculate D2E/DX2 analytically ! ! D41 D(4,3,7,8) 62.5686 calculate D2E/DX2 analytically ! ! D42 D(4,3,7,12) -173.8142 calculate D2E/DX2 analytically ! ! D43 D(22,3,7,6) 179.8124 calculate D2E/DX2 analytically ! ! D44 D(22,3,7,8) -61.8375 calculate D2E/DX2 analytically ! ! D45 D(22,3,7,12) 61.7796 calculate D2E/DX2 analytically ! ! D46 D(2,3,22,23) 178.7677 calculate D2E/DX2 analytically ! ! D47 D(2,3,22,24) -61.6349 calculate D2E/DX2 analytically ! ! D48 D(2,3,22,25) 57.9728 calculate D2E/DX2 analytically ! ! D49 D(4,3,22,23) -58.7875 calculate D2E/DX2 analytically ! ! D50 D(4,3,22,24) 60.8099 calculate D2E/DX2 analytically ! ! D51 D(4,3,22,25) -179.5824 calculate D2E/DX2 analytically ! ! D52 D(7,3,22,23) 59.1536 calculate D2E/DX2 analytically ! ! D53 D(7,3,22,24) 178.751 calculate D2E/DX2 analytically ! ! D54 D(7,3,22,25) -61.6413 calculate D2E/DX2 analytically ! ! D55 D(3,4,5,6) -1.6813 calculate D2E/DX2 analytically ! ! D56 D(3,4,5,17) -122.4231 calculate D2E/DX2 analytically ! ! D57 D(3,4,5,18) 118.0485 calculate D2E/DX2 analytically ! ! D58 D(19,4,5,6) 115.5751 calculate D2E/DX2 analytically ! ! D59 D(19,4,5,17) -5.1668 calculate D2E/DX2 analytically ! ! D60 D(19,4,5,18) -124.6951 calculate D2E/DX2 analytically ! ! D61 D(20,4,5,6) -121.8455 calculate D2E/DX2 analytically ! ! D62 D(20,4,5,17) 117.4126 calculate D2E/DX2 analytically ! ! D63 D(20,4,5,18) -2.1157 calculate D2E/DX2 analytically ! ! D64 D(3,4,20,21) 169.8363 calculate D2E/DX2 analytically ! ! D65 D(5,4,20,21) -73.7287 calculate D2E/DX2 analytically ! ! D66 D(19,4,20,21) 50.3847 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,1) 73.1464 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,7) -34.5266 calculate D2E/DX2 analytically ! ! D69 D(4,5,6,16) -159.7792 calculate D2E/DX2 analytically ! ! D70 D(17,5,6,1) -166.5833 calculate D2E/DX2 analytically ! ! D71 D(17,5,6,7) 85.7437 calculate D2E/DX2 analytically ! ! D72 D(17,5,6,16) -39.5089 calculate D2E/DX2 analytically ! ! D73 D(18,5,6,1) -45.5905 calculate D2E/DX2 analytically ! ! D74 D(18,5,6,7) -153.2635 calculate D2E/DX2 analytically ! ! D75 D(18,5,6,16) 81.484 calculate D2E/DX2 analytically ! ! D76 D(1,6,7,3) -55.5354 calculate D2E/DX2 analytically ! ! D77 D(1,6,7,8) -174.8634 calculate D2E/DX2 analytically ! ! D78 D(1,6,7,12) 62.5944 calculate D2E/DX2 analytically ! ! D79 D(5,6,7,3) 55.3111 calculate D2E/DX2 analytically ! ! D80 D(5,6,7,8) -64.0168 calculate D2E/DX2 analytically ! ! D81 D(5,6,7,12) 173.441 calculate D2E/DX2 analytically ! ! D82 D(16,6,7,3) 179.7594 calculate D2E/DX2 analytically ! ! D83 D(16,6,7,8) 60.4314 calculate D2E/DX2 analytically ! ! D84 D(16,6,7,12) -62.1107 calculate D2E/DX2 analytically ! ! D85 D(3,7,8,9) -54.2106 calculate D2E/DX2 analytically ! ! D86 D(3,7,8,10) 67.2215 calculate D2E/DX2 analytically ! ! D87 D(3,7,8,11) -174.7608 calculate D2E/DX2 analytically ! ! D88 D(6,7,8,9) 51.759 calculate D2E/DX2 analytically ! ! D89 D(6,7,8,10) 173.1911 calculate D2E/DX2 analytically ! ! D90 D(6,7,8,11) -68.7912 calculate D2E/DX2 analytically ! ! D91 D(12,7,8,9) 178.2754 calculate D2E/DX2 analytically ! ! D92 D(12,7,8,10) -60.2924 calculate D2E/DX2 analytically ! ! D93 D(12,7,8,11) 57.7253 calculate D2E/DX2 analytically ! ! D94 D(3,7,12,13) 170.3818 calculate D2E/DX2 analytically ! ! D95 D(3,7,12,14) -71.5046 calculate D2E/DX2 analytically ! ! D96 D(3,7,12,15) 49.65 calculate D2E/DX2 analytically ! ! D97 D(6,7,12,13) 65.0304 calculate D2E/DX2 analytically ! ! D98 D(6,7,12,14) -176.8559 calculate D2E/DX2 analytically ! ! D99 D(6,7,12,15) -55.7014 calculate D2E/DX2 analytically ! ! D100 D(8,7,12,13) -61.4816 calculate D2E/DX2 analytically ! ! D101 D(8,7,12,14) 56.632 calculate D2E/DX2 analytically ! ! D102 D(8,7,12,15) 177.7866 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 0.006717 -0.027642 -0.030348 2 6 0 0.008324 0.011389 1.526128 3 6 0 1.514148 -0.010086 1.902344 4 6 0 2.085272 1.378039 1.518874 5 6 0 2.054690 1.371499 -0.038491 6 6 0 1.511397 -0.033604 -0.374186 7 6 0 2.120398 -0.910915 0.762012 8 6 0 3.656829 -0.986559 0.736809 9 1 0 4.151846 -0.017382 0.698076 10 1 0 4.031169 -1.511297 1.619869 11 1 0 3.987164 -1.554008 -0.137890 12 6 0 1.611276 -2.360441 0.771446 13 1 0 1.935539 -2.876524 -0.136896 14 1 0 2.028936 -2.909125 1.619826 15 1 0 0.527628 -2.445846 0.827780 16 1 0 1.735140 -0.365913 -1.390069 17 1 0 3.047026 1.542984 -0.460260 18 1 0 1.398611 2.161012 -0.410414 19 1 0 3.111664 1.462620 1.888841 20 8 0 1.308977 2.417450 2.123425 21 1 0 1.771075 3.253418 2.005367 22 6 0 1.789145 -0.402780 3.344672 23 1 0 2.861388 -0.425844 3.559633 24 1 0 1.331537 0.315439 4.029056 25 1 0 1.378198 -1.389075 3.574985 26 1 0 -0.478683 0.899826 1.923829 27 1 0 -0.501091 -0.854625 1.952554 28 1 0 -0.496084 -0.917942 -0.411871 29 1 0 -0.498372 0.835737 -0.467299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556967 0.000000 3 C 2.451113 1.552258 0.000000 4 C 2.948970 2.486262 1.549233 0.000000 5 C 2.480294 2.912997 2.442909 1.557679 0.000000 6 C 1.543478 2.423314 2.276653 2.430174 1.543429 7 C 2.423975 2.428040 1.574608 2.411096 2.419616 8 C 3.851152 3.864002 2.627366 2.944952 2.954383 9 H 4.208658 4.225550 2.899615 2.625193 2.620989 10 H 4.595722 4.302399 2.944286 3.484965 3.868739 11 H 4.264425 4.588092 3.558378 3.867682 3.507553 12 C 2.942692 2.960503 2.610083 3.841816 3.844476 13 H 3.442069 3.849656 3.542956 4.567855 4.250833 14 H 3.887852 3.552612 2.957914 4.288723 4.590689 15 H 2.618290 2.606793 2.839161 4.186402 4.201722 16 H 2.225020 3.410052 3.318951 3.409679 2.224292 17 H 3.448938 3.940207 3.216152 2.206615 1.091799 18 H 2.621455 3.209980 3.174250 2.192419 1.091832 19 H 3.942697 3.445047 2.172809 1.094308 2.200024 20 O 3.509002 2.799569 2.446201 1.431255 2.514753 21 H 4.245286 3.721251 3.275222 1.962763 2.792742 22 C 3.835172 2.578752 1.519916 2.567596 3.829410 23 H 4.603877 3.530764 2.175895 2.832146 4.102159 24 H 4.283878 2.847452 2.159217 2.828117 4.264171 25 H 4.090586 2.834726 2.172055 3.519158 4.597350 26 H 2.216894 1.088422 2.190839 2.639420 3.239006 27 H 2.207639 1.091477 2.185625 3.444146 3.930891 28 H 1.091331 2.207697 3.197003 3.957614 3.447812 29 H 1.091542 2.215861 3.221934 3.303663 2.643680 6 7 8 9 10 6 C 0.000000 7 C 1.559328 0.000000 8 C 2.597173 1.538498 0.000000 9 H 2.849909 2.220196 1.088965 0.000000 10 H 3.536818 2.178857 1.093287 1.759559 0.000000 11 H 2.914942 2.169840 1.093717 1.757037 1.758828 12 C 2.595500 1.536366 2.464353 3.456849 2.701249 13 H 2.884163 2.169292 2.701512 3.712665 3.056424 14 H 3.537309 2.176477 2.669460 3.703856 2.441897 15 H 2.869048 2.212974 3.453939 4.364541 3.711547 16 H 1.092020 2.253199 2.932865 3.212832 3.955172 17 H 2.202543 2.893822 2.864161 2.235422 3.824148 18 H 2.197811 3.366348 4.040157 3.681638 4.953612 19 H 3.149735 2.808205 2.760952 2.165711 3.124423 20 O 3.505239 3.686443 4.361466 4.005238 4.806137 21 H 4.066229 4.360003 4.810686 4.251495 5.287640 22 C 3.747445 2.652935 3.260367 3.568664 3.038162 23 H 4.177471 2.934458 2.985878 3.165538 2.511828 24 H 4.420715 3.577684 4.235690 4.377253 4.053290 25 H 4.177440 2.948274 3.661888 4.225077 3.297828 26 H 3.180029 3.373992 4.697864 4.877042 5.122955 27 H 3.184007 2.879716 4.334021 4.891269 4.591653 28 H 2.193959 2.867758 4.309392 4.862741 4.997605 29 H 2.191711 3.379343 4.694287 4.869336 5.511948 11 12 13 14 15 11 H 0.000000 12 C 2.668720 0.000000 13 H 2.440945 1.093880 0.000000 14 H 2.959825 1.093271 1.759505 0.000000 15 H 3.700849 1.088467 1.760198 1.759514 0.000000 16 H 2.837452 2.943745 2.813142 3.951419 3.271553 17 H 3.252559 4.337649 4.568590 5.018420 4.890519 18 H 4.536106 4.678200 5.073448 5.497770 4.849214 19 H 3.738205 4.256234 4.931029 4.511854 4.804081 20 O 5.297047 4.974683 5.790318 5.398551 5.093216 21 H 5.711037 5.750087 6.495577 6.179973 5.951006 22 C 4.276079 3.238142 4.273425 3.051944 3.478547 23 H 4.026388 3.616550 4.530713 3.259220 4.121877 24 H 5.283050 4.224998 5.282859 4.085164 4.303386 25 H 4.540853 2.976190 4.037474 2.560598 3.063882 26 H 5.496888 4.040452 4.933141 4.570413 3.661626 27 H 5.000352 2.850367 3.793553 3.276082 2.203489 28 H 4.536426 2.814607 3.134398 3.803726 2.217930 29 H 5.093076 4.025004 4.451289 4.976682 3.674056 16 17 18 19 20 16 H 0.000000 17 H 2.495892 0.000000 18 H 2.730994 1.761169 0.000000 19 H 3.998700 2.351363 2.951080 0.000000 20 O 4.502595 3.234336 2.548359 2.053390 0.000000 21 H 4.962845 3.260820 2.677326 2.240025 0.962453 22 C 4.735193 4.454859 4.563575 2.710760 3.110579 23 H 5.076572 4.479987 4.959115 2.533867 3.543586 24 H 5.476682 4.960214 4.808277 3.010880 2.837320 25 H 5.081932 5.259768 5.337316 3.739004 4.074488 26 H 4.181510 4.304434 3.250156 3.634357 2.353454 27 H 4.051259 4.915214 4.276278 4.292514 3.743262 28 H 2.497993 4.314178 3.615222 4.896549 4.561887 29 H 2.698897 3.615258 2.314764 4.356229 3.532729 21 22 23 24 25 21 H 0.000000 22 C 3.893821 0.000000 23 H 4.140229 1.093822 0.000000 24 H 3.594472 1.092531 1.763605 0.000000 25 H 4.916380 1.093023 1.768588 1.764575 0.000000 26 H 3.256909 2.976343 3.948333 2.837319 3.378371 27 H 4.694842 2.717965 3.751376 3.006565 2.539616 28 H 5.327597 4.427108 5.223757 4.958151 4.430567 29 H 4.136381 4.614952 5.394048 4.882262 4.981101 26 27 28 29 26 H 0.000000 27 H 1.754829 0.000000 28 H 2.959743 2.365278 0.000000 29 H 2.392068 2.951782 1.754556 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 -0.042034 -1.642685 -1.139195 2 6 0 0.424755 -0.228425 -1.593205 3 6 0 0.195451 0.663550 -0.343683 4 6 0 1.272943 0.257581 0.692811 5 6 0 0.842419 -1.174106 1.130174 6 6 0 -0.455704 -1.411459 0.329728 7 6 0 -1.091218 0.011881 0.288139 8 6 0 -1.488737 0.558666 1.670159 9 1 0 -0.693125 0.519105 2.412643 10 1 0 -1.814670 1.599414 1.593426 11 1 0 -2.331765 -0.013248 2.068200 12 6 0 -2.342667 0.110379 -0.597633 13 1 0 -3.145545 -0.504156 -0.180129 14 1 0 -2.709669 1.139652 -0.631536 15 1 0 -2.181814 -0.213843 -1.624165 16 1 0 -1.094999 -2.195254 0.741402 17 1 0 0.680244 -1.232808 2.208264 18 1 0 1.616742 -1.900094 0.874316 19 1 0 1.241135 0.950467 1.539219 20 8 0 2.576808 0.332413 0.107299 21 1 0 3.232350 0.233703 0.805036 22 6 0 0.168754 2.154033 -0.640149 23 1 0 -0.016457 2.742323 0.263211 24 1 0 1.127068 2.477679 -1.053078 25 1 0 -0.607417 2.402138 -1.368642 26 1 0 1.469591 -0.209319 -1.897531 27 1 0 -0.163843 0.140395 -2.435136 28 1 0 -0.878262 -2.004536 -1.739852 29 1 0 0.752199 -2.387412 -1.216908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4790048 1.1098874 1.0420118 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 715.0531011662 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= 3.25D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262137/Gau-2132.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) = -467.261006160 A.U. after 1 cycles NFock= 1 Conv=0.25D-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 0.14614942D+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=3418911206. 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= 7.86D+01 1.25D+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= 7.52D+00 3.22D-01. 87 vectors produced by pass 2 Test12= 1.73D-14 1.11D-09 XBig12= 1.01D-01 2.95D-02. 87 vectors produced by pass 3 Test12= 1.73D-14 1.11D-09 XBig12= 3.08D-04 1.39D-03. 87 vectors produced by pass 4 Test12= 1.73D-14 1.11D-09 XBig12= 4.92D-07 4.99D-05. 59 vectors produced by pass 5 Test12= 1.73D-14 1.11D-09 XBig12= 6.40D-10 1.67D-06. 9 vectors produced by pass 6 Test12= 1.73D-14 1.11D-09 XBig12= 6.15D-13 5.75D-08. 2 vectors produced by pass 7 Test12= 1.73D-14 1.11D-09 XBig12= 5.39D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 505 with 90 vectors. Isotropic polarizability for W= 0.000000 116.07 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 -- -19.12266 -10.21612 -10.17872 -10.17373 -10.16731 Alpha occ. eigenvalues -- -10.16014 -10.15682 -10.15669 -10.15453 -10.15225 Alpha occ. eigenvalues -- -10.15175 -1.02309 -0.87537 -0.76131 -0.75423 Alpha occ. eigenvalues -- -0.73869 -0.67840 -0.66523 -0.63057 -0.60563 Alpha occ. eigenvalues -- -0.54734 -0.51802 -0.50259 -0.47893 -0.46918 Alpha occ. eigenvalues -- -0.44580 -0.43842 -0.41347 -0.40651 -0.39882 Alpha occ. eigenvalues -- -0.39065 -0.38600 -0.37837 -0.37219 -0.36024 Alpha occ. eigenvalues -- -0.34619 -0.33309 -0.32589 -0.31617 -0.31517 Alpha occ. eigenvalues -- -0.28989 -0.28699 -0.26996 Alpha virt. eigenvalues -- -0.00611 0.00751 0.01443 0.01748 0.03194 Alpha virt. eigenvalues -- 0.03530 0.04188 0.04470 0.04790 0.06617 Alpha virt. eigenvalues -- 0.06834 0.07224 0.07371 0.07411 0.08106 Alpha virt. eigenvalues -- 0.08667 0.09134 0.10361 0.11060 0.11545 Alpha virt. eigenvalues -- 0.12193 0.12666 0.12758 0.13137 0.13737 Alpha virt. eigenvalues -- 0.13910 0.14744 0.15378 0.15997 0.16642 Alpha virt. eigenvalues -- 0.16742 0.16997 0.17234 0.17806 0.18140 Alpha virt. eigenvalues -- 0.18472 0.19106 0.19592 0.20381 0.20857 Alpha virt. eigenvalues -- 0.21180 0.21558 0.22168 0.22368 0.23068 Alpha virt. eigenvalues -- 0.23862 0.24232 0.24367 0.24807 0.25322 Alpha virt. eigenvalues -- 0.25995 0.26098 0.27013 0.27439 0.27605 Alpha virt. eigenvalues -- 0.28249 0.28410 0.29079 0.29728 0.29958 Alpha virt. eigenvalues -- 0.30438 0.30912 0.31646 0.32041 0.33119 Alpha virt. eigenvalues -- 0.33386 0.33974 0.35618 0.36290 0.37691 Alpha virt. eigenvalues -- 0.39172 0.39738 0.40686 0.42432 0.43802 Alpha virt. eigenvalues -- 0.45367 0.46292 0.47542 0.48206 0.49186 Alpha virt. eigenvalues -- 0.49635 0.50980 0.51679 0.53344 0.53573 Alpha virt. eigenvalues -- 0.55295 0.55648 0.56101 0.56497 0.57597 Alpha virt. eigenvalues -- 0.58310 0.59027 0.59853 0.60830 0.60934 Alpha virt. eigenvalues -- 0.61645 0.62520 0.63292 0.64104 0.64541 Alpha virt. eigenvalues -- 0.65064 0.65553 0.65950 0.66671 0.66990 Alpha virt. eigenvalues -- 0.67968 0.68257 0.68802 0.68962 0.69808 Alpha virt. eigenvalues -- 0.71158 0.71775 0.72327 0.72765 0.74106 Alpha virt. eigenvalues -- 0.75019 0.75667 0.76769 0.77335 0.78544 Alpha virt. eigenvalues -- 0.80085 0.82086 0.84314 0.84956 0.85864 Alpha virt. eigenvalues -- 0.86999 0.89303 0.90153 0.92666 0.95606 Alpha virt. eigenvalues -- 0.97568 0.99516 1.01368 1.02752 1.03579 Alpha virt. eigenvalues -- 1.05668 1.06153 1.07682 1.10869 1.12151 Alpha virt. eigenvalues -- 1.12708 1.13957 1.14521 1.14912 1.17321 Alpha virt. eigenvalues -- 1.17575 1.18725 1.19760 1.20267 1.21686 Alpha virt. eigenvalues -- 1.23481 1.24469 1.24692 1.25765 1.27409 Alpha virt. eigenvalues -- 1.28494 1.29458 1.30328 1.31050 1.31599 Alpha virt. eigenvalues -- 1.33504 1.34460 1.35944 1.36428 1.38251 Alpha virt. eigenvalues -- 1.38879 1.40308 1.41639 1.42739 1.43094 Alpha virt. eigenvalues -- 1.44629 1.44919 1.46073 1.47209 1.49462 Alpha virt. eigenvalues -- 1.50132 1.51083 1.51693 1.52778 1.54690 Alpha virt. eigenvalues -- 1.58567 1.60351 1.62369 1.63867 1.65981 Alpha virt. eigenvalues -- 1.66500 1.69090 1.73241 1.75778 1.78125 Alpha virt. eigenvalues -- 1.80452 1.82048 1.83235 1.85180 1.87448 Alpha virt. eigenvalues -- 1.88610 1.88840 1.89759 1.90358 1.92756 Alpha virt. eigenvalues -- 1.93686 1.96104 1.96884 1.99042 1.99462 Alpha virt. eigenvalues -- 2.02849 2.05713 2.06736 2.08138 2.10899 Alpha virt. eigenvalues -- 2.12556 2.16709 2.19231 2.22314 2.23421 Alpha virt. eigenvalues -- 2.25742 2.26552 2.27743 2.28963 2.29577 Alpha virt. eigenvalues -- 2.30905 2.32184 2.33588 2.35690 2.36549 Alpha virt. eigenvalues -- 2.38734 2.39132 2.40617 2.41000 2.41404 Alpha virt. eigenvalues -- 2.42622 2.43124 2.44320 2.45121 2.46184 Alpha virt. eigenvalues -- 2.46957 2.50151 2.51242 2.52025 2.53242 Alpha virt. eigenvalues -- 2.57827 2.59515 2.67880 2.68580 2.72865 Alpha virt. eigenvalues -- 2.73900 2.75165 2.76354 2.80159 2.82619 Alpha virt. eigenvalues -- 2.83107 2.86039 2.86638 2.87794 2.89608 Alpha virt. eigenvalues -- 2.90733 2.92171 2.94760 2.96408 2.96742 Alpha virt. eigenvalues -- 2.98299 2.99845 3.02843 3.04807 3.08165 Alpha virt. eigenvalues -- 3.11085 3.13864 3.16319 3.18618 3.20745 Alpha virt. eigenvalues -- 3.23913 3.26119 3.28159 3.29733 3.31121 Alpha virt. eigenvalues -- 3.31747 3.36382 3.38926 3.40205 3.42530 Alpha virt. eigenvalues -- 3.45180 3.49206 3.51512 3.52624 3.53515 Alpha virt. eigenvalues -- 3.55491 3.56206 3.58401 3.60325 3.60626 Alpha virt. eigenvalues -- 3.61528 3.64034 3.64448 3.66641 3.66960 Alpha virt. eigenvalues -- 3.68235 3.68850 3.69726 3.70785 3.72872 Alpha virt. eigenvalues -- 3.73320 3.74542 3.75613 3.76405 3.77132 Alpha virt. eigenvalues -- 3.77931 3.78870 3.80998 3.83028 3.85219 Alpha virt. eigenvalues -- 3.87820 3.91424 3.93112 3.96439 3.98741 Alpha virt. eigenvalues -- 3.99960 4.01251 4.03598 4.07129 4.11167 Alpha virt. eigenvalues -- 4.12963 4.16650 4.16966 4.21588 4.23796 Alpha virt. eigenvalues -- 4.25178 4.26518 4.28673 4.31052 4.33670 Alpha virt. eigenvalues -- 4.36639 4.36945 4.37364 4.40480 4.43449 Alpha virt. eigenvalues -- 4.46765 4.49850 4.52131 4.59353 4.60226 Alpha virt. eigenvalues -- 4.64471 4.65419 4.76417 5.16362 5.50177 Alpha virt. eigenvalues -- 5.85305 6.94872 7.01588 7.10675 7.20236 Alpha virt. eigenvalues -- 7.38974 23.84381 23.89328 23.96811 24.00136 Alpha virt. eigenvalues -- 24.05084 24.07143 24.10413 24.14033 24.23477 Alpha virt. eigenvalues -- 24.29399 50.04189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.255736 -1.029646 0.836071 -0.032388 -0.091318 -0.414853 2 C -1.029646 7.746892 -1.769631 0.128240 0.238094 0.629634 3 C 0.836071 -1.769631 9.282943 -0.465001 -0.014725 -0.192511 4 C -0.032388 0.128240 -0.465001 5.895974 -0.416013 0.292837 5 C -0.091318 0.238094 -0.014725 -0.416013 6.218006 -0.477097 6 C -0.414853 0.629634 -0.192511 0.292837 -0.477097 7.655156 7 C 0.000330 0.612187 -1.440477 0.140644 0.403987 -1.426163 8 C -0.245187 0.172268 -0.087409 0.027194 -0.060071 0.377821 9 H -0.004805 -0.003255 -0.022244 -0.010519 0.013979 -0.037221 10 H -0.001197 0.005275 -0.029153 0.005333 -0.000063 0.032132 11 H -0.001022 0.004670 0.034219 0.000781 0.002360 -0.015367 12 C 0.154576 -0.325307 0.208762 -0.128105 -0.062438 -0.340340 13 H 0.000283 0.001952 0.037295 0.000444 0.001310 -0.015918 14 H 0.001197 0.003076 -0.029389 0.004377 -0.001544 0.031366 15 H 0.004395 0.000164 -0.024888 -0.002189 -0.004888 -0.045489 16 H -0.030380 -0.007264 0.032153 -0.004092 -0.029905 0.401873 17 H 0.030029 -0.019233 -0.017904 0.010162 0.359506 -0.006746 18 H -0.010653 -0.001809 0.025568 -0.113252 0.524556 -0.125630 19 H 0.001635 -0.012910 0.018866 0.394673 -0.030145 -0.038216 20 O -0.048248 0.008773 -0.114339 0.281127 -0.084890 0.113908 21 H -0.007140 0.027033 -0.064284 0.081189 -0.034606 0.000881 22 C 0.125598 -0.657698 -0.771471 -0.077542 -0.048817 -0.242609 23 H 0.001550 0.014217 -0.048006 -0.032576 0.002755 -0.000047 24 H -0.004981 -0.000883 -0.066785 -0.016168 -0.002750 0.005828 25 H 0.007782 -0.046247 -0.020015 0.024884 -0.001159 -0.002204 26 H -0.094456 0.586703 -0.155662 -0.022723 0.004201 0.049698 27 H -0.015060 0.345301 0.011894 0.043444 -0.012337 0.011785 28 H 0.347964 0.056863 -0.072702 -0.018642 0.036853 -0.044329 29 H 0.519115 -0.111611 0.024968 0.028511 -0.018864 -0.108961 7 8 9 10 11 12 1 C 0.000330 -0.245187 -0.004805 -0.001197 -0.001022 0.154576 2 C 0.612187 0.172268 -0.003255 0.005275 0.004670 -0.325307 3 C -1.440477 -0.087409 -0.022244 -0.029153 0.034219 0.208762 4 C 0.140644 0.027194 -0.010519 0.005333 0.000781 -0.128105 5 C 0.403987 -0.060071 0.013979 -0.000063 0.002360 -0.062438 6 C -1.426163 0.377821 -0.037221 0.032132 -0.015367 -0.340340 7 C 7.687930 -0.277616 0.018153 0.005452 -0.033497 0.202262 8 C -0.277616 5.936298 0.380372 0.401007 0.409663 -0.488508 9 H 0.018153 0.380372 0.568479 -0.032715 -0.029975 0.039481 10 H 0.005452 0.401007 -0.032715 0.557152 -0.030491 -0.025591 11 H -0.033497 0.409663 -0.029975 -0.030491 0.564012 -0.030431 12 C 0.202262 -0.488508 0.039481 -0.025591 -0.030431 5.920139 13 H -0.020704 -0.022241 0.000186 0.000022 0.002688 0.387386 14 H 0.015449 -0.022951 0.000272 0.001828 -0.000190 0.389832 15 H 0.026183 0.041431 -0.000578 0.000143 0.000215 0.387779 16 H -0.011087 -0.015390 -0.000124 -0.000434 0.002100 -0.003852 17 H -0.019604 0.001476 -0.002204 0.000413 0.000457 0.000015 18 H 0.059192 -0.005693 -0.000088 -0.000006 -0.000072 0.006394 19 H 0.038366 -0.019713 -0.005901 -0.000207 0.000397 0.016107 20 O -0.091190 0.013922 0.000862 0.000097 0.000058 -0.011030 21 H 0.009343 0.003364 0.000071 0.000003 -0.000010 -0.000373 22 C -0.049964 -0.107413 0.007773 -0.018597 -0.004832 0.163523 23 H -0.039670 0.007794 -0.000547 -0.000054 -0.000055 -0.005197 24 H 0.016542 0.000986 -0.000023 -0.000024 0.000030 -0.001309 25 H -0.023665 -0.006126 0.000094 0.000256 -0.000068 0.008159 26 H 0.018467 0.004240 0.000011 -0.000009 0.000025 -0.007152 27 H -0.019336 0.008250 0.000024 0.000047 -0.000006 -0.018584 28 H 0.031559 0.006271 0.000035 -0.000009 0.000077 -0.006437 29 H 0.027974 0.004218 0.000001 0.000024 -0.000018 -0.006494 13 14 15 16 17 18 1 C 0.000283 0.001197 0.004395 -0.030380 0.030029 -0.010653 2 C 0.001952 0.003076 0.000164 -0.007264 -0.019233 -0.001809 3 C 0.037295 -0.029389 -0.024888 0.032153 -0.017904 0.025568 4 C 0.000444 0.004377 -0.002189 -0.004092 0.010162 -0.113252 5 C 0.001310 -0.001544 -0.004888 -0.029905 0.359506 0.524556 6 C -0.015918 0.031366 -0.045489 0.401873 -0.006746 -0.125630 7 C -0.020704 0.015449 0.026183 -0.011087 -0.019604 0.059192 8 C -0.022241 -0.022951 0.041431 -0.015390 0.001476 -0.005693 9 H 0.000186 0.000272 -0.000578 -0.000124 -0.002204 -0.000088 10 H 0.000022 0.001828 0.000143 -0.000434 0.000413 -0.000006 11 H 0.002688 -0.000190 0.000215 0.002100 0.000457 -0.000072 12 C 0.387386 0.389832 0.387779 -0.003852 0.000015 0.006394 13 H 0.564852 -0.030503 -0.030338 0.002558 0.000037 -0.000014 14 H -0.030503 0.560235 -0.032351 -0.000437 0.000002 0.000022 15 H -0.030338 -0.032351 0.555666 -0.000028 0.000031 0.000003 16 H 0.002558 -0.000437 -0.000028 0.605002 -0.007700 0.000332 17 H 0.000037 0.000002 0.000031 -0.007700 0.621933 -0.043953 18 H -0.000014 0.000022 0.000003 0.000332 -0.043953 0.577355 19 H -0.000002 0.000031 0.000023 -0.000428 -0.018857 0.005689 20 O 0.000038 -0.000001 -0.000012 -0.000605 0.004647 -0.007482 21 H -0.000002 0.000002 0.000002 -0.000009 0.000976 0.002348 22 C -0.003849 -0.017910 0.005461 0.010527 -0.000707 -0.001327 23 H -0.000068 0.000152 0.000035 0.000003 0.000021 -0.000024 24 H 0.000030 -0.000036 -0.000075 0.000034 -0.000001 -0.000012 25 H -0.000005 -0.000758 -0.000468 -0.000004 0.000029 0.000020 26 H 0.000020 0.000011 0.000115 -0.000115 -0.000015 0.000058 27 H 0.000196 -0.000012 -0.003952 -0.000355 0.000172 -0.000018 28 H 0.000346 0.000405 -0.003332 -0.006893 -0.000690 0.000738 29 H -0.000080 -0.000005 0.000098 -0.000390 0.000578 0.003503 19 20 21 22 23 24 1 C 0.001635 -0.048248 -0.007140 0.125598 0.001550 -0.004981 2 C -0.012910 0.008773 0.027033 -0.657698 0.014217 -0.000883 3 C 0.018866 -0.114339 -0.064284 -0.771471 -0.048006 -0.066785 4 C 0.394673 0.281127 0.081189 -0.077542 -0.032576 -0.016168 5 C -0.030145 -0.084890 -0.034606 -0.048817 0.002755 -0.002750 6 C -0.038216 0.113908 0.000881 -0.242609 -0.000047 0.005828 7 C 0.038366 -0.091190 0.009343 -0.049964 -0.039670 0.016542 8 C -0.019713 0.013922 0.003364 -0.107413 0.007794 0.000986 9 H -0.005901 0.000862 0.000071 0.007773 -0.000547 -0.000023 10 H -0.000207 0.000097 0.000003 -0.018597 -0.000054 -0.000024 11 H 0.000397 0.000058 -0.000010 -0.004832 -0.000055 0.000030 12 C 0.016107 -0.011030 -0.000373 0.163523 -0.005197 -0.001309 13 H -0.000002 0.000038 -0.000002 -0.003849 -0.000068 0.000030 14 H 0.000031 -0.000001 0.000002 -0.017910 0.000152 -0.000036 15 H 0.000023 -0.000012 0.000002 0.005461 0.000035 -0.000075 16 H -0.000428 -0.000605 -0.000009 0.010527 0.000003 0.000034 17 H -0.018857 0.004647 0.000976 -0.000707 0.000021 -0.000001 18 H 0.005689 -0.007482 0.002348 -0.001327 -0.000024 -0.000012 19 H 0.648817 -0.059807 -0.008025 -0.001695 0.001709 -0.000103 20 O -0.059807 8.163965 0.231155 0.080199 0.003902 0.007337 21 H -0.008025 0.231155 0.503176 -0.014333 0.000019 -0.000441 22 C -0.001695 0.080199 -0.014333 6.814511 0.463057 0.438268 23 H 0.001709 0.003902 0.000019 0.463057 0.574793 -0.029022 24 H -0.000103 0.007337 -0.000441 0.438268 -0.029022 0.537224 25 H -0.000230 -0.000579 0.000062 0.428158 -0.032522 -0.028648 26 H 0.000448 -0.000268 0.000248 -0.011573 -0.000312 0.002545 27 H -0.000504 -0.001213 0.000023 -0.011027 -0.000119 -0.000406 28 H 0.000249 0.000821 0.000012 0.001188 0.000009 0.000015 29 H -0.000042 0.000510 0.000293 -0.002841 0.000010 -0.000031 25 26 27 28 29 1 C 0.007782 -0.094456 -0.015060 0.347964 0.519115 2 C -0.046247 0.586703 0.345301 0.056863 -0.111611 3 C -0.020015 -0.155662 0.011894 -0.072702 0.024968 4 C 0.024884 -0.022723 0.043444 -0.018642 0.028511 5 C -0.001159 0.004201 -0.012337 0.036853 -0.018864 6 C -0.002204 0.049698 0.011785 -0.044329 -0.108961 7 C -0.023665 0.018467 -0.019336 0.031559 0.027974 8 C -0.006126 0.004240 0.008250 0.006271 0.004218 9 H 0.000094 0.000011 0.000024 0.000035 0.000001 10 H 0.000256 -0.000009 0.000047 -0.000009 0.000024 11 H -0.000068 0.000025 -0.000006 0.000077 -0.000018 12 C 0.008159 -0.007152 -0.018584 -0.006437 -0.006494 13 H -0.000005 0.000020 0.000196 0.000346 -0.000080 14 H -0.000758 0.000011 -0.000012 0.000405 -0.000005 15 H -0.000468 0.000115 -0.003952 -0.003332 0.000098 16 H -0.000004 -0.000115 -0.000355 -0.006893 -0.000390 17 H 0.000029 -0.000015 0.000172 -0.000690 0.000578 18 H 0.000020 0.000058 -0.000018 0.000738 0.003503 19 H -0.000230 0.000448 -0.000504 0.000249 -0.000042 20 O -0.000579 -0.000268 -0.001213 0.000821 0.000510 21 H 0.000062 0.000248 0.000023 0.000012 0.000293 22 C 0.428158 -0.011573 -0.011027 0.001188 -0.002841 23 H -0.032522 -0.000312 -0.000119 0.000009 0.000010 24 H -0.028648 0.002545 -0.000406 0.000015 -0.000031 25 H 0.565446 0.000517 0.002724 0.000016 -0.000037 26 H 0.000517 0.545461 -0.042862 0.005957 -0.011575 27 H 0.002724 -0.042862 0.621942 -0.020506 0.006066 28 H 0.000016 0.005957 -0.020506 0.630696 -0.046109 29 H -0.000037 -0.011575 0.006066 -0.046109 0.597710 Mulliken charges: 1 1 C -0.254927 2 C -0.595846 3 C 0.893858 4 C -0.020605 5 C -0.413976 6 C -0.069221 7 C 0.138952 8 C -0.438258 9 H 0.120406 10 H 0.129363 11 H 0.124281 12 C -0.423267 13 H 0.124080 14 H 0.127830 15 H 0.126841 16 H 0.064908 17 H 0.107128 18 H 0.104254 19 H 0.069774 20 O -0.491657 21 H 0.269020 22 C -0.494059 23 H 0.118192 24 H 0.142861 25 H 0.124587 26 H 0.127997 27 H 0.094429 28 H 0.099575 29 H 0.093480 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061872 2 C -0.373419 3 C 0.893858 4 C 0.049169 5 C -0.202594 6 C -0.004313 7 C 0.138952 8 C -0.064207 12 C -0.044516 20 O -0.222637 22 C -0.108420 APT charges: 1 1 C 0.068281 2 C 0.036774 3 C 0.039970 4 C 0.458855 5 C -0.000065 6 C 0.077054 7 C 0.076267 8 C 0.032855 9 H -0.012804 10 H -0.022198 11 H -0.026358 12 C 0.032539 13 H -0.025539 14 H -0.022219 15 H -0.006280 16 H -0.059505 17 H -0.040176 18 H -0.029383 19 H -0.075245 20 O -0.612726 21 H 0.235829 22 C 0.045219 23 H -0.025031 24 H -0.006609 25 H -0.020961 26 H -0.001257 27 H -0.034387 28 H -0.041075 29 H -0.041826 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014620 2 C 0.001131 3 C 0.039970 4 C 0.383610 5 C -0.069624 6 C 0.017549 7 C 0.076267 8 C -0.028504 12 C -0.021499 20 O -0.376897 22 C -0.007382 Electronic spatial extent (au): = 1549.2004 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2670 Y= -0.2618 Z= 1.3989 Tot= 1.4480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1710 YY= -71.9636 ZZ= -69.8737 XY= -0.7292 XZ= 4.4774 YZ= 0.2872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4984 YY= -1.2942 ZZ= 0.7957 XY= -0.7292 XZ= 4.4774 YZ= 0.2872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.3361 YYY= 0.1648 ZZZ= 2.1088 XYY= 2.2105 XXY= -3.0716 XXZ= 14.4806 XZZ= 8.0826 YZZ= 1.1597 YYZ= 1.0833 XYZ= 1.9204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.0918 YYYY= -670.3359 ZZZZ= -577.6810 XXXY= 3.8565 XXXZ= 45.4828 YYYX= -1.0778 YYYZ= 1.9564 ZZZX= 14.0728 ZZZY= -0.9604 XXYY= -260.1677 XXZZ= -235.1958 YYZZ= -208.3608 XXYZ= 1.2731 YYXZ= -0.3124 ZZXY= 5.9369 N-N= 7.150531011662D+02 E-N=-2.516097601695D+03 KE= 4.650934034982D+02 Exact polarizability: 120.313 -1.061 115.259 -0.102 -0.041 112.631 Approx polarizability: 167.856 -0.523 164.204 -0.263 -0.064 164.947 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 --- -11.3875 -0.0004 0.0002 0.0004 6.6567 13.0041 Low frequencies --- 113.8095 183.6594 215.0736 Diagonal vibrational polarizability: 9.1723257 51.5223466 2.8163768 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 -- 113.8007 183.6576 215.0725 Red. masses -- 2.1825 1.2251 1.2203 Frc consts -- 0.0167 0.0243 0.0333 IR Inten -- 0.3780 0.0904 10.7694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 -0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.02 2 6 0.02 -0.07 0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.02 3 6 0.01 -0.03 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 4 6 -0.02 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 5 6 0.04 -0.04 -0.09 0.00 -0.02 -0.03 -0.00 -0.02 -0.02 6 6 -0.02 -0.02 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 7 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.04 -0.02 0.03 0.03 -0.03 0.02 0.03 0.06 -0.02 9 1 -0.03 -0.33 0.09 0.12 0.22 -0.07 0.03 0.05 -0.02 10 1 0.33 0.07 0.11 -0.26 -0.13 0.01 0.09 0.07 -0.07 11 1 -0.15 0.16 -0.10 0.23 -0.24 0.15 -0.00 0.12 0.01 12 6 0.00 0.06 0.03 -0.01 0.05 0.02 -0.02 -0.05 0.02 13 1 0.06 -0.11 -0.11 -0.17 0.42 0.25 -0.03 0.05 0.15 14 1 -0.10 0.03 0.25 0.29 0.15 -0.30 0.03 -0.04 -0.12 15 1 0.04 0.31 -0.05 -0.14 -0.33 0.12 -0.08 -0.22 0.07 16 1 -0.01 0.00 0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 17 1 0.14 -0.16 -0.08 0.01 -0.04 -0.03 -0.00 -0.04 -0.02 18 1 0.04 0.00 -0.23 0.01 -0.00 -0.05 -0.00 -0.02 -0.03 19 1 -0.14 -0.04 0.05 -0.06 -0.01 0.01 -0.06 -0.02 0.02 20 8 0.01 0.16 0.12 -0.00 0.06 0.05 0.01 0.03 0.07 21 1 -0.03 0.18 0.16 -0.02 0.12 0.08 -0.02 -0.31 0.05 22 6 0.02 -0.04 -0.09 0.02 -0.02 -0.03 0.00 -0.00 -0.00 23 1 0.03 0.01 -0.12 -0.08 -0.01 -0.06 0.48 0.02 0.08 24 1 0.02 -0.07 -0.11 0.07 -0.02 0.07 -0.17 -0.08 -0.46 25 1 0.01 -0.08 -0.10 0.11 -0.03 -0.12 -0.32 0.06 0.36 26 1 0.05 -0.15 0.09 -0.01 -0.02 -0.02 -0.02 0.04 -0.04 27 1 0.12 -0.04 -0.05 -0.01 -0.02 -0.00 -0.05 0.02 0.00 28 1 -0.19 0.09 0.01 -0.01 -0.02 -0.02 0.03 -0.01 -0.03 29 1 -0.21 -0.13 -0.08 -0.01 -0.02 -0.01 0.03 0.03 -0.02 4 5 6 A A A Frequencies -- 220.1880 226.2779 230.4444 Red. masses -- 1.2225 1.4424 1.7214 Frc consts -- 0.0349 0.0435 0.0539 IR Inten -- 2.4482 30.0694 7.6445 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 0.01 -0.00 -0.02 -0.03 0.04 2 6 -0.03 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.03 0.04 3 6 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.01 0.03 4 6 -0.01 -0.02 -0.00 0.00 -0.02 -0.01 0.03 0.01 -0.01 5 6 0.02 -0.03 -0.01 0.01 -0.02 -0.02 0.03 0.01 0.01 6 6 0.01 -0.02 0.01 -0.01 0.00 0.01 0.00 -0.01 0.04 7 6 -0.01 -0.02 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.01 8 6 0.01 0.07 -0.03 -0.03 0.05 -0.03 -0.09 -0.08 0.01 9 1 -0.10 -0.25 0.07 0.02 0.27 -0.07 -0.15 -0.19 0.08 10 1 0.42 0.20 -0.05 -0.23 -0.01 -0.11 -0.03 -0.06 0.08 11 1 -0.26 0.39 -0.16 0.09 -0.06 0.07 -0.15 -0.08 -0.11 12 6 -0.00 -0.03 -0.01 -0.02 -0.10 -0.00 0.08 0.11 -0.09 13 1 -0.09 0.19 0.14 0.06 -0.22 -0.03 -0.06 0.28 -0.12 14 1 0.15 0.02 -0.24 -0.16 -0.14 0.05 0.25 0.18 -0.18 15 1 -0.07 -0.29 0.06 0.01 -0.03 -0.02 0.11 0.04 -0.06 16 1 0.02 -0.03 -0.00 -0.02 0.02 0.02 0.02 -0.00 0.07 17 1 0.04 -0.04 -0.01 0.04 -0.04 -0.02 0.06 0.02 0.02 18 1 0.02 -0.02 -0.04 0.01 -0.02 -0.05 0.02 0.01 0.00 19 1 -0.02 -0.03 0.00 -0.00 -0.04 0.00 0.06 0.01 -0.01 20 8 -0.02 0.02 -0.02 0.00 0.02 -0.01 -0.00 0.01 -0.09 21 1 -0.00 0.21 -0.01 0.02 0.72 0.07 0.05 0.37 -0.09 22 6 0.01 -0.00 0.07 0.12 0.01 0.06 -0.02 -0.01 0.03 23 1 -0.15 -0.06 0.08 0.26 -0.01 0.10 0.33 -0.00 0.10 24 1 0.07 0.03 0.26 0.13 -0.09 0.01 -0.16 -0.06 -0.31 25 1 0.13 0.03 -0.04 0.10 0.13 0.13 -0.27 0.03 0.31 26 1 -0.04 0.03 -0.05 -0.02 -0.02 -0.01 0.00 -0.04 0.05 27 1 -0.08 -0.00 0.02 -0.02 0.02 0.00 0.02 -0.04 0.02 28 1 0.05 -0.05 -0.01 -0.08 0.03 0.01 -0.03 -0.02 0.05 29 1 0.05 0.02 0.02 -0.08 -0.01 -0.03 -0.02 -0.04 0.04 7 8 9 A A A Frequencies -- 236.2535 252.1385 307.0026 Red. masses -- 1.7648 2.1899 2.7845 Frc consts -- 0.0580 0.0820 0.1546 IR Inten -- 51.2721 0.4534 2.3575 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 0.09 0.02 0.00 -0.13 0.08 -0.01 2 6 0.04 0.02 -0.02 -0.05 0.04 -0.02 -0.05 0.06 0.01 3 6 -0.00 0.00 -0.02 -0.02 0.02 -0.01 0.03 0.06 0.02 4 6 -0.01 -0.01 0.01 -0.04 0.02 0.00 0.08 0.02 0.00 5 6 -0.05 0.00 0.02 -0.04 0.04 0.04 0.07 0.02 -0.05 6 6 -0.00 -0.00 -0.04 0.01 0.01 -0.02 0.02 0.05 0.03 7 6 0.01 -0.00 -0.01 -0.03 0.00 0.01 0.01 0.03 0.04 8 6 0.09 0.01 0.02 -0.03 -0.13 0.06 -0.15 -0.04 0.02 9 1 0.11 -0.06 -0.01 -0.10 -0.39 0.12 -0.25 -0.15 0.13 10 1 0.16 0.03 0.04 0.15 -0.06 0.21 -0.08 -0.02 0.06 11 1 0.06 0.06 0.04 -0.16 -0.06 -0.10 -0.24 -0.03 -0.15 12 6 -0.03 0.04 0.05 -0.06 -0.01 0.06 0.03 -0.12 -0.01 13 1 -0.02 0.04 0.07 -0.05 0.00 0.11 0.01 0.01 0.14 14 1 -0.02 0.04 0.08 -0.06 -0.01 0.05 0.06 -0.12 -0.27 15 1 -0.07 0.05 0.04 -0.11 -0.04 0.06 0.01 -0.38 0.07 16 1 -0.02 -0.02 -0.09 0.01 -0.01 -0.05 0.04 0.05 0.07 17 1 -0.12 0.02 0.01 -0.09 0.08 0.04 0.15 -0.05 -0.04 18 1 -0.02 0.02 0.09 -0.02 0.04 0.11 0.06 0.04 -0.15 19 1 0.00 0.02 -0.02 -0.04 0.05 -0.02 0.10 0.01 0.01 20 8 0.02 -0.13 0.06 -0.05 -0.01 -0.01 0.14 -0.12 0.07 21 1 -0.02 0.79 0.22 -0.04 0.06 -0.01 0.07 0.00 0.16 22 6 -0.11 -0.01 -0.06 0.20 0.01 -0.12 -0.04 0.04 -0.11 23 1 -0.07 0.02 -0.07 0.33 0.13 -0.17 -0.15 0.13 -0.19 24 1 -0.18 0.05 -0.18 0.26 -0.22 -0.16 -0.03 0.06 -0.09 25 1 -0.21 -0.10 0.01 0.24 0.09 -0.13 -0.00 -0.11 -0.19 26 1 0.04 0.06 -0.01 -0.08 0.13 -0.11 -0.05 -0.00 -0.01 27 1 0.04 0.02 -0.02 -0.16 0.01 0.04 -0.04 0.12 0.03 28 1 0.10 -0.01 -0.07 0.16 -0.10 -0.03 -0.22 0.17 0.06 29 1 0.09 0.04 0.00 0.18 0.11 0.06 -0.20 0.01 -0.13 10 11 12 A A A Frequencies -- 331.7922 357.5209 389.1740 Red. masses -- 2.3754 2.2009 2.6604 Frc consts -- 0.1541 0.1658 0.2374 IR Inten -- 4.2060 0.7111 0.9473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.04 -0.08 -0.03 0.01 -0.09 0.03 0.00 2 6 0.21 0.02 0.12 0.09 -0.09 -0.04 -0.08 0.04 0.01 3 6 -0.01 0.02 0.08 0.01 0.02 -0.09 -0.02 0.03 0.02 4 6 -0.02 -0.01 0.06 -0.01 0.07 -0.05 -0.06 0.02 0.04 5 6 -0.02 -0.04 -0.02 -0.04 0.12 0.02 -0.05 0.01 0.04 6 6 -0.02 -0.00 -0.03 -0.02 0.05 -0.00 -0.03 0.02 0.02 7 6 -0.02 0.00 0.02 -0.00 0.02 -0.06 0.03 0.01 0.01 8 6 -0.00 0.03 0.02 0.06 -0.11 -0.01 0.19 -0.04 0.07 9 1 0.01 0.01 0.01 0.05 -0.29 -0.02 0.31 -0.13 -0.07 10 1 0.04 0.04 0.00 0.14 -0.07 0.17 0.24 -0.02 0.20 11 1 -0.02 0.07 0.05 0.02 -0.10 -0.09 0.24 -0.04 0.18 12 6 -0.03 -0.06 0.04 -0.07 -0.05 0.02 0.16 -0.10 -0.16 13 1 -0.04 0.03 0.15 -0.04 0.02 0.17 0.12 -0.13 -0.28 14 1 0.00 -0.06 -0.12 -0.06 -0.05 -0.09 0.10 -0.13 -0.34 15 1 -0.05 -0.23 0.08 -0.16 -0.19 0.04 0.39 -0.18 -0.09 16 1 -0.03 -0.02 -0.07 -0.02 0.08 0.06 -0.07 0.05 0.02 17 1 -0.03 -0.10 -0.02 -0.08 0.19 0.02 -0.08 -0.00 0.04 18 1 -0.02 -0.03 -0.05 -0.03 0.10 0.11 -0.03 0.02 0.06 19 1 0.09 -0.05 0.10 -0.02 0.15 -0.11 -0.04 0.03 0.03 20 8 -0.10 0.00 -0.12 0.03 -0.03 0.01 -0.09 -0.01 0.01 21 1 0.02 0.00 -0.23 -0.03 -0.05 0.07 -0.06 0.03 -0.02 22 6 0.01 -0.01 -0.07 0.02 0.07 0.11 0.00 0.03 -0.03 23 1 0.04 0.12 -0.14 0.08 -0.13 0.25 0.01 0.08 -0.06 24 1 0.00 -0.09 -0.14 0.01 0.15 0.14 0.02 -0.03 -0.03 25 1 -0.00 -0.10 -0.09 -0.02 0.24 0.21 0.02 0.01 -0.05 26 1 0.29 -0.05 0.41 0.14 -0.21 0.12 -0.10 0.02 -0.04 27 1 0.47 0.09 -0.04 0.25 -0.11 -0.16 -0.10 0.08 0.04 28 1 -0.05 0.26 -0.10 -0.16 0.08 0.06 -0.12 0.04 0.04 29 1 -0.14 -0.07 -0.08 -0.19 -0.15 -0.02 -0.09 0.03 -0.05 13 14 15 A A A Frequencies -- 428.8565 458.8026 496.3336 Red. masses -- 2.0185 2.6682 3.2648 Frc consts -- 0.2187 0.3309 0.4739 IR Inten -- 0.1564 2.3702 0.2030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 -0.12 -0.01 0.01 -0.00 0.03 -0.03 -0.06 2 6 -0.03 0.03 -0.04 -0.00 0.00 -0.02 0.05 -0.06 -0.12 3 6 0.01 -0.05 0.01 0.10 -0.02 0.01 -0.00 0.00 -0.11 4 6 0.01 0.03 0.03 0.11 -0.09 -0.02 -0.10 -0.01 -0.09 5 6 -0.01 0.06 0.13 -0.15 -0.07 0.06 -0.05 -0.01 -0.05 6 6 0.10 -0.07 -0.03 -0.12 0.05 -0.03 0.00 0.00 -0.03 7 6 0.04 -0.09 0.01 0.03 0.07 -0.01 0.09 0.05 0.12 8 6 -0.02 0.01 -0.05 -0.01 -0.03 0.03 -0.11 0.07 0.15 9 1 -0.08 0.09 0.02 -0.06 -0.12 0.07 -0.28 0.14 0.34 10 1 0.01 0.01 -0.20 -0.00 -0.02 0.13 -0.20 0.04 0.05 11 1 -0.06 0.08 -0.05 -0.04 -0.07 -0.09 -0.17 0.01 -0.05 12 6 0.04 0.02 0.05 0.02 -0.04 0.02 0.22 -0.03 0.13 13 1 -0.01 0.08 0.04 0.11 -0.10 0.12 0.21 -0.05 0.06 14 1 0.14 0.06 0.12 -0.11 -0.09 -0.06 0.17 -0.05 0.02 15 1 -0.04 0.07 0.02 0.01 -0.14 0.05 0.35 -0.07 0.16 16 1 0.15 -0.13 -0.05 -0.23 0.12 -0.09 -0.04 0.02 -0.07 17 1 -0.30 0.25 0.10 -0.35 0.17 0.05 -0.10 0.05 -0.05 18 1 0.07 0.03 0.46 -0.28 -0.30 0.35 -0.01 0.00 0.02 19 1 0.01 0.10 -0.02 0.10 -0.15 0.03 -0.21 0.01 -0.11 20 8 -0.01 0.03 -0.01 0.12 0.16 -0.05 -0.10 -0.02 0.02 21 1 0.02 0.01 -0.03 0.16 0.07 -0.10 -0.14 0.02 0.07 22 6 0.02 -0.07 0.00 -0.03 -0.03 -0.01 -0.00 0.04 0.00 23 1 0.02 -0.04 -0.01 -0.12 -0.04 -0.02 -0.01 -0.09 0.08 24 1 0.03 -0.11 0.00 -0.09 0.11 -0.03 -0.00 0.10 0.06 25 1 0.03 -0.07 -0.01 -0.08 -0.18 -0.00 -0.00 0.13 0.04 26 1 -0.03 -0.01 -0.05 -0.03 -0.02 -0.12 0.09 -0.08 0.02 27 1 -0.01 0.13 -0.01 -0.08 0.03 0.05 0.16 -0.11 -0.22 28 1 -0.27 0.22 0.03 0.07 -0.06 -0.08 0.07 -0.09 -0.07 29 1 -0.21 -0.06 -0.37 0.03 0.04 0.12 0.05 -0.02 0.04 16 17 18 A A A Frequencies -- 523.5080 581.0860 594.1379 Red. masses -- 2.8925 3.9932 3.3599 Frc consts -- 0.4671 0.7944 0.6988 IR Inten -- 4.3947 0.4853 0.5283 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 0.03 0.23 0.08 -0.00 0.03 0.09 2 6 0.02 0.01 0.02 0.07 0.10 -0.15 0.01 0.04 -0.00 3 6 -0.10 -0.04 0.00 -0.00 -0.11 -0.13 -0.08 0.09 -0.08 4 6 0.04 0.02 -0.11 -0.04 -0.12 -0.07 -0.02 -0.13 -0.12 5 6 -0.03 0.08 -0.05 0.09 -0.07 0.12 0.00 -0.17 0.09 6 6 -0.03 -0.05 -0.03 0.04 0.12 0.14 0.04 -0.11 0.10 7 6 -0.15 -0.07 0.10 -0.03 0.06 -0.01 -0.01 -0.10 0.01 8 6 -0.02 0.07 0.18 -0.01 0.00 0.04 0.01 -0.03 -0.05 9 1 0.10 0.09 0.05 0.02 -0.11 0.01 0.03 0.02 -0.06 10 1 0.08 0.09 0.10 -0.06 -0.00 0.24 0.05 -0.02 -0.14 11 1 -0.01 0.20 0.38 0.04 -0.12 -0.02 0.00 0.04 0.02 12 6 -0.06 -0.01 -0.09 -0.07 0.01 -0.05 -0.00 0.00 0.00 13 1 -0.20 0.01 -0.33 -0.08 0.03 -0.06 -0.12 0.10 -0.08 14 1 0.01 0.01 -0.17 -0.06 0.01 -0.09 0.17 0.07 0.09 15 1 0.21 0.02 -0.06 -0.04 -0.01 -0.04 -0.01 0.10 -0.03 16 1 0.11 -0.18 -0.05 0.01 0.07 -0.01 -0.00 -0.13 0.00 17 1 -0.10 0.22 -0.05 0.31 -0.05 0.15 -0.03 0.10 0.10 18 1 -0.03 0.01 0.12 -0.01 -0.12 -0.06 -0.05 -0.29 0.26 19 1 0.05 0.05 -0.13 -0.21 -0.03 -0.15 -0.07 -0.20 -0.06 20 8 0.16 0.02 0.01 -0.05 0.01 0.02 0.05 0.04 0.01 21 1 0.02 -0.06 0.13 -0.08 -0.00 0.04 -0.04 -0.00 0.09 22 6 0.01 -0.07 0.02 -0.01 -0.20 0.01 -0.01 0.26 -0.07 23 1 0.09 -0.05 0.02 -0.03 -0.30 0.07 0.03 0.29 -0.08 24 1 0.09 -0.21 0.06 -0.03 -0.13 0.03 0.03 0.17 -0.05 25 1 0.09 0.07 -0.01 -0.03 -0.18 0.05 0.04 0.34 -0.09 26 1 0.08 0.04 0.23 0.11 0.09 -0.04 0.07 -0.01 0.20 27 1 0.19 0.00 -0.11 0.14 0.06 -0.22 0.17 -0.11 -0.18 28 1 0.09 -0.02 -0.11 -0.09 0.28 0.21 -0.10 0.12 0.17 29 1 0.07 0.04 -0.01 -0.07 0.13 -0.02 -0.06 -0.01 -0.07 19 20 21 A A A Frequencies -- 645.7773 743.8094 769.5541 Red. masses -- 3.4707 2.5424 2.2061 Frc consts -- 0.8528 0.8287 0.7698 IR Inten -- 1.8644 0.5958 3.1076 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.10 0.01 -0.07 -0.04 -0.03 -0.00 -0.08 2 6 0.01 -0.10 -0.11 -0.09 -0.01 0.11 -0.04 -0.02 -0.14 3 6 0.08 0.03 -0.01 -0.17 0.01 0.04 -0.13 -0.01 -0.00 4 6 0.04 -0.04 0.14 -0.01 -0.07 -0.06 0.05 0.05 0.14 5 6 0.09 -0.08 0.10 0.08 -0.03 0.00 0.02 -0.03 0.12 6 6 0.13 -0.01 -0.05 0.11 0.03 -0.05 -0.06 0.07 0.01 7 6 -0.05 0.10 -0.00 0.06 0.19 -0.06 -0.02 -0.02 0.01 8 6 -0.05 0.08 0.18 0.02 0.03 -0.03 0.00 -0.02 -0.04 9 1 0.01 -0.00 0.12 -0.02 -0.10 0.00 0.02 -0.01 -0.06 10 1 -0.05 0.09 0.32 -0.07 0.01 0.21 0.02 -0.02 -0.08 11 1 -0.01 0.04 0.19 0.05 -0.15 -0.22 0.00 0.00 -0.01 12 6 -0.15 0.02 -0.11 0.01 0.04 -0.01 0.04 -0.01 0.04 13 1 -0.12 -0.03 -0.13 0.19 -0.08 0.17 -0.01 0.02 -0.01 14 1 -0.24 -0.02 -0.22 -0.21 -0.04 -0.10 0.10 0.01 0.05 15 1 -0.06 -0.05 -0.08 -0.04 -0.09 0.02 0.10 0.02 0.05 16 1 0.15 -0.04 -0.06 0.04 0.13 0.03 -0.13 0.10 -0.03 17 1 -0.07 -0.13 0.08 -0.14 0.19 -0.02 0.16 -0.33 0.13 18 1 0.14 -0.05 0.17 0.09 -0.11 0.29 -0.01 0.04 -0.19 19 1 0.06 -0.05 0.15 -0.02 -0.11 -0.03 0.13 0.12 0.08 20 8 -0.06 -0.00 -0.00 0.01 -0.00 0.02 0.06 0.00 -0.02 21 1 0.10 0.04 -0.15 -0.08 -0.03 0.10 0.18 0.00 -0.13 22 6 0.00 0.12 -0.02 -0.04 -0.05 0.02 -0.03 0.01 -0.00 23 1 -0.09 0.06 -0.00 0.05 0.03 -0.02 0.09 0.07 -0.01 24 1 -0.07 0.31 -0.05 0.05 -0.27 0.05 0.06 -0.21 0.04 25 1 -0.08 0.01 0.03 0.05 0.05 -0.04 0.07 0.19 -0.05 26 1 -0.02 -0.12 -0.24 0.01 0.05 0.46 0.07 -0.13 0.22 27 1 -0.08 -0.08 -0.04 0.19 -0.02 -0.10 0.28 0.02 -0.35 28 1 -0.10 -0.05 0.03 -0.01 -0.11 0.01 0.10 -0.30 -0.08 29 1 -0.05 -0.17 -0.19 0.08 0.01 -0.12 0.15 0.16 0.11 22 23 24 A A A Frequencies -- 834.8948 840.7313 886.1621 Red. masses -- 2.1143 1.6406 2.2343 Frc consts -- 0.8683 0.6832 1.0338 IR Inten -- 7.2342 0.8547 0.0102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.07 0.08 0.02 0.07 -0.01 0.15 0.10 2 6 -0.03 -0.04 -0.07 0.03 -0.06 -0.02 -0.10 -0.06 0.10 3 6 0.02 0.02 0.04 -0.11 0.01 0.00 0.03 -0.01 -0.09 4 6 0.05 -0.09 0.04 0.01 0.01 0.05 -0.01 0.10 0.05 5 6 0.02 0.05 -0.13 -0.07 -0.02 -0.03 -0.07 -0.08 -0.01 6 6 0.09 0.14 -0.05 0.07 0.08 -0.05 0.08 -0.07 -0.08 7 6 -0.03 -0.06 0.03 -0.01 0.00 -0.01 0.03 0.02 -0.01 8 6 0.00 -0.04 -0.02 -0.01 0.00 0.01 0.01 0.02 0.02 9 1 0.03 0.05 -0.05 0.01 0.01 -0.01 -0.05 0.01 0.08 10 1 0.09 -0.02 -0.17 0.01 0.00 -0.02 -0.05 0.00 0.04 11 1 -0.03 0.09 0.10 -0.01 0.02 0.02 -0.00 -0.03 -0.06 12 6 -0.02 -0.02 0.01 0.03 -0.01 0.02 -0.01 0.01 -0.02 13 1 -0.13 0.06 -0.10 0.01 0.01 -0.01 0.02 -0.01 0.01 14 1 0.13 0.03 0.06 0.07 0.00 0.02 -0.05 -0.01 -0.03 15 1 0.03 0.06 -0.01 0.04 0.01 0.01 -0.04 -0.01 -0.02 16 1 0.26 0.05 0.03 0.06 0.03 -0.15 0.13 -0.22 -0.29 17 1 -0.30 0.25 -0.17 -0.13 -0.16 -0.05 -0.21 -0.31 -0.04 18 1 -0.07 -0.15 0.20 -0.12 -0.04 -0.10 0.05 0.06 -0.06 19 1 0.04 -0.23 0.16 0.08 -0.03 0.08 -0.02 0.17 -0.02 20 8 -0.07 -0.00 0.03 0.04 0.00 -0.01 0.03 -0.00 -0.02 21 1 0.03 0.03 -0.06 0.07 -0.00 -0.03 0.09 0.01 -0.07 22 6 0.01 -0.00 0.02 -0.04 -0.01 0.00 0.02 -0.03 -0.05 23 1 -0.03 0.11 -0.06 0.10 0.02 0.01 -0.02 -0.33 0.15 24 1 -0.02 -0.00 -0.05 0.06 -0.25 0.06 -0.00 0.18 0.07 25 1 -0.01 -0.13 -0.02 0.06 0.19 -0.04 -0.04 0.14 0.08 26 1 0.02 -0.25 0.09 -0.03 0.22 -0.24 -0.06 -0.30 0.25 27 1 0.16 -0.00 -0.18 -0.26 -0.30 0.07 0.11 -0.06 -0.05 28 1 0.02 -0.25 0.16 -0.19 0.39 0.22 0.02 -0.04 0.16 29 1 0.09 0.18 0.27 -0.27 -0.34 -0.09 0.14 0.32 0.03 25 26 27 A A A Frequencies -- 923.6661 939.6167 949.0485 Red. masses -- 2.5412 1.9385 1.8646 Frc consts -- 1.2774 1.0084 0.9895 IR Inten -- 0.5785 3.4757 12.3300 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.11 -0.04 -0.07 0.01 0.02 0.04 -0.00 2 6 -0.04 -0.10 0.17 0.01 0.10 0.04 -0.03 -0.09 -0.01 3 6 0.00 -0.03 -0.06 -0.02 -0.00 -0.07 0.02 0.02 0.10 4 6 0.01 -0.05 -0.03 0.03 0.03 0.03 -0.07 0.04 -0.10 5 6 0.12 -0.01 0.09 0.01 -0.03 -0.02 0.00 -0.04 0.08 6 6 -0.03 0.17 -0.07 -0.00 0.06 -0.00 0.01 0.07 -0.06 7 6 -0.07 -0.02 0.04 0.13 -0.08 -0.04 0.07 -0.04 -0.01 8 6 -0.02 -0.05 -0.03 0.03 0.01 0.11 0.00 -0.03 0.06 9 1 0.07 0.02 -0.13 -0.19 0.19 0.37 -0.05 0.16 0.13 10 1 0.10 -0.02 -0.17 -0.05 -0.03 -0.14 0.06 -0.03 -0.23 11 1 -0.04 0.11 0.15 -0.07 0.04 -0.08 -0.08 0.13 0.11 12 6 0.01 -0.03 0.05 -0.05 -0.05 -0.09 -0.02 -0.01 -0.07 13 1 -0.16 0.04 -0.16 -0.13 0.11 -0.01 0.05 0.02 0.11 14 1 0.18 0.03 0.02 0.18 0.04 0.18 -0.01 -0.00 0.08 15 1 0.20 0.05 0.06 -0.34 0.13 -0.19 -0.27 0.02 -0.12 16 1 -0.16 0.25 -0.14 -0.17 0.29 0.17 -0.20 0.14 -0.27 17 1 0.12 0.06 0.09 -0.13 -0.01 -0.04 0.13 -0.11 0.09 18 1 0.03 -0.10 0.08 -0.02 -0.10 0.07 0.02 0.04 -0.10 19 1 -0.05 0.02 -0.08 -0.01 0.02 0.03 -0.07 0.13 -0.18 20 8 -0.03 -0.00 0.01 -0.02 -0.01 0.01 0.02 0.00 -0.02 21 1 -0.04 0.00 0.03 0.06 0.01 -0.06 -0.19 -0.03 0.18 22 6 0.02 0.02 -0.07 -0.03 -0.02 -0.04 0.01 0.02 0.08 23 1 -0.05 -0.32 0.14 0.08 -0.19 0.09 -0.03 0.37 -0.16 24 1 -0.03 0.32 0.05 0.06 -0.10 0.10 -0.03 -0.11 -0.11 25 1 -0.07 0.18 0.09 0.03 0.28 -0.01 0.02 -0.34 -0.05 26 1 -0.09 0.04 0.03 0.02 0.16 0.06 -0.02 -0.20 0.02 27 1 -0.14 -0.11 0.24 0.01 0.13 0.06 0.02 -0.08 -0.03 28 1 0.07 0.17 -0.25 0.01 -0.08 -0.05 -0.03 -0.00 0.09 29 1 -0.03 -0.03 -0.04 0.00 -0.04 0.10 0.01 0.03 0.00 28 29 30 A A A Frequencies -- 952.7035 958.3957 982.7303 Red. masses -- 1.5462 1.7410 2.4256 Frc consts -- 0.8268 0.9422 1.3802 IR Inten -- 0.6097 1.4875 3.5511 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.02 -0.04 0.11 0.02 0.09 0.10 -0.11 2 6 -0.04 0.04 0.02 0.05 -0.07 -0.01 -0.06 -0.13 0.03 3 6 0.02 0.00 -0.01 -0.03 -0.01 0.01 -0.01 -0.03 0.01 4 6 -0.01 -0.03 0.00 0.03 0.02 0.02 0.04 -0.12 0.03 5 6 -0.06 0.02 0.01 0.11 -0.01 -0.02 -0.09 0.14 -0.03 6 6 0.05 0.03 0.02 -0.09 -0.06 -0.03 -0.03 -0.02 0.11 7 6 -0.04 -0.02 -0.09 0.00 -0.01 -0.06 0.07 -0.02 -0.01 8 6 -0.09 0.03 0.03 -0.05 0.04 0.02 0.05 0.02 0.03 9 1 0.21 -0.13 -0.31 0.10 -0.12 -0.14 -0.14 0.06 0.24 10 1 0.09 0.10 0.27 -0.01 0.07 0.27 -0.09 -0.03 -0.01 11 1 0.03 0.08 0.37 0.05 -0.03 0.12 0.00 -0.08 -0.20 12 6 0.09 -0.04 -0.01 0.06 -0.01 -0.03 -0.01 -0.01 -0.05 13 1 0.13 0.08 0.24 0.17 0.02 0.22 0.02 0.01 0.06 14 1 0.22 0.01 0.32 0.06 -0.01 0.19 -0.01 -0.00 0.04 15 1 -0.32 0.09 -0.12 -0.29 0.03 -0.10 -0.18 0.02 -0.09 16 1 0.07 0.05 0.08 -0.09 -0.11 -0.12 0.09 -0.08 0.17 17 1 0.03 -0.11 0.01 -0.03 0.24 -0.02 0.28 0.13 0.03 18 1 -0.12 0.01 -0.14 0.20 -0.02 0.26 -0.24 0.07 -0.26 19 1 -0.01 -0.01 -0.02 0.05 -0.04 0.06 0.05 -0.22 0.11 20 8 0.01 0.01 -0.01 -0.02 -0.01 0.02 -0.02 0.01 0.02 21 1 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.11 0.03 -0.11 22 6 0.03 -0.01 -0.01 -0.05 0.01 -0.00 -0.02 0.04 -0.01 23 1 -0.06 -0.08 0.02 0.10 0.07 -0.00 0.03 0.05 -0.00 24 1 -0.03 0.15 -0.02 0.06 -0.23 0.06 0.02 -0.03 0.02 25 1 -0.04 -0.08 0.04 0.07 0.21 -0.06 0.02 0.14 -0.03 26 1 0.01 0.02 0.17 -0.02 -0.11 -0.22 -0.05 -0.18 0.08 27 1 0.10 0.09 -0.05 -0.14 -0.12 0.10 0.01 -0.15 -0.03 28 1 -0.07 -0.06 0.11 0.14 0.05 -0.21 0.04 0.21 -0.10 29 1 0.04 -0.02 -0.14 -0.01 0.13 0.23 0.12 0.16 -0.38 31 32 33 A A A Frequencies -- 1006.3750 1026.8475 1046.8277 Red. masses -- 1.5471 2.2336 1.8535 Frc consts -- 0.9232 1.3876 1.1967 IR Inten -- 5.5562 17.9966 30.4121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.06 0.04 0.01 -0.07 0.09 -0.01 0.04 2 6 0.03 -0.05 0.02 0.01 -0.04 -0.02 -0.10 0.01 -0.03 3 6 0.00 0.01 0.03 0.03 0.03 0.02 -0.00 0.05 -0.01 4 6 -0.04 0.06 -0.03 0.10 0.16 -0.06 0.12 0.08 -0.00 5 6 -0.03 -0.06 -0.02 -0.04 -0.12 -0.05 0.03 -0.02 -0.04 6 6 0.05 0.04 0.06 0.04 0.02 0.13 -0.08 -0.05 -0.01 7 6 -0.00 0.01 0.02 0.00 0.01 0.05 0.01 0.01 0.00 8 6 0.02 0.08 -0.04 -0.04 -0.06 -0.02 0.00 0.03 -0.01 9 1 -0.02 -0.20 -0.02 0.13 0.04 -0.20 -0.00 -0.06 -0.01 10 1 -0.15 0.05 0.37 0.15 -0.01 -0.17 -0.05 0.02 0.12 11 1 0.12 -0.24 -0.27 -0.05 0.15 0.26 0.03 -0.06 -0.07 12 6 -0.03 -0.08 0.02 -0.00 0.06 -0.03 -0.02 -0.05 0.01 13 1 -0.33 0.14 -0.23 0.17 -0.08 0.12 -0.18 0.08 -0.11 14 1 0.36 0.06 0.15 -0.25 -0.03 -0.10 0.19 0.03 0.08 15 1 0.06 0.18 -0.05 -0.05 -0.11 0.02 0.02 0.10 -0.03 16 1 0.07 0.06 0.14 0.04 0.09 0.29 -0.32 0.06 -0.16 17 1 -0.15 -0.09 -0.03 -0.11 0.02 -0.04 0.06 0.19 -0.02 18 1 -0.04 -0.09 0.04 -0.26 -0.39 0.06 0.01 -0.10 0.11 19 1 -0.00 0.07 -0.03 0.10 0.12 -0.01 0.09 0.07 0.02 20 8 0.02 -0.00 -0.02 -0.07 -0.02 0.03 -0.07 -0.01 0.04 21 1 -0.11 -0.02 0.11 -0.10 0.00 0.06 0.09 0.02 -0.10 22 6 -0.00 0.00 0.03 -0.04 -0.03 -0.01 0.06 -0.03 0.04 23 1 0.00 0.12 -0.05 0.09 -0.09 0.05 -0.10 0.03 -0.04 24 1 -0.00 -0.07 -0.03 0.05 -0.14 0.09 -0.06 0.13 -0.09 25 1 0.02 -0.08 -0.02 0.04 0.19 -0.02 -0.04 -0.31 0.04 26 1 -0.02 -0.11 -0.14 -0.00 -0.11 -0.06 -0.01 0.11 0.27 27 1 -0.06 0.05 0.13 0.01 0.04 0.02 0.12 -0.28 -0.31 28 1 0.06 -0.07 -0.11 0.02 0.02 -0.06 -0.05 0.26 0.06 29 1 0.07 0.10 -0.00 0.10 0.10 -0.23 -0.08 -0.16 -0.19 34 35 36 A A A Frequencies -- 1073.5704 1103.7893 1123.7076 Red. masses -- 1.8808 1.2817 1.5409 Frc consts -- 1.2772 0.9200 1.1464 IR Inten -- 35.0137 3.7997 18.9444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.02 -0.03 0.01 -0.02 0.01 0.00 -0.03 2 6 0.01 0.03 0.04 -0.01 0.00 0.01 0.01 -0.02 -0.06 3 6 0.05 -0.04 0.01 -0.04 -0.07 -0.03 -0.06 0.01 0.12 4 6 0.15 -0.01 -0.10 0.05 0.01 -0.01 -0.03 0.04 -0.01 5 6 -0.03 0.04 0.07 0.01 -0.00 0.01 -0.00 -0.01 -0.00 6 6 0.01 0.02 -0.08 -0.00 0.04 0.00 -0.01 0.02 0.02 7 6 -0.01 -0.02 -0.00 -0.01 -0.03 0.04 -0.01 -0.01 0.07 8 6 0.00 0.05 -0.01 0.02 0.02 -0.01 0.04 0.02 -0.02 9 1 -0.02 -0.10 0.00 -0.04 -0.03 0.05 -0.05 -0.03 0.06 10 1 -0.09 0.03 0.18 -0.05 -0.01 0.03 -0.06 -0.02 0.01 11 1 0.05 -0.11 -0.12 0.02 -0.07 -0.12 0.04 -0.09 -0.17 12 6 -0.01 -0.00 0.02 0.02 0.02 -0.04 0.01 -0.00 -0.05 13 1 -0.04 -0.01 -0.05 0.15 -0.03 0.13 0.08 0.03 0.13 14 1 0.01 0.00 -0.02 -0.10 -0.02 0.03 -0.02 -0.01 0.10 15 1 0.07 0.00 0.03 -0.15 -0.05 -0.04 -0.21 -0.00 -0.09 16 1 0.12 -0.24 -0.40 0.36 -0.18 0.16 0.05 -0.19 -0.27 17 1 0.28 -0.04 0.11 -0.19 -0.23 -0.03 0.16 0.18 0.03 18 1 -0.26 -0.11 -0.24 -0.11 -0.12 -0.03 -0.08 -0.10 0.00 19 1 0.07 0.06 -0.15 -0.11 0.23 -0.20 0.19 -0.15 0.16 20 8 -0.09 0.00 0.05 -0.02 -0.00 0.02 0.01 -0.00 -0.02 21 1 -0.05 0.01 0.00 0.07 0.01 -0.07 -0.21 -0.02 0.19 22 6 -0.06 0.02 -0.00 0.04 0.04 0.03 0.06 -0.01 -0.08 23 1 0.12 0.10 -0.01 -0.09 0.15 -0.07 -0.08 -0.35 0.12 24 1 0.05 -0.23 0.06 -0.05 0.15 -0.11 -0.01 0.36 0.06 25 1 0.09 0.23 -0.09 -0.02 -0.18 0.01 -0.12 0.09 0.14 26 1 -0.00 -0.09 -0.02 0.01 0.29 0.11 0.03 0.14 0.02 27 1 0.04 0.24 0.11 -0.04 -0.20 -0.05 0.02 0.14 0.00 28 1 -0.11 -0.19 0.22 0.12 0.09 -0.27 -0.07 -0.12 0.16 29 1 -0.02 -0.05 0.07 -0.11 -0.11 0.29 -0.09 -0.13 0.18 37 38 39 A A A Frequencies -- 1153.0356 1163.1787 1187.6834 Red. masses -- 1.9357 2.1179 1.8626 Frc consts -- 1.5162 1.6883 1.5480 IR Inten -- 8.1884 1.3103 0.2858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 0.08 -0.01 -0.00 0.01 -0.04 -0.04 2 6 0.01 -0.00 -0.02 -0.06 -0.00 -0.03 -0.05 0.02 0.03 3 6 0.00 0.09 0.03 0.10 -0.14 0.04 0.11 0.16 -0.07 4 6 0.07 -0.07 -0.08 -0.05 -0.02 0.02 -0.10 0.02 0.04 5 6 -0.08 0.03 0.05 -0.00 -0.01 -0.06 0.01 -0.02 0.02 6 6 0.05 -0.06 -0.01 -0.03 0.05 0.02 -0.02 0.04 0.01 7 6 0.09 0.08 0.11 0.06 -0.01 0.17 0.00 0.03 0.06 8 6 -0.04 -0.04 -0.04 -0.03 0.01 -0.07 0.01 -0.02 -0.02 9 1 0.11 -0.01 -0.20 0.10 -0.15 -0.22 0.00 0.01 -0.01 10 1 0.12 0.01 -0.04 0.04 0.04 0.13 0.02 -0.01 -0.05 11 1 -0.01 0.05 0.13 0.09 -0.08 0.05 0.01 0.00 0.01 12 6 -0.04 -0.04 -0.03 -0.03 0.01 -0.05 0.00 -0.02 -0.03 13 1 -0.15 0.09 -0.07 -0.00 0.01 0.03 -0.01 0.04 0.03 14 1 0.09 0.02 0.05 -0.09 -0.01 0.00 0.03 -0.00 0.07 15 1 -0.10 0.10 -0.08 -0.13 -0.01 -0.06 -0.11 0.03 -0.06 16 1 -0.01 0.04 0.07 -0.18 0.10 -0.12 0.36 -0.38 -0.19 17 1 -0.05 -0.29 0.04 -0.18 0.01 -0.09 0.23 0.23 0.07 18 1 0.25 0.43 -0.12 0.29 0.25 0.12 -0.16 -0.20 0.01 19 1 0.23 -0.11 -0.03 -0.27 0.16 -0.14 -0.22 -0.11 0.13 20 8 -0.04 0.02 0.02 0.02 -0.00 -0.01 0.03 -0.01 -0.01 21 1 -0.08 -0.01 0.06 0.16 0.01 -0.14 0.16 0.02 -0.13 22 6 -0.01 -0.04 -0.02 -0.06 0.06 -0.02 -0.05 -0.06 0.03 23 1 0.03 -0.16 0.06 0.11 0.10 -0.01 0.11 -0.01 0.02 24 1 0.03 -0.04 0.07 0.04 -0.08 0.07 0.05 -0.29 0.05 25 1 -0.01 0.06 0.02 0.06 0.27 -0.07 0.06 -0.03 -0.07 26 1 0.02 0.15 -0.01 0.01 0.05 0.21 -0.03 -0.04 0.08 27 1 -0.04 -0.29 -0.10 0.12 0.25 -0.04 0.04 -0.16 -0.11 28 1 0.13 0.03 -0.27 -0.08 0.10 0.16 0.05 0.05 -0.17 29 1 -0.06 -0.03 0.25 -0.08 -0.18 0.00 -0.11 -0.20 0.19 40 41 42 A A A Frequencies -- 1206.6676 1221.2040 1238.8200 Red. masses -- 1.4811 2.0108 1.8741 Frc consts -- 1.2706 1.7668 1.6946 IR Inten -- 14.8119 2.1271 2.5545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.03 0.03 -0.00 0.02 -0.02 0.04 -0.00 2 6 0.07 -0.04 0.02 -0.01 -0.03 -0.03 -0.05 -0.03 -0.03 3 6 -0.08 -0.03 -0.04 0.02 -0.08 0.03 0.03 -0.07 0.04 4 6 -0.00 0.02 0.01 0.02 -0.00 0.01 -0.04 0.03 0.04 5 6 -0.04 -0.01 -0.03 0.02 -0.01 -0.02 -0.00 0.02 -0.01 6 6 0.06 -0.03 0.03 -0.07 -0.02 0.02 0.03 -0.03 0.01 7 6 0.04 0.07 0.04 -0.05 0.22 -0.06 0.17 -0.02 -0.12 8 6 -0.02 -0.03 -0.01 0.03 -0.09 0.03 -0.07 0.00 0.02 9 1 0.05 0.03 -0.08 -0.01 0.24 0.09 0.07 0.01 -0.13 10 1 0.08 -0.00 -0.08 0.09 -0.08 -0.33 0.12 0.07 0.13 11 1 -0.02 0.05 0.10 -0.14 0.16 0.01 0.02 0.05 0.26 12 6 -0.01 -0.02 -0.01 0.02 -0.10 0.01 -0.06 0.01 0.06 13 1 -0.06 0.05 -0.02 -0.15 0.14 0.00 -0.14 -0.07 -0.22 14 1 0.04 0.01 0.02 0.31 0.03 0.18 0.02 0.03 -0.22 15 1 -0.04 0.06 -0.04 -0.03 0.20 -0.09 0.24 0.02 0.09 16 1 -0.17 -0.01 -0.29 0.31 -0.34 0.01 0.05 -0.05 0.00 17 1 0.22 0.25 0.02 -0.09 -0.04 -0.03 0.15 0.15 0.02 18 1 -0.08 -0.05 -0.02 0.05 -0.01 0.06 -0.26 -0.23 -0.07 19 1 -0.23 0.07 -0.04 0.02 0.19 -0.14 -0.01 -0.01 0.07 20 8 0.01 -0.01 0.03 -0.00 0.00 -0.01 0.02 -0.00 -0.03 21 1 0.41 0.04 -0.35 -0.13 -0.01 0.11 -0.20 -0.01 0.18 22 6 0.03 0.01 0.03 -0.02 0.02 -0.00 -0.01 0.02 -0.01 23 1 -0.08 0.08 -0.04 0.03 0.07 -0.02 0.01 0.02 -0.00 24 1 -0.04 0.07 -0.07 -0.00 -0.00 0.02 0.01 0.04 0.02 25 1 -0.02 -0.13 0.02 0.02 0.10 -0.02 -0.00 0.07 0.00 26 1 0.04 0.29 -0.06 0.01 0.07 0.06 0.02 0.32 0.23 27 1 -0.12 -0.01 0.17 0.05 0.31 0.07 0.02 0.02 -0.05 28 1 -0.07 -0.28 0.16 -0.00 0.06 0.02 0.08 0.06 -0.14 29 1 0.09 0.17 0.01 -0.01 -0.04 -0.07 -0.13 -0.11 0.34 43 44 45 A A A Frequencies -- 1254.5219 1267.4450 1279.7048 Red. masses -- 1.6394 1.4141 1.5624 Frc consts -- 1.5202 1.3384 1.5075 IR Inten -- 5.9991 14.0379 1.6778 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.07 0.03 0.02 0.01 0.03 -0.03 0.04 2 6 -0.04 -0.04 0.02 -0.02 0.01 -0.03 -0.01 0.02 0.00 3 6 -0.00 0.00 -0.07 -0.04 0.04 0.12 -0.11 -0.02 -0.11 4 6 0.04 0.03 -0.04 -0.01 -0.01 -0.05 0.00 0.01 0.02 5 6 -0.06 -0.06 -0.02 -0.02 -0.02 0.01 0.02 0.05 0.01 6 6 0.03 0.04 0.11 0.04 -0.03 -0.02 0.01 -0.03 -0.02 7 6 -0.04 -0.04 -0.09 -0.02 0.00 -0.06 0.07 0.03 0.09 8 6 0.01 -0.00 0.03 0.01 0.00 0.01 -0.03 -0.01 -0.02 9 1 -0.04 0.05 0.09 -0.02 0.03 0.05 0.07 -0.02 -0.12 10 1 -0.03 -0.02 -0.02 -0.02 -0.00 0.01 0.08 0.02 -0.01 11 1 -0.04 0.03 -0.02 -0.01 0.02 -0.01 0.01 -0.01 0.05 12 6 0.01 0.02 0.02 -0.00 -0.00 0.02 -0.01 -0.00 -0.02 13 1 0.06 -0.05 0.00 -0.01 -0.01 -0.01 -0.03 0.03 -0.01 14 1 -0.03 0.00 -0.04 0.04 0.01 -0.01 -0.03 -0.01 -0.00 15 1 0.08 -0.05 0.06 0.07 0.01 0.02 -0.08 0.02 -0.04 16 1 -0.03 -0.08 -0.22 0.00 0.11 0.19 -0.07 0.00 -0.09 17 1 -0.02 0.04 -0.01 0.10 0.06 0.03 -0.03 -0.08 -0.01 18 1 0.41 0.39 0.09 -0.02 -0.01 -0.02 -0.19 -0.15 -0.05 19 1 0.24 -0.23 0.18 -0.32 0.16 -0.20 0.14 -0.13 0.14 20 8 -0.02 0.00 0.02 0.00 -0.01 0.04 0.00 0.00 -0.01 21 1 0.06 -0.00 -0.05 0.40 0.03 -0.34 -0.07 -0.00 0.07 22 6 0.00 0.00 0.04 0.01 -0.01 -0.04 0.04 0.01 0.04 23 1 -0.02 0.09 -0.03 -0.02 -0.15 0.05 -0.11 0.08 -0.05 24 1 -0.02 -0.05 -0.07 0.03 0.07 0.07 -0.04 0.02 -0.12 25 1 0.03 -0.10 -0.03 -0.07 0.07 0.08 -0.01 -0.15 0.02 26 1 -0.02 0.08 0.10 -0.03 -0.37 -0.09 -0.05 -0.48 -0.15 27 1 0.06 0.32 0.11 0.05 0.20 0.00 0.05 0.51 0.17 28 1 -0.00 -0.01 -0.01 0.09 0.16 -0.16 0.12 0.25 -0.23 29 1 -0.17 -0.23 0.36 -0.15 -0.21 0.26 -0.07 -0.15 0.07 46 47 48 A A A Frequencies -- 1302.7657 1318.0730 1333.4980 Red. masses -- 1.9645 1.4950 1.5084 Frc consts -- 1.9644 1.5303 1.5803 IR Inten -- 0.6483 5.4231 2.1089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.06 -0.03 -0.01 0.08 0.01 0.00 0.03 2 6 -0.03 0.03 -0.02 -0.01 -0.11 -0.06 0.01 -0.03 -0.01 3 6 0.07 -0.13 -0.00 0.03 0.05 0.01 -0.03 -0.01 -0.03 4 6 -0.00 0.05 0.02 -0.03 0.03 -0.08 -0.00 0.02 -0.00 5 6 -0.07 -0.03 0.00 0.04 0.04 0.05 -0.06 -0.10 0.02 6 6 0.14 -0.03 -0.05 -0.01 -0.00 -0.03 -0.07 0.04 -0.12 7 6 -0.13 0.04 0.03 -0.02 -0.02 0.00 0.06 -0.02 0.03 8 6 0.04 -0.01 -0.01 0.01 0.01 -0.00 -0.02 0.01 0.00 9 1 -0.05 0.02 0.09 -0.02 -0.02 0.03 0.04 -0.05 -0.07 10 1 -0.07 -0.04 -0.06 -0.04 -0.00 0.03 0.03 0.03 0.01 11 1 -0.03 0.02 -0.09 0.02 -0.01 -0.01 0.03 -0.06 -0.00 12 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 13 1 0.03 0.05 0.09 0.01 -0.00 0.00 -0.01 -0.02 -0.03 14 1 0.00 -0.01 0.10 -0.01 -0.00 0.01 -0.00 0.00 -0.04 15 1 -0.08 0.01 -0.03 -0.00 -0.01 0.00 -0.02 -0.00 -0.00 16 1 -0.21 0.30 0.02 -0.01 0.02 0.01 0.43 -0.03 0.51 17 1 0.38 0.33 0.08 -0.18 -0.24 -0.00 0.38 0.32 0.11 18 1 -0.05 0.01 -0.05 -0.09 -0.07 -0.06 0.23 0.20 0.05 19 1 0.06 -0.14 0.18 -0.09 -0.32 0.21 0.19 -0.01 0.03 20 8 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.00 0.01 21 1 -0.09 -0.00 0.08 0.21 0.02 -0.18 0.06 0.00 -0.05 22 6 -0.02 0.02 0.01 -0.01 -0.01 0.00 0.02 0.00 0.01 23 1 0.07 0.13 -0.04 0.04 -0.01 0.01 -0.05 0.02 -0.02 24 1 -0.02 0.03 -0.00 0.01 -0.02 0.03 -0.02 0.02 -0.04 25 1 0.06 0.12 -0.06 0.01 -0.00 -0.01 -0.01 -0.05 0.01 26 1 0.01 0.04 0.09 0.06 0.47 0.20 0.02 0.06 0.04 27 1 0.01 -0.13 -0.12 0.03 0.40 0.14 -0.02 0.15 0.09 28 1 0.21 0.23 -0.44 0.10 0.14 -0.19 -0.06 0.04 0.11 29 1 0.01 0.04 0.05 0.10 0.16 -0.24 0.07 0.09 -0.13 49 50 51 A A A Frequencies -- 1336.4606 1360.7955 1404.2984 Red. masses -- 1.5697 1.5475 1.2459 Frc consts -- 1.6519 1.6884 1.4476 IR Inten -- 2.6116 6.4423 7.5751 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.07 -0.01 -0.00 0.03 0.00 0.00 0.01 2 6 -0.01 -0.04 0.02 -0.01 -0.08 -0.03 0.00 -0.01 0.00 3 6 0.04 0.02 -0.06 0.01 0.12 -0.03 -0.01 0.02 -0.01 4 6 -0.00 0.01 0.00 -0.00 -0.10 0.09 0.03 -0.00 0.01 5 6 0.02 0.04 0.02 -0.02 -0.01 -0.04 -0.01 -0.00 0.00 6 6 0.00 -0.11 -0.07 0.04 -0.02 0.01 -0.00 -0.00 -0.01 7 6 -0.06 0.03 0.04 -0.03 -0.03 0.01 0.01 -0.00 0.02 8 6 0.02 -0.01 -0.01 0.01 0.01 -0.00 0.03 -0.03 -0.09 9 1 -0.02 0.01 0.03 -0.01 -0.03 0.02 -0.24 0.13 0.23 10 1 -0.05 -0.03 -0.01 -0.05 -0.01 0.02 -0.10 -0.02 0.39 11 1 -0.02 0.03 -0.03 -0.01 -0.01 -0.05 -0.00 0.25 0.31 12 6 0.03 -0.01 -0.01 0.02 0.01 -0.00 -0.08 0.01 -0.06 13 1 -0.02 0.06 0.02 0.01 0.01 -0.01 0.25 -0.15 0.30 14 1 -0.03 -0.03 0.05 -0.08 -0.02 0.01 0.32 0.14 0.21 15 1 -0.08 0.02 -0.04 -0.05 -0.05 0.01 0.36 -0.07 0.05 16 1 -0.15 0.29 0.46 -0.13 0.07 -0.08 0.01 0.00 0.03 17 1 0.02 -0.11 0.02 0.12 0.17 -0.02 0.02 0.04 0.01 18 1 -0.17 -0.16 -0.02 -0.03 -0.05 0.01 0.02 0.03 -0.02 19 1 -0.01 -0.08 0.07 0.26 0.58 -0.46 -0.15 0.00 0.00 20 8 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 -0.01 21 1 -0.05 0.00 0.04 -0.13 -0.01 0.11 -0.08 -0.01 0.06 22 6 -0.02 -0.00 0.02 -0.01 -0.02 0.01 0.00 -0.01 0.01 23 1 0.04 0.05 -0.01 0.01 -0.03 0.01 -0.03 0.03 -0.02 24 1 -0.01 -0.07 -0.02 0.01 -0.07 0.01 -0.03 0.03 -0.05 25 1 0.05 -0.03 -0.06 0.00 -0.03 -0.00 0.03 0.04 -0.00 26 1 0.00 0.15 0.08 0.02 0.23 0.08 -0.01 0.02 -0.05 27 1 0.01 0.12 0.07 0.03 0.32 0.11 0.03 0.05 0.01 28 1 -0.17 -0.22 0.42 0.08 0.07 -0.14 0.01 -0.01 0.00 29 1 -0.17 -0.19 0.37 0.01 0.02 -0.02 -0.01 -0.01 -0.03 52 53 54 A A A Frequencies -- 1409.2351 1421.1478 1429.6085 Red. masses -- 1.2737 1.2862 1.2364 Frc consts -- 1.4903 1.5305 1.4888 IR Inten -- 5.5955 5.3639 6.2249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 2 6 0.00 -0.00 0.00 -0.01 0.02 0.00 0.00 0.02 -0.00 3 6 -0.01 0.04 -0.01 0.03 -0.03 0.00 0.01 -0.02 0.01 4 6 0.01 -0.01 0.01 -0.10 -0.00 -0.03 -0.07 0.00 -0.03 5 6 -0.00 0.00 0.00 0.03 0.01 0.00 0.03 -0.00 0.01 6 6 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 7 6 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 8 6 -0.01 0.01 0.03 -0.02 0.01 0.04 0.02 -0.04 -0.07 9 1 0.07 -0.06 -0.08 0.14 -0.02 -0.14 -0.18 0.18 0.18 10 1 0.07 0.02 -0.14 0.08 0.02 -0.16 -0.10 -0.03 0.38 11 1 0.03 -0.13 -0.09 -0.02 -0.13 -0.19 -0.06 0.26 0.21 12 6 -0.01 0.00 -0.00 -0.07 0.00 -0.04 0.05 -0.01 0.03 13 1 0.04 -0.05 0.03 0.20 -0.14 0.23 -0.15 0.09 -0.19 14 1 0.05 0.02 -0.00 0.29 0.12 0.15 -0.19 -0.09 -0.13 15 1 0.03 -0.00 0.01 0.29 -0.05 0.05 -0.23 0.05 -0.04 16 1 0.00 -0.01 -0.00 -0.04 0.02 0.00 0.03 -0.03 -0.01 17 1 0.00 -0.02 0.00 -0.07 -0.02 -0.02 -0.11 0.03 -0.01 18 1 0.01 0.01 0.02 -0.10 -0.11 -0.05 -0.05 -0.04 -0.10 19 1 -0.11 -0.01 0.00 0.62 0.07 -0.07 0.48 0.05 -0.06 20 8 0.00 -0.00 -0.01 -0.00 0.01 0.04 -0.00 0.01 0.03 21 1 -0.03 -0.00 0.02 0.22 0.03 -0.18 0.18 0.02 -0.14 22 6 0.00 -0.14 0.03 -0.01 0.01 -0.00 0.00 -0.03 0.01 23 1 0.06 0.42 -0.30 0.05 -0.01 0.03 0.00 0.13 -0.09 24 1 -0.23 0.52 -0.04 -0.00 -0.00 0.01 -0.07 0.15 -0.02 25 1 0.20 0.50 0.01 0.02 -0.02 -0.04 0.06 0.17 0.01 26 1 -0.00 -0.01 -0.00 -0.00 -0.02 0.02 0.02 -0.08 0.06 27 1 -0.00 0.01 0.02 -0.02 -0.08 -0.03 -0.07 -0.08 0.01 28 1 -0.01 -0.01 0.01 0.01 -0.04 0.01 -0.02 0.00 0.02 29 1 -0.00 -0.01 0.01 -0.04 -0.04 0.01 0.01 0.00 -0.00 55 56 57 A A A Frequencies -- 1484.6465 1487.8048 1495.0995 Red. masses -- 1.0639 1.0558 1.0496 Frc consts -- 1.3817 1.3770 1.3824 IR Inten -- 0.0126 2.6755 3.8016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.01 -0.01 -0.01 0.03 0.00 0.00 -0.00 3 6 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.03 -0.00 0.01 4 6 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.01 0.02 -0.03 0.01 -0.01 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 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 8 6 0.02 0.02 -0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.01 9 1 -0.03 -0.33 0.02 -0.15 -0.01 0.14 -0.12 -0.06 0.12 10 1 -0.31 -0.10 -0.15 0.22 0.08 -0.06 0.11 0.04 -0.06 11 1 -0.01 0.15 0.16 0.19 -0.21 0.13 0.14 -0.11 0.14 12 6 -0.01 -0.02 0.02 0.01 -0.03 -0.02 0.01 -0.00 0.00 13 1 0.09 -0.03 0.18 -0.13 0.38 0.30 -0.02 0.04 0.01 14 1 0.06 0.00 -0.34 -0.30 -0.12 0.06 -0.04 -0.02 -0.02 15 1 0.01 0.35 -0.10 0.30 0.19 -0.03 0.00 0.03 -0.01 16 1 0.00 -0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 0.00 17 1 0.22 -0.25 0.01 -0.07 0.07 -0.00 -0.03 0.04 -0.00 18 1 0.01 -0.08 0.32 -0.01 0.02 -0.10 0.00 0.01 -0.04 19 1 0.08 0.01 -0.01 0.07 0.01 -0.01 -0.00 0.02 -0.02 20 8 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.00 -0.02 0.02 -0.00 -0.01 0.00 0.00 -0.00 22 6 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.04 0.01 0.02 23 1 -0.03 -0.04 0.02 0.00 0.13 -0.10 0.54 -0.16 0.23 24 1 -0.04 -0.00 -0.08 0.10 -0.01 0.20 -0.15 0.32 -0.03 25 1 0.05 0.04 -0.04 -0.16 -0.02 0.16 0.32 -0.28 -0.46 26 1 -0.03 0.04 -0.10 -0.08 0.11 -0.24 -0.00 -0.03 -0.03 27 1 0.09 0.01 -0.06 0.22 0.03 -0.13 0.00 0.02 0.00 28 1 -0.14 0.23 0.05 -0.05 0.08 0.02 0.01 -0.00 -0.01 29 1 0.17 0.15 0.16 0.05 0.05 0.07 -0.01 -0.01 -0.01 58 59 60 A A A Frequencies -- 1499.5377 1501.1397 1507.6898 Red. masses -- 1.0685 1.0601 1.0531 Frc consts -- 1.4156 1.4075 1.4104 IR Inten -- 11.4221 6.2440 1.3768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.00 -0.03 -0.02 0.00 0.01 0.01 2 6 0.00 0.01 -0.01 -0.01 -0.02 0.03 0.01 0.01 -0.00 3 6 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.03 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.03 0.03 -0.04 0.01 -0.01 0.01 0.01 -0.01 0.01 6 6 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 7 6 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.01 0.01 8 6 -0.01 -0.01 -0.01 0.00 -0.03 0.01 0.01 0.02 -0.00 9 1 -0.04 0.10 0.04 0.16 0.33 -0.15 -0.05 -0.25 0.05 10 1 0.08 0.03 0.07 0.05 0.02 0.23 -0.17 -0.06 -0.14 11 1 0.02 -0.02 0.02 -0.19 0.08 -0.27 0.05 0.05 0.15 12 6 0.01 0.02 -0.02 -0.00 0.01 0.01 -0.01 0.00 0.02 13 1 -0.09 0.04 -0.14 0.08 -0.17 -0.09 0.12 -0.19 -0.04 14 1 -0.06 -0.01 0.29 0.13 0.05 -0.10 0.18 0.06 -0.20 15 1 0.03 -0.29 0.09 -0.14 -0.02 -0.01 -0.13 0.10 -0.04 16 1 0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.00 -0.00 0.00 17 1 0.35 -0.37 0.02 -0.06 0.07 -0.00 -0.12 0.13 -0.00 18 1 0.03 -0.11 0.50 -0.01 0.01 -0.09 -0.01 0.04 -0.16 19 1 0.05 -0.00 -0.00 -0.04 -0.00 0.01 0.01 -0.00 0.01 20 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 22 6 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.04 23 1 0.21 0.14 -0.06 0.20 0.06 -0.00 0.27 0.23 -0.12 24 1 0.09 0.10 0.30 0.04 0.10 0.18 0.18 0.10 0.50 25 1 -0.13 -0.12 0.08 -0.04 -0.12 -0.01 -0.26 -0.20 0.19 26 1 0.02 -0.04 0.07 -0.10 0.13 -0.31 0.03 -0.05 0.08 27 1 -0.07 -0.02 0.04 0.30 0.06 -0.17 -0.08 0.00 0.06 28 1 -0.03 0.05 0.00 -0.17 0.26 0.07 0.08 -0.13 -0.02 29 1 0.03 0.03 0.02 0.19 0.17 0.20 -0.09 -0.08 -0.08 61 62 63 A A A Frequencies -- 1511.9455 1521.6404 1527.1571 Red. masses -- 1.0679 1.0627 1.0831 Frc consts -- 1.4383 1.4498 1.4882 IR Inten -- 1.8139 8.3896 7.6200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 2 6 0.01 0.00 -0.02 0.01 0.01 -0.04 0.01 0.01 -0.03 3 6 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.02 6 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 7 6 -0.04 0.01 0.01 -0.01 -0.03 0.01 0.01 0.01 -0.01 8 6 -0.03 0.00 -0.03 -0.00 -0.02 0.01 0.01 0.01 0.01 9 1 -0.23 0.15 0.23 0.14 0.30 -0.13 0.02 -0.19 -0.02 10 1 0.46 0.15 -0.02 0.07 0.03 0.22 -0.16 -0.05 -0.11 11 1 0.28 -0.35 0.11 -0.15 0.04 -0.25 -0.02 0.07 0.06 12 6 -0.00 0.01 0.02 -0.01 -0.03 -0.00 -0.00 0.01 -0.02 13 1 0.15 -0.25 -0.08 0.04 0.16 0.33 -0.08 0.08 -0.04 14 1 0.23 0.07 -0.21 -0.09 -0.05 -0.24 -0.07 -0.01 0.27 15 1 -0.20 0.07 -0.04 0.19 0.38 -0.10 0.12 -0.22 0.08 16 1 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 17 1 0.01 -0.04 -0.00 0.04 -0.03 0.00 -0.17 0.16 -0.01 18 1 -0.00 -0.01 0.03 0.02 0.00 0.05 -0.02 0.04 -0.23 19 1 0.02 0.02 -0.02 -0.07 -0.00 0.01 -0.03 0.00 0.00 20 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.00 0.00 0.00 -0.03 0.00 0.02 -0.02 -0.00 0.01 22 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 23 1 -0.14 -0.02 -0.01 0.12 0.02 0.01 0.02 0.01 -0.00 24 1 0.02 -0.10 -0.05 0.02 0.05 0.10 0.01 0.01 0.03 25 1 -0.04 0.05 0.06 -0.02 -0.08 -0.02 -0.01 -0.02 0.01 26 1 0.05 -0.05 0.15 0.11 -0.14 0.34 0.09 -0.11 0.26 27 1 -0.14 -0.02 0.08 -0.33 -0.03 0.20 -0.25 -0.03 0.15 28 1 -0.11 0.16 0.05 -0.00 0.01 -0.00 -0.27 0.39 0.11 29 1 0.12 0.10 0.13 0.01 0.00 0.00 0.28 0.24 0.30 64 65 66 A A A Frequencies -- 3008.7519 3019.2422 3022.5984 Red. masses -- 1.0833 1.0373 1.0409 Frc consts -- 5.7779 5.5713 5.6028 IR Inten -- 25.4421 29.5907 13.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.05 -0.06 -0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 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 0.01 0.01 -0.03 0.01 0.02 9 1 -0.06 0.00 -0.05 -0.06 0.00 -0.05 -0.16 0.01 -0.13 10 1 0.01 -0.03 0.00 0.04 -0.14 0.01 0.12 -0.39 0.04 11 1 0.03 0.02 -0.01 0.10 0.07 -0.04 0.35 0.25 -0.16 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.01 0.00 13 1 -0.00 0.00 -0.00 0.03 0.03 -0.02 -0.38 -0.31 0.21 14 1 -0.00 0.00 -0.00 0.02 -0.06 0.00 -0.15 0.45 -0.01 15 1 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.05 -0.07 -0.22 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 0.02 0.00 -0.15 0.01 -0.00 -0.03 -0.01 -0.00 0.04 18 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 19 1 -0.03 0.61 0.75 -0.00 0.10 0.12 0.00 -0.03 -0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.01 0.00 0.01 -0.05 0.00 -0.00 0.00 -0.00 23 1 0.02 -0.07 -0.12 -0.11 0.33 0.53 0.00 -0.01 -0.02 24 1 -0.07 -0.02 0.03 0.41 0.12 -0.18 -0.03 -0.01 0.01 25 1 0.06 -0.02 0.06 -0.39 0.11 -0.37 0.04 -0.01 0.04 26 1 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 27 1 0.01 -0.01 0.01 0.03 -0.02 0.04 0.01 -0.00 0.01 28 1 0.01 0.00 0.01 0.00 -0.00 0.00 0.02 0.01 0.01 29 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 67 68 69 A A A Frequencies -- 3029.2885 3041.8867 3043.8133 Red. masses -- 1.0410 1.0640 1.0606 Frc consts -- 5.6286 5.8007 5.7895 IR Inten -- 62.4539 23.8254 33.0688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.05 -0.03 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 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 -0.00 -0.00 5 6 0.00 -0.00 0.01 -0.02 0.03 -0.04 -0.01 0.02 -0.02 6 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 0.01 0.01 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.03 -0.01 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 9 1 0.19 -0.01 0.16 -0.02 0.00 -0.02 -0.00 0.00 -0.00 10 1 -0.13 0.43 -0.04 -0.01 0.03 -0.00 -0.01 0.03 -0.00 11 1 -0.39 -0.27 0.18 -0.05 -0.03 0.02 -0.02 -0.02 0.01 12 6 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.34 -0.27 0.18 -0.02 -0.01 0.01 0.01 0.01 -0.01 14 1 -0.12 0.38 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 15 1 0.04 -0.07 -0.20 -0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.03 0.04 -0.02 0.22 0.28 -0.14 -0.08 -0.10 0.05 17 1 0.01 0.00 -0.08 -0.11 -0.02 0.64 -0.05 -0.01 0.28 18 1 -0.03 0.03 0.01 0.38 -0.35 -0.15 0.22 -0.21 -0.08 19 1 -0.00 0.04 0.05 -0.00 0.07 0.08 -0.00 0.03 0.04 20 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.02 0.06 0.10 -0.00 0.00 0.00 -0.00 0.01 0.02 24 1 0.09 0.03 -0.04 0.01 0.00 -0.00 0.01 0.00 -0.00 25 1 -0.08 0.02 -0.07 -0.01 0.00 -0.01 -0.00 0.00 -0.00 26 1 -0.02 -0.00 0.00 -0.04 0.00 0.01 0.09 -0.00 -0.02 27 1 0.03 -0.02 0.04 0.07 -0.04 0.10 -0.13 0.08 -0.18 28 1 0.02 0.01 0.02 -0.22 -0.08 -0.15 0.49 0.19 0.34 29 1 -0.02 0.01 0.00 0.12 -0.11 -0.01 -0.43 0.38 0.03 70 71 72 A A A Frequencies -- 3054.2836 3064.2015 3067.3961 Red. masses -- 1.0716 1.0827 1.1010 Frc consts -- 5.8897 5.9896 6.1035 IR Inten -- 39.5332 50.3956 1.9478 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 0.01 -0.02 -0.01 0.00 -0.00 0.00 2 6 -0.02 0.02 -0.06 -0.01 0.01 -0.01 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 6 6 0.01 0.02 -0.01 -0.04 -0.05 0.03 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 -0.00 0.01 0.00 0.02 0.06 -0.01 9 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.02 10 1 -0.00 0.01 -0.00 0.03 -0.08 0.01 0.15 -0.44 0.04 11 1 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.35 -0.23 0.16 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.06 0.02 13 1 0.03 0.03 -0.02 0.02 0.02 -0.01 0.34 0.25 -0.18 14 1 0.01 -0.02 0.00 0.02 -0.06 0.00 -0.17 0.48 -0.01 15 1 0.01 -0.01 -0.04 -0.00 0.00 0.00 0.00 -0.02 -0.02 16 1 -0.17 -0.21 0.11 0.49 0.60 -0.32 -0.01 -0.02 0.01 17 1 -0.00 0.00 0.02 0.03 0.00 -0.17 0.00 0.00 -0.02 18 1 0.04 -0.04 -0.01 -0.18 0.16 0.06 0.02 -0.02 -0.01 19 1 -0.00 -0.02 -0.02 -0.00 -0.02 -0.03 -0.00 -0.00 0.00 20 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.03 23 1 0.02 -0.04 -0.07 0.00 -0.01 -0.02 -0.04 0.11 0.17 24 1 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.05 -0.02 0.01 25 1 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.16 -0.05 0.14 26 1 -0.26 0.00 0.05 -0.01 0.00 -0.00 0.00 0.00 -0.00 27 1 0.49 -0.29 0.66 0.10 -0.06 0.14 0.01 -0.00 0.01 28 1 0.03 0.01 0.02 0.10 0.04 0.07 -0.03 -0.01 -0.02 29 1 -0.19 0.17 0.01 -0.28 0.25 0.02 -0.02 0.02 0.00 73 74 75 A A A Frequencies -- 3074.4754 3074.5035 3075.9227 Red. masses -- 1.1038 1.0996 1.0998 Frc consts -- 6.1473 6.1241 6.1310 IR Inten -- 15.6262 66.1002 39.1961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.03 0.01 -0.00 0.00 -0.01 0.00 -0.00 2 6 0.01 0.00 -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 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.02 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.01 -0.01 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 -0.02 -0.05 0.01 -0.01 -0.04 0.01 9 1 -0.04 0.00 -0.03 0.02 -0.01 0.03 0.01 -0.01 0.02 10 1 0.00 -0.00 0.00 -0.14 0.42 -0.03 -0.10 0.31 -0.03 11 1 -0.01 -0.01 0.01 0.33 0.22 -0.15 0.22 0.14 -0.10 12 6 -0.01 -0.01 0.01 -0.01 -0.06 0.02 -0.00 -0.00 0.00 13 1 0.09 0.07 -0.05 0.33 0.25 -0.18 0.03 0.02 -0.01 14 1 -0.03 0.08 0.00 -0.18 0.49 -0.01 -0.00 0.00 -0.00 15 1 0.01 -0.03 -0.07 -0.00 -0.02 -0.01 0.00 -0.00 -0.01 16 1 0.06 0.07 -0.04 0.03 0.04 -0.02 0.03 0.03 -0.02 17 1 -0.04 -0.02 0.29 0.01 0.00 -0.04 -0.00 -0.00 0.02 18 1 -0.22 0.21 0.07 0.02 -0.02 -0.01 -0.01 0.01 0.00 19 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.00 0.02 0.03 20 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 21 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.00 0.02 -0.01 0.00 0.03 -0.01 -0.01 -0.08 23 1 0.02 -0.07 -0.11 0.04 -0.11 -0.18 -0.11 0.34 0.53 24 1 0.06 0.02 -0.02 0.18 0.06 -0.07 -0.20 -0.07 0.06 25 1 -0.07 0.02 -0.06 -0.10 0.03 -0.09 0.41 -0.13 0.37 26 1 -0.22 -0.00 0.06 0.04 0.00 -0.01 -0.08 0.00 0.02 27 1 0.06 -0.03 0.07 -0.02 0.01 -0.03 0.04 -0.02 0.06 28 1 0.47 0.20 0.34 -0.07 -0.03 -0.05 0.08 0.03 0.06 29 1 0.40 -0.37 -0.04 -0.07 0.07 0.01 0.06 -0.06 -0.01 76 77 78 A A A Frequencies -- 3081.5520 3084.4240 3111.4174 Red. masses -- 1.1042 1.1007 1.0968 Frc consts -- 6.1777 6.1695 6.2558 IR Inten -- 36.9906 21.8835 21.5289 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.00 2 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.08 0.01 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 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.05 -0.03 -0.06 -0.01 0.00 0.01 -0.00 0.00 0.00 6 6 0.01 0.01 -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 0.01 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.01 9 1 -0.06 0.00 -0.05 -0.01 0.00 -0.01 -0.13 0.01 -0.12 10 1 -0.01 0.03 -0.00 0.02 -0.05 0.00 -0.01 0.05 -0.00 11 1 -0.02 -0.02 0.01 -0.03 -0.02 0.01 -0.02 -0.02 0.01 12 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.02 13 1 -0.02 -0.01 0.01 -0.05 -0.04 0.03 0.03 0.03 -0.01 14 1 0.00 0.00 -0.00 0.03 -0.09 0.00 0.02 -0.05 0.01 15 1 -0.00 0.01 0.02 -0.00 0.01 0.02 0.04 -0.06 -0.20 16 1 -0.08 -0.10 0.05 0.02 0.02 -0.01 0.00 0.00 -0.00 17 1 -0.08 -0.03 0.57 0.01 0.00 -0.08 0.01 0.00 -0.04 18 1 -0.46 0.44 0.15 0.06 -0.05 -0.02 0.03 -0.03 -0.01 19 1 -0.00 0.06 0.07 0.00 -0.01 -0.01 0.00 -0.01 -0.01 20 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.01 -0.00 -0.00 -0.09 -0.00 0.01 -0.00 -0.00 -0.00 23 1 -0.01 0.01 0.02 0.01 -0.08 -0.13 -0.00 0.00 0.01 24 1 0.08 0.03 -0.04 0.71 0.24 -0.31 0.02 0.01 -0.01 25 1 0.07 -0.02 0.06 0.36 -0.12 0.36 0.02 -0.01 0.02 26 1 0.14 0.00 -0.04 -0.06 -0.00 0.01 0.85 0.01 -0.24 27 1 -0.02 0.01 -0.03 0.01 -0.00 0.01 0.14 -0.09 0.22 28 1 -0.21 -0.09 -0.15 0.02 0.01 0.02 0.09 0.04 0.07 29 1 -0.21 0.20 0.02 0.01 -0.01 -0.00 0.12 -0.11 -0.01 79 80 81 A A A Frequencies -- 3113.5177 3120.2419 3839.3510 Red. masses -- 1.0952 1.0951 1.0667 Frc consts -- 6.2551 6.2816 9.2642 IR Inten -- 37.9474 23.8712 34.6319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.02 0.00 0.00 -0.02 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 -0.01 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 -0.07 0.01 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.68 -0.04 0.61 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.06 -0.23 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 11 1 0.14 0.11 -0.08 -0.01 -0.00 0.00 0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.03 -0.03 -0.08 -0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.14 -0.12 0.06 0.00 0.00 -0.00 14 1 0.01 -0.01 0.00 -0.07 0.21 -0.02 0.00 -0.00 0.00 15 1 0.00 -0.01 -0.02 -0.15 0.28 0.86 -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 -0.02 -0.00 0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 -0.02 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 1 -0.00 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.04 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.69 -0.10 0.72 22 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -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 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 0.16 0.00 -0.05 0.17 0.00 -0.05 -0.00 0.00 0.00 27 1 0.03 -0.02 0.05 0.07 -0.04 0.10 -0.00 -0.00 0.00 28 1 0.02 0.01 0.02 0.09 0.03 0.06 0.00 -0.00 0.00 29 1 0.03 -0.03 -0.00 0.04 -0.04 -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 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 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 -- 1220.240233 1626.057896 1731.977659 X 0.999644 -0.026011 0.005990 Y 0.025932 0.999579 0.013045 Z -0.006326 -0.012885 0.999897 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07098 0.05327 0.05001 Rotational constants (GHZ): 1.47900 1.10989 1.04201 Zero-point vibrational energy 692075.1 (Joules/Mol) 165.40993 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 163.73 264.24 309.44 316.80 325.56 (Kelvin) 331.56 339.92 362.77 441.71 477.37 514.39 559.93 617.03 660.11 714.11 753.21 836.05 854.83 929.13 1070.18 1107.22 1201.23 1209.62 1274.99 1328.95 1351.90 1365.47 1370.73 1378.92 1413.93 1447.95 1477.40 1506.15 1544.63 1588.11 1616.76 1658.96 1673.55 1708.81 1736.13 1757.04 1782.39 1804.98 1823.57 1841.21 1874.39 1896.41 1918.61 1922.87 1957.88 2020.47 2027.57 2044.71 2056.89 2136.08 2140.62 2151.11 2157.50 2159.81 2169.23 2175.35 2189.30 2197.24 4328.92 4344.02 4348.84 4358.47 4376.60 4379.37 4394.43 4408.70 4413.30 4423.48 4423.52 4425.57 4433.67 4437.80 4476.64 4479.66 4489.33 5523.97 Zero-point correction= 0.263597 (Hartree/Particle) Thermal correction to Energy= 0.274809 Thermal correction to Enthalpy= 0.275753 Thermal correction to Gibbs Free Energy= 0.228639 Sum of electronic and zero-point Energies= -466.997409 Sum of electronic and thermal Energies= -466.986197 Sum of electronic and thermal Enthalpies= -466.985253 Sum of electronic and thermal Free Energies= -467.032367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 172.445 46.246 99.160 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.008 Rotational 0.889 2.981 29.620 Vibrational 170.668 40.285 28.533 Vibration 1 0.607 1.938 3.203 Vibration 2 0.631 1.862 2.291 Vibration 3 0.645 1.818 2.000 Vibration 4 0.647 1.810 1.958 Vibration 5 0.650 1.801 1.908 Vibration 6 0.652 1.794 1.875 Vibration 7 0.655 1.785 1.831 Vibration 8 0.664 1.759 1.716 Vibration 9 0.697 1.660 1.378 Vibration 10 0.714 1.612 1.251 Vibration 11 0.733 1.560 1.133 Vibration 12 0.757 1.493 1.003 Vibration 13 0.790 1.407 0.862 Vibration 14 0.817 1.341 0.770 Vibration 15 0.852 1.258 0.667 Vibration 16 0.878 1.198 0.602 Vibration 17 0.938 1.072 0.483 Vibration 18 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.681454-105 -105.166564 -242.154962 Total V=0 0.120160D+17 16.079761 37.025018 Vib (Bot) 0.136527-118 -118.864780 -273.696271 Vib (Bot) 1 0.179826D+01 0.254853 0.586820 Vib (Bot) 2 0.109222D+01 0.038311 0.088213 Vib (Bot) 3 0.921587D+00 -0.035464 -0.081658 Vib (Bot) 4 0.898268D+00 -0.046594 -0.107286 Vib (Bot) 5 0.871833D+00 -0.059567 -0.137157 Vib (Bot) 6 0.854522D+00 -0.068277 -0.157213 Vib (Bot) 7 0.831366D+00 -0.080208 -0.184685 Vib (Bot) 8 0.773277D+00 -0.111665 -0.257117 Vib (Bot) 9 0.616999D+00 -0.209715 -0.482888 Vib (Bot) 10 0.562520D+00 -0.249862 -0.575329 Vib (Bot) 11 0.513515D+00 -0.289447 -0.666477 Vib (Bot) 12 0.461585D+00 -0.335748 -0.773089 Vib (Bot) 13 0.406648D+00 -0.390781 -0.899806 Vib (Bot) 14 0.371088D+00 -0.430523 -0.991316 Vib (Bot) 15 0.332210D+00 -0.478588 -1.101989 Vib (Bot) 16 0.307338D+00 -0.512384 -1.179808 Vib (Bot) 17 0.261951D+00 -0.581780 -1.339598 Vib (Bot) 18 0.252835D+00 -0.597162 -1.375017 Vib (V=0) 0.240738D+03 2.381545 5.483709 Vib (V=0) 1 0.236648D+01 0.374103 0.861403 Vib (V=0) 2 0.170123D+01 0.230762 0.531350 Vib (V=0) 3 0.154849D+01 0.189907 0.437278 Vib (V=0) 4 0.152805D+01 0.184137 0.423992 Vib (V=0) 5 0.150503D+01 0.177546 0.408815 Vib (V=0) 6 0.149005D+01 0.173202 0.398813 Vib (V=0) 7 0.147014D+01 0.167358 0.385357 Vib (V=0) 8 0.142085D+01 0.152547 0.351253 Vib (V=0) 9 0.129416D+01 0.111988 0.257861 Vib (V=0) 10 0.125261D+01 0.097817 0.225233 Vib (V=0) 11 0.121673D+01 0.085193 0.196164 Vib (V=0) 12 0.118049D+01 0.072061 0.165926 Vib (V=0) 13 0.114449D+01 0.058611 0.134956 Vib (V=0) 14 0.112266D+01 0.050248 0.115701 Vib (V=0) 15 0.110030D+01 0.041512 0.095585 Vib (V=0) 16 0.108690D+01 0.036191 0.083333 Vib (V=0) 17 0.106446D+01 0.027131 0.062470 Vib (V=0) 18 0.106029D+01 0.025425 0.058543 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.752158D+08 7.876309 18.135872 Rotational 0.663602D+06 5.821907 13.405437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005852 -0.000000529 -0.000003258 2 6 -0.000004651 0.000000858 0.000002371 3 6 0.000000343 0.000001719 0.000008649 4 6 0.000007792 -0.000021123 -0.000012709 5 6 -0.000001814 0.000001007 0.000006347 6 6 0.000000209 0.000004125 0.000017650 7 6 0.000001345 -0.000003094 -0.000020111 8 6 -0.000003195 -0.000000333 -0.000000203 9 1 0.000000087 -0.000002034 -0.000001040 10 1 0.000001191 0.000000670 -0.000003238 11 1 -0.000000753 0.000001719 -0.000001406 12 6 0.000000470 0.000001052 0.000002398 13 1 -0.000004045 -0.000000039 0.000000946 14 1 0.000000073 0.000001855 -0.000000850 15 1 0.000000604 -0.000001391 -0.000001585 16 1 -0.000002953 -0.000000653 -0.000002033 17 1 -0.000000464 0.000001768 -0.000004626 18 1 0.000003561 -0.000000692 0.000000295 19 1 0.000004121 0.000000826 0.000003790 20 8 -0.000005258 0.000021480 0.000008969 21 1 -0.000002169 -0.000004855 0.000000796 22 6 0.000000016 0.000002856 -0.000012163 23 1 0.000001585 -0.000003434 0.000001283 24 1 0.000002943 -0.000000724 0.000001476 25 1 0.000001732 0.000001599 0.000004307 26 1 -0.000001166 -0.000003028 0.000001518 27 1 0.000001895 0.000003078 -0.000000256 28 1 -0.000004847 -0.000000196 0.000000271 29 1 -0.000002502 -0.000002485 0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021480 RMS 0.000005500 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021064 RMS 0.000002324 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 --- 0.00110 0.00183 0.00228 0.00245 0.00377 Eigenvalues --- 0.00764 0.01896 0.02136 0.02231 0.02787 Eigenvalues --- 0.03001 0.03550 0.03902 0.03987 0.04046 Eigenvalues --- 0.04215 0.04318 0.04422 0.04444 0.04476 Eigenvalues --- 0.04501 0.04613 0.04818 0.05111 0.05212 Eigenvalues --- 0.05570 0.05607 0.05830 0.05885 0.06018 Eigenvalues --- 0.06103 0.06620 0.07583 0.07697 0.08297 Eigenvalues --- 0.08814 0.09804 0.10195 0.11392 0.11670 Eigenvalues --- 0.12037 0.12172 0.12551 0.14348 0.14383 Eigenvalues --- 0.14709 0.14832 0.15051 0.15823 0.16039 Eigenvalues --- 0.18985 0.19198 0.20540 0.21607 0.22604 Eigenvalues --- 0.23986 0.24266 0.24559 0.26079 0.27282 Eigenvalues --- 0.28891 0.30213 0.31303 0.32701 0.32715 Eigenvalues --- 0.32857 0.32893 0.32942 0.33045 0.33139 Eigenvalues --- 0.33215 0.33264 0.33580 0.33618 0.33760 Eigenvalues --- 0.34099 0.34404 0.34618 0.34848 0.35122 Eigenvalues --- 0.53006 Angle between quadratic step and forces= 76.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013860 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94224 0.00000 0.00000 0.00000 0.00000 2.94224 R2 2.91675 -0.00000 0.00000 -0.00002 -0.00002 2.91673 R3 2.06232 0.00000 0.00000 0.00001 0.00001 2.06233 R4 2.06272 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R5 2.93334 0.00000 0.00000 0.00001 0.00001 2.93336 R6 2.05682 -0.00000 0.00000 -0.00001 -0.00001 2.05681 R7 2.06259 -0.00000 0.00000 -0.00001 -0.00001 2.06258 R8 2.92763 -0.00000 0.00000 -0.00001 -0.00001 2.92761 R9 2.97558 0.00000 0.00000 0.00006 0.00006 2.97564 R10 2.87222 -0.00000 0.00000 -0.00003 -0.00003 2.87220 R11 2.94359 -0.00000 0.00000 -0.00003 -0.00003 2.94356 R12 2.06794 0.00000 0.00000 0.00001 0.00001 2.06795 R13 2.70468 0.00002 0.00000 0.00008 0.00008 2.70476 R14 2.91666 0.00000 0.00000 -0.00000 -0.00000 2.91666 R15 2.06320 0.00000 0.00000 0.00001 0.00001 2.06321 R16 2.06326 -0.00000 0.00000 -0.00001 -0.00001 2.06326 R17 2.94670 -0.00001 0.00000 -0.00005 -0.00005 2.94665 R18 2.06362 0.00000 0.00000 0.00001 0.00001 2.06363 R19 2.90734 -0.00000 0.00000 -0.00001 -0.00001 2.90733 R20 2.90331 -0.00000 0.00000 -0.00001 -0.00001 2.90330 R21 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05784 R22 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R23 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06682 R24 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R25 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R26 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R27 1.81877 -0.00001 0.00000 -0.00001 -0.00001 1.81876 R28 2.06702 0.00000 0.00000 0.00000 0.00000 2.06703 R29 2.06458 0.00000 0.00000 0.00000 0.00000 2.06459 R30 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A1 1.79444 0.00000 0.00000 -0.00000 -0.00000 1.79444 A2 1.95025 0.00000 0.00000 -0.00000 -0.00000 1.95024 A3 1.96149 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A4 1.94777 0.00000 0.00000 0.00002 0.00002 1.94779 A5 1.94441 0.00000 0.00000 0.00002 0.00002 1.94443 A6 1.86725 -0.00000 0.00000 -0.00003 -0.00003 1.86723 A7 1.81620 -0.00000 0.00000 -0.00001 -0.00001 1.81619 A8 1.96631 0.00000 0.00000 0.00001 0.00001 1.96632 A9 1.95001 0.00000 0.00000 -0.00001 -0.00001 1.95000 A10 1.93563 0.00000 0.00000 0.00004 0.00004 1.93566 A11 1.92527 0.00000 0.00000 -0.00002 -0.00002 1.92525 A12 1.87137 -0.00000 0.00000 -0.00001 -0.00001 1.87136 A13 1.86005 0.00000 0.00000 0.00002 0.00002 1.86007 A14 1.77817 -0.00000 0.00000 -0.00002 -0.00002 1.77815 A15 1.99225 -0.00000 0.00000 0.00002 0.00002 1.99226 A16 1.76340 -0.00000 0.00000 -0.00001 -0.00001 1.76338 A17 1.98197 -0.00000 0.00000 -0.00003 -0.00003 1.98194 A18 2.05982 0.00000 0.00000 0.00003 0.00003 2.05984 A19 1.80953 0.00000 0.00000 0.00001 0.00001 1.80954 A20 1.90852 -0.00000 0.00000 0.00001 0.00001 1.90853 A21 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A22 1.93559 0.00000 0.00000 0.00005 0.00005 1.93563 A23 1.99842 -0.00000 0.00000 -0.00002 -0.00002 1.99840 A24 1.88577 -0.00000 0.00000 -0.00004 -0.00004 1.88573 A25 1.80101 -0.00000 0.00000 -0.00001 -0.00001 1.80101 A26 1.94736 0.00000 0.00000 0.00004 0.00004 1.94740 A27 1.92766 -0.00000 0.00000 0.00001 0.00001 1.92767 A28 1.95941 -0.00000 0.00000 -0.00001 -0.00001 1.95939 A29 1.95271 0.00000 0.00000 0.00001 0.00001 1.95271 A30 1.87653 -0.00000 0.00000 -0.00003 -0.00003 1.87649 A31 1.86626 0.00000 0.00000 0.00003 0.00003 1.86630 A32 1.79322 0.00000 0.00000 0.00002 0.00002 1.79323 A33 1.99122 -0.00000 0.00000 -0.00003 -0.00003 1.99119 A34 1.78876 0.00000 0.00000 0.00000 0.00000 1.78876 A35 1.99023 -0.00000 0.00000 -0.00001 -0.00001 1.99023 A36 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A37 1.62627 -0.00000 0.00000 -0.00002 -0.00002 1.62625 A38 2.00920 0.00000 0.00000 -0.00001 -0.00001 2.00919 A39 1.99076 -0.00000 0.00000 -0.00004 -0.00004 1.99072 A40 1.98860 -0.00000 0.00000 -0.00000 -0.00000 1.98860 A41 1.98873 0.00000 0.00000 0.00006 0.00006 1.98879 A42 1.85944 0.00000 0.00000 0.00000 0.00000 1.85944 A43 1.99412 0.00000 0.00000 0.00001 0.00001 1.99412 A44 1.93083 0.00000 0.00000 0.00002 0.00002 1.93085 A45 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A46 1.87575 -0.00000 0.00000 -0.00002 -0.00002 1.87573 A47 1.87131 -0.00000 0.00000 -0.00001 -0.00001 1.87130 A48 1.86872 -0.00000 0.00000 0.00000 0.00000 1.86872 A49 1.91962 0.00000 0.00000 0.00003 0.00003 1.91965 A50 1.93016 -0.00000 0.00000 -0.00003 -0.00003 1.93013 A51 1.98697 0.00000 0.00000 0.00002 0.00002 1.98698 A52 1.86958 0.00000 0.00000 0.00001 0.00001 1.86958 A53 1.87662 -0.00000 0.00000 -0.00003 -0.00003 1.87659 A54 1.87632 0.00000 0.00000 0.00001 0.00001 1.87633 A55 1.89500 0.00000 0.00000 -0.00002 -0.00002 1.89498 A56 1.94905 0.00000 0.00000 0.00002 0.00002 1.94907 A57 1.92710 0.00000 0.00000 -0.00001 -0.00001 1.92709 A58 1.94450 0.00001 0.00000 0.00005 0.00005 1.94456 A59 1.87690 -0.00000 0.00000 -0.00001 -0.00001 1.87689 A60 1.88401 -0.00000 0.00000 -0.00003 -0.00003 1.88398 A61 1.87940 -0.00000 0.00000 -0.00003 -0.00003 1.87937 D1 -0.02229 -0.00000 0.00000 0.00001 0.00001 -0.02227 D2 2.07574 0.00000 0.00000 0.00006 0.00006 2.07580 D3 -2.09943 0.00000 0.00000 0.00005 0.00005 -2.09938 D4 2.06879 0.00000 0.00000 0.00003 0.00003 2.06882 D5 -2.11636 0.00000 0.00000 0.00008 0.00008 -2.11628 D6 -0.00835 0.00000 0.00000 0.00007 0.00007 -0.00828 D7 -2.11493 -0.00000 0.00000 -0.00001 -0.00001 -2.11494 D8 -0.01690 -0.00000 0.00000 0.00003 0.00003 -0.01687 D9 2.09111 -0.00000 0.00000 0.00002 0.00002 2.09113 D10 -1.23749 0.00000 0.00000 -0.00000 -0.00000 -1.23749 D11 0.63861 0.00000 0.00000 0.00002 0.00002 0.63863 D12 2.82842 0.00000 0.00000 0.00000 0.00000 2.82842 D13 2.95290 -0.00000 0.00000 -0.00001 -0.00001 2.95290 D14 -1.45418 0.00000 0.00000 0.00001 0.00001 -1.45417 D15 0.73562 -0.00000 0.00000 0.00000 0.00000 0.73562 D16 0.86694 0.00000 0.00000 0.00000 0.00000 0.86694 D17 2.74304 0.00000 0.00000 0.00002 0.00002 2.74306 D18 -1.35035 -0.00000 0.00000 0.00001 0.00001 -1.35034 D19 1.24917 -0.00000 0.00000 -0.00002 -0.00002 1.24915 D20 -0.59159 0.00000 0.00000 -0.00001 -0.00001 -0.59160 D21 -2.83164 -0.00000 0.00000 -0.00004 -0.00004 -2.83168 D22 -0.86943 -0.00000 0.00000 -0.00005 -0.00005 -0.86948 D23 -2.71019 0.00000 0.00000 -0.00004 -0.00004 -2.71022 D24 1.33294 -0.00000 0.00000 -0.00007 -0.00007 1.33288 D25 -2.94006 -0.00000 0.00000 -0.00005 -0.00005 -2.94011 D26 1.50236 0.00000 0.00000 -0.00004 -0.00004 1.50233 D27 -0.73769 -0.00000 0.00000 -0.00007 -0.00007 -0.73776 D28 -1.21000 0.00000 0.00000 -0.00000 -0.00000 -1.21001 D29 3.00786 -0.00000 0.00000 -0.00007 -0.00007 3.00779 D30 0.93689 0.00000 0.00000 -0.00003 -0.00003 0.93687 D31 0.64136 -0.00000 0.00000 -0.00002 -0.00002 0.64134 D32 -1.42397 -0.00000 0.00000 -0.00009 -0.00009 -1.42405 D33 2.78825 -0.00000 0.00000 -0.00004 -0.00004 2.78821 D34 2.86464 0.00000 0.00000 -0.00002 -0.00002 2.86462 D35 0.79931 -0.00000 0.00000 -0.00008 -0.00008 0.79923 D36 -1.27165 0.00000 0.00000 -0.00004 -0.00004 -1.27169 D37 0.94202 0.00000 0.00000 0.00001 0.00001 0.94203 D38 3.00762 0.00000 0.00000 0.00000 0.00000 3.00762 D39 -1.11804 -0.00000 0.00000 -0.00003 -0.00003 -1.11807 D40 -0.97357 -0.00000 0.00000 -0.00000 -0.00000 -0.97357 D41 1.09203 -0.00000 0.00000 -0.00001 -0.00001 1.09201 D42 -3.03363 -0.00000 0.00000 -0.00005 -0.00005 -3.03368 D43 3.13832 0.00000 0.00000 0.00004 0.00004 3.13836 D44 -1.07927 0.00000 0.00000 0.00002 0.00002 -1.07924 D45 1.07826 -0.00000 0.00000 -0.00001 -0.00001 1.07825 D46 3.12008 -0.00000 0.00000 -0.00045 -0.00045 3.11963 D47 -1.07573 -0.00000 0.00000 -0.00046 -0.00046 -1.07619 D48 1.01182 -0.00000 0.00000 -0.00047 -0.00047 1.01135 D49 -1.02604 0.00000 0.00000 -0.00044 -0.00044 -1.02647 D50 1.06133 0.00000 0.00000 -0.00044 -0.00044 1.06089 D51 -3.13430 -0.00000 0.00000 -0.00045 -0.00045 -3.13476 D52 1.03243 -0.00000 0.00000 -0.00047 -0.00047 1.03196 D53 3.11979 -0.00000 0.00000 -0.00047 -0.00047 3.11932 D54 -1.07584 -0.00000 0.00000 -0.00048 -0.00048 -1.07632 D55 -0.02934 -0.00000 0.00000 0.00002 0.00002 -0.02932 D56 -2.13669 0.00000 0.00000 0.00002 0.00002 -2.13666 D57 2.06034 0.00000 0.00000 0.00003 0.00003 2.06037 D58 2.01717 -0.00000 0.00000 0.00006 0.00006 2.01723 D59 -0.09018 0.00000 0.00000 0.00006 0.00006 -0.09011 D60 -2.17634 0.00000 0.00000 0.00007 0.00007 -2.17627 D61 -2.12661 -0.00000 0.00000 0.00003 0.00003 -2.12657 D62 2.04924 -0.00000 0.00000 0.00003 0.00003 2.04927 D63 -0.03693 -0.00000 0.00000 0.00004 0.00004 -0.03688 D64 2.96420 0.00000 0.00000 0.00018 0.00018 2.96438 D65 -1.28681 0.00000 0.00000 0.00018 0.00018 -1.28663 D66 0.87938 0.00000 0.00000 0.00019 0.00019 0.87957 D67 1.27665 0.00000 0.00000 -0.00002 -0.00002 1.27663 D68 -0.60260 -0.00000 0.00000 -0.00005 -0.00005 -0.60265 D69 -2.78867 -0.00000 0.00000 -0.00004 -0.00004 -2.78871 D70 -2.90743 0.00000 0.00000 0.00002 0.00002 -2.90741 D71 1.49651 -0.00000 0.00000 -0.00001 -0.00001 1.49650 D72 -0.68956 0.00000 0.00000 -0.00000 -0.00000 -0.68956 D73 -0.79570 0.00000 0.00000 -0.00003 -0.00003 -0.79574 D74 -2.67495 -0.00000 0.00000 -0.00006 -0.00006 -2.67501 D75 1.42216 -0.00000 0.00000 -0.00005 -0.00005 1.42211 D76 -0.96928 -0.00000 0.00000 -0.00002 -0.00002 -0.96929 D77 -3.05194 -0.00000 0.00000 0.00000 0.00000 -3.05194 D78 1.09248 -0.00000 0.00000 -0.00005 -0.00005 1.09243 D79 0.96536 0.00000 0.00000 0.00002 0.00002 0.96539 D80 -1.11730 0.00000 0.00000 0.00004 0.00004 -1.11726 D81 3.02712 0.00000 0.00000 -0.00001 -0.00001 3.02711 D82 3.13739 0.00000 0.00000 0.00001 0.00001 3.13741 D83 1.05473 0.00000 0.00000 0.00003 0.00003 1.05476 D84 -1.08404 -0.00000 0.00000 -0.00002 -0.00002 -1.08405 D85 -0.94615 0.00000 0.00000 0.00022 0.00022 -0.94594 D86 1.17324 -0.00000 0.00000 0.00021 0.00021 1.17345 D87 -3.05015 0.00000 0.00000 0.00023 0.00023 -3.04992 D88 0.90336 -0.00000 0.00000 0.00019 0.00019 0.90356 D89 3.02276 -0.00000 0.00000 0.00019 0.00019 3.02294 D90 -1.20063 -0.00000 0.00000 0.00020 0.00020 -1.20043 D91 3.11149 0.00000 0.00000 0.00027 0.00027 3.11176 D92 -1.05230 0.00000 0.00000 0.00027 0.00027 -1.05204 D93 1.00750 0.00000 0.00000 0.00028 0.00028 1.00777 D94 2.97372 0.00000 0.00000 0.00021 0.00021 2.97394 D95 -1.24799 0.00000 0.00000 0.00022 0.00022 -1.24777 D96 0.86656 0.00000 0.00000 0.00022 0.00022 0.86678 D97 1.13500 0.00000 0.00000 0.00022 0.00022 1.13521 D98 -3.08672 0.00000 0.00000 0.00023 0.00023 -3.08649 D99 -0.97217 0.00000 0.00000 0.00023 0.00023 -0.97195 D100 -1.07306 -0.00000 0.00000 0.00018 0.00018 -1.07288 D101 0.98842 -0.00000 0.00000 0.00019 0.00019 0.98860 D102 3.10296 -0.00000 0.00000 0.00019 0.00019 3.10315 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000779 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-6.353706D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.557 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5435 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5523 -DE/DX = 0.0 ! ! R6 R(2,26) 1.0884 -DE/DX = 0.0 ! ! R7 R(2,27) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5492 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5746 -DE/DX = 0.0 ! ! R10 R(3,22) 1.5199 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R12 R(4,19) 1.0943 -DE/DX = 0.0 ! ! R13 R(4,20) 1.4313 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5434 -DE/DX = 0.0 ! ! R15 R(5,17) 1.0918 -DE/DX = 0.0 ! ! R16 R(5,18) 1.0918 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5593 -DE/DX = 0.0 ! ! R18 R(6,16) 1.092 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5385 -DE/DX = 0.0 ! ! R20 R(7,12) 1.5364 -DE/DX = 0.0 ! ! R21 R(8,9) 1.089 -DE/DX = 0.0 ! ! R22 R(8,10) 1.0933 -DE/DX = 0.0 ! ! R23 R(8,11) 1.0937 -DE/DX = 0.0 ! ! R24 R(12,13) 1.0939 -DE/DX = 0.0 ! ! R25 R(12,14) 1.0933 -DE/DX = 0.0 ! ! R26 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R27 R(20,21) 0.9625 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0938 -DE/DX = 0.0 ! ! R29 R(22,24) 1.0925 -DE/DX = 0.0 ! ! R30 R(22,25) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.8141 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.7409 -DE/DX = 0.0 ! ! A3 A(2,1,29) 112.385 -DE/DX = 0.0 ! ! A4 A(6,1,28) 111.5993 -DE/DX = 0.0 ! ! A5 A(6,1,29) 111.4062 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.9858 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.0604 -DE/DX = 0.0 ! ! A8 A(1,2,26) 112.661 -DE/DX = 0.0 ! ! A9 A(1,2,27) 111.7274 -DE/DX = 0.0 ! ! A10 A(3,2,26) 110.9033 -DE/DX = 0.0 ! ! A11 A(3,2,27) 110.3096 -DE/DX = 0.0 ! ! A12 A(26,2,27) 107.2213 -DE/DX = 0.0 ! ! A13 A(2,3,4) 106.5729 -DE/DX = 0.0 ! ! A14 A(2,3,7) 101.8817 -DE/DX = 0.0 ! ! A15 A(2,3,22) 114.1474 -DE/DX = 0.0 ! ! A16 A(4,3,7) 101.0352 -DE/DX = 0.0 ! ! A17 A(4,3,22) 113.5585 -DE/DX = 0.0 ! ! A18 A(7,3,22) 118.0188 -DE/DX = 0.0 ! ! A19 A(3,4,5) 103.6785 -DE/DX = 0.0 ! ! A20 A(3,4,19) 109.3502 -DE/DX = 0.0 ! ! A21 A(3,4,20) 110.255 -DE/DX = 0.0 ! ! A22 A(5,4,19) 110.9009 -DE/DX = 0.0 ! ! A23 A(5,4,20) 114.5009 -DE/DX = 0.0 ! ! A24 A(19,4,20) 108.0467 -DE/DX = 0.0 ! ! A25 A(4,5,6) 103.1904 -DE/DX = 0.0 ! ! A26 A(4,5,17) 111.5753 -DE/DX = 0.0 ! ! A27 A(4,5,18) 110.4466 -DE/DX = 0.0 ! ! A28 A(6,5,17) 112.2658 -DE/DX = 0.0 ! ! A29 A(6,5,18) 111.8819 -DE/DX = 0.0 ! ! A30 A(17,5,18) 107.517 -DE/DX = 0.0 ! ! A31 A(1,6,5) 106.9291 -DE/DX = 0.0 ! ! A32 A(1,6,7) 102.7437 -DE/DX = 0.0 ! ! A33 A(1,6,16) 114.0887 -DE/DX = 0.0 ! ! A34 A(5,6,7) 102.4884 -DE/DX = 0.0 ! ! A35 A(5,6,16) 114.032 -DE/DX = 0.0 ! ! A36 A(7,6,16) 115.2529 -DE/DX = 0.0 ! ! A37 A(3,7,6) 93.1782 -DE/DX = 0.0 ! ! A38 A(3,7,8) 115.1185 -DE/DX = 0.0 ! ! A39 A(3,7,12) 114.0621 -DE/DX = 0.0 ! ! A40 A(6,7,8) 113.9384 -DE/DX = 0.0 ! ! A41 A(6,7,12) 113.9458 -DE/DX = 0.0 ! ! A42 A(8,7,12) 106.5378 -DE/DX = 0.0 ! ! A43 A(7,8,9) 114.2544 -DE/DX = 0.0 ! ! A44 A(7,8,10) 110.6284 -DE/DX = 0.0 ! ! A45 A(7,8,11) 109.8911 -DE/DX = 0.0 ! ! A46 A(9,8,10) 107.4726 -DE/DX = 0.0 ! ! A47 A(9,8,11) 107.2183 -DE/DX = 0.0 ! ! A48 A(10,8,11) 107.0696 -DE/DX = 0.0 ! ! A49 A(7,12,13) 109.9861 -DE/DX = 0.0 ! ! A50 A(7,12,14) 110.5898 -DE/DX = 0.0 ! ! A51 A(7,12,15) 113.8448 -DE/DX = 0.0 ! ! A52 A(13,12,14) 107.1188 -DE/DX = 0.0 ! ! A53 A(13,12,15) 107.5225 -DE/DX = 0.0 ! ! A54 A(14,12,15) 107.5054 -DE/DX = 0.0 ! ! A55 A(4,20,21) 108.5757 -DE/DX = 0.0 ! ! A56 A(3,22,23) 111.6724 -DE/DX = 0.0 ! ! A57 A(3,22,24) 110.4148 -DE/DX = 0.0 ! ! A58 A(3,22,25) 111.4119 -DE/DX = 0.0 ! ! A59 A(23,22,24) 107.5384 -DE/DX = 0.0 ! ! A60 A(23,22,25) 107.9459 -DE/DX = 0.0 ! ! A61 A(24,22,25) 107.6817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.2771 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 118.9313 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) -120.2884 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 118.533 -DE/DX = 0.0 ! ! D5 D(28,1,2,26) -121.2586 -DE/DX = 0.0 ! ! D6 D(28,1,2,27) -0.4783 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -121.1768 -DE/DX = 0.0 ! ! D8 D(29,1,2,26) -0.9684 -DE/DX = 0.0 ! ! D9 D(29,1,2,27) 119.8119 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -70.9028 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 36.5898 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 162.0563 -DE/DX = 0.0 ! ! D13 D(28,1,6,5) 169.189 -DE/DX = 0.0 ! ! D14 D(28,1,6,7) -83.3184 -DE/DX = 0.0 ! ! D15 D(28,1,6,16) 42.1481 -DE/DX = 0.0 ! ! D16 D(29,1,6,5) 49.6718 -DE/DX = 0.0 ! ! D17 D(29,1,6,7) 157.1644 -DE/DX = 0.0 ! ! D18 D(29,1,6,16) -77.3691 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 71.5723 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -33.8954 -DE/DX = 0.0 ! ! D21 D(1,2,3,22) -162.2412 -DE/DX = 0.0 ! ! D22 D(26,2,3,4) -49.8145 -DE/DX = 0.0 ! ! D23 D(26,2,3,7) -155.2822 -DE/DX = 0.0 ! ! D24 D(26,2,3,22) 76.372 -DE/DX = 0.0 ! ! D25 D(27,2,3,4) -168.4532 -DE/DX = 0.0 ! ! D26 D(27,2,3,7) 86.0791 -DE/DX = 0.0 ! ! D27 D(27,2,3,22) -42.2667 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -69.328 -DE/DX = 0.0 ! ! D29 D(2,3,4,19) 172.3375 -DE/DX = 0.0 ! ! D30 D(2,3,4,20) 53.68 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) 36.7472 -DE/DX = 0.0 ! ! D32 D(7,3,4,19) -81.5873 -DE/DX = 0.0 ! ! D33 D(7,3,4,20) 159.7552 -DE/DX = 0.0 ! ! D34 D(22,3,4,5) 164.1318 -DE/DX = 0.0 ! ! D35 D(22,3,4,19) 45.7973 -DE/DX = 0.0 ! ! D36 D(22,3,4,20) -72.8602 -DE/DX = 0.0 ! ! D37 D(2,3,7,6) 53.9738 -DE/DX = 0.0 ! ! D38 D(2,3,7,8) 172.3238 -DE/DX = 0.0 ! ! D39 D(2,3,7,12) -64.059 -DE/DX = 0.0 ! ! D40 D(4,3,7,6) -55.7814 -DE/DX = 0.0 ! ! D41 D(4,3,7,8) 62.5686 -DE/DX = 0.0 ! ! D42 D(4,3,7,12) -173.8142 -DE/DX = 0.0 ! ! D43 D(22,3,7,6) 179.8124 -DE/DX = 0.0 ! ! D44 D(22,3,7,8) -61.8375 -DE/DX = 0.0 ! ! D45 D(22,3,7,12) 61.7796 -DE/DX = 0.0 ! ! D46 D(2,3,22,23) 178.7677 -DE/DX = 0.0 ! ! D47 D(2,3,22,24) -61.6349 -DE/DX = 0.0 ! ! D48 D(2,3,22,25) 57.9728 -DE/DX = 0.0 ! ! D49 D(4,3,22,23) -58.7875 -DE/DX = 0.0 ! ! D50 D(4,3,22,24) 60.8099 -DE/DX = 0.0 ! ! D51 D(4,3,22,25) -179.5824 -DE/DX = 0.0 ! ! D52 D(7,3,22,23) 59.1536 -DE/DX = 0.0 ! ! D53 D(7,3,22,24) 178.751 -DE/DX = 0.0 ! ! D54 D(7,3,22,25) -61.6413 -DE/DX = 0.0 ! ! D55 D(3,4,5,6) -1.6813 -DE/DX = 0.0 ! ! D56 D(3,4,5,17) -122.4231 -DE/DX = 0.0 ! ! D57 D(3,4,5,18) 118.0485 -DE/DX = 0.0 ! ! D58 D(19,4,5,6) 115.5751 -DE/DX = 0.0 ! ! D59 D(19,4,5,17) -5.1668 -DE/DX = 0.0 ! ! D60 D(19,4,5,18) -124.6951 -DE/DX = 0.0 ! ! D61 D(20,4,5,6) -121.8455 -DE/DX = 0.0 ! ! D62 D(20,4,5,17) 117.4126 -DE/DX = 0.0 ! ! D63 D(20,4,5,18) -2.1157 -DE/DX = 0.0 ! ! D64 D(3,4,20,21) 169.8363 -DE/DX = 0.0 ! ! D65 D(5,4,20,21) -73.7287 -DE/DX = 0.0 ! ! D66 D(19,4,20,21) 50.3847 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) 73.1464 -DE/DX = 0.0 ! ! D68 D(4,5,6,7) -34.5266 -DE/DX = 0.0 ! ! D69 D(4,5,6,16) -159.7792 -DE/DX = 0.0 ! ! D70 D(17,5,6,1) -166.5833 -DE/DX = 0.0 ! ! D71 D(17,5,6,7) 85.7437 -DE/DX = 0.0 ! ! D72 D(17,5,6,16) -39.5089 -DE/DX = 0.0 ! ! D73 D(18,5,6,1) -45.5905 -DE/DX = 0.0 ! ! D74 D(18,5,6,7) -153.2635 -DE/DX = 0.0 ! ! D75 D(18,5,6,16) 81.484 -DE/DX = 0.0 ! ! D76 D(1,6,7,3) -55.5354 -DE/DX = 0.0 ! ! D77 D(1,6,7,8) -174.8634 -DE/DX = 0.0 ! ! D78 D(1,6,7,12) 62.5944 -DE/DX = 0.0 ! ! D79 D(5,6,7,3) 55.3111 -DE/DX = 0.0 ! ! D80 D(5,6,7,8) -64.0168 -DE/DX = 0.0 ! ! D81 D(5,6,7,12) 173.441 -DE/DX = 0.0 ! ! D82 D(16,6,7,3) 179.7594 -DE/DX = 0.0 ! ! D83 D(16,6,7,8) 60.4314 -DE/DX = 0.0 ! ! D84 D(16,6,7,12) -62.1107 -DE/DX = 0.0 ! ! D85 D(3,7,8,9) -54.2106 -DE/DX = 0.0 ! ! D86 D(3,7,8,10) 67.2215 -DE/DX = 0.0 ! ! D87 D(3,7,8,11) -174.7608 -DE/DX = 0.0 ! ! D88 D(6,7,8,9) 51.759 -DE/DX = 0.0 ! ! D89 D(6,7,8,10) 173.1911 -DE/DX = 0.0 ! ! D90 D(6,7,8,11) -68.7912 -DE/DX = 0.0 ! ! D91 D(12,7,8,9) 178.2754 -DE/DX = 0.0 ! ! D92 D(12,7,8,10) -60.2924 -DE/DX = 0.0 ! ! D93 D(12,7,8,11) 57.7253 -DE/DX = 0.0 ! ! D94 D(3,7,12,13) 170.3818 -DE/DX = 0.0 ! ! D95 D(3,7,12,14) -71.5046 -DE/DX = 0.0 ! ! D96 D(3,7,12,15) 49.65 -DE/DX = 0.0 ! ! D97 D(6,7,12,13) 65.0304 -DE/DX = 0.0 ! ! D98 D(6,7,12,14) -176.8559 -DE/DX = 0.0 ! ! D99 D(6,7,12,15) -55.7014 -DE/DX = 0.0 ! ! D100 D(8,7,12,13) -61.4816 -DE/DX = 0.0 ! ! D101 D(8,7,12,14) 56.632 -DE/DX = 0.0 ! ! D102 D(8,7,12,15) 177.7866 -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 0.569693D+00 0.144802D+01 0.483006D+01 x 0.484817D+00 0.123228D+01 0.411045D+01 y 0.804711D-01 0.204537D+00 0.682263D+00 z -0.288144D+00 -0.732389D+00 -0.244299D+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 0.116068D+03 0.171994D+02 0.191370D+02 aniso 0.701103D+01 0.103893D+01 0.115596D+01 xx 0.113478D+03 0.168157D+02 0.187100D+02 yx -0.215851D+01 -0.319858D+00 -0.355890D+00 yy 0.119813D+03 0.177544D+02 0.197544D+02 zx 0.459436D+00 0.680814D-01 0.757508D-01 zy 0.693669D+00 0.102791D+00 0.114371D+00 zz 0.114912D+03 0.170282D+02 0.189465D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03804773 0.06065818 0.03243002 6 2.46074134 -0.42735114 -1.44224938 6 4.54598004 -0.26056422 0.61407330 6 4.28006058 -2.66046273 2.26959916 6 1.74652172 -2.23717324 3.70720526 6 0.88575030 0.39055059 2.77928290 6 3.44265055 1.81504760 2.43850758 6 4.92052528 2.19461073 4.91326874 1 5.19756038 0.47241748 6.00507096 1 6.78697847 2.99384022 4.53117650 1 3.92346013 3.53604362 6.12907682 6 3.17712802 4.43863428 1.22380593 1 2.11225259 5.69234938 2.47571778 1 5.03391048 5.29830772 0.93813556 1 2.21771952 4.41937286 -0.59554104 1 -0.47838851 1.31512562 4.02138191 1 2.01569449 -2.29465220 5.75196499 1 0.38578623 -3.70906483 3.21833779 1 5.86900335 -2.76209362 3.58918889 8 4.33406285 -4.87712098 0.72079348 1 4.47133633 -6.33471362 1.79991839 6 7.19447920 0.12817184 -0.42708366 1 8.59535708 0.27555751 1.08566492 1 7.73790307 -1.46279789 -1.62542166 1 7.31058295 1.84383025 -1.57136777 1 2.48861289 -2.26363484 -2.36841851 1 2.77750294 0.99681707 -2.90022598 1 -1.01046515 1.74677629 -0.64915473 1 -1.36640453 -1.50883477 -0.13174504 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.569693D+00 0.144802D+01 0.483006D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.569693D+00 0.144802D+01 0.483006D+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 0.116068D+03 0.171994D+02 0.191370D+02 aniso 0.701103D+01 0.103893D+01 0.115596D+01 xx 0.115048D+03 0.170483D+02 0.189688D+02 yx 0.868694D+00 0.128727D+00 0.143228D+00 yy 0.120198D+03 0.178114D+02 0.198179D+02 zx -0.376941D+00 -0.558569D-01 -0.621492D-01 zy 0.126635D+01 0.187654D+00 0.208793D+00 zz 0.112958D+03 0.167386D+02 0.186242D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\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 borneol\\0,1\C,0.0067166193,-0.0276421971,-0.03 03483545\C,0.0083238965,0.0113889469,1.5261281398\C,1.5141480428,-0.01 00856092,1.9023438333\C,2.0852716406,1.3780393314,1.5188739493\C,2.054 6902844,1.3714994825,-0.0384912574\C,1.51139721,-0.0336040959,-0.37418 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UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 2 hours 40 minutes 33.1 seconds. Elapsed time: 0 days 0 hours 10 minutes 5.3 seconds. File lengths (MBytes): RWF= 376 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Wed May 21 13:18:02 2025.