Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385347/Gau-71708.inp" -scrdir="/scratch/webmo-1704971/385347/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 71710. 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 31-May-2026 ****************************************** %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; ------------------------------------------------------- C17H18O2 5-hydroxy-5,5-diphenylpentan-2-one conformer 3 ------------------------------------------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 2 B12 1 A11 3 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 19 D21 0 C 1 B24 2 A23 3 D22 0 C 25 B25 1 A24 2 D23 0 C 26 B26 25 A25 1 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 H 30 B30 29 A29 28 D28 0 H 29 B31 28 A30 27 D29 0 H 28 B32 27 A31 26 D30 0 H 27 B33 26 A32 25 D31 0 H 26 B34 25 A33 30 D32 0 O 1 B35 2 A34 3 D33 0 H 36 B36 1 A35 2 D34 0 Variables: B1 1.54051 B2 1.52471 B3 1.51808 B4 1.51553 B5 1.08844 B6 1.09294 B7 1.09436 B8 1.21203 B9 1.09625 B10 1.09441 B11 1.09063 B12 1.09105 B13 1.53767 B14 1.39479 B15 1.39322 B16 1.38874 B17 1.39171 B18 1.38883 B19 1.08467 B20 1.08369 B21 1.08344 B22 1.08368 B23 1.08117 B24 1.53861 B25 1.39328 B26 1.39388 B27 1.38894 B28 1.39271 B29 1.38897 B30 1.08412 B31 1.08377 B32 1.08353 B33 1.08398 B34 1.08176 B35 1.44467 B36 0.96345 A1 113.69912 A2 113.35301 A3 116.24205 A4 110.00274 A5 111.03117 A6 109.42736 A7 122.34072 A8 111.33926 A9 110.83336 A10 108.38678 A11 109.70787 A12 112.89762 A13 123.4029 A14 120.81079 A15 120.4732 A16 119.34616 A17 120.06559 A18 119.16535 A19 120.18119 A20 120.34004 A21 119.44191 A22 120.51701 A23 110.01656 A24 121.492 A25 120.71096 A26 120.34254 A27 119.36775 A28 120.19649 A29 119.2954 A30 120.09321 A31 120.37464 A32 119.58979 A33 119.09759 A34 105.04 A35 108.59895 D1 179.0082 D2 -173.75502 D3 -170.92274 D4 -48.74745 D5 69.10402 D6 6.10174 D7 -60.08555 D8 56.75483 D9 120.66221 D10 -122.8298 D11 -176.27115 D12 7.88613 D13 177.03068 D14 -0.395 D15 0.54091 D16 0.08827 D17 177.81123 D18 179.24049 D19 -179.86469 D20 179.73463 D21 179.45355 D22 60.25851 D23 -109.71228 D24 178.67402 D25 -0.31739 D26 0.13582 D27 0.14273 D28 178.9953 D29 179.79302 D30 -179.967 D31 179.8145 D32 -179.40748 D33 -58.52015 D34 -61.45697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5405 estimate D2E/DX2 ! ! R2 R(1,14) 1.5377 estimate D2E/DX2 ! ! R3 R(1,25) 1.5386 estimate D2E/DX2 ! ! R4 R(1,36) 1.4447 estimate D2E/DX2 ! ! R5 R(2,3) 1.5247 estimate D2E/DX2 ! ! R6 R(2,12) 1.0906 estimate D2E/DX2 ! ! R7 R(2,13) 1.0911 estimate D2E/DX2 ! ! R8 R(3,4) 1.5181 estimate D2E/DX2 ! ! R9 R(3,10) 1.0962 estimate D2E/DX2 ! ! R10 R(3,11) 1.0944 estimate D2E/DX2 ! ! R11 R(4,5) 1.5155 estimate D2E/DX2 ! ! R12 R(4,9) 1.212 estimate D2E/DX2 ! ! R13 R(5,6) 1.0884 estimate D2E/DX2 ! ! R14 R(5,7) 1.0929 estimate D2E/DX2 ! ! R15 R(5,8) 1.0944 estimate D2E/DX2 ! ! R16 R(14,15) 1.3948 estimate D2E/DX2 ! ! R17 R(14,19) 1.4007 estimate D2E/DX2 ! ! R18 R(15,16) 1.3932 estimate D2E/DX2 ! ! R19 R(15,24) 1.0812 estimate D2E/DX2 ! ! R20 R(16,17) 1.3887 estimate D2E/DX2 ! ! R21 R(16,23) 1.0837 estimate D2E/DX2 ! ! R22 R(17,18) 1.3917 estimate D2E/DX2 ! ! R23 R(17,22) 1.0834 estimate D2E/DX2 ! ! R24 R(18,19) 1.3888 estimate D2E/DX2 ! ! R25 R(18,21) 1.0837 estimate D2E/DX2 ! ! R26 R(19,20) 1.0847 estimate D2E/DX2 ! ! R27 R(25,26) 1.3933 estimate D2E/DX2 ! ! R28 R(25,30) 1.3982 estimate D2E/DX2 ! ! R29 R(26,27) 1.3939 estimate D2E/DX2 ! ! R30 R(26,35) 1.0818 estimate D2E/DX2 ! ! R31 R(27,28) 1.3889 estimate D2E/DX2 ! ! R32 R(27,34) 1.084 estimate D2E/DX2 ! ! R33 R(28,29) 1.3927 estimate D2E/DX2 ! ! R34 R(28,33) 1.0835 estimate D2E/DX2 ! ! R35 R(29,30) 1.389 estimate D2E/DX2 ! ! R36 R(29,32) 1.0838 estimate D2E/DX2 ! ! R37 R(30,31) 1.0841 estimate D2E/DX2 ! ! R38 R(36,37) 0.9635 estimate D2E/DX2 ! ! A1 A(2,1,14) 112.8976 estimate D2E/DX2 ! ! A2 A(2,1,25) 110.0166 estimate D2E/DX2 ! ! A3 A(2,1,36) 105.04 estimate D2E/DX2 ! ! A4 A(14,1,25) 110.1316 estimate D2E/DX2 ! ! A5 A(14,1,36) 108.257 estimate D2E/DX2 ! ! A6 A(25,1,36) 110.3668 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.6991 estimate D2E/DX2 ! ! A8 A(1,2,12) 108.3868 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.7079 estimate D2E/DX2 ! ! A10 A(3,2,12) 108.4422 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.3784 estimate D2E/DX2 ! ! A12 A(12,2,13) 106.9991 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.353 estimate D2E/DX2 ! ! A14 A(2,3,10) 111.3393 estimate D2E/DX2 ! ! A15 A(2,3,11) 110.8334 estimate D2E/DX2 ! ! A16 A(4,3,10) 107.1566 estimate D2E/DX2 ! ! A17 A(4,3,11) 108.4777 estimate D2E/DX2 ! ! A18 A(10,3,11) 105.2861 estimate D2E/DX2 ! ! A19 A(3,4,5) 116.2421 estimate D2E/DX2 ! ! A20 A(3,4,9) 122.3407 estimate D2E/DX2 ! ! A21 A(5,4,9) 121.4171 estimate D2E/DX2 ! ! A22 A(4,5,6) 110.0027 estimate D2E/DX2 ! ! A23 A(4,5,7) 111.0312 estimate D2E/DX2 ! ! A24 A(4,5,8) 109.4274 estimate D2E/DX2 ! ! A25 A(6,5,7) 110.1388 estimate D2E/DX2 ! ! A26 A(6,5,8) 109.2053 estimate D2E/DX2 ! ! A27 A(7,5,8) 106.9697 estimate D2E/DX2 ! ! A28 A(1,14,15) 123.4029 estimate D2E/DX2 ! ! A29 A(1,14,19) 118.4619 estimate D2E/DX2 ! ! A30 A(15,14,19) 118.0859 estimate D2E/DX2 ! ! A31 A(14,15,16) 120.8108 estimate D2E/DX2 ! ! A32 A(14,15,24) 120.517 estimate D2E/DX2 ! ! A33 A(16,15,24) 118.672 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.4732 estimate D2E/DX2 ! ! A35 A(15,16,23) 119.4419 estimate D2E/DX2 ! ! A36 A(17,16,23) 120.0848 estimate D2E/DX2 ! ! A37 A(16,17,18) 119.3462 estimate D2E/DX2 ! ! A38 A(16,17,22) 120.34 estimate D2E/DX2 ! ! A39 A(18,17,22) 120.3126 estimate D2E/DX2 ! ! A40 A(17,18,19) 120.0656 estimate D2E/DX2 ! ! A41 A(17,18,21) 120.1812 estimate D2E/DX2 ! ! A42 A(19,18,21) 119.7478 estimate D2E/DX2 ! ! A43 A(14,19,18) 121.2098 estimate D2E/DX2 ! ! A44 A(14,19,20) 119.612 estimate D2E/DX2 ! ! A45 A(18,19,20) 119.1654 estimate D2E/DX2 ! ! A46 A(1,25,26) 121.492 estimate D2E/DX2 ! ! A47 A(1,25,30) 119.9897 estimate D2E/DX2 ! ! A48 A(26,25,30) 118.5004 estimate D2E/DX2 ! ! A49 A(25,26,27) 120.711 estimate D2E/DX2 ! ! A50 A(25,26,35) 119.0976 estimate D2E/DX2 ! ! A51 A(27,26,35) 120.1904 estimate D2E/DX2 ! ! A52 A(26,27,28) 120.3425 estimate D2E/DX2 ! ! A53 A(26,27,34) 119.5898 estimate D2E/DX2 ! ! A54 A(28,27,34) 120.0675 estimate D2E/DX2 ! ! A55 A(27,28,29) 119.3678 estimate D2E/DX2 ! ! A56 A(27,28,33) 120.3746 estimate D2E/DX2 ! ! A57 A(29,28,33) 120.2575 estimate D2E/DX2 ! ! A58 A(28,29,30) 120.1965 estimate D2E/DX2 ! ! A59 A(28,29,32) 120.0932 estimate D2E/DX2 ! ! A60 A(30,29,32) 119.7094 estimate D2E/DX2 ! ! A61 A(25,30,29) 120.8809 estimate D2E/DX2 ! ! A62 A(25,30,31) 119.8194 estimate D2E/DX2 ! ! A63 A(29,30,31) 119.2954 estimate D2E/DX2 ! ! A64 A(1,36,37) 108.599 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -176.2712 estimate D2E/DX2 ! ! D2 D(14,1,2,12) -55.6089 estimate D2E/DX2 ! ! D3 D(14,1,2,13) 60.899 estimate D2E/DX2 ! ! D4 D(25,1,2,3) 60.2585 estimate D2E/DX2 ! ! D5 D(25,1,2,12) -179.0793 estimate D2E/DX2 ! ! D6 D(25,1,2,13) -62.5713 estimate D2E/DX2 ! ! D7 D(36,1,2,3) -58.5202 estimate D2E/DX2 ! ! D8 D(36,1,2,12) 62.1421 estimate D2E/DX2 ! ! D9 D(36,1,2,13) 178.65 estimate D2E/DX2 ! ! D10 D(2,1,14,15) 7.8861 estimate D2E/DX2 ! ! D11 D(2,1,14,19) -174.7185 estimate D2E/DX2 ! ! D12 D(25,1,14,15) 131.2928 estimate D2E/DX2 ! ! D13 D(25,1,14,19) -51.3118 estimate D2E/DX2 ! ! D14 D(36,1,14,15) -107.96 estimate D2E/DX2 ! ! D15 D(36,1,14,19) 69.4355 estimate D2E/DX2 ! ! D16 D(2,1,25,26) -109.7123 estimate D2E/DX2 ! ! D17 D(2,1,25,30) 68.7255 estimate D2E/DX2 ! ! D18 D(14,1,25,26) 125.217 estimate D2E/DX2 ! ! D19 D(14,1,25,30) -56.3453 estimate D2E/DX2 ! ! D20 D(36,1,25,26) 5.7447 estimate D2E/DX2 ! ! D21 D(36,1,25,30) -175.8175 estimate D2E/DX2 ! ! D22 D(2,1,36,37) -61.457 estimate D2E/DX2 ! ! D23 D(14,1,36,37) 59.3991 estimate D2E/DX2 ! ! D24 D(25,1,36,37) 180.0 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 179.0082 estimate D2E/DX2 ! ! D26 D(1,2,3,10) -60.0856 estimate D2E/DX2 ! ! D27 D(1,2,3,11) 56.7548 estimate D2E/DX2 ! ! D28 D(12,2,3,4) 58.3771 estimate D2E/DX2 ! ! D29 D(12,2,3,10) 179.2834 estimate D2E/DX2 ! ! D30 D(12,2,3,11) -63.8762 estimate D2E/DX2 ! ! D31 D(13,2,3,4) -57.9813 estimate D2E/DX2 ! ! D32 D(13,2,3,10) 62.9249 estimate D2E/DX2 ! ! D33 D(13,2,3,11) 179.7653 estimate D2E/DX2 ! ! D34 D(2,3,4,5) -173.755 estimate D2E/DX2 ! ! D35 D(2,3,4,9) 6.1017 estimate D2E/DX2 ! ! D36 D(10,3,4,5) 63.0073 estimate D2E/DX2 ! ! D37 D(10,3,4,9) -117.1359 estimate D2E/DX2 ! ! D38 D(11,3,4,5) -50.2011 estimate D2E/DX2 ! ! D39 D(11,3,4,9) 129.6557 estimate D2E/DX2 ! ! D40 D(3,4,5,6) -170.9227 estimate D2E/DX2 ! ! D41 D(3,4,5,7) -48.7475 estimate D2E/DX2 ! ! D42 D(3,4,5,8) 69.104 estimate D2E/DX2 ! ! D43 D(9,4,5,6) 9.2191 estimate D2E/DX2 ! ! D44 D(9,4,5,7) 131.3944 estimate D2E/DX2 ! ! D45 D(9,4,5,8) -110.7542 estimate D2E/DX2 ! ! D46 D(1,14,15,16) 177.0307 estimate D2E/DX2 ! ! D47 D(1,14,15,24) -3.1418 estimate D2E/DX2 ! ! D48 D(19,14,15,16) -0.3739 estimate D2E/DX2 ! ! D49 D(19,14,15,24) 179.4535 estimate D2E/DX2 ! ! D50 D(1,14,19,18) -176.5249 estimate D2E/DX2 ! ! D51 D(1,14,19,20) 4.791 estimate D2E/DX2 ! ! D52 D(15,14,19,18) 1.0106 estimate D2E/DX2 ! ! D53 D(15,14,19,20) -177.6735 estimate D2E/DX2 ! ! D54 D(14,15,16,17) -0.395 estimate D2E/DX2 ! ! D55 D(14,15,16,23) 179.7346 estimate D2E/DX2 ! ! D56 D(24,15,16,17) 179.7744 estimate D2E/DX2 ! ! D57 D(24,15,16,23) -0.096 estimate D2E/DX2 ! ! D58 D(15,16,17,18) 0.5409 estimate D2E/DX2 ! ! D59 D(15,16,17,22) -179.8647 estimate D2E/DX2 ! ! D60 D(23,16,17,18) -179.5896 estimate D2E/DX2 ! ! D61 D(23,16,17,22) 0.0048 estimate D2E/DX2 ! ! D62 D(16,17,18,19) 0.0883 estimate D2E/DX2 ! ! D63 D(16,17,18,21) 179.2405 estimate D2E/DX2 ! ! D64 D(22,17,18,19) -179.5062 estimate D2E/DX2 ! ! D65 D(22,17,18,21) -0.354 estimate D2E/DX2 ! ! D66 D(17,18,19,14) -0.8786 estimate D2E/DX2 ! ! D67 D(17,18,19,20) 177.8112 estimate D2E/DX2 ! ! D68 D(21,18,19,14) 179.9655 estimate D2E/DX2 ! ! D69 D(21,18,19,20) -1.3447 estimate D2E/DX2 ! ! D70 D(1,25,26,27) 178.674 estimate D2E/DX2 ! ! D71 D(1,25,26,35) -0.9471 estimate D2E/DX2 ! ! D72 D(30,25,26,27) 0.2137 estimate D2E/DX2 ! ! D73 D(30,25,26,35) -179.4075 estimate D2E/DX2 ! ! D74 D(1,25,30,29) -178.4176 estimate D2E/DX2 ! ! D75 D(1,25,30,31) 2.3453 estimate D2E/DX2 ! ! D76 D(26,25,30,29) 0.0665 estimate D2E/DX2 ! ! D77 D(26,25,30,31) -179.1705 estimate D2E/DX2 ! ! D78 D(25,26,27,28) -0.3174 estimate D2E/DX2 ! ! D79 D(25,26,27,34) 179.8145 estimate D2E/DX2 ! ! D80 D(35,26,27,28) 179.2996 estimate D2E/DX2 ! ! D81 D(35,26,27,34) -0.5685 estimate D2E/DX2 ! ! D82 D(26,27,28,29) 0.1358 estimate D2E/DX2 ! ! D83 D(26,27,28,33) -179.967 estimate D2E/DX2 ! ! D84 D(34,27,28,29) -179.9967 estimate D2E/DX2 ! ! D85 D(34,27,28,33) -0.0995 estimate D2E/DX2 ! ! D86 D(27,28,29,30) 0.1427 estimate D2E/DX2 ! ! D87 D(27,28,29,32) 179.793 estimate D2E/DX2 ! ! D88 D(33,28,29,30) -179.7546 estimate D2E/DX2 ! ! D89 D(33,28,29,32) -0.1043 estimate D2E/DX2 ! ! D90 D(28,29,30,25) -0.2457 estimate D2E/DX2 ! ! D91 D(28,29,30,31) 178.9953 estimate D2E/DX2 ! ! D92 D(32,29,30,25) -179.8973 estimate D2E/DX2 ! ! D93 D(32,29,30,31) -0.6563 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= 205 maximum allowed number of steps= 222. 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 1.540513 3 6 0 1.396127 0.000000 2.153345 4 6 0 1.387041 0.024124 3.671208 5 6 0 2.735267 0.173348 4.347117 6 1 0 2.633254 0.018378 5.419629 7 1 0 3.461801 -0.530154 3.932689 8 1 0 3.124760 1.179561 4.164213 9 8 0 0.364222 -0.067417 4.315013 10 1 0 1.966075 -0.885053 1.847400 11 1 0 1.977919 0.855450 1.796323 12 1 0 -0.527798 0.890250 1.884529 13 1 0 -0.556861 -0.863093 1.908443 14 6 0 -1.413504 0.092122 -0.598285 15 6 0 -2.556786 0.326732 0.165449 16 6 0 -3.804331 0.461025 -0.440080 17 6 0 -3.930635 0.371441 -1.820164 18 6 0 -2.798910 0.134432 -2.594691 19 6 0 -1.558432 -0.012022 -1.987551 20 1 0 -0.691925 -0.231863 -2.601829 21 1 0 -2.883771 0.049786 -3.671732 22 1 0 -4.901525 0.478382 -2.288963 23 1 0 -4.678653 0.638635 0.175044 24 1 0 -2.491453 0.405215 1.241785 25 6 0 0.717177 -1.255233 -0.526653 26 6 0 1.959497 -1.175061 -1.152305 27 6 0 2.607265 -2.325693 -1.598782 28 6 0 2.024100 -3.573486 -1.419646 29 6 0 0.784154 -3.664143 -0.791996 30 6 0 0.137728 -2.515809 -0.353020 31 1 0 -0.834442 -2.601869 0.118986 32 1 0 0.316837 -4.631493 -0.649132 33 1 0 2.527425 -4.468309 -1.766031 34 1 0 3.571993 -2.241971 -2.085909 35 1 0 2.421106 -0.205501 -1.282963 36 8 0 0.728565 1.189849 -0.374883 37 1 0 0.258561 1.958373 -0.033255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540513 0.000000 3 C 2.566333 1.524708 0.000000 4 C 3.924567 2.542503 1.518082 0.000000 5 C 5.138985 3.922851 2.576041 1.515532 0.000000 6 H 6.025508 4.688487 3.492769 2.147105 1.088441 7 H 5.266039 4.241183 2.777433 2.163383 1.092940 8 H 5.338180 4.247269 2.902263 2.144239 1.094361 9 O 4.330883 2.799117 2.396286 1.212033 2.383454 10 H 2.839305 2.177831 1.096249 2.118528 2.821429 11 H 2.805483 2.170114 1.094413 2.134345 2.746888 12 H 2.150015 1.090625 2.136889 2.758442 4.150408 13 H 2.167297 1.091053 2.149202 2.770063 4.226044 14 C 1.537668 2.565333 3.933698 5.106490 6.455688 15 C 2.582883 2.921423 4.436666 5.285422 6.746533 16 C 3.857350 4.313726 5.829508 6.636559 8.109646 17 C 4.347512 5.184787 6.655910 7.652024 9.083439 18 C 3.818952 4.995186 6.337212 7.536301 8.877913 19 C 2.525711 3.856954 5.086903 6.379550 7.654949 20 H 2.702228 4.206129 5.198596 6.613518 7.758718 21 H 4.669072 5.957022 7.228521 8.494660 9.792385 22 H 5.430759 6.238484 7.721617 8.676176 10.121818 23 H 4.725282 4.915501 6.420629 7.028045 8.519912 24 H 2.813106 2.541806 4.013530 4.592389 6.084033 25 C 1.538608 2.522524 3.036275 4.439313 5.465086 26 C 2.558945 3.531524 3.553234 5.003201 5.715214 27 C 3.842237 4.697005 4.577571 5.897743 6.450993 28 C 4.345362 5.062541 5.092191 6.266213 6.913760 29 C 3.829895 4.413778 4.740832 5.821252 6.704004 30 C 2.544187 3.151782 3.767589 4.920005 6.005836 31 H 2.734991 3.080058 3.985446 4.944604 6.190456 32 H 4.687482 5.132802 5.519916 6.440919 7.341512 33 H 5.428861 6.106300 6.050382 7.144648 7.678461 34 H 4.704953 5.562059 5.266127 6.561524 6.922262 35 H 2.747723 3.725051 3.591799 5.066145 5.651551 36 O 1.444675 2.369661 2.872859 4.261849 5.230432 37 H 1.975648 2.525633 3.148094 4.328721 5.339293 6 7 8 9 10 6 H 0.000000 7 H 1.788399 0.000000 8 H 1.779324 1.757933 0.000000 9 O 2.525082 3.155201 3.032865 0.000000 10 H 3.744615 2.590672 3.312524 3.053453 0.000000 11 H 3.776043 2.947179 2.650886 3.130415 1.741293 12 H 4.821757 4.704190 4.315303 2.760449 3.061451 13 H 4.825169 4.511991 4.776534 2.696864 2.523770 14 C 7.252377 6.684725 6.667815 5.227453 4.284600 15 C 7.391753 7.151904 6.999815 5.089846 4.975304 16 C 8.716343 8.538162 8.350337 6.345629 6.351541 17 C 9.778748 9.410436 9.286788 7.501920 7.056982 18 C 9.682521 9.068895 9.047926 7.601985 6.593679 19 C 8.511021 7.779488 7.822811 6.589536 5.281210 20 H 8.686957 7.748699 7.895476 6.998943 5.223720 21 H 10.634444 9.921180 9.938857 8.622720 7.406466 22 H 10.789202 10.472407 10.322615 8.463953 8.132181 23 H 9.019666 9.041733 8.780622 6.562655 7.019316 24 H 6.623190 6.599781 6.378249 4.221729 4.679863 25 C 6.375869 5.286249 5.807659 4.997721 2.707933 26 C 6.713312 5.341346 5.930215 5.802012 3.013698 27 C 7.399557 5.878040 6.765111 6.715953 3.789820 28 C 7.749080 6.322684 7.415011 6.923440 4.231385 29 C 7.454155 6.270113 7.314637 6.260537 4.010821 30 C 6.780357 5.775775 6.556182 5.276027 3.293032 31 H 6.854738 6.106884 6.807229 5.046473 3.711841 32 H 7.988551 6.906870 8.051154 6.743573 4.794629 33 H 8.472029 6.989816 8.211154 7.811939 5.119738 34 H 7.894525 6.258273 7.139393 7.482666 4.459946 35 H 6.709685 5.328364 5.664385 5.965499 3.235431 36 O 6.211003 5.383695 5.132763 4.869148 3.282559 37 H 6.255932 5.672937 5.142021 4.798169 3.812812 11 12 13 14 15 11 H 0.000000 12 H 2.507510 0.000000 13 H 3.064485 1.753747 0.000000 14 C 4.221204 2.754242 2.816018 0.000000 15 C 4.847973 2.718378 2.907475 1.394785 0.000000 16 C 6.212205 4.040261 4.220771 2.424288 1.393223 17 C 6.944369 5.056997 5.177735 2.811931 2.414978 18 C 6.528321 5.078644 5.128358 2.430387 2.777405 19 C 5.251285 4.107226 4.111719 1.400682 2.397264 20 H 5.258713 4.627471 4.556231 2.154027 3.383425 21 H 7.361029 6.093359 6.114426 3.407280 3.861033 22 H 8.009899 6.059468 6.188205 3.895367 3.397784 23 H 6.854597 4.496137 4.716887 3.399693 2.144690 24 H 4.526092 2.122338 2.407423 2.155425 1.081169 25 C 3.382406 3.459315 2.776083 2.521963 3.701413 26 C 3.580185 4.435595 3.974614 3.645521 4.938489 27 C 4.694943 5.683693 4.944848 4.797229 6.067561 28 C 5.473579 6.111848 5.008369 5.091997 6.221635 29 C 5.343332 5.443115 4.115407 4.356231 5.292038 30 C 4.401292 4.129260 2.885852 3.044303 3.950855 31 H 4.761921 3.925057 2.510488 2.847346 3.397842 32 H 6.232655 6.133718 4.637389 5.030826 5.788372 33 H 6.429210 7.167645 6.001013 6.139387 7.250671 34 H 5.216016 6.510259 5.907926 5.702297 7.016322 35 H 3.286950 4.464271 4.414271 3.906610 5.211582 36 O 2.527221 2.602528 3.328734 2.417307 3.439544 37 H 2.742259 2.331768 3.520763 2.568648 3.260049 16 17 18 19 20 16 C 0.000000 17 C 1.388744 0.000000 18 C 2.399977 1.391714 0.000000 19 C 2.768123 2.408819 1.388832 0.000000 20 H 3.852314 3.385885 2.138599 1.084667 0.000000 21 H 3.385280 2.151207 1.083689 2.144017 2.455241 22 H 2.150001 1.083437 2.152385 3.392288 4.280545 23 H 1.083679 2.147506 3.385128 3.851747 4.935868 24 H 2.134346 3.383477 3.858290 3.387215 4.291566 25 C 4.837053 5.091306 4.309387 2.976272 2.709098 26 C 6.033718 6.126284 5.141759 3.798173 3.165562 27 C 7.086392 7.075852 6.022522 4.780925 4.034214 28 C 7.155937 7.154141 6.196032 5.083412 4.465511 29 C 6.180214 6.290652 5.524240 4.500560 4.151487 30 C 4.940542 5.200029 4.546725 3.437673 3.310872 31 H 4.302803 4.710338 4.325566 3.415987 3.611104 32 H 6.554500 6.666460 6.017236 5.162123 4.918066 33 H 8.133118 8.070480 7.088141 6.049941 5.386116 34 H 8.026525 7.949212 6.818691 5.594962 4.742120 35 H 6.317498 6.400474 5.393028 4.046060 3.380986 36 O 4.591578 4.946390 4.299364 3.045578 2.999724 37 H 4.349098 4.822942 4.385869 3.317107 3.506869 21 22 23 24 25 21 H 0.000000 22 H 2.483360 0.000000 23 H 4.285561 2.479251 0.000000 24 H 4.941952 4.275509 2.444640 0.000000 25 C 4.955948 6.138483 5.761432 4.022408 0.000000 26 C 5.595088 7.148390 7.008308 5.295271 1.393278 27 C 6.331785 8.044943 8.063392 6.443881 2.422349 28 C 6.502860 8.070789 8.075388 6.580539 2.807094 29 C 5.961528 7.192244 7.020778 5.605849 2.424405 30 C 5.169679 6.173097 5.781600 4.241271 1.398200 31 H 5.059700 5.641572 5.028118 3.612329 2.153556 32 H 6.426070 7.485398 7.308108 6.068813 3.402118 33 H 7.302460 8.940498 9.043020 7.614941 3.890618 34 H 7.031633 8.901801 9.026791 7.405843 3.399250 35 H 5.823497 7.422982 7.296913 5.557029 2.139466 36 O 5.021745 5.988973 5.462990 3.687517 2.449814 37 H 5.172569 5.822807 5.114800 3.405966 3.283448 26 27 28 29 30 26 C 0.000000 27 C 1.393880 0.000000 28 C 2.414143 1.388941 0.000000 29 C 2.776109 2.401267 1.392705 0.000000 30 C 2.399021 2.772486 2.411383 1.388969 0.000000 31 H 3.384975 3.856468 3.388612 2.139665 1.084118 32 H 3.859850 3.385943 2.151236 1.083772 2.143801 33 H 3.397747 2.150616 1.083525 2.152770 3.394040 34 H 2.147105 1.083975 2.147745 3.386565 3.856431 35 H 1.081759 2.151653 3.394056 3.857832 3.378777 36 O 2.777116 4.169710 5.045721 4.872197 3.752528 37 H 3.736825 5.130351 5.969980 5.697773 4.487221 31 32 33 34 35 31 H 0.000000 32 H 2.456588 0.000000 33 H 4.282410 2.482094 0.000000 34 H 4.940421 4.286045 2.479924 0.000000 35 H 4.278626 4.941569 4.291409 2.473150 0.000000 36 O 4.130863 5.842325 6.098028 4.773896 2.374091 37 H 4.691870 6.618839 7.032247 5.730192 3.304651 36 37 36 O 0.000000 37 H 0.963453 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.190359 -0.228866 0.547752 2 6 0 0.917455 -1.098902 -0.075920 3 6 0 2.326007 -0.686875 0.337536 4 6 0 3.410081 -1.564044 -0.262405 5 6 0 4.823659 -1.306382 0.219512 6 1 0 5.531608 -1.871201 -0.384220 7 1 0 5.062908 -0.240631 0.181406 8 1 0 4.914071 -1.616852 1.265007 9 8 0 3.168369 -2.426180 -1.079301 10 1 0 2.543391 0.345396 0.039334 11 1 0 2.431719 -0.700899 1.426742 12 1 0 0.756420 -2.133015 0.230906 13 1 0 0.837235 -1.072752 -1.163705 14 6 0 -1.604899 -0.715791 0.192214 15 6 0 -1.859461 -1.913750 -0.475258 16 6 0 -3.166176 -2.332669 -0.716244 17 6 0 -4.241901 -1.566156 -0.287428 18 6 0 -4.002997 -0.366887 0.377061 19 6 0 -2.699443 0.054842 0.604536 20 1 0 -2.529981 1.008918 1.091900 21 1 0 -4.832304 0.247912 0.706691 22 1 0 -5.257194 -1.895068 -0.474064 23 1 0 -3.338428 -3.265224 -1.240679 24 1 0 -1.043905 -2.534925 -0.818674 25 6 0 -0.011941 1.238038 0.119179 26 6 0 0.395538 2.216182 1.023844 27 6 0 0.578498 3.535114 0.611723 28 6 0 0.362658 3.892663 -0.712939 29 6 0 -0.041238 2.921195 -1.625488 30 6 0 -0.228552 1.608657 -1.211492 31 1 0 -0.558960 0.867645 -1.930549 32 1 0 -0.216250 3.187868 -2.661258 33 1 0 0.505240 4.917667 -1.033978 34 1 0 0.892984 4.282078 1.331546 35 1 0 0.575265 1.938143 2.053696 36 8 0 -0.011719 -0.360900 1.975246 37 1 0 -0.128589 -1.286638 2.215231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4362340 0.2926773 0.2048000 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9164699996 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.00D-06 NBF= 621 NBsUse= 618 1.00D-06 EigRej= 9.51D-07 NBFU= 618 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) = -809.333683051 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13259 -19.11545 -10.26390 -10.25057 -10.18866 Alpha occ. eigenvalues -- -10.18720 -10.17940 -10.17880 -10.17862 -10.17816 Alpha occ. eigenvalues -- -10.17795 -10.17766 -10.17755 -10.17715 -10.17658 Alpha occ. eigenvalues -- -10.17637 -10.17586 -10.17586 -10.17412 -1.04988 Alpha occ. eigenvalues -- -1.03701 -0.87161 -0.86165 -0.81167 -0.78049 Alpha occ. eigenvalues -- -0.75621 -0.75297 -0.75061 -0.74444 -0.68999 Alpha occ. eigenvalues -- -0.64193 -0.61694 -0.60892 -0.60398 -0.57705 Alpha occ. eigenvalues -- -0.54298 -0.52471 -0.52353 -0.50160 -0.48578 Alpha occ. eigenvalues -- -0.47999 -0.46817 -0.45929 -0.45392 -0.45064 Alpha occ. eigenvalues -- -0.44506 -0.43777 -0.43054 -0.42725 -0.42655 Alpha occ. eigenvalues -- -0.42217 -0.39618 -0.38151 -0.37727 -0.37340 Alpha occ. eigenvalues -- -0.36917 -0.36537 -0.35996 -0.35274 -0.35159 Alpha occ. eigenvalues -- -0.34523 -0.32416 -0.29687 -0.26271 -0.26229 Alpha occ. eigenvalues -- -0.26114 -0.25542 -0.24856 Alpha virt. eigenvalues -- -0.02580 -0.02522 -0.02209 -0.01968 -0.01188 Alpha virt. eigenvalues -- -0.00709 0.00555 0.00750 0.01475 0.01957 Alpha virt. eigenvalues -- 0.02720 0.03396 0.03655 0.03934 0.04521 Alpha virt. eigenvalues -- 0.04647 0.05318 0.05560 0.06378 0.06696 Alpha virt. eigenvalues -- 0.06844 0.07291 0.07444 0.08360 0.08850 Alpha virt. eigenvalues -- 0.09416 0.09572 0.09833 0.10199 0.10481 Alpha virt. eigenvalues -- 0.11106 0.11484 0.11946 0.12088 0.12663 Alpha virt. eigenvalues -- 0.13041 0.13661 0.13864 0.14243 0.14317 Alpha virt. eigenvalues -- 0.14852 0.15015 0.15249 0.15566 0.16076 Alpha virt. eigenvalues -- 0.16267 0.16357 0.16804 0.17205 0.17783 Alpha virt. eigenvalues -- 0.17954 0.18398 0.18711 0.18945 0.19072 Alpha virt. eigenvalues -- 0.19327 0.19806 0.20012 0.20318 0.20414 Alpha virt. eigenvalues -- 0.20754 0.20953 0.21072 0.21527 0.21799 Alpha virt. eigenvalues -- 0.22148 0.22420 0.22754 0.23280 0.23391 Alpha virt. eigenvalues -- 0.23429 0.23981 0.24516 0.24555 0.24909 Alpha virt. eigenvalues -- 0.25338 0.25666 0.25946 0.26178 0.26440 Alpha virt. eigenvalues -- 0.26601 0.26895 0.27271 0.27524 0.27817 Alpha virt. eigenvalues -- 0.28968 0.29324 0.29504 0.30178 0.30495 Alpha virt. eigenvalues -- 0.30649 0.31524 0.31772 0.32335 0.32617 Alpha virt. eigenvalues -- 0.32681 0.32747 0.33400 0.34052 0.35150 Alpha virt. eigenvalues -- 0.35748 0.35907 0.36646 0.36930 0.37221 Alpha virt. eigenvalues -- 0.38128 0.38666 0.39540 0.40663 0.41864 Alpha virt. eigenvalues -- 0.42089 0.43308 0.44055 0.44995 0.45467 Alpha virt. eigenvalues -- 0.45678 0.46146 0.47658 0.48481 0.49890 Alpha virt. eigenvalues -- 0.50129 0.50505 0.50616 0.51012 0.51219 Alpha virt. eigenvalues -- 0.52073 0.52117 0.52630 0.53065 0.53651 Alpha virt. eigenvalues -- 0.54117 0.54385 0.54808 0.55647 0.56059 Alpha virt. eigenvalues -- 0.56619 0.56934 0.57879 0.58656 0.58702 Alpha virt. eigenvalues -- 0.59665 0.60247 0.60855 0.61587 0.61630 Alpha virt. eigenvalues -- 0.61793 0.62501 0.63054 0.63605 0.64139 Alpha virt. eigenvalues -- 0.64403 0.64580 0.65030 0.65213 0.66027 Alpha virt. eigenvalues -- 0.66205 0.66464 0.66678 0.67467 0.67739 Alpha virt. eigenvalues -- 0.68173 0.69084 0.70115 0.70422 0.70587 Alpha virt. eigenvalues -- 0.70940 0.71631 0.71876 0.72641 0.73149 Alpha virt. eigenvalues -- 0.73728 0.73801 0.74623 0.75019 0.75349 Alpha virt. eigenvalues -- 0.75779 0.76572 0.77049 0.77340 0.78549 Alpha virt. eigenvalues -- 0.78629 0.79595 0.79793 0.80093 0.81131 Alpha virt. eigenvalues -- 0.81272 0.81517 0.81852 0.82346 0.83030 Alpha virt. eigenvalues -- 0.83085 0.83375 0.84282 0.84574 0.84640 Alpha virt. eigenvalues -- 0.85782 0.86250 0.86876 0.87903 0.88257 Alpha virt. eigenvalues -- 0.89643 0.90636 0.92266 0.93366 0.94875 Alpha virt. eigenvalues -- 0.95485 0.96273 0.97725 0.98740 1.00152 Alpha virt. eigenvalues -- 1.00409 1.00943 1.02273 1.02977 1.03639 Alpha virt. eigenvalues -- 1.04185 1.06141 1.07048 1.07569 1.08407 Alpha virt. eigenvalues -- 1.08801 1.10685 1.10859 1.11702 1.12299 Alpha virt. eigenvalues -- 1.13273 1.14469 1.14959 1.16784 1.17086 Alpha virt. eigenvalues -- 1.18024 1.19281 1.19676 1.20686 1.21224 Alpha virt. eigenvalues -- 1.21794 1.22813 1.23440 1.24361 1.24897 Alpha virt. eigenvalues -- 1.25441 1.25804 1.27450 1.27641 1.28518 Alpha virt. eigenvalues -- 1.29744 1.30253 1.31226 1.31372 1.32237 Alpha virt. eigenvalues -- 1.32825 1.33640 1.34136 1.35067 1.35313 Alpha virt. eigenvalues -- 1.35796 1.36583 1.36947 1.37705 1.38631 Alpha virt. eigenvalues -- 1.38869 1.39534 1.40440 1.42617 1.44298 Alpha virt. eigenvalues -- 1.44380 1.45291 1.46898 1.47946 1.48615 Alpha virt. eigenvalues -- 1.49346 1.50435 1.50923 1.52935 1.54099 Alpha virt. eigenvalues -- 1.55043 1.55737 1.56050 1.56892 1.57416 Alpha virt. eigenvalues -- 1.58354 1.59684 1.60927 1.62115 1.63009 Alpha virt. eigenvalues -- 1.63976 1.64892 1.65328 1.65505 1.66852 Alpha virt. eigenvalues -- 1.68641 1.68938 1.69996 1.71133 1.73911 Alpha virt. eigenvalues -- 1.76263 1.77642 1.78573 1.79761 1.80285 Alpha virt. eigenvalues -- 1.81384 1.82830 1.83750 1.84977 1.86504 Alpha virt. eigenvalues -- 1.87911 1.91016 1.91731 1.93057 1.94063 Alpha virt. eigenvalues -- 1.96026 1.97072 1.98659 1.99795 2.01295 Alpha virt. eigenvalues -- 2.01642 2.03093 2.06190 2.10850 2.12285 Alpha virt. eigenvalues -- 2.15277 2.16310 2.17999 2.20429 2.21046 Alpha virt. eigenvalues -- 2.23778 2.24504 2.24580 2.26004 2.26402 Alpha virt. eigenvalues -- 2.28808 2.30819 2.31563 2.34108 2.35180 Alpha virt. eigenvalues -- 2.35584 2.35698 2.36513 2.36648 2.39802 Alpha virt. eigenvalues -- 2.42782 2.43576 2.44346 2.46207 2.48771 Alpha virt. eigenvalues -- 2.51863 2.54155 2.56487 2.59718 2.60962 Alpha virt. eigenvalues -- 2.61876 2.63052 2.65531 2.66178 2.66889 Alpha virt. eigenvalues -- 2.67184 2.67726 2.68155 2.69267 2.71316 Alpha virt. eigenvalues -- 2.73954 2.74827 2.75250 2.75992 2.76369 Alpha virt. eigenvalues -- 2.76816 2.77581 2.79648 2.81466 2.81976 Alpha virt. eigenvalues -- 2.84359 2.84694 2.85210 2.85563 2.85618 Alpha virt. eigenvalues -- 2.88366 2.89081 2.90919 2.91784 2.92516 Alpha virt. eigenvalues -- 2.94254 2.94604 2.96651 2.97722 2.99670 Alpha virt. eigenvalues -- 3.00177 3.01491 3.02546 3.05040 3.07154 Alpha virt. eigenvalues -- 3.08171 3.08961 3.09708 3.13021 3.13633 Alpha virt. eigenvalues -- 3.14515 3.15920 3.16211 3.17806 3.17896 Alpha virt. eigenvalues -- 3.19418 3.20478 3.21449 3.22964 3.23448 Alpha virt. eigenvalues -- 3.26979 3.27294 3.29291 3.30069 3.30913 Alpha virt. eigenvalues -- 3.31481 3.31700 3.32689 3.32841 3.33343 Alpha virt. eigenvalues -- 3.34233 3.34791 3.35520 3.36228 3.37756 Alpha virt. eigenvalues -- 3.39142 3.40215 3.40557 3.41976 3.44109 Alpha virt. eigenvalues -- 3.44952 3.45255 3.46094 3.46405 3.48544 Alpha virt. eigenvalues -- 3.50245 3.50455 3.51245 3.51878 3.52439 Alpha virt. eigenvalues -- 3.53264 3.53996 3.55591 3.56898 3.57504 Alpha virt. eigenvalues -- 3.58184 3.59009 3.59556 3.59922 3.60994 Alpha virt. eigenvalues -- 3.61165 3.62033 3.63394 3.64641 3.64711 Alpha virt. eigenvalues -- 3.65814 3.66743 3.67803 3.69565 3.70235 Alpha virt. eigenvalues -- 3.71066 3.72137 3.73912 3.75090 3.75724 Alpha virt. eigenvalues -- 3.76538 3.76616 3.77047 3.77833 3.79641 Alpha virt. eigenvalues -- 3.81250 3.81759 3.82299 3.83083 3.84554 Alpha virt. eigenvalues -- 3.85833 3.86160 3.88404 3.88864 3.90586 Alpha virt. eigenvalues -- 3.91447 3.92162 3.93591 3.94449 3.94895 Alpha virt. eigenvalues -- 3.95501 3.96394 3.96830 3.98462 4.00123 Alpha virt. eigenvalues -- 4.01092 4.04563 4.06469 4.08571 4.10985 Alpha virt. eigenvalues -- 4.15699 4.18027 4.19621 4.21379 4.24792 Alpha virt. eigenvalues -- 4.25579 4.27681 4.29654 4.30996 4.37536 Alpha virt. eigenvalues -- 4.42233 4.47578 4.54245 4.54558 4.55327 Alpha virt. eigenvalues -- 4.61299 4.62978 4.67077 4.68919 4.83892 Alpha virt. eigenvalues -- 4.84624 4.87198 4.96237 5.09984 5.22721 Alpha virt. eigenvalues -- 5.29932 5.30968 5.36039 5.55298 5.86076 Alpha virt. eigenvalues -- 6.00202 6.83581 6.88290 6.93843 7.07031 Alpha virt. eigenvalues -- 7.08196 7.12445 7.23641 7.23965 7.26620 Alpha virt. eigenvalues -- 7.40917 23.70470 23.72237 23.90087 23.92638 Alpha virt. eigenvalues -- 23.98450 24.00828 24.01321 24.03708 24.05414 Alpha virt. eigenvalues -- 24.08181 24.09251 24.11651 24.14550 24.14970 Alpha virt. eigenvalues -- 24.15926 24.17953 24.23707 50.00729 50.09437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.726230 0.318113 -0.379997 -0.359198 -0.108139 -0.000522 2 C 0.318113 9.536694 -1.016449 0.494921 -0.047468 0.003893 3 C -0.379997 -1.016449 8.969289 -0.135612 -0.009786 -0.004940 4 C -0.359198 0.494921 -0.135612 5.610658 0.104100 -0.062402 5 C -0.108139 -0.047468 -0.009786 0.104100 5.552093 0.444463 6 H -0.000522 0.003893 -0.004940 -0.062402 0.444463 0.517881 7 H 0.002936 -0.012234 0.031540 -0.042748 0.386440 -0.024438 8 H 0.011198 -0.003049 0.030286 -0.043111 0.365747 -0.022663 9 O 0.003784 -0.040942 -0.030745 0.334358 -0.061418 0.004673 10 H 0.037610 -0.062963 0.446832 -0.015240 -0.011308 -0.000214 11 H 0.001821 -0.027022 0.401112 -0.100182 0.019041 0.000148 12 H 0.030952 0.428566 -0.193208 0.004130 -0.000462 -0.000015 13 H -0.082175 0.463676 -0.039908 0.000191 0.007498 -0.000014 14 C 0.110376 -1.186948 -0.002927 -0.120421 -0.015117 -0.000157 15 C -0.443402 -0.404744 -0.693470 -0.000732 0.009116 0.000051 16 C -0.066252 -0.780851 -0.003575 -0.013566 0.002956 0.000001 17 C -0.248966 -0.072565 -0.057321 0.001257 0.000190 0.000000 18 C -0.485066 -0.254147 -0.041538 -0.013015 -0.001333 0.000000 19 C 0.023850 0.225012 -0.292451 -0.020459 -0.005452 0.000001 20 H 0.009497 0.009565 -0.003356 0.000035 -0.000017 0.000000 21 H -0.000528 -0.000760 -0.000019 0.000001 -0.000000 0.000000 22 H 0.001026 0.000875 0.000007 0.000004 0.000000 -0.000000 23 H 0.002079 -0.003617 -0.000430 -0.000108 -0.000006 0.000000 24 H -0.009432 -0.023446 -0.012074 -0.000248 -0.000445 0.000000 25 C -1.976120 -1.158941 -1.101276 -0.020507 -0.039844 0.000349 26 C 0.668976 0.372663 0.165232 0.005357 0.011512 0.000077 27 C -0.592624 -0.077949 -0.136960 -0.009191 -0.007255 0.000074 28 C 0.030392 -0.017203 0.071804 0.005016 0.000848 -0.000024 29 C -0.259345 -0.052738 -0.106426 0.000478 -0.000842 -0.000027 30 C 0.379350 -0.497762 0.555228 -0.025489 -0.000801 -0.000497 31 H 0.017821 -0.009928 -0.002095 0.000778 0.000233 0.000000 32 H -0.002064 0.001153 -0.001717 0.000058 -0.000016 -0.000000 33 H -0.000215 0.000059 -0.000052 -0.000053 -0.000002 0.000000 34 H 0.001472 0.000914 -0.000703 0.000141 -0.000015 -0.000000 35 H 0.018237 -0.011650 0.002382 -0.002155 0.000176 0.000000 36 O -0.186889 0.027815 0.146373 0.012295 0.010703 -0.000009 37 H 0.116217 -0.014026 -0.020236 -0.000392 0.000538 -0.000000 7 8 9 10 11 12 1 C 0.002936 0.011198 0.003784 0.037610 0.001821 0.030952 2 C -0.012234 -0.003049 -0.040942 -0.062963 -0.027022 0.428566 3 C 0.031540 0.030286 -0.030745 0.446832 0.401112 -0.193208 4 C -0.042748 -0.043111 0.334358 -0.015240 -0.100182 0.004130 5 C 0.386440 0.365747 -0.061418 -0.011308 0.019041 -0.000462 6 H -0.024438 -0.022663 0.004673 -0.000214 0.000148 -0.000015 7 H 0.553145 -0.029860 0.003655 0.001793 -0.000627 -0.000051 8 H -0.029860 0.547723 0.000674 0.000311 0.000992 0.000004 9 O 0.003655 0.000674 8.162903 -0.001433 -0.000205 0.005962 10 H 0.001793 0.000311 -0.001433 0.557472 -0.037144 0.007986 11 H -0.000627 0.000992 -0.000205 -0.037144 0.556044 -0.005529 12 H -0.000051 0.000004 0.005962 0.007986 -0.005529 0.589434 13 H -0.000015 -0.000037 0.009022 -0.005582 0.007203 -0.033835 14 C 0.000449 0.000475 0.004360 0.024559 -0.027131 -0.000933 15 C -0.000534 -0.000244 0.029212 -0.018451 0.016594 0.061219 16 C -0.000027 -0.000023 0.007980 -0.002540 0.002261 0.004966 17 C -0.000001 -0.000002 0.000590 -0.000017 0.000022 0.000796 18 C 0.000004 0.000009 -0.000456 -0.000352 0.000610 -0.003314 19 C 0.000062 0.000136 -0.000527 0.001327 0.001157 -0.017524 20 H 0.000000 -0.000000 -0.000000 0.000021 0.000001 -0.000012 21 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 23 H -0.000000 0.000000 -0.000001 0.000000 0.000000 0.000051 24 H 0.000000 0.000000 -0.000204 -0.000006 0.000003 -0.000229 25 C -0.002803 0.001545 0.018005 -0.090778 0.048976 0.007647 26 C -0.001496 -0.000257 0.002975 -0.008874 0.021649 -0.040197 27 C -0.001183 -0.000058 0.000030 -0.024572 0.011221 0.004449 28 C 0.000167 0.000009 -0.000452 0.003913 -0.001410 -0.000862 29 C -0.000281 0.000005 0.000147 -0.006441 0.000853 0.002935 30 C 0.003246 0.000341 -0.015545 0.056405 -0.034435 0.047795 31 H -0.000001 -0.000000 0.000184 -0.000313 0.000050 -0.000306 32 H 0.000000 -0.000000 -0.000001 -0.000013 -0.000000 -0.000002 33 H 0.000000 -0.000000 0.000000 -0.000004 0.000000 0.000000 34 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000001 -0.000002 35 H -0.000001 -0.000005 -0.000008 -0.000771 -0.000157 -0.000166 36 O 0.000048 -0.000143 0.001183 -0.002065 -0.007062 -0.023423 37 H -0.000008 -0.000004 0.000355 0.000438 0.000321 0.000762 13 14 15 16 17 18 1 C -0.082175 0.110376 -0.443402 -0.066252 -0.248966 -0.485066 2 C 0.463676 -1.186948 -0.404744 -0.780851 -0.072565 -0.254147 3 C -0.039908 -0.002927 -0.693470 -0.003575 -0.057321 -0.041538 4 C 0.000191 -0.120421 -0.000732 -0.013566 0.001257 -0.013015 5 C 0.007498 -0.015117 0.009116 0.002956 0.000190 -0.001333 6 H -0.000014 -0.000157 0.000051 0.000001 0.000000 0.000000 7 H -0.000015 0.000449 -0.000534 -0.000027 -0.000001 0.000004 8 H -0.000037 0.000475 -0.000244 -0.000023 -0.000002 0.000009 9 O 0.009022 0.004360 0.029212 0.007980 0.000590 -0.000456 10 H -0.005582 0.024559 -0.018451 -0.002540 -0.000017 -0.000352 11 H 0.007203 -0.027131 0.016594 0.002261 0.000022 0.000610 12 H -0.033835 -0.000933 0.061219 0.004966 0.000796 -0.003314 13 H 0.529281 -0.042171 -0.012918 -0.001607 0.000757 0.001088 14 C -0.042171 7.955335 0.294043 -0.516167 -0.571953 -0.248103 15 C -0.012918 0.294043 6.919193 0.149615 0.086283 -0.406885 16 C -0.001607 -0.516167 0.149615 7.274263 0.435482 0.256747 17 C 0.000757 -0.571953 0.086283 0.435482 5.525590 0.361863 18 C 0.001088 -0.248103 -0.406885 0.256747 0.361863 7.594773 19 C 0.018711 -0.090840 -0.112469 -1.144695 0.354448 -1.085455 20 H 0.000046 -0.076333 0.005395 -0.009229 0.024415 -0.088142 21 H -0.000001 0.012336 0.000331 0.013490 -0.061892 0.413613 22 H -0.000001 0.003150 0.012901 -0.055664 0.424014 -0.065264 23 H 0.000022 0.015150 -0.016931 0.395131 -0.068894 0.017920 24 H -0.000717 -0.041829 0.411744 -0.031628 0.023141 0.000926 25 C 0.032899 -0.123561 0.616034 0.521124 -0.132825 0.414049 26 C 0.047475 -1.689378 -0.477736 -0.132470 0.036465 0.226427 27 C -0.002760 0.142151 0.138648 0.051295 -0.012715 0.038905 28 C 0.001180 -0.084698 -0.055022 -0.019241 0.005911 0.005054 29 C 0.007310 0.226579 0.206887 0.071988 -0.001208 -0.009778 30 C -0.060178 1.346467 0.003038 -0.066261 0.057756 -0.313993 31 H 0.000987 0.010866 -0.018954 -0.008268 0.000004 0.001823 32 H -0.000003 0.002045 0.001475 0.000320 -0.000080 -0.000499 33 H 0.000001 0.000297 0.000127 0.000009 -0.000000 -0.000204 34 H -0.000001 -0.000084 -0.000080 -0.000004 -0.000011 0.000011 35 H -0.000040 0.007480 -0.001143 -0.000040 0.000086 -0.002704 36 O 0.010504 -0.029013 0.081262 0.024753 0.001393 -0.020611 37 H 0.000170 0.071187 -0.058158 -0.029401 0.001051 0.005017 19 20 21 22 23 24 1 C 0.023850 0.009497 -0.000528 0.001026 0.002079 -0.009432 2 C 0.225012 0.009565 -0.000760 0.000875 -0.003617 -0.023446 3 C -0.292451 -0.003356 -0.000019 0.000007 -0.000430 -0.012074 4 C -0.020459 0.000035 0.000001 0.000004 -0.000108 -0.000248 5 C -0.005452 -0.000017 -0.000000 0.000000 -0.000006 -0.000445 6 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 7 H 0.000062 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 H 0.000136 -0.000000 0.000000 0.000000 0.000000 0.000000 9 O -0.000527 -0.000000 -0.000000 0.000000 -0.000001 -0.000204 10 H 0.001327 0.000021 -0.000000 0.000000 0.000000 -0.000006 11 H 0.001157 0.000001 0.000000 -0.000000 0.000000 0.000003 12 H -0.017524 -0.000012 0.000000 -0.000001 0.000051 -0.000229 13 H 0.018711 0.000046 -0.000001 -0.000001 0.000022 -0.000717 14 C -0.090840 -0.076333 0.012336 0.003150 0.015150 -0.041829 15 C -0.112469 0.005395 0.000331 0.012901 -0.016931 0.411744 16 C -1.144695 -0.009229 0.013490 -0.055664 0.395131 -0.031628 17 C 0.354448 0.024415 -0.061892 0.424014 -0.068894 0.023141 18 C -1.085455 -0.088142 0.413613 -0.065264 0.017920 0.000926 19 C 8.440591 0.482399 -0.041662 0.016095 -0.004154 0.018324 20 H 0.482399 0.565241 -0.006162 -0.000392 0.000092 -0.000427 21 H -0.041662 -0.006162 0.591778 -0.005750 -0.000425 0.000109 22 H 0.016095 -0.000392 -0.005750 0.591529 -0.005767 -0.000467 23 H -0.004154 0.000092 -0.000425 -0.005767 0.590156 -0.005468 24 H 0.018324 -0.000427 0.000109 -0.000467 -0.005468 0.568192 25 C -1.125694 -0.032384 0.001174 -0.000225 -0.000161 -0.004148 26 C 1.277185 0.060941 0.000546 0.000060 -0.000031 -0.001963 27 C -0.243676 -0.009611 0.000188 -0.000014 0.000023 -0.000264 28 C 0.125702 0.002915 -0.000055 -0.000000 -0.000011 0.000193 29 C -0.164348 -0.009470 -0.000078 -0.000148 0.000063 -0.000379 30 C -0.262145 -0.029019 -0.000788 -0.000538 0.000373 0.005277 31 H 0.028024 -0.000059 -0.000005 0.000002 -0.000013 -0.000189 32 H -0.002776 -0.000010 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000609 -0.000000 -0.000000 0.000000 0.000000 0.000000 34 H -0.000145 -0.000017 0.000000 0.000000 -0.000000 -0.000000 35 H 0.003697 -0.000226 0.000001 0.000000 -0.000000 0.000004 36 O -0.090505 -0.000810 0.000136 -0.000012 0.000022 -0.000512 37 H 0.030386 0.000432 0.000002 -0.000001 0.000015 0.000282 25 26 27 28 29 30 1 C -1.976120 0.668976 -0.592624 0.030392 -0.259345 0.379350 2 C -1.158941 0.372663 -0.077949 -0.017203 -0.052738 -0.497762 3 C -1.101276 0.165232 -0.136960 0.071804 -0.106426 0.555228 4 C -0.020507 0.005357 -0.009191 0.005016 0.000478 -0.025489 5 C -0.039844 0.011512 -0.007255 0.000848 -0.000842 -0.000801 6 H 0.000349 0.000077 0.000074 -0.000024 -0.000027 -0.000497 7 H -0.002803 -0.001496 -0.001183 0.000167 -0.000281 0.003246 8 H 0.001545 -0.000257 -0.000058 0.000009 0.000005 0.000341 9 O 0.018005 0.002975 0.000030 -0.000452 0.000147 -0.015545 10 H -0.090778 -0.008874 -0.024572 0.003913 -0.006441 0.056405 11 H 0.048976 0.021649 0.011221 -0.001410 0.000853 -0.034435 12 H 0.007647 -0.040197 0.004449 -0.000862 0.002935 0.047795 13 H 0.032899 0.047475 -0.002760 0.001180 0.007310 -0.060178 14 C -0.123561 -1.689378 0.142151 -0.084698 0.226579 1.346467 15 C 0.616034 -0.477736 0.138648 -0.055022 0.206887 0.003038 16 C 0.521124 -0.132470 0.051295 -0.019241 0.071988 -0.066261 17 C -0.132825 0.036465 -0.012715 0.005911 -0.001208 0.057756 18 C 0.414049 0.226427 0.038905 0.005054 -0.009778 -0.313993 19 C -1.125694 1.277185 -0.243676 0.125702 -0.164348 -0.262145 20 H -0.032384 0.060941 -0.009611 0.002915 -0.009470 -0.029019 21 H 0.001174 0.000546 0.000188 -0.000055 -0.000078 -0.000788 22 H -0.000225 0.000060 -0.000014 -0.000000 -0.000148 -0.000538 23 H -0.000161 -0.000031 0.000023 -0.000011 0.000063 0.000373 24 H -0.004148 -0.001963 -0.000264 0.000193 -0.000379 0.005277 25 C 14.309569 -2.685409 1.297291 -1.005742 0.415694 -2.843774 26 C -2.685409 13.707093 -1.793584 0.682429 -0.958861 -3.835071 27 C 1.297291 -1.793584 6.827003 -0.020992 0.804784 -0.548661 28 C -1.005742 0.682429 -0.020992 5.463345 -0.033514 0.553716 29 C 0.415694 -0.958861 0.804784 -0.033514 6.656462 -0.714357 30 C -2.843774 -3.835071 -0.548661 0.553716 -0.714357 12.360073 31 H -0.060321 0.049080 -0.017563 0.026816 -0.099259 0.419432 32 H 0.030045 -0.014383 0.023931 -0.078214 0.414337 -0.036819 33 H -0.001091 0.010802 -0.058462 0.431328 -0.076018 0.031267 34 H 0.003629 -0.047257 0.431113 -0.062112 0.022705 -0.013670 35 H -0.053398 0.421835 -0.103217 0.029840 -0.011944 0.054062 36 O 0.168671 -0.220773 0.053580 -0.001669 0.004193 0.046026 37 H -0.008710 -0.023970 -0.014648 -0.000015 -0.001105 0.008799 31 32 33 34 35 36 1 C 0.017821 -0.002064 -0.000215 0.001472 0.018237 -0.186889 2 C -0.009928 0.001153 0.000059 0.000914 -0.011650 0.027815 3 C -0.002095 -0.001717 -0.000052 -0.000703 0.002382 0.146373 4 C 0.000778 0.000058 -0.000053 0.000141 -0.002155 0.012295 5 C 0.000233 -0.000016 -0.000002 -0.000015 0.000176 0.010703 6 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000009 7 H -0.000001 0.000000 0.000000 0.000000 -0.000001 0.000048 8 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000005 -0.000143 9 O 0.000184 -0.000001 0.000000 -0.000000 -0.000008 0.001183 10 H -0.000313 -0.000013 -0.000004 -0.000001 -0.000771 -0.002065 11 H 0.000050 -0.000000 0.000000 -0.000001 -0.000157 -0.007062 12 H -0.000306 -0.000002 0.000000 -0.000002 -0.000166 -0.023423 13 H 0.000987 -0.000003 0.000001 -0.000001 -0.000040 0.010504 14 C 0.010866 0.002045 0.000297 -0.000084 0.007480 -0.029013 15 C -0.018954 0.001475 0.000127 -0.000080 -0.001143 0.081262 16 C -0.008268 0.000320 0.000009 -0.000004 -0.000040 0.024753 17 C 0.000004 -0.000080 -0.000000 -0.000011 0.000086 0.001393 18 C 0.001823 -0.000499 -0.000204 0.000011 -0.002704 -0.020611 19 C 0.028024 -0.002776 -0.000609 -0.000145 0.003697 -0.090505 20 H -0.000059 -0.000010 -0.000000 -0.000017 -0.000226 -0.000810 21 H -0.000005 0.000000 -0.000000 0.000000 0.000001 0.000136 22 H 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000012 23 H -0.000013 -0.000000 0.000000 -0.000000 -0.000000 0.000022 24 H -0.000189 0.000000 0.000000 -0.000000 0.000004 -0.000512 25 C -0.060321 0.030045 -0.001091 0.003629 -0.053398 0.168671 26 C 0.049080 -0.014383 0.010802 -0.047257 0.421835 -0.220773 27 C -0.017563 0.023931 -0.058462 0.431113 -0.103217 0.053580 28 C 0.026816 -0.078214 0.431328 -0.062112 0.029840 -0.001669 29 C -0.099259 0.414337 -0.076018 0.022705 -0.011944 0.004193 30 C 0.419432 -0.036819 0.031267 -0.013670 0.054062 0.046026 31 H 0.560362 -0.005252 -0.000414 0.000100 -0.000405 0.000486 32 H -0.005252 0.589110 -0.005602 -0.000428 0.000090 0.000020 33 H -0.000414 -0.005602 0.591641 -0.005901 -0.000411 -0.000007 34 H 0.000100 -0.000428 -0.005901 0.591189 -0.005412 0.000082 35 H -0.000405 0.000090 -0.000411 -0.005412 0.537706 -0.000395 36 O 0.000486 0.000020 -0.000007 0.000082 -0.000395 8.186536 37 H -0.000117 -0.000001 0.000000 -0.000006 -0.001546 0.203527 37 1 C 0.116217 2 C -0.014026 3 C -0.020236 4 C -0.000392 5 C 0.000538 6 H -0.000000 7 H -0.000008 8 H -0.000004 9 O 0.000355 10 H 0.000438 11 H 0.000321 12 H 0.000762 13 H 0.000170 14 C 0.071187 15 C -0.058158 16 C -0.029401 17 C 0.001051 18 C 0.005017 19 C 0.030386 20 H 0.000432 21 H 0.000002 22 H -0.000001 23 H 0.000015 24 H 0.000282 25 C -0.008710 26 C -0.023970 27 C -0.014648 28 C -0.000015 29 C -0.001105 30 C 0.008799 31 H -0.000117 32 H -0.000001 33 H 0.000000 34 H -0.000006 35 H -0.001546 36 O 0.203527 37 H 0.496824 Mulliken charges: 1 1 C 0.688998 2 C -0.106520 3 C -0.532816 4 C 0.411050 5 C -0.605927 6 H 0.144312 7 H 0.132819 8 H 0.139996 9 O -0.438116 10 H 0.150414 11 H 0.150829 12 H 0.122416 13 H 0.143940 14 C 0.640461 15 C -0.321295 16 C -0.330870 17 C -0.113065 18 C -0.297981 19 C -0.341519 20 H 0.104679 21 H 0.084417 22 H 0.084581 23 H 0.084921 24 H 0.105883 25 C 0.581013 26 C 0.162931 27 C -0.148726 28 C -0.059342 29 C -0.328854 30 C -0.628852 31 H 0.106415 32 H 0.085295 33 H 0.083514 34 H 0.084492 35 H 0.120196 36 O -0.395708 37 H 0.236018 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.688998 2 C 0.159836 3 C -0.231572 4 C 0.411050 5 C -0.188799 9 O -0.438116 14 C 0.640461 15 C -0.215412 16 C -0.245949 17 C -0.028483 18 C -0.213564 19 C -0.236840 25 C 0.581013 26 C 0.283127 27 C -0.064235 28 C 0.024171 29 C -0.243559 30 C -0.522437 36 O -0.159690 Electronic spatial extent (au): = 5542.1526 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0296 Y= 1.0519 Z= 1.0823 Tot= 1.5096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.1846 YY= -112.5023 ZZ= -114.7564 XY= 7.2520 XZ= 7.5871 YZ= -5.7675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9632 YY= -1.3545 ZZ= -3.6087 XY= 7.2520 XZ= 7.5871 YZ= -5.7675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2412 YYY= 24.0679 ZZZ= 2.3188 XYY= -14.9043 XXY= -1.9534 XXZ= 22.8869 XZZ= 6.1814 YZZ= 3.9123 YYZ= 12.5625 XYZ= -23.3116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3881.3270 YYYY= -2611.2548 ZZZZ= -673.3901 XXXY= 5.5616 XXXZ= 46.9934 YYYX= 96.4832 YYYZ= -29.2777 ZZZX= 10.7017 ZZZY= -32.4893 XXYY= -1230.6138 XXZZ= -872.7970 YYZZ= -533.5351 XXYZ= -11.3448 YYXZ= 75.2958 ZZXY= -0.2424 N-N= 1.375916470000D+03 E-N=-4.635395567427D+03 KE= 8.059019742573D+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 -0.003544101 0.003279882 0.008780906 2 6 -0.001171234 -0.007716338 0.001760573 3 6 -0.000451228 -0.000264393 0.001043796 4 6 0.000135313 -0.000298473 0.000151265 5 6 -0.000041434 -0.000072225 -0.000012167 6 1 0.000005276 0.000011467 -0.000022149 7 1 0.000001099 0.000028817 0.000003511 8 1 0.000081697 0.000006958 0.000029690 9 8 -0.000095332 0.000312285 0.000128528 10 1 -0.000166204 0.000218333 -0.000222622 11 1 0.000447063 -0.000610586 -0.000072374 12 1 -0.001465005 0.000316630 0.001548700 13 1 -0.000712801 0.000745914 0.001943437 14 6 0.000010071 -0.000319721 -0.002589863 15 6 0.001001857 0.000122631 0.000045750 16 6 -0.001246406 0.000461282 -0.000639487 17 6 -0.000500334 0.000274465 0.001066923 18 6 0.001496310 -0.000791850 0.000861834 19 6 -0.000085898 -0.000686023 -0.001215872 20 1 -0.000115463 0.001724314 0.001071269 21 1 0.000055428 0.000058429 -0.000014716 22 1 -0.000127475 0.000052667 0.000088363 23 1 -0.000083124 -0.000065603 0.000027303 24 1 -0.000407868 -0.000264330 0.000390179 25 6 0.002865925 0.007362846 -0.001010031 26 6 0.000496928 0.001253089 0.000313849 27 6 0.000006986 0.000197847 0.000142739 28 6 -0.000158102 0.000083584 0.000045661 29 6 0.000445715 0.000369397 -0.000101294 30 6 -0.001501250 0.001405908 0.000797571 31 1 0.000013702 -0.000003270 -0.000134079 32 1 -0.000078461 0.000184871 0.000080537 33 1 -0.000021717 0.000010183 -0.000018505 34 1 -0.000088887 0.000072245 -0.000007026 35 1 -0.000214989 0.000158359 -0.000657260 36 8 0.008012749 -0.006004432 -0.012873611 37 1 -0.002798810 -0.001615161 -0.000731327 ------------------------------------------------------------------- Cartesian Forces: Max 0.012873611 RMS 0.002218013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010899615 RMS 0.001826143 Search for a local minimum. Step number 1 out of a maximum of 205 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 0.00255 0.00268 0.00439 0.00527 Eigenvalues --- 0.00543 0.00560 0.01101 0.01366 0.01376 Eigenvalues --- 0.02123 0.02146 0.02161 0.02168 0.02173 Eigenvalues --- 0.02175 0.02189 0.02191 0.02198 0.02205 Eigenvalues --- 0.02208 0.02212 0.02216 0.02218 0.02220 Eigenvalues --- 0.02226 0.03426 0.03957 0.04809 0.05070 Eigenvalues --- 0.05256 0.07008 0.07161 0.07406 0.07551 Eigenvalues --- 0.08475 0.09634 0.12312 0.12953 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17154 0.17664 Eigenvalues --- 0.21892 0.21950 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.23460 0.23472 0.24973 0.24990 Eigenvalues --- 0.25000 0.25000 0.28474 0.28643 0.28726 Eigenvalues --- 0.29918 0.30552 0.30801 0.34100 0.34308 Eigenvalues --- 0.34314 0.34475 0.34691 0.34741 0.34993 Eigenvalues --- 0.35436 0.35501 0.35518 0.35542 0.35552 Eigenvalues --- 0.35553 0.35572 0.35582 0.35783 0.35853 Eigenvalues --- 0.38951 0.42252 0.42373 0.42535 0.42577 Eigenvalues --- 0.46147 0.46343 0.46767 0.46802 0.47026 Eigenvalues --- 0.47079 0.47391 0.47424 0.54737 0.99002 RFO step: Lambda=-5.84413236D-03 EMin= 2.30036987D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08483092 RMS(Int)= 0.00233152 Iteration 2 RMS(Cart)= 0.00416373 RMS(Int)= 0.00029124 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00029122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91115 0.00628 0.00000 0.02161 0.02161 2.93276 R2 2.90577 0.00039 0.00000 0.00133 0.00133 2.90710 R3 2.90755 -0.00804 0.00000 -0.02751 -0.02751 2.88004 R4 2.73004 -0.00012 0.00000 -0.00029 -0.00029 2.72975 R5 2.88128 0.00034 0.00000 0.00110 0.00110 2.88238 R6 2.06098 0.00146 0.00000 0.00412 0.00412 2.06510 R7 2.06179 0.00043 0.00000 0.00122 0.00122 2.06301 R8 2.86876 0.00028 0.00000 0.00089 0.00089 2.86965 R9 2.07161 -0.00020 0.00000 -0.00058 -0.00058 2.07103 R10 2.06814 -0.00022 0.00000 -0.00062 -0.00062 2.06752 R11 2.86394 0.00004 0.00000 0.00012 0.00012 2.86406 R12 2.29041 0.00013 0.00000 0.00013 0.00013 2.29054 R13 2.05686 -0.00002 0.00000 -0.00007 -0.00007 2.05679 R14 2.06536 -0.00002 0.00000 -0.00006 -0.00006 2.06530 R15 2.06804 0.00003 0.00000 0.00009 0.00009 2.06813 R16 2.63576 0.00059 0.00000 0.00129 0.00129 2.63705 R17 2.64691 -0.00113 0.00000 -0.00253 -0.00252 2.64438 R18 2.63281 0.00072 0.00000 0.00164 0.00163 2.63444 R19 2.04311 0.00034 0.00000 0.00095 0.00095 2.04406 R20 2.62435 -0.00084 0.00000 -0.00166 -0.00166 2.62268 R21 2.04786 0.00007 0.00000 0.00020 0.00020 2.04806 R22 2.62996 0.00116 0.00000 0.00239 0.00239 2.63235 R23 2.04740 0.00008 0.00000 0.00022 0.00022 2.04762 R24 2.62451 -0.00096 0.00000 -0.00212 -0.00211 2.62240 R25 2.04788 0.00001 0.00000 0.00002 0.00002 2.04789 R26 2.04972 -0.00105 0.00000 -0.00291 -0.00291 2.04681 R27 2.63291 -0.00007 0.00000 -0.00016 -0.00016 2.63275 R28 2.64221 -0.00145 0.00000 -0.00318 -0.00318 2.63904 R29 2.63405 -0.00051 0.00000 -0.00104 -0.00104 2.63301 R30 2.04423 0.00013 0.00000 0.00036 0.00036 2.04458 R31 2.62472 0.00023 0.00000 0.00053 0.00053 2.62525 R32 2.04842 -0.00007 0.00000 -0.00020 -0.00020 2.04822 R33 2.63183 0.00027 0.00000 0.00059 0.00058 2.63242 R34 2.04757 -0.00001 0.00000 -0.00003 -0.00003 2.04753 R35 2.62477 -0.00025 0.00000 -0.00054 -0.00055 2.62422 R36 2.04803 -0.00012 0.00000 -0.00033 -0.00033 2.04770 R37 2.04869 -0.00007 0.00000 -0.00019 -0.00019 2.04849 R38 1.82066 -0.00018 0.00000 -0.00033 -0.00033 1.82033 A1 1.97044 -0.00369 0.00000 0.00279 0.00219 1.97262 A2 1.92015 -0.00084 0.00000 -0.00132 -0.00006 1.92010 A3 1.83329 0.01090 0.00000 0.08968 0.08976 1.92306 A4 1.92216 0.00434 0.00000 0.00157 0.00069 1.92285 A5 1.88944 -0.00152 0.00000 -0.00791 -0.01020 1.87924 A6 1.92626 -0.00938 0.00000 -0.08508 -0.08527 1.84099 A7 1.98442 0.00050 0.00000 0.00568 0.00565 1.99008 A8 1.89171 0.00002 0.00000 0.00549 0.00544 1.89715 A9 1.91476 0.00114 0.00000 0.01016 0.01019 1.92496 A10 1.89267 0.00034 0.00000 0.00480 0.00473 1.89740 A11 1.90901 -0.00128 0.00000 -0.01176 -0.01178 1.89723 A12 1.86749 -0.00081 0.00000 -0.01565 -0.01567 1.85181 A13 1.97838 0.00025 0.00000 0.00203 0.00202 1.98040 A14 1.94324 -0.00053 0.00000 -0.00522 -0.00522 1.93802 A15 1.93441 0.00049 0.00000 0.00531 0.00530 1.93971 A16 1.87024 0.00023 0.00000 0.00081 0.00081 1.87105 A17 1.89329 -0.00026 0.00000 0.00068 0.00066 1.89396 A18 1.83759 -0.00021 0.00000 -0.00409 -0.00409 1.83350 A19 2.02881 -0.00006 0.00000 -0.00025 -0.00026 2.02855 A20 2.13525 0.00012 0.00000 0.00047 0.00047 2.13572 A21 2.11913 -0.00006 0.00000 -0.00024 -0.00024 2.11888 A22 1.91991 -0.00001 0.00000 -0.00009 -0.00009 1.91982 A23 1.93786 -0.00000 0.00000 -0.00004 -0.00004 1.93782 A24 1.90987 0.00012 0.00000 0.00074 0.00074 1.91061 A25 1.92229 -0.00000 0.00000 -0.00007 -0.00007 1.92221 A26 1.90599 -0.00004 0.00000 -0.00020 -0.00020 1.90579 A27 1.86697 -0.00006 0.00000 -0.00033 -0.00033 1.86664 A28 2.15379 -0.00027 0.00000 -0.00109 -0.00111 2.15268 A29 2.06755 -0.00011 0.00000 -0.00049 -0.00050 2.06705 A30 2.06099 0.00037 0.00000 0.00131 0.00131 2.06230 A31 2.10855 0.00010 0.00000 0.00082 0.00081 2.10936 A32 2.10342 0.00034 0.00000 0.00193 0.00192 2.10534 A33 2.07122 -0.00044 0.00000 -0.00277 -0.00279 2.06843 A34 2.10265 -0.00063 0.00000 -0.00232 -0.00233 2.10032 A35 2.08465 0.00034 0.00000 0.00132 0.00132 2.08597 A36 2.09587 0.00029 0.00000 0.00102 0.00102 2.09689 A37 2.08298 0.00001 0.00000 0.00018 0.00018 2.08317 A38 2.10033 -0.00015 0.00000 -0.00094 -0.00094 2.09939 A39 2.09985 0.00014 0.00000 0.00078 0.00077 2.10062 A40 2.09554 0.00053 0.00000 0.00212 0.00212 2.09766 A41 2.09756 -0.00021 0.00000 -0.00068 -0.00071 2.09685 A42 2.08999 -0.00032 0.00000 -0.00130 -0.00133 2.08867 A43 2.11551 -0.00038 0.00000 -0.00195 -0.00199 2.11352 A44 2.08762 -0.00060 0.00000 -0.00361 -0.00369 2.08393 A45 2.07983 0.00099 0.00000 0.00598 0.00590 2.08573 A46 2.12044 -0.00091 0.00000 -0.00354 -0.00354 2.11689 A47 2.09421 -0.00103 0.00000 -0.00398 -0.00399 2.09022 A48 2.06822 0.00194 0.00000 0.00762 0.00763 2.07585 A49 2.10680 -0.00090 0.00000 -0.00380 -0.00381 2.10299 A50 2.07864 0.00051 0.00000 0.00227 0.00225 2.08090 A51 2.09772 0.00040 0.00000 0.00159 0.00157 2.09929 A52 2.10037 -0.00031 0.00000 -0.00104 -0.00103 2.09934 A53 2.08724 0.00008 0.00000 0.00007 0.00006 2.08730 A54 2.09557 0.00023 0.00000 0.00098 0.00097 2.09655 A55 2.08336 0.00029 0.00000 0.00161 0.00160 2.08496 A56 2.10093 -0.00014 0.00000 -0.00077 -0.00077 2.10016 A57 2.09889 -0.00015 0.00000 -0.00084 -0.00084 2.09805 A58 2.09782 0.00021 0.00000 0.00107 0.00106 2.09889 A59 2.09602 0.00008 0.00000 0.00057 0.00057 2.09659 A60 2.08932 -0.00029 0.00000 -0.00164 -0.00164 2.08768 A61 2.10977 -0.00123 0.00000 -0.00546 -0.00546 2.10431 A62 2.09124 0.00063 0.00000 0.00285 0.00285 2.09409 A63 2.08210 0.00060 0.00000 0.00262 0.00262 2.08472 A64 1.89541 -0.00479 0.00000 -0.02888 -0.02888 1.86653 D1 -3.07651 -0.00103 0.00000 -0.07244 -0.07287 3.13380 D2 -0.97056 -0.00025 0.00000 -0.05879 -0.05921 -1.02977 D3 1.06289 -0.00057 0.00000 -0.06881 -0.06926 0.99362 D4 1.05171 -0.00341 0.00000 -0.07548 -0.07530 0.97641 D5 -3.12552 -0.00263 0.00000 -0.06183 -0.06164 3.09602 D6 -1.09208 -0.00295 0.00000 -0.07186 -0.07169 -1.16377 D7 -1.02137 0.00193 0.00000 -0.02503 -0.02478 -1.04615 D8 1.08458 0.00271 0.00000 -0.01139 -0.01112 1.07346 D9 3.11803 0.00239 0.00000 -0.02141 -0.02117 3.09686 D10 0.13764 0.00295 0.00000 -0.04512 -0.04547 0.09217 D11 -3.04941 0.00282 0.00000 -0.05237 -0.05272 -3.10213 D12 2.29149 0.00246 0.00000 -0.04366 -0.04345 2.24804 D13 -0.89556 0.00232 0.00000 -0.05092 -0.05070 -0.94626 D14 -1.88426 -0.00735 0.00000 -0.15174 -0.15161 -2.03587 D15 1.21188 -0.00749 0.00000 -0.15899 -0.15885 1.05302 D16 -1.91484 -0.00348 0.00000 -0.04962 -0.04970 -1.96454 D17 1.19949 -0.00337 0.00000 -0.04509 -0.04518 1.15431 D18 2.18545 -0.00124 0.00000 -0.05335 -0.05294 2.13251 D19 -0.98341 -0.00112 0.00000 -0.04882 -0.04842 -1.03183 D20 0.10026 0.00382 0.00000 0.00913 0.00881 0.10908 D21 -3.06859 0.00393 0.00000 0.01367 0.01333 -3.05526 D22 -1.07263 -0.00128 0.00000 -0.08239 -0.08393 -1.15656 D23 1.03671 -0.00044 0.00000 -0.03430 -0.03478 1.00193 D24 3.14159 -0.00173 0.00000 -0.08863 -0.08661 3.05498 D25 3.12428 -0.00018 0.00000 -0.00834 -0.00832 3.11597 D26 -1.04869 -0.00010 0.00000 -0.00969 -0.00967 -1.05836 D27 0.99056 -0.00039 0.00000 -0.01469 -0.01467 0.97589 D28 1.01887 -0.00078 0.00000 -0.02239 -0.02238 0.99649 D29 3.12909 -0.00070 0.00000 -0.02373 -0.02373 3.10536 D30 -1.11485 -0.00099 0.00000 -0.02873 -0.02873 -1.14359 D31 -1.01197 0.00069 0.00000 0.00003 0.00001 -1.01196 D32 1.09825 0.00077 0.00000 -0.00132 -0.00134 1.09691 D33 3.13750 0.00048 0.00000 -0.00632 -0.00635 3.13115 D34 -3.03260 -0.00042 0.00000 -0.01328 -0.01328 -3.04588 D35 0.10650 -0.00049 0.00000 -0.01973 -0.01973 0.08677 D36 1.09968 -0.00007 0.00000 -0.00855 -0.00855 1.09113 D37 -2.04441 -0.00014 0.00000 -0.01500 -0.01500 -2.05941 D38 -0.87617 0.00019 0.00000 -0.00454 -0.00454 -0.88072 D39 2.26292 0.00012 0.00000 -0.01099 -0.01099 2.25193 D40 -2.98316 -0.00003 0.00000 -0.00309 -0.00309 -2.98626 D41 -0.85080 -0.00004 0.00000 -0.00328 -0.00328 -0.85408 D42 1.20609 -0.00004 0.00000 -0.00325 -0.00325 1.20284 D43 0.16090 0.00004 0.00000 0.00329 0.00329 0.16419 D44 2.29326 0.00003 0.00000 0.00311 0.00311 2.29637 D45 -1.93302 0.00003 0.00000 0.00313 0.00313 -1.92989 D46 3.08977 0.00002 0.00000 -0.00007 -0.00005 3.08972 D47 -0.05484 -0.00021 0.00000 -0.00872 -0.00872 -0.06356 D48 -0.00653 0.00017 0.00000 0.00720 0.00722 0.00070 D49 3.13206 -0.00006 0.00000 -0.00145 -0.00145 3.13060 D50 -3.08094 -0.00012 0.00000 -0.00368 -0.00369 -3.08463 D51 0.08362 -0.00071 0.00000 -0.02483 -0.02478 0.05883 D52 0.01764 -0.00026 0.00000 -0.01061 -0.01061 0.00702 D53 -3.10099 -0.00086 0.00000 -0.03176 -0.03171 -3.13270 D54 -0.00689 0.00001 0.00000 -0.00019 -0.00019 -0.00708 D55 3.13696 -0.00011 0.00000 -0.00427 -0.00427 3.13269 D56 3.13766 0.00023 0.00000 0.00830 0.00830 -3.13723 D57 -0.00168 0.00012 0.00000 0.00423 0.00422 0.00255 D58 0.00944 -0.00010 0.00000 -0.00370 -0.00371 0.00573 D59 -3.13923 0.00001 0.00000 0.00038 0.00038 -3.13885 D60 -3.13443 0.00002 0.00000 0.00040 0.00040 -3.13403 D61 0.00008 0.00012 0.00000 0.00448 0.00448 0.00457 D62 0.00154 -0.00000 0.00000 0.00037 0.00038 0.00192 D63 3.12834 0.00029 0.00000 0.01104 0.01106 3.13940 D64 -3.13298 -0.00010 0.00000 -0.00370 -0.00371 -3.13668 D65 -0.00618 0.00019 0.00000 0.00697 0.00698 0.00080 D66 -0.01533 0.00018 0.00000 0.00692 0.00692 -0.00841 D67 3.10339 0.00075 0.00000 0.02786 0.02791 3.13131 D68 3.14099 -0.00011 0.00000 -0.00370 -0.00372 3.13727 D69 -0.02347 0.00046 0.00000 0.01723 0.01728 -0.00619 D70 3.11845 -0.00003 0.00000 -0.00008 -0.00007 3.11838 D71 -0.01653 -0.00033 0.00000 -0.01071 -0.01071 -0.02724 D72 0.00373 -0.00010 0.00000 -0.00437 -0.00438 -0.00065 D73 -3.13125 -0.00039 0.00000 -0.01501 -0.01502 3.13691 D74 -3.11398 0.00007 0.00000 0.00159 0.00158 -3.11239 D75 0.04093 0.00004 0.00000 0.00032 0.00031 0.04125 D76 0.00116 0.00014 0.00000 0.00582 0.00583 0.00699 D77 -3.12712 0.00011 0.00000 0.00455 0.00456 -3.12256 D78 -0.00554 0.00000 0.00000 0.00045 0.00044 -0.00510 D79 3.13836 -0.00009 0.00000 -0.00294 -0.00295 3.13541 D80 3.12937 0.00030 0.00000 0.01120 0.01119 3.14056 D81 -0.00992 0.00021 0.00000 0.00781 0.00781 -0.00211 D82 0.00237 0.00006 0.00000 0.00215 0.00214 0.00452 D83 -3.14102 -0.00002 0.00000 -0.00093 -0.00092 3.14125 D84 -3.14154 0.00015 0.00000 0.00555 0.00555 -3.13599 D85 -0.00174 0.00007 0.00000 0.00248 0.00248 0.00074 D86 0.00249 -0.00001 0.00000 -0.00070 -0.00069 0.00180 D87 3.13798 -0.00005 0.00000 -0.00216 -0.00215 3.13583 D88 -3.13731 0.00007 0.00000 0.00237 0.00237 -3.13493 D89 -0.00182 0.00003 0.00000 0.00091 0.00091 -0.00091 D90 -0.00429 -0.00008 0.00000 -0.00334 -0.00333 -0.00762 D91 3.12406 -0.00005 0.00000 -0.00207 -0.00207 3.12199 D92 -3.13980 -0.00005 0.00000 -0.00189 -0.00188 3.14150 D93 -0.01146 -0.00001 0.00000 -0.00062 -0.00062 -0.01207 Item Value Threshold Converged? Maximum Force 0.010900 0.000450 NO RMS Force 0.001826 0.000300 NO Maximum Displacement 0.475738 0.001800 NO RMS Displacement 0.084512 0.001200 NO Predicted change in Energy=-3.314341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004557 0.024356 -0.007865 2 6 0 -0.001993 0.048254 1.543900 3 6 0 1.389128 -0.034715 2.163903 4 6 0 1.379529 0.025235 3.681244 5 6 0 2.734587 0.077679 4.358075 6 1 0 2.618161 -0.040280 5.433788 7 1 0 3.399649 -0.695215 3.964654 8 1 0 3.208635 1.042129 4.151094 9 8 0 0.351721 0.040426 4.323556 10 1 0 1.891758 -0.966144 1.879485 11 1 0 2.036521 0.763509 1.788742 12 1 0 -0.481586 0.970569 1.880873 13 1 0 -0.609429 -0.769647 1.936150 14 6 0 -1.418953 0.098119 -0.608390 15 6 0 -2.569269 0.285067 0.159175 16 6 0 -3.820008 0.405579 -0.444649 17 6 0 -3.939826 0.349529 -1.826194 18 6 0 -2.798873 0.164746 -2.603675 19 6 0 -1.556186 0.035982 -1.999606 20 1 0 -0.677567 -0.116900 -2.614276 21 1 0 -2.878024 0.117027 -3.683425 22 1 0 -4.912084 0.445840 -2.294736 23 1 0 -4.700161 0.541890 0.172877 24 1 0 -2.510539 0.328885 1.238359 25 6 0 0.715963 -1.220592 -0.511537 26 6 0 1.928348 -1.129464 -1.191835 27 6 0 2.586551 -2.280145 -1.620865 28 6 0 2.042704 -3.533427 -1.368972 29 6 0 0.831014 -3.630287 -0.688592 30 6 0 0.171271 -2.483153 -0.267579 31 1 0 -0.779853 -2.573048 0.244641 32 1 0 0.394384 -4.602147 -0.491049 33 1 0 2.553739 -4.428729 -1.702536 34 1 0 3.526157 -2.192062 -2.153930 35 1 0 2.352421 -0.153450 -1.387203 36 8 0 0.750178 1.142307 -0.524777 37 1 0 0.268336 1.941209 -0.285004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551951 0.000000 3 C 2.581168 1.525289 0.000000 4 C 3.940206 2.545069 1.518555 0.000000 5 C 5.154337 3.925470 2.576292 1.515596 0.000000 6 H 6.041061 4.690871 3.493236 2.147070 1.088406 7 H 5.280844 4.240751 2.778697 2.163389 1.092910 8 H 5.353261 4.253631 2.901572 2.144868 1.094407 9 O 4.346079 2.802082 2.397073 1.212099 2.383407 10 H 2.852927 2.174376 1.095943 2.119327 2.818392 11 H 2.817826 2.174184 1.094086 2.135007 2.749388 12 H 2.165688 1.092806 2.142492 2.756582 4.156627 13 H 2.185293 1.091696 2.141548 2.762815 4.214988 14 C 1.538372 2.577328 3.948238 5.122283 6.474418 15 C 2.583335 2.926509 4.448608 5.297688 6.767914 16 C 3.859245 4.319635 5.842388 6.648522 8.132428 17 C 4.347229 5.191804 6.668304 7.663719 9.103124 18 C 3.816561 5.003847 6.348933 7.548425 8.893409 19 C 2.524820 3.869380 5.100459 6.394576 7.670239 20 H 2.695603 4.215934 5.206629 6.624608 7.764942 21 H 4.666384 5.966675 7.240363 8.507264 9.806562 22 H 5.430584 6.245174 7.734059 8.687557 10.142337 23 H 4.727494 4.918960 6.432426 7.038339 8.544405 24 H 2.815272 2.542620 4.024456 4.603534 6.107952 25 C 1.524051 2.519970 3.002905 4.424005 5.428948 26 C 2.543464 3.549293 3.570744 5.037999 5.736612 27 C 3.824439 4.705075 4.560729 5.906271 6.428761 28 C 4.324547 5.049162 5.014913 6.213578 6.805722 29 C 3.810248 4.382874 4.623458 5.723564 6.545338 30 C 2.527047 3.117610 3.659253 4.831677 5.875808 31 H 2.722380 3.027270 3.851128 4.819154 6.024781 32 H 4.668742 5.091597 5.375847 6.308028 7.133816 33 H 5.408027 6.092166 5.967666 7.085313 7.554563 34 H 4.688715 5.580395 5.278705 6.601036 6.941507 35 H 2.736701 3.765011 3.681356 5.164068 5.762611 36 O 1.444520 2.458076 3.003771 4.397107 5.377133 37 H 1.955914 2.645987 3.340299 4.542779 5.577932 6 7 8 9 10 6 H 0.000000 7 H 1.788300 0.000000 8 H 1.779206 1.757729 0.000000 9 O 2.525050 3.155922 3.032344 0.000000 10 H 3.744055 2.587483 3.305682 3.059147 0.000000 11 H 3.777664 2.953064 2.651827 3.128367 1.738071 12 H 4.822183 4.709667 4.333215 2.743404 3.063269 13 H 4.814850 4.493671 4.771386 2.698099 2.509533 14 C 7.268106 6.690370 6.705104 5.240488 4.275861 15 C 7.405189 7.146371 7.063479 5.092554 4.942243 16 C 8.729537 8.530952 8.421868 6.346056 6.317237 17 C 9.791143 9.407088 9.343883 7.505488 7.033521 18 C 9.694695 9.072164 9.082227 7.611060 6.586323 19 C 8.525628 7.788925 7.845186 6.604733 5.285822 20 H 8.697070 7.761473 7.887721 7.015533 5.245620 21 H 10.646894 9.927841 9.964081 8.634168 7.407432 22 H 10.801434 10.467420 10.385102 8.466038 8.106176 23 H 9.031830 9.028562 8.867102 6.557524 6.974243 24 H 6.636375 6.588763 6.457685 4.218315 4.633396 25 C 6.352825 5.245425 5.750952 5.010086 2.676607 26 C 6.749892 5.379840 5.907778 5.854394 3.075877 27 C 7.401764 5.862692 6.688797 6.761335 3.802866 28 C 7.668817 6.192278 7.264037 6.930852 4.143211 29 C 7.318851 6.071675 7.134922 6.231010 3.849397 30 C 6.667869 5.615242 6.416998 5.242092 3.141858 31 H 6.699900 5.901948 6.651159 4.974761 3.520279 32 H 7.801250 6.644474 7.831178 6.688477 4.591523 33 H 8.377932 6.838986 8.038915 7.818952 5.025792 34 H 7.939023 6.300288 7.093246 7.551084 4.521347 35 H 6.827103 5.480198 5.730204 6.054184 3.397636 36 O 6.355499 5.527312 5.283731 4.987910 3.395475 37 H 6.492500 5.900462 5.397468 4.985856 3.971550 11 12 13 14 15 11 H 0.000000 12 H 2.528285 0.000000 13 H 3.061592 1.745781 0.000000 14 C 4.257850 2.799332 2.807674 0.000000 15 C 4.908941 2.791519 2.847988 1.395469 0.000000 16 C 6.278142 4.107593 4.166194 2.426191 1.394085 17 C 6.996846 5.107588 5.147750 2.810881 2.413352 18 C 6.559945 5.111785 5.126087 2.426887 2.774984 19 C 5.271472 4.133562 4.127415 1.399348 2.397648 20 H 5.246709 4.628970 4.597510 2.149294 3.381146 21 H 7.383447 6.118240 6.124731 3.403686 3.858645 22 H 8.065904 6.110676 6.155538 3.894436 3.396514 23 H 6.931307 4.571367 4.643636 3.402004 2.146356 24 H 4.600823 2.222889 2.303889 2.157613 1.081669 25 C 3.312373 3.458169 2.819785 2.511224 3.675543 26 C 3.532546 4.433898 4.044016 3.612727 4.904558 27 C 4.603453 5.678272 5.014802 4.767107 6.027548 28 C 5.332433 6.100779 5.059260 5.074414 6.179517 29 C 5.186123 5.430741 4.140943 4.355433 5.254582 30 C 4.271817 4.119497 2.898622 3.050890 3.918637 31 H 4.631287 3.914516 2.478406 2.875977 3.373149 32 H 6.056758 6.119518 4.646180 5.039292 5.752468 33 H 6.278206 7.155867 6.052648 6.121421 7.206321 34 H 5.147725 6.507217 5.987912 5.664604 6.974299 35 H 3.320727 4.469377 4.494099 3.859158 5.177510 36 O 2.674049 2.708115 3.400039 2.408828 3.495909 37 H 2.968818 2.489086 3.612857 2.519623 3.315434 16 17 18 19 20 16 C 0.000000 17 C 1.387863 0.000000 18 C 2.400440 1.392981 0.000000 19 C 2.771170 2.410420 1.387714 0.000000 20 H 3.854245 3.388358 2.139948 1.083127 0.000000 21 H 3.385302 2.151927 1.083698 2.142212 2.457603 22 H 2.148738 1.083556 2.154093 3.393691 4.283681 23 H 1.083784 2.147416 3.386204 3.854894 4.937964 24 H 2.133800 3.381534 3.856333 3.388362 4.289675 25 C 4.819122 5.086253 4.318596 2.992655 2.753465 26 C 5.996519 6.084842 5.100479 3.762012 3.136784 27 C 7.045608 7.039243 5.995515 4.761319 4.039920 28 C 7.123309 7.146822 6.216256 5.107875 4.541289 29 C 6.162770 6.316169 5.589803 4.567166 4.281117 30 C 4.930155 5.230152 4.614159 3.511419 3.438992 31 H 4.311598 4.776531 4.436763 3.527942 3.770482 32 H 6.545271 6.714691 6.114192 5.252875 5.076870 33 H 8.097991 8.063091 7.110733 6.075638 5.464840 34 H 7.977188 7.893542 6.764822 5.551415 4.710574 35 H 6.268955 6.327564 5.302535 3.960824 3.269231 36 O 4.629880 4.931361 4.227671 2.952692 2.826670 37 H 4.370148 4.755769 4.235543 3.146208 3.249008 21 22 23 24 25 21 H 0.000000 22 H 2.484749 0.000000 23 H 4.286229 2.478558 0.000000 24 H 4.940029 4.273623 2.444395 0.000000 25 C 4.976629 6.134468 5.736651 3.984135 0.000000 26 C 5.555445 7.105595 6.970868 5.266531 1.393193 27 C 6.313649 8.007161 8.017329 6.400197 2.419165 28 C 6.549509 8.066020 8.028184 6.515186 2.800829 29 C 6.063691 7.223412 6.981625 5.527582 2.418929 30 C 5.265656 6.207162 5.751151 4.167434 1.396519 31 H 5.202742 5.712920 5.007674 3.521926 2.153697 32 H 6.570427 7.542815 7.270234 5.978671 3.396873 33 H 7.354717 8.935918 8.991290 7.545241 3.884333 34 H 6.977448 8.842074 8.975569 7.369159 3.396822 35 H 5.718684 7.345461 7.256463 5.547486 2.140929 36 O 4.918547 5.973193 5.527514 3.795073 2.363184 37 H 4.977598 5.754294 5.182056 3.555611 3.201354 26 27 28 29 30 26 C 0.000000 27 C 1.393329 0.000000 28 C 2.413191 1.389221 0.000000 29 C 2.776961 2.402899 1.393015 0.000000 30 C 2.402924 2.776000 2.412137 1.388680 0.000000 31 H 3.388474 3.859868 3.390119 2.140928 1.084015 32 H 3.860528 3.387296 2.151713 1.083596 2.142395 33 H 3.396628 2.150386 1.083507 2.152527 3.394190 34 H 2.146564 1.083872 2.148501 3.388142 3.859834 35 H 1.081947 2.152266 3.394186 3.858903 3.382083 36 O 2.644616 4.035698 4.924000 4.776089 3.680386 37 H 3.606523 4.997847 5.856193 5.614361 4.425460 31 32 33 34 35 31 H 0.000000 32 H 2.457095 0.000000 33 H 4.283444 2.482054 0.000000 34 H 4.943686 4.287388 2.480329 0.000000 35 H 4.281181 4.942460 4.291617 2.474160 0.000000 36 O 4.091072 5.755561 5.972972 4.634460 2.233819 37 H 4.664519 6.547812 6.914374 5.584819 3.153703 36 37 36 O 0.000000 37 H 0.963279 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.206893 -0.224991 0.563313 2 6 0 0.906525 -1.136787 -0.017616 3 6 0 2.321845 -0.687548 0.331038 4 6 0 3.399913 -1.607896 -0.213698 5 6 0 4.822645 -1.293328 0.203330 6 1 0 5.520718 -1.908238 -0.361655 7 1 0 5.049510 -0.234435 0.055914 8 1 0 4.943908 -1.499965 1.271189 9 8 0 3.146389 -2.549142 -0.934092 10 1 0 2.523908 0.315840 -0.060721 11 1 0 2.452992 -0.601535 1.413824 12 1 0 0.758709 -2.152533 0.357399 13 1 0 0.816577 -1.198993 -1.103821 14 6 0 -1.623829 -0.692612 0.188864 15 6 0 -1.883086 -1.877299 -0.501524 16 6 0 -3.191676 -2.282182 -0.760623 17 6 0 -4.262395 -1.513363 -0.326294 18 6 0 -4.016883 -0.329346 0.365245 19 6 0 -2.713196 0.076011 0.613918 20 1 0 -2.534925 1.003448 1.144242 21 1 0 -4.843406 0.281796 0.708414 22 1 0 -5.279185 -1.830178 -0.525943 23 1 0 -3.367946 -3.202061 -1.305912 24 1 0 -1.070901 -2.496876 -0.857175 25 6 0 0.008385 1.214211 0.110452 26 6 0 0.356230 2.213562 1.016703 27 6 0 0.576007 3.518418 0.580341 28 6 0 0.456268 3.836151 -0.766746 29 6 0 0.109317 2.840608 -1.677246 30 6 0 -0.117062 1.541705 -1.241315 31 1 0 -0.404224 0.781307 -1.958547 32 1 0 0.007707 3.077592 -2.729716 33 1 0 0.626691 4.850675 -1.106870 34 1 0 0.840334 4.285712 1.298791 35 1 0 0.450429 1.965955 2.065716 36 8 0 -0.122576 -0.192267 2.004999 37 1 0 -0.334093 -1.078110 2.318764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4407464 0.2912720 0.2055891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1377.1542541421 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.32D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.80D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.009993 0.006389 0.006318 Ang= 1.54 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) = -809.335695345 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0042 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 0.000291452 -0.001797411 -0.001025897 2 6 0.001256993 0.001703728 -0.002372214 3 6 -0.000525441 -0.000080795 -0.000310110 4 6 0.000256021 0.001078078 0.000111898 5 6 -0.000025705 -0.000360736 -0.000082055 6 1 -0.000013543 0.000009042 -0.000002833 7 1 0.000029631 0.000009546 0.000023703 8 1 -0.000051177 -0.000006352 -0.000021271 9 8 -0.000065611 -0.000247080 -0.000265823 10 1 0.000000807 0.000107270 -0.000040761 11 1 0.000388285 0.000349856 -0.000265656 12 1 -0.000531320 0.000285101 0.000356308 13 1 -0.000338581 0.000322004 -0.001492234 14 6 -0.001314755 0.001675378 0.001563995 15 6 0.000599986 -0.001066875 0.000255059 16 6 -0.000457558 -0.000116725 -0.000340156 17 6 -0.000184630 0.000104660 0.000340393 18 6 0.000492517 -0.000185716 0.000287313 19 6 -0.000233347 0.000142727 -0.000990558 20 1 0.000177801 0.000511172 0.000323197 21 1 -0.000081476 -0.000138424 -0.000022683 22 1 0.000031793 -0.000022110 -0.000064361 23 1 0.000074852 0.000138595 0.000002694 24 1 0.000138183 0.000243413 0.000077177 25 6 0.000358260 -0.002399201 0.000183912 26 6 0.001155565 -0.000395896 -0.000794279 27 6 -0.000565033 -0.000292362 0.000275608 28 6 -0.000095926 -0.000256501 0.000048378 29 6 -0.000017594 -0.000553640 -0.000190592 30 6 0.001088249 -0.000666876 -0.000409262 31 1 0.000024529 0.000005940 -0.000055177 32 1 0.000073568 -0.000205124 -0.000121053 33 1 -0.000006628 -0.000086283 0.000049320 34 1 0.000041817 -0.000048205 0.000022832 35 1 -0.000134935 -0.001349994 -0.000013447 36 8 -0.001432821 0.001705654 0.006010920 37 1 -0.000404227 0.001884139 -0.001052287 ------------------------------------------------------------------- Cartesian Forces: Max 0.006010920 RMS 0.000896646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006344025 RMS 0.000965962 Search for a local minimum. Step number 2 out of a maximum of 205 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= -2.01D-03 DEPred=-3.31D-03 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1163D+00 Trust test= 6.07D-01 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00257 0.00273 0.00439 0.00527 Eigenvalues --- 0.00544 0.00560 0.01077 0.01370 0.01381 Eigenvalues --- 0.02109 0.02146 0.02160 0.02169 0.02173 Eigenvalues --- 0.02176 0.02189 0.02190 0.02199 0.02205 Eigenvalues --- 0.02208 0.02212 0.02215 0.02217 0.02220 Eigenvalues --- 0.02225 0.03367 0.03935 0.04761 0.04981 Eigenvalues --- 0.05251 0.06885 0.07161 0.07401 0.08543 Eigenvalues --- 0.09529 0.09657 0.12454 0.12964 0.15946 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16111 0.17629 0.17876 Eigenvalues --- 0.21886 0.21932 0.21991 0.22000 0.22000 Eigenvalues --- 0.22060 0.23453 0.23721 0.24964 0.24998 Eigenvalues --- 0.25000 0.25221 0.28524 0.28724 0.29912 Eigenvalues --- 0.30548 0.30800 0.31690 0.34100 0.34314 Eigenvalues --- 0.34328 0.34475 0.34706 0.34728 0.34993 Eigenvalues --- 0.35427 0.35501 0.35518 0.35543 0.35552 Eigenvalues --- 0.35554 0.35572 0.35582 0.35852 0.35862 Eigenvalues --- 0.38951 0.42248 0.42398 0.42523 0.42756 Eigenvalues --- 0.46163 0.46346 0.46764 0.46804 0.47027 Eigenvalues --- 0.47071 0.47398 0.47412 0.54793 0.99003 RFO step: Lambda=-8.03341007D-04 EMin= 2.38679598D-03 Quartic linear search produced a step of -0.23785. Iteration 1 RMS(Cart)= 0.09028495 RMS(Int)= 0.00310394 Iteration 2 RMS(Cart)= 0.00534619 RMS(Int)= 0.00004610 Iteration 3 RMS(Cart)= 0.00001685 RMS(Int)= 0.00004521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93276 -0.00431 -0.00514 -0.00491 -0.01006 2.92271 R2 2.90710 0.00020 -0.00032 0.00092 0.00060 2.90770 R3 2.88004 0.00634 0.00654 0.00842 0.01497 2.89500 R4 2.72975 0.00004 0.00007 -0.00000 0.00007 2.72981 R5 2.88238 -0.00040 -0.00026 -0.00068 -0.00094 2.88143 R6 2.06510 0.00058 -0.00098 0.00249 0.00151 2.06661 R7 2.06301 -0.00059 -0.00029 -0.00091 -0.00120 2.06180 R8 2.86965 -0.00022 -0.00021 -0.00027 -0.00048 2.86918 R9 2.07103 -0.00008 0.00014 -0.00035 -0.00021 2.07082 R10 2.06752 0.00058 0.00015 0.00108 0.00122 2.06875 R11 2.86406 -0.00010 -0.00003 -0.00022 -0.00025 2.86381 R12 2.29054 -0.00009 -0.00003 -0.00003 -0.00006 2.29048 R13 2.05679 -0.00000 0.00002 -0.00002 -0.00001 2.05678 R14 2.06530 0.00000 0.00001 -0.00001 0.00000 2.06530 R15 2.06813 -0.00002 -0.00002 -0.00003 -0.00005 2.06808 R16 2.63705 -0.00041 -0.00031 -0.00030 -0.00060 2.63645 R17 2.64438 0.00021 0.00060 -0.00042 0.00018 2.64456 R18 2.63444 0.00036 -0.00039 0.00108 0.00069 2.63513 R19 2.04406 0.00009 -0.00022 0.00048 0.00025 2.04431 R20 2.62268 -0.00012 0.00040 -0.00066 -0.00027 2.62241 R21 2.04806 -0.00004 -0.00005 -0.00003 -0.00008 2.04798 R22 2.63235 0.00030 -0.00057 0.00120 0.00062 2.63298 R23 2.04762 -0.00000 -0.00005 0.00006 0.00001 2.04763 R24 2.62240 -0.00036 0.00050 -0.00121 -0.00071 2.62169 R25 2.04789 0.00003 -0.00000 0.00008 0.00007 2.04797 R26 2.04681 -0.00011 0.00069 -0.00110 -0.00041 2.04640 R27 2.63275 0.00132 0.00004 0.00218 0.00221 2.63497 R28 2.63904 0.00127 0.00076 0.00121 0.00196 2.64100 R29 2.63301 0.00050 0.00025 0.00052 0.00076 2.63377 R30 2.04458 -0.00127 -0.00008 -0.00256 -0.00264 2.04194 R31 2.62525 -0.00021 -0.00013 -0.00026 -0.00038 2.62486 R32 2.04822 0.00002 0.00005 -0.00001 0.00003 2.04825 R33 2.63242 -0.00093 -0.00014 -0.00142 -0.00156 2.63085 R34 2.04753 0.00005 0.00001 0.00010 0.00011 2.04764 R35 2.62422 0.00040 0.00013 0.00044 0.00057 2.62480 R36 2.04770 0.00013 0.00008 0.00018 0.00026 2.04796 R37 2.04849 -0.00005 0.00005 -0.00016 -0.00011 2.04838 R38 1.82033 0.00150 0.00008 0.00197 0.00205 1.82238 A1 1.97262 0.00008 -0.00052 -0.00903 -0.00947 1.96315 A2 1.92010 0.00031 0.00001 0.00055 0.00036 1.92046 A3 1.92306 -0.00375 -0.02135 0.00187 -0.01955 1.90351 A4 1.92285 -0.00077 -0.00016 0.00373 0.00370 1.92655 A5 1.87924 0.00078 0.00243 -0.00007 0.00261 1.88186 A6 1.84099 0.00356 0.02028 0.00386 0.02417 1.86517 A7 1.99008 -0.00079 -0.00134 -0.00093 -0.00227 1.98781 A8 1.89715 0.00047 -0.00129 0.00208 0.00079 1.89794 A9 1.92496 -0.00085 -0.00242 -0.00326 -0.00569 1.91926 A10 1.89740 -0.00006 -0.00112 0.00099 -0.00012 1.89728 A11 1.89723 0.00144 0.00280 0.00613 0.00894 1.90617 A12 1.85181 -0.00016 0.00373 -0.00534 -0.00162 1.85020 A13 1.98040 -0.00013 -0.00048 0.00031 -0.00016 1.98024 A14 1.93802 -0.00002 0.00124 -0.00137 -0.00014 1.93788 A15 1.93971 0.00007 -0.00126 0.00150 0.00024 1.93995 A16 1.87105 0.00018 -0.00019 0.00181 0.00162 1.87267 A17 1.89396 -0.00004 -0.00016 -0.00049 -0.00065 1.89331 A18 1.83350 -0.00007 0.00097 -0.00192 -0.00095 1.83256 A19 2.02855 0.00013 0.00006 0.00038 0.00037 2.02892 A20 2.13572 -0.00038 -0.00011 -0.00094 -0.00112 2.13460 A21 2.11888 0.00024 0.00006 0.00072 0.00070 2.11959 A22 1.91982 -0.00002 0.00002 -0.00012 -0.00010 1.91972 A23 1.93782 0.00008 0.00001 0.00043 0.00044 1.93826 A24 1.91061 -0.00009 -0.00018 -0.00024 -0.00042 1.91019 A25 1.92221 -0.00001 0.00002 0.00004 0.00006 1.92227 A26 1.90579 0.00003 0.00005 -0.00006 -0.00001 1.90578 A27 1.86664 0.00001 0.00008 -0.00005 0.00003 1.86667 A28 2.15268 -0.00038 0.00026 -0.00131 -0.00106 2.15162 A29 2.06705 0.00005 0.00012 0.00016 0.00027 2.06732 A30 2.06230 0.00034 -0.00031 0.00149 0.00117 2.06347 A31 2.10936 -0.00013 -0.00019 -0.00022 -0.00040 2.10895 A32 2.10534 -0.00004 -0.00046 0.00034 -0.00012 2.10522 A33 2.06843 0.00017 0.00066 -0.00012 0.00054 2.06897 A34 2.10032 -0.00010 0.00055 -0.00098 -0.00042 2.09990 A35 2.08597 0.00001 -0.00031 0.00034 0.00002 2.08599 A36 2.09689 0.00009 -0.00024 0.00064 0.00040 2.09729 A37 2.08317 0.00005 -0.00004 0.00032 0.00027 2.08344 A38 2.09939 0.00005 0.00022 -0.00006 0.00017 2.09956 A39 2.10062 -0.00010 -0.00018 -0.00025 -0.00043 2.10019 A40 2.09766 0.00007 -0.00050 0.00088 0.00038 2.09804 A41 2.09685 -0.00010 0.00017 -0.00063 -0.00046 2.09640 A42 2.08867 0.00003 0.00032 -0.00024 0.00009 2.08875 A43 2.11352 -0.00022 0.00047 -0.00144 -0.00095 2.11256 A44 2.08393 -0.00025 0.00088 -0.00241 -0.00152 2.08241 A45 2.08573 0.00047 -0.00140 0.00386 0.00247 2.08820 A46 2.11689 0.00391 0.00084 0.01058 0.01142 2.12831 A47 2.09022 -0.00168 0.00095 -0.00634 -0.00540 2.08483 A48 2.07585 -0.00222 -0.00181 -0.00415 -0.00597 2.06988 A49 2.10299 0.00031 0.00091 0.00006 0.00097 2.10396 A50 2.08090 0.00034 -0.00054 0.00237 0.00184 2.08273 A51 2.09929 -0.00065 -0.00037 -0.00244 -0.00281 2.09648 A52 2.09934 0.00088 0.00025 0.00244 0.00268 2.10202 A53 2.08730 -0.00039 -0.00002 -0.00113 -0.00114 2.08616 A54 2.09655 -0.00049 -0.00023 -0.00131 -0.00154 2.09500 A55 2.08496 -0.00038 -0.00038 -0.00135 -0.00173 2.08323 A56 2.10016 0.00026 0.00018 0.00102 0.00121 2.10137 A57 2.09805 0.00012 0.00020 0.00032 0.00052 2.09857 A58 2.09889 -0.00022 -0.00025 -0.00087 -0.00112 2.09776 A59 2.09659 -0.00010 -0.00014 -0.00020 -0.00034 2.09625 A60 2.08768 0.00032 0.00039 0.00108 0.00147 2.08915 A61 2.10431 0.00163 0.00130 0.00388 0.00518 2.10949 A62 2.09409 -0.00082 -0.00068 -0.00192 -0.00260 2.09150 A63 2.08472 -0.00082 -0.00062 -0.00198 -0.00261 2.08211 A64 1.86653 0.00226 0.00687 0.00184 0.00871 1.87524 D1 3.13380 0.00080 0.01733 0.01135 0.02874 -3.12065 D2 -1.02977 0.00054 0.01408 0.01351 0.02765 -1.00212 D3 0.99362 0.00014 0.01647 0.00647 0.02301 1.01663 D4 0.97641 0.00151 0.01791 0.01257 0.03044 1.00685 D5 3.09602 0.00125 0.01466 0.01474 0.02935 3.12537 D6 -1.16377 0.00084 0.01705 0.00770 0.02471 -1.13906 D7 -1.04615 -0.00081 0.00589 0.00647 0.01235 -1.03380 D8 1.07346 -0.00108 0.00264 0.00863 0.01126 1.08473 D9 3.09686 -0.00148 0.00504 0.00159 0.00662 3.10348 D10 0.09217 -0.00185 0.01082 -0.14859 -0.13770 -0.04554 D11 -3.10213 -0.00165 0.01254 -0.14089 -0.12829 3.05277 D12 2.24804 -0.00197 0.01034 -0.15158 -0.14129 2.10675 D13 -0.94626 -0.00176 0.01206 -0.14388 -0.13187 -1.07813 D14 -2.03587 0.00228 0.03606 -0.14511 -0.10907 -2.14493 D15 1.05302 0.00249 0.03778 -0.13741 -0.09965 0.95337 D16 -1.96454 0.00069 0.01182 -0.01967 -0.00785 -1.97240 D17 1.15431 0.00072 0.01075 -0.01538 -0.00462 1.14968 D18 2.13251 0.00091 0.01259 -0.01115 0.00139 2.13389 D19 -1.03183 0.00094 0.01152 -0.00686 0.00462 -1.02721 D20 0.10908 -0.00156 -0.00210 -0.01498 -0.01705 0.09203 D21 -3.05526 -0.00153 -0.00317 -0.01069 -0.01381 -3.06907 D22 -1.15656 0.00015 0.01996 -0.06046 -0.04021 -1.19677 D23 1.00193 -0.00160 0.00827 -0.07050 -0.06217 0.93976 D24 3.05498 -0.00031 0.02060 -0.06428 -0.04403 3.01095 D25 3.11597 0.00003 0.00198 -0.02012 -0.01814 3.09782 D26 -1.05836 0.00017 0.00230 -0.01855 -0.01625 -1.07461 D27 0.97589 0.00012 0.00349 -0.02084 -0.01735 0.95853 D28 0.99649 0.00000 0.00532 -0.02288 -0.01756 0.97893 D29 3.10536 0.00014 0.00564 -0.02131 -0.01567 3.08969 D30 -1.14359 0.00009 0.00683 -0.02361 -0.01677 -1.16036 D31 -1.01196 -0.00054 -0.00000 -0.02036 -0.02036 -1.03232 D32 1.09691 -0.00041 0.00032 -0.01879 -0.01847 1.07843 D33 3.13115 -0.00045 0.00151 -0.02109 -0.01958 3.11157 D34 -3.04588 -0.00013 0.00316 -0.02294 -0.01977 -3.06565 D35 0.08677 0.00007 0.00469 -0.00230 0.00239 0.08916 D36 1.09113 -0.00016 0.00203 -0.02270 -0.02066 1.07047 D37 -2.05941 0.00004 0.00357 -0.00206 0.00150 -2.05791 D38 -0.88072 -0.00015 0.00108 -0.02114 -0.02006 -0.90077 D39 2.25193 0.00005 0.00261 -0.00050 0.00211 2.25403 D40 -2.98626 0.00007 0.00074 0.00969 0.01043 -2.97583 D41 -0.85408 0.00010 0.00078 0.00994 0.01073 -0.84335 D42 1.20284 0.00011 0.00077 0.00999 0.01077 1.21361 D43 0.16419 -0.00012 -0.00078 -0.01073 -0.01152 0.15267 D44 2.29637 -0.00009 -0.00074 -0.01047 -0.01122 2.28515 D45 -1.92989 -0.00009 -0.00074 -0.01043 -0.01118 -1.94108 D46 3.08972 0.00023 0.00001 0.00959 0.00960 3.09932 D47 -0.06356 0.00032 0.00207 0.00971 0.01178 -0.05178 D48 0.00070 0.00003 -0.00172 0.00195 0.00023 0.00093 D49 3.13060 0.00012 0.00035 0.00206 0.00241 3.13301 D50 -3.08463 -0.00030 0.00088 -0.01363 -0.01276 -3.09739 D51 0.05883 -0.00037 0.00590 -0.02347 -0.01759 0.04125 D52 0.00702 -0.00013 0.00252 -0.00642 -0.00389 0.00313 D53 -3.13270 -0.00019 0.00754 -0.01625 -0.00872 -3.14141 D54 -0.00708 0.00007 0.00004 0.00294 0.00299 -0.00409 D55 3.13269 0.00009 0.00101 0.00200 0.00302 3.13571 D56 -3.13723 -0.00002 -0.00197 0.00283 0.00085 -3.13637 D57 0.00255 0.00001 -0.00100 0.00189 0.00089 0.00343 D58 0.00573 -0.00007 0.00088 -0.00344 -0.00255 0.00318 D59 -3.13885 -0.00004 -0.00009 -0.00133 -0.00142 -3.14027 D60 -3.13403 -0.00009 -0.00009 -0.00249 -0.00258 -3.13662 D61 0.00457 -0.00006 -0.00107 -0.00038 -0.00145 0.00312 D62 0.00192 -0.00002 -0.00009 -0.00098 -0.00107 0.00085 D63 3.13940 0.00001 -0.00263 0.00379 0.00115 3.14055 D64 -3.13668 -0.00006 0.00088 -0.00309 -0.00221 -3.13889 D65 0.00080 -0.00002 -0.00166 0.00168 0.00001 0.00081 D66 -0.00841 0.00013 -0.00165 0.00601 0.00436 -0.00406 D67 3.13131 0.00019 -0.00664 0.01585 0.00920 3.14050 D68 3.13727 0.00009 0.00088 0.00126 0.00215 3.13942 D69 -0.00619 0.00016 -0.00411 0.01110 0.00698 0.00079 D70 3.11838 -0.00000 0.00002 0.00125 0.00128 3.11966 D71 -0.02724 0.00002 0.00255 -0.00192 0.00064 -0.02661 D72 -0.00065 -0.00003 0.00104 -0.00298 -0.00193 -0.00258 D73 3.13691 -0.00001 0.00357 -0.00615 -0.00257 3.13434 D74 -3.11239 -0.00013 -0.00038 -0.00312 -0.00348 -3.11587 D75 0.04125 -0.00005 -0.00007 -0.00084 -0.00090 0.04035 D76 0.00699 -0.00003 -0.00139 0.00127 -0.00012 0.00686 D77 -3.12256 0.00006 -0.00108 0.00355 0.00246 -3.12010 D78 -0.00510 0.00005 -0.00010 0.00203 0.00194 -0.00316 D79 3.13541 0.00005 0.00070 0.00059 0.00129 3.13670 D80 3.14056 0.00003 -0.00266 0.00523 0.00257 -3.14005 D81 -0.00211 0.00002 -0.00186 0.00378 0.00193 -0.00018 D82 0.00452 -0.00000 -0.00051 0.00067 0.00016 0.00468 D83 3.14125 -0.00001 0.00022 -0.00068 -0.00046 3.14078 D84 -3.13599 0.00000 -0.00132 0.00212 0.00081 -3.13518 D85 0.00074 -0.00001 -0.00059 0.00077 0.00018 0.00092 D86 0.00180 -0.00006 0.00016 -0.00239 -0.00223 -0.00043 D87 3.13583 -0.00005 0.00051 -0.00217 -0.00166 3.13417 D88 -3.13493 -0.00006 -0.00056 -0.00104 -0.00160 -3.13654 D89 -0.00091 -0.00004 -0.00022 -0.00082 -0.00104 -0.00195 D90 -0.00762 0.00007 0.00079 0.00141 0.00220 -0.00542 D91 3.12199 -0.00002 0.00049 -0.00086 -0.00037 3.12163 D92 3.14150 0.00006 0.00045 0.00120 0.00165 -3.14004 D93 -0.01207 -0.00003 0.00015 -0.00107 -0.00092 -0.01300 Item Value Threshold Converged? Maximum Force 0.006344 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.527677 0.001800 NO RMS Displacement 0.091264 0.001200 NO Predicted change in Energy=-6.741835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011944 0.015300 -0.018281 2 6 0 0.003662 0.045563 1.528031 3 6 0 1.392893 -0.008157 2.154237 4 6 0 1.376708 0.082905 3.669720 5 6 0 2.728603 0.138500 4.352306 6 1 0 2.606603 0.032905 5.428681 7 1 0 3.393415 -0.640538 3.970758 8 1 0 3.206268 1.099285 4.136899 9 8 0 0.345679 0.096638 4.306821 10 1 0 1.908051 -0.938332 1.889223 11 1 0 2.032587 0.790641 1.765450 12 1 0 -0.495066 0.960844 1.858939 13 1 0 -0.596203 -0.780212 1.913607 14 6 0 -1.403340 0.100621 -0.615991 15 6 0 -2.561333 0.141515 0.161072 16 6 0 -3.816485 0.269315 -0.432861 17 6 0 -3.932280 0.363040 -1.812563 18 6 0 -2.782803 0.324396 -2.599027 19 6 0 -1.535491 0.192388 -2.006154 20 1 0 -0.648177 0.162335 -2.626207 21 1 0 -2.859345 0.395630 -3.677708 22 1 0 -4.907668 0.463572 -2.273663 23 1 0 -4.702417 0.293334 0.190875 24 1 0 -2.504707 0.065780 1.238734 25 6 0 0.725655 -1.246093 -0.514705 26 6 0 1.940349 -1.186361 -1.196765 27 6 0 2.577408 -2.354128 -1.612658 28 6 0 2.012559 -3.595635 -1.350026 29 6 0 0.799008 -3.663589 -0.671157 30 6 0 0.161790 -2.499473 -0.261203 31 1 0 -0.791661 -2.568471 0.249804 32 1 0 0.344050 -4.625552 -0.465934 33 1 0 2.507996 -4.503105 -1.674301 34 1 0 3.518891 -2.288253 -2.145656 35 1 0 2.383648 -0.223196 -1.405061 36 8 0 0.767636 1.144730 -0.508239 37 1 0 0.263419 1.940788 -0.303179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546630 0.000000 3 C 2.574374 1.524789 0.000000 4 C 3.933001 2.544304 1.518302 0.000000 5 C 5.147566 3.925617 2.576264 1.515465 0.000000 6 H 6.033404 4.689407 3.492386 2.146879 1.088401 7 H 5.270379 4.234156 2.775201 2.163585 1.092911 8 H 5.352032 4.263005 2.906149 2.144429 1.094383 9 O 4.338721 2.800225 2.396092 1.212068 2.383725 10 H 2.853630 2.173753 1.095831 2.120240 2.810631 11 H 2.804612 2.174407 1.094734 2.134785 2.757090 12 H 2.162190 1.093604 2.142558 2.748316 4.157544 13 H 2.175977 1.091060 2.147202 2.778719 4.224407 14 C 1.538690 2.565057 3.937628 5.108453 6.462071 15 C 2.582606 2.908089 4.430690 5.274676 6.749064 16 C 3.859180 4.299847 5.823030 6.620813 8.108829 17 C 4.347100 5.172234 6.650621 7.636705 9.078733 18 C 3.816596 4.987458 6.335657 7.527087 8.873059 19 C 2.525382 3.857592 5.091611 6.380316 7.656070 20 H 2.694190 4.206688 5.200739 6.614013 7.752603 21 H 4.666944 5.951393 7.228843 8.486851 9.786338 22 H 5.430496 6.224852 7.715303 8.658066 10.115423 23 H 4.727183 4.898629 6.410811 7.007311 8.518306 24 H 2.813569 2.525078 4.004360 4.579888 6.089922 25 C 1.531971 2.522383 3.016777 4.438413 5.442122 26 C 2.559602 3.562710 3.594035 5.060771 5.759235 27 C 3.838989 4.716631 4.593055 5.940061 6.466595 28 C 4.337610 5.057390 5.053103 6.255702 6.853691 29 C 3.818369 4.384838 4.658083 5.763086 6.588960 30 C 2.530919 3.115055 3.681932 4.857659 5.901855 31 H 2.719104 3.016550 3.867086 4.840191 6.045699 32 H 4.674206 5.090292 5.411627 6.351345 7.183155 33 H 5.421131 6.100573 6.008803 7.132311 7.610069 34 H 4.704334 5.594596 5.311101 6.635506 6.981203 35 H 2.757720 3.786765 3.700870 5.182762 5.779022 36 O 1.444556 2.436846 2.967975 4.353594 5.336927 37 H 1.962628 2.648147 3.333615 4.524938 5.567667 6 7 8 9 10 6 H 0.000000 7 H 1.788334 0.000000 8 H 1.779176 1.757729 0.000000 9 O 2.524759 3.153579 3.035975 0.000000 10 H 3.736180 2.574447 3.299893 3.058913 0.000000 11 H 3.784563 2.960322 2.663936 3.128237 1.737865 12 H 4.819179 4.705793 4.348350 2.728705 3.063129 13 H 4.824404 4.490927 4.788979 2.717256 2.509359 14 C 7.254122 6.678057 6.695952 5.224286 4.280284 15 C 7.380181 7.112267 7.070343 5.063593 4.912022 16 C 8.698829 8.497196 8.419656 6.310151 6.294505 17 C 9.762254 9.387214 9.321858 7.471196 7.036068 18 C 9.673405 9.068563 9.046664 7.584854 6.613848 19 C 8.512294 7.791749 7.813056 6.587991 5.320759 20 H 8.688589 7.778112 7.840550 7.004210 5.304232 21 H 10.627065 9.933262 9.917403 8.608966 7.449715 22 H 10.769209 10.446044 10.360280 8.428231 8.108575 23 H 8.995789 8.983437 8.875133 6.516363 6.935393 24 H 6.609254 6.538401 6.487121 4.187937 4.572068 25 C 6.363776 5.253857 5.769892 5.019405 2.696599 26 C 6.769567 5.395611 5.939250 5.871841 3.096108 27 C 7.435001 5.897185 6.736389 6.784328 3.836104 28 C 7.711684 6.241002 7.319396 6.957822 4.191052 29 C 7.357954 6.116956 7.183124 6.255004 3.900327 30 C 6.690653 5.639905 6.446953 5.257419 3.179768 31 H 6.718343 5.922608 6.674233 4.985553 3.554363 32 H 7.846455 6.698000 7.883662 6.714036 4.646338 33 H 8.428373 6.897107 8.102123 7.849018 5.076047 34 H 7.974374 6.335711 7.144483 7.575714 4.549434 35 H 6.842173 5.485730 5.756647 6.072990 3.404398 36 O 6.313872 5.490293 5.246551 4.945841 3.374540 37 H 6.479564 5.892933 5.392845 4.965859 3.975019 11 12 13 14 15 11 H 0.000000 12 H 2.535102 0.000000 13 H 3.065953 1.744848 0.000000 14 C 4.237097 2.773125 2.797535 0.000000 15 C 4.909124 2.797054 2.789749 1.395151 0.000000 16 C 6.270247 4.094188 4.120393 2.425956 1.394452 17 C 6.968836 5.064755 5.130379 2.810016 2.413256 18 C 6.515676 5.050967 5.134710 2.425990 2.775003 19 C 5.226288 4.075776 4.146413 1.399443 2.398293 20 H 5.183428 4.558245 4.636919 2.148267 3.380758 21 H 7.329053 6.046797 6.145505 3.403101 3.858707 22 H 8.036701 6.066032 6.137505 3.893575 3.396608 23 H 6.934471 4.574911 4.580536 3.401776 2.146667 24 H 4.624921 2.285706 2.193979 2.157366 1.081803 25 C 3.324976 3.463368 2.803757 2.521214 3.631311 26 C 3.562550 4.458594 4.034039 3.629583 4.885910 27 C 4.647367 5.699221 4.998356 4.781787 5.981723 28 C 5.380150 6.111231 5.038209 5.086205 6.096736 29 C 5.224838 5.427835 4.116003 4.361497 5.144250 30 C 4.293257 4.110992 2.874058 3.055486 3.816874 31 H 4.642973 3.890161 2.450370 2.871898 3.237844 32 H 6.096342 6.108762 4.618759 5.041091 5.617768 33 H 6.331007 7.166374 6.030677 6.132933 7.116121 34 H 5.194751 6.534927 5.973760 5.681105 6.942182 35 H 3.347126 4.510282 4.494812 3.881851 5.199868 36 O 2.625861 2.689193 3.380946 2.411413 3.540685 37 H 2.955000 2.492056 3.613438 2.502429 3.381144 16 17 18 19 20 16 C 0.000000 17 C 1.387722 0.000000 18 C 2.400793 1.393312 0.000000 19 C 2.772022 2.410643 1.387340 0.000000 20 H 3.854918 3.389342 2.140942 1.082911 0.000000 21 H 3.385426 2.151980 1.083737 2.141960 2.459542 22 H 2.148714 1.083560 2.154132 3.393624 4.284659 23 H 1.083743 2.147494 3.386656 3.855717 4.938621 24 H 2.134576 3.381825 3.856505 3.388910 4.288800 25 C 4.788966 5.096088 4.372655 3.066991 2.886092 26 C 5.986959 6.104722 5.153338 3.825901 3.250039 27 C 7.011151 7.056841 6.072831 4.853403 4.214767 28 C 7.053849 7.157246 6.318397 5.231470 4.778126 29 C 6.068550 6.316774 5.696497 4.701134 4.533680 30 C 4.849982 5.230881 4.702157 3.629288 3.651645 31 H 4.203405 4.765564 4.522074 3.642111 3.968542 32 H 6.424241 6.707195 6.231315 5.396064 5.345574 33 H 8.019740 8.073144 7.221664 6.205447 5.712607 34 H 7.955033 7.915823 6.836872 5.632034 4.858061 35 H 6.295188 6.356153 5.330819 3.986687 3.291169 36 O 4.667568 4.939789 4.201185 2.907765 2.730461 37 H 4.410924 4.729843 4.142838 3.032013 3.064370 21 22 23 24 25 21 H 0.000000 22 H 2.484268 0.000000 23 H 4.286410 2.478922 0.000000 24 H 4.940241 4.274272 2.445347 0.000000 25 C 5.054906 6.144203 5.686093 3.902666 0.000000 26 C 5.629817 7.125822 6.945602 5.220923 1.394365 27 C 6.433031 8.025131 7.953467 6.309856 2.421204 28 C 6.714444 8.075879 7.911344 6.365009 2.806106 29 C 6.237000 7.222717 6.831253 5.335767 2.423663 30 C 5.401981 6.207176 5.627136 3.992561 1.397558 31 H 5.337281 5.701112 4.846381 3.294205 2.152999 32 H 6.766795 7.533101 7.077688 5.747165 3.401286 33 H 7.537878 8.945345 8.858599 7.381577 3.889669 34 H 7.087476 8.865429 8.928263 7.299267 3.398274 35 H 5.747769 7.374918 7.281905 5.564996 2.141960 36 O 4.874596 5.982456 5.579885 3.863195 2.391201 37 H 4.850424 5.727575 5.255257 3.681803 3.227168 26 27 28 29 30 26 C 0.000000 27 C 1.393733 0.000000 28 C 2.415224 1.389018 0.000000 29 C 2.777693 2.400795 1.392187 0.000000 30 C 2.400586 2.771781 2.410903 1.388984 0.000000 31 H 3.386247 3.855559 3.387945 2.139552 1.083954 32 H 3.861389 3.385592 2.150877 1.083733 2.143676 33 H 3.398684 2.150981 1.083565 2.152145 3.393534 34 H 2.146242 1.083890 2.147397 3.385773 3.855633 35 H 1.080550 2.149769 3.393241 3.858238 3.380311 36 O 2.698761 4.091091 4.972877 4.811181 3.702471 37 H 3.659187 5.051295 5.899776 5.641924 4.441622 31 32 33 34 35 31 H 0.000000 32 H 2.456360 0.000000 33 H 4.281674 2.481493 0.000000 34 H 4.939394 4.285330 2.479849 0.000000 35 H 4.280360 4.941929 4.290171 2.470165 0.000000 36 O 4.098036 5.785964 6.023836 4.694243 2.299350 37 H 4.663946 6.568852 6.960019 5.646026 3.223716 36 37 36 O 0.000000 37 H 0.964361 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.201983 -0.213413 0.564862 2 6 0 0.900934 -1.120907 -0.028511 3 6 0 2.317167 -0.695097 0.342907 4 6 0 3.388928 -1.626752 -0.194297 5 6 0 4.813397 -1.320826 0.222754 6 1 0 5.507890 -1.937176 -0.345058 7 1 0 5.045768 -0.262557 0.079483 8 1 0 4.934076 -1.532421 1.289683 9 8 0 3.130625 -2.556792 -0.927382 10 1 0 2.538230 0.308918 -0.036474 11 1 0 2.435130 -0.620001 1.428672 12 1 0 0.739450 -2.144537 0.320881 13 1 0 0.809857 -1.155993 -1.115196 14 6 0 -1.617660 -0.689102 0.194530 15 6 0 -1.865084 -1.784564 -0.633233 16 6 0 -3.169468 -2.202089 -0.895435 17 6 0 -4.246001 -1.533452 -0.329952 18 6 0 -4.011365 -0.438604 0.499246 19 6 0 -2.712934 -0.022113 0.754833 20 1 0 -2.541104 0.830580 1.399879 21 1 0 -4.843202 0.092972 0.946417 22 1 0 -5.259396 -1.858922 -0.532935 23 1 0 -3.337344 -3.052417 -1.546019 24 1 0 -1.047529 -2.323543 -1.093019 25 6 0 0.009866 1.234659 0.111936 26 6 0 0.358980 2.244332 1.008002 27 6 0 0.570055 3.547142 0.560091 28 6 0 0.439159 3.857855 -0.787386 29 6 0 0.089024 2.855699 -1.688094 30 6 0 -0.126213 1.558453 -1.240769 31 1 0 -0.416454 0.793509 -1.951809 32 1 0 -0.023152 3.086117 -2.741090 33 1 0 0.602669 4.871093 -1.134846 34 1 0 0.836385 4.320122 1.271700 35 1 0 0.460794 2.008628 2.057605 36 8 0 -0.095464 -0.221813 2.005461 37 1 0 -0.344191 -1.102859 2.308586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4357251 0.2911544 0.2062269 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9492219396 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.01D-06 NBF= 621 NBsUse= 618 1.00D-06 EigRej= 8.17D-07 NBFU= 618 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 -0.004210 -0.000766 -0.001019 Ang= -0.50 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) = -809.336389358 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0043 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 -0.000139380 0.000050619 0.000129976 2 6 0.000847350 0.001061806 -0.000437484 3 6 -0.000385422 0.000439550 -0.000048319 4 6 0.000238577 -0.002275134 -0.000008345 5 6 -0.000038296 0.000694414 -0.000028390 6 1 -0.000018229 0.000044307 0.000002062 7 1 -0.000138090 0.000009822 -0.000043174 8 1 0.000159490 0.000012890 0.000064890 9 8 -0.000085554 0.000811492 -0.000032640 10 1 0.000084298 -0.000033181 0.000175103 11 1 -0.000130084 0.000114460 -0.000365820 12 1 -0.000442099 -0.000076173 -0.000153090 13 1 0.000594723 -0.000079813 -0.000032023 14 6 -0.000578358 0.001207828 0.000998859 15 6 -0.000018684 -0.001134457 0.000038981 16 6 -0.000040001 -0.000325747 -0.000262654 17 6 -0.000048898 0.000023230 0.000075485 18 6 0.000016722 -0.000040098 0.000067462 19 6 0.000140662 -0.000064515 -0.000489795 20 1 0.000289754 0.000123862 0.000204181 21 1 -0.000076673 -0.000100205 -0.000024322 22 1 0.000041372 0.000016335 -0.000055471 23 1 0.000056848 0.000139274 0.000020504 24 1 -0.000074248 0.000471403 -0.000176340 25 6 -0.000312562 -0.000067644 -0.000661091 26 6 -0.000502202 0.000103046 0.000027029 27 6 -0.000184116 0.000134811 0.000057312 28 6 0.000015351 -0.000024349 -0.000029629 29 6 -0.000128812 -0.000043741 0.000077521 30 6 0.000027832 -0.000081899 -0.000109361 31 1 -0.000005783 -0.000095818 -0.000013868 32 1 -0.000050794 0.000029908 -0.000011101 33 1 0.000040130 0.000046659 0.000007170 34 1 0.000043089 0.000071341 0.000032799 35 1 0.000143481 0.000267800 -0.000002425 36 8 0.000981456 -0.001368783 0.001699084 37 1 -0.000322849 -0.000063301 -0.000693078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275134 RMS 0.000444784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001506744 RMS 0.000335494 Search for a local minimum. Step number 3 out of a maximum of 205 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 2 3 DE= -6.94D-04 DEPred=-6.74D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 8.4853D-01 1.0185D+00 Trust test= 1.03D+00 RLast= 3.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00192 0.00255 0.00294 0.00434 0.00526 Eigenvalues --- 0.00560 0.00605 0.00984 0.01363 0.01376 Eigenvalues --- 0.02085 0.02146 0.02162 0.02168 0.02175 Eigenvalues --- 0.02176 0.02189 0.02190 0.02199 0.02205 Eigenvalues --- 0.02208 0.02212 0.02215 0.02218 0.02220 Eigenvalues --- 0.02225 0.03375 0.03933 0.04769 0.05069 Eigenvalues --- 0.05250 0.07090 0.07160 0.07403 0.08520 Eigenvalues --- 0.09647 0.10002 0.12636 0.13036 0.15925 Eigenvalues --- 0.15978 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16233 0.16710 0.17765 Eigenvalues --- 0.21849 0.21890 0.21994 0.21999 0.22000 Eigenvalues --- 0.22029 0.23446 0.23664 0.24780 0.24997 Eigenvalues --- 0.25000 0.26137 0.28411 0.28721 0.29899 Eigenvalues --- 0.30551 0.30801 0.32997 0.34102 0.34306 Eigenvalues --- 0.34323 0.34478 0.34675 0.34714 0.34993 Eigenvalues --- 0.35433 0.35501 0.35518 0.35543 0.35552 Eigenvalues --- 0.35553 0.35572 0.35582 0.35846 0.36130 Eigenvalues --- 0.39281 0.42254 0.42369 0.42522 0.43254 Eigenvalues --- 0.46141 0.46338 0.46764 0.46837 0.47045 Eigenvalues --- 0.47071 0.47399 0.47488 0.54834 0.99004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.83878335D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.84526 -0.84526 Iteration 1 RMS(Cart)= 0.10316366 RMS(Int)= 0.00259705 Iteration 2 RMS(Cart)= 0.00475135 RMS(Int)= 0.00015351 Iteration 3 RMS(Cart)= 0.00001139 RMS(Int)= 0.00015341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92271 -0.00089 -0.00850 0.00098 -0.00752 2.91519 R2 2.90770 0.00013 0.00051 0.00034 0.00084 2.90855 R3 2.89500 -0.00050 0.01265 -0.00843 0.00422 2.89923 R4 2.72981 -0.00112 0.00006 -0.00321 -0.00316 2.72666 R5 2.88143 -0.00040 -0.00080 -0.00109 -0.00189 2.87954 R6 2.06661 0.00009 0.00127 -0.00011 0.00116 2.06777 R7 2.06180 -0.00028 -0.00102 -0.00040 -0.00142 2.06039 R8 2.86918 -0.00009 -0.00040 -0.00011 -0.00051 2.86866 R9 2.07082 0.00003 -0.00018 0.00014 -0.00004 2.07078 R10 2.06875 0.00014 0.00103 -0.00003 0.00101 2.06975 R11 2.86381 -0.00001 -0.00021 0.00007 -0.00014 2.86367 R12 2.29048 0.00007 -0.00005 0.00010 0.00005 2.29053 R13 2.05678 0.00000 -0.00001 0.00000 -0.00001 2.05677 R14 2.06530 -0.00008 0.00000 -0.00025 -0.00025 2.06505 R15 2.06808 0.00007 -0.00004 0.00024 0.00020 2.06828 R16 2.63645 -0.00010 -0.00051 0.00002 -0.00046 2.63599 R17 2.64456 0.00019 0.00015 0.00028 0.00045 2.64502 R18 2.63513 0.00014 0.00059 0.00015 0.00074 2.63587 R19 2.04431 -0.00021 0.00021 -0.00072 -0.00050 2.04381 R20 2.62241 -0.00000 -0.00023 0.00006 -0.00020 2.62222 R21 2.04798 -0.00003 -0.00007 -0.00006 -0.00013 2.04785 R22 2.63298 -0.00006 0.00053 -0.00027 0.00024 2.63321 R23 2.04763 -0.00001 0.00001 -0.00003 -0.00003 2.04761 R24 2.62169 -0.00005 -0.00060 0.00006 -0.00054 2.62116 R25 2.04797 0.00002 0.00006 0.00005 0.00011 2.04808 R26 2.04640 0.00012 -0.00035 0.00041 0.00007 2.04647 R27 2.63497 -0.00053 0.00187 -0.00212 -0.00025 2.63472 R28 2.64100 0.00010 0.00166 -0.00061 0.00105 2.64206 R29 2.63377 -0.00025 0.00065 -0.00094 -0.00030 2.63347 R30 2.04194 0.00030 -0.00223 0.00191 -0.00032 2.04162 R31 2.62486 0.00008 -0.00032 0.00036 0.00003 2.62489 R32 2.04825 0.00003 0.00003 0.00006 0.00009 2.04834 R33 2.63085 0.00012 -0.00132 0.00094 -0.00039 2.63047 R34 2.04764 -0.00002 0.00009 -0.00011 -0.00002 2.04762 R35 2.62480 -0.00010 0.00049 -0.00041 0.00007 2.62487 R36 2.04796 -0.00001 0.00022 -0.00013 0.00009 2.04805 R37 2.04838 0.00000 -0.00010 0.00005 -0.00005 2.04833 R38 1.82238 -0.00003 0.00173 -0.00083 0.00090 1.82328 A1 1.96315 0.00065 -0.00801 0.01215 0.00411 1.96726 A2 1.92046 0.00106 0.00031 0.00662 0.00701 1.92747 A3 1.90351 -0.00107 -0.01652 0.00244 -0.01411 1.88940 A4 1.92655 -0.00117 0.00313 -0.00740 -0.00437 1.92218 A5 1.88186 0.00085 0.00221 0.00466 0.00664 1.88849 A6 1.86517 -0.00039 0.02043 -0.02012 0.00032 1.86549 A7 1.98781 -0.00050 -0.00192 -0.00194 -0.00385 1.98396 A8 1.89794 -0.00008 0.00067 -0.00132 -0.00065 1.89729 A9 1.91926 0.00032 -0.00481 0.00409 -0.00072 1.91854 A10 1.89728 0.00038 -0.00010 0.00326 0.00316 1.90044 A11 1.90617 -0.00005 0.00756 -0.00525 0.00230 1.90847 A12 1.85020 -0.00003 -0.00137 0.00144 0.00005 1.85025 A13 1.98024 0.00017 -0.00014 0.00105 0.00091 1.98115 A14 1.93788 0.00015 -0.00011 0.00144 0.00133 1.93921 A15 1.93995 -0.00038 0.00021 -0.00348 -0.00328 1.93668 A16 1.87267 -0.00019 0.00137 -0.00137 -0.00000 1.87267 A17 1.89331 0.00020 -0.00055 0.00200 0.00146 1.89476 A18 1.83256 0.00006 -0.00080 0.00040 -0.00040 1.83215 A19 2.02892 0.00010 0.00031 0.00071 -0.00017 2.02875 A20 2.13460 -0.00008 -0.00095 0.00048 -0.00166 2.13294 A21 2.11959 -0.00002 0.00059 0.00006 -0.00055 2.11904 A22 1.91972 -0.00003 -0.00008 -0.00021 -0.00030 1.91942 A23 1.93826 -0.00022 0.00037 -0.00184 -0.00147 1.93678 A24 1.91019 0.00028 -0.00035 0.00227 0.00192 1.91211 A25 1.92227 0.00008 0.00005 0.00017 0.00022 1.92250 A26 1.90578 -0.00008 -0.00001 -0.00027 -0.00028 1.90550 A27 1.86667 -0.00002 0.00002 -0.00008 -0.00005 1.86662 A28 2.15162 0.00143 -0.00090 0.00707 0.00596 2.15758 A29 2.06732 -0.00151 0.00023 -0.00643 -0.00641 2.06091 A30 2.06347 0.00009 0.00099 0.00030 0.00119 2.06466 A31 2.10895 -0.00021 -0.00034 -0.00096 -0.00126 2.10769 A32 2.10522 0.00021 -0.00010 0.00141 0.00127 2.10649 A33 2.06897 0.00001 0.00046 -0.00039 0.00003 2.06900 A34 2.09990 0.00014 -0.00036 0.00079 0.00043 2.10033 A35 2.08599 -0.00011 0.00002 -0.00057 -0.00055 2.08544 A36 2.09729 -0.00003 0.00034 -0.00021 0.00012 2.09741 A37 2.08344 0.00002 0.00023 -0.00001 0.00020 2.08364 A38 2.09956 0.00006 0.00014 0.00035 0.00050 2.10005 A39 2.10019 -0.00008 -0.00037 -0.00034 -0.00070 2.09949 A40 2.09804 -0.00007 0.00032 -0.00046 -0.00014 2.09790 A41 2.09640 -0.00003 -0.00039 -0.00014 -0.00052 2.09587 A42 2.08875 0.00010 0.00007 0.00059 0.00066 2.08941 A43 2.11256 0.00003 -0.00081 0.00033 -0.00043 2.11213 A44 2.08241 -0.00034 -0.00128 -0.00187 -0.00318 2.07924 A45 2.08820 0.00031 0.00209 0.00155 0.00361 2.09181 A46 2.12831 -0.00100 0.00965 -0.00870 0.00094 2.12926 A47 2.08483 0.00073 -0.00456 0.00515 0.00057 2.08540 A48 2.06988 0.00028 -0.00504 0.00364 -0.00141 2.06847 A49 2.10396 -0.00009 0.00082 -0.00110 -0.00028 2.10368 A50 2.08273 0.00003 0.00155 -0.00035 0.00120 2.08393 A51 2.09648 0.00005 -0.00238 0.00147 -0.00091 2.09557 A52 2.10202 0.00005 0.00227 -0.00082 0.00145 2.10347 A53 2.08616 -0.00010 -0.00097 -0.00019 -0.00116 2.08500 A54 2.09500 0.00005 -0.00130 0.00101 -0.00029 2.09471 A55 2.08323 0.00001 -0.00146 0.00089 -0.00057 2.08266 A56 2.10137 -0.00006 0.00102 -0.00095 0.00008 2.10145 A57 2.09857 0.00005 0.00044 0.00005 0.00049 2.09907 A58 2.09776 -0.00013 -0.00095 0.00002 -0.00093 2.09683 A59 2.09625 0.00011 -0.00029 0.00069 0.00041 2.09666 A60 2.08915 0.00002 0.00124 -0.00072 0.00052 2.08968 A61 2.10949 -0.00012 0.00438 -0.00264 0.00174 2.11122 A62 2.09150 0.00016 -0.00219 0.00201 -0.00019 2.09131 A63 2.08211 -0.00004 -0.00221 0.00064 -0.00157 2.08054 A64 1.87524 0.00005 0.00736 -0.00388 0.00348 1.87872 D1 -3.12065 -0.00024 0.02429 0.06048 0.08473 -3.03591 D2 -1.00212 -0.00015 0.02337 0.06240 0.08574 -0.91639 D3 1.01663 -0.00006 0.01945 0.06563 0.08504 1.10167 D4 1.00685 0.00002 0.02573 0.05653 0.08224 1.08909 D5 3.12537 0.00012 0.02481 0.05846 0.08325 -3.07456 D6 -1.13906 0.00021 0.02089 0.06168 0.08255 -1.05651 D7 -1.03380 0.00051 0.01044 0.07564 0.08614 -0.94766 D8 1.08473 0.00061 0.00952 0.07756 0.08714 1.17187 D9 3.10348 0.00070 0.00560 0.08079 0.08644 -3.09326 D10 -0.04554 -0.00075 -0.11640 -0.00818 -0.12457 -0.17011 D11 3.05277 -0.00036 -0.10844 0.01804 -0.09041 2.96235 D12 2.10675 0.00023 -0.11942 0.00366 -0.11576 1.99099 D13 -1.07813 0.00061 -0.11146 0.02987 -0.08160 -1.15972 D14 -2.14493 -0.00037 -0.09219 -0.02178 -0.11395 -2.25889 D15 0.95337 0.00001 -0.08423 0.00444 -0.07979 0.87358 D16 -1.97240 0.00054 -0.00664 0.01355 0.00688 -1.96552 D17 1.14968 0.00063 -0.00391 0.01910 0.01518 1.16486 D18 2.13389 -0.00022 0.00117 -0.00145 -0.00024 2.13365 D19 -1.02721 -0.00013 0.00390 0.00410 0.00805 -1.01916 D20 0.09203 -0.00039 -0.01441 0.00842 -0.00601 0.08602 D21 -3.06907 -0.00030 -0.01168 0.01397 0.00228 -3.06679 D22 -1.19677 -0.00051 -0.03399 -0.03414 -0.06818 -1.26495 D23 0.93976 0.00015 -0.05255 -0.01503 -0.06763 0.87213 D24 3.01095 -0.00098 -0.03722 -0.03199 -0.06912 2.94183 D25 3.09782 -0.00007 -0.01533 -0.00580 -0.02114 3.07669 D26 -1.07461 -0.00009 -0.01374 -0.00578 -0.01951 -1.09412 D27 0.95853 -0.00017 -0.01467 -0.00655 -0.02122 0.93731 D28 0.97893 0.00008 -0.01484 -0.00518 -0.02002 0.95892 D29 3.08969 0.00006 -0.01324 -0.00516 -0.01840 3.07129 D30 -1.16036 -0.00001 -0.01418 -0.00593 -0.02011 -1.18046 D31 -1.03232 -0.00005 -0.01721 -0.00584 -0.02306 -1.05538 D32 1.07843 -0.00007 -0.01561 -0.00582 -0.02144 1.05700 D33 3.11157 -0.00015 -0.01655 -0.00659 -0.02315 3.08843 D34 -3.06565 0.00038 -0.01671 0.05424 0.03750 -3.02815 D35 0.08916 -0.00016 0.00202 -0.05217 -0.05013 0.03903 D36 1.07047 0.00022 -0.01746 0.05270 0.03522 1.10568 D37 -2.05791 -0.00032 0.00127 -0.05370 -0.05241 -2.11032 D38 -0.90077 0.00015 -0.01695 0.05196 0.03498 -0.86579 D39 2.25403 -0.00038 0.00178 -0.05445 -0.05264 2.20139 D40 -2.97583 -0.00024 0.00882 -0.05565 -0.04683 -3.02266 D41 -0.84335 -0.00031 0.00907 -0.05681 -0.04774 -0.89109 D42 1.21361 -0.00030 0.00910 -0.05660 -0.04750 1.16611 D43 0.15267 0.00028 -0.00974 0.04977 0.04003 0.19270 D44 2.28515 0.00022 -0.00948 0.04861 0.03912 2.32427 D45 -1.94108 0.00023 -0.00945 0.04882 0.03936 -1.90171 D46 3.09932 0.00032 0.00811 0.01986 0.02809 3.12741 D47 -0.05178 0.00048 0.00996 0.02739 0.03744 -0.01433 D48 0.00093 -0.00003 0.00019 -0.00614 -0.00596 -0.00503 D49 3.13301 0.00014 0.00204 0.00139 0.00339 3.13640 D50 -3.09739 -0.00040 -0.01078 -0.01953 -0.03021 -3.12760 D51 0.04125 -0.00035 -0.01486 -0.01689 -0.03166 0.00959 D52 0.00313 -0.00000 -0.00329 0.00552 0.00223 0.00536 D53 -3.14141 0.00005 -0.00737 0.00817 0.00078 -3.14063 D54 -0.00409 0.00003 0.00253 0.00290 0.00544 0.00135 D55 3.13571 0.00012 0.00255 0.00601 0.00855 -3.13892 D56 -3.13637 -0.00013 0.00072 -0.00449 -0.00372 -3.14009 D57 0.00343 -0.00004 0.00075 -0.00138 -0.00061 0.00283 D58 0.00318 -0.00001 -0.00216 0.00113 -0.00104 0.00214 D59 -3.14027 0.00001 -0.00120 0.00029 -0.00092 -3.14118 D60 -3.13662 -0.00010 -0.00218 -0.00199 -0.00417 -3.14079 D61 0.00312 -0.00008 -0.00122 -0.00283 -0.00405 -0.00093 D62 0.00085 -0.00002 -0.00091 -0.00176 -0.00267 -0.00183 D63 3.14055 -0.00005 0.00097 -0.00415 -0.00317 3.13738 D64 -3.13889 -0.00003 -0.00187 -0.00092 -0.00280 3.14150 D65 0.00081 -0.00007 0.00001 -0.00331 -0.00329 -0.00248 D66 -0.00406 0.00003 0.00368 -0.00163 0.00207 -0.00198 D67 3.14050 -0.00003 0.00777 -0.00428 0.00354 -3.13914 D68 3.13942 0.00006 0.00181 0.00076 0.00257 -3.14120 D69 0.00079 0.00001 0.00590 -0.00189 0.00404 0.00483 D70 3.11966 0.00004 0.00108 0.00259 0.00368 3.12333 D71 -0.02661 0.00009 0.00054 0.00516 0.00570 -0.02090 D72 -0.00258 -0.00005 -0.00163 -0.00294 -0.00456 -0.00715 D73 3.13434 0.00000 -0.00218 -0.00036 -0.00254 3.13180 D74 -3.11587 -0.00004 -0.00294 -0.00260 -0.00552 -3.12139 D75 0.04035 -0.00003 -0.00076 -0.00287 -0.00361 0.03674 D76 0.00686 0.00003 -0.00011 0.00263 0.00252 0.00938 D77 -3.12010 0.00004 0.00208 0.00236 0.00443 -3.11567 D78 -0.00316 0.00004 0.00164 0.00154 0.00318 0.00002 D79 3.13670 0.00005 0.00109 0.00235 0.00345 3.14015 D80 -3.14005 -0.00001 0.00217 -0.00105 0.00113 -3.13892 D81 -0.00018 0.00000 0.00163 -0.00024 0.00140 0.00122 D82 0.00468 -0.00000 0.00014 0.00023 0.00037 0.00505 D83 3.14078 0.00000 -0.00039 0.00022 -0.00017 3.14062 D84 -3.13518 -0.00002 0.00068 -0.00058 0.00010 -3.13508 D85 0.00092 -0.00001 0.00015 -0.00059 -0.00043 0.00049 D86 -0.00043 -0.00002 -0.00188 -0.00054 -0.00242 -0.00285 D87 3.13417 -0.00002 -0.00140 -0.00111 -0.00251 3.13166 D88 -3.13654 -0.00003 -0.00136 -0.00053 -0.00189 -3.13843 D89 -0.00195 -0.00003 -0.00088 -0.00110 -0.00198 -0.00392 D90 -0.00542 0.00001 0.00186 -0.00090 0.00097 -0.00445 D91 3.12163 -0.00000 -0.00031 -0.00062 -0.00092 3.12071 D92 -3.14004 0.00001 0.00139 -0.00033 0.00106 -3.13898 D93 -0.01300 -0.00000 -0.00078 -0.00005 -0.00083 -0.01382 Item Value Threshold Converged? Maximum Force 0.001507 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.449368 0.001800 NO RMS Displacement 0.103845 0.001200 NO Predicted change in Energy=-3.381841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025396 -0.025156 0.009527 2 6 0 0.015051 -0.013390 1.552099 3 6 0 1.406367 0.009712 2.173096 4 6 0 1.391925 0.111503 3.687641 5 6 0 2.737925 0.292862 4.359804 6 1 0 2.624852 0.232891 5.440650 7 1 0 3.452224 -0.458272 4.013768 8 1 0 3.150644 1.271420 4.095240 9 8 0 0.360592 0.127851 4.324237 10 1 0 1.969841 -0.893309 1.912618 11 1 0 2.000088 0.838859 1.773573 12 1 0 -0.539478 0.866296 1.892633 13 1 0 -0.533347 -0.878137 1.926593 14 6 0 -1.384267 0.101403 -0.595267 15 6 0 -2.557056 0.017980 0.155312 16 6 0 -3.804616 0.158111 -0.452589 17 6 0 -3.897401 0.381899 -1.818896 18 6 0 -2.732419 0.462869 -2.579111 19 6 0 -1.492648 0.322919 -1.973053 20 1 0 -0.590801 0.389110 -2.568926 21 1 0 -2.791800 0.633426 -3.647753 22 1 0 -4.866657 0.491094 -2.290797 23 1 0 -4.702393 0.092131 0.150731 24 1 0 -2.518609 -0.157017 1.221904 25 6 0 0.711727 -1.294347 -0.511899 26 6 0 1.930207 -1.250664 -1.188126 27 6 0 2.537303 -2.424751 -1.629719 28 6 0 1.937962 -3.657170 -1.403114 29 6 0 0.718411 -3.709512 -0.734105 30 6 0 0.112261 -2.538899 -0.296351 31 1 0 -0.846710 -2.595615 0.205705 32 1 0 0.234766 -4.663357 -0.558469 33 1 0 2.411222 -4.568821 -1.748087 34 1 0 3.483971 -2.370517 -2.154884 35 1 0 2.401628 -0.295827 -1.370513 36 8 0 0.813364 1.094564 -0.445719 37 1 0 0.302321 1.896795 -0.283935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542652 0.000000 3 C 2.566969 1.523789 0.000000 4 C 3.926143 2.543997 1.518030 0.000000 5 C 5.136522 3.923142 2.575832 1.515391 0.000000 6 H 6.026679 4.689621 3.494485 2.146598 1.088398 7 H 5.288165 4.251105 2.791525 2.162368 1.092780 8 H 5.304842 4.236774 2.886010 2.145843 1.094489 9 O 4.330415 2.797159 2.394789 1.212094 2.383319 10 H 2.855926 2.173807 1.095809 2.119986 2.825894 11 H 2.785281 2.171578 1.095267 2.136016 2.744286 12 H 2.158671 1.094218 2.144460 2.742641 4.142116 13 H 2.171386 1.090309 2.147447 2.790582 4.241812 14 C 1.539136 2.565628 3.931905 5.103983 6.448399 15 C 2.586923 2.927068 4.447498 5.299108 6.766841 16 C 3.862140 4.317180 5.837002 6.644374 8.122938 17 C 4.347086 5.179492 6.648645 7.640159 9.067073 18 C 3.813759 4.984206 6.318099 7.510383 8.837539 19 C 2.521158 3.848760 5.068820 6.356801 7.616018 20 H 2.683232 4.184723 5.159399 6.569086 7.687456 21 H 4.663262 5.944345 7.203881 8.460730 9.737290 22 H 5.430487 6.233252 7.714202 8.663467 10.104428 23 H 4.731351 4.922321 6.435348 7.046333 8.550726 24 H 2.821206 2.559119 4.042029 4.630792 6.138400 25 C 1.534204 2.527112 3.064685 4.480538 5.509828 26 C 2.562137 3.564758 3.627777 5.091006 5.815015 27 C 3.841206 4.722328 4.654785 6.001565 6.580278 28 C 4.341081 5.070305 5.149552 6.357423 7.032348 29 C 3.822008 4.402586 4.770506 5.882654 6.785673 30 C 2.533774 3.131200 3.777339 4.953216 6.049195 31 H 2.721455 3.036988 3.966700 4.946094 6.200762 32 H 4.677538 5.111258 5.538200 6.493669 7.417500 33 H 5.424599 6.114312 6.111332 7.245104 7.813388 34 H 4.706074 5.597426 5.358483 6.683724 7.077523 35 H 2.761205 3.783805 3.693381 5.174006 5.770284 36 O 1.442884 2.419947 2.895988 4.287867 5.238292 37 H 1.963849 2.665024 3.288921 4.488643 5.483528 6 7 8 9 10 6 H 0.000000 7 H 1.788363 0.000000 8 H 1.779081 1.757676 0.000000 9 O 2.526714 3.161981 3.024002 0.000000 10 H 3.760901 2.607978 3.293052 3.073819 0.000000 11 H 3.768950 2.968118 2.626981 3.114381 1.738003 12 H 4.796103 4.710348 4.316550 2.695946 3.064848 13 H 4.853575 4.518557 4.784916 2.749515 2.503273 14 C 7.247248 6.704333 6.628365 5.219842 4.304530 15 C 7.404941 7.157230 7.047836 5.089664 4.940786 16 C 8.722036 8.543419 8.384382 6.337818 6.328036 17 C 9.760276 9.420342 9.243549 7.478845 7.069291 18 C 9.647269 9.086493 8.933709 7.571999 6.642747 19 C 8.480855 7.804104 7.699611 6.567223 5.344762 20 H 8.632388 7.771484 7.693374 6.963412 5.318432 21 H 10.587710 9.943769 9.781290 8.587538 7.478093 22 H 10.768688 10.481061 10.279470 8.438884 8.143892 23 H 9.038339 9.040120 8.866796 6.561497 6.970943 24 H 6.663710 6.598190 6.514363 4.242101 4.600586 25 C 6.436252 5.356399 5.810096 5.053134 2.760791 26 C 6.828187 5.477601 5.980329 5.894925 3.121519 27 C 7.553863 6.045913 6.842005 6.833992 3.900702 28 C 7.901993 6.470591 7.482880 7.043935 4.316714 29 C 7.569984 6.370761 7.351737 6.359263 4.062293 30 C 6.849022 5.836222 6.560212 5.340698 3.322365 31 H 6.888892 6.127839 6.786847 5.083026 3.707339 32 H 8.104022 6.995721 8.085848 6.841953 4.830115 33 H 8.647544 7.153969 8.294555 7.945875 5.206243 34 H 8.075144 6.458325 7.241469 7.614221 4.584682 35 H 6.835299 5.488225 5.735133 6.064282 3.364873 36 O 6.218786 5.409427 5.110232 4.887946 3.294060 37 H 6.397937 5.825674 5.261294 4.936376 3.923028 11 12 13 14 15 11 H 0.000000 12 H 2.542503 0.000000 13 H 3.064275 1.744775 0.000000 14 C 4.196320 2.736490 2.836079 0.000000 15 C 4.905116 2.794378 2.834760 1.394906 0.000000 16 C 6.254103 4.082000 4.175586 2.425214 1.394843 17 C 6.920623 5.028493 5.189724 2.809233 2.413806 18 C 6.440795 4.996823 5.189950 2.425656 2.775922 19 C 5.148068 4.018374 4.191663 1.399683 2.399144 20 H 5.076640 4.487299 4.671072 2.146554 3.380143 21 H 7.238451 5.985237 6.201513 3.403215 3.859686 22 H 7.987004 6.030452 6.199900 3.892779 3.397285 23 H 6.936459 4.578583 4.634226 3.400965 2.146623 24 H 4.659906 2.326802 2.226626 2.157689 1.081537 25 C 3.381394 3.466363 2.769420 2.519575 3.585012 26 C 3.625279 4.480172 3.988653 3.628402 4.852814 27 C 4.745751 5.718788 4.946541 4.778101 5.925012 28 C 5.505404 6.120572 4.991727 5.081012 6.011705 29 C 5.349657 5.424027 4.082022 4.354722 5.041224 30 C 4.388362 4.100216 2.848933 3.049613 3.723826 31 H 4.728434 3.863282 2.451405 2.864337 3.123892 32 H 6.231305 6.097903 4.592757 5.032450 5.497151 33 H 6.466385 7.176488 5.982885 6.127456 7.024632 34 H 5.285336 6.561059 5.918150 5.678251 6.894630 35 H 3.366604 4.544091 4.452423 3.884816 5.197611 36 O 2.529615 2.711121 3.366459 2.416261 3.588872 37 H 2.869665 2.551079 3.644863 2.482930 3.449481 16 17 18 19 20 16 C 0.000000 17 C 1.387618 0.000000 18 C 2.400954 1.393437 0.000000 19 C 2.772034 2.410412 1.387056 0.000000 20 H 3.854978 3.390606 2.142913 1.082947 0.000000 21 H 3.385380 2.151822 1.083795 2.142155 2.463322 22 H 2.148911 1.083546 2.153809 3.393109 4.286106 23 H 1.083675 2.147419 3.386780 3.855670 4.938616 24 H 2.134724 3.382006 3.857160 3.389792 4.287784 25 C 4.744524 5.075638 4.384440 3.099966 2.960061 26 C 5.950954 6.084747 5.158596 3.848143 3.309221 27 C 6.948147 7.022713 6.083557 4.889588 4.311027 28 C 6.959674 7.109037 6.337992 5.285358 4.911836 29 C 5.957813 6.262758 5.720230 4.762801 4.677532 30 C 4.758172 5.189084 4.723749 3.684707 3.772549 31 H 4.094577 4.719249 4.545923 3.698927 4.083215 32 H 6.290816 6.642145 6.258224 5.463328 5.500083 33 H 7.915734 8.019562 7.243310 6.262581 5.853802 34 H 7.900334 7.885007 6.844819 5.661660 4.938697 35 H 6.290160 6.351231 5.328675 3.988895 3.295446 36 O 4.711978 4.958308 4.186046 2.871564 2.641468 37 H 4.463003 4.721089 4.066156 2.924401 2.879577 21 22 23 24 25 21 H 0.000000 22 H 2.483268 0.000000 23 H 4.286239 2.479358 0.000000 24 H 4.940951 4.274629 2.445076 0.000000 25 C 5.081790 6.121327 5.627974 3.838575 0.000000 26 C 5.647735 7.102603 6.898334 5.176511 1.394233 27 C 6.467167 7.984849 7.868793 6.231903 2.420757 28 C 6.768918 8.018660 7.782416 6.245223 2.807284 29 C 6.298574 7.159705 6.679861 5.188881 2.425375 30 C 5.452441 6.160220 5.504825 3.860043 1.398116 31 H 5.390660 5.649803 4.700349 3.126446 2.153365 32 H 6.838105 7.456128 6.891528 5.572961 3.402923 33 H 7.598917 8.880586 8.713983 7.251765 3.890838 34 H 7.116012 8.828380 8.854211 7.234172 3.397481 35 H 5.746393 7.368456 7.275425 5.563149 2.142435 36 O 4.843850 6.002594 5.637748 3.930581 2.391988 37 H 4.741831 5.720300 5.337875 3.800440 3.225363 26 27 28 29 30 26 C 0.000000 27 C 1.393575 0.000000 28 C 2.416102 1.389034 0.000000 29 C 2.778582 2.400231 1.391983 0.000000 30 C 2.399945 2.769789 2.410111 1.389022 0.000000 31 H 3.385694 3.853508 3.386679 2.138601 1.083929 32 H 3.862312 3.385353 2.150980 1.083780 2.144069 33 H 3.399279 2.151034 1.083555 2.152250 3.393132 34 H 2.145431 1.083937 2.147272 3.385239 3.853690 35 H 1.080378 2.148932 3.393327 3.858948 3.380295 36 O 2.701592 4.093824 4.975972 4.813661 3.703500 37 H 3.657057 5.047973 5.896982 5.639722 4.439781 31 32 33 34 35 31 H 0.000000 32 H 2.455424 0.000000 33 H 4.280767 2.482154 0.000000 34 H 4.937393 4.285206 2.479681 0.000000 35 H 4.280793 4.942673 4.289654 2.468003 0.000000 36 O 4.098490 5.788017 6.026877 4.696826 2.304564 37 H 4.662806 6.566241 6.956680 5.642100 3.224179 36 37 36 O 0.000000 37 H 0.964838 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.161244 -0.218090 0.532139 2 6 0 0.967373 -1.056329 -0.102963 3 6 0 2.364652 -0.627146 0.327556 4 6 0 3.467480 -1.509824 -0.228381 5 6 0 4.867615 -1.233735 0.281330 6 1 0 5.588673 -1.836791 -0.267313 7 1 0 5.115564 -0.173501 0.188625 8 1 0 4.925939 -1.483200 1.345413 9 8 0 3.238593 -2.435865 -0.976198 10 1 0 2.577655 0.399620 0.009471 11 1 0 2.449910 -0.608645 1.419343 12 1 0 0.819987 -2.106111 0.168237 13 1 0 0.895266 -1.013571 -1.190044 14 6 0 -1.562951 -0.761168 0.201647 15 6 0 -1.800896 -1.763733 -0.738569 16 6 0 -3.095661 -2.223356 -0.979230 17 6 0 -4.170429 -1.686424 -0.284923 18 6 0 -3.944793 -0.681503 0.653634 19 6 0 -2.656656 -0.225353 0.891447 20 1 0 -2.487502 0.554299 1.623774 21 1 0 -4.776375 -0.251350 1.199573 22 1 0 -5.176081 -2.043930 -0.471807 23 1 0 -3.256584 -3.004855 -1.712521 24 1 0 -0.984858 -2.201647 -1.297170 25 6 0 -0.047658 1.249185 0.098567 26 6 0 0.276979 2.262692 0.999288 27 6 0 0.393270 3.582712 0.567925 28 6 0 0.187542 3.909533 -0.766346 29 6 0 -0.142905 2.904785 -1.671280 30 6 0 -0.261292 1.589551 -1.240552 31 1 0 -0.538400 0.822201 -1.954196 32 1 0 -0.315316 3.146566 -2.713583 33 1 0 0.277563 4.936653 -1.099528 34 1 0 0.645109 4.357135 1.283303 35 1 0 0.436129 2.017074 2.039269 36 8 0 0.006620 -0.245892 1.964956 37 1 0 -0.240949 -1.126656 2.271350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4306120 0.2906736 0.2061551 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.0407999143 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.02D-06 NBF= 621 NBsUse= 618 1.00D-06 EigRej= 8.75D-07 NBFU= 618 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999741 -0.007530 -0.005469 -0.020779 Ang= -2.61 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) = -809.336321314 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0043 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 0.000611473 0.001037882 -0.000171295 2 6 -0.001131378 0.000548186 0.000824269 3 6 0.000409725 -0.003431531 0.000410671 4 6 -0.000705108 0.009340500 -0.001187672 5 6 0.000318097 -0.002901647 0.000354976 6 1 0.000113278 -0.000108101 0.000057973 7 1 0.000476489 -0.000021175 0.000237948 8 1 -0.000606545 -0.000144574 -0.000252894 9 8 0.000106428 -0.003065161 0.000674358 10 1 0.000225454 -0.000272073 -0.000770170 11 1 -0.000389141 -0.000357042 0.000680835 12 1 0.000235089 -0.000240633 -0.000094691 13 1 -0.000028151 -0.000353459 0.000563337 14 6 0.000412944 -0.000419705 0.000134763 15 6 0.000034189 -0.000259855 -0.000092369 16 6 0.000372748 -0.000186537 0.000082032 17 6 0.000103845 -0.000082665 -0.000226126 18 6 -0.000391715 0.000167916 -0.000075969 19 6 0.000143504 0.000184600 -0.000148571 20 1 -0.000012629 -0.000162347 -0.000036506 21 1 -0.000030803 0.000015791 0.000009938 22 1 0.000014013 0.000000707 0.000012225 23 1 0.000006805 -0.000002860 0.000017050 24 1 0.000243202 0.000191821 0.000250477 25 6 -0.000821179 -0.000300366 -0.000316415 26 6 -0.000430364 0.000144541 0.000402350 27 6 0.000141390 0.000037528 -0.000106828 28 6 0.000058656 0.000115927 -0.000104657 29 6 -0.000051871 0.000219281 0.000127583 30 6 -0.000028798 0.000192297 0.000207379 31 1 0.000020564 -0.000053403 0.000058470 32 1 -0.000046329 0.000097993 0.000033064 33 1 0.000038909 0.000055957 -0.000020025 34 1 0.000020245 0.000026360 0.000002312 35 1 0.000141688 0.000425769 -0.000008883 36 8 0.000472443 0.000175863 -0.001106474 37 1 -0.000047171 -0.000615782 -0.000422464 ------------------------------------------------------------------- Cartesian Forces: Max 0.009340500 RMS 0.001086999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001528300 RMS 0.000458683 Search for a local minimum. Step number 4 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= 6.80D-05 DEPred=-3.38D-04 R=-2.01D-01 Trust test=-2.01D-01 RLast= 4.18D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00173 0.00255 0.00293 0.00431 0.00524 Eigenvalues --- 0.00560 0.00859 0.01306 0.01372 0.01875 Eigenvalues --- 0.02078 0.02149 0.02156 0.02164 0.02173 Eigenvalues --- 0.02176 0.02189 0.02196 0.02199 0.02204 Eigenvalues --- 0.02208 0.02213 0.02215 0.02220 0.02221 Eigenvalues --- 0.02226 0.03431 0.03940 0.04771 0.05218 Eigenvalues --- 0.05261 0.07144 0.07239 0.07399 0.08485 Eigenvalues --- 0.09650 0.09967 0.12574 0.13126 0.15877 Eigenvalues --- 0.15968 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16104 0.16247 0.16964 0.17627 Eigenvalues --- 0.21818 0.21890 0.21993 0.21999 0.22000 Eigenvalues --- 0.22042 0.23441 0.23698 0.24924 0.24998 Eigenvalues --- 0.25347 0.25777 0.28485 0.28835 0.29894 Eigenvalues --- 0.30552 0.30801 0.32910 0.34118 0.34320 Eigenvalues --- 0.34387 0.34486 0.34709 0.34747 0.34994 Eigenvalues --- 0.35431 0.35501 0.35518 0.35544 0.35552 Eigenvalues --- 0.35553 0.35572 0.35582 0.35863 0.36100 Eigenvalues --- 0.39125 0.42260 0.42364 0.42547 0.43155 Eigenvalues --- 0.46135 0.46340 0.46767 0.46825 0.47037 Eigenvalues --- 0.47075 0.47402 0.47473 0.54853 0.99005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.72059804D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.50465 0.23451 0.26084 Iteration 1 RMS(Cart)= 0.03593318 RMS(Int)= 0.00058740 Iteration 2 RMS(Cart)= 0.00104183 RMS(Int)= 0.00014489 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00014489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91519 0.00150 0.00635 -0.00558 0.00076 2.91595 R2 2.90855 -0.00084 -0.00057 -0.00042 -0.00099 2.90755 R3 2.89923 -0.00132 -0.00599 0.00291 -0.00308 2.89614 R4 2.72666 0.00037 0.00155 -0.00262 -0.00107 2.72558 R5 2.87954 0.00002 0.00118 -0.00182 -0.00064 2.87890 R6 2.06777 -0.00034 -0.00097 0.00067 -0.00030 2.06747 R7 2.06039 0.00049 0.00102 -0.00082 0.00020 2.06058 R8 2.86866 0.00010 0.00038 -0.00038 -0.00001 2.86866 R9 2.07078 0.00052 0.00008 0.00061 0.00068 2.07146 R10 2.06975 -0.00073 -0.00082 0.00011 -0.00070 2.06905 R11 2.86367 0.00006 0.00013 -0.00006 0.00008 2.86375 R12 2.29053 0.00022 -0.00001 0.00014 0.00013 2.29065 R13 2.05677 0.00005 0.00001 0.00006 0.00006 2.05684 R14 2.06505 0.00025 0.00012 0.00007 0.00019 2.06524 R15 2.06828 -0.00030 -0.00009 -0.00017 -0.00026 2.06803 R16 2.63599 -0.00046 0.00039 -0.00090 -0.00052 2.63546 R17 2.64502 0.00031 -0.00027 0.00078 0.00050 2.64552 R18 2.63587 -0.00028 -0.00055 0.00043 -0.00012 2.63575 R19 2.04381 0.00022 0.00018 -0.00023 -0.00005 2.04376 R20 2.62222 0.00019 0.00017 -0.00002 0.00016 2.62237 R21 2.04785 0.00000 0.00008 -0.00012 -0.00004 2.04781 R22 2.63321 -0.00015 -0.00028 0.00008 -0.00019 2.63302 R23 2.04761 -0.00002 0.00001 -0.00005 -0.00004 2.04757 R24 2.62116 0.00028 0.00045 -0.00023 0.00022 2.62138 R25 2.04808 -0.00001 -0.00007 0.00010 0.00003 2.04810 R26 2.04647 0.00000 0.00007 0.00010 0.00018 2.04665 R27 2.63472 -0.00043 -0.00045 -0.00059 -0.00105 2.63367 R28 2.64206 -0.00047 -0.00103 0.00066 -0.00037 2.64168 R29 2.63347 -0.00018 -0.00005 -0.00042 -0.00047 2.63300 R30 2.04162 0.00044 0.00085 0.00014 0.00099 2.04260 R31 2.62489 -0.00004 0.00008 -0.00000 0.00008 2.62498 R32 2.04834 0.00002 -0.00005 0.00011 0.00006 2.04840 R33 2.63047 0.00035 0.00060 -0.00008 0.00052 2.63098 R34 2.04762 -0.00002 -0.00002 -0.00004 -0.00006 2.04756 R35 2.62487 -0.00019 -0.00019 -0.00007 -0.00026 2.62461 R36 2.04805 -0.00006 -0.00011 0.00003 -0.00009 2.04796 R37 2.04833 0.00001 0.00005 -0.00003 0.00002 2.04835 R38 1.82328 -0.00056 -0.00098 0.00049 -0.00049 1.82279 A1 1.96726 -0.00065 0.00044 0.00232 0.00277 1.97002 A2 1.92747 -0.00001 -0.00357 0.00614 0.00254 1.93001 A3 1.88940 0.00142 0.01209 -0.00935 0.00273 1.89213 A4 1.92218 0.00016 0.00120 -0.00617 -0.00494 1.91724 A5 1.88849 0.00000 -0.00397 0.00734 0.00343 1.89192 A6 1.86549 -0.00090 -0.00646 -0.00045 -0.00693 1.85856 A7 1.98396 0.00000 0.00250 -0.00390 -0.00141 1.98255 A8 1.89729 -0.00004 0.00011 0.00077 0.00088 1.89817 A9 1.91854 0.00034 0.00184 -0.00100 0.00082 1.91937 A10 1.90044 0.00036 -0.00153 0.00535 0.00383 1.90427 A11 1.90847 -0.00066 -0.00347 -0.00126 -0.00473 1.90374 A12 1.85025 0.00000 0.00040 0.00043 0.00084 1.85109 A13 1.98115 0.00012 -0.00041 0.00113 0.00072 1.98186 A14 1.93921 -0.00044 -0.00062 0.00073 0.00010 1.93932 A15 1.93668 0.00026 0.00156 -0.00323 -0.00167 1.93501 A16 1.87267 0.00055 -0.00042 0.00290 0.00248 1.87515 A17 1.89476 -0.00050 -0.00055 -0.00098 -0.00153 1.89323 A18 1.83215 0.00000 0.00045 -0.00053 -0.00008 1.83207 A19 2.02875 0.00002 -0.00001 0.00203 0.00085 2.02960 A20 2.13294 0.00039 0.00111 0.00116 0.00111 2.13405 A21 2.11904 -0.00027 0.00009 0.00119 0.00012 2.11915 A22 1.91942 0.00017 0.00017 0.00020 0.00037 1.91979 A23 1.93678 0.00083 0.00062 0.00100 0.00162 1.93840 A24 1.91211 -0.00106 -0.00084 -0.00121 -0.00205 1.91006 A25 1.92250 -0.00034 -0.00013 -0.00017 -0.00030 1.92220 A26 1.90550 0.00028 0.00014 0.00002 0.00016 1.90566 A27 1.86662 0.00010 0.00002 0.00013 0.00015 1.86677 A28 2.15758 -0.00101 -0.00268 0.00383 0.00124 2.15882 A29 2.06091 0.00079 0.00310 -0.00499 -0.00180 2.05911 A30 2.06466 0.00023 -0.00089 0.00143 0.00058 2.06524 A31 2.10769 -0.00007 0.00073 -0.00139 -0.00068 2.10702 A32 2.10649 -0.00020 -0.00060 0.00064 0.00005 2.10655 A33 2.06900 0.00027 -0.00015 0.00075 0.00062 2.06962 A34 2.10033 0.00011 -0.00010 0.00059 0.00049 2.10082 A35 2.08544 -0.00008 0.00027 -0.00068 -0.00041 2.08503 A36 2.09741 -0.00004 -0.00016 0.00008 -0.00008 2.09732 A37 2.08364 0.00004 -0.00017 0.00026 0.00010 2.08374 A38 2.10005 -0.00002 -0.00029 0.00046 0.00016 2.10022 A39 2.09949 -0.00002 0.00046 -0.00071 -0.00026 2.09923 A40 2.09790 -0.00012 -0.00003 -0.00030 -0.00033 2.09756 A41 2.09587 0.00003 0.00038 -0.00051 -0.00013 2.09574 A42 2.08941 0.00009 -0.00035 0.00081 0.00046 2.08987 A43 2.11213 -0.00018 0.00046 -0.00060 -0.00016 2.11197 A44 2.07924 0.00010 0.00197 -0.00288 -0.00090 2.07834 A45 2.09181 0.00008 -0.00243 0.00348 0.00106 2.09287 A46 2.12926 -0.00153 -0.00345 -0.00133 -0.00477 2.12449 A47 2.08540 0.00090 0.00112 0.00200 0.00313 2.08853 A48 2.06847 0.00063 0.00226 -0.00062 0.00164 2.07011 A49 2.10368 -0.00003 -0.00011 -0.00027 -0.00039 2.10329 A50 2.08393 -0.00007 -0.00107 0.00097 -0.00010 2.08383 A51 2.09557 0.00010 0.00119 -0.00069 0.00049 2.09606 A52 2.10347 -0.00029 -0.00142 0.00097 -0.00045 2.10303 A53 2.08500 0.00012 0.00087 -0.00095 -0.00009 2.08492 A54 2.09471 0.00017 0.00055 -0.00001 0.00053 2.09524 A55 2.08266 0.00008 0.00074 -0.00036 0.00038 2.08304 A56 2.10145 -0.00011 -0.00035 -0.00019 -0.00054 2.10090 A57 2.09907 0.00003 -0.00038 0.00055 0.00017 2.09923 A58 2.09683 0.00009 0.00076 -0.00070 0.00006 2.09689 A59 2.09666 0.00006 -0.00011 0.00051 0.00040 2.09706 A60 2.08968 -0.00014 -0.00064 0.00018 -0.00046 2.08922 A61 2.11122 -0.00048 -0.00221 0.00098 -0.00124 2.10999 A62 2.09131 0.00029 0.00077 0.00029 0.00106 2.09237 A63 2.08054 0.00019 0.00146 -0.00129 0.00017 2.08071 A64 1.87872 -0.00038 -0.00400 0.00302 -0.00098 1.87774 D1 -3.03591 -0.00091 -0.04947 0.02900 -0.02045 -3.05636 D2 -0.91639 -0.00048 -0.04968 0.03380 -0.01586 -0.93224 D3 1.10167 -0.00031 -0.04812 0.03419 -0.01390 1.08777 D4 1.08909 -0.00063 -0.04868 0.03075 -0.01792 1.07117 D5 -3.07456 -0.00020 -0.04889 0.03556 -0.01333 -3.08789 D6 -1.05651 -0.00003 -0.04734 0.03595 -0.01138 -1.06788 D7 -0.94766 -0.00036 -0.04589 0.03333 -0.01259 -0.96025 D8 1.17187 0.00007 -0.04610 0.03814 -0.00800 1.16387 D9 -3.09326 0.00024 -0.04454 0.03853 -0.00604 -3.09931 D10 -0.17011 0.00052 0.09763 -0.09544 0.00221 -0.16791 D11 2.96235 0.00061 0.07825 -0.06066 0.01761 2.97996 D12 1.99099 0.00015 0.09419 -0.09039 0.00380 1.99479 D13 -1.15972 0.00024 0.07482 -0.05562 0.01920 -1.14052 D14 -2.25889 -0.00085 0.08490 -0.09012 -0.00525 -2.26414 D15 0.87358 -0.00075 0.06552 -0.05534 0.01016 0.88374 D16 -1.96552 -0.00066 -0.00136 -0.00093 -0.00227 -1.96779 D17 1.16486 -0.00074 -0.00631 0.00421 -0.00210 1.16276 D18 2.13365 0.00008 -0.00024 -0.00387 -0.00409 2.12956 D19 -1.01916 -0.00001 -0.00519 0.00127 -0.00392 -1.02308 D20 0.08602 0.00050 0.00742 -0.00907 -0.00166 0.08435 D21 -3.06679 0.00042 0.00247 -0.00394 -0.00149 -3.06828 D22 -1.26495 -0.00020 0.04426 -0.07007 -0.02579 -1.29074 D23 0.87213 -0.00014 0.04972 -0.06846 -0.01870 0.85343 D24 2.94183 -0.00044 0.04572 -0.07211 -0.02645 2.91539 D25 3.07669 -0.00018 0.01520 -0.01597 -0.00077 3.07592 D26 -1.09412 0.00030 0.01390 -0.01085 0.00305 -1.09107 D27 0.93731 0.00020 0.01504 -0.01305 0.00198 0.93929 D28 0.95892 -0.00039 0.01450 -0.01821 -0.00372 0.95520 D29 3.07129 0.00009 0.01320 -0.01309 0.00011 3.07140 D30 -1.18046 -0.00002 0.01433 -0.01529 -0.00097 -1.18143 D31 -1.05538 -0.00023 0.01673 -0.02098 -0.00423 -1.05961 D32 1.05700 0.00025 0.01544 -0.01586 -0.00041 1.05659 D33 3.08843 0.00014 0.01657 -0.01806 -0.00148 3.08694 D34 -3.02815 -0.00119 -0.01342 -0.04274 -0.05615 -3.08430 D35 0.03903 0.00094 0.02421 0.02327 0.04748 0.08651 D36 1.10568 -0.00112 -0.01205 -0.04650 -0.05855 1.04713 D37 -2.11032 0.00102 0.02557 0.01951 0.04507 -2.06525 D38 -0.86579 -0.00115 -0.01210 -0.04686 -0.05895 -0.92475 D39 2.20139 0.00098 0.02553 0.01915 0.04467 2.24606 D40 -3.02266 0.00094 0.02048 0.03060 0.05107 -2.97159 D41 -0.89109 0.00119 0.02085 0.03119 0.05203 -0.83906 D42 1.16611 0.00116 0.02072 0.03121 0.05192 1.21803 D43 0.19270 -0.00120 -0.01682 -0.03483 -0.05165 0.14106 D44 2.32427 -0.00095 -0.01645 -0.03424 -0.05069 2.27359 D45 -1.90171 -0.00098 -0.01658 -0.03423 -0.05080 -1.95251 D46 3.12741 0.00016 -0.01642 0.02987 0.01340 3.14081 D47 -0.01433 0.00019 -0.02162 0.03957 0.01791 0.00358 D48 -0.00503 0.00006 0.00289 -0.00494 -0.00205 -0.00708 D49 3.13640 0.00009 -0.00231 0.00476 0.00247 3.13887 D50 -3.12760 -0.00008 0.01829 -0.03035 -0.01210 -3.13970 D51 0.00959 -0.00000 0.02027 -0.02974 -0.00951 0.00008 D52 0.00536 -0.00000 -0.00009 0.00255 0.00247 0.00783 D53 -3.14063 0.00008 0.00189 0.00316 0.00505 -3.13558 D54 0.00135 -0.00006 -0.00347 0.00421 0.00073 0.00207 D55 -3.13892 -0.00002 -0.00502 0.00798 0.00295 -3.13596 D56 -3.14009 -0.00009 0.00162 -0.00529 -0.00369 3.13940 D57 0.00283 -0.00005 0.00007 -0.00152 -0.00147 0.00136 D58 0.00214 -0.00000 0.00118 -0.00095 0.00024 0.00238 D59 -3.14118 0.00002 0.00082 -0.00047 0.00036 -3.14082 D60 -3.14079 -0.00005 0.00274 -0.00474 -0.00200 3.14039 D61 -0.00093 -0.00002 0.00238 -0.00426 -0.00188 -0.00281 D62 -0.00183 0.00006 0.00160 -0.00144 0.00017 -0.00165 D63 3.13738 -0.00000 0.00127 -0.00345 -0.00218 3.13520 D64 3.14150 0.00003 0.00196 -0.00192 0.00005 3.14155 D65 -0.00248 -0.00003 0.00163 -0.00393 -0.00231 -0.00479 D66 -0.00198 -0.00006 -0.00216 0.00062 -0.00155 -0.00353 D67 -3.13914 -0.00014 -0.00415 0.00002 -0.00415 3.13989 D68 -3.14120 0.00001 -0.00183 0.00263 0.00080 -3.14040 D69 0.00483 -0.00007 -0.00382 0.00203 -0.00181 0.00302 D70 3.12333 0.00000 -0.00215 0.00294 0.00078 3.12411 D71 -0.02090 -0.00002 -0.00299 0.00462 0.00162 -0.01928 D72 -0.00715 0.00008 0.00277 -0.00216 0.00060 -0.00655 D73 3.13180 0.00006 0.00193 -0.00048 0.00144 3.13324 D74 -3.12139 0.00003 0.00364 -0.00443 -0.00081 -3.12220 D75 0.03674 0.00001 0.00202 -0.00276 -0.00075 0.03599 D76 0.00938 -0.00007 -0.00121 0.00052 -0.00069 0.00869 D77 -3.11567 -0.00008 -0.00283 0.00220 -0.00063 -3.11630 D78 0.00002 -0.00004 -0.00208 0.00212 0.00003 0.00005 D79 3.14015 -0.00003 -0.00204 0.00272 0.00068 3.14083 D80 -3.13892 -0.00001 -0.00123 0.00042 -0.00082 -3.13973 D81 0.00122 -0.00000 -0.00120 0.00103 -0.00017 0.00104 D82 0.00505 -0.00003 -0.00022 -0.00036 -0.00059 0.00446 D83 3.14062 0.00001 0.00020 0.00005 0.00025 3.14087 D84 -3.13508 -0.00004 -0.00026 -0.00097 -0.00124 -3.13632 D85 0.00049 -0.00000 0.00017 -0.00056 -0.00040 0.00010 D86 -0.00285 0.00005 0.00178 -0.00128 0.00050 -0.00234 D87 3.13166 0.00004 0.00168 -0.00149 0.00019 3.13184 D88 -3.13843 0.00001 0.00135 -0.00169 -0.00033 -3.13876 D89 -0.00392 -0.00000 0.00125 -0.00190 -0.00065 -0.00457 D90 -0.00445 0.00000 -0.00105 0.00120 0.00015 -0.00430 D91 3.12071 0.00002 0.00055 -0.00045 0.00010 3.12080 D92 -3.13898 0.00001 -0.00095 0.00141 0.00046 -3.13852 D93 -0.01382 0.00003 0.00065 -0.00024 0.00041 -0.01342 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.183789 0.001800 NO RMS Displacement 0.035902 0.001200 NO Predicted change in Energy=-3.950325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020452 -0.002023 0.011889 2 6 0 0.012341 0.022718 1.554725 3 6 0 1.405223 0.026676 2.171784 4 6 0 1.397799 0.142284 3.685384 5 6 0 2.752734 0.229746 4.358465 6 1 0 2.639378 0.135634 5.436879 7 1 0 3.428644 -0.542359 3.982452 8 1 0 3.212143 1.195911 4.128082 9 8 0 0.371323 0.134324 4.330071 10 1 0 1.953559 -0.887042 1.914806 11 1 0 2.009952 0.843458 1.764400 12 1 0 -0.530160 0.911880 1.889467 13 1 0 -0.544811 -0.832666 1.938003 14 6 0 -1.388329 0.114938 -0.595544 15 6 0 -2.562467 0.037224 0.153021 16 6 0 -3.808826 0.152535 -0.462364 17 6 0 -3.899048 0.344516 -1.833757 18 6 0 -2.732474 0.418334 -2.592068 19 6 0 -1.493590 0.302634 -1.978852 20 1 0 -0.589638 0.359074 -2.572702 21 1 0 -2.790107 0.562096 -3.664754 22 1 0 -4.867552 0.434732 -2.311135 23 1 0 -4.707963 0.094344 0.139693 24 1 0 -2.525799 -0.109762 1.223870 25 6 0 0.705298 -1.272727 -0.502967 26 6 0 1.920262 -1.225798 -1.184145 27 6 0 2.530911 -2.398752 -1.623057 28 6 0 1.937795 -3.632705 -1.388306 29 6 0 0.721383 -3.687771 -0.713260 30 6 0 0.111691 -2.518209 -0.278058 31 1 0 -0.844630 -2.577054 0.228810 32 1 0 0.242664 -4.642819 -0.531076 33 1 0 2.414068 -4.543573 -1.731092 34 1 0 3.475464 -2.342351 -2.151852 35 1 0 2.386650 -0.268926 -1.371821 36 8 0 0.812174 1.108503 -0.457348 37 1 0 0.295333 1.911909 -0.323826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543055 0.000000 3 C 2.565844 1.523450 0.000000 4 C 3.925872 2.544308 1.518027 0.000000 5 C 5.139241 3.926013 2.576548 1.515433 0.000000 6 H 6.025631 4.688837 3.492256 2.146927 1.088431 7 H 5.260523 4.228983 2.774266 2.163635 1.092880 8 H 5.344621 4.270513 2.908466 2.144283 1.094352 9 O 4.334558 2.800691 2.395567 1.212162 2.383491 10 H 2.853288 2.173856 1.096171 2.122104 2.803099 11 H 2.782848 2.169800 1.094894 2.134609 2.767226 12 H 2.159558 1.094061 2.146857 2.744927 4.163971 13 H 2.172419 1.090413 2.143771 2.788836 4.226247 14 C 1.538610 2.567885 3.933170 5.107798 6.457847 15 C 2.587070 2.931657 4.451750 5.307762 6.780427 16 C 3.861629 4.322825 5.843020 6.656791 8.142508 17 C 4.346146 5.185009 6.654372 7.652346 9.088619 18 C 3.812598 4.988628 6.322042 7.519426 8.856240 19 C 2.519562 3.851278 5.070212 6.361557 7.628773 20 H 2.680059 4.184635 5.157529 6.569669 7.696055 21 H 4.662100 5.948747 7.207818 8.469907 9.757335 22 H 5.429529 6.239229 7.720801 8.677465 10.128887 23 H 4.731124 4.928358 6.442439 7.060776 8.571953 24 H 2.822038 2.563039 4.045997 4.638664 6.148485 25 C 1.532573 2.528332 3.054936 4.474830 5.484792 26 C 2.556834 3.563757 3.618869 5.084971 5.790695 27 C 3.836634 4.722818 4.642272 5.993359 6.537340 28 C 4.338041 5.072565 5.133122 6.347005 6.971947 29 C 3.821241 4.406157 4.752707 5.871535 6.722776 30 C 2.534479 3.134529 3.761833 4.943801 6.001976 31 H 2.725107 3.041589 3.951759 4.936719 6.154121 32 H 4.677732 5.115745 5.519165 6.481519 7.345064 33 H 5.421537 6.116853 6.094045 7.233828 7.744803 34 H 4.700640 5.596917 5.347150 6.675585 7.037205 35 H 2.754048 3.779824 3.688863 5.169356 5.763581 36 O 1.442316 2.422210 2.904202 4.294038 5.265932 37 H 1.962498 2.679194 3.318738 4.518934 5.549084 6 7 8 9 10 6 H 0.000000 7 H 1.788287 0.000000 8 H 1.779099 1.757744 0.000000 9 O 2.523707 3.150547 3.039411 0.000000 10 H 3.731113 2.563170 3.289577 3.062705 0.000000 11 H 3.792663 2.975387 2.675160 3.125803 1.737940 12 H 4.820027 4.708240 4.370000 2.715477 3.066858 13 H 4.828954 4.477990 4.798570 2.737948 2.499069 14 C 7.253480 6.677822 6.681728 5.230529 4.298143 15 C 7.415391 7.133993 7.105616 5.105321 4.934839 16 C 8.739605 8.521751 8.453096 6.359357 6.319552 17 C 9.780429 9.397335 9.318661 7.501535 7.058432 18 C 9.664404 9.061270 9.005749 7.591458 6.631352 19 C 8.491312 7.776859 7.761218 6.580937 5.334673 20 H 8.638857 7.741396 7.749474 6.972965 5.306448 21 H 10.606643 9.918288 9.856826 8.607837 7.465511 22 H 10.792366 10.459006 10.359748 8.464141 8.132233 23 H 9.057886 9.020896 8.935814 6.584833 6.963477 24 H 6.669986 6.576648 6.562256 4.254572 4.598500 25 C 6.403586 5.298021 5.815932 5.044758 2.748187 26 C 6.797689 5.425498 5.979414 5.886911 3.117590 27 C 7.501837 5.972759 6.816251 6.820559 3.890383 28 C 7.827882 6.373218 7.441104 7.024541 4.295284 29 C 7.491417 6.266784 7.313879 6.337676 4.033493 30 C 6.789152 5.749617 6.543818 5.323363 3.295730 31 H 6.827954 6.040751 6.774732 5.064628 3.678122 32 H 8.012137 6.880129 8.038428 6.816774 4.797433 33 H 8.563033 7.048664 8.240663 7.924217 5.184097 34 H 8.026723 6.393109 7.212920 7.601640 4.579501 35 H 6.825388 5.461571 5.751184 6.061000 3.372174 36 O 6.247164 5.411384 5.176259 4.905380 3.303343 37 H 6.468030 5.863880 5.370281 4.982403 3.949090 11 12 13 14 15 11 H 0.000000 12 H 2.544110 0.000000 13 H 3.060449 1.745282 0.000000 14 C 4.200999 2.747153 2.833432 0.000000 15 C 4.914628 2.812568 2.830866 1.394628 0.000000 16 C 6.268496 4.105773 4.169674 2.424450 1.394779 17 C 6.936279 5.053089 5.182937 2.808841 2.414159 18 C 6.453693 5.017762 5.183861 2.425878 2.776628 19 C 5.155505 4.032774 4.186984 1.399947 2.399546 20 H 5.079661 4.496675 4.665696 2.146315 3.380120 21 H 7.252272 6.006586 6.194965 3.403672 3.860403 22 H 8.004818 6.056872 6.192541 3.892366 3.397572 23 H 6.952067 4.602620 4.628726 3.400142 2.146298 24 H 4.666245 2.338663 2.226407 2.157451 1.081512 25 C 3.364716 3.467363 2.777546 2.513456 3.581143 26 C 3.603301 4.474520 3.997368 3.618121 4.845420 27 C 4.717858 5.715615 4.959218 4.768109 5.918693 28 C 5.475473 6.122732 5.006784 5.073106 6.008030 29 C 5.322710 5.431145 4.096836 4.350326 5.040803 30 C 4.367589 4.107998 2.860590 3.047018 3.723867 31 H 4.712386 3.876768 2.460513 2.867402 3.129083 32 H 6.204173 6.108271 4.608008 5.029965 5.499051 33 H 6.434429 7.179059 5.999005 6.119593 7.021359 34 H 5.256818 6.554945 5.930318 5.667173 6.887047 35 H 3.348907 4.531896 4.457152 3.873038 5.187738 36 O 2.537929 2.710731 3.368568 2.418364 3.592825 37 H 2.905545 2.565183 3.654367 2.477429 3.450919 16 17 18 19 20 16 C 0.000000 17 C 1.387701 0.000000 18 C 2.401005 1.393335 0.000000 19 C 2.771747 2.410194 1.387175 0.000000 20 H 3.854784 3.390937 2.143743 1.083039 0.000000 21 H 3.385384 2.151660 1.083809 2.142555 2.464926 22 H 2.149067 1.083526 2.153543 3.392857 4.286571 23 H 1.083654 2.147424 3.386745 3.855361 4.938398 24 H 2.135028 3.382494 3.857847 3.390126 4.287481 25 C 4.733957 5.058309 4.363750 3.081414 2.936570 26 C 5.936600 6.062364 5.131605 3.823879 3.277119 27 C 6.931706 6.993875 6.047990 4.860111 4.271447 28 C 6.943275 7.077107 6.298522 5.254526 4.870833 29 C 5.944215 6.234038 5.684993 4.736154 4.642548 30 C 4.747347 5.167342 4.697574 3.664257 3.746467 31 H 4.088379 4.703108 4.526993 3.686126 4.066245 32 H 6.278114 6.612433 6.222090 5.437659 5.466251 33 H 7.898577 7.984948 7.200604 6.230321 5.810896 34 H 7.882874 7.855181 6.808353 5.631818 4.898966 35 H 6.276039 6.332432 5.307237 3.968807 3.270289 36 O 4.718850 4.967272 4.194984 2.877664 2.646024 37 H 4.467518 4.725405 4.067346 2.920467 2.872614 21 22 23 24 25 21 H 0.000000 22 H 2.482797 0.000000 23 H 4.286114 2.479494 0.000000 24 H 4.941649 4.275107 2.445187 0.000000 25 C 5.057799 6.102586 5.620080 3.843754 0.000000 26 C 5.615831 7.078268 6.886849 5.177985 1.393680 27 C 6.422490 7.952316 7.856469 6.238171 2.419792 28 C 6.718007 7.981754 7.771214 6.257656 2.805774 29 C 6.253259 7.126320 6.671560 5.205651 2.424235 30 C 5.420186 6.135644 5.498092 3.874630 1.397919 31 H 5.366469 5.630815 4.697835 3.147062 2.153844 32 H 6.790344 7.420542 6.884719 5.593999 3.401814 33 H 7.542569 8.839794 8.702496 7.265863 3.889295 34 H 7.069799 8.794514 8.840652 7.238446 3.396577 35 H 5.722495 7.348530 7.262931 5.558336 2.142304 36 O 4.854116 6.012469 5.644191 3.930996 2.384064 37 H 4.743810 5.725979 5.343348 3.800172 3.215909 26 27 28 29 30 26 C 0.000000 27 C 1.393326 0.000000 28 C 2.415614 1.389077 0.000000 29 C 2.778552 2.400769 1.392256 0.000000 30 C 2.400468 2.770544 2.410271 1.388884 0.000000 31 H 3.386291 3.854281 3.386938 2.138594 1.083941 32 H 3.862236 3.385902 2.151427 1.083735 2.143628 33 H 3.398622 2.150717 1.083521 2.152571 3.393280 34 H 2.145181 1.083968 2.147660 3.385951 3.854477 35 H 1.080900 2.149440 3.393635 3.859445 3.380980 36 O 2.684222 4.075999 4.961124 4.803954 3.698088 37 H 3.636722 5.026689 5.879927 5.629350 4.434158 31 32 33 34 35 31 H 0.000000 32 H 2.454999 0.000000 33 H 4.281066 2.482918 0.000000 34 H 4.938203 4.286031 2.479713 0.000000 35 H 4.281430 4.943124 4.289806 2.468412 0.000000 36 O 4.098676 5.779920 6.011193 4.676841 2.283099 37 H 4.664302 6.558215 6.938493 5.617262 3.198114 36 37 36 O 0.000000 37 H 0.964580 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.163562 -0.230090 0.544493 2 6 0 0.965680 -1.079386 -0.075610 3 6 0 2.362035 -0.633861 0.339838 4 6 0 3.467808 -1.524377 -0.197427 5 6 0 4.877493 -1.182872 0.241548 6 1 0 5.596924 -1.766517 -0.329818 7 1 0 5.078638 -0.115440 0.121064 8 1 0 4.993029 -1.411348 1.305529 9 8 0 3.247985 -2.440375 -0.960293 10 1 0 2.568242 0.387518 -0.000537 11 1 0 2.449611 -0.591645 1.430407 12 1 0 0.821303 -2.123801 0.216486 13 1 0 0.893581 -1.057667 -1.163421 14 6 0 -1.566812 -0.765961 0.211246 15 6 0 -1.808232 -1.776437 -0.719152 16 6 0 -3.107403 -2.216081 -0.972683 17 6 0 -4.182779 -1.650665 -0.302173 18 6 0 -3.953545 -0.636727 0.625600 19 6 0 -2.661018 -0.199857 0.876144 20 1 0 -2.487969 0.589660 1.597040 21 1 0 -4.785767 -0.183186 1.151290 22 1 0 -5.191736 -1.993122 -0.499044 23 1 0 -3.271108 -3.006209 -1.696012 24 1 0 -0.991460 -2.238692 -1.256619 25 6 0 -0.045265 1.231466 0.098801 26 6 0 0.274188 2.247997 0.997109 27 6 0 0.395571 3.565549 0.560441 28 6 0 0.199922 3.885753 -0.776992 29 6 0 -0.124806 2.876838 -1.679777 30 6 0 -0.248181 1.563955 -1.243754 31 1 0 -0.520607 0.793389 -1.955751 32 1 0 -0.289173 3.113398 -2.724527 33 1 0 0.294152 4.911113 -1.114299 34 1 0 0.643964 4.342855 1.273941 35 1 0 0.426122 2.006337 2.039635 36 8 0 -0.002819 -0.235254 1.977814 37 1 0 -0.275631 -1.103075 2.298556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4349460 0.2897494 0.2065531 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8633825791 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.00D-06 NBF= 621 NBsUse= 618 1.00D-06 EigRej= 8.71D-07 NBFU= 618 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002233 0.000634 0.000836 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -809.336549928 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0042 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 0.000591192 0.000798050 -0.000426163 2 6 -0.001062694 -0.000057507 0.000458833 3 6 0.000311667 0.001449819 0.000120921 4 6 0.000078390 -0.004912637 0.000163274 5 6 -0.000024455 0.001526352 -0.000087312 6 1 -0.000060709 0.000050653 -0.000034091 7 1 -0.000232312 -0.000008188 -0.000095060 8 1 0.000336856 0.000026152 0.000109532 9 8 -0.000084748 0.001633840 -0.000025572 10 1 -0.000086223 0.000017266 0.000254352 11 1 -0.000045296 -0.000147251 -0.000111807 12 1 0.000273725 -0.000140570 -0.000080284 13 1 -0.000306978 -0.000255687 0.000319782 14 6 0.000504935 -0.000973557 -0.000210861 15 6 0.000090823 0.000320115 -0.000025697 16 6 0.000206696 0.000085103 0.000141200 17 6 0.000080112 -0.000105374 -0.000098125 18 6 -0.000152503 0.000146935 -0.000080336 19 6 -0.000064883 0.000400933 -0.000031185 20 1 -0.000142535 -0.000102168 -0.000092390 21 1 0.000004861 0.000066423 0.000026317 22 1 -0.000012576 -0.000037141 0.000035712 23 1 -0.000032860 -0.000085996 -0.000007734 24 1 0.000243904 -0.000013109 0.000256378 25 6 -0.000671073 -0.000860916 0.000176926 26 6 0.000223158 0.000034266 0.000111453 27 6 0.000153463 -0.000142260 -0.000110848 28 6 0.000035889 0.000047589 -0.000047186 29 6 0.000066809 0.000122186 0.000002636 30 6 0.000123343 0.000125230 0.000167185 31 1 0.000031879 0.000024299 0.000060070 32 1 0.000007044 0.000025759 0.000011835 33 1 -0.000002126 -0.000002615 -0.000022006 34 1 -0.000006300 -0.000043878 -0.000020125 35 1 -0.000039990 -0.000095172 0.000012068 36 8 -0.000390451 0.001324991 -0.000550862 37 1 0.000053965 -0.000241936 -0.000270828 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912637 RMS 0.000601961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488628 RMS 0.000307832 Search for a local minimum. Step number 5 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.29D-04 DEPred=-3.95D-04 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 7.1352D-01 5.8210D-01 Trust test= 5.79D-01 RLast= 1.94D-01 DXMaxT set to 5.82D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00201 0.00255 0.00366 0.00438 0.00516 Eigenvalues --- 0.00559 0.00710 0.01361 0.01408 0.02045 Eigenvalues --- 0.02141 0.02149 0.02163 0.02173 0.02176 Eigenvalues --- 0.02189 0.02193 0.02198 0.02203 0.02208 Eigenvalues --- 0.02212 0.02215 0.02218 0.02220 0.02225 Eigenvalues --- 0.02815 0.03413 0.04073 0.04768 0.05255 Eigenvalues --- 0.05275 0.07189 0.07409 0.07459 0.08482 Eigenvalues --- 0.09651 0.09985 0.12402 0.13146 0.15892 Eigenvalues --- 0.15963 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16210 0.16442 0.17446 0.17640 Eigenvalues --- 0.21818 0.21903 0.21992 0.21999 0.22001 Eigenvalues --- 0.22054 0.23416 0.23703 0.24991 0.24997 Eigenvalues --- 0.25255 0.26398 0.28578 0.29340 0.29944 Eigenvalues --- 0.30552 0.30803 0.32623 0.34117 0.34322 Eigenvalues --- 0.34366 0.34490 0.34710 0.34804 0.34994 Eigenvalues --- 0.35433 0.35501 0.35518 0.35544 0.35552 Eigenvalues --- 0.35554 0.35572 0.35582 0.35868 0.36029 Eigenvalues --- 0.39437 0.42255 0.42385 0.42565 0.43059 Eigenvalues --- 0.46123 0.46357 0.46753 0.46849 0.47053 Eigenvalues --- 0.47091 0.47401 0.47438 0.54818 0.99000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.44860032D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57701 0.17518 0.61817 -0.37035 Iteration 1 RMS(Cart)= 0.02836750 RMS(Int)= 0.00031188 Iteration 2 RMS(Cart)= 0.00042313 RMS(Int)= 0.00001789 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91595 0.00099 -0.00218 0.00292 0.00073 2.91669 R2 2.90755 -0.00065 0.00043 -0.00195 -0.00152 2.90604 R3 2.89614 0.00049 0.00580 -0.00481 0.00099 2.89714 R4 2.72558 0.00092 0.00126 -0.00071 0.00055 2.72614 R5 2.87890 0.00029 0.00039 -0.00035 0.00004 2.87894 R6 2.06747 -0.00027 0.00040 -0.00087 -0.00047 2.06701 R7 2.06058 0.00047 -0.00018 0.00078 0.00060 2.06118 R8 2.86866 -0.00010 -0.00005 -0.00016 -0.00021 2.86845 R9 2.07146 -0.00012 -0.00036 0.00052 0.00016 2.07162 R10 2.06905 -0.00009 0.00050 -0.00085 -0.00035 2.06870 R11 2.86375 0.00006 -0.00009 0.00020 0.00011 2.86386 R12 2.29065 0.00005 -0.00009 0.00017 0.00008 2.29073 R13 2.05684 -0.00003 -0.00003 0.00002 -0.00001 2.05683 R14 2.06524 -0.00011 -0.00002 -0.00004 -0.00006 2.06519 R15 2.06803 0.00014 0.00004 0.00002 0.00007 2.06809 R16 2.63546 -0.00033 0.00011 -0.00078 -0.00067 2.63480 R17 2.64552 0.00024 -0.00026 0.00082 0.00056 2.64608 R18 2.63575 -0.00022 0.00012 -0.00039 -0.00027 2.63548 R19 2.04376 0.00026 0.00024 0.00008 0.00031 2.04408 R20 2.62237 0.00008 -0.00012 0.00026 0.00015 2.62252 R21 2.04781 0.00003 0.00002 -0.00002 0.00001 2.04781 R22 2.63302 -0.00001 0.00025 -0.00035 -0.00009 2.63293 R23 2.04757 -0.00001 0.00003 -0.00006 -0.00003 2.04753 R24 2.62138 0.00013 -0.00022 0.00046 0.00024 2.62162 R25 2.04810 -0.00002 -0.00001 0.00001 -0.00000 2.04810 R26 2.04665 -0.00007 -0.00024 0.00026 0.00002 2.04666 R27 2.63367 0.00030 0.00132 -0.00135 -0.00003 2.63364 R28 2.64168 -0.00026 0.00062 -0.00086 -0.00023 2.64145 R29 2.63300 0.00016 0.00056 -0.00054 0.00002 2.63302 R30 2.04260 -0.00010 -0.00131 0.00145 0.00014 2.04274 R31 2.62498 -0.00012 -0.00018 0.00007 -0.00012 2.62486 R32 2.04840 0.00000 -0.00003 0.00007 0.00004 2.04844 R33 2.63098 0.00004 -0.00070 0.00085 0.00015 2.63113 R34 2.04756 0.00001 0.00007 -0.00008 -0.00001 2.04755 R35 2.62461 0.00001 0.00030 -0.00038 -0.00008 2.62453 R36 2.04796 -0.00002 0.00011 -0.00016 -0.00005 2.04792 R37 2.04835 -0.00000 -0.00004 0.00004 0.00000 2.04836 R38 1.82279 -0.00027 0.00074 -0.00104 -0.00030 1.82249 A1 1.97002 -0.00070 -0.00570 0.00240 -0.00331 1.96671 A2 1.93001 -0.00060 -0.00268 0.00203 -0.00063 1.92938 A3 1.89213 0.00098 -0.00490 0.00703 0.00214 1.89427 A4 1.91724 0.00056 0.00454 -0.00689 -0.00237 1.91487 A5 1.89192 -0.00045 -0.00213 0.00328 0.00111 1.89303 A6 1.85856 0.00028 0.01180 -0.00824 0.00356 1.86212 A7 1.98255 0.00027 0.00071 -0.00106 -0.00035 1.98220 A8 1.89817 -0.00009 0.00008 0.00080 0.00088 1.89905 A9 1.91937 0.00003 -0.00228 0.00184 -0.00043 1.91894 A10 1.90427 0.00005 -0.00244 0.00509 0.00264 1.90691 A11 1.90374 -0.00031 0.00474 -0.00779 -0.00306 1.90068 A12 1.85109 0.00003 -0.00097 0.00140 0.00042 1.85150 A13 1.98186 0.00006 -0.00059 0.00101 0.00042 1.98229 A14 1.93932 0.00005 -0.00042 0.00011 -0.00031 1.93901 A15 1.93501 -0.00006 0.00161 -0.00203 -0.00043 1.93458 A16 1.87515 -0.00026 -0.00045 0.00003 -0.00042 1.87473 A17 1.89323 0.00018 0.00005 0.00059 0.00064 1.89387 A18 1.83207 0.00002 -0.00022 0.00030 0.00008 1.83216 A19 2.02960 -0.00007 -0.00018 0.00026 0.00009 2.02970 A20 2.13405 0.00012 -0.00047 0.00088 0.00042 2.13447 A21 2.11915 -0.00003 0.00035 -0.00053 -0.00017 2.11899 A22 1.91979 -0.00010 -0.00012 -0.00005 -0.00017 1.91962 A23 1.93840 -0.00042 -0.00016 -0.00044 -0.00060 1.93780 A24 1.91006 0.00057 0.00024 0.00062 0.00086 1.91092 A25 1.92220 0.00015 0.00009 -0.00012 -0.00003 1.92217 A26 1.90566 -0.00013 -0.00000 0.00000 0.00000 1.90566 A27 1.86677 -0.00006 -0.00004 0.00000 -0.00004 1.86673 A28 2.15882 -0.00149 -0.00240 0.00016 -0.00219 2.15663 A29 2.05911 0.00136 0.00245 -0.00090 0.00160 2.06071 A30 2.06524 0.00013 -0.00011 0.00067 0.00058 2.06581 A31 2.10702 0.00005 0.00045 -0.00077 -0.00033 2.10669 A32 2.10655 -0.00027 -0.00038 -0.00036 -0.00074 2.10581 A33 2.06962 0.00021 -0.00007 0.00111 0.00106 2.07067 A34 2.10082 -0.00001 -0.00047 0.00065 0.00018 2.10100 A35 2.08503 0.00002 0.00032 -0.00047 -0.00015 2.08489 A36 2.09732 -0.00001 0.00015 -0.00019 -0.00003 2.09729 A37 2.08374 0.00005 0.00001 0.00018 0.00019 2.08392 A38 2.10022 -0.00007 -0.00013 0.00007 -0.00007 2.10015 A39 2.09923 0.00002 0.00012 -0.00024 -0.00012 2.09911 A40 2.09756 -0.00005 0.00031 -0.00053 -0.00021 2.09735 A41 2.09574 0.00003 0.00002 -0.00008 -0.00007 2.09567 A42 2.08987 0.00002 -0.00033 0.00060 0.00027 2.09014 A43 2.11197 -0.00017 -0.00018 -0.00020 -0.00039 2.11158 A44 2.07834 0.00023 0.00060 -0.00056 0.00005 2.07839 A45 2.09287 -0.00006 -0.00043 0.00076 0.00034 2.09321 A46 2.12449 0.00011 0.00601 -0.00721 -0.00120 2.12329 A47 2.08853 -0.00004 -0.00346 0.00458 0.00111 2.08965 A48 2.07011 -0.00007 -0.00255 0.00261 0.00005 2.07016 A49 2.10329 0.00009 0.00059 -0.00040 0.00020 2.10349 A50 2.08383 -0.00004 0.00043 -0.00047 -0.00004 2.08379 A51 2.09606 -0.00005 -0.00102 0.00087 -0.00016 2.09591 A52 2.10303 -0.00013 0.00082 -0.00104 -0.00021 2.10281 A53 2.08492 0.00011 -0.00010 0.00021 0.00011 2.08503 A54 2.09524 0.00002 -0.00072 0.00082 0.00010 2.09534 A55 2.08304 -0.00002 -0.00066 0.00063 -0.00003 2.08301 A56 2.10090 0.00000 0.00066 -0.00081 -0.00015 2.10076 A57 2.09923 0.00001 -0.00000 0.00018 0.00018 2.09942 A58 2.09689 0.00015 -0.00021 0.00040 0.00019 2.09708 A59 2.09706 -0.00006 -0.00039 0.00045 0.00006 2.09711 A60 2.08922 -0.00009 0.00061 -0.00086 -0.00025 2.08897 A61 2.10999 -0.00003 0.00201 -0.00219 -0.00018 2.10980 A62 2.09237 -0.00001 -0.00136 0.00159 0.00022 2.09259 A63 2.08071 0.00004 -0.00065 0.00061 -0.00004 2.08067 A64 1.87774 0.00002 0.00278 -0.00192 0.00086 1.87860 D1 -3.05636 -0.00029 -0.00171 -0.03457 -0.03632 -3.09268 D2 -0.93224 -0.00010 -0.00430 -0.02819 -0.03254 -0.96478 D3 1.08777 -0.00010 -0.00667 -0.02505 -0.03177 1.05599 D4 1.07117 -0.00005 -0.00153 -0.02884 -0.03036 1.04081 D5 -3.08789 0.00013 -0.00412 -0.02246 -0.02657 -3.11447 D6 -1.06788 0.00014 -0.00649 -0.01932 -0.02581 -1.09370 D7 -0.96025 -0.00063 -0.01145 -0.02415 -0.03556 -0.99581 D8 1.16387 -0.00044 -0.01404 -0.01777 -0.03177 1.13209 D9 -3.09931 -0.00044 -0.01641 -0.01463 -0.03101 -3.13032 D10 -0.16791 0.00050 -0.02106 -0.00037 -0.02148 -0.18939 D11 2.97996 0.00029 -0.03255 0.01325 -0.01935 2.96061 D12 1.99479 -0.00036 -0.02525 -0.00118 -0.02642 1.96837 D13 -1.14052 -0.00058 -0.03674 0.01244 -0.02429 -1.16481 D14 -2.26414 0.00002 -0.00993 -0.01294 -0.02283 -2.28697 D15 0.88374 -0.00019 -0.02143 0.00068 -0.02071 0.86303 D16 -1.96779 -0.00067 -0.00365 -0.01139 -0.01507 -1.98285 D17 1.16276 -0.00078 -0.00458 -0.01361 -0.01820 1.14456 D18 2.12956 0.00026 0.00230 -0.01098 -0.00871 2.12085 D19 -1.02308 0.00015 0.00137 -0.01320 -0.01185 -1.03493 D20 0.08435 0.00034 -0.00412 -0.00670 -0.01078 0.07358 D21 -3.06828 0.00024 -0.00505 -0.00892 -0.01392 -3.08220 D22 -1.29074 0.00002 0.01291 -0.03324 -0.02037 -1.31111 D23 0.85343 -0.00051 0.00165 -0.02400 -0.02241 0.83102 D24 2.91539 0.00006 0.01201 -0.03481 -0.02271 2.89268 D25 3.07592 0.00022 -0.00115 0.00291 0.00176 3.07768 D26 -1.09107 -0.00003 -0.00247 0.00376 0.00129 -1.08978 D27 0.93929 -0.00001 -0.00201 0.00294 0.00094 0.94023 D28 0.95520 0.00011 0.00003 -0.00108 -0.00105 0.95415 D29 3.07140 -0.00014 -0.00129 -0.00023 -0.00152 3.06988 D30 -1.18143 -0.00012 -0.00082 -0.00105 -0.00187 -1.18330 D31 -1.05961 0.00022 -0.00004 -0.00126 -0.00131 -1.06092 D32 1.05659 -0.00004 -0.00136 -0.00042 -0.00178 1.05481 D33 3.08694 -0.00001 -0.00089 -0.00124 -0.00213 3.08481 D34 -3.08430 0.00048 0.00714 0.00687 0.01402 -3.07029 D35 0.08651 -0.00061 -0.00678 -0.01643 -0.02322 0.06329 D36 1.04713 0.00056 0.00839 0.00603 0.01443 1.06156 D37 -2.06525 -0.00053 -0.00552 -0.01727 -0.02280 -2.08805 D38 -0.92475 0.00058 0.00884 0.00539 0.01424 -0.91051 D39 2.24606 -0.00051 -0.00507 -0.01792 -0.02300 2.22307 D40 -2.97159 -0.00048 -0.00613 -0.01486 -0.02098 -2.99257 D41 -0.83906 -0.00064 -0.00621 -0.01534 -0.02154 -0.86059 D42 1.21803 -0.00061 -0.00620 -0.01522 -0.02141 1.19662 D43 0.14106 0.00060 0.00766 0.00826 0.01591 0.15696 D44 2.27359 0.00045 0.00759 0.00777 0.01535 2.28894 D45 -1.95251 0.00047 0.00759 0.00790 0.01548 -1.93703 D46 3.14081 -0.00009 -0.00907 0.01387 0.00476 -3.13762 D47 0.00358 -0.00013 -0.01249 0.01898 0.00645 0.01003 D48 -0.00708 0.00013 0.00243 0.00020 0.00263 -0.00445 D49 3.13887 0.00009 -0.00099 0.00531 0.00433 -3.13999 D50 -3.13970 0.00012 0.00788 -0.01128 -0.00345 3.14003 D51 0.00008 0.00015 0.00536 -0.00669 -0.00137 -0.00129 D52 0.00783 -0.00007 -0.00304 0.00160 -0.00143 0.00640 D53 -3.13558 -0.00005 -0.00556 0.00619 0.00065 -3.13492 D54 0.00207 -0.00008 -0.00055 -0.00088 -0.00144 0.00063 D55 -3.13596 -0.00010 -0.00225 0.00184 -0.00041 -3.13638 D56 3.13940 -0.00004 0.00280 -0.00589 -0.00311 3.13629 D57 0.00136 -0.00006 0.00110 -0.00317 -0.00208 -0.00072 D58 0.00238 -0.00004 -0.00079 -0.00021 -0.00100 0.00138 D59 -3.14082 0.00000 -0.00045 0.00061 0.00017 -3.14066 D60 3.14039 -0.00002 0.00092 -0.00295 -0.00203 3.13836 D61 -0.00281 0.00002 0.00126 -0.00212 -0.00087 -0.00368 D62 -0.00165 0.00010 0.00019 0.00199 0.00219 0.00054 D63 3.13520 0.00006 0.00214 -0.00178 0.00035 3.13554 D64 3.14155 0.00006 -0.00015 0.00117 0.00102 -3.14061 D65 -0.00479 0.00002 0.00180 -0.00261 -0.00082 -0.00561 D66 -0.00353 -0.00004 0.00176 -0.00271 -0.00097 -0.00450 D67 3.13989 -0.00007 0.00429 -0.00734 -0.00307 3.13682 D68 -3.14040 -0.00001 -0.00018 0.00105 0.00087 -3.13953 D69 0.00302 -0.00003 0.00235 -0.00358 -0.00123 0.00179 D70 3.12411 -0.00001 -0.00077 0.00048 -0.00027 3.12384 D71 -0.01928 -0.00006 -0.00186 0.00113 -0.00072 -0.02000 D72 -0.00655 0.00010 0.00016 0.00266 0.00283 -0.00373 D73 3.13324 0.00005 -0.00093 0.00331 0.00238 3.13562 D74 -3.12220 0.00003 0.00042 -0.00004 0.00041 -3.12179 D75 0.03599 0.00001 0.00088 -0.00040 0.00051 0.03650 D76 0.00869 -0.00008 -0.00038 -0.00225 -0.00264 0.00605 D77 -3.11630 -0.00009 0.00008 -0.00261 -0.00254 -3.11884 D78 0.00005 -0.00005 -0.00008 -0.00100 -0.00108 -0.00103 D79 3.14083 -0.00005 -0.00066 0.00000 -0.00066 3.14017 D80 -3.13973 -0.00000 0.00102 -0.00166 -0.00063 -3.14037 D81 0.00104 -0.00000 0.00044 -0.00066 -0.00021 0.00084 D82 0.00446 -0.00002 0.00022 -0.00113 -0.00091 0.00354 D83 3.14087 0.00000 -0.00024 0.00040 0.00017 3.14104 D84 -3.13632 -0.00002 0.00080 -0.00214 -0.00134 -3.13766 D85 0.00010 0.00000 0.00034 -0.00061 -0.00026 -0.00016 D86 -0.00234 0.00004 -0.00044 0.00155 0.00111 -0.00124 D87 3.13184 0.00004 -0.00007 0.00107 0.00100 3.13284 D88 -3.13876 0.00002 0.00001 0.00001 0.00003 -3.13873 D89 -0.00457 0.00002 0.00038 -0.00047 -0.00008 -0.00466 D90 -0.00430 0.00000 0.00051 0.00017 0.00069 -0.00361 D91 3.12080 0.00002 0.00005 0.00053 0.00059 3.12140 D92 -3.13852 0.00001 0.00015 0.00064 0.00080 -3.13773 D93 -0.01342 0.00002 -0.00031 0.00100 0.00070 -0.01271 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.113440 0.001800 NO RMS Displacement 0.028407 0.001200 NO Predicted change in Energy=-1.238437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022882 0.014890 0.004713 2 6 0 0.011092 0.047487 1.547768 3 6 0 1.401819 0.009611 2.168576 4 6 0 1.394754 0.130343 3.681667 5 6 0 2.750259 0.196242 4.356184 6 1 0 2.632076 0.129045 5.436085 7 1 0 3.405217 -0.602389 3.999053 8 1 0 3.236899 1.143992 4.105915 9 8 0 0.367079 0.180616 4.322600 10 1 0 1.921351 -0.922150 1.916219 11 1 0 2.032833 0.805081 1.759387 12 1 0 -0.506592 0.952896 1.877408 13 1 0 -0.570852 -0.790638 1.933227 14 6 0 -1.386221 0.123172 -0.601552 15 6 0 -2.557709 0.019284 0.147331 16 6 0 -3.806199 0.122132 -0.465621 17 6 0 -3.901005 0.329321 -1.834568 18 6 0 -2.736773 0.432248 -2.593000 19 6 0 -1.495436 0.327509 -1.982495 20 1 0 -0.592959 0.403668 -2.576403 21 1 0 -2.798153 0.588442 -3.663736 22 1 0 -4.871371 0.409971 -2.309833 23 1 0 -4.703633 0.043202 0.136619 24 1 0 -2.516520 -0.137217 1.216835 25 6 0 0.706984 -1.260395 -0.501298 26 6 0 1.915076 -1.216462 -1.194755 27 6 0 2.526806 -2.391847 -1.625613 28 6 0 1.942064 -3.625421 -1.369229 29 6 0 0.733614 -3.677645 -0.679649 30 6 0 0.122776 -2.505684 -0.252720 31 1 0 -0.827150 -2.562897 0.266221 32 1 0 0.261766 -4.632519 -0.479639 33 1 0 2.419175 -4.538228 -1.705614 34 1 0 3.465652 -2.337644 -2.164740 35 1 0 2.375209 -0.259822 -1.398758 36 8 0 0.811609 1.125011 -0.471377 37 1 0 0.285426 1.925725 -0.361387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543444 0.000000 3 C 2.565891 1.523469 0.000000 4 C 3.926239 2.544585 1.517916 0.000000 5 C 5.138752 3.925858 2.576577 1.515490 0.000000 6 H 6.026667 4.689906 3.493481 2.146846 1.088425 7 H 5.270291 4.236888 2.781869 2.163236 1.092851 8 H 5.331475 4.260548 2.899590 2.144987 1.094387 9 O 4.334753 2.800740 2.395777 1.212204 2.383468 10 H 2.852382 2.173716 1.096256 2.121758 2.809149 11 H 2.782658 2.169370 1.094708 2.134847 2.762017 12 H 2.160366 1.093812 2.148627 2.747192 4.162203 13 H 2.172685 1.090730 2.141780 2.787267 4.227817 14 C 1.537808 2.564720 3.931879 5.106842 6.457163 15 C 2.584533 2.925878 4.445603 5.303379 6.776451 16 C 3.859349 4.316366 5.837388 6.652066 8.138946 17 C 4.344965 5.179202 6.651866 7.649413 9.087488 18 C 3.812873 4.984452 6.322908 7.518784 8.857448 19 C 2.520321 3.848479 5.072133 6.361981 7.630334 20 H 2.681897 4.183363 5.162291 6.571845 7.699408 21 H 4.663123 5.945104 7.210455 8.470258 9.760011 22 H 5.428345 6.233051 7.718118 8.674133 10.127720 23 H 4.728440 4.921381 6.434790 7.054452 8.566718 24 H 2.817967 2.555867 4.034941 4.630880 6.140494 25 C 1.533099 2.528535 3.037094 4.461432 5.467348 26 C 2.556433 3.569895 3.616447 5.085677 5.788453 27 C 3.836663 4.727527 4.629090 5.984163 6.521505 28 C 4.338530 5.072256 5.101117 6.317980 6.930991 29 C 3.822082 4.400004 4.706883 5.827432 6.665844 30 C 2.535654 3.126166 3.718244 4.903669 5.953660 31 H 2.726889 3.026403 3.899365 4.884227 6.094136 32 H 4.678683 5.106435 5.464626 6.425340 7.272876 33 H 5.422022 6.116546 6.060298 7.201930 7.698715 34 H 4.700384 5.604065 5.342906 6.675332 7.032412 35 H 2.752933 3.790185 3.707554 5.188857 5.785155 36 O 1.442609 2.424630 2.926058 4.310128 5.284536 37 H 1.963224 2.692194 3.364303 4.560734 5.596605 6 7 8 9 10 6 H 0.000000 7 H 1.788240 0.000000 8 H 1.779124 1.757725 0.000000 9 O 2.524425 3.154054 3.034949 0.000000 10 H 3.741604 2.577267 3.285480 3.069613 0.000000 11 H 3.786056 2.980019 2.659103 3.120056 1.737915 12 H 4.816031 4.714079 4.360790 2.709000 3.067933 13 H 4.834726 4.484663 4.791903 2.744477 2.495729 14 C 7.252572 6.682057 6.676493 5.227297 4.286245 15 C 7.410589 7.125919 7.107238 5.100322 4.906857 16 C 8.733932 8.512506 8.458627 6.351907 6.290351 17 C 9.776689 9.395749 9.322162 7.493289 7.038069 18 C 9.663471 9.069161 9.003710 7.584375 6.623109 19 C 8.491823 7.788454 7.754377 6.576074 5.332546 20 H 8.641541 7.761068 7.737523 6.969050 5.316314 21 H 10.606845 9.930670 9.853829 8.600382 7.462674 22 H 10.787950 10.456042 10.365551 8.454769 8.110187 23 H 9.050102 9.004923 8.945339 6.576735 6.927431 24 H 6.661907 6.559275 6.564306 4.249934 4.560697 25 C 6.394453 5.288345 5.779961 5.045992 2.726442 26 C 6.803861 5.438130 5.951140 5.898248 3.124871 27 C 7.498903 5.967465 6.771765 6.831048 3.882159 28 C 7.802847 6.332298 7.375710 7.025910 4.254676 29 C 7.449648 6.203622 7.239907 6.327956 3.967620 30 C 6.752843 5.698642 6.481944 5.311257 3.232143 31 H 6.777926 5.974157 6.708261 5.040561 3.601222 32 H 7.955291 6.795728 7.952786 6.799916 4.718178 33 H 8.534203 7.000453 8.168853 7.925778 5.142132 34 H 8.034422 6.403680 7.176018 7.617635 4.587234 35 H 6.850714 5.505873 5.745836 6.079515 3.410826 36 O 6.261322 5.449354 5.180154 4.906292 3.335117 37 H 6.507343 5.927723 5.411015 4.999181 3.996765 11 12 13 14 15 11 H 0.000000 12 H 2.546460 0.000000 13 H 3.058711 1.745611 0.000000 14 C 4.210577 2.758157 2.815134 0.000000 15 C 4.928415 2.841105 2.791594 1.394275 0.000000 16 C 6.285807 4.131266 4.129781 2.423793 1.394638 17 C 6.953653 5.068496 5.151748 2.808375 2.414227 18 C 6.467721 5.022880 5.164629 2.425981 2.777052 19 C 5.165117 4.033332 4.175881 1.400244 2.399913 20 H 5.084780 4.488378 4.665150 2.146620 3.380343 21 H 7.266059 6.007358 6.179703 3.403968 3.860827 22 H 8.023883 6.072812 6.159503 3.891883 3.397546 23 H 6.970926 4.633901 4.582899 3.399488 2.146084 24 H 4.677488 2.380024 2.173890 2.156828 1.081678 25 C 3.336879 3.468380 2.789345 2.511137 3.566023 26 C 3.581544 4.473117 4.018139 3.611795 4.830535 27 C 4.682156 5.714890 4.982439 4.762961 5.899931 28 C 5.424558 6.123525 5.025630 5.071366 5.985966 29 C 5.266090 5.433099 4.106527 4.352701 5.018365 30 C 4.319497 4.110392 2.863716 3.051170 3.704120 31 H 4.663938 3.880654 2.446527 2.877595 3.110728 32 H 6.141450 6.110884 4.612508 5.034612 5.475564 33 H 6.380160 7.179875 6.018792 6.117895 6.998121 34 H 5.227663 6.553269 5.956503 5.660375 6.868891 35 H 3.350391 4.528656 4.479193 3.864010 5.177062 36 O 2.563211 2.698901 3.370910 2.418901 3.599686 37 H 2.967652 2.566299 3.657471 2.470077 3.460741 16 17 18 19 20 16 C 0.000000 17 C 1.387779 0.000000 18 C 2.401163 1.393288 0.000000 19 C 2.771770 2.410114 1.387301 0.000000 20 H 3.854812 3.391020 2.144069 1.083048 0.000000 21 H 3.385490 2.151577 1.083808 2.142832 2.465627 22 H 2.149083 1.083509 2.153414 3.392770 4.286714 23 H 1.083656 2.147476 3.386844 3.855386 4.938427 24 H 2.135695 3.383122 3.858451 3.390323 4.287341 25 C 4.720325 5.053550 4.370322 3.092901 2.960577 26 C 5.920849 6.051909 5.129623 3.825698 3.289986 27 C 6.911774 6.983207 6.051167 4.868336 4.295561 28 C 6.921213 7.070926 6.312988 5.274292 4.910924 29 C 5.924020 6.234526 5.709266 4.765221 4.691971 30 C 4.731552 5.170137 4.720739 3.692927 3.791584 31 H 4.076727 4.714534 4.559901 3.722603 4.115321 32 H 6.257415 6.616975 6.253751 5.472496 5.521789 33 H 7.874758 7.978367 7.216432 6.251099 5.852654 34 H 7.862399 7.841515 6.806305 5.634594 4.914934 35 H 6.263101 6.318851 5.295048 3.958231 3.261454 36 O 4.725458 4.969924 4.191923 2.870878 2.631403 37 H 4.472718 4.716458 4.042803 2.890286 2.827457 21 22 23 24 25 21 H 0.000000 22 H 2.482568 0.000000 23 H 4.286121 2.479471 0.000000 24 H 4.942253 4.275760 2.445993 0.000000 25 C 5.070029 6.097456 5.601881 3.821581 0.000000 26 C 5.618546 7.067145 6.867796 5.159416 1.393664 27 C 6.433604 7.940490 7.830337 6.212729 2.419922 28 C 6.744706 7.974461 7.738971 6.223686 2.805723 29 C 6.291077 7.126147 6.638874 5.166687 2.423968 30 C 5.453482 6.137937 5.471986 3.838634 1.397796 31 H 5.409284 5.641784 4.672866 3.105086 2.153871 32 H 6.838129 7.424649 6.848163 5.550192 3.401457 33 H 7.572153 8.831864 8.667048 7.229847 3.889238 34 H 7.074194 8.779317 8.814868 7.215491 3.396728 35 H 5.710809 7.334276 7.249773 5.548456 2.142325 36 O 4.848653 6.015602 5.653129 3.939508 2.387886 37 H 4.711931 5.717212 5.355615 3.820656 3.216931 26 27 28 29 30 26 C 0.000000 27 C 1.393336 0.000000 28 C 2.415421 1.389014 0.000000 29 C 2.778239 2.400763 1.392336 0.000000 30 C 2.400388 2.770767 2.410438 1.388843 0.000000 31 H 3.386316 3.854518 3.387064 2.138532 1.083943 32 H 3.861900 3.385893 2.151515 1.083710 2.143417 33 H 3.398415 2.150567 1.083516 2.152748 3.393462 34 H 2.145276 1.083987 2.147680 3.386021 3.854721 35 H 1.080971 2.149413 3.393486 3.859206 3.380939 36 O 2.687640 4.079516 4.964944 4.807803 3.701925 37 H 3.636426 5.026279 5.880087 5.630268 4.435724 31 32 33 34 35 31 H 0.000000 32 H 2.454665 0.000000 33 H 4.281202 2.483207 0.000000 34 H 4.938467 4.286130 2.479614 0.000000 35 H 4.281519 4.942863 4.289622 2.468428 0.000000 36 O 4.102468 5.783731 6.014972 4.679893 2.285310 37 H 4.666845 6.559353 6.938481 5.616247 3.196865 36 37 36 O 0.000000 37 H 0.964422 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.170019 -0.231625 0.558326 2 6 0 0.953497 -1.094895 -0.053800 3 6 0 2.353881 -0.633128 0.329151 4 6 0 3.455812 -1.533014 -0.200021 5 6 0 4.868426 -1.185293 0.224621 6 1 0 5.582989 -1.793992 -0.326337 7 1 0 5.076013 -0.124315 0.064757 8 1 0 4.984805 -1.375370 1.296073 9 8 0 3.227418 -2.484182 -0.915949 10 1 0 2.550716 0.379483 -0.041866 11 1 0 2.456403 -0.560832 1.416647 12 1 0 0.815475 -2.131765 0.266004 13 1 0 0.868203 -1.100156 -1.141177 14 6 0 -1.574432 -0.755829 0.215270 15 6 0 -1.816269 -1.748519 -0.733458 16 6 0 -3.116450 -2.176251 -1.001018 17 6 0 -4.192109 -1.617639 -0.325117 18 6 0 -3.962174 -0.623210 0.623299 19 6 0 -2.668581 -0.196944 0.886963 20 1 0 -2.494627 0.579439 1.621784 21 1 0 -4.794659 -0.175484 1.153533 22 1 0 -5.201837 -1.951154 -0.532985 23 1 0 -3.280780 -2.952596 -1.738984 24 1 0 -0.998376 -2.206626 -1.273104 25 6 0 -0.036800 1.226334 0.103354 26 6 0 0.272454 2.247113 1.000390 27 6 0 0.408562 3.561161 0.557515 28 6 0 0.239189 3.873242 -0.785347 29 6 0 -0.072891 2.859584 -1.687403 30 6 0 -0.211167 1.550319 -1.245150 31 1 0 -0.472937 0.776214 -1.957310 32 1 0 -0.215896 3.089618 -2.736718 33 1 0 0.344968 4.895834 -1.127578 34 1 0 0.648095 4.341929 1.270294 35 1 0 0.404525 2.011610 2.047096 36 8 0 -0.019591 -0.233351 1.993070 37 1 0 -0.321270 -1.090015 2.317456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4361418 0.2896766 0.2071098 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1376.2963277333 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.08D-06 NBF= 621 NBsUse= 618 1.00D-06 EigRej= 9.25D-07 NBFU= 618 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.000746 0.001562 0.003146 Ang= 0.41 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) = -809.336648871 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0042 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 -0.000012940 0.000597248 -0.000180262 2 6 -0.000457437 -0.000739308 0.000426532 3 6 0.000296554 0.000111528 0.000192590 4 6 -0.000032482 0.000370640 -0.000080701 5 6 0.000007852 -0.000075110 -0.000001128 6 1 -0.000007838 -0.000007712 -0.000007274 7 1 0.000017761 -0.000022890 0.000012904 8 1 -0.000002721 -0.000019173 -0.000034137 9 8 0.000024153 -0.000135683 -0.000001401 10 1 -0.000137401 0.000099135 0.000001450 11 1 0.000091442 0.000110543 0.000134124 12 1 0.000167802 -0.000113309 -0.000143023 13 1 -0.000087102 -0.000053017 0.000211796 14 6 0.000502568 -0.000617990 -0.000625421 15 6 -0.000254978 0.000396554 0.000002298 16 6 0.000128980 0.000153105 0.000187736 17 6 0.000058964 -0.000006597 -0.000091877 18 6 -0.000127045 -0.000021286 -0.000013714 19 6 -0.000102161 0.000199194 0.000148011 20 1 -0.000158893 -0.000061852 -0.000091719 21 1 0.000023222 0.000085827 0.000031184 22 1 -0.000023441 -0.000038736 0.000036913 23 1 -0.000051361 -0.000085454 -0.000029231 24 1 0.000025288 -0.000009608 0.000009509 25 6 -0.000179893 -0.000285021 0.000207490 26 6 0.000179316 0.000056823 -0.000112415 27 6 0.000127754 -0.000074830 -0.000081649 28 6 0.000021533 -0.000009237 0.000035566 29 6 0.000107903 0.000075625 -0.000075909 30 6 -0.000063296 0.000182107 0.000052902 31 1 0.000035693 -0.000003580 0.000001228 32 1 0.000016952 -0.000000671 0.000013049 33 1 -0.000028559 -0.000020064 -0.000018663 34 1 -0.000021120 -0.000043603 -0.000012382 35 1 -0.000075391 -0.000106471 0.000045870 36 8 -0.000012014 0.000361514 -0.000140013 37 1 0.000002336 -0.000248642 -0.000010235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739308 RMS 0.000186040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788099 RMS 0.000130357 Search for a local minimum. Step number 6 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -9.89D-05 DEPred=-1.24D-04 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 9.7897D-01 4.1436D-01 Trust test= 7.99D-01 RLast= 1.38D-01 DXMaxT set to 5.82D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00201 0.00263 0.00433 0.00499 0.00546 Eigenvalues --- 0.00559 0.00720 0.01390 0.01443 0.02055 Eigenvalues --- 0.02132 0.02150 0.02163 0.02173 0.02176 Eigenvalues --- 0.02189 0.02190 0.02199 0.02208 0.02209 Eigenvalues --- 0.02212 0.02216 0.02216 0.02220 0.02226 Eigenvalues --- 0.02855 0.03630 0.04073 0.04768 0.05253 Eigenvalues --- 0.05334 0.07193 0.07335 0.07406 0.08472 Eigenvalues --- 0.09657 0.09993 0.12365 0.13210 0.15944 Eigenvalues --- 0.15965 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16014 0.16253 0.16447 0.17493 0.17514 Eigenvalues --- 0.21840 0.21905 0.21997 0.22000 0.22007 Eigenvalues --- 0.22022 0.23559 0.23692 0.24866 0.25000 Eigenvalues --- 0.25012 0.26321 0.28665 0.28934 0.29939 Eigenvalues --- 0.30549 0.30802 0.32720 0.34135 0.34326 Eigenvalues --- 0.34392 0.34490 0.34687 0.34723 0.34994 Eigenvalues --- 0.35437 0.35502 0.35518 0.35543 0.35552 Eigenvalues --- 0.35554 0.35572 0.35582 0.35873 0.36084 Eigenvalues --- 0.39430 0.42204 0.42377 0.42594 0.43124 Eigenvalues --- 0.46167 0.46351 0.46776 0.46846 0.47061 Eigenvalues --- 0.47071 0.47394 0.47468 0.54754 0.99001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.38602931D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.77235 0.16970 0.08040 -0.11850 0.09606 Iteration 1 RMS(Cart)= 0.01634779 RMS(Int)= 0.00007345 Iteration 2 RMS(Cart)= 0.00011747 RMS(Int)= 0.00001132 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91669 0.00070 0.00059 0.00201 0.00260 2.91928 R2 2.90604 0.00015 0.00036 -0.00019 0.00017 2.90621 R3 2.89714 0.00023 -0.00139 0.00144 0.00005 2.89719 R4 2.72614 0.00013 -0.00014 0.00074 0.00060 2.72674 R5 2.87894 0.00031 0.00008 0.00082 0.00090 2.87984 R6 2.06701 -0.00022 0.00001 -0.00052 -0.00052 2.06649 R7 2.06118 0.00016 -0.00006 0.00057 0.00050 2.06169 R8 2.86845 -0.00010 0.00008 -0.00027 -0.00019 2.86826 R9 2.07162 -0.00015 -0.00006 -0.00027 -0.00032 2.07130 R10 2.06870 0.00008 0.00003 0.00005 0.00007 2.06877 R11 2.86386 -0.00001 -0.00001 0.00002 0.00001 2.86387 R12 2.29073 -0.00003 -0.00002 -0.00000 -0.00002 2.29071 R13 2.05683 -0.00001 -0.00000 -0.00002 -0.00002 2.05681 R14 2.06519 0.00002 -0.00000 0.00004 0.00004 2.06523 R15 2.06809 -0.00001 0.00001 -0.00001 -0.00000 2.06809 R16 2.63480 0.00019 0.00023 0.00006 0.00029 2.63509 R17 2.64608 0.00006 -0.00016 0.00024 0.00008 2.64616 R18 2.63548 -0.00015 0.00002 -0.00032 -0.00030 2.63518 R19 2.04408 0.00001 -0.00010 0.00021 0.00011 2.04418 R20 2.62252 -0.00003 -0.00002 -0.00002 -0.00005 2.62248 R21 2.04781 0.00003 0.00001 0.00007 0.00008 2.04789 R22 2.63293 -0.00007 -0.00002 -0.00007 -0.00010 2.63283 R23 2.04753 0.00000 0.00001 -0.00000 0.00001 2.04754 R24 2.62162 0.00010 -0.00001 0.00020 0.00019 2.62181 R25 2.04810 -0.00002 -0.00001 -0.00004 -0.00005 2.04805 R26 2.04666 -0.00009 0.00003 -0.00022 -0.00020 2.04647 R27 2.63364 0.00027 -0.00015 0.00060 0.00045 2.63409 R28 2.64145 -0.00018 -0.00009 -0.00032 -0.00041 2.64105 R29 2.63302 0.00014 -0.00006 0.00031 0.00025 2.63327 R30 2.04274 -0.00014 0.00016 -0.00039 -0.00024 2.04250 R31 2.62486 -0.00005 0.00006 -0.00014 -0.00008 2.62478 R32 2.04844 -0.00001 -0.00001 -0.00002 -0.00004 2.04840 R33 2.63113 -0.00003 0.00008 -0.00009 -0.00002 2.63112 R34 2.04755 0.00001 -0.00000 0.00003 0.00002 2.04757 R35 2.62453 0.00006 -0.00002 0.00009 0.00006 2.62460 R36 2.04792 -0.00000 -0.00001 -0.00001 -0.00002 2.04789 R37 2.04836 -0.00003 0.00001 -0.00006 -0.00005 2.04830 R38 1.82249 -0.00021 -0.00008 -0.00028 -0.00036 1.82214 A1 1.96671 -0.00013 0.00159 -0.00333 -0.00173 1.96498 A2 1.92938 -0.00020 0.00012 -0.00157 -0.00146 1.92792 A3 1.89427 0.00024 0.00092 0.00244 0.00335 1.89762 A4 1.91487 0.00024 0.00037 0.00073 0.00111 1.91598 A5 1.89303 -0.00020 -0.00055 -0.00117 -0.00171 1.89132 A6 1.86212 0.00006 -0.00272 0.00330 0.00058 1.86270 A7 1.98220 0.00021 0.00029 0.00085 0.00114 1.98334 A8 1.89905 -0.00014 -0.00034 -0.00120 -0.00154 1.89751 A9 1.91894 0.00007 0.00058 0.00135 0.00192 1.92086 A10 1.90691 -0.00016 -0.00074 -0.00138 -0.00212 1.90479 A11 1.90068 -0.00003 0.00016 0.00055 0.00072 1.90140 A12 1.85150 0.00003 0.00001 -0.00027 -0.00026 1.85125 A13 1.98229 0.00004 -0.00010 0.00010 -0.00000 1.98228 A14 1.93901 -0.00011 0.00011 -0.00083 -0.00072 1.93829 A15 1.93458 0.00013 0.00010 0.00106 0.00116 1.93574 A16 1.87473 0.00004 -0.00020 -0.00003 -0.00024 1.87449 A17 1.89387 -0.00014 0.00004 -0.00064 -0.00060 1.89327 A18 1.83216 0.00003 0.00007 0.00032 0.00039 1.83255 A19 2.02970 -0.00007 -0.00011 -0.00021 -0.00024 2.02945 A20 2.13447 0.00004 -0.00009 0.00020 0.00019 2.13466 A21 2.11899 0.00003 -0.00005 0.00004 0.00007 2.11905 A22 1.91962 -0.00001 0.00002 -0.00009 -0.00007 1.91955 A23 1.93780 0.00002 -0.00003 -0.00003 -0.00006 1.93774 A24 1.91092 -0.00002 0.00001 0.00009 0.00010 1.91101 A25 1.92217 -0.00001 0.00002 -0.00008 -0.00006 1.92211 A26 1.90566 0.00003 -0.00002 0.00017 0.00016 1.90582 A27 1.86673 -0.00000 -0.00000 -0.00005 -0.00005 1.86668 A28 2.15663 -0.00057 0.00066 -0.00293 -0.00228 2.15435 A29 2.06071 0.00079 -0.00043 0.00334 0.00289 2.06360 A30 2.06581 -0.00021 -0.00025 -0.00033 -0.00059 2.06522 A31 2.10669 0.00018 0.00012 0.00048 0.00061 2.10730 A32 2.10581 -0.00011 0.00020 -0.00072 -0.00051 2.10530 A33 2.07067 -0.00006 -0.00033 0.00024 -0.00009 2.07058 A34 2.10100 -0.00002 -0.00002 -0.00017 -0.00019 2.10081 A35 2.08489 0.00006 0.00004 0.00027 0.00031 2.08520 A36 2.09729 -0.00003 -0.00002 -0.00010 -0.00012 2.09717 A37 2.08392 -0.00002 -0.00007 -0.00002 -0.00009 2.08383 A38 2.10015 -0.00004 0.00000 -0.00022 -0.00022 2.09993 A39 2.09911 0.00006 0.00007 0.00024 0.00031 2.09942 A40 2.09735 0.00006 0.00003 0.00016 0.00019 2.09754 A41 2.09567 -0.00000 0.00005 -0.00000 0.00005 2.09573 A42 2.09014 -0.00005 -0.00008 -0.00016 -0.00024 2.08991 A43 2.11158 0.00002 0.00018 -0.00010 0.00008 2.11166 A44 2.07839 0.00015 0.00011 0.00079 0.00090 2.07929 A45 2.09321 -0.00017 -0.00030 -0.00069 -0.00098 2.09223 A46 2.12329 0.00015 -0.00053 0.00083 0.00031 2.12360 A47 2.08965 -0.00009 0.00010 -0.00042 -0.00032 2.08933 A48 2.07016 -0.00007 0.00043 -0.00043 0.00000 2.07017 A49 2.10349 0.00006 -0.00012 0.00038 0.00026 2.10375 A50 2.08379 -0.00006 -0.00013 -0.00020 -0.00034 2.08346 A51 2.09591 -0.00000 0.00026 -0.00018 0.00007 2.09598 A52 2.10281 -0.00009 -0.00015 -0.00023 -0.00038 2.10243 A53 2.08503 0.00009 0.00006 0.00036 0.00043 2.08546 A54 2.09534 -0.00000 0.00009 -0.00013 -0.00005 2.09530 A55 2.08301 -0.00002 0.00014 -0.00016 -0.00002 2.08298 A56 2.10076 0.00003 -0.00005 0.00018 0.00013 2.10089 A57 2.09942 -0.00002 -0.00009 -0.00002 -0.00011 2.09930 A58 2.09708 0.00014 0.00004 0.00042 0.00046 2.09754 A59 2.09711 -0.00007 0.00001 -0.00025 -0.00024 2.09687 A60 2.08897 -0.00006 -0.00005 -0.00018 -0.00022 2.08874 A61 2.10980 -0.00003 -0.00035 0.00002 -0.00032 2.10948 A62 2.09259 0.00002 0.00013 -0.00002 0.00012 2.09271 A63 2.08067 0.00001 0.00022 -0.00000 0.00021 2.08089 A64 1.87860 -0.00024 -0.00090 -0.00058 -0.00147 1.87712 D1 -3.09268 0.00027 0.00860 0.00424 0.01284 -3.07984 D2 -0.96478 0.00010 0.00759 0.00217 0.00978 -0.95500 D3 1.05599 0.00010 0.00774 0.00191 0.00966 1.06566 D4 1.04081 0.00019 0.00687 0.00686 0.01373 1.05454 D5 -3.11447 0.00003 0.00587 0.00479 0.01066 -3.10381 D6 -1.09370 0.00003 0.00601 0.00453 0.01054 -1.08315 D7 -0.99581 0.00009 0.00957 0.00232 0.01188 -0.98393 D8 1.13209 -0.00007 0.00857 0.00026 0.00882 1.14091 D9 -3.13032 -0.00007 0.00871 -0.00000 0.00870 -3.12162 D10 -0.18939 0.00025 0.01519 0.01102 0.02622 -0.16316 D11 2.96061 0.00004 0.01368 -0.00138 0.01231 2.97292 D12 1.96837 0.00008 0.01677 0.00716 0.02393 1.99230 D13 -1.16481 -0.00014 0.01525 -0.00524 0.01001 -1.15480 D14 -2.28697 0.00017 0.01342 0.01085 0.02427 -2.26270 D15 0.86303 -0.00004 0.01191 -0.00155 0.01035 0.87338 D16 -1.98285 -0.00015 0.00447 -0.01643 -0.01195 -1.99480 D17 1.14456 -0.00015 0.00505 -0.01791 -0.01286 1.13170 D18 2.12085 -0.00001 0.00208 -0.01160 -0.00951 2.11134 D19 -1.03493 -0.00001 0.00266 -0.01308 -0.01041 -1.04534 D20 0.07358 0.00006 0.00405 -0.01244 -0.00839 0.06518 D21 -3.08220 0.00007 0.00463 -0.01392 -0.00930 -3.09149 D22 -1.31111 -0.00000 0.00846 -0.00573 0.00274 -1.30836 D23 0.83102 -0.00014 0.01064 -0.00902 0.00164 0.83266 D24 2.89268 0.00008 0.00938 -0.00699 0.00237 2.89505 D25 3.07768 -0.00013 0.00091 0.00055 0.00146 3.07914 D26 -1.08978 -0.00013 0.00065 -0.00003 0.00062 -1.08916 D27 0.94023 -0.00007 0.00086 0.00051 0.00138 0.94161 D28 0.95415 0.00002 0.00169 0.00252 0.00421 0.95836 D29 3.06988 0.00002 0.00143 0.00193 0.00336 3.07324 D30 -1.18330 0.00008 0.00164 0.00248 0.00412 -1.17918 D31 -1.06092 0.00008 0.00198 0.00329 0.00527 -1.05565 D32 1.05481 0.00009 0.00172 0.00270 0.00443 1.05923 D33 3.08481 0.00014 0.00193 0.00325 0.00519 3.09000 D34 -3.07029 -0.00011 0.00280 -0.00564 -0.00283 -3.07312 D35 0.06329 -0.00002 0.00118 -0.00196 -0.00078 0.06251 D36 1.06156 -0.00003 0.00288 -0.00462 -0.00174 1.05982 D37 -2.08805 0.00005 0.00126 -0.00095 0.00031 -2.08774 D38 -0.91051 -0.00002 0.00289 -0.00467 -0.00179 -0.91230 D39 2.22307 0.00006 0.00126 -0.00100 0.00026 2.22333 D40 -2.99257 0.00003 -0.00024 -0.00048 -0.00072 -2.99329 D41 -0.86059 0.00003 -0.00021 -0.00067 -0.00089 -0.86148 D42 1.19662 0.00002 -0.00024 -0.00069 -0.00093 1.19569 D43 0.15696 -0.00005 0.00138 -0.00412 -0.00275 0.15422 D44 2.28894 -0.00006 0.00140 -0.00431 -0.00291 2.28602 D45 -1.93703 -0.00006 0.00138 -0.00433 -0.00295 -1.93999 D46 -3.13762 -0.00014 -0.00215 -0.00677 -0.00890 3.13667 D47 0.01003 -0.00016 -0.00280 -0.00764 -0.01042 -0.00039 D48 -0.00445 0.00008 -0.00064 0.00568 0.00505 0.00060 D49 -3.13999 0.00006 -0.00128 0.00481 0.00352 -3.13647 D50 3.14003 0.00014 0.00204 0.00706 0.00912 -3.13404 D51 -0.00129 0.00015 0.00184 0.00778 0.00964 0.00835 D52 0.00640 -0.00006 0.00061 -0.00467 -0.00407 0.00233 D53 -3.13492 -0.00005 0.00041 -0.00395 -0.00355 -3.13847 D54 0.00063 -0.00004 0.00012 -0.00262 -0.00250 -0.00187 D55 -3.13638 -0.00007 -0.00017 -0.00336 -0.00354 -3.13991 D56 3.13629 -0.00002 0.00076 -0.00177 -0.00100 3.13529 D57 -0.00072 -0.00006 0.00046 -0.00251 -0.00204 -0.00276 D58 0.00138 -0.00002 0.00044 -0.00160 -0.00116 0.00022 D59 -3.14066 -0.00001 0.00006 -0.00010 -0.00004 -3.14070 D60 3.13836 0.00001 0.00073 -0.00085 -0.00012 3.13824 D61 -0.00368 0.00002 0.00035 0.00065 0.00100 -0.00268 D62 0.00054 0.00004 -0.00047 0.00262 0.00215 0.00268 D63 3.13554 0.00006 -0.00013 0.00313 0.00300 3.13855 D64 -3.14061 0.00003 -0.00009 0.00112 0.00103 -3.13958 D65 -0.00561 0.00005 0.00024 0.00164 0.00188 -0.00372 D66 -0.00450 -0.00000 -0.00006 0.00056 0.00050 -0.00400 D67 3.13682 -0.00001 0.00014 -0.00017 -0.00002 3.13679 D68 -3.13953 -0.00002 -0.00039 0.00004 -0.00035 -3.13988 D69 0.00179 -0.00003 -0.00019 -0.00069 -0.00088 0.00091 D70 3.12384 0.00002 -0.00002 0.00018 0.00015 3.12399 D71 -0.02000 0.00000 0.00014 -0.00073 -0.00060 -0.02060 D72 -0.00373 0.00001 -0.00059 0.00164 0.00105 -0.00268 D73 3.13562 0.00000 -0.00043 0.00073 0.00030 3.13592 D74 -3.12179 -0.00001 0.00016 0.00024 0.00039 -3.12139 D75 0.03650 -0.00002 -0.00007 -0.00003 -0.00010 0.03640 D76 0.00605 -0.00000 0.00071 -0.00119 -0.00048 0.00557 D77 -3.11884 -0.00001 0.00048 -0.00146 -0.00098 -3.11982 D78 -0.00103 -0.00002 0.00013 -0.00097 -0.00085 -0.00188 D79 3.14017 -0.00002 0.00006 -0.00109 -0.00103 3.13914 D80 -3.14037 -0.00000 -0.00003 -0.00006 -0.00009 -3.14046 D81 0.00084 -0.00001 -0.00010 -0.00017 -0.00027 0.00056 D82 0.00354 0.00000 0.00023 -0.00019 0.00005 0.00359 D83 3.14104 -0.00001 -0.00001 -0.00022 -0.00023 3.14081 D84 -3.13766 0.00001 0.00030 -0.00007 0.00023 -3.13743 D85 -0.00016 -0.00000 0.00005 -0.00010 -0.00005 -0.00021 D86 -0.00124 0.00001 -0.00012 0.00064 0.00052 -0.00072 D87 3.13284 0.00001 -0.00013 0.00067 0.00053 3.13337 D88 -3.13873 0.00002 0.00012 0.00067 0.00080 -3.13793 D89 -0.00466 0.00002 0.00011 0.00070 0.00081 -0.00385 D90 -0.00361 -0.00001 -0.00035 0.00005 -0.00030 -0.00392 D91 3.12140 0.00000 -0.00013 0.00032 0.00019 3.12158 D92 -3.13773 -0.00001 -0.00034 0.00003 -0.00032 -3.13804 D93 -0.01271 0.00000 -0.00011 0.00029 0.00018 -0.01254 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.083370 0.001800 NO RMS Displacement 0.016369 0.001200 NO Predicted change in Energy=-2.197982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025086 0.007258 0.001609 2 6 0 0.010012 0.033329 1.546133 3 6 0 1.399721 0.012474 2.171180 4 6 0 1.386365 0.124841 3.684772 5 6 0 2.738990 0.203091 4.363747 6 1 0 2.618263 0.129333 5.442930 7 1 0 3.404086 -0.586360 4.004888 8 1 0 3.215600 1.157457 4.119390 9 8 0 0.356270 0.157355 4.322941 10 1 0 1.932606 -0.910658 1.915716 11 1 0 2.021215 0.818931 1.768883 12 1 0 -0.518350 0.931829 1.876826 13 1 0 -0.563265 -0.812249 1.929051 14 6 0 -1.384004 0.116527 -0.604741 15 6 0 -2.553613 0.037708 0.150397 16 6 0 -3.803514 0.150041 -0.457633 17 6 0 -3.902046 0.344870 -1.828107 18 6 0 -2.740076 0.427135 -2.592411 19 6 0 -1.497213 0.311767 -1.986719 20 1 0 -0.597319 0.371997 -2.586159 21 1 0 -2.804226 0.576303 -3.663961 22 1 0 -4.873626 0.432869 -2.299580 23 1 0 -4.699204 0.087320 0.149164 24 1 0 -2.509313 -0.107796 1.221385 25 6 0 0.711055 -1.266319 -0.506254 26 6 0 1.914180 -1.219295 -1.208567 27 6 0 2.527792 -2.393216 -1.641164 28 6 0 1.950192 -3.628400 -1.376705 29 6 0 0.747408 -3.683573 -0.677532 30 6 0 0.134310 -2.513174 -0.249448 31 1 0 -0.811159 -2.573060 0.277215 32 1 0 0.281522 -4.639928 -0.470798 33 1 0 2.428188 -4.540278 -1.714390 34 1 0 3.462034 -2.336746 -2.187964 35 1 0 2.368369 -0.261254 -1.418562 36 8 0 0.811704 1.119997 -0.472819 37 1 0 0.283809 1.918805 -0.358896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544817 0.000000 3 C 2.568401 1.523946 0.000000 4 C 3.928434 2.544896 1.517816 0.000000 5 C 5.141194 3.926206 2.576301 1.515495 0.000000 6 H 6.028883 4.690118 3.493257 2.146791 1.088416 7 H 5.272216 4.236653 2.781827 2.163210 1.092870 8 H 5.334646 4.261585 2.898952 2.145061 1.094386 9 O 4.336603 2.801061 2.395800 1.212194 2.383508 10 H 2.853946 2.173492 1.096085 2.121366 2.807766 11 H 2.786862 2.170650 1.094746 2.134344 2.761844 12 H 2.160230 1.093539 2.147291 2.747333 4.162464 13 H 2.175496 1.090997 2.142921 2.785991 4.226529 14 C 1.537899 2.564461 3.932644 5.106362 6.456969 15 C 2.583168 2.918951 4.439939 5.293659 6.766929 16 C 3.858688 4.309488 5.831230 6.640407 8.127293 17 C 4.345597 5.175592 6.649325 7.642482 9.080888 18 C 3.814625 4.984538 6.324687 7.518106 8.857680 19 C 2.522612 3.851012 5.076409 6.365200 7.634504 20 H 2.686442 4.190392 5.172012 6.581844 7.711076 21 H 4.665321 5.946413 7.213872 8.471643 9.762716 22 H 5.428996 6.228890 7.714876 8.665728 10.119519 23 H 4.727272 4.912347 6.425811 7.038187 8.550020 24 H 2.815008 2.544087 4.024565 4.615052 6.125012 25 C 1.533126 2.528406 3.046018 4.467221 5.476185 26 C 2.556879 3.575372 3.633815 5.101965 5.809835 27 C 3.837253 4.731405 4.646919 6.000755 6.545562 28 C 4.338640 5.071049 5.113362 6.326395 6.946605 29 C 3.821677 4.393609 4.711840 5.825974 6.669862 30 C 2.535259 3.118371 3.720162 4.899474 5.953488 31 H 2.726409 3.012928 3.893595 4.870239 6.083611 32 H 4.678170 5.097162 5.465828 6.418136 7.270957 33 H 5.422143 6.115264 6.073133 7.211080 7.716210 34 H 4.701191 5.610453 5.364150 6.697525 7.063886 35 H 2.753172 3.799742 3.728197 5.211277 5.812751 36 O 1.442927 2.428935 2.926278 4.313482 5.286541 37 H 1.962374 2.694275 3.358666 4.559077 5.592401 6 7 8 9 10 6 H 0.000000 7 H 1.788211 0.000000 8 H 1.779215 1.757707 0.000000 9 O 2.524236 3.153324 3.036017 0.000000 10 H 3.740714 2.575862 3.283193 3.069238 0.000000 11 H 3.785582 2.981089 2.658202 3.119765 1.738071 12 H 4.816579 4.713709 4.361466 2.710766 3.066506 13 H 4.832808 4.483302 4.791361 2.741603 2.497845 14 C 7.252077 6.683452 6.675125 5.226114 4.290421 15 C 7.400513 7.123253 7.091584 5.088405 4.913442 16 C 8.721026 8.509165 8.439905 6.337015 6.297694 17 C 9.768769 9.395243 9.310956 7.483570 7.045263 18 C 9.662669 9.072059 9.002873 7.581704 6.629242 19 C 8.495298 7.792863 7.759534 6.578074 5.337319 20 H 8.652463 7.769916 7.753689 6.977899 5.320959 21 H 10.608422 9.935097 9.856804 8.599701 7.468696 22 H 10.778079 10.454935 10.351994 8.443075 8.117794 23 H 9.031668 8.999098 8.919193 6.556153 6.935241 24 H 6.646029 6.553259 6.540177 4.231019 4.566982 25 C 6.401412 5.297656 5.791720 5.047162 2.735803 26 C 6.823264 5.458987 5.977438 5.909300 3.139544 27 C 7.520361 5.992539 6.801790 6.840429 3.899182 28 C 7.815005 6.350540 7.396807 7.025561 4.269247 29 C 7.449725 6.210936 7.248310 6.317472 3.977271 30 C 6.749520 5.701177 6.484954 5.299786 3.238805 31 H 6.763761 5.967480 6.700287 5.018562 3.602292 32 H 7.948484 6.798058 7.955396 6.782290 4.725355 33 H 8.548018 7.021110 8.192508 7.925274 5.157267 34 H 8.063748 6.435730 7.214770 7.632706 4.605764 35 H 6.877141 5.531023 5.779226 6.098248 3.424766 36 O 6.264276 5.448115 5.183483 4.912577 3.329426 37 H 6.504849 5.920691 5.406486 5.002755 3.987261 11 12 13 14 15 11 H 0.000000 12 H 2.544364 0.000000 13 H 3.060381 1.745438 0.000000 14 C 4.209866 2.751772 2.820698 0.000000 15 C 4.915166 2.814659 2.801343 1.394429 0.000000 16 C 6.271544 4.105264 4.137811 2.424210 1.394479 17 C 6.946085 5.051776 5.157773 2.808791 2.413938 18 C 6.468716 5.016459 5.168965 2.426158 2.776584 19 C 5.171179 4.033563 4.179584 1.400285 2.399657 20 H 5.101261 4.498654 4.668054 2.147127 3.380470 21 H 7.270457 6.004327 6.183184 3.404005 3.860339 22 H 8.015003 6.054730 6.165295 3.892302 3.397205 23 H 6.951458 4.601907 4.591646 3.399968 2.146165 24 H 4.656636 2.339734 2.187270 2.156705 1.081734 25 C 3.352765 3.467328 2.785818 2.512216 3.576274 26 C 3.609851 4.479306 4.018465 3.609299 4.836115 27 C 4.711998 5.719367 4.980012 4.761840 5.910986 28 C 5.447800 6.121672 5.017589 5.073191 6.004719 29 C 5.280158 5.424834 4.093488 4.357634 5.042830 30 C 4.328625 4.100616 2.850546 3.057259 3.727171 31 H 4.664013 3.863773 2.427029 2.887884 3.141391 32 H 6.151573 6.098821 4.596093 5.041407 5.504921 33 H 6.404680 7.177944 6.010129 6.119637 7.018100 34 H 5.262214 6.561216 5.956252 5.657669 6.877062 35 H 3.383359 4.540504 4.483814 3.858150 5.174642 36 O 2.564914 2.706526 3.375366 2.417745 3.589584 37 H 2.959011 2.572165 3.662088 2.467842 3.442219 16 17 18 19 20 16 C 0.000000 17 C 1.387755 0.000000 18 C 2.401033 1.393235 0.000000 19 C 2.771873 2.410286 1.387401 0.000000 20 H 3.854811 3.390664 2.143475 1.082943 0.000000 21 H 3.385382 2.151542 1.083783 2.142756 2.464515 22 H 2.148930 1.083512 2.153559 3.393038 4.286330 23 H 1.083696 2.147415 3.386723 3.855531 4.938471 24 H 2.135542 3.382900 3.858036 3.390030 4.287576 25 C 4.731783 5.062008 4.373801 3.091695 2.953291 26 C 5.927141 6.054662 5.127168 3.819329 3.276828 27 C 6.924907 6.991057 6.050593 4.861790 4.278520 28 C 6.944526 7.087971 6.318538 5.270829 4.894464 29 C 5.954481 6.258562 5.720771 4.766029 4.679615 30 C 4.758415 5.191604 4.732545 3.695980 3.784140 31 H 4.112113 4.743446 4.577843 3.730723 4.113150 32 H 6.295356 6.647763 6.269484 5.475509 5.510582 33 H 7.900167 7.996841 7.221984 6.247021 5.834734 34 H 7.871870 7.845396 6.802116 5.625767 4.896345 35 H 6.259767 6.312941 5.286588 3.948909 3.249553 36 O 4.716067 4.965589 4.193790 2.876843 2.647840 37 H 4.454715 4.707147 4.044447 2.899038 2.851264 21 22 23 24 25 21 H 0.000000 22 H 2.482846 0.000000 23 H 4.286020 2.479149 0.000000 24 H 4.941818 4.275452 2.446089 0.000000 25 C 5.071840 6.106711 5.615408 3.833755 0.000000 26 C 5.613954 7.070662 6.876592 5.167918 1.393902 27 C 6.429631 7.949921 7.847790 6.228142 2.420424 28 C 6.746522 7.994379 7.768483 6.247552 2.805811 29 C 6.299159 7.153471 6.675975 5.195988 2.423587 30 C 5.462486 6.161301 5.503119 3.864962 1.397581 31 H 5.424359 5.672664 4.712845 3.138903 2.153725 32 H 6.850343 7.460112 6.894843 5.585022 3.401029 33 H 7.573531 8.853876 8.699840 7.255659 3.889337 34 H 7.066147 8.784443 8.828594 7.228337 3.397330 35 H 5.700794 7.328334 7.247748 5.548391 2.142231 36 O 4.853240 6.011005 5.641223 3.925169 2.388671 37 H 4.718233 5.707311 5.333187 3.795514 3.217027 26 27 28 29 30 26 C 0.000000 27 C 1.393467 0.000000 28 C 2.415234 1.388971 0.000000 29 C 2.777773 2.400703 1.392328 0.000000 30 C 2.400410 2.771285 2.410782 1.388877 0.000000 31 H 3.386399 3.855012 3.387367 2.138670 1.083915 32 H 3.861425 3.385735 2.151352 1.083699 2.143304 33 H 3.398380 2.150618 1.083527 2.152682 3.393683 34 H 2.145640 1.083969 2.147599 3.385934 3.855220 35 H 1.080846 2.149472 3.393273 3.858615 3.380680 36 O 2.688691 4.080766 4.965928 4.808360 3.702525 37 H 3.636993 5.027245 5.880838 5.630550 4.435850 31 32 33 34 35 31 H 0.000000 32 H 2.454673 0.000000 33 H 4.281332 2.482866 0.000000 34 H 4.938941 4.285903 2.479650 0.000000 35 H 4.281297 4.942264 4.289655 2.468957 0.000000 36 O 4.103036 5.784275 6.016080 4.681350 2.285932 37 H 4.666952 6.559688 6.939414 5.617501 3.197020 36 37 36 O 0.000000 37 H 0.964234 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.171824 -0.224602 0.555653 2 6 0 0.952385 -1.087522 -0.059152 3 6 0 2.353589 -0.638855 0.338006 4 6 0 3.453290 -1.538250 -0.196327 5 6 0 4.865652 -1.201788 0.238127 6 1 0 5.579662 -1.808370 -0.315856 7 1 0 5.079096 -0.140272 0.089832 8 1 0 4.976320 -1.403094 1.308131 9 8 0 3.223733 -2.479247 -0.925191 10 1 0 2.558053 0.376836 -0.019718 11 1 0 2.451304 -0.580756 1.426833 12 1 0 0.807118 -2.126040 0.251019 13 1 0 0.874407 -1.083647 -1.147352 14 6 0 -1.575415 -0.749769 0.210305 15 6 0 -1.809682 -1.762067 -0.719643 16 6 0 -3.106817 -2.199501 -0.985471 17 6 0 -4.187532 -1.633151 -0.324284 18 6 0 -3.965293 -0.622302 0.608398 19 6 0 -2.674540 -0.185616 0.869438 20 1 0 -2.507836 0.603508 1.592112 21 1 0 -4.801449 -0.170307 1.129100 22 1 0 -5.194996 -1.974237 -0.530864 23 1 0 -3.265182 -2.988709 -1.711052 24 1 0 -0.987505 -2.227125 -1.246800 25 6 0 -0.037306 1.233574 0.101667 26 6 0 0.259567 2.255867 1.001526 27 6 0 0.397023 3.570251 0.559653 28 6 0 0.242294 3.880781 -0.785290 29 6 0 -0.056378 2.865501 -1.690043 30 6 0 -0.196684 1.556066 -1.248826 31 1 0 -0.447756 0.780810 -1.963537 32 1 0 -0.187372 3.094452 -2.741150 33 1 0 0.348771 4.903419 -1.127206 34 1 0 0.625807 4.352322 1.274503 35 1 0 0.380186 2.021107 2.049652 36 8 0 -0.025730 -0.227737 1.991161 37 1 0 -0.326627 -1.085729 2.312186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4342954 0.2901951 0.2067995 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8641256963 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.02D-06 NBF= 621 NBsUse= 618 1.00D-06 EigRej= 8.90D-07 NBFU= 618 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000579 0.000973 -0.000062 Ang= 0.13 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) = -809.336668862 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0042 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 -0.000050712 -0.000043685 -0.000134745 2 6 -0.000005045 0.000032053 0.000121629 3 6 0.000086219 -0.000041142 -0.000078203 4 6 -0.000046110 0.000075300 -0.000019480 5 6 0.000006197 0.000020763 -0.000002275 6 1 -0.000003989 -0.000001411 -0.000003973 7 1 -0.000005907 -0.000017765 0.000009188 8 1 0.000015108 -0.000020484 -0.000017968 9 8 0.000007391 -0.000038683 -0.000007866 10 1 0.000009358 0.000010877 -0.000043309 11 1 0.000003318 0.000048836 0.000020765 12 1 0.000125053 0.000015599 0.000006996 13 1 0.000011243 0.000077479 -0.000073139 14 6 0.000139737 0.000173949 -0.000241224 15 6 -0.000218652 0.000016283 0.000038995 16 6 0.000029978 0.000013508 0.000091434 17 6 0.000023760 0.000079272 -0.000049215 18 6 -0.000051447 -0.000060766 0.000007972 19 6 -0.000022365 -0.000110241 0.000157886 20 1 -0.000023410 -0.000031817 -0.000066014 21 1 0.000022045 0.000037838 0.000009430 22 1 -0.000006788 -0.000021302 0.000005578 23 1 -0.000014035 -0.000023328 -0.000013787 24 1 -0.000043283 -0.000060254 -0.000093187 25 6 0.000153693 -0.000012896 0.000234347 26 6 0.000020821 -0.000003633 -0.000126883 27 6 0.000012927 0.000003943 -0.000017005 28 6 -0.000007948 -0.000012238 0.000034101 29 6 0.000002983 0.000003081 -0.000076465 30 6 -0.000023021 0.000028591 -0.000035917 31 1 0.000009594 -0.000030243 -0.000007349 32 1 0.000006147 -0.000015385 0.000005725 33 1 -0.000016953 -0.000012492 0.000005860 34 1 -0.000005418 -0.000006990 0.000007384 35 1 -0.000013471 -0.000023672 0.000052689 36 8 -0.000080738 -0.000044337 0.000397382 37 1 -0.000046280 -0.000004607 -0.000099355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397382 RMS 0.000075404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282168 RMS 0.000062890 Search for a local minimum. Step number 7 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.00D-05 DEPred=-2.20D-05 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 6.83D-02 DXNew= 9.7897D-01 2.0490D-01 Trust test= 9.10D-01 RLast= 6.83D-02 DXMaxT set to 5.82D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00217 0.00272 0.00431 0.00472 0.00550 Eigenvalues --- 0.00599 0.00693 0.01357 0.01469 0.02064 Eigenvalues --- 0.02128 0.02152 0.02164 0.02169 0.02176 Eigenvalues --- 0.02185 0.02195 0.02199 0.02203 0.02208 Eigenvalues --- 0.02212 0.02214 0.02220 0.02224 0.02230 Eigenvalues --- 0.02855 0.03632 0.04073 0.04773 0.05258 Eigenvalues --- 0.05489 0.07190 0.07402 0.07640 0.08458 Eigenvalues --- 0.09660 0.09985 0.12432 0.13166 0.15754 Eigenvalues --- 0.15966 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16019 0.16204 0.16447 0.17327 0.18477 Eigenvalues --- 0.21771 0.21896 0.21996 0.22001 0.22007 Eigenvalues --- 0.22401 0.23336 0.23732 0.24980 0.25006 Eigenvalues --- 0.25269 0.26424 0.28355 0.29700 0.29972 Eigenvalues --- 0.30551 0.30802 0.32759 0.34133 0.34327 Eigenvalues --- 0.34392 0.34490 0.34628 0.34850 0.34994 Eigenvalues --- 0.35439 0.35501 0.35518 0.35545 0.35552 Eigenvalues --- 0.35553 0.35572 0.35582 0.35953 0.36049 Eigenvalues --- 0.39851 0.42192 0.42350 0.42763 0.43077 Eigenvalues --- 0.46208 0.46374 0.46785 0.46894 0.47049 Eigenvalues --- 0.47083 0.47388 0.47454 0.54757 0.99002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.97978122D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95116 0.13584 -0.05248 -0.03458 -0.05136 RFO-DIIS coefs: 0.05141 Iteration 1 RMS(Cart)= 0.00562291 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91928 -0.00009 0.00048 -0.00011 0.00037 2.91965 R2 2.90621 0.00021 -0.00021 0.00075 0.00055 2.90676 R3 2.89719 0.00011 -0.00079 0.00112 0.00033 2.89752 R4 2.72674 -0.00020 -0.00002 -0.00032 -0.00034 2.72639 R5 2.87984 0.00000 -0.00001 0.00022 0.00020 2.88004 R6 2.06649 -0.00005 -0.00010 -0.00018 -0.00028 2.06621 R7 2.06169 -0.00009 0.00010 -0.00016 -0.00007 2.06162 R8 2.86826 -0.00004 0.00002 -0.00020 -0.00018 2.86807 R9 2.07130 0.00001 0.00006 -0.00011 -0.00005 2.07125 R10 2.06877 0.00003 -0.00012 0.00019 0.00007 2.06884 R11 2.86387 0.00000 0.00002 -0.00001 0.00001 2.86388 R12 2.29071 -0.00001 0.00002 -0.00002 -0.00001 2.29071 R13 2.05681 -0.00000 0.00000 -0.00001 -0.00001 2.05680 R14 2.06523 0.00001 -0.00000 0.00002 0.00002 2.06524 R15 2.06809 -0.00001 -0.00000 -0.00001 -0.00001 2.06808 R16 2.63509 0.00022 -0.00006 0.00048 0.00042 2.63551 R17 2.64616 -0.00008 0.00005 -0.00010 -0.00005 2.64611 R18 2.63518 -0.00004 -0.00005 -0.00011 -0.00016 2.63503 R19 2.04418 -0.00009 0.00001 -0.00018 -0.00017 2.04401 R20 2.62248 0.00000 0.00003 -0.00003 0.00001 2.62248 R21 2.04789 0.00000 -0.00000 0.00003 0.00003 2.04792 R22 2.63283 -0.00005 -0.00004 -0.00009 -0.00013 2.63270 R23 2.04754 0.00000 -0.00000 0.00001 0.00000 2.04754 R24 2.62181 0.00002 0.00006 0.00004 0.00009 2.62190 R25 2.04805 -0.00000 -0.00000 -0.00002 -0.00002 2.04803 R26 2.04647 0.00002 0.00004 -0.00004 0.00000 2.04647 R27 2.63409 0.00006 -0.00017 0.00035 0.00017 2.63427 R28 2.64105 0.00002 -0.00011 0.00004 -0.00008 2.64097 R29 2.63327 0.00003 -0.00007 0.00016 0.00010 2.63337 R30 2.04250 -0.00004 0.00019 -0.00029 -0.00010 2.04240 R31 2.62478 0.00001 0.00002 -0.00002 -0.00000 2.62477 R32 2.04840 -0.00001 0.00001 -0.00003 -0.00002 2.04838 R33 2.63112 -0.00005 0.00011 -0.00018 -0.00007 2.63105 R34 2.04757 0.00000 -0.00001 0.00002 0.00001 2.04757 R35 2.62460 0.00002 -0.00005 0.00008 0.00003 2.62463 R36 2.04789 0.00001 -0.00002 0.00004 0.00002 2.04791 R37 2.04830 -0.00001 0.00001 -0.00005 -0.00004 2.04827 R38 1.82214 0.00001 -0.00013 0.00002 -0.00011 1.82203 A1 1.96498 0.00028 0.00038 0.00089 0.00127 1.96625 A2 1.92792 -0.00008 0.00009 -0.00060 -0.00052 1.92740 A3 1.89762 -0.00025 0.00112 -0.00242 -0.00130 1.89633 A4 1.91598 -0.00008 -0.00062 0.00088 0.00026 1.91625 A5 1.89132 -0.00002 0.00016 -0.00041 -0.00023 1.89109 A6 1.86270 0.00015 -0.00120 0.00166 0.00046 1.86316 A7 1.98334 -0.00028 -0.00002 -0.00103 -0.00105 1.98229 A8 1.89751 0.00013 0.00014 -0.00007 0.00006 1.89757 A9 1.92086 0.00004 0.00019 0.00040 0.00059 1.92146 A10 1.90479 0.00001 0.00047 -0.00109 -0.00062 1.90417 A11 1.90140 0.00013 -0.00092 0.00145 0.00053 1.90193 A12 1.85125 -0.00002 0.00016 0.00042 0.00058 1.85183 A13 1.98228 -0.00003 0.00007 -0.00014 -0.00007 1.98222 A14 1.93829 -0.00001 0.00002 -0.00018 -0.00016 1.93813 A15 1.93574 0.00002 -0.00016 0.00031 0.00014 1.93588 A16 1.87449 0.00004 -0.00002 0.00027 0.00025 1.87474 A17 1.89327 -0.00001 0.00007 -0.00038 -0.00032 1.89296 A18 1.83255 -0.00000 0.00003 0.00014 0.00017 1.83272 A19 2.02945 -0.00003 0.00003 -0.00014 -0.00015 2.02931 A20 2.13466 0.00001 0.00012 0.00000 0.00009 2.13475 A21 2.11905 0.00002 -0.00005 0.00014 0.00006 2.11911 A22 1.91955 -0.00001 0.00001 -0.00007 -0.00006 1.91949 A23 1.93774 -0.00001 -0.00002 -0.00016 -0.00017 1.93756 A24 1.91101 0.00002 0.00002 0.00020 0.00022 1.91123 A25 1.92211 -0.00000 -0.00001 -0.00008 -0.00009 1.92202 A26 1.90582 0.00001 -0.00000 0.00016 0.00016 1.90598 A27 1.86668 -0.00000 0.00000 -0.00005 -0.00004 1.86664 A28 2.15435 0.00013 0.00002 -0.00017 -0.00014 2.15421 A29 2.06360 -0.00000 -0.00008 0.00070 0.00064 2.06424 A30 2.06522 -0.00012 0.00004 -0.00054 -0.00050 2.06472 A31 2.10730 0.00006 -0.00006 0.00041 0.00035 2.10764 A32 2.10530 0.00001 -0.00003 -0.00004 -0.00007 2.10522 A33 2.07058 -0.00007 0.00009 -0.00036 -0.00027 2.07031 A34 2.10081 -0.00001 0.00006 -0.00011 -0.00005 2.10076 A35 2.08520 0.00002 -0.00004 0.00020 0.00016 2.08536 A36 2.09717 -0.00001 -0.00002 -0.00008 -0.00010 2.09707 A37 2.08383 -0.00002 0.00001 -0.00012 -0.00011 2.08372 A38 2.09993 -0.00000 0.00000 -0.00005 -0.00005 2.09988 A39 2.09942 0.00002 -0.00001 0.00017 0.00016 2.09958 A40 2.09754 0.00004 -0.00006 0.00018 0.00013 2.09766 A41 2.09573 0.00000 0.00001 0.00005 0.00006 2.09579 A42 2.08991 -0.00004 0.00005 -0.00023 -0.00018 2.08972 A43 2.11166 0.00006 0.00001 0.00019 0.00019 2.11185 A44 2.07929 0.00004 0.00001 0.00039 0.00040 2.07970 A45 2.09223 -0.00009 -0.00001 -0.00058 -0.00059 2.09164 A46 2.12360 0.00005 -0.00087 0.00087 -0.00000 2.12359 A47 2.08933 -0.00000 0.00050 -0.00037 0.00013 2.08946 A48 2.07017 -0.00005 0.00037 -0.00046 -0.00009 2.07007 A49 2.10375 0.00001 -0.00006 0.00019 0.00013 2.10388 A50 2.08346 -0.00003 -0.00009 -0.00016 -0.00024 2.08321 A51 2.09598 0.00002 0.00014 -0.00003 0.00012 2.09609 A52 2.10243 -0.00000 -0.00015 0.00003 -0.00012 2.10231 A53 2.08546 0.00001 0.00004 0.00010 0.00014 2.08560 A54 2.09530 -0.00001 0.00011 -0.00013 -0.00002 2.09527 A55 2.08298 -0.00000 0.00010 -0.00013 -0.00003 2.08296 A56 2.10089 0.00002 -0.00010 0.00024 0.00014 2.10103 A57 2.09930 -0.00002 0.00000 -0.00011 -0.00011 2.09919 A58 2.09754 0.00002 0.00005 0.00011 0.00017 2.09771 A59 2.09687 -0.00002 0.00005 -0.00015 -0.00010 2.09677 A60 2.08874 0.00000 -0.00010 0.00004 -0.00006 2.08869 A61 2.10948 0.00002 -0.00031 0.00025 -0.00006 2.10942 A62 2.09271 0.00002 0.00018 0.00003 0.00021 2.09292 A63 2.08089 -0.00004 0.00013 -0.00028 -0.00016 2.08073 A64 1.87712 0.00000 -0.00034 0.00005 -0.00029 1.87684 D1 -3.07984 0.00003 -0.00597 0.00240 -0.00357 -3.08341 D2 -0.95500 -0.00005 -0.00528 0.00025 -0.00502 -0.96002 D3 1.06566 0.00002 -0.00490 0.00094 -0.00396 1.06169 D4 1.05454 -0.00001 -0.00550 0.00106 -0.00444 1.05010 D5 -3.10381 -0.00008 -0.00481 -0.00108 -0.00589 -3.10970 D6 -1.08315 -0.00001 -0.00443 -0.00040 -0.00483 -1.08798 D7 -0.98393 0.00001 -0.00475 0.00081 -0.00394 -0.98787 D8 1.14091 -0.00007 -0.00405 -0.00133 -0.00539 1.13552 D9 -3.12162 0.00000 -0.00368 -0.00065 -0.00433 -3.12595 D10 -0.16316 -0.00007 0.00401 0.00056 0.00458 -0.15858 D11 2.97292 -0.00004 0.00492 -0.00135 0.00358 2.97649 D12 1.99230 -0.00004 0.00393 0.00107 0.00500 1.99730 D13 -1.15480 -0.00001 0.00484 -0.00085 0.00400 -1.15081 D14 -2.26270 0.00009 0.00226 0.00331 0.00556 -2.25714 D15 0.87338 0.00011 0.00317 0.00139 0.00456 0.87794 D16 -1.99480 0.00017 -0.00040 0.00427 0.00387 -1.99093 D17 1.13170 0.00022 -0.00079 0.00740 0.00661 1.13831 D18 2.11134 -0.00008 -0.00051 0.00293 0.00243 2.11377 D19 -1.04534 -0.00003 -0.00090 0.00606 0.00517 -1.04017 D20 0.06518 -0.00009 0.00029 0.00203 0.00231 0.06750 D21 -3.09149 -0.00004 -0.00010 0.00515 0.00505 -3.08645 D22 -1.30836 -0.00017 -0.00073 -0.00696 -0.00768 -1.31604 D23 0.83266 0.00000 0.00052 -0.00760 -0.00707 0.82559 D24 2.89505 -0.00002 -0.00074 -0.00588 -0.00663 2.88842 D25 3.07914 0.00001 0.00099 0.00084 0.00183 3.08097 D26 -1.08916 0.00003 0.00102 0.00096 0.00198 -1.08718 D27 0.94161 0.00003 0.00098 0.00120 0.00218 0.94379 D28 0.95836 0.00002 0.00048 0.00242 0.00290 0.96126 D29 3.07324 0.00004 0.00051 0.00255 0.00306 3.07630 D30 -1.17918 0.00004 0.00047 0.00279 0.00325 -1.17592 D31 -1.05565 -0.00004 0.00053 0.00172 0.00226 -1.05339 D32 1.05923 -0.00002 0.00057 0.00185 0.00241 1.06165 D33 3.09000 -0.00001 0.00052 0.00209 0.00261 3.09261 D34 -3.07312 -0.00002 0.00043 -0.00260 -0.00217 -3.07529 D35 0.06251 0.00000 -0.00046 -0.00167 -0.00213 0.06038 D36 1.05982 -0.00001 0.00038 -0.00248 -0.00210 1.05772 D37 -2.08774 0.00001 -0.00052 -0.00154 -0.00206 -2.08979 D38 -0.91230 -0.00002 0.00032 -0.00259 -0.00227 -0.91457 D39 2.22333 -0.00001 -0.00058 -0.00165 -0.00223 2.22110 D40 -2.99329 0.00001 -0.00056 -0.00225 -0.00281 -2.99610 D41 -0.86148 -0.00001 -0.00058 -0.00251 -0.00309 -0.86457 D42 1.19569 -0.00001 -0.00058 -0.00254 -0.00311 1.19258 D43 0.15422 -0.00001 0.00033 -0.00318 -0.00286 0.15136 D44 2.28602 -0.00003 0.00030 -0.00344 -0.00313 2.28289 D45 -1.93999 -0.00003 0.00031 -0.00347 -0.00316 -1.94314 D46 3.13667 -0.00001 0.00082 -0.00230 -0.00149 3.13518 D47 -0.00039 -0.00003 0.00108 -0.00322 -0.00214 -0.00253 D48 0.00060 -0.00004 -0.00010 -0.00039 -0.00049 0.00011 D49 -3.13647 -0.00006 0.00017 -0.00131 -0.00114 -3.13761 D50 -3.13404 0.00002 -0.00051 0.00243 0.00192 -3.13212 D51 0.00835 0.00001 -0.00001 0.00189 0.00188 0.01023 D52 0.00233 0.00005 0.00036 0.00061 0.00097 0.00330 D53 -3.13847 0.00004 0.00085 0.00007 0.00092 -3.13754 D54 -0.00187 0.00000 -0.00013 -0.00022 -0.00035 -0.00221 D55 -3.13991 -0.00001 0.00008 -0.00101 -0.00093 -3.14084 D56 3.13529 0.00002 -0.00039 0.00068 0.00029 3.13558 D57 -0.00276 0.00001 -0.00018 -0.00011 -0.00029 -0.00305 D58 0.00022 0.00003 0.00011 0.00061 0.00072 0.00093 D59 -3.14070 -0.00001 0.00010 -0.00033 -0.00023 -3.14093 D60 3.13824 0.00004 -0.00011 0.00140 0.00130 3.13954 D61 -0.00268 0.00001 -0.00011 0.00047 0.00035 -0.00232 D62 0.00268 -0.00002 0.00015 -0.00039 -0.00024 0.00244 D63 3.13855 -0.00001 -0.00025 0.00057 0.00032 3.13887 D64 -3.13958 0.00001 0.00015 0.00055 0.00070 -3.13888 D65 -0.00372 0.00003 -0.00024 0.00151 0.00127 -0.00246 D66 -0.00400 -0.00001 -0.00039 -0.00023 -0.00061 -0.00462 D67 3.13679 -0.00001 -0.00088 0.00031 -0.00057 3.13622 D68 -3.13988 -0.00003 0.00001 -0.00119 -0.00117 -3.14106 D69 0.00091 -0.00002 -0.00049 -0.00064 -0.00113 -0.00022 D70 3.12399 0.00003 -0.00007 0.00198 0.00191 3.12589 D71 -0.02060 0.00005 -0.00001 0.00264 0.00263 -0.01797 D72 -0.00268 -0.00002 0.00031 -0.00112 -0.00080 -0.00348 D73 3.13592 0.00000 0.00037 -0.00045 -0.00008 3.13584 D74 -3.12139 -0.00004 0.00017 -0.00238 -0.00221 -3.12360 D75 0.03640 -0.00003 0.00007 -0.00198 -0.00192 0.03448 D76 0.00557 0.00001 -0.00022 0.00067 0.00044 0.00602 D77 -3.11982 0.00002 -0.00032 0.00106 0.00074 -3.11908 D78 -0.00188 0.00001 -0.00015 0.00066 0.00051 -0.00137 D79 3.13914 0.00001 -0.00005 0.00049 0.00044 3.13958 D80 -3.14046 -0.00001 -0.00021 -0.00000 -0.00021 -3.14067 D81 0.00056 -0.00001 -0.00011 -0.00018 -0.00029 0.00028 D82 0.00359 0.00000 -0.00011 0.00026 0.00015 0.00374 D83 3.14081 -0.00000 0.00006 -0.00031 -0.00025 3.14056 D84 -3.13743 0.00000 -0.00021 0.00044 0.00022 -3.13720 D85 -0.00021 -0.00000 -0.00004 -0.00013 -0.00017 -0.00039 D86 -0.00072 -0.00002 0.00020 -0.00071 -0.00051 -0.00122 D87 3.13337 -0.00000 0.00015 -0.00026 -0.00011 3.13326 D88 -3.13793 -0.00001 0.00003 -0.00014 -0.00011 -3.13804 D89 -0.00385 0.00000 -0.00002 0.00030 0.00029 -0.00356 D90 -0.00392 0.00001 -0.00003 0.00024 0.00021 -0.00371 D91 3.12158 -0.00000 0.00006 -0.00014 -0.00008 3.12150 D92 -3.13804 -0.00000 0.00002 -0.00020 -0.00019 -3.13823 D93 -0.01254 -0.00001 0.00011 -0.00059 -0.00047 -0.01301 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.021587 0.001800 NO RMS Displacement 0.005624 0.001200 NO Predicted change in Energy=-3.962855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023299 0.008759 0.002796 2 6 0 0.008925 0.036476 1.547494 3 6 0 1.399589 0.012734 2.170576 4 6 0 1.388505 0.124136 3.684160 5 6 0 2.742353 0.196584 4.361355 6 1 0 2.622495 0.125447 5.440804 7 1 0 3.402662 -0.597225 4.003242 8 1 0 3.223948 1.147800 4.114538 9 8 0 0.359378 0.160250 4.323691 10 1 0 1.930362 -0.911143 1.913527 11 1 0 2.021968 0.818545 1.768250 12 1 0 -0.515663 0.937262 1.877490 13 1 0 -0.566512 -0.806814 1.932111 14 6 0 -1.385692 0.115812 -0.604913 15 6 0 -2.555793 0.041868 0.150368 16 6 0 -3.805510 0.153528 -0.457973 17 6 0 -3.903804 0.343274 -1.829180 18 6 0 -2.741730 0.420206 -2.593753 19 6 0 -1.498975 0.304932 -1.987709 20 1 0 -0.599409 0.360574 -2.588086 21 1 0 -2.805507 0.565668 -3.665822 22 1 0 -4.875300 0.430549 -2.300961 23 1 0 -4.701363 0.093777 0.148909 24 1 0 -2.511915 -0.099876 1.221786 25 6 0 0.711676 -1.264421 -0.503333 26 6 0 1.916934 -1.216472 -1.202098 27 6 0 2.531598 -2.389730 -1.635163 28 6 0 1.952553 -3.625192 -1.375204 29 6 0 0.747353 -3.681211 -0.680343 30 6 0 0.133426 -2.511533 -0.251426 31 1 0 -0.813911 -2.572372 0.271718 32 1 0 0.280349 -4.637820 -0.477285 33 1 0 2.431034 -4.536657 -1.713325 34 1 0 3.467643 -2.332580 -2.178773 35 1 0 2.372146 -0.258148 -1.408282 36 8 0 0.808329 1.122490 -0.471382 37 1 0 0.276404 1.919456 -0.363986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545014 0.000000 3 C 2.567773 1.524053 0.000000 4 C 3.928046 2.544851 1.517719 0.000000 5 C 5.140581 3.926204 2.576108 1.515502 0.000000 6 H 6.028381 4.690046 3.493222 2.146749 1.088410 7 H 5.271706 4.236712 2.782628 2.163101 1.092880 8 H 5.333666 4.261587 2.897525 2.145219 1.094379 9 O 4.336593 2.800966 2.395769 1.212191 2.383549 10 H 2.852017 2.173449 1.096058 2.121451 2.806822 11 H 2.786980 2.170877 1.094785 2.134055 2.762243 12 H 2.160342 1.093391 2.146821 2.747924 4.163275 13 H 2.176073 1.090962 2.143380 2.785397 4.225710 14 C 1.538189 2.565951 3.933414 5.108070 6.458413 15 C 2.583523 2.920577 4.441524 5.296409 6.769542 16 C 3.859151 4.311092 5.832850 6.643487 8.130331 17 C 4.346282 5.177403 6.650810 7.645487 9.083812 18 C 3.815329 4.986309 6.325771 7.520551 8.859949 19 C 2.523320 3.852725 5.077241 6.367128 7.636178 20 H 2.687788 4.192628 5.173185 6.583978 7.712911 21 H 4.665946 5.948087 7.214714 8.473897 9.764761 22 H 5.429685 6.230695 7.716440 8.668957 10.122739 23 H 4.727686 4.913872 6.427699 7.041691 8.553607 24 H 2.815146 2.545450 4.026505 4.618089 6.127978 25 C 1.533302 2.528257 3.042060 4.463326 5.470226 26 C 2.557110 3.573603 3.626779 5.094309 5.799143 27 C 3.837606 4.730715 4.640789 5.993445 6.533886 28 C 4.338952 5.072245 5.110071 6.322403 6.938146 29 C 3.821886 4.396559 4.711515 5.825859 6.666036 30 C 2.535474 3.121533 3.720374 4.900083 5.951315 31 H 2.726807 3.018403 3.897180 4.875095 6.085989 32 H 4.678381 5.101220 5.467313 6.420425 7.269482 33 H 5.422459 6.116625 6.070051 7.207129 7.707284 34 H 4.701555 5.608942 5.356695 6.688218 7.049539 35 H 2.753082 3.795817 3.718530 5.200640 5.799358 36 O 1.442745 2.427825 2.925933 4.312986 5.287069 37 H 1.961977 2.696463 3.364689 4.565898 5.601611 6 7 8 9 10 6 H 0.000000 7 H 1.788156 0.000000 8 H 1.779308 1.757680 0.000000 9 O 2.524055 3.152465 3.037230 0.000000 10 H 3.741023 2.575485 3.279796 3.069978 0.000000 11 H 3.785324 2.984278 2.656734 3.118948 1.738193 12 H 4.817083 4.714525 4.362728 2.711705 3.066095 13 H 4.832164 4.481948 4.790730 2.740829 2.499122 14 C 7.253713 6.683700 6.677349 5.228612 4.288751 15 C 7.403403 7.124344 7.095290 5.092040 4.913507 16 C 8.724426 8.510218 8.444508 6.341187 6.297441 17 C 9.772036 9.396070 9.315573 7.487726 7.044069 18 C 9.665190 9.072434 9.006657 7.585215 6.626953 19 C 8.497149 7.793037 7.762335 6.580895 5.334682 20 H 8.654422 7.770428 7.756478 6.980835 5.318037 21 H 10.610733 9.935202 9.860386 8.603092 7.465826 22 H 10.781695 10.455810 10.357167 8.447540 8.116593 23 H 9.035710 9.000478 8.924558 6.560818 6.935670 24 H 6.649290 6.554852 6.544069 4.234833 4.568423 25 C 6.396540 5.291103 5.784034 5.045192 2.729691 26 C 6.813716 5.448525 5.963614 5.903871 3.130580 27 C 7.510239 5.980254 6.786201 6.835853 3.891131 28 C 7.808591 6.340275 7.384793 7.024613 4.264072 29 C 7.448171 6.204644 7.241806 6.320420 3.975041 30 C 6.749120 5.696901 6.481025 5.302941 3.236858 31 H 6.768055 5.966990 6.701586 5.026164 3.603645 32 H 7.949726 6.793406 7.951290 6.788011 4.725108 33 H 8.541279 7.010159 8.179593 7.924535 5.152580 34 H 8.050723 6.421292 7.195707 7.626111 4.596808 35 H 6.864387 5.519197 5.762273 6.089483 3.414087 36 O 6.264123 5.450711 5.183292 4.911231 3.329026 37 H 6.512925 5.931261 5.416700 5.007595 3.991859 11 12 13 14 15 11 H 0.000000 12 H 2.542754 0.000000 13 H 3.060861 1.745673 0.000000 14 C 4.211636 2.755731 2.821132 0.000000 15 C 4.916977 2.819009 2.802162 1.394652 0.000000 16 C 6.273581 4.109954 4.138341 2.424569 1.394395 17 C 6.948536 5.056849 5.158249 2.809174 2.413832 18 C 6.471364 5.021428 5.169197 2.426310 2.776312 19 C 5.173786 4.038131 4.179767 1.400259 2.399466 20 H 5.104803 4.503438 4.668625 2.147353 3.380553 21 H 7.273074 6.009142 6.183338 3.404029 3.860056 22 H 8.017564 6.059922 6.165681 3.892686 3.397087 23 H 6.953469 4.606468 4.592153 3.400354 2.146198 24 H 4.658134 2.343209 2.188360 2.156787 1.081644 25 C 3.348984 3.467288 2.788289 2.512830 3.579116 26 C 3.602123 4.476602 4.019775 3.610948 4.839202 27 C 4.704887 5.717815 4.982906 4.762805 5.914587 28 C 5.443612 6.122753 5.022676 5.072705 6.008319 29 C 5.279020 5.428445 4.100404 4.355795 5.046006 30 C 4.328406 4.104606 2.857239 3.055423 3.730040 31 H 4.666919 3.871045 2.436248 2.884744 3.143745 32 H 6.152038 6.104109 4.604234 5.038749 5.507916 33 H 6.400537 7.179190 6.015498 6.118941 7.021730 34 H 5.253433 6.558343 5.958334 5.659198 6.880748 35 H 3.372276 4.534836 4.482741 3.860905 5.177256 36 O 2.565395 2.702677 3.374786 2.417635 3.587706 37 H 2.967394 2.572215 3.662666 2.464497 3.436748 16 17 18 19 20 16 C 0.000000 17 C 1.387758 0.000000 18 C 2.400896 1.393164 0.000000 19 C 2.771844 2.410354 1.387450 0.000000 20 H 3.854781 3.390467 2.143159 1.082944 0.000000 21 H 3.385286 2.151505 1.083771 2.142679 2.463828 22 H 2.148906 1.083513 2.153591 3.393152 4.286092 23 H 1.083711 2.147367 3.386578 3.855517 4.938457 24 H 2.135226 3.382621 3.857672 3.389804 4.287752 25 C 4.734724 5.064110 4.374225 3.090828 2.950550 26 C 5.931019 6.058632 5.130162 3.821032 3.277196 27 C 6.929132 6.994380 6.051663 4.861173 4.274978 28 C 6.948045 7.088846 6.315569 5.266316 4.885685 29 C 5.956780 6.256961 5.714583 4.758626 4.667898 30 C 4.760297 5.190226 4.727379 3.689428 3.774390 31 H 4.112499 4.739430 4.569785 3.721989 4.102031 32 H 6.296954 6.644249 6.260673 5.466092 5.496671 33 H 7.903684 7.997332 7.218250 6.241893 5.825088 34 H 7.876589 7.849882 6.804878 5.626746 4.895051 35 H 6.263864 6.318735 5.293131 3.954538 3.256515 36 O 4.714507 4.965379 4.195305 2.879462 2.653804 37 H 4.448523 4.701626 4.040884 2.897436 2.853732 21 22 23 24 25 21 H 0.000000 22 H 2.482972 0.000000 23 H 4.285922 2.479018 0.000000 24 H 4.941443 4.275124 2.445864 0.000000 25 C 5.071602 6.108903 5.618818 3.837153 0.000000 26 C 5.616708 7.074929 6.880685 5.170755 1.393994 27 C 6.429825 7.953578 7.852799 6.232384 2.420635 28 C 6.741615 7.995352 7.773561 6.253295 2.805918 29 C 6.290618 7.151727 6.680322 5.202584 2.423526 30 C 5.455694 6.159852 5.506641 3.870953 1.397541 31 H 5.414607 5.668429 4.715476 3.146281 2.153801 32 H 6.838535 7.456197 6.899100 5.592542 3.400962 33 H 7.567518 8.854432 8.705166 7.261725 3.889447 34 H 7.068491 8.789455 8.833911 7.232143 3.397561 35 H 5.708174 7.334620 7.251429 5.549447 2.142120 36 O 4.855338 6.010806 5.639124 3.922374 2.389080 37 H 4.715193 5.701647 5.326756 3.790395 3.216513 26 27 28 29 30 26 C 0.000000 27 C 1.393518 0.000000 28 C 2.415195 1.388970 0.000000 29 C 2.777604 2.400653 1.392292 0.000000 30 C 2.400388 2.771424 2.410879 1.388892 0.000000 31 H 3.386461 3.855125 3.387346 2.138572 1.083895 32 H 3.861267 3.385662 2.151264 1.083709 2.143290 33 H 3.398423 2.150701 1.083530 2.152585 3.393712 34 H 2.145761 1.083956 2.147572 3.385864 3.855347 35 H 1.080793 2.149545 3.393249 3.858394 3.380522 36 O 2.689553 4.081633 4.966551 4.808630 3.702701 37 H 3.637007 5.027015 5.880065 5.629329 4.434724 31 32 33 34 35 31 H 0.000000 32 H 2.454483 0.000000 33 H 4.281178 2.482634 0.000000 34 H 4.939040 4.285794 2.479749 0.000000 35 H 4.281237 4.942053 4.289773 2.469219 0.000000 36 O 4.103153 5.784459 6.016771 4.682376 2.286802 37 H 4.665772 6.558256 6.938627 5.617587 3.197601 36 37 36 O 0.000000 37 H 0.964175 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.172557 -0.226167 0.555472 2 6 0 0.950384 -1.092013 -0.058030 3 6 0 2.351874 -0.642178 0.337206 4 6 0 3.451311 -1.541809 -0.196999 5 6 0 4.864206 -1.202303 0.233362 6 1 0 5.577570 -1.811648 -0.318404 7 1 0 5.076848 -0.141551 0.078525 8 1 0 4.976786 -1.397265 1.304334 9 8 0 3.221278 -2.485173 -0.922640 10 1 0 2.555324 0.373167 -0.021996 11 1 0 2.450873 -0.582881 1.425892 12 1 0 0.805467 -2.129105 0.256521 13 1 0 0.871533 -1.092016 -1.146138 14 6 0 -1.578087 -0.746876 0.209969 15 6 0 -1.814989 -1.762568 -0.715937 16 6 0 -3.113095 -2.197186 -0.981200 17 6 0 -4.192682 -1.624982 -0.323212 18 6 0 -3.968149 -0.610579 0.604946 19 6 0 -2.676325 -0.176316 0.864994 20 1 0 -2.508629 0.616029 1.583907 21 1 0 -4.803248 -0.154114 1.123415 22 1 0 -5.200985 -1.963753 -0.529510 23 1 0 -3.273356 -2.988423 -1.704174 24 1 0 -0.993996 -2.232086 -1.240795 25 6 0 -0.032881 1.231735 0.101569 26 6 0 0.270247 2.252565 1.001146 27 6 0 0.410075 3.566950 0.559863 28 6 0 0.250888 3.879009 -0.784204 29 6 0 -0.054787 2.865402 -1.688439 30 6 0 -0.197035 1.555931 -1.247901 31 1 0 -0.453638 0.782285 -1.962363 32 1 0 -0.189397 3.095680 -2.738810 33 1 0 0.358934 4.901568 -1.125870 34 1 0 0.644126 4.347764 1.274364 35 1 0 0.394504 2.016348 2.048464 36 8 0 -0.026629 -0.230603 1.990811 37 1 0 -0.336289 -1.085479 2.311642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4347832 0.2900831 0.2067364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8707488877 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.02D-06 NBF= 621 NBsUse= 618 1.00D-06 EigRej= 8.92D-07 NBFU= 618 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000109 -0.000169 0.000900 Ang= 0.11 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) = -809.336673158 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0043 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 -0.000064347 -0.000177536 -0.000053135 2 6 0.000035979 0.000022130 -0.000024952 3 6 0.000015256 -0.000082428 -0.000040250 4 6 -0.000015607 0.000077001 -0.000002201 5 6 0.000000357 0.000032965 0.000016577 6 1 0.000002533 -0.000001685 0.000000688 7 1 -0.000009459 -0.000020015 0.000008297 8 1 0.000013994 -0.000021817 -0.000014911 9 8 0.000001403 -0.000041333 0.000003140 10 1 0.000026764 0.000020578 -0.000012101 11 1 -0.000035102 0.000029177 -0.000003890 12 1 -0.000008318 0.000042063 0.000009457 13 1 0.000028825 0.000023196 -0.000060738 14 6 0.000025260 0.000134601 -0.000016144 15 6 -0.000051396 -0.000001197 0.000029168 16 6 -0.000000207 -0.000011908 0.000048460 17 6 0.000007216 0.000022746 -0.000042082 18 6 -0.000022624 -0.000018704 0.000005397 19 6 0.000048308 -0.000062756 0.000121320 20 1 0.000018703 -0.000008720 -0.000032567 21 1 0.000016277 -0.000001858 -0.000002485 22 1 0.000000557 0.000005219 -0.000002053 23 1 0.000007583 0.000004697 0.000000358 24 1 -0.000003223 -0.000040801 -0.000011683 25 6 0.000003958 0.000057977 -0.000088559 26 6 0.000021970 -0.000038223 -0.000003374 27 6 -0.000010176 0.000043883 0.000028946 28 6 -0.000031885 -0.000013470 0.000002079 29 6 0.000019882 -0.000035585 0.000006023 30 6 -0.000000405 0.000010456 -0.000000952 31 1 -0.000007233 0.000000169 0.000010987 32 1 -0.000000137 -0.000009746 -0.000002484 33 1 -0.000007060 -0.000003535 0.000001937 34 1 -0.000001359 0.000007419 0.000002099 35 1 -0.000005358 0.000012606 -0.000005503 36 8 0.000001723 -0.000004974 0.000205818 37 1 -0.000022650 0.000049410 -0.000080684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205818 RMS 0.000041920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118789 RMS 0.000027642 Search for a local minimum. Step number 8 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -4.30D-06 DEPred=-3.96D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 9.7897D-01 8.4619D-02 Trust test= 1.08D+00 RLast= 2.82D-02 DXMaxT set to 5.82D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00214 0.00253 0.00336 0.00436 0.00538 Eigenvalues --- 0.00619 0.00698 0.01447 0.01501 0.01972 Eigenvalues --- 0.02140 0.02149 0.02163 0.02173 0.02184 Eigenvalues --- 0.02193 0.02197 0.02202 0.02207 0.02211 Eigenvalues --- 0.02213 0.02220 0.02221 0.02225 0.02254 Eigenvalues --- 0.02862 0.03644 0.04109 0.04760 0.05259 Eigenvalues --- 0.05416 0.07184 0.07395 0.07623 0.08480 Eigenvalues --- 0.09661 0.09980 0.12399 0.13242 0.15736 Eigenvalues --- 0.15966 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16026 0.16417 0.16486 0.17445 0.18217 Eigenvalues --- 0.21866 0.21985 0.22000 0.22006 0.22074 Eigenvalues --- 0.22311 0.23639 0.23968 0.24992 0.25020 Eigenvalues --- 0.25315 0.26592 0.29308 0.29967 0.30108 Eigenvalues --- 0.30655 0.30818 0.32644 0.34132 0.34325 Eigenvalues --- 0.34394 0.34490 0.34765 0.34856 0.34994 Eigenvalues --- 0.35470 0.35516 0.35519 0.35544 0.35552 Eigenvalues --- 0.35562 0.35572 0.35582 0.35958 0.36079 Eigenvalues --- 0.39898 0.42308 0.42481 0.42928 0.43211 Eigenvalues --- 0.45986 0.46365 0.46791 0.46867 0.47048 Eigenvalues --- 0.47170 0.47356 0.47440 0.54837 0.99003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.60249848D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71473 -0.33066 -0.24903 -0.02864 -0.03819 RFO-DIIS coefs: -0.08513 0.01691 Iteration 1 RMS(Cart)= 0.00358433 RMS(Int)= 0.00001287 Iteration 2 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91965 -0.00012 0.00110 -0.00111 -0.00001 2.91965 R2 2.90676 -0.00008 0.00019 -0.00050 -0.00031 2.90644 R3 2.89752 -0.00002 0.00010 0.00004 0.00014 2.89766 R4 2.72639 -0.00002 -0.00027 0.00011 -0.00016 2.72623 R5 2.88004 -0.00002 0.00032 -0.00024 0.00008 2.88012 R6 2.06621 0.00004 -0.00044 0.00037 -0.00007 2.06614 R7 2.06162 -0.00005 0.00017 -0.00028 -0.00011 2.06151 R8 2.86807 0.00001 -0.00026 0.00018 -0.00008 2.86799 R9 2.07125 -0.00000 -0.00007 0.00003 -0.00004 2.07121 R10 2.06884 0.00000 0.00001 0.00001 0.00001 2.06885 R11 2.86388 0.00001 0.00003 0.00003 0.00006 2.86395 R12 2.29071 -0.00000 0.00002 -0.00001 0.00001 2.29072 R13 2.05680 0.00000 -0.00001 0.00001 -0.00000 2.05679 R14 2.06524 0.00001 0.00002 0.00001 0.00003 2.06527 R15 2.06808 -0.00001 -0.00001 -0.00002 -0.00004 2.06804 R16 2.63551 0.00005 0.00024 0.00001 0.00026 2.63577 R17 2.64611 -0.00011 0.00015 -0.00039 -0.00024 2.64586 R18 2.63503 -0.00001 -0.00024 0.00009 -0.00014 2.63488 R19 2.04401 -0.00001 -0.00008 0.00003 -0.00005 2.04396 R20 2.62248 0.00005 0.00001 0.00014 0.00015 2.62264 R21 2.04792 -0.00001 0.00004 -0.00004 -0.00001 2.04791 R22 2.63270 -0.00001 -0.00016 0.00007 -0.00009 2.63261 R23 2.04754 0.00000 -0.00001 0.00001 -0.00000 2.04754 R24 2.62190 -0.00000 0.00017 -0.00010 0.00007 2.62197 R25 2.04803 0.00000 -0.00003 0.00002 -0.00001 2.04802 R26 2.04647 0.00003 -0.00004 0.00014 0.00010 2.04657 R27 2.63427 -0.00002 0.00013 -0.00008 0.00005 2.63432 R28 2.64097 0.00002 -0.00024 0.00020 -0.00005 2.64092 R29 2.63337 -0.00003 0.00008 -0.00012 -0.00003 2.63333 R30 2.04240 0.00001 -0.00002 0.00001 -0.00001 2.04240 R31 2.62477 0.00004 -0.00003 0.00011 0.00008 2.62486 R32 2.04838 -0.00000 -0.00001 -0.00000 -0.00002 2.04836 R33 2.63105 -0.00003 0.00002 -0.00010 -0.00008 2.63097 R34 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R35 2.62463 0.00002 0.00000 0.00005 0.00005 2.62468 R36 2.04791 0.00001 -0.00001 0.00004 0.00003 2.04794 R37 2.04827 0.00001 -0.00005 0.00007 0.00002 2.04829 R38 1.82203 0.00004 -0.00028 0.00026 -0.00003 1.82200 A1 1.96625 0.00005 0.00053 -0.00009 0.00044 1.96670 A2 1.92740 0.00002 -0.00027 0.00018 -0.00009 1.92731 A3 1.89633 -0.00010 0.00031 -0.00129 -0.00098 1.89535 A4 1.91625 -0.00003 -0.00059 0.00050 -0.00009 1.91616 A5 1.89109 0.00001 0.00010 -0.00006 0.00004 1.89113 A6 1.86316 0.00005 -0.00009 0.00077 0.00068 1.86384 A7 1.98229 -0.00005 -0.00073 -0.00012 -0.00085 1.98144 A8 1.89757 0.00003 -0.00039 0.00046 0.00007 1.89764 A9 1.92146 -0.00002 0.00124 -0.00108 0.00015 1.92161 A10 1.90417 -0.00001 -0.00028 0.00008 -0.00019 1.90398 A11 1.90193 0.00005 -0.00025 0.00058 0.00032 1.90226 A12 1.85183 0.00000 0.00049 0.00010 0.00060 1.85243 A13 1.98222 -0.00002 0.00015 -0.00020 -0.00005 1.98216 A14 1.93813 0.00003 -0.00033 0.00067 0.00034 1.93847 A15 1.93588 -0.00003 0.00008 -0.00066 -0.00057 1.93531 A16 1.87474 0.00001 0.00027 0.00026 0.00053 1.87527 A17 1.89296 0.00001 -0.00042 0.00003 -0.00039 1.89257 A18 1.83272 0.00000 0.00026 -0.00008 0.00018 1.83290 A19 2.02931 0.00001 -0.00011 0.00009 -0.00006 2.02925 A20 2.13475 -0.00000 0.00022 -0.00009 0.00009 2.13484 A21 2.11911 -0.00000 0.00001 0.00000 -0.00003 2.11909 A22 1.91949 0.00000 -0.00007 0.00006 -0.00002 1.91947 A23 1.93756 -0.00002 -0.00016 -0.00023 -0.00039 1.93717 A24 1.91123 0.00002 0.00023 0.00020 0.00043 1.91166 A25 1.92202 -0.00000 -0.00011 -0.00010 -0.00021 1.92181 A26 1.90598 0.00001 0.00018 0.00010 0.00027 1.90625 A27 1.86664 -0.00000 -0.00004 -0.00002 -0.00006 1.86657 A28 2.15421 0.00009 -0.00072 0.00069 -0.00005 2.15416 A29 2.06424 -0.00012 0.00115 -0.00105 0.00008 2.06432 A30 2.06472 0.00003 -0.00038 0.00037 -0.00002 2.06470 A31 2.10764 -0.00002 0.00029 -0.00025 0.00004 2.10768 A32 2.10522 0.00001 -0.00025 0.00017 -0.00009 2.10513 A33 2.07031 0.00001 -0.00003 0.00009 0.00005 2.07037 A34 2.10076 -0.00001 0.00000 -0.00005 -0.00005 2.10071 A35 2.08536 0.00000 0.00013 -0.00006 0.00007 2.08542 A36 2.09707 0.00001 -0.00013 0.00012 -0.00002 2.09705 A37 2.08372 -0.00000 -0.00007 0.00005 -0.00003 2.08369 A38 2.09988 0.00001 -0.00008 0.00006 -0.00002 2.09987 A39 2.09958 -0.00000 0.00015 -0.00010 0.00004 2.09963 A40 2.09766 0.00001 0.00008 -0.00002 0.00007 2.09773 A41 2.09579 0.00001 0.00001 0.00013 0.00015 2.09593 A42 2.08972 -0.00002 -0.00009 -0.00012 -0.00021 2.08951 A43 2.11185 0.00000 0.00009 -0.00010 -0.00001 2.11185 A44 2.07970 0.00001 0.00035 -0.00001 0.00035 2.08004 A45 2.09164 -0.00002 -0.00044 0.00010 -0.00034 2.09130 A46 2.12359 0.00005 -0.00068 0.00073 0.00004 2.12364 A47 2.08946 -0.00006 0.00058 -0.00065 -0.00007 2.08939 A48 2.07007 0.00000 0.00012 -0.00010 0.00002 2.07009 A49 2.10388 -0.00001 0.00014 -0.00015 -0.00001 2.10387 A50 2.08321 0.00000 -0.00027 0.00013 -0.00014 2.08308 A51 2.09609 0.00001 0.00013 0.00002 0.00015 2.09624 A52 2.10231 0.00002 -0.00025 0.00024 -0.00002 2.10229 A53 2.08560 -0.00002 0.00021 -0.00021 0.00000 2.08560 A54 2.09527 -0.00000 0.00004 -0.00003 0.00002 2.09529 A55 2.08296 0.00001 -0.00000 0.00002 0.00002 2.08298 A56 2.10103 0.00001 0.00006 0.00005 0.00010 2.10113 A57 2.09919 -0.00001 -0.00006 -0.00007 -0.00012 2.09907 A58 2.09771 -0.00003 0.00028 -0.00028 0.00000 2.09771 A59 2.09677 0.00001 -0.00008 0.00006 -0.00002 2.09675 A60 2.08869 0.00002 -0.00020 0.00022 0.00002 2.08871 A61 2.10942 0.00001 -0.00029 0.00028 -0.00001 2.10941 A62 2.09292 -0.00001 0.00037 -0.00025 0.00012 2.09303 A63 2.08073 -0.00001 -0.00008 -0.00002 -0.00010 2.08063 A64 1.87684 0.00008 -0.00067 0.00103 0.00036 1.87719 D1 -3.08341 0.00003 0.00059 0.00079 0.00138 -3.08203 D2 -0.96002 0.00001 -0.00053 0.00115 0.00062 -0.95940 D3 1.06169 0.00002 0.00052 0.00093 0.00145 1.06315 D4 1.05010 0.00002 0.00119 0.00006 0.00124 1.05134 D5 -3.10970 0.00000 0.00006 0.00042 0.00048 -3.10922 D6 -1.08798 0.00001 0.00111 0.00020 0.00132 -1.08667 D7 -0.98787 0.00001 0.00127 -0.00022 0.00105 -0.98682 D8 1.13552 -0.00001 0.00015 0.00014 0.00029 1.13581 D9 -3.12595 -0.00000 0.00120 -0.00007 0.00112 -3.12483 D10 -0.15858 -0.00004 0.00451 -0.00183 0.00269 -0.15590 D11 2.97649 -0.00002 0.00254 0.00109 0.00363 2.98013 D12 1.99730 -0.00001 0.00409 -0.00128 0.00282 2.00012 D13 -1.15081 0.00001 0.00213 0.00164 0.00376 -1.14704 D14 -2.25714 0.00004 0.00373 -0.00012 0.00361 -2.25353 D15 0.87794 0.00006 0.00176 0.00280 0.00455 0.88249 D16 -1.99093 0.00005 -0.00350 0.00084 -0.00266 -1.99359 D17 1.13831 0.00003 -0.00178 -0.00129 -0.00307 1.13524 D18 2.11377 -0.00000 -0.00357 0.00046 -0.00310 2.11067 D19 -1.04017 -0.00002 -0.00185 -0.00166 -0.00351 -1.04368 D20 0.06750 -0.00003 -0.00333 -0.00015 -0.00348 0.06401 D21 -3.08645 -0.00004 -0.00161 -0.00228 -0.00389 -3.09034 D22 -1.31604 -0.00005 -0.01390 0.00020 -0.01370 -1.32974 D23 0.82559 -0.00004 -0.01300 -0.00074 -0.01373 0.81186 D24 2.88842 -0.00004 -0.01368 0.00024 -0.01345 2.87497 D25 3.08097 -0.00000 0.00089 0.00046 0.00134 3.08231 D26 -1.08718 0.00002 0.00110 0.00115 0.00225 -1.08493 D27 0.94379 0.00002 0.00127 0.00106 0.00233 0.94611 D28 0.96126 -0.00000 0.00208 -0.00011 0.00197 0.96323 D29 3.07630 0.00002 0.00229 0.00058 0.00287 3.07917 D30 -1.17592 0.00002 0.00247 0.00049 0.00295 -1.17297 D31 -1.05339 -0.00003 0.00178 -0.00059 0.00119 -1.05220 D32 1.06165 -0.00001 0.00199 0.00010 0.00209 1.06374 D33 3.09261 -0.00001 0.00216 0.00001 0.00217 3.09478 D34 -3.07529 0.00001 -0.00383 0.00066 -0.00317 -3.07846 D35 0.06038 0.00003 -0.00336 0.00067 -0.00269 0.05769 D36 1.05772 -0.00002 -0.00370 -0.00025 -0.00395 1.05377 D37 -2.08979 -0.00000 -0.00324 -0.00024 -0.00348 -2.09327 D38 -0.91457 -0.00003 -0.00393 -0.00030 -0.00423 -0.91880 D39 2.22110 -0.00002 -0.00347 -0.00029 -0.00376 2.21734 D40 -2.99610 0.00001 -0.00306 -0.00201 -0.00507 -3.00117 D41 -0.86457 -0.00001 -0.00336 -0.00225 -0.00561 -0.87018 D42 1.19258 -0.00001 -0.00337 -0.00229 -0.00566 1.18692 D43 0.15136 -0.00001 -0.00352 -0.00202 -0.00553 0.14582 D44 2.28289 -0.00003 -0.00382 -0.00225 -0.00607 2.27682 D45 -1.94314 -0.00003 -0.00383 -0.00229 -0.00613 -1.94927 D46 3.13518 -0.00000 -0.00066 0.00042 -0.00023 3.13495 D47 -0.00253 -0.00001 -0.00040 -0.00017 -0.00057 -0.00310 D48 0.00011 -0.00003 0.00132 -0.00249 -0.00117 -0.00107 D49 -3.13761 -0.00003 0.00158 -0.00308 -0.00151 -3.13912 D50 -3.13212 0.00000 0.00127 -0.00088 0.00040 -3.13172 D51 0.01023 -0.00000 0.00198 -0.00143 0.00056 0.01079 D52 0.00330 0.00002 -0.00058 0.00188 0.00130 0.00459 D53 -3.13754 0.00002 0.00013 0.00133 0.00146 -3.13609 D54 -0.00221 0.00001 -0.00101 0.00117 0.00017 -0.00204 D55 -3.14084 0.00001 -0.00123 0.00115 -0.00008 -3.14092 D56 3.13558 0.00002 -0.00126 0.00176 0.00050 3.13608 D57 -0.00305 0.00002 -0.00148 0.00173 0.00025 -0.00280 D58 0.00093 0.00001 -0.00007 0.00081 0.00074 0.00167 D59 -3.14093 0.00000 -0.00016 0.00010 -0.00006 -3.14099 D60 3.13954 0.00001 0.00015 0.00084 0.00099 3.14053 D61 -0.00232 0.00000 0.00007 0.00013 0.00020 -0.00212 D62 0.00244 -0.00002 0.00080 -0.00142 -0.00062 0.00182 D63 3.13887 -0.00001 0.00096 -0.00121 -0.00025 3.13862 D64 -3.13888 -0.00001 0.00089 -0.00071 0.00018 -3.13870 D65 -0.00246 -0.00000 0.00105 -0.00050 0.00055 -0.00191 D66 -0.00462 0.00000 -0.00047 0.00006 -0.00041 -0.00503 D67 3.13622 0.00000 -0.00119 0.00061 -0.00057 3.13565 D68 -3.14106 -0.00000 -0.00063 -0.00015 -0.00078 3.14134 D69 -0.00022 -0.00000 -0.00135 0.00040 -0.00095 -0.00117 D70 3.12589 -0.00001 0.00170 -0.00180 -0.00010 3.12579 D71 -0.01797 -0.00001 0.00210 -0.00204 0.00006 -0.01791 D72 -0.00348 0.00000 -0.00000 0.00031 0.00030 -0.00318 D73 3.13584 0.00000 0.00040 0.00006 0.00047 3.13631 D74 -3.12360 0.00001 -0.00178 0.00174 -0.00004 -3.12364 D75 0.03448 0.00001 -0.00165 0.00140 -0.00025 0.03423 D76 0.00602 -0.00000 -0.00012 -0.00031 -0.00043 0.00558 D77 -3.11908 -0.00001 0.00000 -0.00065 -0.00065 -3.11973 D78 -0.00137 0.00000 0.00008 0.00005 0.00013 -0.00124 D79 3.13958 0.00000 0.00012 -0.00012 -0.00000 3.13958 D80 -3.14067 0.00000 -0.00033 0.00029 -0.00003 -3.14070 D81 0.00028 -0.00000 -0.00029 0.00013 -0.00017 0.00011 D82 0.00374 -0.00001 -0.00004 -0.00040 -0.00044 0.00330 D83 3.14056 -0.00000 -0.00022 -0.00001 -0.00023 3.14033 D84 -3.13720 -0.00000 -0.00007 -0.00023 -0.00030 -3.13751 D85 -0.00039 0.00000 -0.00025 0.00016 -0.00009 -0.00048 D86 -0.00122 0.00001 -0.00009 0.00040 0.00031 -0.00091 D87 3.13326 0.00000 0.00014 0.00024 0.00038 3.13364 D88 -3.13804 0.00000 0.00009 0.00001 0.00010 -3.13794 D89 -0.00356 -0.00000 0.00032 -0.00015 0.00017 -0.00339 D90 -0.00371 -0.00000 0.00017 -0.00004 0.00013 -0.00358 D91 3.12150 0.00000 0.00005 0.00029 0.00034 3.12185 D92 -3.13823 0.00000 -0.00005 0.00011 0.00006 -3.13817 D93 -0.01301 0.00001 -0.00017 0.00045 0.00028 -0.01274 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.014735 0.001800 NO RMS Displacement 0.003583 0.001200 NO Predicted change in Energy=-1.789534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022649 0.009238 0.003907 2 6 0 0.007901 0.036097 1.548613 3 6 0 1.399032 0.014097 2.170815 4 6 0 1.388571 0.122773 3.684560 5 6 0 2.742791 0.192505 4.361372 6 1 0 2.622845 0.124708 5.441024 7 1 0 3.399880 -0.604978 4.005459 8 1 0 3.228166 1.141020 4.111672 9 8 0 0.359752 0.158388 4.324623 10 1 0 1.932172 -0.907683 1.911239 11 1 0 2.018714 0.822703 1.769919 12 1 0 -0.517411 0.936259 1.879041 13 1 0 -0.566215 -0.808219 1.932787 14 6 0 -1.385791 0.116393 -0.604644 15 6 0 -2.556410 0.044978 0.150330 16 6 0 -3.805702 0.156856 -0.458669 17 6 0 -3.903197 0.344110 -1.830358 18 6 0 -2.740750 0.417396 -2.594632 19 6 0 -1.498334 0.301757 -1.987879 20 1 0 -0.598667 0.354082 -2.588496 21 1 0 -2.803721 0.560645 -3.667044 22 1 0 -4.874401 0.431512 -2.302716 23 1 0 -4.701897 0.099022 0.147888 24 1 0 -2.513053 -0.095244 1.221940 25 6 0 0.711552 -1.263573 -0.502652 26 6 0 1.915429 -1.214801 -1.203789 27 6 0 2.530609 -2.387695 -1.637050 28 6 0 1.953381 -3.623627 -1.375057 29 6 0 0.749810 -3.680475 -0.677525 30 6 0 0.135419 -2.511134 -0.248265 31 1 0 -0.810545 -2.572779 0.277288 32 1 0 0.284436 -4.637491 -0.472568 33 1 0 2.432061 -4.534879 -1.713467 34 1 0 3.465530 -2.329921 -2.182509 35 1 0 2.369089 -0.256063 -1.411444 36 8 0 0.807469 1.123925 -0.468112 37 1 0 0.270687 1.919031 -0.371783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545010 0.000000 3 C 2.567089 1.524095 0.000000 4 C 3.927574 2.544805 1.517677 0.000000 5 C 5.140064 3.926283 2.576054 1.515535 0.000000 6 H 6.027984 4.690058 3.493453 2.146765 1.088408 7 H 5.272131 4.237049 2.784342 2.162859 1.092895 8 H 5.331979 4.261482 2.895274 2.145544 1.094359 9 O 4.336412 2.800890 2.395790 1.212196 2.383566 10 H 2.850427 2.173715 1.096037 2.121793 2.805471 11 H 2.786538 2.170505 1.094791 2.133736 2.763524 12 H 2.160361 1.093356 2.146688 2.748532 4.164619 13 H 2.176137 1.090902 2.143608 2.785075 4.224806 14 C 1.538024 2.566192 3.933049 5.108267 6.458505 15 C 2.583460 2.920782 4.441716 5.297142 6.770241 16 C 3.859020 4.311303 5.832994 6.644395 8.131225 17 C 4.346140 5.177741 6.650709 7.646314 9.084583 18 C 3.815151 4.986678 6.325341 7.521060 8.860349 19 C 2.523127 3.853064 5.076635 6.367325 7.636234 20 H 2.688030 4.193413 5.172759 6.584364 7.713113 21 H 4.665651 5.948399 7.214045 8.474262 9.764977 22 H 5.429542 6.231048 7.716390 8.669926 10.123675 23 H 4.727592 4.914080 6.428124 7.042898 8.554856 24 H 2.815015 2.545423 4.027000 4.618950 6.128844 25 C 1.533375 2.528232 3.041792 4.462404 5.468530 26 C 2.557229 3.574791 3.628335 5.095355 5.799660 27 C 3.837693 4.731519 4.642080 5.993849 6.533262 28 C 4.339006 5.072112 5.110142 6.320937 6.934886 29 C 3.821923 4.395342 4.710031 5.822413 6.660512 30 C 2.535466 3.119843 3.718261 4.896424 5.946159 31 H 2.726860 3.015354 3.893533 4.869457 6.078875 32 H 4.678424 5.099419 5.465077 6.415679 7.262185 33 H 5.422512 6.116498 6.070254 7.205642 7.703790 34 H 4.701650 5.610215 5.358756 6.689690 7.050344 35 H 2.753067 3.797697 3.721099 5.203286 5.802264 36 O 1.442660 2.426903 2.923286 4.310994 5.285540 37 H 1.962135 2.702299 3.371460 4.574945 5.612036 6 7 8 9 10 6 H 0.000000 7 H 1.788036 0.000000 8 H 1.779461 1.757634 0.000000 9 O 2.523702 3.150709 3.039525 0.000000 10 H 3.741957 2.575180 3.273941 3.071390 0.000000 11 H 3.785391 2.990573 2.654789 3.117689 1.738302 12 H 4.817421 4.716167 4.365308 2.712078 3.066206 13 H 4.831995 4.479641 4.790031 2.740917 2.500459 14 C 7.253918 6.684015 6.676982 5.229374 4.288038 15 C 7.404220 7.124735 7.096115 5.093288 4.914848 16 C 8.725458 8.510537 8.445821 6.342783 6.298643 17 C 9.772940 9.396406 9.316604 7.489394 7.044009 18 C 9.665691 9.072694 9.007003 7.586586 6.625323 19 C 8.497297 7.793251 7.762003 6.581848 5.332377 20 H 8.654706 7.770998 7.756041 6.981982 5.314585 21 H 10.611058 9.935322 9.860472 8.604424 7.463371 22 H 10.782779 10.456151 10.358540 8.449413 8.116668 23 H 9.037134 9.000847 8.926547 6.562692 6.937848 24 H 6.650300 6.555195 6.545265 4.236033 4.571129 25 C 6.395908 5.289982 5.779913 5.044633 2.728267 26 C 6.815296 5.450848 5.960478 5.905008 3.130176 27 C 7.511312 5.980938 6.781314 6.836425 3.890876 28 C 7.807506 6.336761 7.377745 7.023506 4.263395 29 C 7.444751 6.197732 7.233634 6.317476 3.973418 30 C 6.745588 5.690721 6.473976 5.299810 3.234631 31 H 6.762305 5.958118 6.693727 5.020935 3.600671 32 H 7.944637 6.783795 7.941788 6.783743 4.723244 33 H 8.540192 7.006205 8.172017 7.923367 5.152178 34 H 8.053171 6.424226 7.191695 7.627602 4.597034 35 H 6.867728 5.525134 5.761480 6.091934 3.414048 36 O 6.261942 5.451838 5.180201 4.909483 3.324710 37 H 6.522343 5.943292 5.427094 5.016376 3.995377 11 12 13 14 15 11 H 0.000000 12 H 2.541011 0.000000 13 H 3.060766 1.745988 0.000000 14 C 4.210472 2.755895 2.822262 0.000000 15 C 4.915250 2.817861 2.804635 1.394789 0.000000 16 C 6.271665 4.109162 4.140617 2.424647 1.394319 17 C 6.946947 5.057057 5.159900 2.809193 2.413802 18 C 6.470400 5.022570 5.169938 2.426226 2.776237 19 C 5.173206 4.039539 4.180014 1.400131 2.399458 20 H 5.105494 4.506043 4.668404 2.147494 3.380750 21 H 7.272215 6.010604 6.183714 3.403848 3.859976 22 H 8.015885 6.060134 6.167405 3.892705 3.397047 23 H 6.951353 4.605190 4.594869 3.400466 2.146169 24 H 4.656160 2.340591 2.191761 2.156831 1.081615 25 C 3.350492 3.467286 2.787722 2.512679 3.580261 26 C 3.606249 4.477680 4.020195 3.609585 4.839218 27 C 4.709153 5.718566 4.982850 4.761775 5.915267 28 C 5.446557 6.122624 5.021624 5.072608 6.010298 29 C 5.280029 5.427349 4.098232 4.356869 5.049301 30 C 4.328318 4.103187 2.854680 3.056956 3.733434 31 H 4.664970 3.868448 2.431881 2.887968 3.149098 32 H 6.152250 6.102435 4.601376 5.040487 5.512161 33 H 6.403789 7.179057 6.014384 6.118808 7.023793 34 H 5.258707 6.559569 5.958708 5.657687 6.880846 35 H 3.377508 4.536607 4.483833 3.858597 5.175935 36 O 2.562544 2.701788 3.374093 2.417467 3.586402 37 H 2.973957 2.579370 3.667334 2.459197 3.431786 16 17 18 19 20 16 C 0.000000 17 C 1.387839 0.000000 18 C 2.400904 1.393115 0.000000 19 C 2.771899 2.410388 1.387487 0.000000 20 H 3.854884 3.390397 2.143028 1.082996 0.000000 21 H 3.385362 2.151546 1.083767 2.142580 2.463371 22 H 2.148968 1.083512 2.153573 3.393197 4.285973 23 H 1.083708 2.147428 3.386573 3.855570 4.938558 24 H 2.135168 3.382611 3.857573 3.389721 4.287913 25 C 4.735518 5.063927 4.372692 3.088650 2.946901 26 C 5.930260 6.056335 5.126258 3.816874 3.271007 27 C 6.929080 6.992423 6.047539 4.856811 4.267898 28 C 6.949737 7.088705 6.312852 5.262939 4.879298 29 C 5.960344 6.259136 5.714181 4.757032 4.663459 30 C 4.763913 5.192865 4.728010 3.688870 3.771608 31 H 4.118678 4.744988 4.573267 3.723842 4.101722 32 H 6.301998 6.648023 6.261533 5.465401 5.492979 33 H 7.905477 7.997105 7.215224 6.238298 5.818327 34 H 7.875690 7.846820 6.799670 5.621705 4.887371 35 H 6.261495 6.314845 5.288094 3.949735 3.250431 36 O 4.713454 4.965299 4.196561 2.881385 2.658177 37 H 4.441819 4.693519 4.032954 2.890809 2.849326 21 22 23 24 25 21 H 0.000000 22 H 2.483098 0.000000 23 H 4.286009 2.479066 0.000000 24 H 4.941340 4.275119 2.445887 0.000000 25 C 5.069348 6.108716 5.620080 3.838918 0.000000 26 C 5.611614 7.072466 6.880564 5.171946 1.394020 27 C 6.424069 7.951428 7.853592 6.234395 2.420635 28 C 6.737311 7.995205 7.776259 6.256430 2.805902 29 C 6.289031 7.154120 6.684835 5.206547 2.423522 30 C 5.455495 6.162648 5.510851 3.874588 1.397516 31 H 5.417459 5.674250 4.722064 3.151045 2.153858 32 H 6.838275 7.460417 6.905290 5.597259 3.400979 33 H 7.562688 8.854187 8.708102 7.265062 3.889430 34 H 7.061355 8.786035 8.833877 7.233776 3.397560 35 H 5.701992 7.330434 7.249582 5.549404 2.142057 36 O 4.857071 6.010728 5.637641 3.920270 2.389673 37 H 4.707010 5.693254 5.320628 3.787673 3.215658 26 27 28 29 30 26 C 0.000000 27 C 1.393499 0.000000 28 C 2.415204 1.389013 0.000000 29 C 2.777619 2.400669 1.392252 0.000000 30 C 2.400405 2.771443 2.410869 1.388920 0.000000 31 H 3.386536 3.855159 3.387301 2.138543 1.083906 32 H 3.861298 3.385689 2.151229 1.083725 2.143341 33 H 3.398470 2.150802 1.083530 2.152475 3.393659 34 H 2.145740 1.083947 2.147614 3.385868 3.855357 35 H 1.080790 2.149615 3.393320 3.858406 3.380476 36 O 2.690434 4.082536 4.967384 4.809307 3.703193 37 H 3.635700 5.025539 5.878697 5.628278 4.433951 31 32 33 34 35 31 H 0.000000 32 H 2.454445 0.000000 33 H 4.281055 2.482469 0.000000 34 H 4.939068 4.285806 2.479899 0.000000 35 H 4.281245 4.942082 4.289925 2.469335 0.000000 36 O 4.103560 5.785109 6.017663 4.683321 2.287553 37 H 4.665481 6.557311 6.937190 5.615991 3.196126 36 37 36 O 0.000000 37 H 0.964162 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.172828 -0.226924 0.555059 2 6 0 0.949949 -1.092994 -0.058417 3 6 0 2.350983 -0.643779 0.339296 4 6 0 3.451060 -1.541955 -0.195917 5 6 0 4.863905 -1.200586 0.233251 6 1 0 5.577340 -1.812595 -0.315463 7 1 0 5.076494 -0.140636 0.072841 8 1 0 4.976433 -1.389825 1.305234 9 8 0 3.221733 -2.485320 -0.921788 10 1 0 2.554585 0.372753 -0.016378 11 1 0 2.448573 -0.588150 1.428309 12 1 0 0.804419 -2.130177 0.255429 13 1 0 0.872251 -1.091748 -1.146548 14 6 0 -1.578585 -0.746646 0.209724 15 6 0 -1.815985 -1.764312 -0.714090 16 6 0 -3.114288 -2.198189 -0.979206 17 6 0 -4.193761 -1.623161 -0.323326 18 6 0 -3.968796 -0.606154 0.601799 19 6 0 -2.676673 -0.172519 0.861603 20 1 0 -2.509097 0.622305 1.577879 21 1 0 -4.803648 -0.147234 1.118487 22 1 0 -5.202289 -1.961314 -0.529534 23 1 0 -3.274955 -2.990859 -1.700514 24 1 0 -0.995132 -2.235611 -1.237510 25 6 0 -0.032471 1.231068 0.101411 26 6 0 0.267798 2.252142 1.001709 27 6 0 0.408424 3.566492 0.560631 28 6 0 0.252746 3.878307 -0.783948 29 6 0 -0.049677 2.864435 -1.688918 30 6 0 -0.192580 1.554932 -1.248600 31 1 0 -0.446323 0.781062 -1.963856 32 1 0 -0.181179 3.094500 -2.739745 33 1 0 0.361177 4.900846 -1.125553 34 1 0 0.640204 4.347485 1.275662 35 1 0 0.389314 2.015946 2.049351 36 8 0 -0.026215 -0.232773 1.990238 37 1 0 -0.347636 -1.082952 2.311940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4349572 0.2900816 0.2067384 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9146573252 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.01D-06 NBF= 621 NBsUse= 618 1.00D-06 EigRej= 8.84D-07 NBFU= 618 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000099 0.000193 0.000141 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -809.336675697 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0043 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 -0.000084239 -0.000160395 0.000045377 2 6 0.000087620 0.000009867 -0.000073481 3 6 -0.000035966 -0.000027250 -0.000002739 4 6 0.000015096 0.000003142 0.000024977 5 6 -0.000010560 0.000064265 0.000020582 6 1 0.000001799 -0.000004044 -0.000000588 7 1 -0.000009988 -0.000023829 0.000004294 8 1 0.000017646 -0.000022852 -0.000014132 9 8 -0.000004031 -0.000022673 -0.000002102 10 1 0.000014689 0.000019852 0.000004241 11 1 -0.000021466 0.000008138 -0.000013538 12 1 -0.000020132 0.000016357 0.000009769 13 1 -0.000006521 0.000005608 -0.000020164 14 6 -0.000065192 -0.000034147 0.000079114 15 6 0.000042290 0.000026149 0.000008558 16 6 -0.000013886 -0.000010225 -0.000014487 17 6 0.000000935 -0.000029528 -0.000007287 18 6 -0.000005438 0.000035916 -0.000012368 19 6 0.000027326 0.000007339 0.000019711 20 1 0.000013169 0.000004089 0.000003302 21 1 -0.000004544 -0.000025039 -0.000006863 22 1 0.000003125 0.000016292 -0.000002425 23 1 0.000009635 0.000013976 0.000003694 24 1 0.000008559 -0.000018388 0.000013156 25 6 0.000051620 0.000098104 -0.000043576 26 6 -0.000017288 -0.000033207 0.000014445 27 6 -0.000028942 0.000014969 0.000009036 28 6 0.000003392 0.000001330 0.000002038 29 6 -0.000016726 -0.000023313 0.000011711 30 6 -0.000007269 -0.000028869 -0.000011024 31 1 -0.000007366 0.000009382 -0.000003081 32 1 0.000000546 0.000001118 -0.000005793 33 1 0.000007513 0.000004201 0.000000767 34 1 0.000004176 0.000004551 -0.000000278 35 1 0.000000480 0.000017932 -0.000010607 36 8 0.000052192 0.000058424 0.000001340 37 1 -0.000002251 0.000022760 -0.000031579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160395 RMS 0.000031219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100181 RMS 0.000019007 Search for a local minimum. Step number 9 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.54D-06 DEPred=-1.79D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 9.7897D-01 9.6959D-02 Trust test= 1.42D+00 RLast= 3.23D-02 DXMaxT set to 5.82D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00160 0.00231 0.00306 0.00436 0.00535 Eigenvalues --- 0.00627 0.00705 0.01441 0.01518 0.02003 Eigenvalues --- 0.02141 0.02153 0.02162 0.02174 0.02186 Eigenvalues --- 0.02192 0.02197 0.02203 0.02209 0.02212 Eigenvalues --- 0.02218 0.02220 0.02224 0.02232 0.02288 Eigenvalues --- 0.02863 0.03655 0.04068 0.04829 0.05261 Eigenvalues --- 0.05374 0.07175 0.07383 0.07685 0.08495 Eigenvalues --- 0.09656 0.10032 0.12382 0.13254 0.15822 Eigenvalues --- 0.15969 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16017 Eigenvalues --- 0.16025 0.16414 0.16465 0.17532 0.18511 Eigenvalues --- 0.21871 0.22000 0.22002 0.22014 0.22080 Eigenvalues --- 0.23020 0.23685 0.24472 0.25014 0.25046 Eigenvalues --- 0.25248 0.26453 0.29078 0.29965 0.30215 Eigenvalues --- 0.30782 0.30890 0.32985 0.34132 0.34323 Eigenvalues --- 0.34396 0.34491 0.34785 0.34810 0.34994 Eigenvalues --- 0.35455 0.35512 0.35520 0.35545 0.35552 Eigenvalues --- 0.35559 0.35572 0.35582 0.35980 0.36201 Eigenvalues --- 0.40660 0.42342 0.42428 0.43046 0.43626 Eigenvalues --- 0.46313 0.46442 0.46855 0.47047 0.47064 Eigenvalues --- 0.47321 0.47339 0.47613 0.54834 0.99004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.58106808D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31860 0.15131 -0.41323 -0.07565 0.02519 RFO-DIIS coefs: 0.01080 -0.00829 -0.00873 Iteration 1 RMS(Cart)= 0.00211938 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91965 -0.00006 0.00009 -0.00013 -0.00004 2.91961 R2 2.90644 -0.00005 0.00021 -0.00041 -0.00020 2.90625 R3 2.89766 -0.00005 0.00037 -0.00037 -0.00001 2.89765 R4 2.72623 0.00010 -0.00025 0.00037 0.00012 2.72636 R5 2.88012 -0.00002 0.00013 -0.00012 0.00001 2.88013 R6 2.06614 0.00003 -0.00014 0.00012 -0.00002 2.06612 R7 2.06151 -0.00001 -0.00008 0.00005 -0.00004 2.06147 R8 2.86799 0.00003 -0.00013 0.00015 0.00002 2.86802 R9 2.07121 -0.00001 -0.00006 0.00001 -0.00005 2.07116 R10 2.06885 -0.00000 0.00007 -0.00007 0.00001 2.06886 R11 2.86395 0.00000 0.00002 0.00001 0.00003 2.86398 R12 2.29072 0.00000 -0.00000 0.00001 0.00001 2.29073 R13 2.05679 -0.00000 -0.00001 0.00000 -0.00000 2.05679 R14 2.06527 0.00001 0.00002 0.00002 0.00004 2.06531 R15 2.06804 -0.00001 -0.00002 -0.00002 -0.00004 2.06800 R16 2.63577 -0.00004 0.00029 -0.00024 0.00005 2.63582 R17 2.64586 -0.00001 -0.00009 0.00000 -0.00009 2.64577 R18 2.63488 0.00002 -0.00011 0.00007 -0.00004 2.63484 R19 2.04396 0.00002 -0.00010 0.00011 0.00000 2.04396 R20 2.62264 0.00002 0.00004 0.00005 0.00009 2.62273 R21 2.04791 -0.00001 0.00001 -0.00002 -0.00001 2.04790 R22 2.63261 -0.00000 -0.00009 0.00003 -0.00005 2.63255 R23 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R24 2.62197 0.00000 0.00006 -0.00000 0.00005 2.62202 R25 2.04802 0.00000 -0.00001 0.00002 0.00000 2.04803 R26 2.04657 0.00001 0.00002 0.00003 0.00004 2.04661 R27 2.63432 -0.00004 0.00013 -0.00016 -0.00002 2.63429 R28 2.64092 0.00004 -0.00004 0.00006 0.00002 2.64095 R29 2.63333 -0.00002 0.00005 -0.00008 -0.00003 2.63330 R30 2.04240 0.00002 -0.00009 0.00011 0.00002 2.04242 R31 2.62486 0.00001 0.00002 0.00001 0.00003 2.62488 R32 2.04836 0.00000 -0.00002 0.00002 0.00000 2.04836 R33 2.63097 0.00001 -0.00008 0.00006 -0.00002 2.63096 R34 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R35 2.62468 0.00000 0.00004 -0.00001 0.00003 2.62471 R36 2.04794 -0.00000 0.00002 -0.00002 0.00001 2.04795 R37 2.04829 0.00000 -0.00002 0.00002 0.00001 2.04829 R38 1.82200 0.00002 -0.00004 0.00003 -0.00002 1.82198 A1 1.96670 -0.00003 0.00071 -0.00064 0.00007 1.96676 A2 1.92731 0.00004 -0.00021 0.00035 0.00015 1.92746 A3 1.89535 -0.00000 -0.00117 0.00083 -0.00034 1.89501 A4 1.91616 0.00000 0.00013 -0.00017 -0.00004 1.91612 A5 1.89113 0.00001 -0.00006 0.00003 -0.00003 1.89110 A6 1.86384 -0.00002 0.00057 -0.00037 0.00020 1.86404 A7 1.98144 0.00008 -0.00079 0.00067 -0.00012 1.98132 A8 1.89764 -0.00002 -0.00005 -0.00002 -0.00007 1.89757 A9 1.92161 -0.00004 0.00039 -0.00037 0.00002 1.92163 A10 1.90398 -0.00003 -0.00045 0.00024 -0.00021 1.90377 A11 1.90226 -0.00000 0.00054 -0.00032 0.00022 1.90247 A12 1.85243 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0.00004 2.06474 A31 2.10768 -0.00003 0.00019 -0.00024 -0.00005 2.10763 A32 2.10513 0.00001 -0.00006 -0.00000 -0.00006 2.10507 A33 2.07037 0.00002 -0.00013 0.00024 0.00011 2.07048 A34 2.10071 0.00001 -0.00005 0.00006 0.00001 2.10072 A35 2.08542 -0.00001 0.00010 -0.00011 -0.00000 2.08542 A36 2.09705 0.00000 -0.00006 0.00004 -0.00001 2.09704 A37 2.08369 0.00000 -0.00006 0.00007 0.00001 2.08370 A38 2.09987 0.00000 -0.00003 0.00003 0.00000 2.09987 A39 2.09963 -0.00001 0.00009 -0.00010 -0.00001 2.09962 A40 2.09773 -0.00002 0.00009 -0.00012 -0.00003 2.09770 A41 2.09593 0.00001 0.00007 0.00000 0.00007 2.09600 A42 2.08951 0.00001 -0.00016 0.00012 -0.00004 2.08947 A43 2.11185 0.00000 0.00008 -0.00007 0.00001 2.11186 A44 2.08004 -0.00001 0.00028 -0.00015 0.00012 2.08016 A45 2.09130 0.00001 -0.00036 0.00023 -0.00014 2.09116 A46 2.12364 0.00002 0.00014 -0.00008 0.00006 2.12370 A47 2.08939 -0.00003 -0.00002 -0.00004 -0.00006 2.08933 A48 2.07009 0.00000 -0.00010 0.00011 0.00000 2.07010 A49 2.10387 -0.00001 0.00007 -0.00008 -0.00001 2.10385 A50 2.08308 0.00000 -0.00014 0.00006 -0.00008 2.08300 A51 2.09624 0.00001 0.00007 0.00002 0.00009 2.09633 A52 2.10229 0.00002 -0.00003 0.00005 0.00002 2.10232 A53 2.08560 -0.00001 0.00006 -0.00007 -0.00001 2.08559 A54 2.09529 -0.00000 -0.00003 0.00002 -0.00001 2.09528 A55 2.08298 0.00000 -0.00003 0.00004 0.00001 2.08299 A56 2.10113 -0.00001 0.00012 -0.00010 0.00001 2.10114 A57 2.09907 0.00001 -0.00009 0.00007 -0.00002 2.09905 A58 2.09771 -0.00003 0.00008 -0.00011 -0.00004 2.09767 A59 2.09675 0.00001 -0.00006 0.00007 0.00001 2.09675 A60 2.08871 0.00001 -0.00001 0.00004 0.00003 2.08874 A61 2.10941 0.00001 0.00002 -0.00000 0.00002 2.10943 A62 2.09303 -0.00001 0.00012 -0.00010 0.00002 2.09305 A63 2.08063 0.00001 -0.00014 0.00011 -0.00003 2.08059 A64 1.87719 0.00004 0.00001 0.00025 0.00026 1.87745 D1 -3.08203 0.00002 0.00175 -0.00051 0.00124 -3.08079 D2 -0.95940 0.00002 0.00061 0.00024 0.00084 -0.95856 D3 1.06315 -0.00000 0.00131 -0.00029 0.00102 1.06417 D4 1.05134 0.00001 0.00122 -0.00008 0.00113 1.05248 D5 -3.10922 0.00001 0.00008 0.00066 0.00074 -3.10848 D6 -1.08667 -0.00001 0.00079 0.00013 0.00092 -1.08575 D7 -0.98682 0.00001 0.00133 -0.00032 0.00101 -0.98581 D8 1.13581 0.00001 0.00019 0.00043 0.00062 1.13642 D9 -3.12483 -0.00001 0.00090 -0.00010 0.00080 -3.12403 D10 -0.15590 -0.00001 0.00159 0.00043 0.00202 -0.15387 D11 2.98013 -0.00002 0.00135 0.00017 0.00152 2.98165 D12 2.00012 0.00002 0.00193 0.00030 0.00223 2.00235 D13 -1.14704 0.00002 0.00169 0.00004 0.00173 -1.14532 D14 -2.25353 0.00001 0.00265 -0.00022 0.00242 -2.25111 D15 0.88249 -0.00000 0.00241 -0.00048 0.00192 0.88441 D16 -1.99359 -0.00000 0.00062 0.00010 0.00071 -1.99287 D17 1.13524 0.00000 0.00195 -0.00076 0.00119 1.13643 D18 2.11067 0.00001 -0.00024 0.00079 0.00056 2.11123 D19 -1.04368 0.00001 0.00110 -0.00007 0.00103 -1.04266 D20 0.06401 0.00001 -0.00056 0.00106 0.00050 0.06452 D21 -3.09034 0.00001 0.00078 0.00020 0.00097 -3.08937 D22 -1.32974 0.00001 -0.00910 0.00093 -0.00817 -1.33792 D23 0.81186 -0.00002 -0.00899 0.00067 -0.00832 0.80354 D24 2.87497 -0.00003 -0.00856 0.00028 -0.00827 2.86669 D25 3.08231 -0.00000 0.00081 -0.00030 0.00052 3.08283 D26 -1.08493 0.00001 0.00120 -0.00011 0.00110 -1.08383 D27 0.94611 0.00000 0.00133 -0.00023 0.00109 0.94721 D28 0.96323 -0.00001 0.00173 -0.00090 0.00083 0.96406 D29 3.07917 -0.00000 0.00212 -0.00071 0.00141 3.08059 D30 -1.17297 -0.00000 0.00225 -0.00084 0.00141 -1.17156 D31 -1.05220 -0.00000 0.00117 -0.00054 0.00062 -1.05158 D32 1.06374 0.00001 0.00156 -0.00035 0.00120 1.06494 D33 3.09478 0.00000 0.00168 -0.00048 0.00120 3.09598 D34 -3.07846 0.00001 -0.00234 0.00021 -0.00213 -3.08058 D35 0.05769 0.00001 -0.00200 0.00015 -0.00185 0.05583 D36 1.05377 -0.00001 -0.00256 -0.00011 -0.00268 1.05110 D37 -2.09327 -0.00001 -0.00222 -0.00018 -0.00240 -2.09567 D38 -0.91880 -0.00001 -0.00273 -0.00009 -0.00282 -0.92162 D39 2.21734 -0.00001 -0.00239 -0.00015 -0.00255 2.21479 D40 -3.00117 0.00000 -0.00297 -0.00133 -0.00430 -3.00547 D41 -0.87018 -0.00002 -0.00327 -0.00152 -0.00479 -0.87497 D42 1.18692 -0.00002 -0.00330 -0.00155 -0.00485 1.18207 D43 0.14582 -0.00000 -0.00330 -0.00127 -0.00457 0.14125 D44 2.27682 -0.00002 -0.00361 -0.00145 -0.00506 2.27175 D45 -1.94927 -0.00003 -0.00364 -0.00148 -0.00512 -1.95439 D46 3.13495 -0.00001 -0.00072 0.00012 -0.00060 3.13435 D47 -0.00310 -0.00001 -0.00105 0.00020 -0.00085 -0.00395 D48 -0.00107 0.00000 -0.00048 0.00038 -0.00010 -0.00117 D49 -3.13912 -0.00000 -0.00081 0.00046 -0.00035 -3.13947 D50 -3.13172 0.00000 0.00091 -0.00033 0.00058 -3.13113 D51 0.01079 0.00001 0.00088 -0.00009 0.00080 0.01158 D52 0.00459 -0.00000 0.00068 -0.00058 0.00011 0.00470 D53 -3.13609 -0.00000 0.00065 -0.00033 0.00032 -3.13577 D54 -0.00204 0.00000 -0.00010 0.00011 0.00001 -0.00203 D55 -3.14092 0.00001 -0.00046 0.00050 0.00004 -3.14088 D56 3.13608 0.00001 0.00022 0.00003 0.00025 3.13633 D57 -0.00280 0.00001 -0.00014 0.00042 0.00028 -0.00252 D58 0.00167 -0.00000 0.00049 -0.00041 0.00008 0.00175 D59 -3.14099 0.00000 -0.00016 0.00027 0.00012 -3.14087 D60 3.14053 -0.00001 0.00085 -0.00080 0.00005 3.14058 D61 -0.00212 -0.00000 0.00021 -0.00012 0.00009 -0.00204 D62 0.00182 0.00000 -0.00028 0.00021 -0.00007 0.00175 D63 3.13862 -0.00001 0.00018 -0.00036 -0.00018 3.13844 D64 -3.13870 -0.00001 0.00036 -0.00047 -0.00011 -3.13882 D65 -0.00191 -0.00002 0.00082 -0.00105 -0.00022 -0.00213 D66 -0.00503 0.00000 -0.00031 0.00029 -0.00002 -0.00505 D67 3.13565 0.00000 -0.00028 0.00004 -0.00024 3.13541 D68 3.14134 0.00001 -0.00077 0.00086 0.00009 3.14143 D69 -0.00117 0.00001 -0.00074 0.00062 -0.00013 -0.00129 D70 3.12579 -0.00000 0.00096 -0.00074 0.00021 3.12600 D71 -0.01791 -0.00000 0.00135 -0.00101 0.00034 -0.01757 D72 -0.00318 -0.00001 -0.00036 0.00011 -0.00025 -0.00343 D73 3.13631 -0.00001 0.00003 -0.00015 -0.00013 3.13618 D74 -3.12364 0.00000 -0.00116 0.00086 -0.00030 -3.12394 D75 0.03423 0.00000 -0.00107 0.00076 -0.00031 0.03392 D76 0.00558 0.00001 0.00013 0.00002 0.00015 0.00574 D77 -3.11973 0.00001 0.00023 -0.00008 0.00015 -3.11959 D78 -0.00124 0.00000 0.00033 -0.00018 0.00015 -0.00109 D79 3.13958 0.00000 0.00023 -0.00005 0.00018 3.13976 D80 -3.14070 0.00000 -0.00007 0.00009 0.00002 -3.14068 D81 0.00011 0.00000 -0.00016 0.00022 0.00006 0.00017 D82 0.00330 0.00000 -0.00005 0.00010 0.00006 0.00336 D83 3.14033 0.00000 -0.00021 0.00018 -0.00003 3.14030 D84 -3.13751 0.00000 0.00005 -0.00002 0.00002 -3.13749 D85 -0.00048 0.00000 -0.00012 0.00006 -0.00006 -0.00054 D86 -0.00091 -0.00000 -0.00019 0.00003 -0.00016 -0.00107 D87 3.13364 -0.00001 0.00002 -0.00013 -0.00010 3.13354 D88 -3.13794 -0.00000 -0.00002 -0.00005 -0.00007 -3.13802 D89 -0.00339 -0.00000 0.00019 -0.00021 -0.00002 -0.00341 D90 -0.00358 -0.00000 0.00014 -0.00009 0.00005 -0.00353 D91 3.12185 -0.00000 0.00005 0.00001 0.00006 3.12191 D92 -3.13817 -0.00000 -0.00007 0.00006 -0.00000 -3.13817 D93 -0.01274 -0.00000 -0.00016 0.00016 0.00001 -0.01273 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010677 0.001800 NO RMS Displacement 0.002119 0.001200 NO Predicted change in Energy=-7.114811D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022546 0.008856 0.004473 2 6 0 0.007794 0.035505 1.549164 3 6 0 1.399047 0.015405 2.171169 4 6 0 1.388589 0.123164 3.684991 5 6 0 2.742828 0.191822 4.361915 6 1 0 2.622462 0.127807 5.441749 7 1 0 3.397624 -0.608836 4.008856 8 1 0 3.231106 1.137983 4.109050 9 8 0 0.359768 0.158614 4.325068 10 1 0 1.934091 -0.904973 1.910648 11 1 0 2.016821 0.825752 1.770838 12 1 0 -0.518446 0.935093 1.879637 13 1 0 -0.565279 -0.809529 1.933258 14 6 0 -1.385779 0.115818 -0.604114 15 6 0 -2.556406 0.046419 0.151088 16 6 0 -3.805607 0.158735 -0.457963 17 6 0 -3.903033 0.344405 -1.829920 18 6 0 -2.740607 0.415558 -2.594375 19 6 0 -1.498242 0.299474 -1.987537 20 1 0 -0.598630 0.349932 -2.588438 21 1 0 -2.803462 0.557378 -3.666985 22 1 0 -4.874185 0.432258 -2.302298 23 1 0 -4.701812 0.102524 0.148722 24 1 0 -2.513004 -0.092769 1.222833 25 6 0 0.711778 -1.263621 -0.502466 26 6 0 1.916006 -1.214462 -1.202948 27 6 0 2.531261 -2.387096 -1.636745 28 6 0 1.953680 -3.623168 -1.376111 29 6 0 0.749631 -3.680411 -0.679457 30 6 0 0.135220 -2.511299 -0.249554 31 1 0 -0.811091 -2.573233 0.275348 32 1 0 0.283939 -4.637522 -0.475654 33 1 0 2.432419 -4.534222 -1.714968 34 1 0 3.466554 -2.329029 -2.181535 35 1 0 2.369874 -0.255577 -1.409526 36 8 0 0.807024 1.124115 -0.466962 37 1 0 0.267371 1.918061 -0.377433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544991 0.000000 3 C 2.566977 1.524099 0.000000 4 C 3.927512 2.544806 1.517688 0.000000 5 C 5.140108 3.926374 2.576089 1.515553 0.000000 6 H 6.028074 4.690120 3.493719 2.146779 1.088406 7 H 5.273308 4.237477 2.785872 2.162622 1.092914 8 H 5.330791 4.261246 2.893442 2.145822 1.094339 9 O 4.336322 2.800836 2.395807 1.212200 2.383576 10 H 2.850016 2.173888 1.096011 2.122011 2.804589 11 H 2.786485 2.170212 1.094793 2.133609 2.764531 12 H 2.160284 1.093343 2.146531 2.748693 4.165341 13 H 2.176121 1.090882 2.143757 2.784976 4.224293 14 C 1.537921 2.566146 3.932879 5.108190 6.458531 15 C 2.583389 2.920592 4.441542 5.296919 6.770087 16 C 3.858895 4.311122 5.832778 6.644171 8.131071 17 C 4.346005 5.177663 6.650489 7.646205 9.084578 18 C 3.815027 4.986688 6.325129 7.521050 8.860478 19 C 2.522966 3.853061 5.076398 6.367296 7.636347 20 H 2.688007 4.193611 5.172667 6.584556 7.713478 21 H 4.665490 5.948421 7.213796 8.474278 9.765152 22 H 5.429405 6.230962 7.716159 8.669805 10.123657 23 H 4.727488 4.913870 6.427936 7.042628 8.554626 24 H 2.814914 2.545067 4.026808 4.618580 6.128506 25 C 1.533371 2.528342 3.042461 4.462740 5.468608 26 C 2.557257 3.574607 3.628290 5.095033 5.799049 27 C 3.837686 4.731479 4.642642 5.993995 6.532954 28 C 4.338996 5.072435 5.111754 6.322111 6.935549 29 C 3.821924 4.396033 4.712416 5.824419 6.662015 30 C 2.535430 3.120551 3.720402 4.898161 5.947447 31 H 2.726813 3.016404 3.896138 4.871839 6.080780 32 H 4.678427 5.100327 5.467986 6.418361 7.264349 33 H 5.422502 6.116844 6.071987 7.206968 7.704567 34 H 4.701652 5.610005 5.358824 6.689344 7.049482 35 H 2.753047 3.797104 3.719854 5.201968 5.800757 36 O 1.442726 2.426645 2.922237 4.310318 5.285316 37 H 1.962360 2.706136 3.375820 4.580619 5.618648 6 7 8 9 10 6 H 0.000000 7 H 1.787931 0.000000 8 H 1.779603 1.757596 0.000000 9 O 2.523432 3.149212 3.041449 0.000000 10 H 3.742881 2.575287 3.269387 3.072317 0.000000 11 H 3.785434 2.995561 2.653151 3.116887 1.738333 12 H 4.817225 4.717297 4.366988 2.711884 3.066226 13 H 4.832163 4.478056 4.789511 2.741126 2.501294 14 C 7.253868 6.684726 6.676404 5.229303 4.288074 15 C 7.403944 7.124760 7.095934 5.093012 4.915868 16 C 8.725115 8.510474 8.445820 6.342534 6.299677 17 C 9.772726 9.396785 9.316494 7.489317 7.044488 18 C 9.665640 9.073583 9.006617 7.586635 6.625091 19 C 8.497291 7.794309 7.761327 6.581871 5.331740 20 H 8.654980 7.772617 7.755273 6.982242 5.313308 21 H 10.611042 9.936400 9.860012 8.604530 7.462765 22 H 10.782517 10.456451 10.358532 8.449327 8.117248 23 H 9.036690 9.000418 8.926789 6.562363 6.939354 24 H 6.649881 6.554675 6.545212 4.235549 4.572681 25 C 6.396911 5.290987 5.777612 5.044973 2.728699 26 C 6.815626 5.452053 5.956577 5.904759 3.128992 27 C 7.512531 5.982107 6.777177 6.836610 3.890668 28 C 7.810268 6.337905 7.374779 7.024662 4.265179 29 C 7.448434 6.198928 7.232181 6.319444 3.976763 30 C 6.748495 5.691810 6.472960 5.301512 3.237699 31 H 6.765840 5.959128 6.694008 5.023358 3.604624 32 H 7.949384 6.784996 7.941144 6.786428 4.727511 33 H 8.543373 7.007313 8.168904 7.924685 5.154112 34 H 8.053756 6.425322 7.186589 7.627344 4.595905 35 H 6.866640 5.526294 5.756597 6.090784 3.411038 36 O 6.261095 5.454107 5.178441 4.908746 3.322726 37 H 6.527966 5.951741 5.433302 5.021723 3.997848 11 12 13 14 15 11 H 0.000000 12 H 2.539955 0.000000 13 H 3.060681 1.746075 0.000000 14 C 4.209762 2.755449 2.822720 0.000000 15 C 4.913792 2.816186 2.805951 1.394816 0.000000 16 C 6.270019 4.107619 4.141883 2.424618 1.394296 17 C 6.945633 5.056199 5.160782 2.809167 2.413833 18 C 6.469657 5.022419 5.170333 2.426219 2.776285 19 C 5.172815 4.039684 4.180064 1.400084 2.399471 20 H 5.105907 4.506944 4.668105 2.147546 3.380830 21 H 7.271662 6.010739 6.183900 3.403818 3.860025 22 H 8.014439 6.059198 6.168358 3.892677 3.397068 23 H 6.949413 4.603237 4.596446 3.400443 2.146141 24 H 4.654385 2.337980 2.193645 2.156822 1.081617 25 C 3.352093 3.467306 2.787441 2.512555 3.581112 26 C 3.607775 4.477664 4.019520 3.609714 4.840011 27 C 4.711546 5.718618 4.982188 4.761734 5.916307 28 C 5.449786 6.122830 5.021318 5.072275 6.011578 29 C 5.283486 5.427693 4.098442 4.356260 5.050638 30 C 4.331088 4.103457 2.855064 3.056288 3.734607 31 H 4.667619 3.868816 2.433051 2.886991 3.150261 32 H 6.156052 6.102889 4.601908 5.039713 5.513590 33 H 6.407253 7.179290 6.014074 6.118456 7.025156 34 H 5.260763 6.559561 5.957859 5.657797 6.881855 35 H 3.377667 4.536373 4.482877 3.858957 5.176384 36 O 2.561324 2.701690 3.373908 2.417408 3.585537 37 H 2.978050 2.584202 3.670470 2.456088 3.428716 16 17 18 19 20 16 C 0.000000 17 C 1.387887 0.000000 18 C 2.400925 1.393086 0.000000 19 C 2.771883 2.410369 1.387515 0.000000 20 H 3.854891 3.390348 2.142990 1.083019 0.000000 21 H 3.385415 2.151562 1.083769 2.142582 2.463245 22 H 2.149010 1.083511 2.153542 3.393184 4.285910 23 H 1.083701 2.147458 3.386575 3.855547 4.938558 24 H 2.135217 3.382691 3.857625 3.389700 4.287960 25 C 4.736227 5.064026 4.372034 3.087538 2.944827 26 C 5.931065 6.056763 5.126117 3.816369 3.269604 27 C 6.930128 6.992750 6.046860 4.855678 4.265356 28 C 6.950911 7.088629 6.311244 5.260867 4.875402 29 C 5.961400 6.258593 5.711885 4.754313 4.658936 30 C 4.764728 5.192310 4.725998 3.686357 3.767700 31 H 4.119287 4.743930 4.570691 3.720923 4.097720 32 H 6.303077 6.647133 6.258632 5.462224 5.487941 33 H 7.906762 7.997010 7.213451 6.236106 5.814222 34 H 7.876801 7.847400 6.799415 5.621020 4.885502 35 H 6.262084 6.315542 5.288790 3.950253 3.250922 36 O 4.712580 4.964900 4.196858 2.882088 2.660053 37 H 4.437439 4.688111 4.027441 2.886113 2.845616 21 22 23 24 25 21 H 0.000000 22 H 2.483127 0.000000 23 H 4.286052 2.479099 0.000000 24 H 4.941394 4.275205 2.445963 0.000000 25 C 5.068247 6.108878 5.621153 3.840152 0.000000 26 C 5.611084 7.072973 6.881641 5.172885 1.394007 27 C 6.422699 7.951877 7.855154 6.235842 2.420599 28 C 6.734646 7.995251 7.778268 6.258553 2.805893 29 C 6.285590 7.153668 6.686905 5.209094 2.423558 30 C 5.452656 6.162177 5.512492 3.876893 1.397528 31 H 5.414079 5.673268 4.723708 3.153876 2.153883 32 H 6.834005 7.459594 6.907648 5.600226 3.401026 33 H 7.559710 8.854228 8.710339 7.267351 3.889422 34 H 7.060524 8.786764 8.835425 7.235032 3.397522 35 H 5.702668 7.331204 7.250180 5.549623 2.142006 36 O 4.857668 6.010263 5.636487 3.919030 2.389898 37 H 4.701343 5.687558 5.316559 3.786129 3.215001 26 27 28 29 30 26 C 0.000000 27 C 1.393481 0.000000 28 C 2.415216 1.389029 0.000000 29 C 2.777657 2.400681 1.392242 0.000000 30 C 2.400406 2.771414 2.410846 1.388934 0.000000 31 H 3.386544 3.855134 3.387276 2.138539 1.083911 32 H 3.861340 3.385706 2.151226 1.083728 2.143377 33 H 3.398479 2.150823 1.083530 2.152453 3.393638 34 H 2.145714 1.083947 2.147624 3.385874 3.855328 35 H 1.080800 2.149662 3.393376 3.858455 3.380457 36 O 2.690810 4.082890 4.967702 4.809565 3.703353 37 H 3.634855 5.024484 5.877602 5.627315 4.433176 31 32 33 34 35 31 H 0.000000 32 H 2.454462 0.000000 33 H 4.281027 2.482446 0.000000 34 H 4.939044 4.285815 2.479919 0.000000 35 H 4.281222 4.942133 4.289990 2.469394 0.000000 36 O 4.103621 5.785340 6.017991 4.683702 2.287898 37 H 4.664860 6.556340 6.936021 5.614920 3.195377 36 37 36 O 0.000000 37 H 0.964153 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.172506 -0.226937 0.554556 2 6 0 0.950449 -1.092630 -0.059078 3 6 0 2.351267 -0.643985 0.340053 4 6 0 3.451636 -1.541384 -0.195896 5 6 0 4.864559 -1.198935 0.232216 6 1 0 5.577829 -1.813519 -0.313824 7 1 0 5.077484 -0.139784 0.066918 8 1 0 4.976976 -1.383188 1.305058 9 8 0 3.222517 -2.484812 -0.921757 10 1 0 2.555095 0.373253 -0.013385 11 1 0 2.448010 -0.590651 1.429259 12 1 0 0.804668 -2.129994 0.254007 13 1 0 0.873316 -1.090472 -1.147227 14 6 0 -1.578092 -0.746897 0.209349 15 6 0 -1.815204 -1.766142 -0.712838 16 6 0 -3.113402 -2.200618 -0.977364 17 6 0 -4.193067 -1.624631 -0.322540 18 6 0 -3.968370 -0.606016 0.600835 19 6 0 -2.676301 -0.171778 0.860049 20 1 0 -2.509059 0.624482 1.574844 21 1 0 -4.803318 -0.146196 1.116572 22 1 0 -5.201515 -1.963341 -0.528220 23 1 0 -3.273887 -2.994518 -1.697347 24 1 0 -0.994176 -2.237973 -1.235508 25 6 0 -0.032674 1.231217 0.101279 26 6 0 0.268101 2.252088 1.001620 27 6 0 0.407960 3.566591 0.560813 28 6 0 0.250826 3.878820 -0.783517 29 6 0 -0.052355 2.865205 -1.688505 30 6 0 -0.194376 1.555502 -1.248453 31 1 0 -0.448674 0.781808 -1.963711 32 1 0 -0.185085 3.095608 -2.739107 33 1 0 0.358640 4.901497 -1.124901 34 1 0 0.640323 4.347401 1.275855 35 1 0 0.390714 2.015500 2.049056 36 8 0 -0.025571 -0.233426 1.989766 37 1 0 -0.353618 -1.080824 2.312092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4349203 0.2901207 0.2067128 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9138773282 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.00D-06 NBF= 621 NBsUse= 618 1.00D-06 EigRej= 8.80D-07 NBFU= 618 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000055 -0.000151 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) = -809.336676528 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0042 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 -0.000065191 -0.000127674 0.000062613 2 6 0.000091000 0.000023938 -0.000073025 3 6 -0.000050681 -0.000002289 -0.000003672 4 6 0.000017600 -0.000025238 0.000033506 5 6 -0.000015217 0.000073004 0.000014241 6 1 -0.000000279 -0.000005116 -0.000002523 7 1 -0.000009218 -0.000024143 0.000003309 8 1 0.000018751 -0.000022394 -0.000013729 9 8 -0.000002369 -0.000014418 -0.000006235 10 1 0.000010858 0.000007597 0.000006567 11 1 -0.000008582 0.000000246 -0.000012210 12 1 -0.000016004 0.000004516 0.000010770 13 1 -0.000017152 -0.000016984 -0.000009376 14 6 -0.000080879 -0.000021270 0.000106906 15 6 0.000060373 0.000014109 -0.000004056 16 6 -0.000021240 -0.000008937 -0.000039253 17 6 -0.000005188 -0.000024589 0.000021945 18 6 0.000014372 0.000031023 -0.000012958 19 6 0.000006955 0.000008674 -0.000037685 20 1 0.000009756 0.000006399 0.000016689 21 1 -0.000009811 -0.000021651 -0.000003679 22 1 0.000001651 0.000011290 -0.000000856 23 1 0.000005588 0.000010904 0.000004272 24 1 0.000004036 -0.000007400 0.000010698 25 6 0.000022996 0.000076252 -0.000053370 26 6 -0.000011362 -0.000017824 0.000040210 27 6 -0.000015269 -0.000002479 0.000007660 28 6 0.000006818 0.000007591 -0.000011096 29 6 -0.000015866 -0.000008730 0.000024436 30 6 0.000005702 -0.000040446 0.000004665 31 1 -0.000006001 0.000014906 -0.000002537 32 1 0.000000055 0.000004358 -0.000005621 33 1 0.000010164 0.000005824 -0.000000810 34 1 0.000003404 0.000002529 -0.000003077 35 1 0.000000040 0.000011580 -0.000017892 36 8 0.000054341 0.000070065 -0.000060193 37 1 0.000005851 0.000006778 0.000005366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127674 RMS 0.000031385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110445 RMS 0.000017023 Search for a local minimum. Step number 10 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -8.31D-07 DEPred=-7.11D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.07D-02 DXMaxT set to 5.82D-01 ITU= 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00120 0.00229 0.00316 0.00435 0.00532 Eigenvalues --- 0.00656 0.00754 0.01455 0.01604 0.02012 Eigenvalues --- 0.02132 0.02154 0.02162 0.02175 0.02186 Eigenvalues --- 0.02191 0.02197 0.02203 0.02208 0.02211 Eigenvalues --- 0.02215 0.02220 0.02224 0.02245 0.02280 Eigenvalues --- 0.02863 0.03691 0.04057 0.04819 0.05259 Eigenvalues --- 0.05385 0.07169 0.07373 0.07715 0.08477 Eigenvalues --- 0.09657 0.10040 0.12322 0.13224 0.15863 Eigenvalues --- 0.15981 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16016 Eigenvalues --- 0.16039 0.16349 0.16468 0.17653 0.18690 Eigenvalues --- 0.21865 0.22000 0.22002 0.22012 0.22019 Eigenvalues --- 0.23158 0.23646 0.24312 0.24919 0.25021 Eigenvalues --- 0.25122 0.26388 0.28676 0.29956 0.30226 Eigenvalues --- 0.30717 0.30838 0.33036 0.34138 0.34320 Eigenvalues --- 0.34396 0.34490 0.34747 0.34861 0.34995 Eigenvalues --- 0.35455 0.35510 0.35520 0.35548 0.35552 Eigenvalues --- 0.35556 0.35572 0.35582 0.35980 0.36180 Eigenvalues --- 0.40714 0.42371 0.42482 0.43034 0.43401 Eigenvalues --- 0.46337 0.46528 0.46852 0.47054 0.47115 Eigenvalues --- 0.47274 0.47408 0.47843 0.54821 0.99005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.06585731D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14894 0.21223 -0.27787 -0.14351 0.01136 RFO-DIIS coefs: 0.01670 0.01531 0.02834 -0.01151 Iteration 1 RMS(Cart)= 0.00174160 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91961 -0.00005 -0.00018 0.00004 -0.00014 2.91947 R2 2.90625 -0.00001 -0.00001 -0.00006 -0.00007 2.90618 R3 2.89765 -0.00004 0.00022 -0.00029 -0.00007 2.89758 R4 2.72636 0.00011 -0.00004 0.00026 0.00022 2.72657 R5 2.88013 -0.00003 0.00003 -0.00008 -0.00005 2.88008 R6 2.06612 0.00001 0.00001 -0.00000 0.00001 2.06613 R7 2.06147 0.00002 -0.00011 0.00011 0.00000 2.06147 R8 2.86802 0.00003 -0.00002 0.00008 0.00006 2.86808 R9 2.07116 -0.00000 -0.00004 0.00001 -0.00003 2.07113 R10 2.06886 -0.00000 0.00004 -0.00003 0.00001 2.06887 R11 2.86398 -0.00000 0.00002 -0.00002 0.00000 2.86398 R12 2.29073 -0.00000 -0.00000 0.00000 0.00000 2.29073 R13 2.05679 -0.00000 -0.00000 -0.00000 -0.00001 2.05678 R14 2.06531 0.00001 0.00002 0.00002 0.00004 2.06535 R15 2.06800 -0.00001 -0.00002 -0.00001 -0.00003 2.06797 R16 2.63582 -0.00005 0.00017 -0.00018 -0.00001 2.63581 R17 2.64577 0.00003 -0.00016 0.00014 -0.00002 2.64575 R18 2.63484 0.00003 -0.00004 0.00005 0.00001 2.63485 R19 2.04396 0.00001 -0.00004 0.00005 0.00001 2.04397 R20 2.62273 -0.00001 0.00006 -0.00003 0.00003 2.62276 R21 2.04790 -0.00000 -0.00000 -0.00001 -0.00001 2.04789 R22 2.63255 0.00001 -0.00003 0.00002 -0.00002 2.63253 R23 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R24 2.62202 -0.00000 0.00001 0.00001 0.00002 2.62204 R25 2.04803 0.00000 -0.00000 0.00001 0.00000 2.04803 R26 2.04661 -0.00000 0.00004 -0.00002 0.00002 2.04663 R27 2.63429 -0.00003 0.00007 -0.00011 -0.00004 2.63425 R28 2.64095 0.00003 0.00003 0.00001 0.00005 2.64099 R29 2.63330 -0.00001 0.00000 -0.00003 -0.00002 2.63327 R30 2.04242 0.00001 -0.00006 0.00008 0.00002 2.04244 R31 2.62488 -0.00001 0.00004 -0.00003 0.00001 2.62489 R32 2.04836 0.00000 -0.00001 0.00002 0.00001 2.04837 R33 2.63096 0.00002 -0.00007 0.00008 0.00001 2.63096 R34 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04757 R35 2.62471 -0.00001 0.00004 -0.00003 0.00001 2.62471 R36 2.04795 -0.00000 0.00002 -0.00002 -0.00000 2.04795 R37 2.04829 0.00000 0.00001 0.00000 0.00001 2.04830 R38 1.82198 0.00000 0.00004 -0.00004 -0.00000 1.82198 A1 1.96676 -0.00004 0.00028 -0.00027 0.00001 1.96677 A2 1.92746 0.00000 -0.00013 0.00014 0.00001 1.92747 A3 1.89501 0.00003 -0.00089 0.00071 -0.00018 1.89483 A4 1.91612 0.00003 0.00031 -0.00014 0.00017 1.91628 A5 1.89110 0.00000 -0.00015 0.00010 -0.00006 1.89104 A6 1.86404 -0.00002 0.00060 -0.00055 0.00005 1.86409 A7 1.98132 0.00008 -0.00038 0.00051 0.00013 1.98145 A8 1.89757 -0.00002 0.00006 -0.00007 -0.00001 1.89756 A9 1.92163 -0.00004 -0.00007 -0.00010 -0.00017 1.92146 A10 1.90377 -0.00002 -0.00033 0.00018 -0.00015 1.90362 A11 1.90247 -0.00001 0.00052 -0.00037 0.00015 1.90262 A12 1.85260 0.00001 0.00024 -0.00020 0.00004 1.85264 A13 1.98215 -0.00001 -0.00009 0.00005 -0.00004 1.98211 A14 1.93873 0.00001 0.00018 0.00003 0.00021 1.93894 A15 1.93489 -0.00001 -0.00019 -0.00006 -0.00026 1.93463 A16 1.87558 -0.00000 0.00023 -0.00008 0.00016 1.87573 A17 1.89238 0.00001 -0.00017 0.00010 -0.00008 1.89230 A18 1.83297 -0.00000 0.00006 -0.00004 0.00002 1.83299 A19 2.02926 0.00001 -0.00004 0.00005 0.00003 2.02929 A20 2.13484 -0.00002 -0.00001 -0.00004 -0.00004 2.13481 A21 2.11907 0.00000 0.00001 -0.00002 0.00001 2.11908 A22 1.91947 -0.00000 -0.00001 0.00000 -0.00000 1.91947 A23 1.93680 -0.00003 -0.00020 -0.00013 -0.00033 1.93646 A24 1.91204 0.00003 0.00021 0.00012 0.00033 1.91237 A25 1.92162 -0.00000 -0.00010 -0.00007 -0.00017 1.92145 A26 1.90651 0.00001 0.00014 0.00009 0.00023 1.90674 A27 1.86652 -0.00000 -0.00003 -0.00002 -0.00005 1.86647 A28 2.15415 0.00004 0.00006 0.00005 0.00012 2.15427 A29 2.06427 -0.00006 -0.00001 -0.00015 -0.00016 2.06412 A30 2.06474 0.00002 -0.00006 0.00010 0.00004 2.06478 A31 2.10763 -0.00002 0.00005 -0.00011 -0.00006 2.10757 A32 2.10507 0.00001 -0.00001 0.00000 -0.00000 2.10507 A33 2.07048 0.00001 -0.00005 0.00011 0.00006 2.07054 A34 2.10072 0.00001 -0.00005 0.00007 0.00002 2.10075 A35 2.08542 -0.00001 0.00005 -0.00007 -0.00002 2.08540 A36 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09703 A37 2.08370 0.00001 -0.00003 0.00004 0.00002 2.08372 A38 2.09987 0.00000 -0.00001 0.00001 0.00000 2.09987 A39 2.09962 -0.00001 0.00003 -0.00005 -0.00002 2.09960 A40 2.09770 -0.00002 0.00005 -0.00009 -0.00004 2.09766 A41 2.09600 0.00000 0.00008 -0.00005 0.00003 2.09603 A42 2.08947 0.00002 -0.00012 0.00014 0.00002 2.08949 A43 2.11186 -0.00000 0.00003 -0.00001 0.00002 2.11188 A44 2.08016 -0.00002 0.00018 -0.00017 0.00001 2.08017 A45 2.09116 0.00002 -0.00022 0.00018 -0.00003 2.09113 A46 2.12370 0.00001 0.00033 -0.00023 0.00010 2.12380 A47 2.08933 -0.00002 -0.00023 0.00013 -0.00010 2.08923 A48 2.07010 0.00000 -0.00010 0.00009 -0.00001 2.07009 A49 2.10385 -0.00000 0.00001 -0.00002 -0.00002 2.10384 A50 2.08300 0.00000 -0.00005 0.00003 -0.00003 2.08297 A51 2.09633 -0.00000 0.00005 -0.00001 0.00004 2.09638 A52 2.10232 0.00001 0.00004 -0.00001 0.00003 2.10235 A53 2.08559 -0.00001 -0.00001 -0.00001 -0.00002 2.08557 A54 2.09528 -0.00000 -0.00003 0.00002 -0.00001 2.09527 A55 2.08299 0.00000 -0.00001 0.00002 0.00001 2.08300 A56 2.10114 -0.00001 0.00008 -0.00011 -0.00003 2.10111 A57 2.09905 0.00001 -0.00007 0.00008 0.00002 2.09907 A58 2.09767 -0.00002 -0.00003 -0.00002 -0.00005 2.09762 A59 2.09675 0.00001 -0.00003 0.00004 0.00001 2.09677 A60 2.08874 0.00001 0.00006 -0.00002 0.00004 2.08878 A61 2.10943 0.00000 0.00009 -0.00006 0.00003 2.10946 A62 2.09305 -0.00002 -0.00002 -0.00005 -0.00006 2.09299 A63 2.08059 0.00001 -0.00007 0.00011 0.00003 2.08062 A64 1.87745 0.00001 0.00026 -0.00011 0.00015 1.87760 D1 -3.08079 0.00000 0.00095 -0.00061 0.00034 -3.08045 D2 -0.95856 0.00002 0.00032 -0.00009 0.00023 -0.95833 D3 1.06417 -0.00000 0.00060 -0.00042 0.00018 1.06435 D4 1.05248 -0.00001 0.00045 -0.00034 0.00011 1.05259 D5 -3.10848 0.00000 -0.00019 0.00018 -0.00000 -3.10848 D6 -1.08575 -0.00002 0.00010 -0.00015 -0.00005 -1.08580 D7 -0.98581 0.00000 0.00032 -0.00017 0.00015 -0.98566 D8 1.13642 0.00001 -0.00031 0.00035 0.00004 1.13646 D9 -3.12403 -0.00001 -0.00003 0.00002 -0.00001 -3.12404 D10 -0.15387 0.00001 0.00156 0.00051 0.00207 -0.15180 D11 2.98165 0.00000 0.00152 0.00013 0.00165 2.98329 D12 2.00235 0.00001 0.00182 0.00040 0.00221 2.00457 D13 -1.14532 0.00000 0.00177 0.00002 0.00179 -1.14352 D14 -2.25111 -0.00000 0.00261 -0.00028 0.00233 -2.24878 D15 0.88441 -0.00001 0.00257 -0.00066 0.00191 0.88632 D16 -1.99287 -0.00001 0.00079 -0.00015 0.00064 -1.99223 D17 1.13643 -0.00002 0.00104 -0.00062 0.00042 1.13685 D18 2.11123 0.00001 0.00032 0.00019 0.00051 2.11173 D19 -1.04266 0.00000 0.00056 -0.00028 0.00029 -1.04237 D20 0.06452 0.00001 -0.00000 0.00046 0.00046 0.06498 D21 -3.08937 -0.00000 0.00025 -0.00001 0.00024 -3.08912 D22 -1.33792 0.00001 -0.00446 0.00112 -0.00335 -1.34126 D23 0.80354 -0.00001 -0.00477 0.00129 -0.00348 0.80006 D24 2.86669 0.00001 -0.00417 0.00087 -0.00329 2.86340 D25 3.08283 0.00001 0.00071 -0.00049 0.00022 3.08305 D26 -1.08383 0.00001 0.00108 -0.00053 0.00055 -1.08328 D27 0.94721 0.00000 0.00115 -0.00061 0.00054 0.94775 D28 0.96406 -0.00001 0.00113 -0.00087 0.00025 0.96432 D29 3.08059 -0.00001 0.00150 -0.00092 0.00058 3.08117 D30 -1.17156 -0.00001 0.00157 -0.00099 0.00058 -1.17098 D31 -1.05158 0.00000 0.00075 -0.00054 0.00021 -1.05137 D32 1.06494 0.00000 0.00112 -0.00058 0.00054 1.06548 D33 3.09598 -0.00000 0.00118 -0.00065 0.00053 3.09651 D34 -3.08058 0.00001 -0.00121 -0.00009 -0.00130 -3.08188 D35 0.05583 0.00000 -0.00090 -0.00023 -0.00113 0.05470 D36 1.05110 -0.00001 -0.00155 -0.00010 -0.00165 1.04944 D37 -2.09567 -0.00001 -0.00124 -0.00024 -0.00148 -2.09716 D38 -0.92162 -0.00001 -0.00165 -0.00006 -0.00172 -0.92334 D39 2.21479 -0.00001 -0.00134 -0.00021 -0.00155 2.21325 D40 -3.00547 0.00000 -0.00237 -0.00121 -0.00358 -3.00905 D41 -0.87497 -0.00002 -0.00264 -0.00138 -0.00401 -0.87898 D42 1.18207 -0.00002 -0.00267 -0.00140 -0.00407 1.17800 D43 0.14125 0.00000 -0.00268 -0.00107 -0.00375 0.13750 D44 2.27175 -0.00002 -0.00294 -0.00124 -0.00418 2.26757 D45 -1.95439 -0.00002 -0.00297 -0.00126 -0.00424 -1.95863 D46 3.13435 -0.00000 -0.00079 0.00026 -0.00052 3.13383 D47 -0.00395 -0.00000 -0.00127 0.00051 -0.00076 -0.00471 D48 -0.00117 0.00000 -0.00074 0.00064 -0.00010 -0.00127 D49 -3.13947 0.00000 -0.00122 0.00089 -0.00034 -3.13980 D50 -3.13113 -0.00000 0.00076 -0.00031 0.00045 -3.13068 D51 0.01158 0.00000 0.00060 -0.00007 0.00053 0.01211 D52 0.00470 -0.00000 0.00072 -0.00067 0.00005 0.00475 D53 -3.13577 -0.00000 0.00056 -0.00043 0.00013 -3.13564 D54 -0.00203 0.00000 0.00017 -0.00012 0.00006 -0.00197 D55 -3.14088 0.00001 -0.00007 0.00021 0.00014 -3.14074 D56 3.13633 0.00000 0.00065 -0.00035 0.00029 3.13662 D57 -0.00252 0.00001 0.00040 -0.00003 0.00037 -0.00215 D58 0.00175 -0.00000 0.00044 -0.00040 0.00003 0.00179 D59 -3.14087 0.00000 -0.00004 0.00017 0.00013 -3.14074 D60 3.14058 -0.00001 0.00069 -0.00073 -0.00005 3.14054 D61 -0.00204 -0.00000 0.00021 -0.00016 0.00005 -0.00199 D62 0.00175 0.00000 -0.00046 0.00038 -0.00009 0.00167 D63 3.13844 -0.00001 -0.00015 -0.00012 -0.00027 3.13817 D64 -3.13882 -0.00001 0.00001 -0.00019 -0.00018 -3.13900 D65 -0.00213 -0.00001 0.00033 -0.00069 -0.00037 -0.00250 D66 -0.00505 0.00000 -0.00012 0.00016 0.00004 -0.00500 D67 3.13541 0.00000 0.00004 -0.00008 -0.00004 3.13538 D68 3.14143 0.00001 -0.00043 0.00066 0.00023 -3.14152 D69 -0.00129 0.00001 -0.00027 0.00042 0.00015 -0.00114 D70 3.12600 -0.00001 0.00009 -0.00034 -0.00025 3.12575 D71 -0.01757 -0.00002 0.00022 -0.00056 -0.00034 -0.01791 D72 -0.00343 0.00000 -0.00016 0.00013 -0.00003 -0.00346 D73 3.13618 -0.00000 -0.00002 -0.00010 -0.00013 3.13605 D74 -3.12394 0.00001 -0.00021 0.00045 0.00024 -3.12370 D75 0.03392 0.00001 -0.00024 0.00048 0.00024 0.03415 D76 0.00574 0.00000 0.00004 -0.00001 0.00003 0.00577 D77 -3.11959 0.00000 0.00001 0.00002 0.00002 -3.11956 D78 -0.00109 -0.00000 0.00018 -0.00019 -0.00000 -0.00109 D79 3.13976 -0.00000 0.00009 -0.00007 0.00002 3.13978 D80 -3.14068 0.00000 0.00005 0.00004 0.00009 -3.14059 D81 0.00017 0.00000 -0.00004 0.00015 0.00011 0.00028 D82 0.00336 0.00000 -0.00008 0.00012 0.00004 0.00340 D83 3.14030 0.00000 -0.00011 0.00016 0.00004 3.14035 D84 -3.13749 0.00000 0.00001 0.00001 0.00002 -3.13746 D85 -0.00054 0.00000 -0.00002 0.00004 0.00002 -0.00052 D86 -0.00107 0.00000 -0.00004 -0.00001 -0.00005 -0.00111 D87 3.13354 -0.00000 0.00005 -0.00013 -0.00008 3.13346 D88 -3.13802 -0.00000 -0.00001 -0.00004 -0.00005 -3.13806 D89 -0.00341 -0.00000 0.00008 -0.00016 -0.00008 -0.00349 D90 -0.00353 -0.00000 0.00006 -0.00005 0.00001 -0.00352 D91 3.12191 -0.00000 0.00009 -0.00008 0.00002 3.12192 D92 -3.13817 0.00000 -0.00003 0.00007 0.00004 -3.13813 D93 -0.01273 0.00000 0.00001 0.00004 0.00005 -0.01268 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007892 0.001800 NO RMS Displacement 0.001742 0.001200 NO Predicted change in Energy=-3.127842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022283 0.008738 0.004525 2 6 0 0.007760 0.035191 1.549148 3 6 0 1.399012 0.015749 2.171107 4 6 0 1.388462 0.123022 3.684997 5 6 0 2.742656 0.190541 4.362127 6 1 0 2.621827 0.129902 5.442101 7 1 0 3.395330 -0.613013 4.011664 8 1 0 3.233651 1.134530 4.106496 9 8 0 0.359573 0.158786 4.324949 10 1 0 1.934914 -0.903982 1.910130 11 1 0 2.015963 0.826891 1.771102 12 1 0 -0.518803 0.934529 1.879803 13 1 0 -0.564982 -0.810156 1.933055 14 6 0 -1.386115 0.115512 -0.603835 15 6 0 -2.556652 0.048213 0.151685 16 6 0 -3.805839 0.160889 -0.457342 17 6 0 -3.903322 0.344749 -1.829556 18 6 0 -2.740979 0.413683 -2.594324 19 6 0 -1.498629 0.297303 -1.987487 20 1 0 -0.599066 0.345996 -2.588629 21 1 0 -2.803874 0.553820 -3.667155 22 1 0 -4.874466 0.432999 -2.301877 23 1 0 -4.701990 0.106457 0.149575 24 1 0 -2.513168 -0.089803 1.223581 25 6 0 0.711945 -1.263355 -0.502683 26 6 0 1.916404 -1.213798 -1.202698 27 6 0 2.532081 -2.386219 -1.636433 28 6 0 1.954716 -3.622482 -1.376211 29 6 0 0.750393 -3.680155 -0.680059 30 6 0 0.135568 -2.511234 -0.250214 31 1 0 -0.810941 -2.573414 0.274313 32 1 0 0.284829 -4.637410 -0.476646 33 1 0 2.433854 -4.533348 -1.715013 34 1 0 3.467573 -2.327841 -2.180853 35 1 0 2.370057 -0.254745 -1.409023 36 8 0 0.806377 1.124510 -0.466687 37 1 0 0.265443 1.917877 -0.379812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544918 0.000000 3 C 2.567004 1.524072 0.000000 4 C 3.927516 2.544780 1.517722 0.000000 5 C 5.140251 3.926404 2.576141 1.515555 0.000000 6 H 6.028229 4.690139 3.493953 2.146778 1.088402 7 H 5.274579 4.237899 2.787162 2.162401 1.092934 8 H 5.329771 4.260863 2.891937 2.146051 1.094321 9 O 4.336167 2.800736 2.395815 1.212200 2.383585 10 H 2.850008 2.174000 1.095995 2.122145 2.804054 11 H 2.786562 2.170008 1.094798 2.133585 2.765220 12 H 2.160216 1.093348 2.146399 2.748622 4.165641 13 H 2.175936 1.090884 2.143843 2.784971 4.224010 14 C 1.537884 2.566062 3.932835 5.108073 6.458573 15 C 2.583432 2.920493 4.441441 5.296585 6.769841 16 C 3.858885 4.311072 5.832692 6.643882 8.130865 17 C 4.345933 5.177646 6.650436 7.646073 9.084589 18 C 3.814920 4.986700 6.325125 7.521079 8.860715 19 C 2.522806 3.853011 5.076367 6.367318 7.636589 20 H 2.687799 4.193570 5.172665 6.584707 7.713902 21 H 4.665352 5.948451 7.213812 8.474397 9.765518 22 H 5.429331 6.230952 7.716101 8.669660 10.123650 23 H 4.727509 4.913820 6.427834 7.042236 8.554264 24 H 2.815018 2.544935 4.026674 4.618071 6.128031 25 C 1.533334 2.528262 3.042585 4.462777 5.468453 26 C 2.557279 3.574290 3.627953 5.094642 5.798461 27 C 3.837662 4.731104 4.642269 5.993477 6.531980 28 C 4.338950 5.072173 5.111654 6.321809 6.934589 29 C 3.821875 4.395982 4.712702 5.824516 6.661459 30 C 2.535347 3.120627 3.720851 4.898462 5.947284 31 H 2.726638 3.016669 3.896856 4.872464 6.080931 32 H 4.678370 5.100373 5.468445 6.418644 7.263866 33 H 5.422456 6.116553 6.071830 7.206576 7.703384 34 H 4.701649 5.609557 5.358257 6.688620 7.048287 35 H 2.753104 3.796746 3.719331 5.201468 5.800283 36 O 1.442841 2.426519 2.922075 4.310252 5.285728 37 H 1.962563 2.707728 3.377907 4.583159 5.621945 6 7 8 9 10 6 H 0.000000 7 H 1.787842 0.000000 8 H 1.779732 1.757566 0.000000 9 O 2.523224 3.147958 3.043045 0.000000 10 H 3.743740 2.575640 3.265926 3.072869 0.000000 11 H 3.785380 2.999349 2.651693 3.116428 1.738338 12 H 4.816736 4.718066 4.367960 2.711468 3.066230 13 H 4.832481 4.477003 4.789078 2.741315 2.501762 14 C 7.253768 6.685491 6.675916 5.228978 4.288196 15 C 7.403501 7.124798 7.095648 5.092419 4.916602 16 C 8.724637 8.510451 8.445770 6.342001 6.300407 17 C 9.772447 9.397206 9.316483 7.488978 7.044826 18 C 9.665627 9.074550 9.006487 7.586484 6.624977 19 C 8.497350 7.795467 7.760931 6.581713 5.331390 20 H 8.655257 7.774237 7.754754 6.982234 5.312469 21 H 10.611149 9.937600 9.859949 8.604486 7.462400 22 H 10.782183 10.456790 10.358617 8.448975 8.117646 23 H 9.036021 8.999997 8.926845 6.561700 6.940392 24 H 6.649238 6.554197 6.544931 4.234728 4.573803 25 C 6.397599 5.291770 5.775239 5.045065 2.728822 26 C 6.815901 5.453232 5.952926 5.904455 3.128262 27 C 7.512960 5.982513 6.772674 6.836294 3.889954 28 C 7.811198 6.337308 7.370544 7.024649 4.265053 29 C 7.449808 6.198009 7.229029 6.319834 3.977349 30 C 6.749780 5.691475 6.470752 5.302009 3.238517 31 H 6.767411 5.958496 6.692772 5.024208 3.605915 32 H 7.951125 6.783503 7.938264 6.787075 4.728421 33 H 8.544326 7.006304 8.164220 7.924639 5.153921 34 H 8.053895 6.425973 7.181469 7.626824 4.594841 35 H 6.866530 5.528416 5.752984 6.090278 3.409931 36 O 6.260900 5.456856 5.177428 4.908363 3.322293 37 H 6.530243 5.957067 5.436069 5.023747 3.999231 11 12 13 14 15 11 H 0.000000 12 H 2.539377 0.000000 13 H 3.060626 1.746108 0.000000 14 C 4.209575 2.755263 2.822575 0.000000 15 C 4.913009 2.815098 2.806568 1.394810 0.000000 16 C 6.269203 4.106748 4.142473 2.424579 1.394302 17 C 6.945151 5.055903 5.160965 2.809141 2.413870 18 C 6.469635 5.022665 5.170097 2.426234 2.776348 19 C 5.172988 4.040055 4.179570 1.400071 2.399482 20 H 5.106553 4.507738 4.667277 2.147552 3.380849 21 H 7.271866 6.011259 6.183479 3.403834 3.860090 22 H 8.013882 6.058860 6.168608 3.892651 3.397100 23 H 6.948328 4.602005 4.597370 3.400402 2.146130 24 H 4.653293 2.336103 2.194923 2.156815 1.081620 25 C 3.352564 3.467229 2.787248 2.512641 3.582197 26 C 3.608021 4.477427 4.019098 3.610033 4.840997 27 C 4.711873 5.718319 4.981668 4.762056 5.917688 28 C 5.450345 6.122604 5.020887 5.072507 6.013394 29 C 5.284252 5.427620 4.098228 4.356325 5.052630 30 C 4.331822 4.103469 2.855013 3.056201 3.736354 31 H 4.668387 3.868928 2.433310 2.886571 3.152059 32 H 6.156930 6.102883 4.601816 5.039693 5.515785 33 H 6.407792 7.179037 6.013616 6.118725 7.027120 34 H 5.260937 6.559206 5.957274 5.658203 6.883143 35 H 3.377649 4.536106 4.482457 3.859307 5.176877 36 O 2.561127 2.701519 3.373769 2.417418 3.584796 37 H 2.980100 2.586092 3.671665 2.454863 3.426711 16 17 18 19 20 16 C 0.000000 17 C 1.387904 0.000000 18 C 2.400943 1.393077 0.000000 19 C 2.771853 2.410341 1.387526 0.000000 20 H 3.854873 3.390325 2.142990 1.083031 0.000000 21 H 3.385443 2.151573 1.083771 2.142604 2.463248 22 H 2.149026 1.083511 2.153524 3.393159 4.285889 23 H 1.083696 2.147467 3.386582 3.855512 4.938535 24 H 2.135263 3.382752 3.857694 3.389705 4.287967 25 C 4.737183 5.064314 4.371510 3.086573 2.942775 26 C 5.932064 6.057328 5.126064 3.815988 3.268233 27 C 6.931612 6.993561 6.046666 4.855013 4.263303 28 C 6.952856 7.089503 6.310624 5.259654 4.872430 29 C 5.963428 6.259254 5.710832 4.752645 4.655488 30 C 4.766323 5.192648 4.724883 3.684643 3.764523 31 H 4.120819 4.743918 4.569122 3.718826 4.094420 32 H 6.305364 6.647773 6.257285 5.460288 5.484166 33 H 7.908942 7.998047 7.212850 6.234890 5.811179 34 H 7.878248 7.848328 6.799488 5.620670 4.883978 35 H 6.262599 6.315974 5.289085 3.950457 3.250854 36 O 4.711814 4.964545 4.197124 2.882734 2.661577 37 H 4.434903 4.685626 4.025573 2.884931 2.845533 21 22 23 24 25 21 H 0.000000 22 H 2.483129 0.000000 23 H 4.286071 2.479111 0.000000 24 H 4.941464 4.275266 2.446006 0.000000 25 C 5.067247 6.109231 5.622501 3.841688 0.000000 26 C 5.610619 7.073616 6.882939 5.174099 1.393986 27 C 6.421844 7.952844 7.857165 6.237607 2.420559 28 C 6.733061 7.996343 7.781050 6.261049 2.805889 29 C 6.283479 7.154535 6.689933 5.212034 2.423605 30 C 5.450722 6.162651 5.514899 3.879588 1.397553 31 H 5.411704 5.673403 4.726260 3.157057 2.153871 32 H 6.831421 7.460485 6.911208 5.603596 3.401081 33 H 7.558038 8.855538 8.713481 7.270038 3.889418 34 H 7.060037 8.787861 8.837334 7.236592 3.397480 35 H 5.702851 7.331664 7.250761 5.550108 2.141980 36 O 4.858251 6.009832 5.635452 3.918028 2.390002 37 H 4.699786 5.684880 5.313839 3.784486 3.214762 26 27 28 29 30 26 C 0.000000 27 C 1.393469 0.000000 28 C 2.415230 1.389033 0.000000 29 C 2.777705 2.400694 1.392246 0.000000 30 C 2.400404 2.771372 2.410817 1.388939 0.000000 31 H 3.386521 3.855098 3.387275 2.138566 1.083916 32 H 3.861386 3.385721 2.151236 1.083727 2.143402 33 H 3.398475 2.150811 1.083530 2.152466 3.393626 34 H 2.145695 1.083950 2.147622 3.385883 3.855289 35 H 1.080812 2.149686 3.393411 3.858514 3.380462 36 O 2.691014 4.083084 4.967882 4.809726 3.703441 37 H 3.634584 5.024140 5.877247 5.627014 4.432909 31 32 33 34 35 31 H 0.000000 32 H 2.454533 0.000000 33 H 4.281057 2.482476 0.000000 34 H 4.939011 4.285824 2.479888 0.000000 35 H 4.281190 4.942191 4.290006 2.469411 0.000000 36 O 4.103588 5.785484 6.018169 4.683915 2.288107 37 H 4.664566 6.556031 6.935638 5.614580 3.195146 36 37 36 O 0.000000 37 H 0.964151 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.172744 -0.226785 0.554332 2 6 0 0.950080 -1.092653 -0.059111 3 6 0 2.350966 -0.644711 0.340464 4 6 0 3.451086 -1.542331 -0.195722 5 6 0 4.864265 -1.199616 0.231336 6 1 0 5.577033 -1.816981 -0.312210 7 1 0 5.078064 -0.141342 0.061478 8 1 0 4.976507 -1.379277 1.304958 9 8 0 3.221554 -2.486024 -0.921110 10 1 0 2.555315 0.372709 -0.012102 11 1 0 2.447366 -0.592293 1.429750 12 1 0 0.803920 -2.130027 0.253784 13 1 0 0.873057 -1.090237 -1.147270 14 6 0 -1.578352 -0.746465 0.208954 15 6 0 -1.815528 -1.767291 -0.711457 16 6 0 -3.113835 -2.201682 -0.975621 17 6 0 -4.193504 -1.623993 -0.322270 18 6 0 -3.968731 -0.603717 0.599239 19 6 0 -2.676539 -0.169615 0.858130 20 1 0 -2.509222 0.627970 1.571447 21 1 0 -4.803681 -0.142386 1.113624 22 1 0 -5.202013 -1.962733 -0.527595 23 1 0 -3.274396 -2.996912 -1.694110 24 1 0 -0.994506 -2.240249 -1.233123 25 6 0 -0.032406 1.231371 0.101340 26 6 0 0.269140 2.251983 1.001683 27 6 0 0.409706 3.566413 0.560925 28 6 0 0.252527 3.878848 -0.783356 29 6 0 -0.051475 2.865506 -1.688380 30 6 0 -0.194195 1.555865 -1.248357 31 1 0 -0.449111 0.782332 -1.963576 32 1 0 -0.184323 3.096084 -2.738927 33 1 0 0.360944 4.901491 -1.124654 34 1 0 0.642683 4.347032 1.275980 35 1 0 0.391708 2.015233 2.049100 36 8 0 -0.025939 -0.233650 1.989668 37 1 0 -0.357030 -1.079784 2.312195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4349074 0.2901569 0.2066934 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9156077053 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.98D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000072 0.000011 0.000144 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) = -809.336661059 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0042 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 -0.000038206 -0.000057257 0.000050028 2 6 0.000057583 0.000014154 -0.000047822 3 6 -0.000036869 0.000011608 -0.000003159 4 6 0.000015907 -0.000028405 0.000024873 5 6 -0.000017770 0.000071360 0.000009309 6 1 -0.000001730 -0.000005163 -0.000003318 7 1 -0.000007694 -0.000022244 0.000003066 8 1 0.000018483 -0.000021588 -0.000013256 9 8 -0.000001454 -0.000011538 -0.000004204 10 1 0.000005039 0.000000394 0.000004980 11 1 -0.000001552 -0.000003377 -0.000005646 12 1 -0.000011897 -0.000007739 0.000006107 13 1 -0.000015668 -0.000023781 0.000006934 14 6 -0.000063168 -0.000028888 0.000092421 15 6 0.000057740 0.000026409 -0.000008851 16 6 -0.000015934 -0.000014433 -0.000043449 17 6 -0.000010914 -0.000014249 0.000035243 18 6 0.000030960 0.000018938 -0.000001554 19 6 -0.000005555 0.000012688 -0.000069614 20 1 0.000005558 0.000009156 0.000019131 21 1 -0.000010358 -0.000012034 -0.000000321 22 1 0.000000343 0.000003708 -0.000000078 23 1 0.000002027 0.000003816 0.000004139 24 1 0.000001691 0.000003150 0.000008654 25 6 0.000008909 0.000037631 -0.000027581 26 6 -0.000011647 0.000000559 0.000036239 27 6 -0.000005932 -0.000012530 -0.000001529 28 6 0.000009106 0.000010501 -0.000010804 29 6 -0.000012696 0.000007963 0.000025993 30 6 0.000003976 -0.000033155 -0.000001018 31 1 -0.000002921 0.000010833 -0.000003091 32 1 -0.000000143 0.000004702 -0.000002922 33 1 0.000008331 0.000005517 -0.000001235 34 1 0.000001815 0.000001779 -0.000003257 35 1 0.000001075 0.000004824 -0.000014129 36 8 0.000040503 0.000049759 -0.000082299 37 1 0.000003060 -0.000013067 0.000022021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092421 RMS 0.000025391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072136 RMS 0.000013695 Search for a local minimum. Step number 11 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= 1.55D-05 DEPred=-3.13D-07 R=-4.95D+01 Trust test=-4.95D+01 RLast= 1.32D-02 DXMaxT set to 2.91D-01 ITU= -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00075 0.00231 0.00310 0.00439 0.00521 Eigenvalues --- 0.00642 0.00729 0.01448 0.01588 0.02090 Eigenvalues --- 0.02099 0.02157 0.02162 0.02176 0.02186 Eigenvalues --- 0.02195 0.02200 0.02203 0.02210 0.02213 Eigenvalues --- 0.02219 0.02224 0.02237 0.02248 0.02384 Eigenvalues --- 0.02865 0.03662 0.04060 0.04780 0.05263 Eigenvalues --- 0.05407 0.07087 0.07347 0.07739 0.08473 Eigenvalues --- 0.09663 0.10062 0.12354 0.13259 0.15822 Eigenvalues --- 0.15965 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16015 Eigenvalues --- 0.16036 0.16285 0.16821 0.17996 0.18786 Eigenvalues --- 0.21766 0.22000 0.22001 0.22012 0.22182 Eigenvalues --- 0.22616 0.23589 0.23853 0.24988 0.25027 Eigenvalues --- 0.25488 0.26483 0.28604 0.29885 0.30252 Eigenvalues --- 0.30656 0.30866 0.33041 0.34138 0.34316 Eigenvalues --- 0.34404 0.34483 0.34759 0.34992 0.35120 Eigenvalues --- 0.35487 0.35517 0.35522 0.35551 0.35553 Eigenvalues --- 0.35572 0.35582 0.35601 0.35983 0.36126 Eigenvalues --- 0.40069 0.42382 0.42789 0.42991 0.43199 Eigenvalues --- 0.46281 0.46478 0.46842 0.46949 0.47054 Eigenvalues --- 0.47196 0.47470 0.48184 0.55048 0.99004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.64530968D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00398990 RMS(Int)= 0.00001298 Iteration 2 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91947 -0.00002 0.00000 -0.00030 -0.00030 2.91918 R2 2.90618 -0.00001 0.00000 -0.00014 -0.00014 2.90604 R3 2.89758 -0.00003 0.00000 -0.00019 -0.00019 2.89739 R4 2.72657 0.00007 0.00000 0.00045 0.00045 2.72702 R5 2.88008 -0.00002 0.00000 -0.00014 -0.00014 2.87993 R6 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R7 2.06147 0.00003 0.00000 0.00007 0.00007 2.06155 R8 2.86808 0.00002 0.00000 0.00014 0.00014 2.86822 R9 2.07113 0.00000 0.00000 -0.00004 -0.00004 2.07109 R10 2.06887 -0.00000 0.00000 0.00001 0.00001 2.06888 R11 2.86398 -0.00001 0.00000 -0.00004 -0.00004 2.86395 R12 2.29073 -0.00000 0.00000 -0.00000 -0.00000 2.29072 R13 2.05678 -0.00000 0.00000 -0.00002 -0.00002 2.05676 R14 2.06535 0.00001 0.00000 0.00010 0.00010 2.06545 R15 2.06797 -0.00001 0.00000 -0.00008 -0.00008 2.06788 R16 2.63581 -0.00005 0.00000 -0.00010 -0.00010 2.63571 R17 2.64575 0.00004 0.00000 0.00004 0.00004 2.64579 R18 2.63485 0.00002 0.00000 0.00004 0.00004 2.63488 R19 2.04397 0.00001 0.00000 0.00001 0.00001 2.04398 R20 2.62276 -0.00002 0.00000 -0.00001 -0.00001 2.62275 R21 2.04789 -0.00000 0.00000 -0.00001 -0.00001 2.04788 R22 2.63253 0.00002 0.00000 0.00002 0.00002 2.63255 R23 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R24 2.62204 -0.00001 0.00000 -0.00002 -0.00002 2.62203 R25 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R26 2.04663 -0.00000 0.00000 0.00003 0.00003 2.04666 R27 2.63425 -0.00002 0.00000 -0.00009 -0.00009 2.63416 R28 2.64099 0.00001 0.00000 0.00008 0.00008 2.64108 R29 2.63327 -0.00000 0.00000 -0.00003 -0.00003 2.63325 R30 2.04244 0.00001 0.00000 0.00003 0.00003 2.04247 R31 2.62489 -0.00001 0.00000 -0.00001 -0.00001 2.62488 R32 2.04837 0.00000 0.00000 0.00001 0.00001 2.04838 R33 2.63096 0.00002 0.00000 0.00004 0.00004 2.63100 R34 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R35 2.62471 -0.00002 0.00000 -0.00003 -0.00003 2.62468 R36 2.04795 -0.00000 0.00000 -0.00001 -0.00001 2.04794 R37 2.04830 0.00000 0.00000 0.00001 0.00001 2.04832 R38 1.82198 -0.00001 0.00000 -0.00003 -0.00003 1.82195 A1 1.96677 -0.00003 0.00000 -0.00002 -0.00002 1.96675 A2 1.92747 -0.00001 0.00000 -0.00013 -0.00013 1.92734 A3 1.89483 0.00004 0.00000 -0.00012 -0.00012 1.89471 A4 1.91628 0.00003 0.00000 0.00048 0.00048 1.91677 A5 1.89104 -0.00001 0.00000 -0.00026 -0.00026 1.89078 A6 1.86409 -0.00002 0.00000 0.00004 0.00004 1.86413 A7 1.98145 0.00006 0.00000 0.00035 0.00035 1.98181 A8 1.89756 -0.00002 0.00000 -0.00000 -0.00000 1.89755 A9 1.92146 -0.00002 0.00000 -0.00032 -0.00032 1.92115 A10 1.90362 -0.00001 0.00000 -0.00027 -0.00027 1.90335 A11 1.90262 -0.00002 0.00000 0.00022 0.00022 1.90284 A12 1.85264 0.00001 0.00000 -0.00001 -0.00001 1.85263 A13 1.98211 -0.00001 0.00000 -0.00014 -0.00014 1.98197 A14 1.93894 0.00001 0.00000 0.00039 0.00039 1.93933 A15 1.93463 -0.00000 0.00000 -0.00041 -0.00041 1.93423 A16 1.87573 -0.00000 0.00000 0.00032 0.00032 1.87605 A17 1.89230 0.00000 0.00000 -0.00018 -0.00018 1.89212 A18 1.83299 -0.00000 0.00000 0.00003 0.00003 1.83303 A19 2.02929 0.00001 0.00000 0.00005 0.00005 2.02934 A20 2.13481 -0.00001 0.00000 -0.00008 -0.00008 2.13472 A21 2.11908 0.00000 0.00000 0.00003 0.00003 2.11911 A22 1.91947 -0.00000 0.00000 -0.00003 -0.00003 1.91944 A23 1.93646 -0.00003 0.00000 -0.00080 -0.00080 1.93566 A24 1.91237 0.00003 0.00000 0.00081 0.00081 1.91318 A25 1.92145 -0.00000 0.00000 -0.00040 -0.00040 1.92105 A26 1.90674 0.00001 0.00000 0.00058 0.00058 1.90732 A27 1.86647 -0.00000 0.00000 -0.00013 -0.00013 1.86633 A28 2.15427 0.00001 0.00000 0.00023 0.00023 2.15450 A29 2.06412 -0.00003 0.00000 -0.00034 -0.00034 2.06378 A30 2.06478 0.00002 0.00000 0.00011 0.00011 2.06489 A31 2.10757 -0.00001 0.00000 -0.00010 -0.00010 2.10747 A32 2.10507 0.00000 0.00000 0.00002 0.00002 2.10509 A33 2.07054 0.00001 0.00000 0.00009 0.00009 2.07063 A34 2.10075 0.00001 0.00000 0.00004 0.00004 2.10078 A35 2.08540 -0.00001 0.00000 -0.00005 -0.00005 2.08535 A36 2.09703 0.00000 0.00000 0.00001 0.00001 2.09704 A37 2.08372 0.00001 0.00000 0.00004 0.00004 2.08375 A38 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A39 2.09960 -0.00000 0.00000 -0.00004 -0.00004 2.09957 A40 2.09766 -0.00001 0.00000 -0.00006 -0.00006 2.09760 A41 2.09603 -0.00001 0.00000 -0.00000 -0.00000 2.09602 A42 2.08949 0.00001 0.00000 0.00006 0.00006 2.08955 A43 2.11188 -0.00001 0.00000 -0.00002 -0.00002 2.11187 A44 2.08017 -0.00001 0.00000 -0.00002 -0.00002 2.08015 A45 2.09113 0.00002 0.00000 0.00004 0.00004 2.09116 A46 2.12380 -0.00000 0.00000 0.00019 0.00019 2.12399 A47 2.08923 -0.00000 0.00000 -0.00021 -0.00021 2.08902 A48 2.07009 0.00001 0.00000 0.00001 0.00001 2.07010 A49 2.10384 -0.00000 0.00000 -0.00004 -0.00004 2.10380 A50 2.08297 0.00001 0.00000 -0.00001 -0.00001 2.08297 A51 2.09638 -0.00000 0.00000 0.00004 0.00004 2.09642 A52 2.10235 0.00000 0.00000 0.00004 0.00004 2.10239 A53 2.08557 -0.00000 0.00000 -0.00003 -0.00003 2.08554 A54 2.09527 0.00000 0.00000 -0.00001 -0.00001 2.09526 A55 2.08300 0.00000 0.00000 0.00003 0.00003 2.08303 A56 2.10111 -0.00001 0.00000 -0.00008 -0.00008 2.10103 A57 2.09907 0.00001 0.00000 0.00005 0.00005 2.09912 A58 2.09762 -0.00001 0.00000 -0.00009 -0.00009 2.09753 A59 2.09677 0.00000 0.00000 0.00003 0.00003 2.09680 A60 2.08878 0.00000 0.00000 0.00006 0.00006 2.08883 A61 2.10946 -0.00000 0.00000 0.00005 0.00005 2.10951 A62 2.09299 -0.00001 0.00000 -0.00014 -0.00014 2.09285 A63 2.08062 0.00001 0.00000 0.00010 0.00010 2.08072 A64 1.87760 -0.00002 0.00000 -0.00001 -0.00001 1.87759 D1 -3.08045 0.00000 0.00000 0.00054 0.00054 -3.07991 D2 -0.95833 0.00001 0.00000 0.00043 0.00043 -0.95791 D3 1.06435 -0.00000 0.00000 0.00024 0.00024 1.06459 D4 1.05259 -0.00001 0.00000 0.00003 0.00003 1.05261 D5 -3.10848 0.00000 0.00000 -0.00009 -0.00009 -3.10857 D6 -1.08580 -0.00001 0.00000 -0.00027 -0.00027 -1.08607 D7 -0.98566 -0.00000 0.00000 0.00012 0.00012 -0.98553 D8 1.13646 0.00001 0.00000 0.00001 0.00001 1.13647 D9 -3.12404 -0.00000 0.00000 -0.00018 -0.00018 -3.12422 D10 -0.15180 0.00002 0.00000 0.00499 0.00499 -0.14681 D11 2.98329 0.00001 0.00000 0.00393 0.00393 2.98722 D12 2.00457 0.00000 0.00000 0.00517 0.00517 2.00973 D13 -1.14352 -0.00000 0.00000 0.00410 0.00410 -1.13942 D14 -2.24878 -0.00001 0.00000 0.00533 0.00533 -2.24345 D15 0.88632 -0.00001 0.00000 0.00427 0.00427 0.89058 D16 -1.99223 -0.00002 0.00000 0.00118 0.00118 -1.99105 D17 1.13685 -0.00002 0.00000 0.00055 0.00055 1.13740 D18 2.11173 0.00001 0.00000 0.00096 0.00096 2.11269 D19 -1.04237 -0.00000 0.00000 0.00033 0.00033 -1.04204 D20 0.06498 0.00001 0.00000 0.00099 0.00099 0.06597 D21 -3.08912 0.00001 0.00000 0.00036 0.00036 -3.08876 D22 -1.34126 0.00002 0.00000 -0.00436 -0.00436 -1.34562 D23 0.80006 -0.00000 0.00000 -0.00461 -0.00461 0.79544 D24 2.86340 0.00002 0.00000 -0.00416 -0.00416 2.85924 D25 3.08305 -0.00000 0.00000 -0.00034 -0.00034 3.08271 D26 -1.08328 -0.00000 0.00000 0.00028 0.00028 -1.08300 D27 0.94775 -0.00000 0.00000 0.00031 0.00031 0.94806 D28 0.96432 -0.00001 0.00000 -0.00037 -0.00037 0.96395 D29 3.08117 -0.00001 0.00000 0.00024 0.00024 3.08142 D30 -1.17098 -0.00001 0.00000 0.00027 0.00027 -1.17071 D31 -1.05137 0.00000 0.00000 -0.00034 -0.00034 -1.05171 D32 1.06548 0.00000 0.00000 0.00028 0.00028 1.06576 D33 3.09651 0.00000 0.00000 0.00031 0.00031 3.09682 D34 -3.08188 0.00000 0.00000 -0.00258 -0.00258 -3.08446 D35 0.05470 -0.00000 0.00000 -0.00229 -0.00229 0.05241 D36 1.04944 -0.00000 0.00000 -0.00322 -0.00322 1.04622 D37 -2.09716 -0.00001 0.00000 -0.00293 -0.00293 -2.10009 D38 -0.92334 -0.00000 0.00000 -0.00333 -0.00333 -0.92667 D39 2.21325 -0.00000 0.00000 -0.00304 -0.00304 2.21020 D40 -3.00905 -0.00000 0.00000 -0.00865 -0.00865 -3.01770 D41 -0.87898 -0.00002 0.00000 -0.00971 -0.00971 -0.88869 D42 1.17800 -0.00002 0.00000 -0.00985 -0.00985 1.16815 D43 0.13750 0.00000 0.00000 -0.00893 -0.00893 0.12857 D44 2.26757 -0.00002 0.00000 -0.01000 -0.01000 2.25758 D45 -1.95863 -0.00002 0.00000 -0.01014 -0.01014 -1.96877 D46 3.13383 0.00001 0.00000 -0.00050 -0.00050 3.13332 D47 -0.00471 0.00000 0.00000 -0.00147 -0.00147 -0.00618 D48 -0.00127 0.00001 0.00000 0.00056 0.00056 -0.00070 D49 -3.13980 0.00001 0.00000 -0.00041 -0.00041 -3.14021 D50 -3.13068 -0.00000 0.00000 0.00071 0.00071 -3.12997 D51 0.01211 -0.00000 0.00000 0.00073 0.00073 0.01284 D52 0.00475 -0.00001 0.00000 -0.00030 -0.00030 0.00445 D53 -3.13564 -0.00001 0.00000 -0.00028 -0.00028 -3.13592 D54 -0.00197 -0.00001 0.00000 -0.00052 -0.00052 -0.00249 D55 -3.14074 -0.00000 0.00000 -0.00019 -0.00019 -3.14093 D56 3.13662 -0.00000 0.00000 0.00044 0.00044 3.13706 D57 -0.00215 0.00000 0.00000 0.00077 0.00077 -0.00138 D58 0.00179 -0.00000 0.00000 0.00019 0.00019 0.00197 D59 -3.14074 0.00000 0.00000 0.00036 0.00036 -3.14038 D60 3.14054 -0.00001 0.00000 -0.00015 -0.00015 3.14039 D61 -0.00199 -0.00000 0.00000 0.00002 0.00002 -0.00196 D62 0.00167 0.00000 0.00000 0.00008 0.00008 0.00174 D63 3.13817 -0.00000 0.00000 -0.00042 -0.00042 3.13775 D64 -3.13900 0.00000 0.00000 -0.00009 -0.00009 -3.13909 D65 -0.00250 -0.00001 0.00000 -0.00059 -0.00059 -0.00308 D66 -0.00500 0.00000 0.00000 -0.00002 -0.00002 -0.00502 D67 3.13538 0.00000 0.00000 -0.00004 -0.00004 3.13534 D68 -3.14152 0.00001 0.00000 0.00047 0.00047 -3.14105 D69 -0.00114 0.00001 0.00000 0.00046 0.00046 -0.00068 D70 3.12575 -0.00001 0.00000 -0.00067 -0.00067 3.12509 D71 -0.01791 -0.00001 0.00000 -0.00097 -0.00097 -0.01888 D72 -0.00346 0.00000 0.00000 -0.00005 -0.00005 -0.00351 D73 3.13605 -0.00000 0.00000 -0.00034 -0.00034 3.13571 D74 -3.12370 0.00001 0.00000 0.00089 0.00089 -3.12281 D75 0.03415 0.00001 0.00000 0.00069 0.00069 0.03484 D76 0.00577 0.00000 0.00000 0.00029 0.00029 0.00606 D77 -3.11956 -0.00000 0.00000 0.00008 0.00008 -3.11948 D78 -0.00109 -0.00000 0.00000 -0.00022 -0.00022 -0.00131 D79 3.13978 -0.00000 0.00000 -0.00006 -0.00006 3.13972 D80 -3.14059 0.00000 0.00000 0.00008 0.00008 -3.14051 D81 0.00028 0.00000 0.00000 0.00024 0.00024 0.00051 D82 0.00340 0.00000 0.00000 0.00025 0.00025 0.00365 D83 3.14035 0.00000 0.00000 0.00024 0.00024 3.14059 D84 -3.13746 0.00000 0.00000 0.00009 0.00009 -3.13737 D85 -0.00052 0.00000 0.00000 0.00008 0.00008 -0.00044 D86 -0.00111 0.00000 0.00000 -0.00001 -0.00001 -0.00112 D87 3.13346 -0.00000 0.00000 -0.00020 -0.00020 3.13326 D88 -3.13806 0.00000 0.00000 -0.00000 -0.00000 -3.13807 D89 -0.00349 -0.00000 0.00000 -0.00019 -0.00019 -0.00368 D90 -0.00352 -0.00000 0.00000 -0.00026 -0.00026 -0.00378 D91 3.12192 -0.00000 0.00000 -0.00006 -0.00006 3.12186 D92 -3.13813 -0.00000 0.00000 -0.00007 -0.00007 -3.13820 D93 -0.01268 0.00000 0.00000 0.00013 0.00013 -0.01255 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.018934 0.001800 NO RMS Displacement 0.003990 0.001200 NO Predicted change in Energy=-4.823274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021693 0.008543 0.004450 2 6 0 0.007678 0.034236 1.548934 3 6 0 1.398872 0.015768 2.170867 4 6 0 1.388019 0.122792 3.684846 5 6 0 2.742060 0.187775 4.362490 6 1 0 2.620069 0.135971 5.442783 7 1 0 3.389465 -0.623032 4.018863 8 1 0 3.239766 1.126201 4.099648 9 8 0 0.358938 0.159976 4.324405 10 1 0 1.936048 -0.903071 1.909457 11 1 0 2.014649 0.827989 1.771225 12 1 0 -0.519484 0.933001 1.880199 13 1 0 -0.564506 -0.811777 1.932316 14 6 0 -1.386893 0.115097 -0.603330 15 6 0 -2.557133 0.052811 0.152985 16 6 0 -3.806363 0.165656 -0.455966 17 6 0 -3.904076 0.345279 -1.828722 18 6 0 -2.741947 0.409572 -2.594239 19 6 0 -1.499589 0.292716 -1.987532 20 1 0 -0.600141 0.337743 -2.589158 21 1 0 -2.805086 0.545985 -3.667535 22 1 0 -4.875247 0.433989 -2.300900 23 1 0 -4.702343 0.114998 0.151517 24 1 0 -2.513417 -0.082254 1.225255 25 6 0 0.712285 -1.262674 -0.503383 26 6 0 1.917166 -1.212170 -1.202509 27 6 0 2.533879 -2.384103 -1.636043 28 6 0 1.957286 -3.620815 -1.376281 29 6 0 0.752476 -3.679482 -0.681018 30 6 0 0.136498 -2.511020 -0.251634 31 1 0 -0.810390 -2.573776 0.272155 32 1 0 0.287413 -4.637087 -0.478133 33 1 0 2.437446 -4.531252 -1.714786 34 1 0 3.469694 -2.324993 -2.179841 35 1 0 2.370196 -0.252738 -1.408541 36 8 0 0.804910 1.125388 -0.466403 37 1 0 0.261960 1.917691 -0.382620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544761 0.000000 3 C 2.567107 1.523996 0.000000 4 C 3.927494 2.544662 1.517796 0.000000 5 C 5.140529 3.926388 2.576229 1.515537 0.000000 6 H 6.028537 4.690096 3.494454 2.146734 1.088392 7 H 5.277906 4.238990 2.790272 2.161853 1.092987 8 H 5.326894 4.259686 2.888278 2.146592 1.094277 9 O 4.335744 2.800435 2.395827 1.212199 2.383589 10 H 2.850412 2.174197 1.095974 2.122436 2.803029 11 H 2.786550 2.169652 1.094805 2.133521 2.766524 12 H 2.160076 1.093350 2.146135 2.748046 4.165909 13 H 2.175596 1.090924 2.143966 2.785163 4.223533 14 C 1.537812 2.565854 3.932750 5.107705 6.458554 15 C 2.583479 2.920150 4.441081 5.295580 6.769018 16 C 3.858844 4.310894 5.832426 6.643024 8.130182 17 C 4.345753 5.177560 6.650304 7.645600 9.084439 18 C 3.814671 4.986702 6.325164 7.521022 8.861129 19 C 2.522507 3.852954 5.076421 6.367340 7.637105 20 H 2.687351 4.193491 5.172771 6.584991 7.714805 21 H 4.665083 5.948535 7.213968 8.474593 9.766292 22 H 5.429150 6.230889 7.715969 8.669170 10.123476 23 H 4.727524 4.913613 6.427476 7.041093 8.553171 24 H 2.815207 2.544457 4.026139 4.616583 6.126598 25 C 1.533233 2.527934 3.042602 4.462890 5.468136 26 C 2.557285 3.573529 3.627137 5.093953 5.797371 27 C 3.837584 4.730131 4.641141 5.992444 6.529954 28 C 4.338799 5.071218 5.110658 6.320892 6.932152 29 C 3.821706 4.395351 4.712318 5.824257 6.659662 30 C 2.535145 3.120412 3.721123 4.898893 5.946646 31 H 2.726243 3.016808 3.897651 4.873494 6.080864 32 H 4.678181 5.099854 5.468235 6.418581 7.261971 33 H 5.422304 6.115499 6.070612 7.205377 7.700344 34 H 4.701620 5.608501 5.356877 6.687270 7.045960 35 H 2.753230 3.796117 3.718565 5.200797 5.799753 36 O 1.443078 2.426473 2.922198 4.310230 5.286765 37 H 1.962753 2.709790 3.380854 4.586278 5.626684 6 7 8 9 10 6 H 0.000000 7 H 1.787625 0.000000 8 H 1.780054 1.757485 0.000000 9 O 2.522709 3.144925 3.046847 0.000000 10 H 3.745916 2.576904 3.258000 3.073974 0.000000 11 H 3.784938 3.007899 2.647904 3.115501 1.738349 12 H 4.814982 4.719640 4.369810 2.709859 3.066212 13 H 4.833542 4.474728 4.788066 2.742106 2.502324 14 C 7.253390 6.687534 6.674302 5.228051 4.288672 15 C 7.402183 7.124873 7.094530 5.090747 4.918087 16 C 8.723254 8.510351 8.445366 6.340482 6.301800 17 C 9.771544 9.398277 9.316109 7.487896 7.045524 18 C 9.665392 9.077092 9.005696 7.585869 6.624949 19 C 8.497395 7.798604 7.759506 6.581207 5.331044 20 H 8.655781 7.778560 7.752850 6.982033 5.311254 21 H 10.611235 9.940814 9.859311 8.604136 7.461968 22 H 10.781151 10.457637 10.358553 8.447866 8.118410 23 H 9.034139 8.998801 8.926778 6.559846 6.942266 24 H 6.647394 6.552916 6.543823 4.232473 4.575982 25 C 6.399432 5.294067 5.769123 5.045426 2.729232 26 C 6.816998 5.456874 5.943915 5.904036 3.127336 27 C 7.514518 5.984260 6.761558 6.835909 3.888629 28 C 7.813601 6.336042 7.359669 7.024737 4.264113 29 C 7.452954 6.195521 7.220524 6.320646 3.977419 30 C 6.752857 5.690645 6.464774 5.303191 3.239475 31 H 6.770980 5.956678 6.689043 5.026078 3.607622 32 H 7.954911 6.779258 7.930193 6.788321 4.728790 33 H 8.546761 7.003946 8.152187 7.924623 5.152693 34 H 8.054974 6.428612 7.169072 7.626080 4.593071 35 H 6.866890 5.534686 5.744369 6.089513 3.408890 36 O 6.260370 5.463928 5.174683 4.907418 3.322474 37 H 6.532268 5.967379 5.439164 5.025440 4.001611 11 12 13 14 15 11 H 0.000000 12 H 2.538648 0.000000 13 H 3.060527 1.746137 0.000000 14 C 4.209183 2.754866 2.822219 0.000000 15 C 4.911293 2.812476 2.807863 1.394759 0.000000 16 C 6.267635 4.104883 4.143537 2.424481 1.394321 17 C 6.944346 5.055391 5.161096 2.809053 2.413908 18 C 6.469742 5.023337 5.169394 2.426232 2.776449 19 C 5.173455 4.041029 4.178455 1.400093 2.399534 20 H 5.107878 4.509545 4.665446 2.147571 3.380880 21 H 7.272516 6.012580 6.182398 3.403863 3.860191 22 H 8.012997 6.058323 6.168836 3.892563 3.397131 23 H 6.946208 4.599324 4.599115 3.400294 2.146112 24 H 4.650808 2.331409 2.197816 2.156786 1.081627 25 C 3.352740 3.466945 2.786777 2.512925 3.584747 26 C 3.607610 4.476842 4.018225 3.610742 4.843231 27 C 4.711328 5.717532 4.980500 4.762873 5.920944 28 C 5.449950 6.121789 5.019656 5.073266 6.017820 29 C 5.284304 5.427036 4.097278 4.356807 5.057577 30 C 4.332251 4.103207 2.854553 3.056289 3.740667 31 H 4.669054 3.868840 2.433359 2.885979 3.156624 32 H 6.157111 6.102352 4.600981 5.040063 5.521313 33 H 6.407223 7.178121 6.012285 6.119597 7.031929 34 H 5.260169 6.558353 5.956042 5.659141 6.886122 35 H 3.377173 4.535641 4.481777 3.859972 5.177865 36 O 2.561034 2.701402 3.373686 2.417321 3.582932 37 H 2.983022 2.588555 3.673141 2.452911 3.422270 16 17 18 19 20 16 C 0.000000 17 C 1.387901 0.000000 18 C 2.400976 1.393088 0.000000 19 C 2.771830 2.410299 1.387517 0.000000 20 H 3.854865 3.390326 2.143017 1.083046 0.000000 21 H 3.385466 2.151581 1.083772 2.142634 2.463340 22 H 2.149023 1.083511 2.153512 3.393115 4.285895 23 H 1.083689 2.147464 3.386606 3.855483 4.938520 24 H 2.135339 3.382822 3.857803 3.389756 4.287980 25 C 4.739256 5.064862 4.370332 3.084529 2.938410 26 C 5.934182 6.058436 5.125846 3.815122 3.265250 27 C 6.934877 6.995278 6.046247 4.853635 4.258985 28 C 6.957297 7.091556 6.309535 5.257313 4.866383 29 C 5.968144 6.260942 5.708920 4.749435 4.648512 30 C 4.769958 5.193446 4.722616 3.681176 3.757939 31 H 4.124379 4.743992 4.565905 3.714560 4.087574 32 H 6.310771 6.649559 6.254894 5.456613 5.476597 33 H 7.913958 8.000527 7.211886 6.232600 5.805047 34 H 7.881376 7.850231 6.799563 5.619890 4.880703 35 H 6.263572 6.316697 5.289474 3.950694 3.250449 36 O 4.710099 4.963772 4.197651 2.884075 2.664703 37 H 4.430153 4.681832 4.023573 2.884326 2.847502 21 22 23 24 25 21 H 0.000000 22 H 2.483104 0.000000 23 H 4.286081 2.479113 0.000000 24 H 4.941573 4.275338 2.446062 0.000000 25 C 5.065077 6.109849 5.625395 3.845352 0.000000 26 C 5.609557 7.074827 6.885685 5.176950 1.393939 27 C 6.420041 7.954800 7.861539 6.241854 2.420481 28 C 6.729952 7.998742 7.787241 6.267104 2.805853 29 C 6.279340 7.156531 6.696734 5.219194 2.423661 30 C 5.446703 6.163616 5.520225 3.886149 1.397597 31 H 5.406744 5.673652 4.731951 3.164867 2.153831 32 H 6.826425 7.462664 6.919280 5.611835 3.401150 33 H 7.554847 8.858478 8.720512 7.276570 3.889381 34 H 7.058939 8.790034 8.841436 7.240317 3.397403 35 H 5.703030 7.332417 7.251884 5.551182 2.141950 36 O 4.859529 6.008960 5.633165 3.915533 2.390144 37 H 4.698831 5.680851 5.308418 3.779915 3.214358 26 27 28 29 30 26 C 0.000000 27 C 1.393454 0.000000 28 C 2.415239 1.389026 0.000000 29 C 2.777784 2.400724 1.392264 0.000000 30 C 2.400407 2.771306 2.410756 1.388921 0.000000 31 H 3.386469 3.855040 3.387280 2.138615 1.083924 32 H 3.861460 3.385750 2.151268 1.083722 2.143417 33 H 3.398445 2.150756 1.083529 2.152514 3.393599 34 H 2.145670 1.083956 2.147614 3.385910 3.855229 35 H 1.080830 2.149713 3.393446 3.858611 3.380485 36 O 2.691309 4.083371 4.968128 4.809946 3.703561 37 H 3.634276 5.023756 5.876781 5.626544 4.432424 31 32 33 34 35 31 H 0.000000 32 H 2.454660 0.000000 33 H 4.281132 2.482570 0.000000 34 H 4.938958 4.285850 2.479797 0.000000 35 H 4.281131 4.942282 4.289987 2.469421 0.000000 36 O 4.103472 5.785677 6.018406 4.684237 2.288444 37 H 4.663898 6.555524 6.935148 5.614262 3.194986 36 37 36 O 0.000000 37 H 0.964137 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.173370 -0.226348 0.553880 2 6 0 0.949129 -1.092511 -0.059344 3 6 0 2.350225 -0.645984 0.340789 4 6 0 3.449594 -1.544737 -0.195247 5 6 0 4.863364 -1.201579 0.229429 6 1 0 5.574843 -1.826102 -0.307568 7 1 0 5.079623 -0.145662 0.048070 8 1 0 4.974898 -1.369592 1.304963 9 8 0 3.218948 -2.489437 -0.918967 10 1 0 2.555831 0.371487 -0.010833 11 1 0 2.446051 -0.594580 1.430180 12 1 0 0.802278 -2.129919 0.253118 13 1 0 0.872170 -1.089607 -1.147546 14 6 0 -1.579030 -0.745491 0.208227 15 6 0 -1.816292 -1.770050 -0.707927 16 6 0 -3.114877 -2.203827 -0.971831 17 6 0 -4.194562 -1.622194 -0.322022 18 6 0 -3.969627 -0.598387 0.595540 19 6 0 -2.677209 -0.164697 0.853939 20 1 0 -2.509654 0.635648 1.564124 21 1 0 -4.804642 -0.133733 1.106819 22 1 0 -5.203236 -1.960706 -0.526918 23 1 0 -3.275581 -3.001906 -1.687112 24 1 0 -0.995261 -2.245798 -1.227049 25 6 0 -0.031831 1.231773 0.101496 26 6 0 0.271312 2.251808 1.001885 27 6 0 0.413668 3.566064 0.561224 28 6 0 0.256969 3.878853 -0.783024 29 6 0 -0.048668 2.866082 -1.688164 30 6 0 -0.193446 1.556675 -1.248170 31 1 0 -0.449663 0.783495 -1.963317 32 1 0 -0.181344 3.096978 -2.738658 33 1 0 0.367025 4.901374 -1.124161 34 1 0 0.647822 4.346280 1.276343 35 1 0 0.393446 2.014787 2.049309 36 8 0 -0.026999 -0.233906 1.989496 37 1 0 -0.362306 -1.078401 2.311921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4348695 0.2902525 0.2066526 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9280008567 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.91D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000181 0.000043 0.000363 Ang= 0.05 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) = -809.336661530 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0042 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 0.000026335 0.000056977 0.000020269 2 6 -0.000023509 0.000007511 0.000011783 3 6 -0.000004890 0.000033187 0.000005896 4 6 0.000011343 -0.000017653 0.000004161 5 6 -0.000011611 0.000051207 0.000001379 6 1 -0.000000645 -0.000004591 -0.000002380 7 1 -0.000005790 -0.000018034 0.000004400 8 1 0.000015038 -0.000017393 -0.000011385 9 8 -0.000001904 -0.000009804 0.000001260 10 1 -0.000005674 -0.000006860 0.000003295 11 1 0.000009934 -0.000005822 0.000000525 12 1 0.000003319 -0.000020060 0.000004438 13 1 -0.000011096 -0.000017664 0.000018315 14 6 -0.000008076 0.000003255 0.000037288 15 6 0.000041655 -0.000066747 -0.000018207 16 6 -0.000019335 0.000030738 -0.000031477 17 6 -0.000013198 -0.000002047 0.000042627 18 6 0.000039171 -0.000011788 -0.000003187 19 6 -0.000035365 0.000009882 -0.000076938 20 1 -0.000003811 0.000002511 0.000018289 21 1 -0.000007633 0.000009086 0.000003421 22 1 -0.000001474 -0.000009232 0.000000691 23 1 -0.000004182 -0.000004096 0.000002229 24 1 -0.000001371 0.000022205 0.000004232 25 6 -0.000029196 -0.000027728 0.000005232 26 6 -0.000015792 0.000030552 0.000007122 27 6 0.000019066 -0.000023369 -0.000000948 28 6 0.000011508 0.000005778 -0.000010705 29 6 -0.000008753 0.000018885 -0.000004361 30 6 0.000011051 -0.000009309 0.000015259 31 1 -0.000000248 0.000002391 -0.000001795 32 1 0.000000601 0.000002331 0.000000673 33 1 0.000001967 0.000000952 -0.000001539 34 1 -0.000001770 -0.000000960 -0.000002878 35 1 0.000003027 -0.000004453 -0.000001424 36 8 0.000014297 0.000000258 -0.000081659 37 1 0.000007012 -0.000010096 0.000036097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081659 RMS 0.000020756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050723 RMS 0.000011295 Search for a local minimum. Step number 12 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -4.71D-07 DEPred=-4.82D-07 R= 9.77D-01 Trust test= 9.77D-01 RLast= 2.84D-02 DXMaxT set to 2.91D-01 ITU= 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00064 0.00231 0.00298 0.00434 0.00489 Eigenvalues --- 0.00645 0.00677 0.01467 0.01589 0.02045 Eigenvalues --- 0.02136 0.02155 0.02174 0.02176 0.02188 Eigenvalues --- 0.02197 0.02203 0.02210 0.02212 0.02219 Eigenvalues --- 0.02223 0.02230 0.02252 0.02348 0.02365 Eigenvalues --- 0.02872 0.03643 0.04098 0.04786 0.05263 Eigenvalues --- 0.05518 0.06996 0.07336 0.07771 0.08490 Eigenvalues --- 0.09663 0.10117 0.12481 0.13340 0.15679 Eigenvalues --- 0.15966 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16004 0.16015 Eigenvalues --- 0.16035 0.16232 0.16875 0.17908 0.18341 Eigenvalues --- 0.21892 0.22000 0.22009 0.22026 0.22190 Eigenvalues --- 0.23025 0.23634 0.23920 0.25007 0.25036 Eigenvalues --- 0.25799 0.26476 0.29199 0.29888 0.30327 Eigenvalues --- 0.30688 0.31003 0.32963 0.34136 0.34314 Eigenvalues --- 0.34400 0.34476 0.34761 0.34993 0.35148 Eigenvalues --- 0.35498 0.35519 0.35531 0.35550 0.35553 Eigenvalues --- 0.35572 0.35582 0.35692 0.36004 0.36076 Eigenvalues --- 0.40089 0.42385 0.42696 0.43105 0.43466 Eigenvalues --- 0.46075 0.46427 0.46807 0.46882 0.47058 Eigenvalues --- 0.47239 0.47481 0.48498 0.55113 0.99006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.44911398D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.147D-06 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.245D-06 DidBck=T Rises=T RFO-DIIS coefs: 0.52957 2.13041 -2.00000 0.17741 0.06451 RFO-DIIS coefs: 0.09810 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00231471 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91918 0.00004 -0.00011 -0.00001 -0.00012 2.91905 R2 2.90604 0.00002 0.00001 -0.00007 -0.00005 2.90599 R3 2.89739 -0.00000 -0.00008 -0.00005 -0.00012 2.89727 R4 2.72702 0.00002 0.00016 0.00013 0.00029 2.72732 R5 2.87993 0.00001 -0.00005 -0.00003 -0.00008 2.87985 R6 2.06613 -0.00002 0.00006 -0.00007 -0.00000 2.06613 R7 2.06155 0.00003 0.00001 0.00007 0.00008 2.06163 R8 2.86822 -0.00000 0.00006 0.00003 0.00009 2.86831 R9 2.07109 0.00000 -0.00000 -0.00002 -0.00002 2.07107 R10 2.06888 0.00000 -0.00000 0.00001 0.00001 2.06889 R11 2.86395 -0.00001 0.00000 -0.00004 -0.00004 2.86391 R12 2.29072 0.00000 -0.00000 0.00000 -0.00000 2.29072 R13 2.05676 -0.00000 0.00000 -0.00002 -0.00001 2.05675 R14 2.06545 0.00001 -0.00000 0.00007 0.00007 2.06552 R15 2.06788 -0.00001 0.00000 -0.00006 -0.00006 2.06782 R16 2.63571 -0.00003 -0.00008 -0.00003 -0.00011 2.63560 R17 2.64579 0.00005 0.00002 0.00008 0.00009 2.64589 R18 2.63488 0.00002 0.00006 0.00000 0.00006 2.63494 R19 2.04398 0.00000 0.00003 -0.00001 0.00001 2.04399 R20 2.62275 -0.00003 -0.00000 -0.00005 -0.00005 2.62270 R21 2.04788 0.00000 -0.00001 0.00001 -0.00000 2.04787 R22 2.63255 0.00002 0.00001 0.00005 0.00006 2.63261 R23 2.04754 0.00000 -0.00000 0.00000 0.00000 2.04754 R24 2.62203 -0.00002 0.00001 -0.00006 -0.00005 2.62197 R25 2.04803 -0.00000 0.00001 -0.00001 -0.00000 2.04803 R26 2.04666 -0.00001 -0.00001 0.00000 -0.00001 2.04665 R27 2.63416 0.00001 -0.00004 -0.00001 -0.00005 2.63411 R28 2.64108 -0.00001 0.00005 0.00000 0.00005 2.64112 R29 2.63325 0.00002 -0.00002 0.00003 0.00001 2.63326 R30 2.04247 -0.00000 0.00002 -0.00001 0.00001 2.04249 R31 2.62488 -0.00001 -0.00001 -0.00002 -0.00002 2.62485 R32 2.04838 -0.00000 0.00001 -0.00000 0.00001 2.04839 R33 2.63100 0.00001 0.00002 0.00002 0.00004 2.63104 R34 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R35 2.62468 -0.00001 0.00001 -0.00004 -0.00003 2.62465 R36 2.04794 -0.00000 -0.00001 0.00000 -0.00001 2.04793 R37 2.04832 -0.00000 0.00001 0.00000 0.00001 2.04833 R38 1.82195 -0.00001 0.00003 -0.00004 -0.00001 1.82194 A1 1.96675 -0.00001 -0.00020 0.00010 -0.00009 1.96666 A2 1.92734 -0.00000 0.00010 -0.00016 -0.00006 1.92727 A3 1.89471 0.00003 0.00016 -0.00003 0.00013 1.89484 A4 1.91677 -0.00000 0.00005 0.00016 0.00020 1.91697 A5 1.89078 0.00000 0.00005 -0.00017 -0.00012 1.89066 A6 1.86413 -0.00002 -0.00016 0.00010 -0.00006 1.86407 A7 1.98181 -0.00000 0.00034 -0.00006 0.00027 1.98208 A8 1.89755 -0.00000 -0.00001 0.00003 0.00002 1.89757 A9 1.92115 0.00001 -0.00022 0.00005 -0.00017 1.92098 A10 1.90335 0.00001 0.00004 -0.00016 -0.00013 1.90322 A11 1.90284 -0.00001 -0.00004 0.00011 0.00008 1.90292 A12 1.85263 -0.00000 -0.00014 0.00004 -0.00010 1.85253 A13 1.98197 0.00001 0.00002 -0.00007 -0.00005 1.98192 A14 1.93933 -0.00001 0.00003 0.00011 0.00014 1.93947 A15 1.93423 0.00001 -0.00001 -0.00010 -0.00012 1.93411 A16 1.87605 -0.00000 -0.00011 0.00023 0.00012 1.87617 A17 1.89212 -0.00001 0.00011 -0.00019 -0.00008 1.89204 A18 1.83303 0.00000 -0.00005 0.00005 -0.00000 1.83302 A19 2.02934 -0.00001 0.00004 -0.00002 0.00002 2.02936 A20 2.13472 0.00000 -0.00004 -0.00001 -0.00005 2.13467 A21 2.11911 0.00000 0.00000 0.00003 0.00003 2.11915 A22 1.91944 -0.00000 0.00002 -0.00003 -0.00002 1.91942 A23 1.93566 -0.00002 0.00003 -0.00059 -0.00055 1.93511 A24 1.91318 0.00002 -0.00005 0.00062 0.00057 1.91374 A25 1.92105 -0.00000 0.00002 -0.00031 -0.00029 1.92076 A26 1.90732 0.00001 -0.00004 0.00044 0.00041 1.90773 A27 1.86633 -0.00000 0.00002 -0.00011 -0.00010 1.86624 A28 2.15450 -0.00002 0.00011 -0.00001 0.00010 2.15460 A29 2.06378 0.00003 -0.00016 -0.00001 -0.00017 2.06361 A30 2.06489 -0.00001 0.00005 0.00001 0.00007 2.06495 A31 2.10747 0.00001 -0.00007 0.00002 -0.00005 2.10742 A32 2.10509 -0.00000 0.00003 0.00000 0.00003 2.10511 A33 2.07063 -0.00001 0.00004 -0.00002 0.00003 2.07065 A34 2.10078 0.00000 0.00003 -0.00002 0.00001 2.10080 A35 2.08535 0.00000 -0.00004 0.00001 -0.00003 2.08532 A36 2.09704 -0.00000 0.00001 0.00001 0.00002 2.09706 A37 2.08375 0.00000 0.00002 0.00001 0.00003 2.08379 A38 2.09987 -0.00000 0.00001 -0.00002 -0.00000 2.09986 A39 2.09957 -0.00000 -0.00003 0.00000 -0.00003 2.09954 A40 2.09760 -0.00000 -0.00006 0.00002 -0.00004 2.09756 A41 2.09602 -0.00001 -0.00001 -0.00003 -0.00004 2.09599 A42 2.08955 0.00001 0.00007 0.00001 0.00007 2.08962 A43 2.11187 -0.00000 0.00002 -0.00005 -0.00002 2.11184 A44 2.08015 -0.00001 -0.00011 0.00003 -0.00008 2.08007 A45 2.09116 0.00001 0.00009 0.00002 0.00011 2.09127 A46 2.12399 -0.00003 0.00005 0.00002 0.00008 2.12407 A47 2.08902 0.00002 -0.00005 -0.00004 -0.00009 2.08894 A48 2.07010 0.00000 -0.00001 0.00002 0.00001 2.07011 A49 2.10380 0.00000 -0.00002 -0.00000 -0.00002 2.10378 A50 2.08297 0.00000 0.00003 -0.00000 0.00003 2.08300 A51 2.09642 -0.00001 -0.00002 0.00000 -0.00001 2.09640 A52 2.10239 -0.00001 0.00004 -0.00002 0.00002 2.10240 A53 2.08554 0.00001 -0.00003 0.00002 -0.00001 2.08553 A54 2.09526 0.00000 -0.00001 0.00001 -0.00001 2.09525 A55 2.08303 -0.00000 -0.00000 0.00001 0.00001 2.08304 A56 2.10103 -0.00000 -0.00004 -0.00001 -0.00005 2.10098 A57 2.09912 0.00000 0.00004 0.00000 0.00004 2.09916 A58 2.09753 0.00001 -0.00005 0.00001 -0.00003 2.09750 A59 2.09680 -0.00000 0.00002 -0.00001 0.00001 2.09681 A60 2.08883 -0.00001 0.00003 -0.00001 0.00002 2.08885 A61 2.10951 -0.00001 0.00003 -0.00002 0.00002 2.10953 A62 2.09285 0.00000 -0.00008 -0.00001 -0.00010 2.09275 A63 2.08072 0.00001 0.00005 0.00003 0.00008 2.08080 A64 1.87759 -0.00002 0.00014 -0.00024 -0.00010 1.87749 D1 -3.07991 -0.00002 0.00001 -0.00007 -0.00005 -3.07996 D2 -0.95791 -0.00001 0.00028 -0.00030 -0.00002 -0.95793 D3 1.06459 -0.00001 -0.00001 -0.00021 -0.00022 1.06437 D4 1.05261 -0.00001 0.00002 -0.00022 -0.00020 1.05241 D5 -3.10857 -0.00000 0.00028 -0.00046 -0.00017 -3.10874 D6 -1.08607 0.00000 -0.00001 -0.00036 -0.00037 -1.08645 D7 -0.98553 -0.00000 0.00006 -0.00024 -0.00017 -0.98571 D8 1.13647 0.00000 0.00033 -0.00047 -0.00014 1.13633 D9 -3.12422 0.00001 0.00003 -0.00038 -0.00034 -3.12456 D10 -0.14681 0.00001 -0.00049 0.00199 0.00150 -0.14531 D11 2.98722 0.00001 -0.00057 0.00168 0.00110 2.98833 D12 2.00973 -0.00001 -0.00046 0.00196 0.00150 2.01124 D13 -1.13942 -0.00000 -0.00055 0.00165 0.00111 -1.13832 D14 -2.24345 -0.00003 -0.00060 0.00208 0.00148 -2.24197 D15 0.89058 -0.00002 -0.00068 0.00177 0.00108 0.89167 D16 -1.99105 -0.00001 0.00032 0.00052 0.00083 -1.99022 D17 1.13740 -0.00002 -0.00011 0.00055 0.00044 1.13784 D18 2.11269 0.00000 0.00046 0.00039 0.00085 2.11354 D19 -1.04204 0.00000 0.00004 0.00042 0.00046 -1.04158 D20 0.06597 0.00001 0.00047 0.00045 0.00092 0.06688 D21 -3.08876 0.00001 0.00004 0.00049 0.00053 -3.08824 D22 -1.34562 0.00002 0.00225 -0.00219 0.00006 -1.34556 D23 0.79544 0.00002 0.00214 -0.00219 -0.00005 0.79539 D24 2.85924 0.00002 0.00214 -0.00204 0.00010 2.85934 D25 3.08271 -0.00000 -0.00005 -0.00085 -0.00090 3.08182 D26 -1.08300 -0.00001 -0.00015 -0.00052 -0.00068 -1.08368 D27 0.94806 -0.00001 -0.00021 -0.00046 -0.00067 0.94739 D28 0.96395 -0.00001 -0.00029 -0.00072 -0.00101 0.96294 D29 3.08142 -0.00001 -0.00039 -0.00040 -0.00079 3.08063 D30 -1.17071 -0.00001 -0.00045 -0.00033 -0.00078 -1.17149 D31 -1.05171 0.00000 -0.00012 -0.00074 -0.00086 -1.05257 D32 1.06576 -0.00000 -0.00023 -0.00041 -0.00064 1.06512 D33 3.09682 -0.00000 -0.00028 -0.00035 -0.00063 3.09619 D34 -3.08446 -0.00001 0.00050 -0.00231 -0.00181 -3.08627 D35 0.05241 -0.00001 0.00047 -0.00206 -0.00159 0.05082 D36 1.04622 -0.00000 0.00053 -0.00257 -0.00204 1.04419 D37 -2.10009 -0.00000 0.00050 -0.00231 -0.00182 -2.10190 D38 -0.92667 0.00000 0.00059 -0.00264 -0.00205 -0.92872 D39 2.21020 0.00000 0.00056 -0.00239 -0.00183 2.20837 D40 -3.01770 0.00000 0.00069 -0.00661 -0.00593 -3.02363 D41 -0.88869 -0.00002 0.00075 -0.00742 -0.00667 -0.89536 D42 1.16815 -0.00002 0.00075 -0.00753 -0.00678 1.16137 D43 0.12857 0.00000 0.00072 -0.00686 -0.00615 0.12242 D44 2.25758 -0.00002 0.00078 -0.00767 -0.00689 2.25069 D45 -1.96877 -0.00002 0.00078 -0.00778 -0.00699 -1.97576 D46 3.13332 -0.00000 -0.00024 -0.00002 -0.00026 3.13306 D47 -0.00618 0.00001 0.00002 -0.00042 -0.00040 -0.00658 D48 -0.00070 -0.00001 -0.00016 0.00029 0.00014 -0.00057 D49 -3.14021 0.00001 0.00011 -0.00011 0.00000 -3.14021 D50 -3.12997 -0.00000 -0.00004 0.00027 0.00023 -3.12975 D51 0.01284 -0.00001 -0.00001 0.00014 0.00013 0.01297 D52 0.00445 0.00000 -0.00012 -0.00003 -0.00015 0.00430 D53 -3.13592 -0.00000 -0.00009 -0.00016 -0.00025 -3.13617 D54 -0.00249 0.00001 0.00034 -0.00036 -0.00002 -0.00251 D55 -3.14093 0.00000 0.00041 -0.00038 0.00003 -3.14090 D56 3.13706 -0.00001 0.00008 0.00003 0.00011 3.13717 D57 -0.00138 -0.00001 0.00015 0.00001 0.00016 -0.00122 D58 0.00197 -0.00001 -0.00025 0.00016 -0.00008 0.00189 D59 -3.14038 -0.00001 0.00004 -0.00001 0.00002 -3.14036 D60 3.14039 -0.00000 -0.00031 0.00018 -0.00014 3.14025 D61 -0.00196 -0.00000 -0.00003 0.00000 -0.00003 -0.00199 D62 0.00174 0.00000 -0.00003 0.00010 0.00007 0.00181 D63 3.13775 0.00001 -0.00019 0.00009 -0.00009 3.13766 D64 -3.13909 0.00000 -0.00031 0.00028 -0.00004 -3.13912 D65 -0.00308 0.00001 -0.00047 0.00027 -0.00020 -0.00328 D66 -0.00502 0.00000 0.00022 -0.00017 0.00005 -0.00497 D67 3.13534 0.00000 0.00019 -0.00004 0.00015 3.13549 D68 -3.14105 -0.00000 0.00037 -0.00016 0.00021 -3.14084 D69 -0.00068 -0.00000 0.00034 -0.00003 0.00031 -0.00037 D70 3.12509 -0.00000 -0.00034 -0.00010 -0.00044 3.12464 D71 -0.01888 0.00000 -0.00050 -0.00009 -0.00058 -0.01946 D72 -0.00351 0.00000 0.00008 -0.00013 -0.00005 -0.00356 D73 3.13571 0.00000 -0.00007 -0.00012 -0.00019 3.13552 D74 -3.12281 -0.00000 0.00030 0.00019 0.00049 -3.12232 D75 0.03484 0.00000 0.00040 0.00009 0.00049 0.03533 D76 0.00606 -0.00000 -0.00011 0.00022 0.00011 0.00617 D77 -3.11948 -0.00000 -0.00001 0.00012 0.00011 -3.11937 D78 -0.00131 0.00000 -0.00002 -0.00003 -0.00005 -0.00136 D79 3.13972 -0.00000 -0.00005 0.00000 -0.00005 3.13967 D80 -3.14051 0.00000 0.00013 -0.00004 0.00009 -3.14042 D81 0.00051 -0.00000 0.00011 -0.00001 0.00009 0.00061 D82 0.00365 -0.00000 -0.00001 0.00011 0.00010 0.00375 D83 3.14059 -0.00000 0.00003 0.00008 0.00010 3.14069 D84 -3.13737 0.00000 0.00002 0.00008 0.00010 -3.13728 D85 -0.00044 0.00000 0.00005 0.00005 0.00010 -0.00034 D86 -0.00112 -0.00000 -0.00002 -0.00002 -0.00005 -0.00117 D87 3.13326 0.00000 -0.00006 -0.00005 -0.00011 3.13315 D88 -3.13807 -0.00000 -0.00006 0.00001 -0.00005 -3.13811 D89 -0.00368 0.00000 -0.00009 -0.00002 -0.00011 -0.00379 D90 -0.00378 0.00000 0.00008 -0.00014 -0.00006 -0.00384 D91 3.12186 -0.00000 -0.00001 -0.00005 -0.00006 3.12180 D92 -3.13820 0.00000 0.00012 -0.00012 -0.00000 -3.13820 D93 -0.01255 -0.00000 0.00002 -0.00002 -0.00000 -0.01255 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.013343 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-2.447477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021464 0.008549 0.004207 2 6 0 0.007716 0.033961 1.548632 3 6 0 1.398813 0.015648 2.170681 4 6 0 1.387769 0.123655 3.684636 5 6 0 2.741724 0.186390 4.362617 6 1 0 2.618914 0.141556 5.443122 7 1 0 3.384866 -0.630093 4.024346 8 1 0 3.244739 1.120348 4.094156 9 8 0 0.358561 0.163048 4.323860 10 1 0 1.936047 -0.903299 1.909808 11 1 0 2.014600 0.827686 1.770667 12 1 0 -0.519578 0.932545 1.880170 13 1 0 -0.564444 -0.812216 1.931805 14 6 0 -1.387287 0.114882 -0.603163 15 6 0 -2.557295 0.053931 0.153510 16 6 0 -3.806636 0.166832 -0.455277 17 6 0 -3.904587 0.345191 -1.828152 18 6 0 -2.742608 0.408274 -2.594052 19 6 0 -1.500189 0.291385 -1.987540 20 1 0 -0.600792 0.335584 -2.589299 21 1 0 -2.806015 0.543613 -3.667469 22 1 0 -4.875829 0.433965 -2.300174 23 1 0 -4.702483 0.117255 0.152490 24 1 0 -2.513379 -0.080237 1.225892 25 6 0 0.712446 -1.262283 -0.503861 26 6 0 1.917676 -1.211402 -1.202304 27 6 0 2.534931 -2.383154 -1.635578 28 6 0 1.958562 -3.620033 -1.376176 29 6 0 0.753336 -3.679087 -0.681628 30 6 0 0.136805 -2.510817 -0.252573 31 1 0 -0.810413 -2.573750 0.270607 32 1 0 0.288393 -4.636824 -0.479117 33 1 0 2.439245 -4.530290 -1.714421 34 1 0 3.471011 -2.323756 -2.178894 35 1 0 2.370523 -0.251835 -1.408145 36 8 0 0.804251 1.125827 -0.466813 37 1 0 0.260993 1.917883 -0.382751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544695 0.000000 3 C 2.567245 1.523952 0.000000 4 C 3.927543 2.544623 1.517843 0.000000 5 C 5.140737 3.926391 2.576266 1.515516 0.000000 6 H 6.028783 4.690094 3.494763 2.146698 1.088385 7 H 5.280326 4.239725 2.792393 2.161466 1.093025 8 H 5.324780 4.258902 2.885752 2.146961 1.094245 9 O 4.335539 2.800294 2.395836 1.212199 2.383592 10 H 2.851036 2.174250 1.095964 2.122559 2.802287 11 H 2.786388 2.169535 1.094811 2.133508 2.767341 12 H 2.160031 1.093348 2.146002 2.747431 4.165979 13 H 2.175449 1.090966 2.144015 2.785571 4.223364 14 C 1.537785 2.565697 3.932736 5.107468 6.458546 15 C 2.583477 2.919940 4.440860 5.295021 6.768584 16 C 3.858825 4.310752 5.832256 6.642483 8.129791 17 C 4.345658 5.177417 6.650211 7.645190 9.084287 18 C 3.814555 4.986604 6.325204 7.520834 8.861285 19 C 2.522396 3.852863 5.076519 6.367261 7.637365 20 H 2.687086 4.193296 5.172832 6.584949 7.715168 21 H 4.664990 5.948490 7.214105 8.474529 9.766642 22 H 5.429054 6.230756 7.715871 8.668731 10.123299 23 H 4.727524 4.913464 6.427226 7.040402 8.552553 24 H 2.815284 2.544233 4.025800 4.615836 6.125866 25 C 1.533168 2.527770 3.042595 4.463227 5.468019 26 C 2.557259 3.573028 3.626555 5.093660 5.796657 27 C 3.837532 4.729530 4.640325 5.992057 6.528680 28 C 4.338711 5.070697 5.109959 6.320824 6.930797 29 C 3.821605 4.395080 4.712045 5.824741 6.658829 30 C 2.535044 3.120401 3.721270 4.899691 5.946470 31 H 2.726034 3.017092 3.898197 4.874791 6.081167 32 H 4.678071 5.099685 5.468085 6.419317 7.261172 33 H 5.422215 6.114920 6.069767 7.205181 7.698634 34 H 4.701591 5.607824 5.355895 6.686606 7.044435 35 H 2.753292 3.795664 3.718032 5.200309 5.799269 36 O 1.443233 2.426655 2.922734 4.310379 5.287696 37 H 1.962821 2.709898 3.381293 4.586122 5.627665 6 7 8 9 10 6 H 0.000000 7 H 1.787470 0.000000 8 H 1.780280 1.757428 0.000000 9 O 2.522381 3.142817 3.049461 0.000000 10 H 3.747310 2.577787 3.252568 3.074606 0.000000 11 H 3.784560 3.013605 2.645278 3.114964 1.738343 12 H 4.813567 4.720594 4.371165 2.708297 3.066153 13 H 4.834542 4.473136 4.787530 2.743174 2.502246 14 C 7.253131 6.688966 6.673187 5.227414 4.289086 15 C 7.401407 7.124643 7.094332 5.089788 4.918435 16 C 8.722353 8.509982 8.445615 6.339481 6.302159 17 C 9.770821 9.398884 9.315978 7.486978 7.045855 18 C 9.665052 9.078950 9.004860 7.585175 6.625314 19 C 8.497305 7.801003 7.758128 6.580668 5.331445 20 H 8.655862 7.781921 7.750647 6.981539 5.311530 21 H 10.611049 9.943269 9.858350 8.603528 7.462353 22 H 10.780320 10.458052 10.358677 8.446896 8.118736 23 H 9.032953 8.997500 8.927556 6.558703 6.942606 24 H 6.646401 6.551562 6.544025 4.231386 4.576304 25 C 6.400937 5.295862 5.764651 5.046156 2.729811 26 C 6.817911 5.459710 5.937226 5.904104 3.127380 27 C 7.515929 5.985845 6.753385 6.836272 3.888238 28 C 7.815909 6.335591 7.351870 7.025817 4.263665 29 C 7.455887 6.194150 7.214553 6.322400 3.977354 30 C 6.755508 5.690260 6.460547 5.304947 3.239950 31 H 6.774074 5.955562 6.686565 5.028461 3.608383 32 H 7.958464 6.776667 7.924635 6.790602 4.728736 33 H 8.549201 7.002798 8.143593 7.925749 5.152020 34 H 8.055988 6.430870 7.159903 7.626096 4.592526 35 H 6.867045 5.539307 5.737809 6.089006 3.409103 36 O 6.260121 5.469308 5.172857 4.906743 3.323648 37 H 6.531150 5.972710 5.438887 5.024057 4.002586 11 12 13 14 15 11 H 0.000000 12 H 2.538710 0.000000 13 H 3.060509 1.746102 0.000000 14 C 4.209037 2.754711 2.821816 0.000000 15 C 4.910817 2.811692 2.807847 1.394700 0.000000 16 C 6.267244 4.104312 4.143489 2.424421 1.394353 17 C 6.944139 5.055187 5.160758 2.808993 2.413920 18 C 6.469754 5.023483 5.168886 2.426235 2.776507 19 C 5.173536 4.041270 4.177897 1.400143 2.399574 20 H 5.108008 4.509891 4.664671 2.147561 3.380863 21 H 7.272713 6.012932 6.181810 3.403905 3.860249 22 H 8.012788 6.058117 6.168521 3.892504 3.397144 23 H 6.945676 4.598507 4.599266 3.400227 2.146122 24 H 4.650128 2.330032 2.198284 2.156756 1.081634 25 C 3.352172 3.466808 2.786661 2.513030 3.585493 26 C 3.606360 4.476424 4.017824 3.611202 4.844035 27 C 4.709856 5.717025 4.979979 4.763387 5.922076 28 C 5.448666 6.121351 5.019176 5.073642 6.019213 29 C 5.283515 5.426810 4.097014 4.356905 5.058968 30 C 4.331884 4.103191 2.854558 3.056151 3.741793 31 H 4.669116 3.869029 2.433738 2.885308 3.157534 32 H 6.156476 6.102207 4.600815 5.040039 5.522802 33 H 6.405784 7.177625 6.011754 6.120038 7.033468 34 H 5.258493 6.557767 5.955460 5.659765 6.887234 35 H 3.375928 4.535246 4.481442 3.860519 5.178383 36 O 2.561279 2.701519 3.373826 2.417320 3.582423 37 H 2.983434 2.588627 3.673140 2.452798 3.421204 16 17 18 19 20 16 C 0.000000 17 C 1.387873 0.000000 18 C 2.401001 1.393118 0.000000 19 C 2.771830 2.410276 1.387489 0.000000 20 H 3.854862 3.390354 2.143055 1.083043 0.000000 21 H 3.385466 2.151585 1.083771 2.142653 2.463481 22 H 2.148995 1.083511 2.153521 3.393084 4.285932 23 H 1.083689 2.147448 3.386634 3.855482 4.938517 24 H 2.135389 3.382843 3.857869 3.389808 4.287957 25 C 4.739918 5.065048 4.370018 3.083980 2.937145 26 C 5.935093 6.059160 5.126262 3.815333 3.264905 27 C 6.936210 6.996309 6.046748 4.853785 4.258389 28 C 6.958873 7.092517 6.309634 5.256987 4.865066 29 C 5.969562 6.261435 5.708372 4.748518 4.646553 30 C 4.770914 5.193465 4.721719 3.679972 3.755840 31 H 4.124930 4.743302 4.564221 3.712684 4.085001 32 H 6.312285 6.649921 6.254033 5.455420 5.474337 33 H 7.915771 8.001716 7.212127 6.232358 5.803789 34 H 7.882768 7.851481 6.800398 5.620356 4.880584 35 H 6.264226 6.317425 5.290202 3.951354 3.250984 36 O 4.709573 4.963445 4.197647 2.884328 2.665254 37 H 4.429113 4.681303 4.023729 2.884893 2.848719 21 22 23 24 25 21 H 0.000000 22 H 2.483071 0.000000 23 H 4.286077 2.479096 0.000000 24 H 4.941639 4.275361 2.446093 0.000000 25 C 5.064508 6.110058 5.626311 3.846455 0.000000 26 C 5.609846 7.075610 6.886749 5.177829 1.393913 27 C 6.420300 7.955954 7.863167 6.243145 2.420452 28 C 6.729574 7.999848 7.789330 6.268904 2.805837 29 C 6.278170 7.157121 6.698800 5.221281 2.423678 30 C 5.445295 6.163676 5.521734 3.888065 1.397621 31 H 5.404519 5.672995 4.733251 3.167060 2.153799 32 H 6.824798 7.463132 6.921636 5.614220 3.401171 33 H 7.554578 8.859867 8.722919 7.278523 3.889366 34 H 7.059655 8.791443 8.843071 7.241468 3.397373 35 H 5.703844 7.333189 7.252532 5.551584 2.141951 36 O 4.859752 6.008593 5.632483 3.914907 2.390161 37 H 4.699418 5.680269 5.307055 3.778538 3.214332 26 27 28 29 30 26 C 0.000000 27 C 1.393460 0.000000 28 C 2.415244 1.389013 0.000000 29 C 2.777815 2.400738 1.392284 0.000000 30 C 2.400411 2.771283 2.410735 1.388903 0.000000 31 H 3.386434 3.855022 3.387304 2.138652 1.083929 32 H 3.861487 3.385759 2.151290 1.083718 2.143410 33 H 3.398429 2.150713 1.083529 2.152557 3.393597 34 H 2.145672 1.083959 2.147601 3.385925 3.855209 35 H 1.080838 2.149716 3.393448 3.858650 3.380509 36 O 2.691339 4.083407 4.968154 4.809982 3.703587 37 H 3.634377 5.023872 5.876831 5.626526 4.432353 31 32 33 34 35 31 H 0.000000 32 H 2.454737 0.000000 33 H 4.281199 2.482638 0.000000 34 H 4.938942 4.285859 2.479732 0.000000 35 H 4.281105 4.942317 4.289955 2.469410 0.000000 36 O 4.103389 5.785707 6.018421 4.684278 2.288507 37 H 4.663642 6.555473 6.935205 5.614432 3.195188 36 37 36 O 0.000000 37 H 0.964131 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.173653 -0.226037 0.553735 2 6 0 0.948680 -1.092294 -0.059494 3 6 0 2.349961 -0.646309 0.340434 4 6 0 3.448831 -1.546201 -0.194848 5 6 0 4.863012 -1.202192 0.227689 6 1 0 5.573605 -1.831971 -0.304307 7 1 0 5.080797 -0.148111 0.037461 8 1 0 4.974250 -1.361200 1.304590 9 8 0 3.217425 -2.492252 -0.916558 10 1 0 2.556264 0.370837 -0.011689 11 1 0 2.445651 -0.594388 1.429818 12 1 0 0.801674 -2.129706 0.252878 13 1 0 0.871481 -1.089358 -1.147721 14 6 0 -1.579302 -0.745016 0.207911 15 6 0 -1.816583 -1.770596 -0.707006 16 6 0 -3.115278 -2.204233 -0.970767 17 6 0 -4.194931 -1.621429 -0.322016 18 6 0 -3.969945 -0.596618 0.594456 19 6 0 -2.677475 -0.163090 0.852720 20 1 0 -2.509718 0.637912 1.562111 21 1 0 -4.805005 -0.131027 1.104809 22 1 0 -5.203661 -1.959852 -0.526790 23 1 0 -3.276027 -3.003168 -1.685080 24 1 0 -0.995557 -2.247199 -1.225366 25 6 0 -0.031656 1.232056 0.101622 26 6 0 0.272600 2.251770 1.001958 27 6 0 0.415847 3.565940 0.561311 28 6 0 0.258998 3.878929 -0.782860 29 6 0 -0.047819 2.866465 -1.687976 30 6 0 -0.193544 1.557182 -1.247982 31 1 0 -0.450723 0.784191 -1.962996 32 1 0 -0.180722 3.097540 -2.738397 33 1 0 0.369857 4.901385 -1.123931 34 1 0 0.650825 4.345937 1.276404 35 1 0 0.394783 2.014634 2.049358 36 8 0 -0.027569 -0.233767 1.989535 37 1 0 -0.363085 -1.078266 2.311713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4348261 0.2903034 0.2066331 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9297466292 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.89D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000083 -0.000003 0.000168 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) = -809.336661883 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0042 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 0.000060520 0.000112588 -0.000012128 2 6 -0.000064430 0.000011235 0.000048140 3 6 0.000020616 0.000026779 0.000007695 4 6 0.000003177 -0.000003660 -0.000010684 5 6 -0.000004082 0.000034983 -0.000001949 6 1 0.000000323 -0.000003290 -0.000001483 7 1 -0.000005094 -0.000014568 0.000005671 8 1 0.000012253 -0.000014122 -0.000009439 9 8 -0.000001371 -0.000009733 0.000003627 10 1 -0.000007371 -0.000007598 -0.000001535 11 1 0.000009236 -0.000002981 0.000004307 12 1 0.000007802 -0.000019434 0.000001200 13 1 0.000003289 -0.000005813 0.000013413 14 6 0.000031382 0.000023548 -0.000021199 15 6 0.000008755 -0.000083146 -0.000014350 16 6 -0.000012031 0.000032394 -0.000010412 17 6 -0.000009652 0.000008291 0.000027382 18 6 0.000024582 -0.000026301 -0.000000094 19 6 -0.000040009 0.000006607 -0.000044488 20 1 -0.000007992 -0.000002638 0.000009777 21 1 -0.000003097 0.000017383 0.000004316 22 1 -0.000002033 -0.000012139 0.000000922 23 1 -0.000005927 -0.000007566 0.000000160 24 1 -0.000004742 0.000025830 -0.000002451 25 6 -0.000038604 -0.000060781 0.000023337 26 6 -0.000008219 0.000035403 -0.000011376 27 6 0.000023885 -0.000017503 -0.000003520 28 6 0.000007144 0.000000544 -0.000005931 29 6 0.000001461 0.000017283 -0.000018484 30 6 0.000009874 0.000011589 0.000016583 31 1 0.000003535 -0.000005366 -0.000000031 32 1 0.000000816 -0.000000328 0.000002217 33 1 -0.000003631 -0.000002193 -0.000001483 34 1 -0.000002966 -0.000001468 -0.000001066 35 1 0.000003010 -0.000008031 0.000006701 36 8 -0.000016523 -0.000053485 -0.000039098 37 1 0.000006114 -0.000002313 0.000035754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112588 RMS 0.000023371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060628 RMS 0.000013325 Search for a local minimum. Step number 13 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -3.52D-07 DEPred=-2.45D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.74D-02 DXMaxT set to 2.91D-01 ITU= 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00036 0.00245 0.00257 0.00368 0.00457 Eigenvalues --- 0.00572 0.00673 0.01476 0.01604 0.02025 Eigenvalues --- 0.02153 0.02159 0.02171 0.02177 0.02188 Eigenvalues --- 0.02198 0.02204 0.02211 0.02212 0.02219 Eigenvalues --- 0.02224 0.02225 0.02253 0.02308 0.02473 Eigenvalues --- 0.02867 0.03676 0.04098 0.04867 0.05263 Eigenvalues --- 0.05443 0.06907 0.07334 0.07779 0.08513 Eigenvalues --- 0.09661 0.10088 0.12511 0.13342 0.15778 Eigenvalues --- 0.15976 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16015 0.16031 Eigenvalues --- 0.16046 0.16191 0.16747 0.17941 0.18474 Eigenvalues --- 0.21931 0.22001 0.22007 0.22035 0.22144 Eigenvalues --- 0.23394 0.23708 0.24637 0.25014 0.25059 Eigenvalues --- 0.26232 0.26623 0.29604 0.30241 0.30499 Eigenvalues --- 0.30832 0.32359 0.33164 0.34143 0.34311 Eigenvalues --- 0.34398 0.34466 0.34841 0.34992 0.35041 Eigenvalues --- 0.35491 0.35519 0.35534 0.35549 0.35553 Eigenvalues --- 0.35572 0.35582 0.35620 0.36014 0.36332 Eigenvalues --- 0.41822 0.42510 0.42602 0.43114 0.45370 Eigenvalues --- 0.46281 0.46447 0.46869 0.46988 0.47121 Eigenvalues --- 0.47323 0.47516 0.52135 0.55042 0.99006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.25664319D-06. 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. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.268D-06 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.916D-06 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.916D-06 DidBck=F Rises=T RFO-DIIS coefs: 2.42220 -2.00000 1.77529 -1.41463 0.21714 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00604358 RMS(Int)= 0.00006030 Iteration 2 RMS(Cart)= 0.00006293 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91905 0.00006 -0.00017 -0.00003 -0.00019 2.91886 R2 2.90599 0.00004 -0.00003 -0.00004 -0.00007 2.90592 R3 2.89727 0.00002 -0.00015 -0.00004 -0.00019 2.89708 R4 2.72732 -0.00005 0.00039 0.00007 0.00046 2.72778 R5 2.87985 0.00002 -0.00010 -0.00002 -0.00012 2.87973 R6 2.06613 -0.00002 0.00001 -0.00002 -0.00001 2.06612 R7 2.06163 0.00001 0.00008 0.00004 0.00013 2.06175 R8 2.86831 -0.00001 0.00012 0.00006 0.00018 2.86849 R9 2.07107 0.00000 -0.00003 -0.00001 -0.00004 2.07103 R10 2.06889 0.00000 0.00002 -0.00000 0.00002 2.06891 R11 2.86391 -0.00000 -0.00004 -0.00003 -0.00007 2.86384 R12 2.29072 0.00000 -0.00000 0.00000 0.00000 2.29073 R13 2.05675 -0.00000 -0.00001 -0.00002 -0.00003 2.05672 R14 2.06552 0.00001 0.00008 0.00010 0.00018 2.06570 R15 2.06782 -0.00000 -0.00007 -0.00009 -0.00015 2.06767 R16 2.63560 0.00001 -0.00013 -0.00009 -0.00022 2.63539 R17 2.64589 0.00003 0.00010 0.00010 0.00020 2.64608 R18 2.63494 0.00001 0.00009 0.00005 0.00014 2.63508 R19 2.04399 -0.00001 0.00002 0.00000 0.00002 2.04402 R20 2.62270 -0.00002 -0.00005 -0.00007 -0.00012 2.62258 R21 2.04787 0.00000 -0.00000 0.00000 -0.00000 2.04787 R22 2.63261 0.00001 0.00006 0.00006 0.00012 2.63273 R23 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R24 2.62197 -0.00001 -0.00005 -0.00007 -0.00012 2.62186 R25 2.04803 -0.00000 0.00000 -0.00000 0.00000 2.04803 R26 2.04665 -0.00001 -0.00001 -0.00001 -0.00002 2.04664 R27 2.63411 0.00002 -0.00006 -0.00003 -0.00009 2.63402 R28 2.64112 -0.00002 0.00007 0.00002 0.00009 2.64121 R29 2.63326 0.00002 0.00001 0.00002 0.00003 2.63329 R30 2.04249 -0.00001 0.00002 0.00000 0.00002 2.04251 R31 2.62485 -0.00001 -0.00002 -0.00002 -0.00005 2.62481 R32 2.04839 -0.00000 0.00001 -0.00000 0.00001 2.04839 R33 2.63104 0.00000 0.00004 0.00002 0.00007 2.63110 R34 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R35 2.62465 0.00000 -0.00002 -0.00004 -0.00006 2.62459 R36 2.04793 0.00000 -0.00001 -0.00000 -0.00001 2.04792 R37 2.04833 -0.00000 0.00001 -0.00000 0.00001 2.04834 R38 1.82194 -0.00000 0.00000 -0.00000 0.00000 1.82194 A1 1.96666 0.00001 -0.00013 0.00001 -0.00012 1.96654 A2 1.92727 0.00000 -0.00003 -0.00002 -0.00005 1.92722 A3 1.89484 0.00000 0.00011 0.00004 0.00015 1.89499 A4 1.91697 -0.00002 0.00022 0.00012 0.00034 1.91731 A5 1.89066 0.00001 -0.00008 -0.00008 -0.00016 1.89050 A6 1.86407 -0.00001 -0.00009 -0.00007 -0.00017 1.86390 A7 1.98208 -0.00004 0.00037 0.00003 0.00040 1.98248 A8 1.89757 0.00001 0.00003 0.00010 0.00013 1.89770 A9 1.92098 0.00003 -0.00026 -0.00010 -0.00036 1.92062 A10 1.90322 0.00002 -0.00016 0.00003 -0.00013 1.90309 A11 1.90292 -0.00000 0.00011 -0.00002 0.00009 1.90301 A12 1.85253 -0.00001 -0.00013 -0.00004 -0.00017 1.85236 A13 1.98192 0.00002 -0.00004 -0.00002 -0.00005 1.98186 A14 1.93947 -0.00002 0.00016 0.00012 0.00027 1.93974 A15 1.93411 0.00001 -0.00015 -0.00016 -0.00030 1.93381 A16 1.87617 0.00000 0.00010 0.00024 0.00034 1.87651 A17 1.89204 -0.00001 -0.00006 -0.00018 -0.00024 1.89180 A18 1.83302 0.00000 -0.00002 0.00002 -0.00000 1.83302 A19 2.02936 -0.00001 0.00002 -0.00001 0.00002 2.02937 A20 2.13467 0.00001 -0.00007 -0.00003 -0.00010 2.13457 A21 2.11915 0.00001 0.00004 0.00004 0.00009 2.11923 A22 1.91942 -0.00000 -0.00001 -0.00002 -0.00003 1.91939 A23 1.93511 -0.00001 -0.00064 -0.00081 -0.00145 1.93366 A24 1.91374 0.00002 0.00065 0.00085 0.00149 1.91524 A25 1.92076 -0.00000 -0.00034 -0.00044 -0.00078 1.91998 A26 1.90773 0.00000 0.00047 0.00059 0.00105 1.90878 A27 1.86624 -0.00000 -0.00011 -0.00014 -0.00024 1.86599 A28 2.15460 -0.00003 0.00016 0.00002 0.00018 2.15478 A29 2.06361 0.00006 -0.00023 -0.00005 -0.00028 2.06333 A30 2.06495 -0.00003 0.00007 0.00003 0.00010 2.06505 A31 2.10742 0.00002 -0.00007 -0.00001 -0.00008 2.10734 A32 2.10511 -0.00000 0.00003 0.00002 0.00006 2.10517 A33 2.07065 -0.00001 0.00003 -0.00002 0.00002 2.07067 A34 2.10080 -0.00000 0.00002 -0.00000 0.00002 2.10081 A35 2.08532 0.00000 -0.00004 -0.00002 -0.00006 2.08527 A36 2.09706 -0.00000 0.00002 0.00002 0.00004 2.09710 A37 2.08379 0.00000 0.00004 0.00001 0.00006 2.08384 A38 2.09986 -0.00000 -0.00000 0.00001 0.00001 2.09987 A39 2.09954 0.00000 -0.00004 -0.00003 -0.00007 2.09947 A40 2.09756 0.00001 -0.00006 0.00000 -0.00006 2.09750 A41 2.09599 -0.00001 -0.00003 -0.00005 -0.00009 2.09590 A42 2.08962 -0.00000 0.00010 0.00005 0.00015 2.08977 A43 2.11184 0.00000 -0.00000 -0.00003 -0.00003 2.11181 A44 2.08007 -0.00001 -0.00012 -0.00007 -0.00019 2.07988 A45 2.09127 0.00000 0.00012 0.00010 0.00022 2.09149 A46 2.12407 -0.00004 0.00011 -0.00003 0.00008 2.12415 A47 2.08894 0.00004 -0.00011 0.00001 -0.00010 2.08884 A48 2.07011 -0.00000 -0.00000 0.00001 0.00001 2.07011 A49 2.10378 0.00001 -0.00002 -0.00000 -0.00002 2.10376 A50 2.08300 0.00000 0.00003 0.00003 0.00007 2.08306 A51 2.09640 -0.00001 -0.00001 -0.00003 -0.00004 2.09636 A52 2.10240 -0.00001 0.00003 -0.00001 0.00002 2.10243 A53 2.08553 0.00001 -0.00002 -0.00001 -0.00002 2.08551 A54 2.09525 0.00000 -0.00002 0.00001 -0.00000 2.09525 A55 2.08304 -0.00000 0.00001 0.00000 0.00001 2.08305 A56 2.10098 0.00001 -0.00006 -0.00001 -0.00007 2.10091 A57 2.09916 -0.00000 0.00005 0.00001 0.00006 2.09922 A58 2.09750 0.00002 -0.00005 0.00000 -0.00005 2.09745 A59 2.09681 -0.00001 0.00001 -0.00000 0.00001 2.09682 A60 2.08885 -0.00001 0.00003 0.00000 0.00004 2.08889 A61 2.10953 -0.00001 0.00003 -0.00001 0.00002 2.10955 A62 2.09275 0.00001 -0.00013 -0.00003 -0.00016 2.09259 A63 2.08080 -0.00000 0.00010 0.00003 0.00014 2.08093 A64 1.87749 -0.00002 -0.00000 -0.00016 -0.00017 1.87733 D1 -3.07996 -0.00002 -0.00025 -0.00008 -0.00033 -3.08029 D2 -0.95793 -0.00002 -0.00019 0.00006 -0.00013 -0.95806 D3 1.06437 -0.00001 -0.00047 0.00000 -0.00047 1.06390 D4 1.05241 -0.00001 -0.00042 -0.00022 -0.00065 1.05176 D5 -3.10874 -0.00000 -0.00036 -0.00009 -0.00045 -3.10919 D6 -1.08645 0.00001 -0.00064 -0.00015 -0.00078 -1.08723 D7 -0.98571 -0.00000 -0.00036 -0.00015 -0.00050 -0.98621 D8 1.13633 0.00000 -0.00029 -0.00001 -0.00031 1.13602 D9 -3.12456 0.00001 -0.00057 -0.00007 -0.00064 -3.12520 D10 -0.14531 -0.00001 0.00129 0.00040 0.00169 -0.14362 D11 2.98833 0.00000 0.00094 0.00029 0.00124 2.98956 D12 2.01124 -0.00001 0.00132 0.00047 0.00179 2.01302 D13 -1.13832 0.00000 0.00097 0.00036 0.00133 -1.13698 D14 -2.24197 -0.00002 0.00129 0.00040 0.00168 -2.24028 D15 0.89167 -0.00001 0.00094 0.00029 0.00123 0.89289 D16 -1.99022 -0.00000 0.00112 0.00019 0.00131 -1.98891 D17 1.13784 -0.00000 0.00056 0.00009 0.00064 1.13849 D18 2.11354 -0.00000 0.00114 0.00011 0.00126 2.11480 D19 -1.04158 -0.00000 0.00059 0.00001 0.00059 -1.04099 D20 0.06688 -0.00000 0.00118 0.00019 0.00137 0.06825 D21 -3.08824 0.00000 0.00062 0.00008 0.00070 -3.08754 D22 -1.34556 0.00001 0.00037 0.00085 0.00122 -1.34434 D23 0.79539 0.00003 0.00023 0.00084 0.00107 0.79646 D24 2.85934 0.00001 0.00040 0.00090 0.00130 2.86064 D25 3.08182 -0.00000 -0.00093 -0.00154 -0.00246 3.07936 D26 -1.08368 -0.00000 -0.00070 -0.00115 -0.00185 -1.08553 D27 0.94739 -0.00001 -0.00071 -0.00116 -0.00187 0.94552 D28 0.96294 -0.00000 -0.00110 -0.00171 -0.00280 0.96013 D29 3.08063 -0.00000 -0.00087 -0.00132 -0.00219 3.07843 D30 -1.17149 -0.00000 -0.00088 -0.00133 -0.00221 -1.17370 D31 -1.05257 -0.00000 -0.00092 -0.00166 -0.00258 -1.05515 D32 1.06512 -0.00000 -0.00069 -0.00128 -0.00197 1.06315 D33 3.09619 -0.00000 -0.00070 -0.00128 -0.00199 3.09420 D34 -3.08627 -0.00002 -0.00218 -0.00333 -0.00550 -3.09177 D35 0.05082 -0.00002 -0.00189 -0.00294 -0.00483 0.04599 D36 1.04419 -0.00000 -0.00243 -0.00363 -0.00607 1.03812 D37 -2.10190 -0.00000 -0.00215 -0.00325 -0.00539 -2.10730 D38 -0.92872 0.00000 -0.00244 -0.00368 -0.00612 -0.93484 D39 2.20837 0.00000 -0.00215 -0.00329 -0.00544 2.20293 D40 -3.02363 0.00000 -0.00679 -0.00895 -0.01574 -3.03937 D41 -0.89536 -0.00001 -0.00765 -0.01006 -0.01771 -0.91307 D42 1.16137 -0.00001 -0.00776 -0.01020 -0.01796 1.14341 D43 0.12242 -0.00000 -0.00707 -0.00934 -0.01641 0.10602 D44 2.25069 -0.00002 -0.00793 -0.01045 -0.01838 2.23231 D45 -1.97576 -0.00002 -0.00805 -0.01058 -0.01863 -1.99439 D46 3.13306 0.00000 -0.00058 0.00038 -0.00020 3.13286 D47 -0.00658 0.00002 -0.00044 0.00014 -0.00029 -0.00687 D48 -0.00057 -0.00001 -0.00023 0.00048 0.00026 -0.00031 D49 -3.14021 0.00001 -0.00009 0.00025 0.00016 -3.14004 D50 -3.12975 -0.00000 0.00032 -0.00018 0.00015 -3.12960 D51 0.01297 -0.00001 0.00022 -0.00018 0.00004 0.01300 D52 0.00430 0.00000 -0.00001 -0.00028 -0.00028 0.00402 D53 -3.13617 0.00000 -0.00011 -0.00028 -0.00039 -3.13656 D54 -0.00251 0.00001 0.00034 -0.00038 -0.00005 -0.00256 D55 -3.14090 0.00000 0.00031 -0.00022 0.00009 -3.14081 D56 3.13717 -0.00001 0.00020 -0.00016 0.00004 3.13721 D57 -0.00122 -0.00001 0.00017 0.00001 0.00018 -0.00104 D58 0.00189 -0.00000 -0.00020 0.00007 -0.00014 0.00175 D59 -3.14036 -0.00001 -0.00004 0.00010 0.00006 -3.14030 D60 3.14025 0.00000 -0.00018 -0.00010 -0.00028 3.13997 D61 -0.00199 -0.00000 -0.00002 -0.00007 -0.00008 -0.00208 D62 0.00181 -0.00000 -0.00003 0.00014 0.00011 0.00193 D63 3.13766 0.00001 -0.00018 0.00005 -0.00013 3.13753 D64 -3.13912 0.00000 -0.00019 0.00010 -0.00008 -3.13921 D65 -0.00328 0.00001 -0.00033 0.00001 -0.00033 -0.00361 D66 -0.00497 0.00000 0.00014 -0.00003 0.00010 -0.00487 D67 3.13549 0.00000 0.00024 -0.00003 0.00021 3.13570 D68 -3.14084 -0.00001 0.00028 0.00006 0.00034 -3.14049 D69 -0.00037 -0.00001 0.00038 0.00007 0.00045 0.00008 D70 3.12464 0.00000 -0.00059 -0.00012 -0.00071 3.12393 D71 -0.01946 0.00001 -0.00075 -0.00022 -0.00097 -0.02044 D72 -0.00356 0.00000 -0.00004 -0.00001 -0.00005 -0.00361 D73 3.13552 0.00000 -0.00020 -0.00011 -0.00031 3.13520 D74 -3.12232 -0.00001 0.00053 0.00025 0.00079 -3.12153 D75 0.03533 -0.00000 0.00065 0.00018 0.00083 0.03616 D76 0.00617 -0.00001 -0.00001 0.00015 0.00014 0.00630 D77 -3.11937 -0.00000 0.00011 0.00007 0.00018 -3.11919 D78 -0.00136 0.00000 0.00002 -0.00012 -0.00010 -0.00146 D79 3.13967 -0.00000 -0.00005 -0.00004 -0.00009 3.13958 D80 -3.14042 0.00000 0.00018 -0.00002 0.00017 -3.14025 D81 0.00061 -0.00000 0.00012 0.00006 0.00017 0.00078 D82 0.00375 -0.00000 0.00004 0.00011 0.00016 0.00391 D83 3.14069 -0.00000 0.00007 0.00010 0.00016 3.14086 D84 -3.13728 -0.00000 0.00011 0.00004 0.00015 -3.13713 D85 -0.00034 0.00000 0.00014 0.00002 0.00016 -0.00018 D86 -0.00117 -0.00000 -0.00009 0.00002 -0.00007 -0.00124 D87 3.13315 0.00000 -0.00011 -0.00007 -0.00019 3.13297 D88 -3.13811 -0.00000 -0.00011 0.00003 -0.00008 -3.13819 D89 -0.00379 0.00000 -0.00014 -0.00006 -0.00019 -0.00399 D90 -0.00384 0.00001 0.00007 -0.00015 -0.00008 -0.00393 D91 3.12180 0.00000 -0.00005 -0.00008 -0.00012 3.12168 D92 -3.13820 0.00000 0.00009 -0.00006 0.00004 -3.13816 D93 -0.01255 -0.00000 -0.00002 0.00001 -0.00001 -0.01256 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.036826 0.001800 NO RMS Displacement 0.006045 0.001200 NO Predicted change in Energy=-6.105451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020883 0.008841 0.003836 2 6 0 0.007592 0.033965 1.548166 3 6 0 1.398569 0.015771 2.170331 4 6 0 1.387420 0.126936 3.684155 5 6 0 2.741347 0.182486 4.362735 6 1 0 2.616780 0.156701 5.443644 7 1 0 3.372040 -0.649580 4.038997 8 1 0 3.259271 1.103623 4.079083 9 8 0 0.358084 0.173444 4.322696 10 1 0 1.935507 -0.903776 1.911061 11 1 0 2.014627 0.826929 1.768928 12 1 0 -0.519895 0.932261 1.880159 13 1 0 -0.564544 -0.812466 1.931009 14 6 0 -1.388139 0.114604 -0.602905 15 6 0 -2.557794 0.054929 0.154206 16 6 0 -3.807340 0.167511 -0.454386 17 6 0 -3.905651 0.344309 -1.827372 18 6 0 -2.743870 0.406340 -2.593776 19 6 0 -1.501358 0.289814 -1.987525 20 1 0 -0.601991 0.333348 -2.589361 21 1 0 -2.807719 0.540346 -3.667335 22 1 0 -4.877004 0.432885 -2.299206 23 1 0 -4.702989 0.119029 0.153758 24 1 0 -2.513590 -0.078057 1.226736 25 6 0 0.712698 -1.261288 -0.504561 26 6 0 1.918429 -1.209572 -1.201984 27 6 0 2.536792 -2.380923 -1.634816 28 6 0 1.961091 -3.618181 -1.375875 29 6 0 0.755265 -3.678088 -0.682370 30 6 0 0.137610 -2.510248 -0.253868 31 1 0 -0.810091 -2.573644 0.268395 32 1 0 0.290747 -4.636136 -0.480381 33 1 0 2.442785 -4.528067 -1.713682 34 1 0 3.473241 -2.320874 -2.177434 35 1 0 2.370751 -0.249702 -1.407638 36 8 0 0.802881 1.126849 -0.467509 37 1 0 0.259412 1.918616 -0.382093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544592 0.000000 3 C 2.567444 1.523889 0.000000 4 C 3.927610 2.544605 1.517941 0.000000 5 C 5.141117 3.926484 2.576331 1.515479 0.000000 6 H 6.029266 4.690167 3.495493 2.146628 1.088368 7 H 5.286425 4.241577 2.798069 2.160465 1.093122 8 H 5.319149 4.257126 2.879056 2.147955 1.094164 9 O 4.335130 2.800056 2.395860 1.212200 2.383617 10 H 2.852396 2.174375 1.095943 2.122882 2.800009 11 H 2.785648 2.169266 1.094819 2.133418 2.769705 12 H 2.160031 1.093343 2.145847 2.746052 4.166659 13 H 2.175147 1.091033 2.144077 2.786783 4.222812 14 C 1.537747 2.565478 3.932728 5.107129 6.458704 15 C 2.583468 2.919721 4.440619 5.294378 6.768226 16 C 3.858812 4.310656 5.832122 6.641889 8.129587 17 C 4.345518 5.177262 6.650137 7.644657 9.084393 18 C 3.814374 4.986471 6.325272 7.520508 8.861759 19 C 2.522238 3.852727 5.076657 6.367065 7.637924 20 H 2.686623 4.192893 5.172790 6.584630 7.715718 21 H 4.664866 5.948433 7.214318 8.474343 9.767406 22 H 5.428915 6.230626 7.715800 8.668173 10.123411 23 H 4.727535 4.913368 6.426993 7.039662 8.552056 24 H 2.815420 2.544058 4.025440 4.615063 6.125091 25 C 1.533069 2.527557 3.042425 4.464052 5.467218 26 C 2.557188 3.572255 3.625497 5.093386 5.794922 27 C 3.837440 4.728627 4.638841 5.991817 6.525606 28 C 4.338582 5.069945 5.108583 6.321306 6.927158 29 C 3.821471 4.394729 4.711300 5.826180 6.655948 30 C 2.534924 3.120456 3.721227 4.901508 5.945022 31 H 2.725754 3.017622 3.898796 4.877458 6.080509 32 H 4.677938 5.099512 5.467522 6.421286 7.258122 33 H 5.422085 6.114078 6.068148 7.205518 7.694238 34 H 4.701519 5.606789 5.354180 6.685855 7.041044 35 H 2.753359 3.794966 3.717187 5.199534 5.798391 36 O 1.443479 2.426897 2.923618 4.310200 5.289682 37 H 1.962926 2.709469 3.381325 4.584418 5.629169 6 7 8 9 10 6 H 0.000000 7 H 1.787048 0.000000 8 H 1.780865 1.757283 0.000000 9 O 2.521609 3.137163 3.056381 0.000000 10 H 3.750718 2.579991 3.237641 3.076467 0.000000 11 H 3.783561 3.029169 2.638658 3.113344 1.738333 12 H 4.810265 4.723342 4.375697 2.704189 3.066103 13 H 4.837221 4.468427 4.786144 2.746529 2.501797 14 C 7.252717 6.692573 6.670652 5.226308 4.289959 15 C 7.400319 7.123964 7.095256 5.088486 4.918883 16 C 8.721020 8.508914 8.447818 6.338083 6.302641 17 C 9.769594 9.400366 9.316591 7.485450 7.046469 18 C 9.664316 9.083667 9.002830 7.583795 6.626200 19 C 8.497002 7.807140 7.754329 6.579510 5.332511 20 H 8.655683 7.790647 7.744082 6.980246 5.312548 21 H 10.610480 9.949517 9.855589 8.602180 7.463389 22 H 10.778905 10.459029 10.360089 8.445297 8.119318 23 H 9.031241 8.993994 8.931695 6.557245 6.942901 24 H 6.645158 6.547984 6.546616 4.230216 4.576525 25 C 6.404479 5.300019 5.752185 5.048427 2.730990 26 C 6.820466 5.467582 5.919324 5.905040 3.128075 27 C 7.520009 5.990604 6.731470 6.838385 3.888027 28 C 7.822116 6.334367 7.330571 7.029919 4.262933 29 C 7.463169 6.189562 7.197656 6.327933 3.976891 30 C 6.761696 5.687908 6.448200 5.309966 3.240386 31 H 6.780960 5.950603 6.678573 5.034727 3.609033 32 H 7.967169 6.768439 7.908583 6.797510 4.728080 33 H 8.555971 6.999963 8.120265 7.930198 5.150881 34 H 8.059326 6.437971 7.135613 7.627419 4.592231 35 H 6.867733 5.552325 5.720583 6.088235 3.410428 36 O 6.258845 5.483145 5.167775 4.904375 3.326241 37 H 6.526923 5.985826 5.437413 5.019003 4.004216 11 12 13 14 15 11 H 0.000000 12 H 2.539147 0.000000 13 H 3.060393 1.746039 0.000000 14 C 4.208541 2.754636 2.821080 0.000000 15 C 4.910228 2.810988 2.807570 1.394586 0.000000 16 C 6.266838 4.103929 4.143210 2.424332 1.394426 17 C 6.943773 5.055177 5.160093 2.808905 2.413941 18 C 6.469418 5.023819 5.168040 2.426249 2.776602 19 C 5.173160 4.041657 4.177027 1.400246 2.399633 20 H 5.107346 4.510215 4.663479 2.147530 3.380805 21 H 7.272558 6.013520 6.180889 3.403996 3.860345 22 H 8.012463 6.058124 6.167896 3.892418 3.397178 23 H 6.945233 4.597834 4.599242 3.400116 2.146153 24 H 4.649486 2.328632 2.198668 2.156698 1.081647 25 C 3.350287 3.466674 2.786537 2.513219 3.586435 26 C 3.603180 4.475765 4.017274 3.611887 4.845078 27 C 4.706213 5.716255 4.979303 4.764198 5.923578 28 C 5.445333 6.120749 5.018601 5.074299 6.021064 29 C 5.281102 5.426593 4.096760 4.357179 5.060794 30 C 4.330316 4.103322 2.854675 3.056074 3.743242 31 H 4.668461 3.869543 2.434405 2.884438 3.158623 32 H 6.154367 6.102159 4.600737 5.040159 5.524761 33 H 6.402177 7.176932 6.011114 6.120801 7.035528 34 H 5.254521 6.556835 5.954688 5.660716 6.888713 35 H 3.372911 4.534587 4.480985 3.861291 5.179065 36 O 2.561236 2.701693 3.373972 2.417342 3.581854 37 H 2.983194 2.588049 3.672622 2.453088 3.420174 16 17 18 19 20 16 C 0.000000 17 C 1.387809 0.000000 18 C 2.401041 1.393183 0.000000 19 C 2.771827 2.410237 1.387427 0.000000 20 H 3.854852 3.390416 2.143127 1.083034 0.000000 21 H 3.385452 2.151592 1.083772 2.142686 2.463760 22 H 2.148945 1.083513 2.153541 3.393022 4.286005 23 H 1.083687 2.147412 3.386686 3.855477 4.938504 24 H 2.135477 3.382869 3.857977 3.389899 4.287897 25 C 4.740751 5.065266 4.369630 3.083366 2.935585 26 C 5.936302 6.060161 5.126917 3.815780 3.264648 27 C 6.938006 6.997788 6.047629 4.854265 4.257977 28 C 6.960991 7.093930 6.310048 5.256909 4.863796 29 C 5.971429 6.262176 5.707886 4.747633 4.644391 30 C 4.772131 5.193493 4.720655 3.678604 3.753341 31 H 4.125511 4.742276 4.561998 3.710312 4.081749 32 H 6.314271 6.650487 6.253151 5.454183 5.471795 33 H 7.918228 8.003475 7.212789 6.232434 5.802657 34 H 7.884656 7.853266 6.801727 5.621244 4.880787 35 H 6.265107 6.318405 5.291187 3.952287 3.251708 36 O 4.708996 4.963051 4.197569 2.884545 2.665626 37 H 4.428326 4.681349 4.024702 2.886299 2.850811 21 22 23 24 25 21 H 0.000000 22 H 2.482995 0.000000 23 H 4.286060 2.479077 0.000000 24 H 4.941747 4.275401 2.446138 0.000000 25 C 5.063828 6.110298 5.627462 3.847903 0.000000 26 C 5.610404 7.076685 6.888134 5.178976 1.393865 27 C 6.420960 7.957594 7.865315 6.244840 2.420409 28 C 6.729464 8.001451 7.792078 6.271270 2.805819 29 C 6.276946 7.157982 6.701473 5.224014 2.423706 30 C 5.443606 6.163749 5.523645 3.890579 1.397667 31 H 5.401612 5.671999 4.734795 3.169902 2.153747 32 H 6.822985 7.463829 6.924675 5.617352 3.401210 33 H 7.554691 8.861896 8.726106 7.281092 3.889347 34 H 7.060937 8.793441 8.845242 7.242979 3.397326 35 H 5.704994 7.334219 7.253394 5.552133 2.141960 36 O 4.859969 6.008145 5.631721 3.914237 2.390127 37 H 4.701036 5.680272 5.305759 3.776847 3.214382 26 27 28 29 30 26 C 0.000000 27 C 1.393478 0.000000 28 C 2.415255 1.388989 0.000000 29 C 2.777863 2.400756 1.392320 0.000000 30 C 2.400416 2.771248 2.410705 1.388871 0.000000 31 H 3.386374 3.854994 3.387349 2.138713 1.083935 32 H 3.861529 3.385768 2.151323 1.083713 2.143400 33 H 3.398411 2.150648 1.083529 2.152625 3.393595 34 H 2.145679 1.083963 2.147580 3.385948 3.855178 35 H 1.080851 2.149716 3.393447 3.858710 3.380557 36 O 2.691238 4.083322 4.968087 4.809975 3.703606 37 H 3.634572 5.024122 5.877026 5.626645 4.432393 31 32 33 34 35 31 H 0.000000 32 H 2.454870 0.000000 33 H 4.281309 2.482736 0.000000 34 H 4.938917 4.285872 2.479639 0.000000 35 H 4.281069 4.942371 4.289902 2.469377 0.000000 36 O 4.103277 5.785711 6.018331 4.684171 2.288439 37 H 4.663407 6.555564 6.935414 5.614732 3.195481 36 37 36 O 0.000000 37 H 0.964131 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174103 -0.225613 0.553347 2 6 0 0.947916 -1.092057 -0.059932 3 6 0 2.349513 -0.646736 0.339379 4 6 0 3.447548 -1.549231 -0.193506 5 6 0 4.862691 -1.201520 0.222603 6 1 0 5.571264 -1.844904 -0.295591 7 1 0 5.083609 -0.152691 0.007969 8 1 0 4.973666 -1.335602 1.302836 9 8 0 3.214666 -2.499577 -0.909075 10 1 0 2.557125 0.369544 -0.014405 11 1 0 2.444780 -0.593038 1.428722 12 1 0 0.800787 -2.129480 0.252328 13 1 0 0.870143 -1.089094 -1.148186 14 6 0 -1.579787 -0.744252 0.207326 15 6 0 -1.817284 -1.770873 -0.706191 16 6 0 -3.116233 -2.204071 -0.969810 17 6 0 -4.195699 -1.619761 -0.322239 18 6 0 -3.970447 -0.593920 0.593114 19 6 0 -2.677851 -0.160885 0.851244 20 1 0 -2.509576 0.640721 1.559816 21 1 0 -4.805499 -0.127143 1.102395 22 1 0 -5.204568 -1.957867 -0.526856 23 1 0 -3.277181 -3.003954 -1.683015 24 1 0 -0.996367 -2.248654 -1.223667 25 6 0 -0.031341 1.232474 0.101789 26 6 0 0.274697 2.251552 1.002167 27 6 0 0.419414 3.565642 0.561706 28 6 0 0.262386 3.879117 -0.782306 29 6 0 -0.046296 2.867256 -1.687517 30 6 0 -0.193580 1.558124 -1.247693 31 1 0 -0.452303 0.785529 -1.962589 32 1 0 -0.179528 3.098759 -2.737797 33 1 0 0.374559 4.901504 -1.123152 34 1 0 0.655693 4.345190 1.276866 35 1 0 0.396893 2.014127 2.049514 36 8 0 -0.028352 -0.233652 1.989426 37 1 0 -0.363259 -1.078580 2.311114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4347552 0.2903918 0.2065894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9283129541 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.85D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 -0.000014 0.000288 Ang= 0.04 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) = -809.336662651 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0042 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 0.000124160 0.000218365 -0.000064486 2 6 -0.000132508 -0.000005997 0.000106581 3 6 0.000062245 0.000013320 0.000015552 4 6 -0.000013199 0.000018489 -0.000038923 5 6 0.000009946 0.000004874 -0.000008813 6 1 0.000001625 -0.000000714 0.000000391 7 1 -0.000004776 -0.000008216 0.000007888 8 1 0.000005898 -0.000006865 -0.000004710 9 8 0.000002071 -0.000006087 0.000007112 10 1 -0.000011827 -0.000002862 -0.000012320 11 1 0.000009878 0.000006909 0.000013163 12 1 0.000019860 -0.000019163 -0.000008891 13 1 0.000019802 0.000011767 0.000011797 14 6 0.000098817 0.000050012 -0.000133287 15 6 -0.000061745 -0.000101865 -0.000005380 16 6 0.000011489 0.000037708 0.000037033 17 6 0.000002141 0.000025288 -0.000010433 18 6 -0.000013944 -0.000046650 0.000006883 19 6 -0.000033466 -0.000008043 0.000026255 20 1 -0.000016011 -0.000008701 -0.000008221 21 1 0.000006863 0.000030449 0.000006132 22 1 -0.000003146 -0.000017615 0.000002636 23 1 -0.000009237 -0.000013846 -0.000003135 24 1 -0.000009050 0.000027098 -0.000012733 25 6 -0.000055586 -0.000114702 0.000058039 26 6 0.000009346 0.000036926 -0.000050064 27 6 0.000029272 -0.000002780 -0.000005560 28 6 -0.000002647 -0.000009207 0.000004597 29 6 0.000019614 0.000011667 -0.000042864 30 6 0.000005222 0.000054527 0.000015311 31 1 0.000008779 -0.000018614 0.000003510 32 1 0.000001268 -0.000003858 0.000005528 33 1 -0.000012204 -0.000006798 -0.000001874 34 1 -0.000004580 -0.000002467 0.000001573 35 1 0.000002185 -0.000015515 0.000021996 36 8 -0.000072711 -0.000131854 0.000027936 37 1 0.000006155 0.000005021 0.000031782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218365 RMS 0.000044172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153392 RMS 0.000024360 Search for a local minimum. Step number 14 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 DE= -7.68D-07 DEPred=-6.11D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.59D-02 DXMaxT set to 2.91D-01 ITU= 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00021 0.00215 0.00254 0.00347 0.00455 Eigenvalues --- 0.00568 0.00671 0.01468 0.01619 0.02009 Eigenvalues --- 0.02150 0.02164 0.02169 0.02179 0.02188 Eigenvalues --- 0.02198 0.02204 0.02211 0.02213 0.02219 Eigenvalues --- 0.02224 0.02226 0.02254 0.02307 0.02517 Eigenvalues --- 0.02875 0.03693 0.04087 0.04911 0.05264 Eigenvalues --- 0.05410 0.06903 0.07337 0.07781 0.08521 Eigenvalues --- 0.09662 0.10068 0.12454 0.13322 0.15850 Eigenvalues --- 0.15978 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16015 0.16030 Eigenvalues --- 0.16114 0.16187 0.16696 0.18081 0.18610 Eigenvalues --- 0.21930 0.22001 0.22007 0.22033 0.22124 Eigenvalues --- 0.23442 0.23717 0.24808 0.25021 0.25072 Eigenvalues --- 0.26138 0.26723 0.29569 0.30317 0.30501 Eigenvalues --- 0.30877 0.32039 0.33812 0.34153 0.34310 Eigenvalues --- 0.34411 0.34468 0.34921 0.34984 0.34998 Eigenvalues --- 0.35483 0.35519 0.35530 0.35551 0.35553 Eigenvalues --- 0.35572 0.35582 0.35585 0.36027 0.36532 Eigenvalues --- 0.41946 0.42487 0.42770 0.43096 0.45051 Eigenvalues --- 0.46344 0.46671 0.46867 0.47044 0.47232 Eigenvalues --- 0.47433 0.47626 0.54969 0.63464 0.99005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.36355852D-06. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.114D-05 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.75597 -2.00000 1.24403 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00930966 RMS(Int)= 0.00014539 Iteration 2 RMS(Cart)= 0.00015276 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91886 0.00009 0.00001 -0.00008 -0.00007 2.91879 R2 2.90592 0.00006 0.00001 -0.00004 -0.00004 2.90588 R3 2.89708 0.00006 0.00001 -0.00012 -0.00011 2.89697 R4 2.72778 -0.00015 -0.00001 0.00029 0.00028 2.72806 R5 2.87973 0.00005 0.00001 -0.00007 -0.00006 2.87967 R6 2.06612 -0.00003 -0.00000 -0.00006 -0.00006 2.06606 R7 2.06175 -0.00002 -0.00000 0.00014 0.00013 2.06189 R8 2.86849 -0.00004 0.00003 0.00014 0.00017 2.86866 R9 2.07103 -0.00000 -0.00001 -0.00006 -0.00007 2.07096 R10 2.06891 0.00001 -0.00000 0.00003 0.00003 2.06894 R11 2.86384 0.00001 -0.00000 -0.00006 -0.00006 2.86378 R12 2.29073 0.00000 0.00000 0.00000 0.00001 2.29073 R13 2.05672 0.00000 -0.00001 -0.00003 -0.00004 2.05668 R14 2.06570 0.00000 0.00005 0.00021 0.00026 2.06596 R15 2.06767 -0.00000 -0.00004 -0.00018 -0.00022 2.06745 R16 2.63539 0.00007 -0.00003 -0.00016 -0.00018 2.63520 R17 2.64608 -0.00001 0.00003 0.00015 0.00019 2.64627 R18 2.63508 -0.00002 0.00003 0.00011 0.00014 2.63522 R19 2.04402 -0.00002 -0.00000 0.00002 0.00002 2.04403 R20 2.62258 -0.00001 -0.00002 -0.00010 -0.00013 2.62245 R21 2.04787 0.00001 -0.00000 0.00000 0.00000 2.04787 R22 2.63273 -0.00001 0.00002 0.00010 0.00013 2.63286 R23 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R24 2.62186 0.00001 -0.00002 -0.00010 -0.00012 2.62174 R25 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R26 2.04664 -0.00001 -0.00000 -0.00002 -0.00002 2.04661 R27 2.63402 0.00005 -0.00001 -0.00005 -0.00006 2.63396 R28 2.64121 -0.00004 0.00001 0.00004 0.00005 2.64126 R29 2.63329 0.00002 0.00001 0.00003 0.00004 2.63333 R30 2.04251 -0.00002 0.00000 0.00001 0.00001 2.04252 R31 2.62481 0.00000 -0.00001 -0.00004 -0.00004 2.62477 R32 2.04839 -0.00001 -0.00000 0.00001 0.00000 2.04840 R33 2.63110 -0.00002 0.00000 0.00005 0.00006 2.63116 R34 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R35 2.62459 0.00002 -0.00000 -0.00004 -0.00005 2.62454 R36 2.04792 0.00000 0.00000 -0.00001 -0.00001 2.04791 R37 2.04834 -0.00000 -0.00000 0.00001 0.00001 2.04835 R38 1.82194 0.00000 0.00001 -0.00000 0.00001 1.82196 A1 1.96654 0.00004 0.00003 -0.00013 -0.00010 1.96644 A2 1.92722 0.00001 0.00004 -0.00000 0.00003 1.92725 A3 1.89499 -0.00003 -0.00005 0.00023 0.00019 1.89517 A4 1.91731 -0.00005 0.00000 0.00001 0.00002 1.91733 A5 1.89050 0.00002 0.00002 0.00001 0.00003 1.89053 A6 1.86390 0.00001 -0.00005 -0.00012 -0.00018 1.86373 A7 1.98248 -0.00011 -0.00004 0.00022 0.00019 1.98267 A8 1.89770 0.00003 0.00007 0.00010 0.00017 1.89787 A9 1.92062 0.00005 -0.00007 -0.00021 -0.00028 1.92034 A10 1.90309 0.00003 0.00006 -0.00010 -0.00004 1.90305 A11 1.90301 0.00002 -0.00002 0.00011 0.00008 1.90309 A12 1.85236 -0.00001 -0.00000 -0.00014 -0.00014 1.85222 A13 1.98186 0.00002 0.00002 -0.00001 0.00001 1.98188 A14 1.93974 -0.00003 0.00004 0.00021 0.00025 1.93999 A15 1.93381 0.00002 -0.00009 -0.00032 -0.00040 1.93341 A16 1.87651 0.00001 0.00011 0.00051 0.00062 1.87713 A17 1.89180 -0.00002 -0.00009 -0.00039 -0.00047 1.89132 A18 1.83302 0.00001 0.00000 0.00001 0.00001 1.83303 A19 2.02937 -0.00002 -0.00001 -0.00001 -0.00002 2.02936 A20 2.13457 0.00002 -0.00001 -0.00008 -0.00009 2.13448 A21 2.11923 0.00000 0.00002 0.00008 0.00011 2.11934 A22 1.91939 0.00000 -0.00001 -0.00005 -0.00005 1.91934 A23 1.93366 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2.08889 -0.00001 0.00000 0.00001 0.00002 2.08891 A61 2.10955 -0.00001 -0.00000 0.00001 0.00001 2.10956 A62 2.09259 0.00002 -0.00000 -0.00010 -0.00010 2.09249 A63 2.08093 -0.00001 0.00000 0.00009 0.00009 2.08103 A64 1.87733 -0.00001 -0.00001 -0.00013 -0.00013 1.87719 D1 -3.08029 -0.00003 -0.00018 -0.00031 -0.00049 -3.08078 D2 -0.95806 -0.00003 -0.00007 -0.00022 -0.00029 -0.95835 D3 1.06390 -0.00001 -0.00007 -0.00045 -0.00052 1.06338 D4 1.05176 0.00001 -0.00023 -0.00023 -0.00047 1.05129 D5 -3.10919 -0.00000 -0.00013 -0.00014 -0.00027 -3.10947 D6 -1.08723 0.00002 -0.00013 -0.00037 -0.00050 -1.08773 D7 -0.98621 0.00000 -0.00017 -0.00022 -0.00039 -0.98660 D8 1.13602 -0.00001 -0.00006 -0.00013 -0.00019 1.13583 D9 -3.12520 0.00002 -0.00006 -0.00036 -0.00041 -3.12562 D10 -0.14362 -0.00002 -0.00059 -0.00016 -0.00075 -0.14437 D11 2.98956 -0.00000 -0.00044 0.00008 -0.00037 2.98919 D12 2.01302 -0.00001 -0.00052 -0.00025 -0.00077 2.01226 D13 -1.13698 0.00000 -0.00037 -0.00001 -0.00038 -1.13736 D14 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1.06315 -0.00000 -0.00069 -0.00219 -0.00288 1.06027 D33 3.09420 -0.00000 -0.00072 -0.00225 -0.00296 3.09123 D34 -3.09177 -0.00002 -0.00191 -0.00786 -0.00977 -3.10155 D35 0.04599 -0.00002 -0.00168 -0.00701 -0.00868 0.03731 D36 1.03812 -0.00001 -0.00205 -0.00849 -0.01055 1.02757 D37 -2.10730 0.00000 -0.00182 -0.00764 -0.00946 -2.11675 D38 -0.93484 -0.00000 -0.00207 -0.00856 -0.01063 -0.94547 D39 2.20293 0.00000 -0.00183 -0.00771 -0.00954 2.19339 D40 -3.03937 0.00000 -0.00453 -0.01905 -0.02358 -3.06294 D41 -0.91307 -0.00001 -0.00509 -0.02144 -0.02653 -0.93960 D42 1.14341 -0.00001 -0.00515 -0.02168 -0.02683 1.11658 D43 0.10602 -0.00000 -0.00476 -0.01990 -0.02466 0.08136 D44 2.23231 -0.00001 -0.00532 -0.02228 -0.02761 2.20470 D45 -1.99439 -0.00001 -0.00538 -0.02253 -0.02791 -2.02231 D46 3.13286 -0.00000 0.00017 -0.00001 0.00017 3.13303 D47 -0.00687 0.00002 0.00027 0.00040 0.00068 -0.00620 D48 -0.00031 -0.00002 0.00002 -0.00024 -0.00022 -0.00053 D49 -3.14004 0.00000 0.00012 0.00017 0.00029 -3.13975 D50 -3.12960 -0.00000 -0.00017 -0.00017 -0.00034 -3.12994 D51 0.01300 -0.00000 -0.00013 -0.00037 -0.00049 0.01251 D52 0.00402 0.00001 -0.00003 0.00005 0.00003 0.00404 D53 -3.13656 0.00001 0.00001 -0.00014 -0.00013 -3.13669 D54 -0.00256 0.00001 -0.00001 0.00034 0.00033 -0.00224 D55 -3.14081 0.00000 0.00003 0.00028 0.00031 -3.14050 D56 3.13721 -0.00001 -0.00011 -0.00007 -0.00017 3.13703 D57 -0.00104 -0.00002 -0.00006 -0.00013 -0.00019 -0.00123 D58 0.00175 -0.00000 0.00000 -0.00023 -0.00023 0.00152 D59 -3.14030 -0.00001 0.00001 -0.00014 -0.00013 -3.14043 D60 3.13997 0.00001 -0.00004 -0.00017 -0.00021 3.13976 D61 -0.00208 0.00000 -0.00003 -0.00008 -0.00011 -0.00219 D62 0.00193 -0.00000 -0.00000 0.00004 0.00004 0.00196 D63 3.13753 0.00001 0.00002 -0.00001 0.00000 3.13753 D64 -3.13921 0.00000 -0.00002 -0.00005 -0.00007 -3.13927 D65 -0.00361 0.00002 0.00000 -0.00010 -0.00010 -0.00371 D66 -0.00487 -0.00000 0.00002 0.00005 0.00006 -0.00481 D67 3.13570 0.00000 -0.00002 0.00024 0.00022 3.13592 D68 -3.14049 -0.00001 -0.00000 0.00010 0.00010 -3.14039 D69 0.00008 -0.00001 -0.00004 0.00030 0.00025 0.00033 D70 3.12393 0.00001 0.00001 -0.00040 -0.00039 3.12354 D71 -0.02044 0.00002 -0.00001 -0.00046 -0.00047 -0.02090 D72 -0.00361 0.00000 0.00003 -0.00010 -0.00007 -0.00368 D73 3.13520 0.00001 0.00000 -0.00015 -0.00014 3.13506 D74 -3.12153 -0.00002 -0.00002 0.00033 0.00032 -3.12121 D75 0.03616 -0.00001 0.00002 0.00047 0.00049 0.03665 D76 0.00630 -0.00001 -0.00003 0.00003 0.00000 0.00631 D77 -3.11919 -0.00000 0.00000 0.00018 0.00018 -3.11902 D78 -0.00146 0.00001 -0.00001 0.00007 0.00006 -0.00140 D79 3.13958 0.00000 -0.00001 -0.00001 -0.00002 3.13956 D80 -3.14025 -0.00000 0.00002 0.00012 0.00014 -3.14012 D81 0.00078 -0.00001 0.00001 0.00005 0.00006 0.00084 D82 0.00391 -0.00001 -0.00001 0.00002 0.00001 0.00392 D83 3.14086 -0.00001 -0.00001 0.00004 0.00003 3.14089 D84 -3.13713 -0.00000 -0.00001 0.00010 0.00009 -3.13703 D85 -0.00018 -0.00000 -0.00000 0.00011 0.00011 -0.00007 D86 -0.00124 -0.00000 0.00001 -0.00009 -0.00008 -0.00132 D87 3.13297 0.00001 -0.00001 -0.00010 -0.00011 3.13286 D88 -3.13819 -0.00000 0.00000 -0.00010 -0.00010 -3.13829 D89 -0.00399 0.00000 -0.00001 -0.00012 -0.00013 -0.00411 D90 -0.00393 0.00001 0.00001 0.00006 0.00007 -0.00385 D91 3.12168 0.00000 -0.00002 -0.00008 -0.00010 3.12158 D92 -3.13816 0.00000 0.00003 0.00008 0.00010 -3.13806 D93 -0.01256 -0.00000 -0.00000 -0.00007 -0.00007 -0.01263 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.055876 0.001800 NO RMS Displacement 0.009313 0.001200 NO Predicted change in Energy=-6.195431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020352 0.009831 0.003599 2 6 0 0.007334 0.035007 1.547893 3 6 0 1.398281 0.017181 2.170054 4 6 0 1.387353 0.133549 3.683577 5 6 0 2.741343 0.176458 4.362879 6 1 0 2.614929 0.179773 5.443855 7 1 0 3.351523 -0.679149 4.061499 8 1 0 3.282528 1.076588 4.056581 9 8 0 0.358098 0.192413 4.321234 10 1 0 1.934616 -0.903360 1.913233 11 1 0 2.014728 0.826886 1.766276 12 1 0 -0.520442 0.933010 1.880120 13 1 0 -0.564645 -0.811677 1.930609 14 6 0 -1.388904 0.114544 -0.602732 15 6 0 -2.558319 0.053190 0.154434 16 6 0 -3.808101 0.164716 -0.454033 17 6 0 -3.906727 0.341716 -1.826903 18 6 0 -2.745060 0.405318 -2.593472 19 6 0 -1.502419 0.290083 -1.987386 20 1 0 -0.603022 0.335002 -2.589054 21 1 0 -2.809298 0.539510 -3.666984 22 1 0 -4.878211 0.429350 -2.298647 23 1 0 -4.703612 0.115217 0.154234 24 1 0 -2.513893 -0.079829 1.226959 25 6 0 0.712939 -1.259762 -0.504907 26 6 0 1.919076 -1.207295 -1.201509 27 6 0 2.538376 -2.378278 -1.634065 28 6 0 1.963168 -3.615864 -1.375714 29 6 0 0.756844 -3.676519 -0.683079 30 6 0 0.138321 -2.509085 -0.254800 31 1 0 -0.809782 -2.572941 0.266693 32 1 0 0.292650 -4.634838 -0.481650 33 1 0 2.445637 -4.525424 -1.713294 34 1 0 3.475145 -2.317637 -2.176068 35 1 0 2.371026 -0.247178 -1.406855 36 8 0 0.801594 1.128351 -0.468240 37 1 0 0.258420 1.920076 -0.380520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544555 0.000000 3 C 2.567542 1.523856 0.000000 4 C 3.927625 2.544662 1.518029 0.000000 5 C 5.141486 3.926698 2.576367 1.515448 0.000000 6 H 6.029685 4.690312 3.496346 2.146546 1.088347 7 H 5.295087 4.244035 2.806705 2.158997 1.093258 8 H 5.310972 4.255032 2.869096 2.149452 1.094045 9 O 4.334673 2.799863 2.395884 1.212203 2.383661 10 H 2.853949 2.174493 1.095905 2.123392 2.795994 11 H 2.784268 2.168962 1.094836 2.133157 2.773693 12 H 2.160104 1.093311 2.145764 2.744316 4.168417 13 H 2.174964 1.091103 2.144159 2.788663 4.221600 14 C 1.537727 2.565345 3.932712 5.106898 6.459107 15 C 2.583443 2.919698 4.440575 5.294302 6.768502 16 C 3.858817 4.310693 5.832154 6.641801 8.130067 17 C 4.345439 5.177180 6.650121 7.644344 9.085018 18 C 3.814275 4.986352 6.325275 7.520108 8.862495 19 C 2.522180 3.852612 5.076696 6.366718 7.638605 20 H 2.686295 4.192477 5.172556 6.583925 7.716171 21 H 4.664832 5.948351 7.214400 8.473926 9.768322 22 H 5.428835 6.230564 7.715797 8.667859 10.124104 23 H 4.727540 4.913423 6.426993 7.039633 8.552414 24 H 2.815502 2.544165 4.025413 4.615216 6.125127 25 C 1.533011 2.527508 3.042318 4.465372 5.465574 26 C 2.557113 3.571734 3.624638 5.093589 5.792522 27 C 3.837375 4.728105 4.637819 5.992615 6.521595 28 C 4.338513 5.069677 5.107894 6.323454 6.922334 29 C 3.821403 4.394819 4.711182 5.829395 6.651719 30 C 2.534882 3.120780 3.721484 4.904529 5.942291 31 H 2.725629 3.018368 3.899623 4.881350 6.078521 32 H 4.677880 5.099795 5.467654 6.425340 7.253560 33 H 5.422016 6.113771 6.067340 7.207788 7.688629 34 H 4.701452 5.606117 5.352898 6.686002 7.036818 35 H 2.753380 3.794365 3.716234 5.198563 5.797106 36 O 1.443627 2.427147 2.924266 4.309330 5.292300 37 H 1.962972 2.708377 3.380195 4.580726 5.630715 6 7 8 9 10 6 H 0.000000 7 H 1.786400 0.000000 8 H 1.781710 1.757099 0.000000 9 O 2.520659 3.128526 3.066609 0.000000 10 H 3.755169 2.583204 3.214188 3.079707 0.000000 11 H 3.782007 3.053393 2.629670 3.110432 1.738323 12 H 4.806050 4.727534 4.384082 2.698028 3.066049 13 H 4.841029 4.460339 4.783936 2.752225 2.501002 14 C 7.252320 6.697511 6.667609 5.225278 4.290920 15 C 7.399763 7.122339 7.098562 5.087936 4.918824 16 C 8.720128 8.506607 8.453057 6.337284 6.302661 17 C 9.768426 9.402002 9.318842 7.484024 7.046994 18 C 9.663280 9.090271 9.000312 7.582089 6.627397 19 C 8.496356 7.815956 7.748796 6.577975 5.334073 20 H 8.654879 7.803639 7.733816 6.978264 5.314483 21 H 10.609384 9.958428 9.851510 8.600262 7.464945 22 H 10.777559 10.459864 10.363662 8.443808 8.119769 23 H 9.030243 8.987933 8.940412 6.556733 6.942452 24 H 6.644879 6.541935 6.553057 4.230483 4.575851 25 C 6.409181 5.305780 5.733105 5.052363 2.732566 26 C 6.824150 5.479972 5.892591 5.907328 3.129574 27 C 7.526382 5.998974 6.698754 6.843073 3.888859 28 C 7.831868 6.333648 7.298605 7.038071 4.263292 29 C 7.474141 6.182848 7.171854 6.338043 3.977235 30 C 6.770392 5.683641 6.428927 5.318504 3.241203 31 H 6.790367 5.941671 6.665532 5.044842 3.609753 32 H 7.980292 6.756063 7.883863 6.809870 4.728155 33 H 8.566932 6.997335 8.085443 7.939228 5.150941 34 H 8.064754 6.450362 7.099562 7.630942 4.593016 35 H 6.868333 5.572330 5.694938 6.087374 3.412332 36 O 6.256265 5.503429 5.160593 4.900177 3.329114 37 H 6.519596 6.004564 5.435491 5.010114 4.005337 11 12 13 14 15 11 H 0.000000 12 H 2.539943 0.000000 13 H 3.060239 1.745977 0.000000 14 C 4.207653 2.754754 2.820480 0.000000 15 C 4.910133 2.811587 2.806694 1.394488 0.000000 16 C 6.266864 4.104540 4.142447 2.424282 1.394498 17 C 6.943339 5.055549 5.159334 2.808850 2.413949 18 C 6.468439 5.023984 5.167456 2.426263 2.776662 19 C 5.171891 4.041688 4.176599 1.400345 2.399675 20 H 5.105239 4.509762 4.663014 2.147484 3.380729 21 H 7.271460 6.013657 6.180390 3.404079 3.860406 22 H 8.012131 6.058541 6.167139 3.892363 3.397205 23 H 6.945592 4.598519 4.598444 3.400042 2.146189 24 H 4.649883 2.329444 2.197793 2.156653 1.081655 25 C 3.347691 3.466675 2.786529 2.513171 3.586044 26 C 3.599276 4.475331 4.016907 3.612273 4.845046 27 C 4.702085 5.715810 4.978943 4.764592 5.923434 28 C 5.441763 6.120541 5.018473 5.074429 6.020562 29 C 5.278473 5.426712 4.096952 4.356931 5.059889 30 C 4.328321 4.103641 2.855060 3.055634 3.742272 31 H 4.667487 3.870214 2.435315 2.883376 3.156985 32 H 6.152167 6.102459 4.601142 5.039733 5.523607 33 H 6.398462 7.176681 6.010968 6.120976 7.035033 34 H 5.250041 6.556225 5.954210 5.661260 6.888742 35 H 3.368876 4.534053 4.480568 3.861934 5.179411 36 O 2.560398 2.701987 3.374137 2.417473 3.582278 37 H 2.981345 2.586778 3.671680 2.454181 3.421324 16 17 18 19 20 16 C 0.000000 17 C 1.387742 0.000000 18 C 2.401071 1.393249 0.000000 19 C 2.771833 2.410212 1.387363 0.000000 20 H 3.854846 3.390485 2.143196 1.083022 0.000000 21 H 3.385428 2.151597 1.083772 2.142708 2.464023 22 H 2.148899 1.083514 2.153563 3.392971 4.286079 23 H 1.083688 2.147378 3.386735 3.855483 4.938499 24 H 2.135535 3.382863 3.858043 3.389975 4.287828 25 C 4.740414 5.064951 4.369480 3.083435 2.935762 26 C 5.936470 6.060572 5.127596 3.816591 3.265722 27 C 6.938088 6.998208 6.048435 4.855204 4.259375 28 C 6.960591 7.093778 6.310329 5.257457 4.864861 29 C 5.970450 6.261266 5.707392 4.747569 4.644812 30 C 4.771074 5.192397 4.719854 3.678209 3.753287 31 H 4.123606 4.740194 4.560249 3.709113 4.080952 32 H 6.312894 6.649102 6.252251 5.453839 5.471991 33 H 7.917852 8.003405 7.213200 6.233087 5.803879 34 H 7.884996 7.854051 6.802916 5.622451 4.882469 35 H 6.265711 6.319290 5.292273 3.953384 3.252921 36 O 4.709361 4.963169 4.197397 2.884263 2.664620 37 H 4.429818 4.683129 4.026480 2.887811 2.851695 21 22 23 24 25 21 H 0.000000 22 H 2.482917 0.000000 23 H 4.286042 2.479071 0.000000 24 H 4.941814 4.275413 2.446150 0.000000 25 C 5.063819 6.109956 5.627083 3.847603 0.000000 26 C 5.611365 7.077106 6.888183 5.178788 1.393833 27 C 6.422139 7.958028 7.865235 6.244498 2.420391 28 C 6.730043 8.001252 7.791512 6.270688 2.805813 29 C 6.276620 7.156959 6.700369 5.223232 2.423713 30 C 5.442921 6.162573 5.522552 3.889876 1.397694 31 H 5.399929 5.669818 4.732944 3.168867 2.153714 32 H 6.822192 7.462257 6.923150 5.616417 3.401223 33 H 7.555448 8.861781 8.725535 7.280477 3.889342 34 H 7.062602 8.794289 8.845403 7.242718 3.397302 35 H 5.706385 7.335150 7.253884 5.552245 2.141983 36 O 4.859757 6.008259 5.632158 3.914825 2.390040 37 H 4.702946 5.682117 5.307093 3.777477 3.214566 26 27 28 29 30 26 C 0.000000 27 C 1.393499 0.000000 28 C 2.415263 1.388966 0.000000 29 C 2.777880 2.400762 1.392350 0.000000 30 C 2.400418 2.771236 2.410700 1.388847 0.000000 31 H 3.386335 3.854988 3.387394 2.138754 1.083942 32 H 3.861543 3.385766 2.151346 1.083709 2.143386 33 H 3.398408 2.150608 1.083530 2.152673 3.393602 34 H 2.145689 1.083966 2.147565 3.385961 3.855169 35 H 1.080856 2.149701 3.393429 3.858732 3.380596 36 O 2.691038 4.083137 4.967931 4.809879 3.703570 37 H 3.634866 5.024482 5.877347 5.626886 4.432573 31 32 33 34 35 31 H 0.000000 32 H 2.454952 0.000000 33 H 4.281388 2.482795 0.000000 34 H 4.938913 4.285878 2.479591 0.000000 35 H 4.281060 4.942389 4.289855 2.469326 0.000000 36 O 4.103196 5.785633 6.018156 4.683950 2.288273 37 H 4.663383 6.555784 6.935753 5.615116 3.195851 36 37 36 O 0.000000 37 H 0.964138 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174088 -0.225526 0.553061 2 6 0 0.947804 -1.091767 -0.060643 3 6 0 2.349568 -0.646398 0.337901 4 6 0 3.447127 -1.551789 -0.191291 5 6 0 4.863515 -1.196224 0.213679 6 1 0 5.569607 -1.858880 -0.283131 7 1 0 5.087393 -0.156277 -0.038516 8 1 0 4.975202 -1.291627 1.297818 9 8 0 3.212878 -2.509513 -0.896507 10 1 0 2.558198 0.368800 -0.018265 11 1 0 2.444147 -0.590065 1.427189 12 1 0 0.801038 -2.129260 0.251444 13 1 0 0.869309 -1.088698 -1.148915 14 6 0 -1.579749 -0.744144 0.206999 15 6 0 -1.817448 -1.769814 -0.707384 16 6 0 -3.116541 -2.202801 -0.971022 17 6 0 -4.195791 -1.618908 -0.322858 18 6 0 -3.970326 -0.593823 0.593389 19 6 0 -2.677700 -0.161185 0.851691 20 1 0 -2.508973 0.639633 1.561027 21 1 0 -4.805341 -0.127443 1.103098 22 1 0 -5.204736 -1.956742 -0.527556 23 1 0 -3.277631 -3.002193 -1.684746 24 1 0 -0.996661 -2.247413 -1.225252 25 6 0 -0.031438 1.232655 0.101971 26 6 0 0.275908 2.251252 1.002400 27 6 0 0.420945 3.565424 0.562223 28 6 0 0.262861 3.879432 -0.781517 29 6 0 -0.047231 2.868025 -1.686800 30 6 0 -0.194749 1.558843 -1.247280 31 1 0 -0.454660 0.786563 -1.962095 32 1 0 -0.181399 3.099972 -2.736859 33 1 0 0.375321 4.901878 -1.122094 34 1 0 0.658237 4.344611 1.277444 35 1 0 0.398822 2.013505 2.049595 36 8 0 -0.028247 -0.233753 1.989278 37 1 0 -0.360911 -1.079743 2.310522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4347042 0.2904694 0.2065434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9256313405 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.83D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000150 -0.000077 0.000063 Ang= 0.02 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) = -809.336663892 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0042 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 0.000159344 0.000272660 -0.000106127 2 6 -0.000166178 -0.000019225 0.000138029 3 6 0.000086129 -0.000016040 0.000021599 4 6 -0.000026721 0.000031007 -0.000062260 5 6 0.000022524 -0.000020384 -0.000014813 6 1 0.000003710 0.000002235 0.000003040 7 1 -0.000006657 -0.000002817 0.000010213 8 1 -0.000000658 0.000001151 0.000001836 9 8 0.000007184 0.000001942 0.000009793 10 1 -0.000007884 0.000006679 -0.000022823 11 1 0.000006447 0.000020777 0.000022913 12 1 0.000024306 -0.000010845 -0.000015428 13 1 0.000035767 0.000028838 0.000004242 14 6 0.000142809 0.000042949 -0.000231739 15 6 -0.000128097 -0.000057388 0.000007586 16 6 0.000040418 0.000018283 0.000083644 17 6 0.000017093 0.000037231 -0.000056549 18 6 -0.000060191 -0.000053453 0.000015695 19 6 -0.000011841 -0.000009051 0.000104134 20 1 -0.000022353 -0.000011851 -0.000026810 21 1 0.000015981 0.000034369 0.000006220 22 1 -0.000004386 -0.000017121 0.000004898 23 1 -0.000010803 -0.000017924 -0.000006483 24 1 -0.000010763 0.000019660 -0.000020141 25 6 -0.000053454 -0.000143504 0.000077995 26 6 0.000031954 0.000025341 -0.000069774 27 6 0.000025882 0.000015653 -0.000010917 28 6 -0.000014511 -0.000018025 0.000016336 29 6 0.000039165 0.000002923 -0.000052255 30 6 -0.000001142 0.000084329 0.000007572 31 1 0.000014269 -0.000027834 0.000005030 32 1 0.000001371 -0.000006668 0.000007330 33 1 -0.000017851 -0.000009286 -0.000002700 34 1 -0.000005220 -0.000003223 0.000003429 35 1 -0.000000989 -0.000018643 0.000029842 36 8 -0.000129190 -0.000193134 0.000091349 37 1 0.000004533 0.000010389 0.000026093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272660 RMS 0.000061885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247040 RMS 0.000033515 Search for a local minimum. Step number 15 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.24D-06 DEPred=-6.20D-07 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 4.8949D-01 2.0889D-01 Trust test= 2.00D+00 RLast= 6.96D-02 DXMaxT set to 2.91D-01 ITU= 1 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00009 0.00194 0.00258 0.00343 0.00455 Eigenvalues --- 0.00578 0.00674 0.01450 0.01628 0.02004 Eigenvalues --- 0.02146 0.02166 0.02169 0.02182 0.02188 Eigenvalues --- 0.02198 0.02204 0.02211 0.02214 0.02219 Eigenvalues --- 0.02223 0.02231 0.02258 0.02330 0.02450 Eigenvalues --- 0.02873 0.03700 0.04099 0.04903 0.05264 Eigenvalues --- 0.05404 0.06919 0.07347 0.07820 0.08516 Eigenvalues --- 0.09662 0.10057 0.12379 0.13284 0.15895 Eigenvalues --- 0.15979 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16004 0.16016 0.16027 Eigenvalues --- 0.16170 0.16228 0.16683 0.18029 0.18695 Eigenvalues --- 0.21922 0.22002 0.22010 0.22029 0.22096 Eigenvalues --- 0.23447 0.23712 0.24860 0.25031 0.25038 Eigenvalues --- 0.25987 0.26605 0.29364 0.30308 0.30412 Eigenvalues --- 0.30880 0.31446 0.33775 0.34158 0.34309 Eigenvalues --- 0.34422 0.34478 0.34881 0.34981 0.35011 Eigenvalues --- 0.35471 0.35517 0.35522 0.35552 0.35553 Eigenvalues --- 0.35566 0.35573 0.35582 0.36043 0.36466 Eigenvalues --- 0.41950 0.42451 0.42884 0.43090 0.44660 Eigenvalues --- 0.46345 0.46719 0.46864 0.47057 0.47235 Eigenvalues --- 0.47456 0.47730 0.54879 0.70912 0.99009 Eigenvalue 1 is 8.86D-05 Eigenvector: D45 D44 D42 D41 D43 1 -0.40001 -0.39603 -0.38538 -0.38140 -0.35440 D40 D38 D36 D39 D34 1 -0.33977 -0.16173 -0.15988 -0.14696 -0.14577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.59649161D-06. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.920D-05 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 2.00248 0.06451 -1.06699 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01577068 RMS(Int)= 0.00041616 Iteration 2 RMS(Cart)= 0.00043837 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91879 0.00010 -0.00028 0.00023 -0.00004 2.91874 R2 2.90588 0.00007 -0.00012 0.00009 -0.00003 2.90585 R3 2.89697 0.00009 -0.00031 0.00019 -0.00012 2.89685 R4 2.72806 -0.00025 0.00078 -0.00044 0.00034 2.72840 R5 2.87967 0.00006 -0.00019 0.00013 -0.00006 2.87961 R6 2.06606 -0.00003 -0.00007 -0.00005 -0.00012 2.06594 R7 2.06189 -0.00004 0.00027 -0.00007 0.00020 2.06209 R8 2.86866 -0.00005 0.00036 -0.00012 0.00024 2.86890 R9 2.07096 -0.00000 -0.00011 -0.00002 -0.00013 2.07083 R10 2.06894 0.00001 0.00005 0.00001 0.00006 2.06900 R11 2.86378 0.00002 -0.00013 0.00005 -0.00008 2.86370 R12 2.29073 -0.00000 0.00001 0.00000 0.00001 2.29074 R13 2.05668 0.00000 -0.00007 0.00001 -0.00006 2.05661 R14 2.06596 -0.00000 0.00045 -0.00002 0.00043 2.06639 R15 2.06745 -0.00000 -0.00039 0.00001 -0.00038 2.06706 R16 2.63520 0.00012 -0.00042 0.00017 -0.00024 2.63496 R17 2.64627 -0.00006 0.00040 -0.00013 0.00027 2.64654 R18 2.63522 -0.00005 0.00028 -0.00011 0.00017 2.63539 R19 2.04403 -0.00002 0.00004 -0.00003 0.00001 2.04404 R20 2.62245 0.00002 -0.00026 0.00008 -0.00018 2.62228 R21 2.04787 0.00001 -0.00000 0.00000 0.00000 2.04788 R22 2.63286 -0.00003 0.00026 -0.00009 0.00016 2.63302 R23 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04755 R24 2.62174 0.00003 -0.00025 0.00009 -0.00016 2.62158 R25 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R26 2.04661 -0.00000 -0.00004 0.00001 -0.00003 2.04658 R27 2.63396 0.00006 -0.00016 0.00008 -0.00008 2.63389 R28 2.64126 -0.00005 0.00014 -0.00008 0.00006 2.64132 R29 2.63333 0.00001 0.00008 -0.00001 0.00006 2.63339 R30 2.04252 -0.00002 0.00004 -0.00002 0.00001 2.04254 R31 2.62477 0.00001 -0.00009 0.00003 -0.00006 2.62470 R32 2.04840 -0.00001 0.00001 -0.00001 0.00000 2.04840 R33 2.63116 -0.00003 0.00013 -0.00005 0.00008 2.63124 R34 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R35 2.62454 0.00003 -0.00011 0.00005 -0.00006 2.62448 R36 2.04791 0.00001 -0.00002 0.00001 -0.00001 2.04791 R37 2.04835 -0.00001 0.00003 -0.00002 0.00001 2.04836 R38 1.82196 0.00001 0.00001 -0.00001 0.00000 1.82196 A1 1.96644 0.00006 -0.00023 0.00018 -0.00005 1.96639 A2 1.92725 0.00000 -0.00002 0.00005 0.00003 1.92728 A3 1.89517 -0.00006 0.00035 -0.00018 0.00017 1.89534 A4 1.91733 -0.00005 0.00038 -0.00026 0.00013 1.91746 A5 1.89053 0.00001 -0.00014 0.00011 -0.00003 1.89051 A6 1.86373 0.00003 -0.00035 0.00010 -0.00025 1.86348 A7 1.98267 -0.00014 0.00062 -0.00042 0.00019 1.98287 A8 1.89787 0.00004 0.00031 -0.00002 0.00029 1.89817 A9 1.92034 0.00006 -0.00066 0.00026 -0.00040 1.91994 A10 1.90305 0.00004 -0.00018 0.00008 -0.00010 1.90295 A11 1.90309 0.00003 0.00018 -0.00004 0.00014 1.90323 A12 1.85222 -0.00002 -0.00032 0.00018 -0.00014 1.85208 A13 1.98188 0.00002 -0.00005 0.00007 0.00003 1.98190 A14 1.93999 -0.00003 0.00054 -0.00007 0.00047 1.94045 A15 1.93341 0.00002 -0.00073 -0.00001 -0.00074 1.93267 A16 1.87713 0.00002 0.00098 0.00017 0.00115 1.87828 A17 1.89132 -0.00003 -0.00074 -0.00019 -0.00093 1.89040 A18 1.83303 0.00001 0.00001 0.00003 0.00004 1.83307 A19 2.02936 -0.00002 0.00000 -0.00003 -0.00003 2.02933 A20 2.13448 0.00002 -0.00020 0.00008 -0.00012 2.13436 A21 2.11934 -0.00000 0.00020 -0.00004 0.00015 2.11949 A22 1.91934 0.00000 -0.00009 -0.00000 -0.00010 1.91923 A23 1.93150 -0.00000 -0.00371 0.00006 -0.00365 1.92785 A24 1.91746 0.00000 0.00382 -0.00005 0.00377 1.92123 A25 1.91879 -0.00001 -0.00202 -0.00000 -0.00203 1.91676 A26 1.91030 -0.00000 0.00265 -0.00009 0.00255 1.91285 A27 1.86569 0.00001 -0.00056 0.00008 -0.00048 1.86521 A28 2.15489 -0.00005 0.00030 -0.00018 0.00013 2.15502 A29 2.06316 0.00011 -0.00046 0.00029 -0.00017 2.06299 A30 2.06511 -0.00006 0.00016 -0.00011 0.00005 2.06515 A31 2.10730 0.00004 -0.00012 0.00009 -0.00004 2.10726 A32 2.10523 -0.00001 0.00012 -0.00005 0.00007 2.10530 A33 2.07065 -0.00003 0.00000 -0.00003 -0.00003 2.07062 A34 2.10082 -0.00001 0.00002 -0.00002 0.00001 2.10083 A35 2.08522 0.00002 -0.00011 0.00005 -0.00006 2.08516 A36 2.09714 -0.00000 0.00008 -0.00003 0.00005 2.09719 A37 2.08389 -0.00001 0.00010 -0.00005 0.00005 2.08394 A38 2.09989 0.00000 0.00003 -0.00000 0.00003 2.09992 A39 2.09940 0.00001 -0.00014 0.00006 -0.00008 2.09933 A40 2.09746 0.00003 -0.00010 0.00006 -0.00005 2.09741 A41 2.09581 0.00000 -0.00018 0.00006 -0.00013 2.09568 A42 2.08990 -0.00003 0.00029 -0.00011 0.00017 2.09007 A43 2.11179 0.00002 -0.00006 0.00003 -0.00002 2.11176 A44 2.07968 0.00002 -0.00041 0.00015 -0.00025 2.07943 A45 2.09172 -0.00004 0.00046 -0.00019 0.00028 2.09200 A46 2.12415 -0.00003 0.00009 -0.00013 -0.00004 2.12412 A47 2.08882 0.00005 -0.00012 0.00015 0.00002 2.08884 A48 2.07012 -0.00001 0.00002 -0.00001 0.00001 2.07013 A49 2.10375 0.00001 -0.00004 0.00004 -0.00000 2.10375 A50 2.08314 -0.00001 0.00015 -0.00007 0.00008 2.08322 A51 2.09630 0.00000 -0.00011 0.00003 -0.00008 2.09622 A52 2.10244 -0.00001 0.00004 -0.00004 0.00000 2.10244 A53 2.08549 0.00001 -0.00004 0.00003 -0.00001 2.08548 A54 2.09525 0.00000 -0.00000 0.00001 0.00001 2.09526 A55 2.08305 -0.00001 0.00001 -0.00002 -0.00000 2.08304 A56 2.10088 0.00002 -0.00011 0.00007 -0.00004 2.10083 A57 2.09925 -0.00002 0.00010 -0.00005 0.00005 2.09930 A58 2.09744 0.00003 -0.00007 0.00006 -0.00001 2.09743 A59 2.09682 -0.00001 0.00001 -0.00002 -0.00001 2.09681 A60 2.08891 -0.00001 0.00006 -0.00004 0.00002 2.08892 A61 2.10956 -0.00001 0.00003 -0.00003 -0.00000 2.10956 A62 2.09249 0.00003 -0.00028 0.00015 -0.00013 2.09236 A63 2.08103 -0.00003 0.00024 -0.00012 0.00012 2.08115 A64 1.87719 -0.00000 -0.00031 0.00007 -0.00024 1.87695 D1 -3.08078 -0.00001 -0.00084 0.00036 -0.00048 -3.08126 D2 -0.95835 -0.00003 -0.00044 0.00017 -0.00026 -0.95862 D3 1.06338 0.00001 -0.00102 0.00053 -0.00049 1.06289 D4 1.05129 0.00001 -0.00116 0.00053 -0.00063 1.05067 D5 -3.10947 -0.00001 -0.00075 0.00034 -0.00041 -3.10988 D6 -1.08773 0.00003 -0.00133 0.00070 -0.00064 -1.08837 D7 -0.98660 0.00000 -0.00092 0.00049 -0.00044 -0.98703 D8 1.13583 -0.00001 -0.00052 0.00030 -0.00022 1.13561 D9 -3.12562 0.00002 -0.00110 0.00065 -0.00045 -3.12607 D10 -0.14437 -0.00002 0.00105 -0.00124 -0.00019 -0.14456 D11 2.98919 -0.00001 0.00095 -0.00109 -0.00014 2.98905 D12 2.01226 -0.00001 0.00114 -0.00124 -0.00010 2.01216 D13 -1.13736 -0.00000 0.00104 -0.00109 -0.00005 -1.13741 D14 -2.24123 0.00000 0.00085 -0.00119 -0.00034 -2.24157 D15 0.89234 0.00001 0.00075 -0.00105 -0.00030 0.89204 D16 -1.98788 0.00002 0.00243 -0.00132 0.00111 -1.98677 D17 1.13919 0.00004 0.00139 -0.00072 0.00067 1.13986 D18 2.11592 -0.00002 0.00247 -0.00140 0.00107 2.11699 D19 -1.04019 -0.00001 0.00143 -0.00080 0.00063 -1.03957 D20 0.06942 -0.00003 0.00263 -0.00145 0.00118 0.07060 D21 -3.08669 -0.00001 0.00159 -0.00085 0.00074 -3.08596 D22 -1.34169 -0.00000 0.00396 -0.00130 0.00266 -1.33903 D23 0.79912 0.00005 0.00381 -0.00113 0.00268 0.80181 D24 2.86324 0.00001 0.00400 -0.00132 0.00268 2.86592 D25 3.07565 -0.00001 -0.00634 0.00060 -0.00574 3.06991 D26 -1.08824 0.00000 -0.00469 0.00083 -0.00387 -1.09210 D27 0.94273 -0.00000 -0.00480 0.00081 -0.00399 0.93874 D28 0.95611 0.00001 -0.00703 0.00085 -0.00618 0.94993 D29 3.07541 0.00002 -0.00537 0.00107 -0.00430 3.07111 D30 -1.17681 0.00002 -0.00548 0.00106 -0.00442 -1.18124 D31 -1.05903 -0.00001 -0.00664 0.00061 -0.00603 -1.06506 D32 1.06027 0.00000 -0.00499 0.00084 -0.00415 1.05612 D33 3.09123 -0.00000 -0.00509 0.00082 -0.00427 3.08696 D34 -3.10155 -0.00002 -0.01567 -0.00156 -0.01723 -3.11878 D35 0.03731 -0.00002 -0.01386 -0.00157 -0.01543 0.02188 D36 1.02757 -0.00001 -0.01705 -0.00164 -0.01869 1.00888 D37 -2.11675 -0.00000 -0.01523 -0.00165 -0.01689 -2.13364 D38 -0.94547 -0.00001 -0.01719 -0.00167 -0.01886 -0.96433 D39 2.19339 -0.00000 -0.01537 -0.00168 -0.01705 2.17633 D40 -3.06294 0.00000 -0.04043 0.00027 -0.04015 -3.10310 D41 -0.93960 -0.00000 -0.04549 0.00031 -0.04517 -0.98477 D42 1.11658 0.00000 -0.04606 0.00041 -0.04566 1.07092 D43 0.08136 -0.00001 -0.04222 0.00028 -0.04194 0.03942 D44 2.20470 -0.00001 -0.04728 0.00032 -0.04696 2.15775 D45 -2.02231 -0.00000 -0.04786 0.00042 -0.04744 -2.06975 D46 3.13303 0.00000 -0.00005 0.00024 0.00019 3.13322 D47 -0.00620 0.00001 0.00036 0.00032 0.00069 -0.00551 D48 -0.00053 -0.00001 0.00005 0.00010 0.00015 -0.00038 D49 -3.13975 0.00000 0.00047 0.00018 0.00064 -3.13911 D50 -3.12994 -0.00000 -0.00018 -0.00011 -0.00029 -3.13023 D51 0.01251 0.00000 -0.00045 0.00006 -0.00040 0.01211 D52 0.00404 0.00001 -0.00028 0.00003 -0.00025 0.00380 D53 -3.13669 0.00001 -0.00055 0.00019 -0.00036 -3.13705 D54 -0.00224 0.00000 0.00027 -0.00017 0.00011 -0.00213 D55 -3.14050 -0.00000 0.00041 -0.00022 0.00018 -3.14032 D56 3.13703 -0.00001 -0.00013 -0.00024 -0.00037 3.13666 D57 -0.00123 -0.00001 0.00000 -0.00030 -0.00030 -0.00153 D58 0.00152 0.00000 -0.00038 0.00011 -0.00027 0.00125 D59 -3.14043 -0.00001 -0.00007 -0.00001 -0.00008 -3.14051 D60 3.13976 0.00001 -0.00051 0.00016 -0.00035 3.13942 D61 -0.00219 0.00000 -0.00020 0.00005 -0.00015 -0.00234 D62 0.00196 -0.00000 0.00016 0.00002 0.00017 0.00214 D63 3.13753 0.00001 -0.00014 0.00022 0.00008 3.13761 D64 -3.13927 0.00001 -0.00016 0.00014 -0.00002 -3.13929 D65 -0.00371 0.00002 -0.00045 0.00034 -0.00011 -0.00382 D66 -0.00481 -0.00000 0.00017 -0.00009 0.00009 -0.00472 D67 3.13592 -0.00000 0.00045 -0.00025 0.00020 3.13612 D68 -3.14039 -0.00002 0.00047 -0.00029 0.00018 -3.14021 D69 0.00033 -0.00002 0.00074 -0.00045 0.00029 0.00062 D70 3.12354 0.00002 -0.00115 0.00067 -0.00049 3.12305 D71 -0.02090 0.00003 -0.00151 0.00086 -0.00064 -0.02155 D72 -0.00368 0.00000 -0.00012 0.00008 -0.00005 -0.00373 D73 3.13506 0.00001 -0.00048 0.00027 -0.00021 3.13485 D74 -3.12121 -0.00002 0.00116 -0.00070 0.00046 -3.12075 D75 0.03665 -0.00002 0.00137 -0.00071 0.00067 0.03732 D76 0.00631 -0.00001 0.00015 -0.00012 0.00003 0.00634 D77 -3.11902 -0.00000 0.00037 -0.00013 0.00024 -3.11878 D78 -0.00140 0.00000 -0.00004 0.00004 -0.00000 -0.00140 D79 3.13956 0.00000 -0.00011 0.00006 -0.00006 3.13950 D80 -3.14012 -0.00000 0.00032 -0.00016 0.00016 -3.13996 D81 0.00084 -0.00001 0.00025 -0.00014 0.00010 0.00094 D82 0.00392 -0.00001 0.00018 -0.00011 0.00007 0.00399 D83 3.14089 -0.00001 0.00021 -0.00014 0.00006 3.14095 D84 -3.13703 -0.00000 0.00025 -0.00013 0.00013 -3.13691 D85 -0.00007 -0.00000 0.00028 -0.00016 0.00012 0.00005 D86 -0.00132 0.00000 -0.00015 0.00007 -0.00009 -0.00140 D87 3.13286 0.00001 -0.00031 0.00014 -0.00017 3.13268 D88 -3.13829 0.00000 -0.00018 0.00010 -0.00008 -3.13837 D89 -0.00411 0.00001 -0.00034 0.00017 -0.00017 -0.00428 D90 -0.00385 0.00001 -0.00001 0.00005 0.00004 -0.00381 D91 3.12158 0.00000 -0.00024 0.00007 -0.00017 3.12141 D92 -3.13806 0.00000 0.00014 -0.00002 0.00013 -3.13793 D93 -0.01263 -0.00000 -0.00008 -0.00000 -0.00008 -0.01271 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.093099 0.001800 NO RMS Displacement 0.015787 0.001200 NO Predicted change in Energy=-1.168299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019317 0.011354 0.003287 2 6 0 0.006760 0.036661 1.547560 3 6 0 1.397762 0.019932 2.169547 4 6 0 1.387340 0.144400 3.682558 5 6 0 2.741122 0.165424 4.363203 6 1 0 2.613490 0.217811 5.442736 7 1 0 3.314864 -0.727630 4.100553 8 1 0 3.320641 1.027322 4.020008 9 8 0 0.358532 0.224058 4.318686 10 1 0 1.933659 -0.901762 1.916262 11 1 0 2.014259 0.827838 1.762169 12 1 0 -0.521690 0.934052 1.880154 13 1 0 -0.564617 -0.810621 1.930155 14 6 0 -1.390276 0.114290 -0.602526 15 6 0 -2.559329 0.051387 0.154838 16 6 0 -3.809459 0.161141 -0.453446 17 6 0 -3.908596 0.337748 -1.826235 18 6 0 -2.747131 0.403100 -2.593119 19 6 0 -1.504283 0.289755 -1.987293 20 1 0 -0.604907 0.336165 -2.588847 21 1 0 -2.811957 0.537093 -3.666619 22 1 0 -4.880282 0.423930 -2.297832 23 1 0 -4.704747 0.110621 0.155068 24 1 0 -2.514542 -0.081025 1.227429 25 6 0 0.713442 -1.257274 -0.505339 26 6 0 1.919899 -1.203252 -1.201185 27 6 0 2.540965 -2.373463 -1.633407 28 6 0 1.967192 -3.611759 -1.375447 29 6 0 0.760449 -3.673966 -0.683598 30 6 0 0.140212 -2.507358 -0.255656 31 1 0 -0.808241 -2.572282 0.265076 32 1 0 0.297280 -4.632873 -0.482625 33 1 0 2.451088 -4.520672 -1.712729 34 1 0 3.477960 -2.311601 -2.174887 35 1 0 2.370747 -0.242581 -1.406400 36 8 0 0.799145 1.130821 -0.469193 37 1 0 0.255775 1.922146 -0.379087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544532 0.000000 3 C 2.567658 1.523822 0.000000 4 C 3.927623 2.544764 1.518158 0.000000 5 C 5.142065 3.926979 2.576415 1.515404 0.000000 6 H 6.029923 4.690443 3.497273 2.146407 1.088313 7 H 5.309832 4.247995 2.821863 2.156503 1.093485 8 H 5.297640 4.251614 2.852456 2.151994 1.093843 9 O 4.333933 2.799643 2.395927 1.212209 2.383727 10 H 2.856214 2.174745 1.095836 2.124316 2.788979 11 H 2.782105 2.168426 1.094869 2.132606 2.780738 12 H 2.160252 1.093247 2.145614 2.741643 4.171603 13 H 2.174728 1.091209 2.144308 2.791615 4.219040 14 C 1.537711 2.565269 3.932740 5.106662 6.459840 15 C 2.583405 2.919709 4.440564 5.294304 6.768909 16 C 3.858829 4.310805 5.832253 6.641801 8.130820 17 C 4.345363 5.177176 6.650166 7.644025 9.086121 18 C 3.814186 4.986322 6.325341 7.519633 8.863850 19 C 2.522156 3.852596 5.076809 6.366303 7.639877 20 H 2.685948 4.192100 5.172330 6.583034 7.717258 21 H 4.664839 5.948383 7.214570 8.473411 9.769999 22 H 5.428760 6.230586 7.715862 8.667542 10.125316 23 H 4.727544 4.913533 6.427050 7.039733 8.552916 24 H 2.815581 2.544267 4.025407 4.615534 6.125016 25 C 1.532948 2.527462 3.042131 4.467360 5.462441 26 C 2.556997 3.571146 3.623622 5.094185 5.788791 27 C 3.837294 4.727520 4.636562 5.994161 6.515009 28 C 4.338441 5.069343 5.106899 6.326798 6.913624 29 C 3.821344 4.394868 4.710783 5.834057 6.643356 30 C 2.534872 3.121127 3.721590 4.908836 5.936528 31 H 2.725539 3.019201 3.900389 4.886728 6.073521 32 H 4.677843 5.100059 5.467510 6.431120 7.244174 33 H 5.421944 6.113388 6.066188 7.211350 7.678578 34 H 4.701358 5.605370 5.351390 6.686725 7.030306 35 H 2.753347 3.793717 3.715240 5.197532 5.795858 36 O 1.443806 2.427417 2.924955 4.307671 5.296727 37 H 1.962969 2.707218 3.379066 4.575782 5.634922 6 7 8 9 10 6 H 0.000000 7 H 1.785284 0.000000 8 H 1.783122 1.756808 0.000000 9 O 2.519596 3.113389 3.083591 0.000000 10 H 3.761865 2.590208 3.173457 3.085471 0.000000 11 H 3.778595 3.095011 2.616155 3.105118 1.738320 12 H 4.799411 4.733974 4.398998 2.687996 3.065983 13 H 4.847294 4.446109 4.779200 2.761855 2.499976 14 C 7.251624 6.705678 6.662896 5.223859 4.292458 15 C 7.399163 7.119106 7.103945 5.087372 4.919151 16 C 8.719085 8.502046 8.461701 6.336351 6.303069 17 C 9.766777 9.404266 9.322872 7.482069 7.048022 18 C 9.661550 9.101185 8.996719 7.579594 6.629251 19 C 8.495090 7.830780 7.740256 6.575695 5.336375 20 H 8.653231 7.825876 7.717810 6.975299 5.317217 21 H 10.607439 9.973285 9.845472 8.597388 7.467244 22 H 10.775690 10.460681 10.369876 8.441767 8.120704 23 H 9.029259 8.976841 8.954606 6.556323 6.942273 24 H 6.644910 6.531073 6.563253 4.231252 4.575433 25 C 6.416046 5.316216 5.700494 5.058806 2.734862 26 C 6.829507 5.502778 5.847940 5.911349 3.132022 27 C 7.536030 6.015478 6.643368 6.851097 3.890357 28 C 7.846714 6.334114 7.243192 7.051555 4.263867 29 C 7.490771 6.172036 7.126051 6.354445 3.977538 30 C 6.783459 5.676478 6.394560 5.332251 3.242163 31 H 6.804485 5.925674 6.641109 5.060892 3.610411 32 H 8.000241 6.735150 7.839146 6.829796 4.727957 33 H 8.583721 6.994821 8.025000 7.954195 5.151099 34 H 8.073005 6.474312 7.039168 7.637204 4.594564 35 H 6.868883 5.608312 5.653394 6.086326 3.415501 36 O 6.251106 5.537622 5.149910 4.892866 3.333003 37 H 6.508241 6.037094 5.435637 4.996312 4.007290 11 12 13 14 15 11 H 0.000000 12 H 2.540913 0.000000 13 H 3.059962 1.745917 0.000000 14 C 4.206161 2.755023 2.819866 0.000000 15 C 4.909592 2.812078 2.806008 1.394361 0.000000 16 C 6.266508 4.105180 4.141844 2.424225 1.394589 17 C 6.942409 5.056088 5.158625 2.808796 2.413954 18 C 6.466820 5.024407 5.166865 2.426299 2.776731 19 C 5.169926 4.041998 4.176146 1.400487 2.399722 20 H 5.102266 4.509586 4.662416 2.147442 3.380632 21 H 7.269707 6.014116 6.179867 3.404204 3.860475 22 H 8.011333 6.059135 6.166438 3.892311 3.397235 23 H 6.945662 4.599122 4.597858 3.399954 2.146236 24 H 4.649948 2.329783 2.197348 2.156585 1.081662 25 C 3.343862 3.466704 2.786497 2.513218 3.586008 26 C 3.593842 4.474826 4.016499 3.612695 4.845244 27 C 4.696348 5.715297 4.978563 4.765111 5.923741 28 C 5.436623 6.120283 5.018310 5.074785 6.020780 29 C 5.274472 5.426834 4.097102 4.356957 5.059856 30 C 4.325182 4.104035 2.855428 3.055446 3.742085 31 H 4.665684 3.871042 2.436245 2.882563 3.156279 32 H 6.148697 6.102793 4.601519 5.039621 5.523482 33 H 6.393144 7.176366 6.010787 6.121397 7.035325 34 H 5.243940 6.555518 5.953716 5.661889 6.889135 35 H 3.363438 4.533441 4.480137 3.862494 5.179722 36 O 2.558764 2.702360 3.374302 2.417577 3.582449 37 H 2.979052 2.585527 3.670648 2.455148 3.421933 16 17 18 19 20 16 C 0.000000 17 C 1.387648 0.000000 18 C 2.401101 1.393336 0.000000 19 C 2.771834 2.410180 1.387279 0.000000 20 H 3.854832 3.390567 2.143274 1.083004 0.000000 21 H 3.385385 2.151597 1.083771 2.142738 2.464353 22 H 2.148833 1.083515 2.153593 3.392906 4.286167 23 H 1.083690 2.147325 3.386789 3.855486 4.938485 24 H 2.135602 3.382842 3.858117 3.390065 4.287741 25 C 4.740383 5.064790 4.369351 3.083471 2.935660 26 C 5.936852 6.061082 5.128256 3.817336 3.266505 27 C 6.938617 6.998906 6.049322 4.856129 4.260453 28 C 6.960931 7.094131 6.310836 5.258070 4.865608 29 C 5.970349 6.260946 5.707175 4.747601 4.644925 30 C 4.770734 5.191743 4.719242 3.677876 3.752947 31 H 4.122521 4.738571 4.558670 3.707951 4.079864 32 H 6.312584 6.648440 6.251691 5.453615 5.471879 33 H 7.918309 8.003919 7.213882 6.233823 5.804788 34 H 7.885701 7.855050 6.804136 5.623609 4.883833 35 H 6.266263 6.320062 5.293191 3.954323 3.253866 36 O 4.709539 4.963200 4.197227 2.884060 2.663790 37 H 4.430891 4.684713 4.028260 2.889434 2.852919 21 22 23 24 25 21 H 0.000000 22 H 2.482811 0.000000 23 H 4.286004 2.479052 0.000000 24 H 4.941886 4.275415 2.446157 0.000000 25 C 5.063782 6.109765 5.627082 3.847847 0.000000 26 C 5.612275 7.077628 6.888514 5.178979 1.393792 27 C 6.423322 7.958754 7.865727 6.244822 2.420383 28 C 6.730729 8.001592 7.791878 6.271123 2.805811 29 C 6.276426 7.156560 6.700360 5.223678 2.423713 30 C 5.442302 6.161842 5.522331 3.890289 1.397728 31 H 5.398270 5.668095 4.732106 3.169218 2.153673 32 H 6.821563 7.461460 6.922981 5.616933 3.401231 33 H 7.556343 8.862303 8.726026 7.280966 3.889340 34 H 7.064232 8.795365 8.846047 7.243017 3.397286 35 H 5.707618 7.335960 7.254347 5.552405 2.142001 36 O 4.859641 6.008287 5.632348 3.915051 2.389906 37 H 4.705020 5.683777 5.307893 3.777333 3.214671 26 27 28 29 30 26 C 0.000000 27 C 1.393532 0.000000 28 C 2.415266 1.388933 0.000000 29 C 2.777885 2.400767 1.392392 0.000000 30 C 2.400416 2.771234 2.410703 1.388813 0.000000 31 H 3.386283 3.854990 3.387456 2.138803 1.083947 32 H 3.861543 3.385757 2.151374 1.083706 2.143361 33 H 3.398398 2.150553 1.083530 2.152739 3.393618 34 H 2.145714 1.083968 2.147542 3.385978 3.855169 35 H 1.080864 2.149689 3.393401 3.858743 3.380637 36 O 2.690688 4.082810 4.967665 4.809724 3.703531 37 H 3.635006 5.024705 5.877566 5.627067 4.432730 31 32 33 34 35 31 H 0.000000 32 H 2.455050 0.000000 33 H 4.281491 2.482868 0.000000 34 H 4.938917 4.285881 2.479526 0.000000 35 H 4.281040 4.942396 4.289796 2.469278 0.000000 36 O 4.103147 5.785518 6.017863 4.683557 2.287908 37 H 4.663363 6.555967 6.935986 5.615334 3.196016 36 37 36 O 0.000000 37 H 0.964139 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174251 -0.225381 0.552330 2 6 0 0.947375 -1.091558 -0.061894 3 6 0 2.349383 -0.646513 0.336030 4 6 0 3.446162 -1.556510 -0.187215 5 6 0 4.864528 -1.187852 0.198503 6 1 0 5.566595 -1.881235 -0.260570 7 1 0 5.092945 -0.165962 -0.116578 8 1 0 4.977679 -1.217463 1.286075 9 8 0 3.209739 -2.526421 -0.874839 10 1 0 2.559908 0.367127 -0.023233 11 1 0 2.442524 -0.586689 1.425288 12 1 0 0.800835 -2.129150 0.249741 13 1 0 0.868116 -1.088083 -1.150215 14 6 0 -1.580012 -0.743577 0.206115 15 6 0 -1.818119 -1.768505 -0.708799 16 6 0 -3.117488 -2.200862 -0.972593 17 6 0 -4.196397 -1.616915 -0.324111 18 6 0 -3.970507 -0.592543 0.592960 19 6 0 -2.677766 -0.160649 0.851480 20 1 0 -2.508359 0.639411 1.561483 21 1 0 -4.805422 -0.126264 1.102920 22 1 0 -5.205506 -1.954175 -0.528958 23 1 0 -3.278877 -2.999876 -1.686675 24 1 0 -0.997550 -2.246433 -1.226722 25 6 0 -0.031242 1.232977 0.102144 26 6 0 0.277661 2.250690 1.002975 27 6 0 0.423571 3.565042 0.563522 28 6 0 0.264813 3.880047 -0.779871 29 6 0 -0.046930 2.869481 -1.685590 30 6 0 -0.195288 1.560183 -1.246807 31 1 0 -0.456627 0.788534 -1.961790 32 1 0 -0.181799 3.102255 -2.735373 33 1 0 0.378018 4.902613 -1.119839 34 1 0 0.662027 4.343561 1.279088 35 1 0 0.400983 2.012270 2.049977 36 8 0 -0.028412 -0.234148 1.988725 37 1 0 -0.359060 -1.081216 2.309214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4346090 0.2906014 0.2064530 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9108007095 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.78D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 -0.000065 0.000197 Ang= 0.04 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) = -809.336665103 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0042 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 0.000211845 0.000337346 -0.000158884 2 6 -0.000211620 -0.000047156 0.000169086 3 6 0.000103198 -0.000055612 0.000032597 4 6 -0.000047250 0.000048241 -0.000116013 5 6 0.000039868 -0.000053809 -0.000030730 6 1 0.000013385 0.000004799 0.000012598 7 1 -0.000017113 -0.000001458 0.000018344 8 1 -0.000014427 0.000016720 0.000016429 9 8 0.000023316 0.000014080 0.000019983 10 1 0.000004063 0.000019807 -0.000034107 11 1 0.000004616 0.000043807 0.000037604 12 1 0.000031298 0.000003164 -0.000022502 13 1 0.000050501 0.000050923 -0.000006235 14 6 0.000197819 0.000060187 -0.000354734 15 6 -0.000212307 -0.000030121 0.000024082 16 6 0.000075114 0.000005701 0.000148266 17 6 0.000036447 0.000054209 -0.000118262 18 6 -0.000120409 -0.000065233 0.000026707 19 6 0.000021362 -0.000029829 0.000211221 20 1 -0.000028697 -0.000015907 -0.000051399 21 1 0.000029231 0.000040422 0.000005973 22 1 -0.000005519 -0.000017828 0.000007389 23 1 -0.000011921 -0.000021447 -0.000010248 24 1 -0.000011812 0.000005700 -0.000027211 25 6 -0.000054411 -0.000176045 0.000102834 26 6 0.000061705 0.000008423 -0.000103820 27 6 0.000020589 0.000043208 -0.000010721 28 6 -0.000032501 -0.000030997 0.000031241 29 6 0.000062751 -0.000013495 -0.000069028 30 6 -0.000008651 0.000127252 -0.000001995 31 1 0.000018254 -0.000039164 0.000008880 32 1 0.000001737 -0.000010874 0.000009844 33 1 -0.000025228 -0.000012975 -0.000003013 34 1 -0.000006134 -0.000003339 0.000005920 35 1 -0.000004347 -0.000024649 0.000041016 36 8 -0.000200974 -0.000262580 0.000169055 37 1 0.000006223 0.000028530 0.000019833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354734 RMS 0.000089105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348081 RMS 0.000046314 Search for a local minimum. Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.21D-06 DEPred=-1.17D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 4.8949D-01 3.5567D-01 Trust test= 1.04D+00 RLast= 1.19D-01 DXMaxT set to 3.56D-01 ITU= 1 1 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00005 0.00175 0.00258 0.00340 0.00453 Eigenvalues --- 0.00599 0.00675 0.01448 0.01629 0.02001 Eigenvalues --- 0.02143 0.02165 0.02170 0.02184 0.02188 Eigenvalues --- 0.02198 0.02204 0.02211 0.02213 0.02218 Eigenvalues --- 0.02223 0.02233 0.02260 0.02332 0.02418 Eigenvalues --- 0.02878 0.03692 0.04130 0.04894 0.05263 Eigenvalues --- 0.05390 0.06921 0.07377 0.07813 0.08512 Eigenvalues --- 0.09670 0.10066 0.12323 0.13257 0.15904 Eigenvalues --- 0.15979 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16016 0.16020 0.16030 Eigenvalues --- 0.16176 0.16249 0.16727 0.18012 0.18738 Eigenvalues --- 0.21911 0.22001 0.22012 0.22029 0.22078 Eigenvalues --- 0.23468 0.23701 0.24885 0.24924 0.25113 Eigenvalues --- 0.25729 0.26521 0.29070 0.30145 0.30421 Eigenvalues --- 0.30852 0.31184 0.33720 0.34154 0.34310 Eigenvalues --- 0.34425 0.34485 0.34836 0.34984 0.35042 Eigenvalues --- 0.35469 0.35514 0.35521 0.35553 0.35554 Eigenvalues --- 0.35565 0.35573 0.35582 0.36048 0.36425 Eigenvalues --- 0.41774 0.42431 0.42945 0.43073 0.44220 Eigenvalues --- 0.46340 0.46724 0.46862 0.47058 0.47232 Eigenvalues --- 0.47448 0.47720 0.54763 0.66118 0.99018 Eigenvalue 1 is 4.88D-05 Eigenvector: D45 D44 D42 D41 D43 1 -0.39839 -0.39500 -0.38342 -0.38004 -0.35274 D40 D38 D36 D39 D34 1 -0.33778 -0.16575 -0.16439 -0.15065 -0.15049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.06247743D-06. 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. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.05744 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.93057 0.01199 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03503152 RMS(Int)= 0.00203017 Iteration 2 RMS(Cart)= 0.00213995 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91874 0.00010 0.00082 0.00000 0.00082 2.91956 R2 2.90585 0.00008 0.00038 0.00000 0.00038 2.90623 R3 2.89685 0.00012 0.00075 0.00000 0.00075 2.89761 R4 2.72840 -0.00035 -0.00192 0.00000 -0.00192 2.72647 R5 2.87961 0.00008 0.00049 0.00000 0.00049 2.88010 R6 2.06594 -0.00002 0.00017 0.00000 0.00017 2.06611 R7 2.06209 -0.00007 -0.00058 0.00000 -0.00058 2.06150 R8 2.86890 -0.00008 -0.00084 0.00000 -0.00084 2.86807 R9 2.07083 -0.00001 0.00031 0.00000 0.00031 2.07114 R10 2.06900 0.00002 -0.00013 0.00000 -0.00013 2.06887 R11 2.86370 0.00003 0.00027 0.00000 0.00027 2.86396 R12 2.29074 -0.00001 -0.00002 0.00000 -0.00002 2.29073 R13 2.05661 0.00001 0.00017 0.00000 0.00017 2.05678 R14 2.06639 -0.00001 -0.00102 0.00000 -0.00102 2.06537 R15 2.06706 -0.00000 0.00088 0.00000 0.00088 2.06795 R16 2.63496 0.00018 0.00081 0.00000 0.00081 2.63577 R17 2.64654 -0.00013 -0.00072 0.00000 -0.00072 2.64582 R18 2.63539 -0.00009 -0.00052 0.00000 -0.00052 2.63487 R19 2.04404 -0.00003 -0.00008 0.00000 -0.00008 2.04396 R20 2.62228 0.00006 0.00042 0.00000 0.00042 2.62270 R21 2.04788 0.00000 0.00002 0.00000 0.00002 2.04790 R22 2.63302 -0.00007 -0.00044 0.00000 -0.00044 2.63258 R23 2.04755 0.00000 -0.00001 0.00000 -0.00001 2.04754 R24 2.62158 0.00006 0.00042 0.00000 0.00042 2.62200 R25 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R26 2.04658 0.00000 0.00003 0.00000 0.00003 2.04661 R27 2.63389 0.00009 0.00038 0.00000 0.00038 2.63427 R28 2.64132 -0.00006 -0.00036 0.00000 -0.00036 2.64097 R29 2.63339 -0.00000 -0.00009 0.00000 -0.00009 2.63330 R30 2.04254 -0.00003 -0.00011 0.00000 -0.00011 2.04242 R31 2.62470 0.00003 0.00017 0.00000 0.00017 2.62487 R32 2.04840 -0.00001 -0.00004 0.00000 -0.00004 2.04837 R33 2.63124 -0.00006 -0.00027 0.00000 -0.00027 2.63097 R34 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R35 2.62448 0.00005 0.00022 0.00000 0.00022 2.62469 R36 2.04791 0.00001 0.00004 0.00000 0.00004 2.04795 R37 2.04836 -0.00001 -0.00007 0.00000 -0.00007 2.04830 R38 1.82196 0.00002 0.00002 0.00000 0.00002 1.82198 A1 1.96639 0.00009 0.00035 0.00000 0.00035 1.96674 A2 1.92728 0.00000 0.00016 0.00000 0.00016 1.92744 A3 1.89534 -0.00009 -0.00031 0.00000 -0.00031 1.89503 A4 1.91746 -0.00007 -0.00126 0.00000 -0.00126 1.91620 A5 1.89051 0.00001 0.00056 0.00000 0.00056 1.89107 A6 1.86348 0.00006 0.00053 0.00000 0.00053 1.86400 A7 1.98287 -0.00018 -0.00145 0.00000 -0.00145 1.98141 A8 1.89817 0.00005 -0.00056 0.00000 -0.00056 1.89760 A9 1.91994 0.00007 0.00159 0.00000 0.00159 1.92153 A10 1.90295 0.00004 0.00078 0.00000 0.00078 1.90373 A11 1.90323 0.00005 -0.00071 0.00000 -0.00071 1.90251 A12 1.85208 -0.00002 0.00049 0.00000 0.00049 1.85257 A13 1.98190 0.00003 0.00023 0.00000 0.00023 1.98213 A14 1.94045 -0.00003 -0.00163 0.00000 -0.00163 1.93883 A15 1.93267 0.00002 0.00210 0.00000 0.00210 1.93477 A16 1.87828 0.00002 -0.00256 0.00000 -0.00256 1.87573 A17 1.89040 -0.00005 0.00187 0.00000 0.00187 1.89227 A18 1.83307 0.00001 -0.00009 0.00000 -0.00009 1.83298 A19 2.02933 -0.00002 -0.00006 0.00000 -0.00006 2.02927 A20 2.13436 0.00004 0.00045 0.00000 0.00045 2.13481 A21 2.11949 -0.00002 -0.00040 0.00000 -0.00040 2.11910 A22 1.91923 0.00002 0.00022 0.00000 0.00023 1.91946 A23 1.92785 -0.00000 0.00843 0.00000 0.00844 1.93629 A24 1.92123 -0.00001 -0.00867 0.00000 -0.00867 1.91256 A25 1.91676 -0.00001 0.00458 0.00000 0.00458 1.92134 A26 1.91285 -0.00001 -0.00598 0.00000 -0.00598 1.90687 A27 1.86521 0.00002 0.00123 0.00000 0.00123 1.86644 A28 2.15502 -0.00006 -0.00081 0.00000 -0.00081 2.15420 A29 2.06299 0.00013 0.00121 0.00000 0.00121 2.06420 A30 2.06515 -0.00007 -0.00039 0.00000 -0.00039 2.06476 A31 2.10726 0.00005 0.00034 0.00000 0.00034 2.10761 A32 2.10530 -0.00001 -0.00021 0.00000 -0.00021 2.10509 A33 2.07062 -0.00003 -0.00013 0.00000 -0.00013 2.07048 A34 2.10083 -0.00002 -0.00010 0.00000 -0.00010 2.10073 A35 2.08516 0.00002 0.00024 0.00000 0.00024 2.08541 A36 2.09719 -0.00000 -0.00014 0.00000 -0.00014 2.09705 A37 2.08394 -0.00002 -0.00022 0.00000 -0.00022 2.08371 A38 2.09992 0.00000 -0.00005 0.00000 -0.00005 2.09987 A39 2.09933 0.00002 0.00028 0.00000 0.00028 2.09960 A40 2.09741 0.00004 0.00027 0.00000 0.00027 2.09769 A41 2.09568 0.00001 0.00030 0.00000 0.00030 2.09598 A42 2.09007 -0.00005 -0.00057 0.00000 -0.00057 2.08951 A43 2.11176 0.00002 0.00009 0.00000 0.00009 2.11186 A44 2.07943 0.00005 0.00069 0.00000 0.00069 2.08012 A45 2.09200 -0.00007 -0.00079 0.00000 -0.00079 2.09121 A46 2.12412 -0.00001 -0.00040 0.00000 -0.00040 2.12372 A47 2.08884 0.00003 0.00046 0.00000 0.00046 2.08930 A48 2.07013 -0.00002 -0.00003 0.00000 -0.00003 2.07010 A49 2.10375 0.00001 0.00010 0.00000 0.00010 2.10385 A50 2.08322 -0.00002 -0.00021 0.00000 -0.00021 2.08301 A51 2.09622 0.00001 0.00011 0.00000 0.00011 2.09633 A52 2.10244 -0.00001 -0.00012 0.00000 -0.00012 2.10232 A53 2.08548 0.00001 0.00010 0.00000 0.00010 2.08558 A54 2.09526 0.00000 0.00002 0.00000 0.00002 2.09528 A55 2.08304 -0.00001 -0.00005 0.00000 -0.00005 2.08299 A56 2.10083 0.00003 0.00029 0.00000 0.00029 2.10112 A57 2.09930 -0.00002 -0.00023 0.00000 -0.00023 2.09906 A58 2.09743 0.00003 0.00023 0.00000 0.00023 2.09766 A59 2.09681 -0.00002 -0.00005 0.00000 -0.00005 2.09676 A60 2.08892 -0.00001 -0.00017 0.00000 -0.00017 2.08875 A61 2.10956 0.00000 -0.00012 0.00000 -0.00012 2.10944 A62 2.09236 0.00004 0.00065 0.00000 0.00065 2.09301 A63 2.08115 -0.00004 -0.00053 0.00000 -0.00053 2.08062 A64 1.87695 0.00002 0.00046 0.00000 0.00046 1.87742 D1 -3.08126 -0.00000 0.00043 0.00000 0.00043 -3.08083 D2 -0.95862 -0.00003 0.00005 0.00000 0.00005 -0.95857 D3 1.06289 0.00001 0.00119 0.00000 0.00119 1.06409 D4 1.05067 0.00002 0.00169 0.00000 0.00169 1.05236 D5 -3.10988 -0.00000 0.00131 0.00000 0.00131 -3.10857 D6 -1.08837 0.00004 0.00246 0.00000 0.00246 -1.08591 D7 -0.98703 0.00000 0.00114 0.00000 0.00114 -0.98589 D8 1.13561 -0.00003 0.00076 0.00000 0.00076 1.13637 D9 -3.12607 0.00002 0.00191 0.00000 0.00191 -3.12416 D10 -0.14456 -0.00003 -0.00881 0.00000 -0.00881 -0.15336 D11 2.98905 -0.00002 -0.00700 0.00000 -0.00700 2.98205 D12 2.01216 -0.00002 -0.00928 0.00000 -0.00928 2.00289 D13 -1.13741 -0.00001 -0.00747 0.00000 -0.00747 -1.14488 D14 -2.24157 0.00002 -0.00902 0.00000 -0.00902 -2.25059 D15 0.89204 0.00003 -0.00721 0.00000 -0.00721 0.88483 D16 -1.98677 0.00003 -0.00576 0.00000 -0.00576 -1.99253 D17 1.13986 0.00005 -0.00325 0.00000 -0.00325 1.13661 D18 2.11699 -0.00003 -0.00544 0.00000 -0.00544 2.11155 D19 -1.03957 -0.00001 -0.00292 0.00000 -0.00292 -1.04249 D20 0.07060 -0.00004 -0.00574 0.00000 -0.00574 0.06486 D21 -3.08596 -0.00002 -0.00322 0.00000 -0.00322 -3.08918 D22 -1.33903 -0.00001 0.00115 0.00000 0.00115 -1.33788 D23 0.80181 0.00005 0.00173 0.00000 0.00173 0.80354 D24 2.86592 0.00000 0.00083 0.00000 0.00083 2.86675 D25 3.06991 -0.00002 0.01217 0.00000 0.01217 3.08208 D26 -1.09210 0.00001 0.00778 0.00000 0.00778 -1.08432 D27 0.93874 0.00001 0.00797 0.00000 0.00797 0.94671 D28 0.94993 0.00001 0.01331 0.00000 0.01331 0.96324 D29 3.07111 0.00003 0.00892 0.00000 0.00892 3.08003 D30 -1.18124 0.00003 0.00910 0.00000 0.00910 -1.17213 D31 -1.06506 -0.00002 0.01269 0.00000 0.01269 -1.05236 D32 1.05612 0.00000 0.00830 0.00000 0.00830 1.06442 D33 3.08696 0.00001 0.00849 0.00000 0.00849 3.09545 D34 -3.11878 -0.00003 0.03603 0.00000 0.03603 -3.08275 D35 0.02188 -0.00002 0.03202 0.00000 0.03202 0.05390 D36 1.00888 -0.00002 0.03982 0.00000 0.03982 1.04870 D37 -2.13364 -0.00001 0.03581 0.00000 0.03582 -2.09783 D38 -0.96433 -0.00002 0.04029 0.00000 0.04029 -0.92404 D39 2.17633 -0.00001 0.03628 0.00000 0.03628 2.21262 D40 -3.10310 0.00000 0.09207 0.00000 0.09207 -3.01103 D41 -0.98477 -0.00000 0.10355 0.00000 0.10355 -0.88122 D42 1.07092 0.00002 0.10483 0.00000 0.10483 1.17575 D43 0.03942 -0.00001 0.09604 0.00000 0.09604 0.13546 D44 2.15775 -0.00001 0.10752 0.00000 0.10752 2.26526 D45 -2.06975 0.00001 0.10879 0.00000 0.10879 -1.96096 D46 3.13322 0.00000 0.00107 0.00000 0.00107 3.13429 D47 -0.00551 0.00000 0.00148 0.00000 0.00148 -0.00403 D48 -0.00038 -0.00001 -0.00074 0.00000 -0.00074 -0.00112 D49 -3.13911 -0.00001 -0.00033 0.00000 -0.00033 -3.13944 D50 -3.13023 0.00000 -0.00086 0.00000 -0.00086 -3.13109 D51 0.01211 0.00000 -0.00051 0.00000 -0.00051 0.01161 D52 0.00380 0.00001 0.00085 0.00000 0.00085 0.00465 D53 -3.13705 0.00001 0.00120 0.00000 0.00120 -3.13584 D54 -0.00213 0.00000 0.00009 0.00000 0.00009 -0.00204 D55 -3.14032 -0.00001 -0.00053 0.00000 -0.00053 -3.14085 D56 3.13666 -0.00000 -0.00031 0.00000 -0.00031 3.13634 D57 -0.00153 -0.00001 -0.00094 0.00000 -0.00094 -0.00247 D58 0.00125 0.00001 0.00047 0.00000 0.00047 0.00172 D59 -3.14051 -0.00000 -0.00034 0.00000 -0.00034 -3.14085 D60 3.13942 0.00002 0.00110 0.00000 0.00110 3.14051 D61 -0.00234 0.00000 0.00028 0.00000 0.00028 -0.00205 D62 0.00214 -0.00001 -0.00036 0.00000 -0.00036 0.00177 D63 3.13761 0.00001 0.00078 0.00000 0.00078 3.13839 D64 -3.13929 0.00001 0.00045 0.00000 0.00045 -3.13884 D65 -0.00382 0.00002 0.00159 0.00000 0.00159 -0.00222 D66 -0.00472 -0.00000 -0.00031 0.00000 -0.00031 -0.00503 D67 3.13612 -0.00000 -0.00066 0.00000 -0.00066 3.13546 D68 -3.14021 -0.00002 -0.00145 0.00000 -0.00145 3.14152 D69 0.00062 -0.00002 -0.00180 0.00000 -0.00180 -0.00118 D70 3.12305 0.00002 0.00278 0.00000 0.00278 3.12583 D71 -0.02155 0.00003 0.00374 0.00000 0.00374 -0.01780 D72 -0.00373 0.00000 0.00029 0.00000 0.00029 -0.00344 D73 3.13485 0.00001 0.00125 0.00000 0.00125 3.13611 D74 -3.12075 -0.00003 -0.00300 0.00000 -0.00300 -3.12375 D75 0.03732 -0.00002 -0.00320 0.00000 -0.00320 0.03412 D76 0.00634 -0.00001 -0.00056 0.00000 -0.00056 0.00577 D77 -3.11878 -0.00001 -0.00076 0.00000 -0.00076 -3.11954 D78 -0.00140 0.00000 0.00029 0.00000 0.00029 -0.00111 D79 3.13950 0.00000 0.00024 0.00000 0.00024 3.13974 D80 -3.13996 -0.00001 -0.00068 0.00000 -0.00068 -3.14064 D81 0.00094 -0.00001 -0.00073 0.00000 -0.00073 0.00021 D82 0.00399 -0.00001 -0.00060 0.00000 -0.00060 0.00339 D83 3.14095 -0.00001 -0.00061 0.00000 -0.00061 3.14034 D84 -3.13691 -0.00001 -0.00054 0.00000 -0.00054 -3.13745 D85 0.00005 -0.00001 -0.00056 0.00000 -0.00056 -0.00051 D86 -0.00140 0.00000 0.00032 0.00000 0.00032 -0.00108 D87 3.13268 0.00001 0.00081 0.00000 0.00081 3.13349 D88 -3.13837 0.00000 0.00033 0.00000 0.00033 -3.13804 D89 -0.00428 0.00001 0.00082 0.00000 0.00082 -0.00346 D90 -0.00381 0.00000 0.00026 0.00000 0.00026 -0.00355 D91 3.12141 0.00000 0.00047 0.00000 0.00047 3.12188 D92 -3.13793 -0.00000 -0.00022 0.00000 -0.00022 -3.13816 D93 -0.01271 -0.00000 -0.00001 0.00000 -0.00001 -0.01273 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.210823 0.001800 NO RMS Displacement 0.035171 0.001200 NO Predicted change in Energy=-5.511933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022357 0.009002 0.004399 2 6 0 0.007725 0.035589 1.549066 3 6 0 1.398959 0.015653 2.171078 4 6 0 1.388498 0.124396 3.684857 5 6 0 2.742769 0.190322 4.361968 6 1 0 2.621647 0.132932 5.442084 7 1 0 3.393220 -0.616067 4.013854 8 1 0 3.236472 1.132172 4.103720 9 8 0 0.359639 0.162401 4.324726 10 1 0 1.934024 -0.904825 1.910994 11 1 0 2.016691 0.825833 1.770332 12 1 0 -0.518626 0.935064 1.879651 13 1 0 -0.565272 -0.809559 1.933079 14 6 0 -1.386039 0.115741 -0.604036 15 6 0 -2.556579 0.046706 0.151285 16 6 0 -3.805831 0.158875 -0.457726 17 6 0 -3.903349 0.344034 -1.829731 18 6 0 -2.740975 0.414865 -2.594321 19 6 0 -1.498585 0.298938 -1.987536 20 1 0 -0.598983 0.349174 -2.588470 21 1 0 -2.803939 0.556245 -3.666983 22 1 0 -4.874531 0.431790 -2.302069 23 1 0 -4.701986 0.102983 0.149060 24 1 0 -2.513103 -0.092097 1.223080 25 6 0 0.711860 -1.263268 -0.502620 26 6 0 1.916216 -1.213849 -1.202839 27 6 0 2.531797 -2.386356 -1.636527 28 6 0 1.954429 -3.622547 -1.376023 29 6 0 0.750226 -3.680056 -0.679639 30 6 0 0.135487 -2.511077 -0.249868 31 1 0 -0.810946 -2.573167 0.274799 32 1 0 0.284675 -4.637265 -0.475979 33 1 0 2.433459 -4.533488 -1.714775 34 1 0 3.467187 -2.328085 -2.181131 35 1 0 2.369916 -0.254868 -1.409357 36 8 0 0.806584 1.124487 -0.467109 37 1 0 0.266757 1.918301 -0.377474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544965 0.000000 3 C 2.567017 1.524083 0.000000 4 C 3.927522 2.544804 1.517715 0.000000 5 C 5.140226 3.926427 2.576108 1.515544 0.000000 6 H 6.028274 4.690166 3.494023 2.146759 1.088400 7 H 5.275335 4.238091 2.787825 2.162275 1.092947 8 H 5.328835 4.260700 2.891050 2.146175 1.094311 9 O 4.336187 2.800753 2.395813 1.212200 2.383585 10 H 2.850377 2.173936 1.096001 2.122141 2.803692 11 H 2.786233 2.170113 1.094798 2.133553 2.765437 12 H 2.160283 1.093338 2.146480 2.748286 4.165721 13 H 2.176042 1.090901 2.143787 2.785357 4.224026 14 C 1.537910 2.566096 3.932873 5.108105 6.458623 15 C 2.583391 2.920542 4.441487 5.296772 6.770049 16 C 3.858893 4.311105 5.832750 6.644038 8.131089 17 C 4.345970 5.177636 6.650473 7.646082 9.084694 18 C 3.814980 4.986668 6.325145 7.520970 8.860690 19 C 2.522922 3.853035 5.076425 6.367241 7.636562 20 H 2.687889 4.193523 5.172650 6.584469 7.713697 21 H 4.665455 5.948420 7.213844 8.474230 9.765445 22 H 5.429370 6.230941 7.716145 8.669677 10.123781 23 H 4.727492 4.913851 6.427886 7.042466 8.554566 24 H 2.814953 2.545023 4.026728 4.618409 6.128341 25 C 1.533347 2.528290 3.042434 4.463005 5.468247 26 C 2.557242 3.574411 3.628023 5.094993 5.798445 27 C 3.837664 4.731253 4.642286 5.994007 6.531900 28 C 4.338964 5.072254 5.111455 6.322370 6.934262 29 C 3.821891 4.395958 4.712293 5.824952 6.660919 30 C 2.535399 3.120576 3.720445 4.898757 5.946807 31 H 2.726740 3.016552 3.896350 4.872668 6.080354 32 H 4.678394 5.100300 5.467923 6.419064 7.263164 33 H 5.422470 6.116642 6.071633 7.207208 7.703042 34 H 4.701635 5.609742 5.358396 6.689202 7.048355 35 H 2.753064 3.796917 3.719604 5.201734 5.800466 36 O 1.442788 2.426693 2.922406 4.310177 5.285969 37 H 1.962392 2.706152 3.375955 4.580276 5.619507 6 7 8 9 10 6 H 0.000000 7 H 1.787782 0.000000 8 H 1.779806 1.757551 0.000000 9 O 2.523101 3.147264 3.043923 0.000000 10 H 3.744111 2.575783 3.264013 3.073071 0.000000 11 H 3.785215 3.001217 2.650738 3.116231 1.738332 12 H 4.816187 4.718407 4.368763 2.710489 3.066213 13 H 4.832997 4.476240 4.789077 2.742288 2.501208 14 C 7.253786 6.685938 6.675605 5.228983 4.288326 15 C 7.403648 7.124522 7.096437 5.092673 4.916045 16 C 8.724730 8.510106 8.446783 6.342161 6.299859 17 C 9.772381 9.397298 9.316869 7.488886 7.044686 18 C 9.665454 9.075194 9.006007 7.586222 6.625334 19 C 8.497242 7.796389 7.760055 6.581512 5.332015 20 H 8.654999 7.775607 7.753013 6.981843 5.313550 21 H 10.610903 9.938529 9.859111 8.604113 7.463031 22 H 10.782110 10.456796 10.359200 8.448876 8.117441 23 H 9.036183 8.999224 8.928476 6.561994 6.939504 24 H 6.649533 6.553443 6.546337 4.235283 4.572820 25 C 6.398138 5.292174 5.773229 5.045777 2.729047 26 C 6.816631 5.454610 5.950333 5.905165 3.129180 27 C 7.514094 5.983542 6.769567 6.837468 3.890651 28 C 7.812515 6.337178 7.367400 7.026218 4.265080 29 C 7.450945 6.196961 7.226305 6.321448 3.976765 30 C 6.750563 5.690626 6.468625 5.303268 3.237917 31 H 6.768050 5.956995 6.691171 5.025486 3.604907 32 H 7.952338 6.781717 7.935562 6.788901 4.727483 33 H 8.545848 7.006035 8.160847 7.926391 5.153914 34 H 8.055120 6.427622 7.178159 7.627946 4.595840 35 H 6.867023 5.530718 5.750549 6.090570 3.411330 36 O 6.260687 5.458869 5.176572 4.907857 3.323341 37 H 6.526891 5.956640 5.433075 5.020209 3.998362 11 12 13 14 15 11 H 0.000000 12 H 2.540022 0.000000 13 H 3.060641 1.746065 0.000000 14 C 4.209563 2.755430 2.822550 0.000000 15 C 4.913567 2.815969 2.805937 1.394790 0.000000 16 C 6.269836 4.107496 4.141864 2.424595 1.394313 17 C 6.945463 5.056203 5.160647 2.809146 2.413840 18 C 6.469503 5.022536 5.170130 2.426224 2.776310 19 C 5.172654 4.039816 4.179840 1.400107 2.399485 20 H 5.105693 4.507086 4.667783 2.147540 3.380817 21 H 7.271557 6.010932 6.183667 3.403840 3.860050 22 H 8.014278 6.059205 6.168236 3.892657 3.397078 23 H 6.949220 4.603022 4.596506 3.400415 2.146147 24 H 4.654150 2.337538 2.193831 2.156808 1.081619 25 C 3.351602 3.467271 2.787390 2.512594 3.581384 26 C 3.606957 4.477502 4.019354 3.609884 4.840304 27 C 4.710645 5.718427 4.981988 4.761929 5.916725 28 C 5.448992 6.122681 5.021150 5.072424 6.012094 29 C 5.282928 5.427640 4.098363 4.356308 5.051153 30 C 4.330716 4.103486 2.855080 3.056247 3.735023 31 H 4.667478 3.868939 2.433220 2.886748 3.150592 32 H 6.155585 6.102879 4.601879 5.039717 5.514142 33 H 6.406402 7.179120 6.013889 6.118630 7.025727 34 H 5.259772 6.559329 5.957631 5.658032 6.882264 35 H 3.376848 4.536208 4.482732 3.859156 5.176572 36 O 2.561190 2.701730 3.373933 2.417418 3.585371 37 H 2.978057 2.584220 3.670443 2.456072 3.428364 16 17 18 19 20 16 C 0.000000 17 C 1.387873 0.000000 18 C 2.400935 1.393100 0.000000 19 C 2.771881 2.410358 1.387501 0.000000 20 H 3.854888 3.390361 2.143007 1.083018 0.000000 21 H 3.385412 2.151564 1.083769 2.142591 2.463311 22 H 2.149000 1.083511 2.153545 3.393168 4.285926 23 H 1.083701 2.147450 3.386588 3.855544 4.938554 24 H 2.135239 3.382699 3.857653 3.389721 4.287947 25 C 4.736459 5.064070 4.371888 3.087318 2.944325 26 C 5.931390 6.057007 5.126242 3.816430 3.269440 27 C 6.930606 6.993101 6.047010 4.855717 4.265103 28 C 6.951476 7.088948 6.311241 5.260732 4.874886 29 C 5.961904 6.258736 5.711643 4.753961 4.658186 30 C 4.765064 5.192285 4.725635 3.685901 3.766901 31 H 4.119465 4.743635 4.570033 3.720215 4.096745 32 H 6.303613 6.647220 6.258270 5.461769 5.487080 33 H 7.907413 7.997411 7.213499 6.236001 5.813729 34 H 7.877303 7.847835 6.799689 5.621176 4.885426 35 H 6.262319 6.315794 5.289034 3.950480 3.251082 36 O 4.712416 4.964807 4.196875 2.882192 2.660244 37 H 4.437116 4.687980 4.027553 2.886359 2.846080 21 22 23 24 25 21 H 0.000000 22 H 2.483109 0.000000 23 H 4.286048 2.479096 0.000000 24 H 4.941421 4.275216 2.445973 0.000000 25 C 5.068003 6.108928 5.621482 3.840581 0.000000 26 C 5.611158 7.073236 6.882026 5.173226 1.393995 27 C 6.422751 7.952269 7.855746 6.236344 2.420587 28 C 6.734453 7.995617 7.779030 6.259253 2.805888 29 C 6.285106 7.153841 6.687656 5.209904 2.423566 30 C 5.452097 6.162164 5.513039 3.877636 1.397540 31 H 5.413214 5.672983 4.724171 3.154724 2.153870 32 H 6.833344 7.459713 6.908503 5.601152 3.401037 33 H 7.559552 8.854694 8.711218 7.268109 3.889417 34 H 7.060746 8.787252 8.836022 7.235479 3.397509 35 H 5.702942 7.331469 7.250415 5.549782 2.142006 36 O 4.857773 6.010155 5.636264 3.918818 2.389896 37 H 4.701621 5.687409 5.316110 3.785643 3.214990 26 27 28 29 30 26 C 0.000000 27 C 1.393484 0.000000 28 C 2.415219 1.389023 0.000000 29 C 2.777670 2.400685 1.392251 0.000000 30 C 2.400406 2.771404 2.410838 1.388927 0.000000 31 H 3.386529 3.855126 3.387286 2.138554 1.083913 32 H 3.861351 3.385708 2.151234 1.083727 2.143375 33 H 3.398474 2.150807 1.083530 2.152470 3.393637 34 H 2.145715 1.083948 2.147619 3.385880 3.855320 35 H 1.080804 2.149663 3.393376 3.858471 3.380468 36 O 2.690798 4.082880 4.967696 4.809571 3.703361 37 H 3.634874 5.024509 5.877613 5.627313 4.433160 31 32 33 34 35 31 H 0.000000 32 H 2.454496 0.000000 33 H 4.281054 2.482470 0.000000 34 H 4.939037 4.285818 2.479896 0.000000 35 H 4.281212 4.942148 4.289978 2.469387 0.000000 36 O 4.103593 5.785347 6.017979 4.683688 2.287893 37 H 4.664783 6.556331 6.936033 5.614956 3.195422 36 37 36 O 0.000000 37 H 0.964152 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.172611 -0.226846 0.554434 2 6 0 0.950259 -1.092580 -0.059231 3 6 0 2.351152 -0.644140 0.339808 4 6 0 3.451309 -1.542283 -0.195404 5 6 0 4.864568 -1.198291 0.230322 6 1 0 5.577180 -1.817723 -0.311066 7 1 0 5.078450 -0.140690 0.056348 8 1 0 4.976975 -1.373794 1.304603 9 8 0 3.221752 -2.487274 -0.919093 10 1 0 2.555366 0.372883 -0.013998 11 1 0 2.447700 -0.590401 1.429015 12 1 0 0.804434 -2.129953 0.253785 13 1 0 0.872994 -1.090362 -1.147390 14 6 0 -1.578213 -0.746696 0.209174 15 6 0 -1.815392 -1.766255 -0.712610 16 6 0 -3.113661 -2.200597 -0.977096 17 6 0 -4.193277 -1.624155 -0.322622 18 6 0 -3.968502 -0.605223 0.600407 19 6 0 -2.676391 -0.171132 0.859583 20 1 0 -2.509016 0.625333 1.574116 21 1 0 -4.803444 -0.145036 1.115825 22 1 0 -5.201766 -1.962772 -0.528257 23 1 0 -3.274204 -2.994781 -1.696752 24 1 0 -0.994395 -2.238437 -1.235017 25 6 0 -0.032585 1.231316 0.101323 26 6 0 0.268659 2.252011 1.001686 27 6 0 0.408880 3.566502 0.560948 28 6 0 0.251668 3.878879 -0.783333 29 6 0 -0.052003 2.865432 -1.688359 30 6 0 -0.194405 1.555757 -1.248370 31 1 0 -0.449106 0.782175 -1.963608 32 1 0 -0.184843 3.095963 -2.738917 33 1 0 0.359804 4.901548 -1.124643 34 1 0 0.641592 4.347186 1.276016 35 1 0 0.391301 2.015327 2.049100 36 8 0 -0.025739 -0.233452 1.989712 37 1 0 -0.353859 -1.080861 2.311929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4349033 0.2901476 0.2066979 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9136068415 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.00D-06 NBF= 621 NBsUse= 618 1.00D-06 EigRej= 8.79D-07 NBFU= 618 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000850 0.000099 -0.001149 Ang= -0.16 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) = -809.336677207 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0042 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 -0.000048874 -0.000101881 0.000050091 2 6 0.000073393 0.000020808 -0.000058598 3 6 -0.000039391 -0.000006394 -0.000002291 4 6 0.000014174 -0.000021178 0.000030129 5 6 -0.000011690 0.000063632 0.000012985 6 1 -0.000000953 -0.000003934 -0.000002778 7 1 -0.000007876 -0.000020770 0.000002823 8 1 0.000017615 -0.000020481 -0.000012893 9 8 -0.000003187 -0.000012716 -0.000006143 10 1 0.000008967 0.000009049 0.000003637 11 1 -0.000008158 0.000002095 -0.000010192 12 1 -0.000013545 0.000004420 0.000008811 13 1 -0.000013175 -0.000012541 -0.000009510 14 6 -0.000064662 -0.000015965 0.000080320 15 6 0.000044713 0.000010436 -0.000002398 16 6 -0.000015890 -0.000007766 -0.000028188 17 6 -0.000002575 -0.000020111 0.000013683 18 6 0.000006215 0.000025511 -0.000011221 19 6 0.000007879 0.000006188 -0.000022359 20 1 0.000007613 0.000005022 0.000012641 21 1 -0.000007479 -0.000018127 -0.000003160 22 1 0.000001227 0.000009707 -0.000000387 23 1 0.000004644 0.000009129 0.000003418 24 1 0.000003162 -0.000006751 0.000008554 25 6 0.000018528 0.000062216 -0.000044475 26 6 -0.000007276 -0.000016459 0.000031380 27 6 -0.000013185 0.000000308 0.000006884 28 6 0.000004516 0.000005195 -0.000008666 29 6 -0.000011367 -0.000009329 0.000018649 30 6 0.000004801 -0.000030710 0.000004485 31 1 -0.000004667 0.000011800 -0.000001877 32 1 0.000000164 0.000003458 -0.000004762 33 1 0.000008088 0.000004702 -0.000000909 34 1 0.000002870 0.000002175 -0.000002534 35 1 -0.000000214 0.000009598 -0.000014381 36 8 0.000039790 0.000051103 -0.000046328 37 1 0.000005805 0.000008560 0.000005558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101881 RMS 0.000024806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084634 RMS 0.000013646 Search for a local minimum. Step number 17 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.21D-05 DEPred=-5.51D-06 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.9816D-01 8.0898D-01 Trust test= 2.20D+00 RLast= 2.70D-01 DXMaxT set to 5.98D-01 ITU= 1 1 1 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00010 0.00169 0.00258 0.00351 0.00444 Eigenvalues --- 0.00526 0.00676 0.01439 0.01640 0.02026 Eigenvalues --- 0.02116 0.02156 0.02169 0.02180 0.02187 Eigenvalues --- 0.02197 0.02204 0.02210 0.02212 0.02218 Eigenvalues --- 0.02223 0.02233 0.02262 0.02285 0.02533 Eigenvalues --- 0.02888 0.03709 0.04137 0.04798 0.05268 Eigenvalues --- 0.05372 0.06908 0.07330 0.07849 0.08497 Eigenvalues --- 0.09682 0.10057 0.12298 0.13223 0.15816 Eigenvalues --- 0.15954 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16032 Eigenvalues --- 0.16059 0.16193 0.16854 0.18428 0.18836 Eigenvalues --- 0.21836 0.21998 0.22005 0.22014 0.22225 Eigenvalues --- 0.23049 0.23622 0.23913 0.24935 0.25086 Eigenvalues --- 0.25350 0.26512 0.28476 0.29909 0.30527 Eigenvalues --- 0.30741 0.31083 0.33036 0.34155 0.34309 Eigenvalues --- 0.34396 0.34467 0.34788 0.34997 0.35154 Eigenvalues --- 0.35486 0.35516 0.35522 0.35553 0.35553 Eigenvalues --- 0.35572 0.35582 0.35605 0.36066 0.36144 Eigenvalues --- 0.40812 0.42434 0.42943 0.43089 0.43361 Eigenvalues --- 0.46320 0.46530 0.46849 0.46977 0.47094 Eigenvalues --- 0.47442 0.47583 0.48548 0.55297 0.99003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.21495206D-05. 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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00385 -0.75318 3.00000 -1.24297 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03288605 RMS(Int)= 0.00180599 Iteration 2 RMS(Cart)= 0.00190914 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91956 -0.00004 -0.00083 0.00050 -0.00033 2.91923 R2 2.90623 -0.00001 -0.00037 0.00029 -0.00008 2.90615 R3 2.89761 -0.00003 -0.00069 0.00029 -0.00039 2.89721 R4 2.72647 0.00008 0.00168 -0.00055 0.00114 2.72761 R5 2.88010 -0.00002 -0.00046 0.00023 -0.00023 2.87987 R6 2.06611 0.00001 -0.00003 -0.00020 -0.00023 2.06588 R7 2.06150 0.00001 0.00040 0.00004 0.00044 2.06194 R8 2.86807 0.00002 0.00062 0.00003 0.00065 2.86872 R9 2.07114 -0.00000 -0.00017 -0.00016 -0.00033 2.07081 R10 2.06887 0.00000 0.00007 0.00008 0.00014 2.06901 R11 2.86396 -0.00000 -0.00019 0.00001 -0.00018 2.86378 R12 2.29073 -0.00000 0.00001 0.00001 0.00002 2.29075 R13 2.05678 -0.00000 -0.00010 -0.00006 -0.00016 2.05662 R14 2.06537 0.00001 0.00059 0.00035 0.00093 2.06630 R15 2.06795 -0.00001 -0.00050 -0.00031 -0.00081 2.06714 R16 2.63577 -0.00004 -0.00062 0.00011 -0.00051 2.63526 R17 2.64582 0.00002 0.00048 0.00005 0.00053 2.64635 R18 2.63487 0.00002 0.00039 -0.00001 0.00038 2.63525 R19 2.04396 0.00001 0.00008 -0.00005 0.00003 2.04399 R20 2.62270 -0.00000 -0.00027 -0.00007 -0.00034 2.62236 R21 2.04790 -0.00000 -0.00002 0.00002 -0.00001 2.04789 R22 2.63258 0.00000 0.00032 0.00000 0.00032 2.63290 R23 2.04754 -0.00000 0.00000 0.00000 0.00001 2.04755 R24 2.62200 0.00000 -0.00029 -0.00001 -0.00030 2.62169 R25 2.04803 0.00000 0.00001 -0.00001 -0.00000 2.04803 R26 2.04661 0.00000 0.00000 -0.00004 -0.00004 2.04657 R27 2.63427 -0.00002 -0.00032 0.00011 -0.00021 2.63406 R28 2.64097 0.00002 0.00031 -0.00009 0.00021 2.64118 R29 2.63330 -0.00001 0.00003 0.00007 0.00011 2.63341 R30 2.04242 0.00001 0.00010 -0.00005 0.00005 2.04247 R31 2.62487 -0.00000 -0.00011 -0.00002 -0.00013 2.62474 R32 2.04837 0.00000 0.00003 -0.00002 0.00002 2.04838 R33 2.63097 0.00001 0.00020 -0.00002 0.00018 2.63115 R34 2.04757 0.00000 0.00000 0.00000 0.00000 2.04758 R35 2.62469 -0.00000 -0.00016 0.00003 -0.00013 2.62456 R36 2.04795 -0.00000 -0.00004 0.00001 -0.00002 2.04792 R37 2.04830 0.00000 0.00006 -0.00003 0.00003 2.04833 R38 1.82198 0.00000 -0.00001 0.00000 -0.00001 1.82198 A1 1.96674 -0.00003 -0.00039 0.00030 -0.00009 1.96666 A2 1.92744 0.00000 -0.00017 0.00003 -0.00014 1.92730 A3 1.89503 0.00002 0.00025 -0.00012 0.00013 1.89516 A4 1.91620 0.00002 0.00107 -0.00021 0.00086 1.91705 A5 1.89107 0.00000 -0.00047 0.00010 -0.00037 1.89070 A6 1.86400 -0.00002 -0.00031 -0.00012 -0.00043 1.86358 A7 1.98141 0.00006 0.00135 -0.00059 0.00076 1.98217 A8 1.89760 -0.00001 0.00027 0.00029 0.00056 1.89816 A9 1.92153 -0.00003 -0.00124 0.00009 -0.00114 1.92039 A10 1.90373 -0.00002 -0.00066 0.00009 -0.00057 1.90315 A11 1.90251 -0.00001 0.00058 0.00003 0.00061 1.90312 A12 1.85257 0.00001 -0.00042 0.00014 -0.00028 1.85229 A13 1.98213 -0.00000 -0.00026 0.00015 -0.00011 1.98202 A14 1.93883 0.00001 0.00112 0.00011 0.00123 1.94006 A15 1.93477 -0.00001 -0.00131 -0.00051 -0.00182 1.93295 A16 1.87573 -0.00000 0.00131 0.00126 0.00257 1.87829 A17 1.89227 0.00001 -0.00084 -0.00108 -0.00192 1.89035 A18 1.83298 -0.00000 0.00004 0.00007 0.00011 1.83309 A19 2.02927 0.00001 0.00010 -0.00014 -0.00004 2.02923 A20 2.13481 -0.00001 -0.00035 -0.00003 -0.00038 2.13443 A21 2.11910 0.00000 0.00026 0.00017 0.00043 2.11952 A22 1.91946 -0.00000 -0.00011 -0.00013 -0.00026 1.91919 A23 1.93629 -0.00003 -0.00472 -0.00305 -0.00779 1.92850 A24 1.91256 0.00003 0.00484 0.00325 0.00808 1.92064 A25 1.92134 -0.00000 -0.00250 -0.00171 -0.00424 1.91711 A26 1.90687 0.00001 0.00342 0.00216 0.00555 1.91242 A27 1.86644 -0.00000 -0.00077 -0.00041 -0.00117 1.86527 A28 2.15420 0.00003 0.00073 -0.00026 0.00047 2.15467 A29 2.06420 -0.00005 -0.00112 0.00051 -0.00060 2.06360 A30 2.06476 0.00002 0.00038 -0.00025 0.00012 2.06489 A31 2.10761 -0.00002 -0.00033 0.00020 -0.00013 2.10747 A32 2.10509 0.00001 0.00017 -0.00001 0.00016 2.10524 A33 2.07048 0.00001 0.00017 -0.00019 -0.00002 2.07046 A34 2.10073 0.00001 0.00009 -0.00004 0.00005 2.10078 A35 2.08541 -0.00001 -0.00020 0.00006 -0.00014 2.08526 A36 2.09705 -0.00000 0.00011 -0.00002 0.00009 2.09714 A37 2.08371 0.00000 0.00019 -0.00006 0.00013 2.08384 A38 2.09987 0.00000 0.00003 0.00002 0.00005 2.09992 A39 2.09960 -0.00001 -0.00022 0.00004 -0.00017 2.09943 A40 2.09769 -0.00001 -0.00024 0.00007 -0.00017 2.09752 A41 2.09598 0.00000 -0.00019 -0.00004 -0.00022 2.09576 A42 2.08951 0.00001 0.00042 -0.00004 0.00039 2.08989 A43 2.11186 0.00000 -0.00008 0.00008 -0.00000 2.11185 A44 2.08012 -0.00001 -0.00050 0.00002 -0.00048 2.07964 A45 2.09121 0.00001 0.00058 -0.00010 0.00048 2.09169 A46 2.12372 0.00001 0.00047 -0.00026 0.00021 2.12393 A47 2.08930 -0.00001 -0.00052 0.00031 -0.00021 2.08909 A48 2.07010 0.00000 0.00003 -0.00004 -0.00001 2.07009 A49 2.10385 -0.00000 -0.00011 0.00009 -0.00002 2.10382 A50 2.08301 0.00000 0.00016 -0.00003 0.00013 2.08314 A51 2.09633 -0.00000 -0.00005 -0.00006 -0.00011 2.09622 A52 2.10232 0.00001 0.00013 -0.00008 0.00005 2.10237 A53 2.08558 -0.00001 -0.00010 0.00007 -0.00003 2.08555 A54 2.09528 -0.00000 -0.00003 0.00001 -0.00002 2.09527 A55 2.08299 0.00000 0.00006 -0.00005 0.00001 2.08300 A56 2.10112 -0.00001 -0.00026 0.00011 -0.00014 2.10098 A57 2.09906 0.00001 0.00020 -0.00007 0.00013 2.09919 A58 2.09766 -0.00001 -0.00024 0.00015 -0.00009 2.09757 A59 2.09676 0.00001 0.00007 -0.00007 -0.00001 2.09675 A60 2.08875 0.00001 0.00017 -0.00007 0.00010 2.08885 A61 2.10944 0.00000 0.00013 -0.00007 0.00006 2.10950 A62 2.09301 -0.00001 -0.00056 0.00015 -0.00041 2.09260 A63 2.08062 0.00001 0.00043 -0.00009 0.00034 2.08097 A64 1.87742 0.00001 -0.00021 -0.00020 -0.00040 1.87701 D1 -3.08083 0.00000 -0.00020 -0.00025 -0.00045 -3.08128 D2 -0.95857 0.00001 0.00005 -0.00033 -0.00027 -0.95885 D3 1.06409 -0.00000 -0.00098 0.00006 -0.00092 1.06317 D4 1.05236 -0.00001 -0.00118 -0.00022 -0.00140 1.05096 D5 -3.10857 0.00000 -0.00093 -0.00029 -0.00122 -3.10979 D6 -1.08591 -0.00001 -0.00196 0.00010 -0.00187 -1.08778 D7 -0.98589 0.00000 -0.00086 -0.00001 -0.00088 -0.98676 D8 1.13637 0.00001 -0.00061 -0.00009 -0.00070 1.13567 D9 -3.12416 -0.00001 -0.00164 0.00030 -0.00135 -3.12550 D10 -0.15336 0.00001 0.00823 -0.00293 0.00531 -0.14806 D11 2.98205 0.00000 0.00682 -0.00289 0.00393 2.98598 D12 2.00289 0.00001 0.00853 -0.00283 0.00570 2.00859 D13 -1.14488 0.00000 0.00712 -0.00280 0.00432 -1.14056 D14 -2.25059 -0.00000 0.00848 -0.00303 0.00545 -2.24514 D15 0.88483 -0.00001 0.00707 -0.00300 0.00407 0.88890 D16 -1.99253 -0.00001 0.00511 -0.00170 0.00341 -1.98912 D17 1.13661 -0.00002 0.00296 -0.00116 0.00180 1.13841 D18 2.11155 0.00001 0.00497 -0.00196 0.00301 2.11457 D19 -1.04249 0.00000 0.00282 -0.00142 0.00140 -1.04109 D20 0.06486 0.00001 0.00514 -0.00190 0.00324 0.06810 D21 -3.08918 -0.00000 0.00299 -0.00136 0.00163 -3.08755 D22 -1.33788 0.00001 -0.00253 0.00472 0.00219 -1.33569 D23 0.80354 -0.00001 -0.00314 0.00508 0.00194 0.80548 D24 2.86675 0.00001 -0.00230 0.00482 0.00252 2.86927 D25 3.08208 0.00000 -0.00674 -0.00435 -0.01109 3.07099 D26 -1.08432 0.00001 -0.00439 -0.00251 -0.00689 -1.09121 D27 0.94671 0.00000 -0.00446 -0.00266 -0.00713 0.93958 D28 0.96324 -0.00001 -0.00751 -0.00439 -0.01190 0.95134 D29 3.08003 -0.00001 -0.00516 -0.00255 -0.00771 3.07232 D30 -1.17213 -0.00001 -0.00524 -0.00270 -0.00794 -1.18007 D31 -1.05236 -0.00000 -0.00697 -0.00462 -0.01159 -1.06395 D32 1.06442 0.00000 -0.00462 -0.00278 -0.00740 1.05703 D33 3.09545 -0.00000 -0.00469 -0.00293 -0.00763 3.08782 D34 -3.08275 0.00000 -0.01804 -0.01711 -0.03514 -3.11789 D35 0.05390 0.00000 -0.01583 -0.01579 -0.03162 0.02228 D36 1.04870 -0.00000 -0.02025 -0.01827 -0.03852 1.01019 D37 -2.09783 -0.00001 -0.01804 -0.01696 -0.03500 -2.13283 D38 -0.92404 -0.00001 -0.02053 -0.01846 -0.03899 -0.96303 D39 2.21262 -0.00001 -0.01832 -0.01714 -0.03547 2.17715 D40 -3.01103 -0.00000 -0.05118 -0.03504 -0.08622 -3.09724 D41 -0.88122 -0.00002 -0.05756 -0.03933 -0.09686 -0.97808 D42 1.17575 -0.00002 -0.05836 -0.03966 -0.09804 1.07771 D43 0.13546 0.00000 -0.05336 -0.03634 -0.08970 0.04575 D44 2.26526 -0.00002 -0.05974 -0.04063 -0.10035 2.16492 D45 -1.96096 -0.00002 -0.06054 -0.04096 -0.10152 -2.06248 D46 3.13429 -0.00000 -0.00121 0.00030 -0.00091 3.13338 D47 -0.00403 -0.00000 -0.00185 0.00108 -0.00077 -0.00480 D48 -0.00112 0.00000 0.00021 0.00026 0.00047 -0.00065 D49 -3.13944 0.00000 -0.00044 0.00105 0.00061 -3.13883 D50 -3.13109 -0.00000 0.00095 -0.00023 0.00071 -3.13038 D51 0.01161 0.00000 0.00059 -0.00010 0.00050 0.01210 D52 0.00465 -0.00000 -0.00039 -0.00020 -0.00059 0.00406 D53 -3.13584 -0.00000 -0.00074 -0.00007 -0.00081 -3.13665 D54 -0.00204 0.00000 0.00012 -0.00011 0.00001 -0.00203 D55 -3.14085 0.00001 0.00060 -0.00028 0.00031 -3.14054 D56 3.13634 0.00000 0.00076 -0.00089 -0.00013 3.13622 D57 -0.00247 0.00001 0.00123 -0.00105 0.00018 -0.00229 D58 0.00172 -0.00000 -0.00028 -0.00010 -0.00038 0.00134 D59 -3.14085 0.00000 0.00032 -0.00019 0.00014 -3.14071 D60 3.14051 -0.00001 -0.00076 0.00007 -0.00069 3.13983 D61 -0.00205 -0.00000 -0.00015 -0.00002 -0.00017 -0.00222 D62 0.00177 0.00000 0.00010 0.00015 0.00026 0.00203 D63 3.13839 -0.00001 -0.00092 0.00066 -0.00027 3.13813 D64 -3.13884 -0.00000 -0.00050 0.00024 -0.00026 -3.13910 D65 -0.00222 -0.00001 -0.00153 0.00075 -0.00078 -0.00301 D66 -0.00503 0.00000 0.00024 -0.00000 0.00023 -0.00479 D67 3.13546 0.00000 0.00059 -0.00014 0.00045 3.13591 D68 3.14152 0.00001 0.00126 -0.00050 0.00076 -3.14091 D69 -0.00118 0.00001 0.00162 -0.00064 0.00097 -0.00021 D70 3.12583 -0.00001 -0.00242 0.00076 -0.00166 3.12417 D71 -0.01780 -0.00001 -0.00321 0.00092 -0.00229 -0.02009 D72 -0.00344 0.00000 -0.00029 0.00022 -0.00007 -0.00351 D73 3.13611 -0.00000 -0.00107 0.00038 -0.00069 3.13541 D74 -3.12375 0.00001 0.00260 -0.00088 0.00172 -3.12203 D75 0.03412 0.00001 0.00265 -0.00061 0.00204 0.03616 D76 0.00577 0.00000 0.00052 -0.00036 0.00016 0.00593 D77 -3.11954 0.00000 0.00057 -0.00009 0.00048 -3.11907 D78 -0.00111 -0.00000 -0.00022 0.00007 -0.00015 -0.00126 D79 3.13974 -0.00000 -0.00016 -0.00006 -0.00021 3.13953 D80 -3.14064 0.00000 0.00058 -0.00009 0.00048 -3.14016 D81 0.00021 0.00000 0.00063 -0.00022 0.00042 0.00063 D82 0.00339 0.00000 0.00050 -0.00023 0.00027 0.00366 D83 3.14034 0.00000 0.00054 -0.00027 0.00027 3.14061 D84 -3.13745 0.00000 0.00044 -0.00010 0.00034 -3.13712 D85 -0.00051 0.00000 0.00049 -0.00015 0.00034 -0.00017 D86 -0.00108 0.00000 -0.00027 0.00009 -0.00018 -0.00126 D87 3.13349 -0.00000 -0.00064 0.00016 -0.00048 3.13301 D88 -3.13804 -0.00000 -0.00031 0.00014 -0.00018 -3.13821 D89 -0.00346 -0.00000 -0.00069 0.00021 -0.00048 -0.00394 D90 -0.00355 -0.00000 -0.00024 0.00020 -0.00004 -0.00359 D91 3.12188 -0.00000 -0.00030 -0.00006 -0.00036 3.12152 D92 -3.13816 0.00000 0.00013 0.00013 0.00027 -3.13789 D93 -0.01273 0.00000 0.00007 -0.00013 -0.00006 -0.01278 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.200790 0.001800 NO RMS Displacement 0.033025 0.001200 NO Predicted change in Energy=-6.064808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019557 0.011494 0.003641 2 6 0 0.006316 0.037542 1.548153 3 6 0 1.397599 0.020714 2.169853 4 6 0 1.387705 0.144361 3.682837 5 6 0 2.741870 0.166421 4.362786 6 1 0 2.614687 0.212122 5.442677 7 1 0 3.319551 -0.722320 4.094392 8 1 0 3.317179 1.033129 4.024535 9 8 0 0.359149 0.223117 4.319489 10 1 0 1.933167 -0.900972 1.915890 11 1 0 2.014181 0.828700 1.762751 12 1 0 -0.521844 0.935315 1.880073 13 1 0 -0.565075 -0.809368 1.931335 14 6 0 -1.389722 0.114479 -0.603287 15 6 0 -2.559289 0.048132 0.153280 16 6 0 -3.809248 0.157840 -0.455191 17 6 0 -3.907998 0.337759 -1.827623 18 6 0 -2.746257 0.406338 -2.593689 19 6 0 -1.503475 0.293036 -1.987579 20 1 0 -0.604095 0.341823 -2.588925 21 1 0 -2.810578 0.543406 -3.666829 22 1 0 -4.879588 0.423721 -2.299457 23 1 0 -4.704788 0.104398 0.152717 24 1 0 -2.514915 -0.086481 1.225587 25 6 0 0.713281 -1.257911 -0.504166 26 6 0 1.918754 -1.204412 -1.201936 27 6 0 2.539040 -2.374874 -1.634624 28 6 0 1.965365 -3.612969 -1.375365 29 6 0 0.759827 -3.674615 -0.681461 30 6 0 0.140432 -2.507756 -0.252839 31 1 0 -0.807075 -2.572600 0.269591 32 1 0 0.296905 -4.633380 -0.479197 33 1 0 2.448316 -4.522184 -1.713191 34 1 0 3.475215 -2.313407 -2.177545 35 1 0 2.369530 -0.243918 -1.407961 36 8 0 0.800014 1.130071 -0.468632 37 1 0 0.258153 1.922181 -0.376272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544788 0.000000 3 C 2.567403 1.523962 0.000000 4 C 3.927590 2.544900 1.518060 0.000000 5 C 5.141705 3.927088 2.576286 1.515447 0.000000 6 H 6.029764 4.690563 3.497044 2.146419 1.088315 7 H 5.306852 4.247145 2.819547 2.156976 1.093440 8 H 5.299588 4.252701 2.854753 2.151636 1.093882 9 O 4.334357 2.799863 2.395888 1.212211 2.383788 10 H 2.855029 2.174579 1.095826 2.124230 2.789378 11 H 2.782232 2.168756 1.094873 2.132492 2.779987 12 H 2.160453 1.093215 2.145862 2.742615 4.172156 13 H 2.175227 1.091134 2.144298 2.791184 4.219004 14 C 1.537867 2.565840 3.932970 5.107430 6.460234 15 C 2.583444 2.920293 4.441202 5.295827 6.770245 16 C 3.858975 4.311194 5.832745 6.643175 8.132043 17 C 4.345764 5.177629 6.650540 7.645065 9.086872 18 C 3.814676 4.986735 6.325470 7.520176 8.863951 19 C 2.522667 3.853070 5.076872 6.366682 7.639772 20 H 2.686905 4.192923 5.172606 6.583407 7.717028 21 H 4.665292 5.948683 7.214486 8.473630 9.769673 22 H 5.429163 6.230995 7.716231 8.668612 10.126119 23 H 4.727609 4.913880 6.427672 7.041435 8.554603 24 H 2.815369 2.544806 4.026275 4.617554 6.126970 25 C 1.533138 2.527848 3.041965 4.466789 5.461787 26 C 2.557107 3.572515 3.625120 5.095312 5.789890 27 C 3.837507 4.729113 4.638509 5.995624 6.516766 28 C 4.338728 5.070608 5.108285 6.327450 6.914703 29 C 3.821618 4.395346 4.710859 5.833172 6.642776 30 C 2.535156 3.120914 3.720627 4.907032 5.934871 31 H 2.726094 3.018140 3.898314 4.883562 6.070542 32 H 4.678131 5.100206 5.467136 6.429555 7.242978 33 H 5.422233 6.114804 6.067945 7.212396 7.680278 34 H 4.701522 5.607232 5.353922 6.688976 7.033013 35 H 2.753222 3.795077 3.716911 5.199131 5.797286 36 O 1.443389 2.427138 2.923933 4.307168 5.295472 37 H 1.962648 2.705309 3.375895 4.573062 5.631182 6 7 8 9 10 6 H 0.000000 7 H 1.785466 0.000000 8 H 1.782884 1.756841 0.000000 9 O 2.519746 3.115846 3.081080 0.000000 10 H 3.760542 2.588406 3.178462 3.085190 0.000000 11 H 3.779237 3.089693 2.618255 3.105281 1.738327 12 H 4.801351 4.733632 4.398451 2.689633 3.065992 13 H 4.846013 4.447101 4.779976 2.761068 2.499969 14 C 7.252482 6.704153 6.664500 5.225330 4.291734 15 C 7.400989 7.119460 7.105611 5.089715 4.918308 16 C 8.720936 8.502538 8.462862 6.338562 6.302256 17 C 9.768237 9.403801 9.323865 7.483894 7.047520 18 C 9.662329 9.099358 8.997722 7.580841 6.628904 19 C 8.495557 7.828339 7.741573 6.576729 5.336031 20 H 8.653554 7.822667 7.719594 6.976254 5.317480 21 H 10.607843 9.970812 9.846131 8.598316 7.467000 22 H 10.777270 10.460429 10.370691 8.443640 8.120196 23 H 9.031610 8.978322 8.955750 6.558929 6.941325 24 H 6.647241 6.532635 6.565131 4.234185 4.574423 25 C 6.414147 5.312836 5.704233 5.058310 2.733532 26 C 6.829478 5.499612 5.854757 5.912389 3.132590 27 C 7.535679 6.013464 6.651771 6.852221 3.891737 28 C 7.844656 6.333080 7.250693 7.051726 4.264777 29 C 7.486807 6.170656 7.130869 6.353137 3.976940 30 C 6.779275 5.673886 6.397305 5.330262 3.240222 31 H 6.798819 5.922978 6.641562 5.057449 3.607432 32 H 7.994973 6.734277 7.843149 6.827652 4.727014 33 H 8.581828 6.994714 8.033550 7.954604 5.152551 34 H 8.073821 6.472478 7.049119 7.639062 4.596639 35 H 6.870175 5.604221 5.660468 6.087975 3.416155 36 O 6.251339 5.531781 5.151122 4.893162 3.330933 37 H 6.506744 6.029293 5.432785 4.994717 4.003732 11 12 13 14 15 11 H 0.000000 12 H 2.540975 0.000000 13 H 3.060106 1.745971 0.000000 14 C 4.206519 2.755733 2.820965 0.000000 15 C 4.910836 2.814266 2.806007 1.394519 0.000000 16 C 6.267507 4.106696 4.141939 2.424442 1.394514 17 C 6.942910 5.056691 5.159534 2.809015 2.413892 18 C 6.466740 5.024179 5.168301 2.426329 2.776528 19 C 5.169701 4.041640 4.177772 1.400388 2.399583 20 H 5.101911 4.508984 4.664710 2.147476 3.380640 21 H 7.269115 6.013320 6.181563 3.404130 3.860269 22 H 8.011840 6.059714 6.167263 3.892530 3.397171 23 H 6.947040 4.601218 4.597355 3.400192 2.146237 24 H 4.651753 2.333399 2.196024 2.156670 1.081634 25 C 3.344428 3.467041 2.786944 2.513145 3.584369 26 C 3.596111 4.475905 4.017818 3.611629 4.843382 27 C 4.698991 5.716594 4.980201 4.764000 5.921192 28 C 5.438619 6.121353 5.019718 5.074108 6.017716 29 C 5.275170 5.427300 4.097769 4.357052 5.056893 30 C 4.324983 4.103981 2.855325 3.056190 3.739785 31 H 4.664531 3.870462 2.434943 2.884750 3.154682 32 H 6.148958 6.103021 4.601820 5.040066 5.520365 33 H 6.395514 7.177582 6.012329 6.120544 7.031899 34 H 5.247226 6.557052 5.955584 5.660435 6.886570 35 H 3.366035 4.534512 4.481355 3.861078 5.178419 36 O 2.558143 2.702158 3.374128 2.417541 3.583614 37 H 2.975694 2.583291 3.669348 2.456586 3.424976 16 17 18 19 20 16 C 0.000000 17 C 1.387692 0.000000 18 C 2.401015 1.393270 0.000000 19 C 2.771837 2.410252 1.387341 0.000000 20 H 3.854824 3.390482 2.143138 1.082996 0.000000 21 H 3.385353 2.151581 1.083768 2.142682 2.463956 22 H 2.148868 1.083515 2.153596 3.393005 4.286063 23 H 1.083698 2.147342 3.386703 3.855497 4.938487 24 H 2.135417 3.382714 3.857883 3.389909 4.287794 25 C 4.739200 5.064970 4.370839 3.085443 2.939532 26 C 5.934928 6.059770 5.127750 3.817229 3.267927 27 C 6.935882 6.997136 6.048910 4.856361 4.262679 28 C 6.957864 7.092896 6.311777 5.259708 4.869829 29 C 5.967860 6.261103 5.709940 4.750866 4.650857 30 C 4.769311 5.192945 4.722764 3.681873 3.759218 31 H 4.122336 4.741752 4.564304 3.713712 4.087319 32 H 6.310060 6.649186 6.255451 5.457669 5.478631 33 H 7.914688 8.002178 7.214513 6.235245 5.808846 34 H 7.882700 7.852576 6.802713 5.622898 4.884696 35 H 6.264701 6.318371 5.291508 3.952777 3.252724 36 O 4.710702 4.963868 4.197105 2.883382 2.662423 37 H 4.434284 4.687603 4.030036 2.890286 2.852513 21 22 23 24 25 21 H 0.000000 22 H 2.482908 0.000000 23 H 4.285988 2.479048 0.000000 24 H 4.941651 4.275269 2.446023 0.000000 25 C 5.066040 6.109921 5.625198 3.845198 0.000000 26 C 5.612232 7.076215 6.886173 5.176878 1.393883 27 C 6.423755 7.956769 7.862214 6.241795 2.420524 28 C 6.733193 8.000137 7.787476 6.266895 2.805886 29 C 6.281076 7.156624 6.696178 5.218761 2.423645 30 C 5.447328 6.163019 5.519419 3.885767 1.397653 31 H 5.405453 5.671271 4.729920 3.164085 2.153738 32 H 6.827632 7.462151 6.918293 5.611320 3.401144 33 H 7.558629 8.860240 8.720881 7.276368 3.889417 34 H 7.063324 8.792580 8.842418 7.240315 3.397432 35 H 5.705777 7.334182 7.252794 5.551411 2.142005 36 O 4.858911 6.009054 5.633909 3.916521 2.389821 37 H 4.705942 5.686862 5.311774 3.780289 3.215040 26 27 28 29 30 26 C 0.000000 27 C 1.393540 0.000000 28 C 2.415243 1.388955 0.000000 29 C 2.777752 2.400717 1.392345 0.000000 30 C 2.400400 2.771336 2.410796 1.388857 0.000000 31 H 3.386366 3.855076 3.387428 2.138718 1.083931 32 H 3.861420 3.385709 2.151305 1.083715 2.143361 33 H 3.398445 2.150661 1.083531 2.152634 3.393652 34 H 2.145752 1.083958 2.147557 3.385925 3.855261 35 H 1.080830 2.149671 3.393363 3.858578 3.380554 36 O 2.690562 4.082694 4.967558 4.809565 3.703431 37 H 3.635230 5.024995 5.877979 5.627516 4.433219 31 32 33 34 35 31 H 0.000000 32 H 2.454846 0.000000 33 H 4.281339 2.482675 0.000000 34 H 4.938994 4.285827 2.479686 0.000000 35 H 4.281093 4.942241 4.289864 2.469328 0.000000 36 O 4.103350 5.785378 6.017791 4.683441 2.287699 37 H 4.664215 6.556483 6.936425 5.615538 3.195978 36 37 36 O 0.000000 37 H 0.964148 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.173852 -0.225941 0.552438 2 6 0 0.947923 -1.092342 -0.061845 3 6 0 2.349664 -0.646475 0.336631 4 6 0 3.447281 -1.554946 -0.187223 5 6 0 4.865146 -1.185884 0.200116 6 1 0 5.568377 -1.874522 -0.264290 7 1 0 5.091480 -0.161136 -0.106926 8 1 0 4.978758 -1.223959 1.287416 9 8 0 3.211964 -2.524250 -0.876084 10 1 0 2.559072 0.367592 -0.022050 11 1 0 2.442887 -0.587222 1.425918 12 1 0 0.801486 -2.129840 0.250042 13 1 0 0.869218 -1.089003 -1.150132 14 6 0 -1.579944 -0.743855 0.206452 15 6 0 -1.818292 -1.766196 -0.711529 16 6 0 -3.117455 -2.198785 -0.975561 17 6 0 -4.196297 -1.617639 -0.324362 18 6 0 -3.970305 -0.595870 0.595485 19 6 0 -2.677627 -0.163737 0.854250 20 1 0 -2.508594 0.634498 1.566381 21 1 0 -4.804992 -0.132014 1.108017 22 1 0 -5.205330 -1.954935 -0.529518 23 1 0 -3.278911 -2.995546 -1.692153 24 1 0 -0.997857 -2.242240 -1.231338 25 6 0 -0.031069 1.232486 0.101757 26 6 0 0.275204 2.250784 1.002966 27 6 0 0.419734 3.565363 0.563708 28 6 0 0.262033 3.880084 -0.779898 29 6 0 -0.046838 2.868963 -1.685909 30 6 0 -0.193619 1.559355 -1.247379 31 1 0 -0.452637 0.787444 -1.962899 32 1 0 -0.180557 3.101466 -2.735909 33 1 0 0.373805 4.902804 -1.119884 34 1 0 0.656152 4.344261 1.279523 35 1 0 0.397852 2.012488 2.050041 36 8 0 -0.027598 -0.234455 1.988372 37 1 0 -0.355266 -1.082685 2.308873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4346581 0.2904954 0.2064679 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8764596263 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.83D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000708 -0.000060 0.000937 Ang= 0.13 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) = -809.336666252 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0042 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 0.000120512 0.000150504 -0.000083065 2 6 -0.000095863 -0.000033519 0.000051873 3 6 0.000033367 -0.000074240 0.000019782 4 6 -0.000027913 0.000051642 -0.000089203 5 6 0.000020117 -0.000031318 -0.000017264 6 1 0.000015405 0.000002309 0.000014844 7 1 -0.000019865 -0.000007221 0.000015446 8 1 -0.000014593 0.000010990 0.000013265 9 8 0.000027306 0.000003629 0.000020213 10 1 0.000020647 0.000020258 -0.000023870 11 1 -0.000008643 0.000033149 0.000024422 12 1 0.000001278 0.000015400 -0.000011691 13 1 0.000027334 0.000032213 -0.000006641 14 6 0.000083141 0.000038209 -0.000186848 15 6 -0.000125676 0.000016839 0.000022500 16 6 0.000058743 -0.000023801 0.000101562 17 6 0.000027527 0.000028155 -0.000095740 18 6 -0.000091546 -0.000023603 0.000025284 19 6 0.000056563 -0.000035459 0.000153297 20 1 -0.000007074 -0.000001107 -0.000033055 21 1 0.000019940 0.000011382 0.000000559 22 1 -0.000002003 -0.000004308 0.000004079 23 1 -0.000001413 -0.000006004 -0.000003822 24 1 0.000000999 -0.000010483 -0.000004564 25 6 -0.000015245 -0.000069354 0.000042020 26 6 0.000035083 -0.000017407 -0.000057976 27 6 -0.000009125 0.000046701 -0.000001842 28 6 -0.000027999 -0.000019937 0.000024783 29 6 0.000035662 -0.000021551 -0.000027706 30 6 -0.000011532 0.000075085 -0.000021573 31 1 0.000006297 -0.000022213 0.000006323 32 1 -0.000000049 -0.000005743 0.000005211 33 1 -0.000011349 -0.000004284 -0.000001295 34 1 -0.000001319 0.000002619 0.000003986 35 1 -0.000000143 -0.000006016 0.000018977 36 8 -0.000121812 -0.000149572 0.000095473 37 1 0.000003243 0.000028057 0.000002257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186848 RMS 0.000050455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189864 RMS 0.000024315 Search for a local minimum. Step number 18 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= 1.10D-05 DEPred=-6.06D-06 R=-1.81D+00 Trust test=-1.81D+00 RLast= 2.52D-01 DXMaxT set to 2.99D-01 ITU= -1 1 1 1 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00007 0.00188 0.00249 0.00352 0.00435 Eigenvalues --- 0.00501 0.00686 0.01435 0.01620 0.02018 Eigenvalues --- 0.02062 0.02155 0.02169 0.02180 0.02189 Eigenvalues --- 0.02195 0.02202 0.02207 0.02212 0.02217 Eigenvalues --- 0.02223 0.02232 0.02254 0.02284 0.02580 Eigenvalues --- 0.02880 0.03702 0.04221 0.04723 0.05268 Eigenvalues --- 0.05367 0.06910 0.07316 0.07886 0.08523 Eigenvalues --- 0.09659 0.10111 0.12139 0.13117 0.15391 Eigenvalues --- 0.15929 0.15988 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16009 0.16031 Eigenvalues --- 0.16053 0.16191 0.16907 0.17792 0.18557 Eigenvalues --- 0.21381 0.21986 0.22005 0.22043 0.22136 Eigenvalues --- 0.22191 0.23658 0.23957 0.24972 0.25157 Eigenvalues --- 0.25354 0.26417 0.28184 0.29816 0.30560 Eigenvalues --- 0.30772 0.31423 0.32968 0.34145 0.34309 Eigenvalues --- 0.34409 0.34471 0.34752 0.34996 0.35151 Eigenvalues --- 0.35492 0.35515 0.35523 0.35552 0.35553 Eigenvalues --- 0.35573 0.35582 0.35617 0.36007 0.36233 Eigenvalues --- 0.39078 0.42350 0.42636 0.43133 0.43555 Eigenvalues --- 0.46097 0.46395 0.46789 0.46879 0.47071 Eigenvalues --- 0.47471 0.47580 0.50018 0.55447 0.99017 Eigenvalue 1 is 7.09D-05 Eigenvector: D45 D44 D42 D41 D43 1 -0.39571 -0.39203 -0.38192 -0.37824 -0.35099 D40 D38 D36 D39 D37 1 -0.33720 -0.17250 -0.17059 -0.15859 -0.15667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.91784580D-06. 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. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 1 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 0.94180 0.00000 0.01245 0.00000 0.00000 En-DIIS coefs: 0.04575 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02144793 RMS(Int)= 0.00073136 Iteration 2 RMS(Cart)= 0.00077946 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91923 0.00001 -0.00001 0.00061 0.00060 2.91983 R2 2.90615 -0.00001 -0.00001 0.00007 0.00006 2.90620 R3 2.89721 0.00004 -0.00000 0.00034 0.00034 2.89755 R4 2.72761 -0.00019 -0.00000 -0.00095 -0.00095 2.72666 R5 2.87987 0.00003 -0.00000 0.00035 0.00035 2.88022 R6 2.06588 0.00001 0.00001 -0.00027 -0.00026 2.06562 R7 2.06194 -0.00004 -0.00001 0.00002 0.00001 2.06195 R8 2.86872 -0.00004 -0.00002 -0.00002 -0.00003 2.86869 R9 2.07081 -0.00000 0.00001 -0.00027 -0.00025 2.07056 R10 2.06901 0.00001 -0.00001 0.00015 0.00014 2.06916 R11 2.86378 0.00001 0.00000 0.00002 0.00002 2.86380 R12 2.29075 -0.00001 -0.00000 0.00000 -0.00000 2.29075 R13 2.05662 0.00001 0.00001 -0.00004 -0.00003 2.05658 R14 2.06630 -0.00001 -0.00003 0.00053 0.00049 2.06680 R15 2.06714 -0.00000 0.00003 -0.00052 -0.00049 2.06665 R16 2.63526 0.00009 0.00001 0.00029 0.00030 2.63556 R17 2.64635 -0.00011 -0.00002 -0.00024 -0.00025 2.64610 R18 2.63525 -0.00006 -0.00001 -0.00018 -0.00019 2.63506 R19 2.04399 -0.00000 0.00000 -0.00004 -0.00004 2.04395 R20 2.62236 0.00006 0.00001 0.00009 0.00010 2.62246 R21 2.04789 -0.00000 -0.00000 0.00001 0.00001 2.04790 R22 2.63290 -0.00005 -0.00001 -0.00009 -0.00011 2.63279 R23 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R24 2.62169 0.00004 0.00001 0.00007 0.00008 2.62178 R25 2.04803 0.00000 0.00000 -0.00001 -0.00001 2.04802 R26 2.04657 0.00001 0.00000 0.00001 0.00001 2.04658 R27 2.63406 0.00003 0.00000 0.00016 0.00016 2.63422 R28 2.64118 -0.00003 -0.00000 -0.00017 -0.00017 2.64101 R29 2.63341 -0.00003 -0.00001 -0.00000 -0.00001 2.63340 R30 2.04247 -0.00001 0.00000 -0.00007 -0.00007 2.04240 R31 2.62474 0.00003 0.00000 0.00006 0.00006 2.62480 R32 2.04838 -0.00000 0.00000 -0.00002 -0.00002 2.04836 R33 2.63115 -0.00004 -0.00000 -0.00010 -0.00010 2.63105 R34 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R35 2.62456 0.00002 0.00000 0.00007 0.00007 2.62463 R36 2.04792 0.00001 0.00000 0.00003 0.00003 2.04796 R37 2.04833 -0.00000 0.00000 -0.00001 -0.00001 2.04832 R38 1.82198 0.00002 -0.00000 0.00002 0.00002 1.82199 A1 1.96666 0.00002 -0.00000 0.00017 0.00017 1.96682 A2 1.92730 0.00002 -0.00000 0.00010 0.00010 1.92740 A3 1.89516 -0.00004 -0.00001 -0.00010 -0.00011 1.89505 A4 1.91705 -0.00004 0.00000 -0.00064 -0.00064 1.91641 A5 1.89070 0.00001 -0.00000 0.00020 0.00020 1.89090 A6 1.86358 0.00003 0.00002 0.00028 0.00030 1.86388 A7 1.98217 -0.00007 0.00000 -0.00101 -0.00100 1.98116 A8 1.89816 0.00002 -0.00003 0.00029 0.00027 1.89843 A9 1.92039 0.00003 0.00002 0.00022 0.00024 1.92063 A10 1.90315 0.00002 0.00000 -0.00006 -0.00006 1.90310 A11 1.90312 0.00002 -0.00001 0.00031 0.00030 1.90343 A12 1.85229 -0.00001 0.00001 0.00032 0.00033 1.85262 A13 1.98202 0.00001 -0.00001 0.00017 0.00016 1.98218 A14 1.94006 -0.00000 -0.00002 0.00059 0.00057 1.94063 A15 1.93295 0.00001 0.00005 -0.00112 -0.00107 1.93188 A16 1.87829 0.00001 -0.00010 0.00234 0.00224 1.88053 A17 1.89035 -0.00003 0.00008 -0.00209 -0.00201 1.88834 A18 1.83309 0.00000 -0.00000 0.00013 0.00013 1.83322 A19 2.02923 0.00001 0.00001 -0.00012 -0.00011 2.02912 A20 2.13443 0.00003 0.00001 0.00011 0.00012 2.13455 A21 2.11952 -0.00004 -0.00002 0.00001 -0.00001 2.11952 A22 1.91919 0.00002 0.00001 -0.00008 -0.00008 1.91911 A23 1.92850 -0.00001 0.00029 -0.00510 -0.00481 1.92369 A24 1.92064 -0.00001 -0.00031 0.00520 0.00489 1.92553 A25 1.91711 -0.00001 0.00016 -0.00291 -0.00276 1.91435 A26 1.91242 -0.00001 -0.00021 0.00332 0.00310 1.91552 A27 1.86527 0.00002 0.00004 -0.00038 -0.00033 1.86494 A28 2.15467 -0.00003 0.00000 -0.00047 -0.00047 2.15421 A29 2.06360 0.00003 -0.00001 0.00066 0.00065 2.06425 A30 2.06489 0.00000 0.00001 -0.00019 -0.00018 2.06471 A31 2.10747 0.00001 -0.00001 0.00020 0.00020 2.10767 A32 2.10524 -0.00000 -0.00001 -0.00007 -0.00008 2.10517 A33 2.07046 -0.00000 0.00001 -0.00013 -0.00012 2.07034 A34 2.10078 -0.00001 0.00000 -0.00009 -0.00009 2.10069 A35 2.08526 0.00001 0.00000 0.00010 0.00010 2.08536 A36 2.09714 0.00000 -0.00000 -0.00001 -0.00001 2.09713 A37 2.08384 -0.00001 -0.00000 -0.00010 -0.00010 2.08374 A38 2.09992 0.00000 -0.00000 0.00001 0.00001 2.09992 A39 2.09943 0.00001 0.00000 0.00009 0.00009 2.09952 A40 2.09752 0.00002 0.00000 0.00016 0.00016 2.09768 A41 2.09576 0.00001 0.00001 0.00008 0.00009 2.09584 A42 2.08989 -0.00003 -0.00001 -0.00023 -0.00024 2.08965 A43 2.11185 -0.00000 -0.00000 0.00001 0.00000 2.11186 A44 2.07964 0.00003 0.00002 0.00030 0.00031 2.07995 A45 2.09169 -0.00003 -0.00002 -0.00030 -0.00032 2.09137 A46 2.12393 0.00001 0.00001 -0.00016 -0.00015 2.12377 A47 2.08909 -0.00001 -0.00001 0.00020 0.00019 2.08928 A48 2.07009 -0.00000 0.00000 -0.00002 -0.00002 2.07007 A49 2.10382 -0.00000 -0.00000 0.00006 0.00006 2.10388 A50 2.08314 -0.00000 -0.00001 -0.00007 -0.00008 2.08306 A51 2.09622 0.00001 0.00001 0.00001 0.00002 2.09624 A52 2.10237 0.00000 0.00000 -0.00007 -0.00007 2.10230 A53 2.08555 -0.00000 -0.00000 0.00004 0.00004 2.08559 A54 2.09527 0.00000 -0.00000 0.00003 0.00003 2.09530 A55 2.08300 0.00000 0.00000 -0.00003 -0.00003 2.08297 A56 2.10098 0.00001 -0.00000 0.00018 0.00018 2.10116 A57 2.09919 -0.00001 -0.00000 -0.00015 -0.00015 2.09905 A58 2.09757 -0.00000 -0.00000 0.00013 0.00012 2.09769 A59 2.09675 0.00000 0.00000 -0.00006 -0.00005 2.09669 A60 2.08885 -0.00000 0.00000 -0.00007 -0.00007 2.08878 A61 2.10950 0.00001 0.00000 -0.00006 -0.00006 2.10944 A62 2.09260 0.00002 0.00000 0.00029 0.00029 2.09289 A63 2.08097 -0.00002 -0.00001 -0.00023 -0.00023 2.08074 A64 1.87701 0.00003 0.00002 0.00002 0.00004 1.87705 D1 -3.08128 -0.00000 0.00006 0.00058 0.00064 -3.08064 D2 -0.95885 -0.00001 0.00004 0.00005 0.00009 -0.95876 D3 1.06317 0.00000 0.00005 0.00072 0.00077 1.06394 D4 1.05096 0.00002 0.00006 0.00122 0.00128 1.05224 D5 -3.10979 0.00001 0.00005 0.00069 0.00073 -3.10906 D6 -1.08778 0.00003 0.00005 0.00136 0.00141 -1.08636 D7 -0.98676 -0.00000 0.00004 0.00088 0.00092 -0.98584 D8 1.13567 -0.00001 0.00003 0.00034 0.00037 1.13604 D9 -3.12550 0.00000 0.00004 0.00102 0.00106 -3.12445 D10 -0.14806 -0.00002 0.00017 -0.00099 -0.00082 -0.14887 D11 2.98598 -0.00001 0.00015 -0.00005 0.00010 2.98608 D12 2.00859 -0.00001 0.00017 -0.00121 -0.00105 2.00754 D13 -1.14056 0.00000 0.00014 -0.00027 -0.00013 -1.14069 D14 -2.24514 0.00001 0.00019 -0.00111 -0.00092 -2.24607 D15 0.88890 0.00002 0.00017 -0.00017 -0.00001 0.88889 D16 -1.98912 0.00001 -0.00002 -0.00135 -0.00138 -1.99050 D17 1.13841 0.00002 -0.00001 0.00022 0.00022 1.13863 D18 2.11457 -0.00001 -0.00002 -0.00119 -0.00121 2.11336 D19 -1.04109 0.00001 -0.00000 0.00039 0.00039 -1.04070 D20 0.06810 -0.00001 -0.00002 -0.00125 -0.00128 0.06683 D21 -3.08755 -0.00000 -0.00001 0.00033 0.00032 -3.08724 D22 -1.33569 0.00001 -0.00049 0.00280 0.00231 -1.33338 D23 0.80548 0.00002 -0.00051 0.00308 0.00257 0.80805 D24 2.86927 -0.00001 -0.00050 0.00258 0.00209 2.87136 D25 3.07099 -0.00001 0.00048 -0.00538 -0.00490 3.06609 D26 -1.09121 0.00001 0.00033 -0.00176 -0.00142 -1.09264 D27 0.93958 0.00001 0.00035 -0.00193 -0.00158 0.93800 D28 0.95134 -0.00000 0.00051 -0.00504 -0.00453 0.94681 D29 3.07232 0.00002 0.00036 -0.00142 -0.00105 3.07127 D30 -1.18007 0.00002 0.00038 -0.00159 -0.00121 -1.18128 D31 -1.06395 -0.00001 0.00051 -0.00556 -0.00506 -1.06901 D32 1.05703 0.00001 0.00036 -0.00194 -0.00158 1.05545 D33 3.08782 0.00001 0.00037 -0.00211 -0.00174 3.08608 D34 -3.11789 -0.00001 0.00144 -0.02969 -0.02825 3.13704 D35 0.02228 -0.00000 0.00130 -0.02729 -0.02599 -0.00371 D36 1.01019 -0.00002 0.00154 -0.03227 -0.03073 0.97946 D37 -2.13283 -0.00001 0.00140 -0.02987 -0.02847 -2.16129 D38 -0.96303 -0.00002 0.00155 -0.03257 -0.03101 -0.99404 D39 2.17715 -0.00001 0.00142 -0.03017 -0.02875 2.14840 D40 -3.09724 0.00000 0.00329 -0.05621 -0.05292 3.13303 D41 -0.97808 -0.00000 0.00370 -0.06324 -0.05954 -1.03762 D42 1.07771 0.00001 0.00374 -0.06362 -0.05988 1.01783 D43 0.04575 -0.00001 0.00343 -0.05859 -0.05516 -0.00940 D44 2.16492 -0.00001 0.00383 -0.06562 -0.06178 2.10314 D45 -2.06248 0.00000 0.00388 -0.06599 -0.06212 -2.12460 D46 3.13338 0.00001 -0.00002 0.00080 0.00078 3.13416 D47 -0.00480 -0.00000 -0.00009 0.00112 0.00103 -0.00377 D48 -0.00065 -0.00000 0.00001 -0.00015 -0.00014 -0.00079 D49 -3.13883 -0.00001 -0.00007 0.00017 0.00011 -3.13873 D50 -3.13038 -0.00000 0.00003 -0.00045 -0.00042 -3.13079 D51 0.01210 -0.00000 0.00004 -0.00044 -0.00040 0.01171 D52 0.00406 0.00001 0.00001 0.00044 0.00045 0.00451 D53 -3.13665 0.00000 0.00002 0.00045 0.00047 -3.13618 D54 -0.00203 -0.00000 -0.00002 -0.00025 -0.00027 -0.00230 D55 -3.14054 -0.00000 -0.00001 -0.00046 -0.00047 -3.14101 D56 3.13622 0.00000 0.00005 -0.00056 -0.00051 3.13570 D57 -0.00229 0.00000 0.00006 -0.00077 -0.00072 -0.00300 D58 0.00134 0.00001 0.00002 0.00035 0.00038 0.00172 D59 -3.14071 0.00000 0.00002 -0.00013 -0.00011 -3.14082 D60 3.13983 0.00001 0.00001 0.00057 0.00058 3.14041 D61 -0.00222 0.00000 0.00001 0.00008 0.00009 -0.00213 D62 0.00203 -0.00000 -0.00001 -0.00006 -0.00007 0.00196 D63 3.13813 0.00000 -0.00003 0.00057 0.00054 3.13867 D64 -3.13910 0.00000 -0.00000 0.00042 0.00042 -3.13868 D65 -0.00301 0.00001 -0.00002 0.00105 0.00103 -0.00198 D66 -0.00479 -0.00000 -0.00001 -0.00034 -0.00035 -0.00514 D67 3.13591 -0.00000 -0.00002 -0.00035 -0.00037 3.13554 D68 -3.14091 -0.00001 0.00001 -0.00097 -0.00096 3.14132 D69 -0.00021 -0.00001 0.00000 -0.00098 -0.00098 -0.00118 D70 3.12417 0.00001 0.00001 0.00142 0.00142 3.12559 D71 -0.02009 0.00002 0.00001 0.00197 0.00198 -0.01812 D72 -0.00351 -0.00000 -0.00001 -0.00015 -0.00015 -0.00366 D73 3.13541 0.00000 -0.00000 0.00040 0.00040 3.13581 D74 -3.12203 -0.00001 0.00000 -0.00146 -0.00145 -3.12349 D75 0.03616 -0.00001 -0.00002 -0.00150 -0.00152 0.03463 D76 0.00593 0.00000 0.00002 0.00007 0.00009 0.00602 D77 -3.11907 -0.00000 -0.00001 0.00003 0.00002 -3.11905 D78 -0.00126 0.00000 -0.00001 0.00019 0.00018 -0.00108 D79 3.13953 0.00000 0.00001 0.00020 0.00021 3.13974 D80 -3.14016 -0.00001 -0.00001 -0.00037 -0.00038 -3.14053 D81 0.00063 -0.00000 0.00000 -0.00035 -0.00035 0.00028 D82 0.00366 0.00000 0.00001 -0.00015 -0.00014 0.00352 D83 3.14061 -0.00000 0.00001 -0.00032 -0.00031 3.14030 D84 -3.13712 -0.00000 -0.00000 -0.00017 -0.00017 -3.13729 D85 -0.00017 -0.00000 -0.00000 -0.00034 -0.00034 -0.00051 D86 -0.00126 0.00000 0.00000 0.00008 0.00008 -0.00118 D87 3.13301 0.00000 0.00000 0.00017 0.00018 3.13318 D88 -3.13821 0.00000 0.00000 0.00025 0.00025 -3.13796 D89 -0.00394 0.00000 0.00000 0.00034 0.00035 -0.00360 D90 -0.00359 -0.00000 -0.00001 -0.00004 -0.00005 -0.00364 D91 3.12152 0.00000 0.00001 0.00001 0.00002 3.12154 D92 -3.13789 -0.00000 -0.00001 -0.00014 -0.00015 -3.13804 D93 -0.01278 0.00000 0.00001 -0.00009 -0.00008 -0.01286 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.139346 0.001800 NO RMS Displacement 0.021480 0.001200 NO Predicted change in Energy=-2.384156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018733 0.014732 0.003970 2 6 0 0.005006 0.041659 1.548781 3 6 0 1.396952 0.028821 2.169543 4 6 0 1.388401 0.160078 3.681876 5 6 0 2.741814 0.148140 4.363598 6 1 0 2.616884 0.256531 5.439253 7 1 0 3.266438 -0.786525 4.145986 8 1 0 3.367252 0.959391 3.980568 9 8 0 0.361491 0.267934 4.316917 10 1 0 1.934630 -0.891937 1.917260 11 1 0 2.010780 0.837594 1.759645 12 1 0 -0.525003 0.938333 1.880267 13 1 0 -0.564097 -0.806527 1.932560 14 6 0 -1.390504 0.114543 -0.603660 15 6 0 -2.560074 0.045287 0.152938 16 6 0 -3.810321 0.151165 -0.455392 17 6 0 -3.909621 0.330467 -1.827919 18 6 0 -2.748078 0.401789 -2.593933 19 6 0 -1.504893 0.291917 -1.987916 20 1 0 -0.605910 0.342547 -2.589717 21 1 0 -2.812606 0.538902 -3.667049 22 1 0 -4.881465 0.413366 -2.299778 23 1 0 -4.705708 0.095059 0.152513 24 1 0 -2.515320 -0.088447 1.225319 25 6 0 0.714378 -1.254132 -0.503104 26 6 0 1.919203 -1.199019 -1.202040 27 6 0 2.540571 -2.368587 -1.635569 28 6 0 1.968523 -3.607443 -1.376183 29 6 0 0.763738 -3.670633 -0.681220 30 6 0 0.143261 -2.504646 -0.251671 31 1 0 -0.803669 -2.571083 0.271589 32 1 0 0.302180 -4.630022 -0.478712 33 1 0 2.451969 -4.516096 -1.714808 34 1 0 3.476248 -2.305858 -2.179180 35 1 0 2.368791 -0.237956 -1.407804 36 8 0 0.797167 1.134022 -0.468420 37 1 0 0.254704 1.925570 -0.374688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545106 0.000000 3 C 2.566981 1.524147 0.000000 4 C 3.927354 2.545172 1.518043 0.000000 5 C 5.141918 3.927424 2.576193 1.515459 0.000000 6 H 6.029191 4.690826 3.497297 2.146356 1.088296 7 H 5.324086 4.250682 2.840087 2.153712 1.093701 8 H 5.283775 4.249767 2.833347 2.154987 1.093624 9 O 4.333948 2.800153 2.395949 1.212210 2.383793 10 H 2.855413 2.175046 1.095691 2.125788 2.778107 11 H 2.779882 2.168203 1.094950 2.131046 2.791117 12 H 2.160829 1.093077 2.145881 2.740911 4.178928 13 H 2.175687 1.091139 2.144687 2.794044 4.213121 14 C 1.537897 2.566274 3.932927 5.107858 6.461489 15 C 2.583287 2.920278 4.441286 5.296889 6.771282 16 C 3.858922 4.311081 5.832747 6.644078 8.133458 17 C 4.345972 5.177819 6.650594 7.645647 9.088989 18 C 3.814991 4.987107 6.325431 7.520283 8.866256 19 C 2.523069 3.853654 5.076848 6.366716 7.641788 20 H 2.687909 4.194152 5.173049 6.583575 7.719692 21 H 4.665578 5.949039 7.214317 8.473410 9.772184 22 H 5.429374 6.231145 7.716296 8.669231 10.128441 23 H 4.727459 4.913578 6.427695 7.042642 8.555796 24 H 2.814918 2.544327 4.026311 4.619034 6.127172 25 C 1.533317 2.528342 3.042189 4.468597 5.455425 26 C 2.557232 3.573576 3.626004 5.097208 5.785141 27 C 3.837703 4.730588 4.640507 5.999739 6.508795 28 C 4.338969 5.072155 5.110898 6.333619 6.902715 29 C 3.821836 4.396554 4.713148 5.839620 6.629178 30 C 2.535375 3.121604 3.721891 4.911612 5.923721 31 H 2.726611 3.018542 3.899290 4.888197 6.058809 32 H 4.678361 5.101338 5.469606 6.437036 7.227075 33 H 5.422475 6.116517 6.071039 7.219556 7.667211 34 H 4.701669 5.608748 5.355893 6.692677 7.026340 35 H 2.753131 3.795663 3.716592 5.198504 5.796318 36 O 1.442886 2.426906 2.922338 4.303845 5.301134 37 H 1.962235 2.703923 3.372758 4.567050 5.638824 6 7 8 9 10 6 H 0.000000 7 H 1.783935 0.000000 8 H 1.784608 1.756630 0.000000 9 O 2.519239 3.095128 3.102554 0.000000 10 H 3.766814 2.598470 3.120427 3.094903 0.000000 11 H 3.774190 3.147866 2.605254 3.095853 1.738367 12 H 4.796111 4.741692 4.422822 2.678165 3.066114 13 H 4.852383 4.424099 4.771615 2.774227 2.500233 14 C 7.252318 6.712538 6.660717 5.225427 4.292383 15 C 7.402070 7.112284 7.114740 5.091545 4.918697 16 C 8.721633 8.493082 8.476350 6.339761 6.302538 17 C 9.767933 9.403777 9.332038 7.483670 7.048113 18 C 9.661055 9.111146 8.996234 7.579391 6.629656 19 C 8.494300 7.845597 7.733441 6.575323 5.336874 20 H 8.652061 7.851088 7.702932 6.974455 5.318941 21 H 10.605839 9.987745 9.841417 8.596047 7.467801 22 H 10.776939 10.458295 10.381821 8.443363 8.120737 23 H 9.033053 8.959918 8.976289 6.561147 6.941368 24 H 6.649493 6.515085 6.579818 4.238045 4.574541 25 C 6.419753 5.324068 5.660454 5.066934 2.734659 26 C 6.834629 5.530513 5.797844 5.919231 3.134417 27 C 7.546533 6.037895 6.580260 6.865255 3.894900 28 C 7.861351 6.335338 7.176851 7.071951 4.268710 29 C 7.504462 6.154958 7.067366 6.376166 3.980481 30 C 6.791872 5.660880 6.348663 5.348535 3.242544 31 H 6.811779 5.895877 6.604343 5.077627 3.609161 32 H 8.016144 6.704262 7.779548 6.855038 4.730629 33 H 8.601497 6.994424 7.953364 7.977390 5.156945 34 H 8.083617 6.508465 6.972533 7.650189 4.599628 35 H 6.869371 5.652547 5.609378 6.087496 3.416466 36 O 6.243553 5.574813 5.140946 4.882557 3.330135 37 H 6.493650 6.071449 5.439642 4.976978 4.001690 11 12 13 14 15 11 H 0.000000 12 H 2.540649 0.000000 13 H 3.059906 1.746081 0.000000 14 C 4.204372 2.756378 2.822008 0.000000 15 C 4.909375 2.814731 2.806522 1.394679 0.000000 16 C 6.266002 4.107097 4.142155 2.424631 1.394415 17 C 6.941105 5.057250 5.160085 2.809160 2.413793 18 C 6.464541 5.024779 5.169036 2.426252 2.776281 19 C 5.167391 4.042385 4.178733 1.400254 2.399476 20 H 5.099911 4.510240 4.666166 2.147556 3.380721 21 H 7.266586 6.013767 6.182361 3.403940 3.860017 22 H 8.010114 6.060291 6.167697 3.892675 3.397080 23 H 6.945895 4.601580 4.597213 3.400406 2.146212 24 H 4.650660 2.333366 2.196155 2.156752 1.081614 25 C 3.343054 3.467482 2.786989 2.512750 3.583422 26 C 3.595518 4.476945 4.018276 3.610770 4.842332 27 C 4.699760 5.717917 4.981018 4.762786 5.919639 28 C 5.439996 6.122600 5.020665 5.072774 6.015716 29 C 5.276082 5.428134 4.098548 4.355954 5.054860 30 C 4.324764 4.104369 2.855667 3.055566 3.738166 31 H 4.664173 3.870595 2.435134 2.884966 3.153479 32 H 6.150152 6.103737 4.602585 5.039017 5.518152 33 H 6.397536 7.178979 6.013390 6.118993 7.029600 34 H 5.248164 6.558499 5.956408 5.659141 6.885045 35 H 3.364181 4.535319 4.481421 3.860466 5.177823 36 O 2.554408 2.702362 3.373940 2.417339 3.583642 37 H 2.970332 2.582131 3.668539 2.457429 3.425905 16 17 18 19 20 16 C 0.000000 17 C 1.387747 0.000000 18 C 2.400944 1.393214 0.000000 19 C 2.771902 2.410353 1.387385 0.000000 20 H 3.854895 3.390425 2.142990 1.083004 0.000000 21 H 3.385339 2.151578 1.083763 2.142569 2.463474 22 H 2.148921 1.083515 2.153602 3.393117 4.285959 23 H 1.083704 2.147390 3.386645 3.855569 4.938565 24 H 2.135235 3.382576 3.857614 3.389766 4.287901 25 C 4.738146 5.064331 4.370611 3.085465 2.940493 26 C 5.933626 6.058567 5.126739 3.816402 3.267762 27 C 6.933671 6.994774 6.046756 4.854710 4.261572 28 C 6.954856 7.089695 6.308976 5.257741 4.868551 29 C 5.964826 6.258114 5.707534 4.749309 4.650151 30 C 4.767142 5.191172 4.721588 3.681266 3.759551 31 H 4.120569 4.740660 4.563980 3.714007 4.088450 32 H 6.306580 6.645756 6.252788 5.456070 5.477903 33 H 7.911114 7.998237 7.211030 6.232844 5.807108 34 H 7.880513 7.850137 6.800412 5.621102 4.883299 35 H 6.264178 6.318073 5.291362 3.952559 3.253113 36 O 4.711170 4.964654 4.197943 2.884006 2.663637 37 H 4.436153 4.690185 4.032822 2.892665 2.855342 21 22 23 24 25 21 H 0.000000 22 H 2.483016 0.000000 23 H 4.286011 2.479101 0.000000 24 H 4.941377 4.275133 2.445892 0.000000 25 C 5.066077 6.109176 5.623832 3.844114 0.000000 26 C 5.611297 7.074877 6.884686 5.175947 1.393970 27 C 6.421597 7.954059 7.859730 6.240653 2.420634 28 C 6.730486 7.996390 7.784009 6.265460 2.805926 29 C 6.278980 7.153117 6.692562 5.217199 2.423559 30 C 5.446571 6.160958 5.516732 3.884272 1.397562 31 H 5.405618 5.669857 4.727410 3.162725 2.153829 32 H 6.825333 7.458031 6.914028 5.609628 3.401049 33 H 7.555131 8.855565 8.716765 7.274777 3.889455 34 H 7.060885 8.789771 8.840000 7.239227 3.397541 35 H 5.705661 7.333896 7.252174 5.550696 2.142003 36 O 4.859615 6.009998 5.634415 3.916088 2.389840 37 H 4.708597 5.689724 5.313606 3.780121 3.215323 26 27 28 29 30 26 C 0.000000 27 C 1.393534 0.000000 28 C 2.415216 1.388987 0.000000 29 C 2.777629 2.400675 1.392290 0.000000 30 C 2.400382 2.771422 2.410865 1.388895 0.000000 31 H 3.386470 3.855153 3.387366 2.138603 1.083925 32 H 3.861314 3.385676 2.151237 1.083732 2.143368 33 H 3.398496 2.150796 1.083530 2.152495 3.393646 34 H 2.145760 1.083946 2.147595 3.385883 3.855335 35 H 1.080792 2.149645 3.393326 3.858418 3.380460 36 O 2.690770 4.082887 4.967655 4.809481 3.703306 37 H 3.635674 5.025416 5.878300 5.627661 4.433325 31 32 33 34 35 31 H 0.000000 32 H 2.454605 0.000000 33 H 4.281125 2.482440 0.000000 34 H 4.939060 4.285795 2.479907 0.000000 35 H 4.281162 4.942099 4.289948 2.469353 0.000000 36 O 4.103425 5.785268 6.017947 4.683690 2.287962 37 H 4.664517 6.556590 6.936784 5.616006 3.196489 36 37 36 O 0.000000 37 H 0.964158 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.173031 -0.226848 0.552142 2 6 0 0.948918 -1.092836 -0.063203 3 6 0 2.350247 -0.646564 0.336973 4 6 0 3.448556 -1.557312 -0.181397 5 6 0 4.868345 -1.166300 0.176268 6 1 0 5.568269 -1.889778 -0.237345 7 1 0 5.095465 -0.169809 -0.213096 8 1 0 4.986594 -1.116875 1.262356 9 8 0 3.212592 -2.543533 -0.845582 10 1 0 2.560382 0.367385 -0.021204 11 1 0 2.440995 -0.587427 1.426552 12 1 0 0.802815 -2.130568 0.247579 13 1 0 0.870690 -1.088117 -1.151524 14 6 0 -1.579285 -0.744386 0.206120 15 6 0 -1.817420 -1.765472 -0.713557 16 6 0 -3.116331 -2.197750 -0.978812 17 6 0 -4.195466 -1.617801 -0.326916 18 6 0 -3.969753 -0.597358 0.594385 19 6 0 -2.677208 -0.165257 0.854106 20 1 0 -2.508922 0.632252 1.567236 21 1 0 -4.804470 -0.134684 1.107924 22 1 0 -5.204417 -1.954744 -0.533049 23 1 0 -3.277525 -2.993150 -1.696983 24 1 0 -0.996789 -2.240889 -1.233586 25 6 0 -0.031073 1.231999 0.101948 26 6 0 0.273736 2.250196 1.003901 27 6 0 0.415921 3.565369 0.565680 28 6 0 0.257093 3.880866 -0.777645 29 6 0 -0.050340 2.869913 -1.684249 30 6 0 -0.194721 1.559647 -1.246771 31 1 0 -0.452645 0.788076 -1.963042 32 1 0 -0.184749 3.102998 -2.734049 33 1 0 0.366706 4.904016 -1.117034 34 1 0 0.651402 4.344072 1.281997 35 1 0 0.397570 2.011160 2.050628 36 8 0 -0.026201 -0.236328 1.987506 37 1 0 -0.351629 -1.085663 2.307393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4346654 0.2906150 0.2063589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8641085457 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.78D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000302 -0.000087 -0.000354 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -809.336669370 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0042 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 -0.000010484 -0.000079434 0.000022659 2 6 0.000085499 0.000010964 -0.000082268 3 6 -0.000094790 -0.000111427 0.000029884 4 6 0.000001005 0.000013961 -0.000079379 5 6 0.000019971 -0.000021545 -0.000035442 6 1 0.000025815 0.000003483 0.000021718 7 1 -0.000029686 -0.000017682 0.000024902 8 1 -0.000023008 0.000022592 0.000024494 9 8 0.000020317 0.000019990 0.000020864 10 1 0.000050977 0.000028884 -0.000009095 11 1 -0.000009305 0.000043710 0.000015064 12 1 -0.000011602 0.000031535 0.000012339 13 1 0.000000942 0.000002241 -0.000018449 14 6 -0.000065616 -0.000032199 -0.000001380 15 6 -0.000033013 0.000043577 0.000014909 16 6 0.000026733 -0.000023624 0.000041237 17 6 0.000023647 -0.000016310 -0.000068610 18 6 -0.000070418 0.000031195 0.000004923 19 6 0.000076977 -0.000001885 0.000087663 20 1 0.000010176 0.000010431 -0.000005487 21 1 0.000003543 -0.000022064 -0.000007965 22 1 0.000001706 0.000011638 0.000001358 23 1 0.000005715 0.000013505 0.000000138 24 1 0.000009447 -0.000019932 0.000006138 25 6 0.000011069 0.000060841 -0.000066509 26 6 0.000011302 -0.000045744 0.000026793 27 6 -0.000025168 0.000037337 0.000017258 28 6 -0.000020344 -0.000008748 0.000002914 29 6 0.000007930 -0.000034489 0.000013615 30 6 0.000007728 0.000002159 0.000004114 31 1 -0.000005667 0.000005779 -0.000000751 32 1 -0.000001137 0.000002028 -0.000003457 33 1 0.000008186 0.000005770 -0.000001351 34 1 0.000002785 0.000004311 -0.000003324 35 1 0.000000232 0.000020199 -0.000013946 36 8 -0.000021796 -0.000023592 0.000014433 37 1 0.000010335 0.000032544 -0.000010005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111427 RMS 0.000033212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099285 RMS 0.000019403 Search for a local minimum. Step number 19 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.12D-06 DEPred=-2.38D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0299D-01 4.8261D-01 Trust test= 1.31D+00 RLast= 1.61D-01 DXMaxT set to 4.83D-01 ITU= 1 -1 1 1 1 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00001 0.00195 0.00253 0.00351 0.00422 Eigenvalues --- 0.00484 0.00675 0.01516 0.01700 0.02040 Eigenvalues --- 0.02154 0.02155 0.02170 0.02181 0.02189 Eigenvalues --- 0.02197 0.02204 0.02210 0.02212 0.02219 Eigenvalues --- 0.02225 0.02237 0.02279 0.02430 0.02551 Eigenvalues --- 0.02928 0.03725 0.04221 0.04861 0.05270 Eigenvalues --- 0.05434 0.06899 0.07331 0.07996 0.08508 Eigenvalues --- 0.09692 0.10100 0.12491 0.13183 0.15681 Eigenvalues --- 0.15952 0.15984 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16029 0.16050 Eigenvalues --- 0.16120 0.16204 0.16907 0.18308 0.18603 Eigenvalues --- 0.21847 0.22000 0.22014 0.22064 0.22174 Eigenvalues --- 0.23620 0.23821 0.24804 0.24913 0.25187 Eigenvalues --- 0.26123 0.27125 0.29650 0.30309 0.30755 Eigenvalues --- 0.31281 0.32010 0.33498 0.34162 0.34314 Eigenvalues --- 0.34458 0.34489 0.34860 0.35019 0.35190 Eigenvalues --- 0.35496 0.35521 0.35535 0.35552 0.35556 Eigenvalues --- 0.35572 0.35582 0.35667 0.36212 0.36837 Eigenvalues --- 0.39841 0.42498 0.42592 0.43176 0.44059 Eigenvalues --- 0.46076 0.46378 0.46817 0.46878 0.47072 Eigenvalues --- 0.47589 0.47605 0.51555 0.55578 0.99017 Eigenvalue 1 is 1.07D-05 Eigenvector: D45 D44 D42 D41 D43 1 -0.39049 -0.38779 -0.37682 -0.37411 -0.34634 D40 D38 D36 D39 D37 1 -0.33266 -0.18431 -0.18279 -0.17051 -0.16898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.77490303D-06. 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. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=T En-DIIS coefs: 0.10553 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.89447 Iteration 1 RMS(Cart)= 0.04993809 RMS(Int)= 0.00413054 Iteration 2 RMS(Cart)= 0.00442719 RMS(Int)= 0.00001899 Iteration 3 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91983 -0.00007 -0.00019 0.00000 -0.00019 2.91963 R2 2.90620 -0.00002 0.00004 0.00000 0.00004 2.90624 R3 2.89755 -0.00003 0.00009 0.00000 0.00009 2.89764 R4 2.72666 -0.00000 -0.00027 0.00000 -0.00027 2.72639 R5 2.88022 -0.00003 -0.00008 0.00000 -0.00008 2.88014 R6 2.06562 0.00004 0.00045 0.00000 0.00045 2.06607 R7 2.06195 -0.00001 -0.00043 0.00000 -0.00043 2.06152 R8 2.86869 -0.00002 -0.00060 0.00000 -0.00060 2.86809 R9 2.07056 0.00000 0.00054 0.00000 0.00054 2.07110 R10 2.06916 0.00002 -0.00026 0.00000 -0.00026 2.06889 R11 2.86380 0.00001 0.00016 0.00000 0.00016 2.86396 R12 2.29075 -0.00000 -0.00002 0.00000 -0.00002 2.29073 R13 2.05658 0.00002 0.00019 0.00000 0.00019 2.05677 R14 2.06680 -0.00000 -0.00133 0.00000 -0.00133 2.06547 R15 2.06665 -0.00001 0.00121 0.00000 0.00121 2.06786 R16 2.63556 0.00000 0.00023 0.00000 0.00023 2.63579 R17 2.64610 -0.00007 -0.00029 0.00000 -0.00029 2.64581 R18 2.63506 -0.00002 -0.00020 0.00000 -0.00020 2.63486 R19 2.04395 0.00001 0.00001 0.00000 0.00001 2.04396 R20 2.62246 0.00005 0.00024 0.00000 0.00024 2.62270 R21 2.04790 -0.00001 -0.00001 0.00000 -0.00001 2.04790 R22 2.63279 -0.00004 -0.00022 0.00000 -0.00022 2.63258 R23 2.04755 -0.00000 -0.00001 0.00000 -0.00001 2.04754 R24 2.62178 0.00004 0.00022 0.00000 0.00022 2.62200 R25 2.04802 0.00001 0.00001 0.00000 0.00001 2.04803 R26 2.04658 0.00001 0.00003 0.00000 0.00003 2.04661 R27 2.63422 -0.00003 0.00006 0.00000 0.00006 2.63428 R28 2.64101 0.00001 -0.00006 0.00000 -0.00006 2.64095 R29 2.63340 -0.00004 -0.00009 0.00000 -0.00009 2.63331 R30 2.04240 0.00002 0.00001 0.00000 0.00001 2.04241 R31 2.62480 0.00002 0.00007 0.00000 0.00007 2.62488 R32 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R33 2.63105 -0.00001 -0.00008 0.00000 -0.00008 2.63097 R34 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04757 R35 2.62463 0.00001 0.00007 0.00000 0.00007 2.62470 R36 2.04796 -0.00000 -0.00001 0.00000 -0.00001 2.04795 R37 2.04832 0.00000 -0.00002 0.00000 -0.00002 2.04830 R38 1.82199 0.00002 -0.00001 0.00000 -0.00001 1.82199 A1 1.96682 -0.00001 -0.00005 0.00000 -0.00005 1.96677 A2 1.92740 0.00000 0.00005 0.00000 0.00005 1.92745 A3 1.89505 0.00000 -0.00004 0.00000 -0.00004 1.89501 A4 1.91641 0.00002 -0.00026 0.00000 -0.00026 1.91615 A5 1.89090 -0.00000 0.00018 0.00000 0.00018 1.89108 A6 1.86388 -0.00001 0.00014 0.00000 0.00014 1.86402 A7 1.98116 0.00007 0.00014 0.00000 0.00014 1.98130 A8 1.89843 -0.00001 -0.00077 0.00000 -0.00077 1.89766 A9 1.92063 -0.00004 0.00089 0.00000 0.00089 1.92152 A10 1.90310 -0.00003 0.00060 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0.00004 2.08932 A48 2.07007 0.00001 0.00003 0.00000 0.00003 2.07009 A49 2.10388 -0.00001 -0.00003 0.00000 -0.00003 2.10386 A50 2.08306 0.00000 -0.00006 0.00000 -0.00006 2.08300 A51 2.09624 0.00001 0.00008 0.00000 0.00008 2.09632 A52 2.10230 0.00002 0.00001 0.00000 0.00001 2.10231 A53 2.08559 -0.00001 0.00000 0.00000 0.00000 2.08559 A54 2.09530 -0.00000 -0.00001 0.00000 -0.00001 2.09528 A55 2.08297 0.00000 0.00001 0.00000 0.00001 2.08299 A56 2.10116 -0.00001 -0.00002 0.00000 -0.00002 2.10114 A57 2.09905 0.00001 0.00000 0.00000 0.00000 2.09905 A58 2.09769 -0.00003 -0.00002 0.00000 -0.00002 2.09767 A59 2.09669 0.00001 0.00005 0.00000 0.00005 2.09675 A60 2.08878 0.00001 -0.00004 0.00000 -0.00004 2.08874 A61 2.10944 0.00001 -0.00001 0.00000 -0.00001 2.10943 A62 2.09289 -0.00001 0.00014 0.00000 0.00014 2.09303 A63 2.08074 0.00000 -0.00013 0.00000 -0.00013 2.08061 A64 1.87705 0.00005 0.00036 0.00000 0.00036 1.87741 D1 -3.08064 0.00001 -0.00013 0.00000 -0.00013 -3.08077 D2 -0.95876 0.00001 0.00018 0.00000 0.00018 -0.95858 D3 1.06394 0.00000 0.00021 0.00000 0.00021 1.06415 D4 1.05224 -0.00000 0.00021 0.00000 0.00021 1.05245 D5 -3.10906 -0.00000 0.00052 0.00000 0.00052 -3.10854 D6 -1.08636 -0.00001 0.00055 0.00000 0.00055 -1.08581 D7 -0.98584 0.00001 0.00003 0.00000 0.00003 -0.98581 D8 1.13604 0.00001 0.00034 0.00000 0.00034 1.13638 D9 -3.12445 -0.00000 0.00037 0.00000 0.00037 -3.12407 D10 -0.14887 0.00000 -0.00447 0.00000 -0.00447 -0.15335 D11 2.98608 -0.00001 -0.00397 0.00000 -0.00397 2.98211 D12 2.00754 0.00001 -0.00464 0.00000 -0.00464 2.00290 D13 -1.14069 -0.00000 -0.00413 0.00000 -0.00413 -1.14483 D14 -2.24607 0.00001 -0.00451 0.00000 -0.00451 -2.25058 D15 0.88889 -0.00000 -0.00400 0.00000 -0.00400 0.88488 D16 -1.99050 0.00000 -0.00213 0.00000 -0.00213 -1.99262 D17 1.13863 -0.00001 -0.00197 0.00000 -0.00197 1.13666 D18 2.11336 0.00001 -0.00191 0.00000 -0.00191 2.11145 D19 -1.04070 -0.00001 -0.00175 0.00000 -0.00175 -1.04245 D20 0.06683 0.00000 -0.00206 0.00000 -0.00206 0.06476 D21 -3.08724 -0.00001 -0.00190 0.00000 -0.00190 -3.08914 D22 -1.33338 0.00000 -0.00405 0.00000 -0.00405 -1.33744 D23 0.80805 -0.00001 -0.00403 0.00000 -0.00403 0.80401 D24 2.87136 0.00000 -0.00417 0.00000 -0.00417 2.86719 D25 3.06609 -0.00000 0.01497 0.00000 0.01497 3.08106 D26 -1.09264 0.00002 0.00788 0.00000 0.00788 -1.08476 D27 0.93800 0.00002 0.00823 0.00000 0.00823 0.94623 D28 0.94681 -0.00002 0.01543 0.00000 0.01543 0.96224 D29 3.07127 0.00000 0.00834 0.00000 0.00834 3.07960 D30 -1.18128 0.00001 0.00869 0.00000 0.00869 -1.17259 D31 -1.06901 -0.00001 0.01559 0.00000 0.01559 -1.05342 D32 1.05545 0.00001 0.00850 0.00000 0.00850 1.06394 D33 3.08608 0.00001 0.00885 0.00000 0.00885 3.09494 D34 3.13704 0.00000 0.05864 0.00000 0.05864 -3.08750 D35 -0.00371 0.00001 0.05325 0.00000 0.05325 0.04955 D36 0.97946 -0.00004 0.06408 0.00000 0.06408 1.04354 D37 -2.16129 -0.00003 0.05869 0.00000 0.05869 -2.10260 D38 -0.99404 -0.00002 0.06478 0.00000 0.06477 -0.92926 D39 2.14840 -0.00002 0.05939 0.00000 0.05939 2.20779 D40 3.13303 -0.00000 0.12942 0.00000 0.12942 -3.02074 D41 -1.03762 -0.00002 0.14549 0.00000 0.14548 -0.89214 D42 1.01783 0.00001 0.14691 0.00000 0.14691 1.16474 D43 -0.00940 -0.00000 0.13476 0.00000 0.13476 0.12535 D44 2.10314 -0.00002 0.15082 0.00000 0.15082 2.25395 D45 -2.12460 0.00001 0.15224 0.00000 0.15225 -1.97235 D46 3.13416 -0.00000 0.00017 0.00000 0.00017 3.13433 D47 -0.00377 -0.00001 -0.00016 0.00000 -0.00016 -0.00393 D48 -0.00079 0.00001 -0.00034 0.00000 -0.00034 -0.00113 D49 -3.13873 -0.00000 -0.00066 0.00000 -0.00066 -3.13939 D50 -3.13079 0.00000 -0.00031 0.00000 -0.00031 -3.13110 D51 0.01171 0.00000 -0.00011 0.00000 -0.00011 0.01160 D52 0.00451 -0.00001 0.00017 0.00000 0.00017 0.00468 D53 -3.13618 -0.00001 0.00037 0.00000 0.00037 -3.13581 D54 -0.00230 -0.00000 0.00024 0.00000 0.00024 -0.00206 D55 -3.14101 0.00000 0.00011 0.00000 0.00011 -3.14090 D56 3.13570 0.00001 0.00056 0.00000 0.00056 3.13626 D57 -0.00300 0.00001 0.00043 0.00000 0.00043 -0.00257 D58 0.00172 -0.00000 0.00003 0.00000 0.00003 0.00175 D59 -3.14082 0.00000 -0.00004 0.00000 -0.00004 -3.14086 D60 3.14041 -0.00001 0.00016 0.00000 0.00016 3.14056 D61 -0.00213 -0.00000 0.00009 0.00000 0.00009 -0.00205 D62 0.00196 0.00000 -0.00019 0.00000 -0.00019 0.00177 D63 3.13867 -0.00001 -0.00021 0.00000 -0.00021 3.13846 D64 -3.13868 -0.00001 -0.00012 0.00000 -0.00012 -3.13880 D65 -0.00198 -0.00001 -0.00014 0.00000 -0.00014 -0.00211 D66 -0.00514 0.00000 0.00009 0.00000 0.00009 -0.00506 D67 3.13554 0.00000 -0.00011 0.00000 -0.00011 3.13543 D68 3.14132 0.00001 0.00010 0.00000 0.00010 3.14142 D69 -0.00118 0.00001 -0.00010 0.00000 -0.00010 -0.00128 D70 3.12559 -0.00001 0.00037 0.00000 0.00037 3.12596 D71 -0.01812 -0.00002 0.00049 0.00000 0.00049 -0.01763 D72 -0.00366 0.00000 0.00021 0.00000 0.00021 -0.00345 D73 3.13581 -0.00000 0.00033 0.00000 0.00033 3.13614 D74 -3.12349 0.00001 -0.00041 0.00000 -0.00041 -3.12389 D75 0.03463 0.00001 -0.00064 0.00000 -0.00064 0.03399 D76 0.00602 0.00000 -0.00025 0.00000 -0.00025 0.00577 D77 -3.11905 -0.00000 -0.00048 0.00000 -0.00048 -3.11953 D78 -0.00108 -0.00000 -0.00001 0.00000 -0.00001 -0.00109 D79 3.13974 -0.00000 0.00002 0.00000 0.00002 3.13976 D80 -3.14053 0.00000 -0.00013 0.00000 -0.00013 -3.14066 D81 0.00028 0.00000 -0.00010 0.00000 -0.00010 0.00018 D82 0.00352 0.00000 -0.00015 0.00000 -0.00015 0.00338 D83 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D84 -3.13729 -0.00000 -0.00018 0.00000 -0.00018 -3.13746 D85 -0.00051 0.00000 -0.00003 0.00000 -0.00003 -0.00054 D86 -0.00118 0.00000 0.00011 0.00000 0.00011 -0.00108 D87 3.13318 -0.00000 0.00032 0.00000 0.00032 3.13350 D88 -3.13796 0.00000 -0.00005 0.00000 -0.00005 -3.13801 D89 -0.00360 -0.00000 0.00017 0.00000 0.00017 -0.00343 D90 -0.00364 -0.00000 0.00010 0.00000 0.00010 -0.00354 D91 3.12154 -0.00000 0.00033 0.00000 0.00033 3.12187 D92 -3.13804 0.00000 -0.00012 0.00000 -0.00012 -3.13816 D93 -0.01286 0.00000 0.00012 0.00000 0.00012 -0.01274 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.305580 0.001800 NO RMS Displacement 0.050407 0.001200 NO Predicted change in Energy=-9.364772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022118 0.009472 0.004430 2 6 0 0.007443 0.036182 1.549133 3 6 0 1.398758 0.016827 2.171035 4 6 0 1.388479 0.127098 3.684715 5 6 0 2.742910 0.187219 4.362043 6 1 0 2.620639 0.141371 5.442575 7 1 0 3.385087 -0.629450 4.022481 8 1 0 3.246631 1.121097 4.094553 9 8 0 0.359669 0.170234 4.324341 10 1 0 1.934063 -0.903612 1.911413 11 1 0 2.016143 0.826991 1.769690 12 1 0 -0.519181 0.935482 1.879684 13 1 0 -0.565239 -0.809165 1.933199 14 6 0 -1.386291 0.115700 -0.604087 15 6 0 -2.556822 0.046358 0.151241 16 6 0 -3.806120 0.158012 -0.457761 17 6 0 -3.903714 0.342985 -1.829785 18 6 0 -2.741365 0.414114 -2.594383 19 6 0 -1.498927 0.298669 -1.987605 20 1 0 -0.599369 0.349113 -2.588585 21 1 0 -2.804373 0.555418 -3.667052 22 1 0 -4.874929 0.430329 -2.302130 23 1 0 -4.702252 0.101844 0.149036 24 1 0 -2.513300 -0.092234 1.223058 25 6 0 0.712008 -1.262651 -0.502484 26 6 0 1.916316 -1.212906 -1.202780 27 6 0 2.532198 -2.385242 -1.636511 28 6 0 1.955166 -3.621589 -1.375996 29 6 0 0.751023 -3.679418 -0.679544 30 6 0 0.135989 -2.510611 -0.249715 31 1 0 -0.810400 -2.572988 0.274997 32 1 0 0.285740 -4.636756 -0.475868 33 1 0 2.434389 -4.532410 -1.714801 34 1 0 3.467545 -2.326715 -2.181160 35 1 0 2.369759 -0.253806 -1.409281 36 8 0 0.805994 1.125130 -0.467113 37 1 0 0.266060 1.918838 -0.377167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545003 0.000000 3 C 2.566977 1.524104 0.000000 4 C 3.927503 2.544845 1.517726 0.000000 5 C 5.140340 3.926583 2.576101 1.515543 0.000000 6 H 6.028527 4.690283 3.494493 2.146740 1.088394 7 H 5.278496 4.238985 2.791242 2.161688 1.092997 8 H 5.325627 4.260111 2.886861 2.146795 1.094264 9 O 4.336060 2.800681 2.395822 1.212201 2.383599 10 H 2.850586 2.174011 1.095977 2.122411 2.801739 11 H 2.785789 2.170000 1.094810 2.133339 2.767272 12 H 2.160341 1.093315 2.146462 2.747870 4.166923 13 H 2.176076 1.090909 2.143855 2.785931 4.223260 14 C 1.537918 2.566159 3.932884 5.108161 6.458937 15 C 2.583378 2.920558 4.441515 5.296920 6.770366 16 C 3.858898 4.311117 5.832775 6.644165 8.131492 17 C 4.346002 5.177679 6.650500 7.646151 9.085186 18 C 3.815023 4.986733 6.325161 7.520975 8.861186 19 C 2.522977 3.853124 5.076445 6.367241 7.636991 20 H 2.687997 4.193668 5.172708 6.584461 7.714161 21 H 4.665500 5.948487 7.213851 8.474193 9.765976 22 H 5.429402 6.230982 7.716174 8.669749 10.124316 23 H 4.727485 4.913838 6.427910 7.042632 8.554949 24 H 2.814914 2.544987 4.026754 4.618630 6.128545 25 C 1.533365 2.528342 3.042433 4.463368 5.467204 26 C 2.557254 3.574498 3.628049 5.095275 5.797488 27 C 3.837688 4.731385 4.642417 5.994614 6.530285 28 C 4.338993 5.072405 5.111663 6.323337 6.932003 29 C 3.821915 4.396088 4.712493 5.826034 6.658536 30 C 2.535425 3.120662 3.720560 4.899590 5.944968 31 H 2.726791 3.016630 3.896470 4.873572 6.078545 32 H 4.678420 5.100433 5.468157 6.420341 7.260427 33 H 5.422499 6.116809 6.071887 7.208308 7.700527 34 H 4.701653 5.609873 5.358514 6.689709 7.046877 35 H 2.753055 3.796952 3.719510 5.201615 5.800167 36 O 1.442743 2.426673 2.922248 4.309644 5.286972 37 H 1.962346 2.705903 3.375498 4.579197 5.620801 6 7 8 9 10 6 H 0.000000 7 H 1.787516 0.000000 8 H 1.780139 1.757492 0.000000 9 O 2.522551 3.143846 3.048195 0.000000 10 H 3.745996 2.576285 3.253980 3.074750 0.000000 11 H 3.784915 3.011693 2.646807 3.114719 1.738336 12 H 4.814902 4.720583 4.372807 2.708197 3.066216 13 H 4.834156 4.472413 4.788290 2.744493 2.501181 14 C 7.253846 6.687782 6.674729 5.228839 4.288530 15 C 7.403604 7.123868 7.098228 5.092743 4.916167 16 C 8.724533 8.509179 8.449402 6.342117 6.299979 17 C 9.772157 9.397940 9.318298 7.488628 7.044871 18 C 9.665308 9.077739 9.005431 7.585818 6.625574 19 C 8.497243 7.799752 7.758180 6.581150 5.332283 20 H 8.655122 7.780724 7.749323 6.981425 5.313904 21 H 10.610726 9.941944 9.857847 8.603597 7.463298 22 H 10.781813 10.457136 10.361199 8.448596 8.117617 23 H 9.035920 8.996856 8.932565 6.562080 6.939567 24 H 6.649528 6.551056 6.549386 4.235658 4.572877 25 C 6.399835 5.293544 5.765355 5.047330 2.729327 26 C 6.818422 5.459035 5.939616 5.906377 3.129564 27 C 7.516985 5.986186 6.756473 6.839744 3.891112 28 C 7.816370 6.335703 7.354445 7.029750 4.265548 29 C 7.454813 6.192708 7.215608 6.325491 3.977152 30 C 6.753419 5.687448 6.460500 5.306501 3.238208 31 H 6.770793 5.951730 6.685415 5.029067 3.605100 32 H 7.956771 6.774924 7.925180 6.793719 4.727836 33 H 8.550260 7.003808 8.146807 7.930356 5.154408 34 H 8.057918 6.432159 7.163853 7.629888 4.596296 35 H 6.867827 5.538596 5.740336 6.090541 3.411611 36 O 6.259803 5.466875 5.173541 4.906023 3.323510 37 H 6.524786 5.964814 5.432907 5.017026 3.998257 11 12 13 14 15 11 H 0.000000 12 H 2.540027 0.000000 13 H 3.060601 1.746075 0.000000 14 C 4.209194 2.755547 2.822645 0.000000 15 C 4.913326 2.816032 2.806011 1.394802 0.000000 16 C 6.269595 4.107563 4.141911 2.424619 1.394309 17 C 6.945156 5.056310 5.160708 2.809166 2.413829 18 C 6.469118 5.022669 5.170197 2.426222 2.776284 19 C 5.172244 4.039969 4.179924 1.400102 2.399471 20 H 5.105275 4.507293 4.667901 2.147547 3.380818 21 H 7.271127 6.011059 6.183738 3.403830 3.860024 22 H 8.013983 6.059314 6.168288 3.892677 3.397069 23 H 6.949042 4.603061 4.596526 3.400439 2.146148 24 H 4.653992 2.337492 2.193908 2.156814 1.081616 25 C 3.351141 3.467325 2.787394 2.512575 3.581356 26 C 3.606483 4.477588 4.019388 3.609825 4.840256 27 C 4.710304 5.718544 4.982064 4.761845 5.916660 28 C 5.448755 6.122805 5.021249 5.072328 6.012016 29 C 5.282707 5.427740 4.098453 4.356228 5.051084 30 C 4.330423 4.103553 2.855127 3.056212 3.734982 31 H 4.667259 3.869003 2.433271 2.886777 3.150600 32 H 6.155433 6.102979 4.601979 5.039639 5.514071 33 H 6.406230 7.179257 6.014002 6.118513 7.025626 34 H 5.259434 6.559449 5.957705 5.657939 6.882192 35 H 3.376244 4.536262 4.482724 3.859117 5.176536 36 O 2.560593 2.701761 3.373911 2.417400 3.585337 37 H 2.977233 2.583983 3.670266 2.456230 3.428419 16 17 18 19 20 16 C 0.000000 17 C 1.387873 0.000000 18 C 2.400927 1.393099 0.000000 19 C 2.771885 2.410367 1.387501 0.000000 20 H 3.854891 3.390356 2.142990 1.083018 0.000000 21 H 3.385407 2.151564 1.083769 2.142581 2.463270 22 H 2.149001 1.083511 2.153548 3.393177 4.285915 23 H 1.083702 2.147451 3.386583 3.855550 4.938559 24 H 2.135219 3.382679 3.857624 3.389707 4.287954 25 C 4.736430 5.064058 4.371884 3.087319 2.944369 26 C 5.931336 6.056953 5.126182 3.816372 3.269408 27 C 6.930503 6.992964 6.046849 4.855575 4.264956 28 C 6.951328 7.088741 6.311004 5.260537 4.874679 29 C 5.961762 6.258543 5.711426 4.753785 4.658009 30 C 4.764983 5.192190 4.725533 3.685820 3.766840 31 H 4.119421 4.743585 4.569983 3.720194 4.096743 32 H 6.303447 6.646987 6.258016 5.461575 5.486882 33 H 7.907222 7.997140 7.213196 6.235761 5.813471 34 H 7.877194 7.847689 6.799519 5.621028 4.885268 35 H 6.262305 6.315809 5.289061 3.950496 3.251151 36 O 4.712431 4.964874 4.196973 2.882290 2.660431 37 H 4.437303 4.688329 4.028008 2.886804 2.846643 21 22 23 24 25 21 H 0.000000 22 H 2.483115 0.000000 23 H 4.286047 2.479099 0.000000 24 H 4.941392 4.275197 2.445956 0.000000 25 C 5.068018 6.108909 5.621436 3.840571 0.000000 26 C 5.611106 7.073175 6.881963 5.173209 1.394003 27 C 6.422582 7.952108 7.855638 6.236351 2.420603 28 C 6.734207 7.995371 7.778875 6.259283 2.805896 29 C 6.284893 7.153610 6.687503 5.209950 2.423558 30 C 5.452014 6.162048 5.512940 3.877672 1.397532 31 H 5.413187 5.672908 4.724098 3.154810 2.153877 32 H 6.833090 7.459429 6.908321 5.601219 3.401028 33 H 7.559226 8.854369 8.711018 7.268136 3.889425 34 H 7.060561 8.787082 8.835910 7.235476 3.397524 35 H 5.702983 7.331488 7.250392 5.549737 2.142006 36 O 4.857873 6.010235 5.636269 3.918720 2.389892 37 H 4.702108 5.687786 5.316247 3.785495 3.215035 26 27 28 29 30 26 C 0.000000 27 C 1.393487 0.000000 28 C 2.415216 1.389025 0.000000 29 C 2.777654 2.400680 1.392247 0.000000 30 C 2.400403 2.771415 2.410848 1.388930 0.000000 31 H 3.386536 3.855136 3.387285 2.138545 1.083912 32 H 3.861337 3.385703 2.151227 1.083729 2.143376 33 H 3.398481 2.150820 1.083530 2.152457 3.393639 34 H 2.145719 1.083947 2.147621 3.385875 3.855329 35 H 1.080799 2.149660 3.393370 3.858451 3.380458 36 O 2.690805 4.082889 4.967697 4.809556 3.703348 37 H 3.634942 5.024583 5.877676 5.627352 4.433192 31 32 33 34 35 31 H 0.000000 32 H 2.454477 0.000000 33 H 4.281038 2.482445 0.000000 34 H 4.939045 4.285813 2.479918 0.000000 35 H 4.281216 4.942130 4.289985 2.469390 0.000000 36 O 4.103600 5.785332 6.017986 4.683700 2.287904 37 H 4.664824 6.556367 6.936103 5.615036 3.195496 36 37 36 O 0.000000 37 H 0.964153 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.172566 -0.226922 0.554300 2 6 0 0.950254 -1.092685 -0.059512 3 6 0 2.351142 -0.644316 0.339703 4 6 0 3.451276 -1.543170 -0.194394 5 6 0 4.865064 -1.195372 0.226450 6 1 0 5.576747 -1.822863 -0.306808 7 1 0 5.079803 -0.140570 0.036918 8 1 0 4.978034 -1.355181 1.303070 9 8 0 3.221336 -2.491293 -0.913854 10 1 0 2.555656 0.372566 -0.014260 11 1 0 2.447267 -0.590352 1.428948 12 1 0 0.804419 -2.130079 0.253351 13 1 0 0.872992 -1.090277 -1.147679 14 6 0 -1.578240 -0.746600 0.209035 15 6 0 -1.815495 -1.766053 -0.712865 16 6 0 -3.113782 -2.200271 -0.977443 17 6 0 -4.193370 -1.623828 -0.322925 18 6 0 -3.968531 -0.605006 0.600208 19 6 0 -2.676397 -0.171019 0.859451 20 1 0 -2.509018 0.625383 1.574052 21 1 0 -4.803437 -0.144855 1.115715 22 1 0 -5.201881 -1.962331 -0.528634 23 1 0 -3.274369 -2.994340 -1.697217 24 1 0 -0.994526 -2.238292 -1.235258 25 6 0 -0.032481 1.231293 0.101318 26 6 0 0.268756 2.251893 1.001805 27 6 0 0.408885 3.566455 0.561244 28 6 0 0.251563 3.879006 -0.782985 29 6 0 -0.052103 2.865661 -1.688121 30 6 0 -0.194399 1.555910 -1.248313 31 1 0 -0.449107 0.782432 -1.963660 32 1 0 -0.185019 3.096329 -2.738641 33 1 0 0.359586 4.901725 -1.124180 34 1 0 0.641605 4.347052 1.276402 35 1 0 0.391505 2.015064 2.049169 36 8 0 -0.025624 -0.233703 1.989525 37 1 0 -0.353410 -1.081291 2.311614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4348973 0.2901716 0.2066743 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9084975237 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.98D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000939 0.000132 -0.000578 Ang= -0.13 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) = -809.336662173 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0042 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 -0.000062397 -0.000117550 0.000054140 2 6 0.000092605 0.000019419 -0.000072575 3 6 -0.000043593 -0.000017285 -0.000004705 4 6 0.000017455 -0.000022065 0.000039800 5 6 -0.000012351 0.000059208 0.000015625 6 1 -0.000003746 -0.000002482 -0.000004899 7 1 -0.000003945 -0.000015954 0.000000355 8 1 0.000018257 -0.000019910 -0.000012867 9 8 -0.000008425 -0.000010364 -0.000008097 10 1 0.000008673 0.000012242 0.000001865 11 1 -0.000010657 0.000001496 -0.000010857 12 1 -0.000017580 0.000005540 0.000009525 13 1 -0.000013666 -0.000014692 -0.000009157 14 6 -0.000080934 -0.000035039 0.000094575 15 6 0.000048720 0.000042580 -0.000000489 16 6 -0.000012299 -0.000021239 -0.000030967 17 6 -0.000003852 -0.000022099 0.000011503 18 6 0.000007567 0.000032051 -0.000004780 19 6 0.000017350 0.000009950 -0.000028069 20 1 0.000009907 0.000008469 0.000013529 21 1 -0.000008793 -0.000021663 -0.000004202 22 1 0.000001917 0.000010896 -0.000001093 23 1 0.000005869 0.000010251 0.000003962 24 1 0.000004663 -0.000009333 0.000009915 25 6 0.000025977 0.000072636 -0.000050609 26 6 -0.000008325 -0.000021413 0.000040621 27 6 -0.000018602 0.000002321 0.000005762 28 6 0.000003320 0.000006970 -0.000008296 29 6 -0.000011909 -0.000009345 0.000028393 30 6 0.000002870 -0.000034756 -0.000001349 31 1 -0.000005208 0.000013208 -0.000003155 32 1 -0.000000116 0.000004046 -0.000005046 33 1 0.000009971 0.000006206 -0.000000767 34 1 0.000003263 0.000003313 -0.000003232 35 1 0.000000070 0.000012463 -0.000017588 36 8 0.000043495 0.000057863 -0.000050883 37 1 0.000004451 0.000004063 0.000004113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117550 RMS 0.000029290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089626 RMS 0.000016282 Search for a local minimum. Step number 20 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 7.20D-06 DEPred=-9.36D-06 R=-7.68D-01 Trust test=-7.68D-01 RLast= 3.83D-01 DXMaxT set to 2.41D-01 ITU= -1 1 -1 1 1 1 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00003 0.00097 0.00234 0.00340 0.00400 Eigenvalues --- 0.00511 0.00712 0.01498 0.01611 0.01963 Eigenvalues --- 0.02089 0.02154 0.02169 0.02180 0.02185 Eigenvalues --- 0.02194 0.02200 0.02205 0.02211 0.02213 Eigenvalues --- 0.02221 0.02231 0.02263 0.02291 0.02641 Eigenvalues --- 0.02880 0.03667 0.04040 0.04770 0.05262 Eigenvalues --- 0.05427 0.06893 0.07313 0.08001 0.08498 Eigenvalues --- 0.09699 0.10114 0.12112 0.13137 0.15376 Eigenvalues --- 0.15894 0.15975 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16025 0.16032 Eigenvalues --- 0.16096 0.16268 0.16696 0.18472 0.18772 Eigenvalues --- 0.20408 0.21956 0.22000 0.22021 0.22112 Eigenvalues --- 0.22265 0.23633 0.23985 0.24922 0.25301 Eigenvalues --- 0.25367 0.26509 0.28172 0.29857 0.30650 Eigenvalues --- 0.30788 0.31827 0.33028 0.34157 0.34312 Eigenvalues --- 0.34357 0.34467 0.34782 0.35015 0.35098 Eigenvalues --- 0.35487 0.35512 0.35523 0.35552 0.35554 Eigenvalues --- 0.35573 0.35582 0.35601 0.36097 0.36225 Eigenvalues --- 0.38378 0.42364 0.42598 0.43180 0.43551 Eigenvalues --- 0.45550 0.46334 0.46814 0.46867 0.47082 Eigenvalues --- 0.47482 0.47506 0.47653 0.55099 0.99016 Eigenvalue 1 is 2.84D-05 Eigenvector: D45 D44 D42 D41 D43 1 -0.39217 -0.39026 -0.37915 -0.37724 -0.34811 D40 D38 D36 D39 D37 1 -0.33509 -0.17810 -0.17677 -0.16495 -0.16362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.20596293D-06. 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. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.22185 0.00000 0.47525 0.00000 0.30290 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02333812 RMS(Int)= 0.00090579 Iteration 2 RMS(Cart)= 0.00095202 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91963 -0.00005 -0.00046 0.00000 -0.00046 2.91917 R2 2.90624 -0.00002 -0.00016 0.00000 -0.00016 2.90608 R3 2.89764 -0.00004 -0.00044 0.00000 -0.00044 2.89720 R4 2.72639 0.00009 0.00119 0.00000 0.00119 2.72758 R5 2.88014 -0.00003 -0.00029 0.00000 -0.00029 2.87985 R6 2.06607 0.00002 -0.00013 0.00000 -0.00013 2.06594 R7 2.06152 0.00002 0.00037 0.00000 0.00037 2.06189 R8 2.86809 0.00003 0.00055 0.00000 0.00055 2.86863 R9 2.07110 -0.00001 -0.00022 0.00000 -0.00022 2.07088 R10 2.06889 -0.00000 0.00009 0.00000 0.00009 2.06898 R11 2.86396 -0.00000 -0.00017 0.00000 -0.00017 2.86380 R12 2.29073 0.00000 0.00001 0.00000 0.00001 2.29074 R13 2.05677 -0.00000 -0.00012 0.00000 -0.00012 2.05665 R14 2.06547 0.00001 0.00068 0.00000 0.00068 2.06614 R15 2.06786 -0.00001 -0.00058 0.00000 -0.00058 2.06728 R16 2.63579 -0.00005 -0.00051 0.00000 -0.00051 2.63529 R17 2.64581 0.00002 0.00048 0.00000 0.00048 2.64629 R18 2.63486 0.00002 0.00035 0.00000 0.00035 2.63521 R19 2.04396 0.00001 0.00004 0.00000 0.00004 2.04400 R20 2.62270 -0.00000 -0.00029 0.00000 -0.00029 2.62241 R21 2.04790 -0.00000 -0.00001 0.00000 -0.00001 2.04789 R22 2.63258 0.00000 0.00029 0.00000 0.00029 2.63286 R23 2.04754 -0.00000 0.00001 0.00000 0.00001 2.04755 R24 2.62200 -0.00000 -0.00027 0.00000 -0.00027 2.62173 R25 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R26 2.04661 0.00000 -0.00003 0.00000 -0.00003 2.04658 R27 2.63428 -0.00003 -0.00023 0.00000 -0.00023 2.63406 R28 2.64095 0.00002 0.00022 0.00000 0.00022 2.64117 R29 2.63331 -0.00001 0.00007 0.00000 0.00007 2.63338 R30 2.04241 0.00001 0.00006 0.00000 0.00006 2.04248 R31 2.62488 -0.00000 -0.00011 0.00000 -0.00011 2.62476 R32 2.04836 0.00000 0.00002 0.00000 0.00002 2.04839 R33 2.63097 0.00001 0.00017 0.00000 0.00017 2.63114 R34 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04758 R35 2.62470 -0.00001 -0.00013 0.00000 -0.00013 2.62457 R36 2.04795 -0.00000 -0.00003 0.00000 -0.00003 2.04792 R37 2.04830 0.00000 0.00004 0.00000 0.00004 2.04833 R38 1.82199 0.00000 -0.00001 0.00000 -0.00001 1.82197 A1 1.96677 -0.00003 -0.00017 0.00000 -0.00017 1.96660 A2 1.92745 -0.00000 -0.00012 0.00000 -0.00012 1.92733 A3 1.89501 0.00003 0.00017 0.00000 0.00017 1.89518 A4 1.91615 0.00003 0.00083 0.00000 0.00083 1.91698 A5 1.89108 -0.00000 -0.00035 0.00000 -0.00035 1.89072 A6 1.86402 -0.00002 -0.00038 0.00000 -0.00038 1.86365 A7 1.98130 0.00008 0.00088 0.00000 0.00088 1.98219 A8 1.89766 -0.00002 0.00039 0.00000 0.00039 1.89805 A9 1.92152 -0.00004 -0.00102 0.00000 -0.00102 1.92050 A10 1.90370 -0.00002 -0.00049 0.00000 -0.00049 1.90321 A11 1.90257 -0.00001 0.00046 0.00000 0.00046 1.90303 A12 1.85260 0.00001 -0.00031 0.00000 -0.00031 1.85229 A13 1.98215 -0.00001 -0.00014 0.00000 -0.00013 1.98202 A14 1.93893 0.00002 0.00100 0.00000 0.00100 1.93993 A15 1.93457 -0.00001 -0.00135 0.00000 -0.00135 1.93322 A16 1.87610 0.00000 0.00170 0.00000 0.00170 1.87780 A17 1.89195 0.00001 -0.00123 0.00000 -0.00123 1.89072 A18 1.83300 -0.00000 0.00007 0.00000 0.00006 1.83306 A19 2.02925 0.00001 0.00001 0.00000 0.00001 2.02926 A20 2.13481 -0.00002 -0.00031 0.00000 -0.00031 2.13450 A21 2.11912 0.00001 0.00031 0.00000 0.00031 2.11943 A22 1.91944 -0.00001 -0.00018 0.00000 -0.00018 1.91926 A23 1.93541 -0.00002 -0.00558 0.00000 -0.00557 1.92984 A24 1.91346 0.00003 0.00577 0.00000 0.00577 1.91923 A25 1.92086 0.00000 -0.00302 0.00000 -0.00302 1.91784 A26 1.90747 0.00001 0.00399 0.00000 0.00399 1.91146 A27 1.86635 -0.00001 -0.00085 0.00000 -0.00086 1.86549 A28 2.15416 0.00004 0.00050 0.00000 0.00050 2.15466 A29 2.06427 -0.00007 -0.00071 0.00000 -0.00071 2.06356 A30 2.06474 0.00003 0.00020 0.00000 0.00020 2.06494 A31 2.10763 -0.00002 -0.00019 0.00000 -0.00019 2.10745 A32 2.10508 0.00001 0.00014 0.00000 0.00014 2.10522 A33 2.07046 0.00001 0.00005 0.00000 0.00005 2.07051 A34 2.10072 0.00001 0.00006 0.00000 0.00006 2.10078 A35 2.08541 -0.00001 -0.00015 0.00000 -0.00015 2.08526 A36 2.09705 0.00000 0.00009 0.00000 0.00009 2.09714 A37 2.08370 0.00000 0.00014 0.00000 0.00014 2.08384 A38 2.09987 0.00000 0.00004 0.00000 0.00004 2.09991 A39 2.09961 -0.00001 -0.00017 0.00000 -0.00017 2.09944 A40 2.09770 -0.00001 -0.00017 0.00000 -0.00017 2.09753 A41 2.09598 -0.00000 -0.00020 0.00000 -0.00020 2.09579 A42 2.08949 0.00001 0.00037 0.00000 0.00037 2.08986 A43 2.11186 -0.00000 -0.00003 0.00000 -0.00003 2.11183 A44 2.08014 -0.00001 -0.00046 0.00000 -0.00046 2.07969 A45 2.09118 0.00002 0.00049 0.00000 0.00049 2.09167 A46 2.12371 0.00001 0.00023 0.00000 0.00023 2.12394 A47 2.08932 -0.00002 -0.00026 0.00000 -0.00026 2.08907 A48 2.07009 0.00000 0.00001 0.00000 0.00001 2.07010 A49 2.10386 -0.00000 -0.00005 0.00000 -0.00005 2.10381 A50 2.08300 0.00000 0.00013 0.00000 0.00013 2.08313 A51 2.09632 -0.00000 -0.00008 0.00000 -0.00008 2.09624 A52 2.10231 0.00001 0.00007 0.00000 0.00007 2.10238 A53 2.08559 -0.00001 -0.00005 0.00000 -0.00005 2.08554 A54 2.09528 -0.00000 -0.00002 0.00000 -0.00002 2.09527 A55 2.08299 0.00000 0.00003 0.00000 0.00003 2.08301 A56 2.10114 -0.00001 -0.00017 0.00000 -0.00017 2.10097 A57 2.09905 0.00001 0.00014 0.00000 0.00014 2.09919 A58 2.09767 -0.00002 -0.00012 0.00000 -0.00012 2.09755 A59 2.09675 0.00001 0.00002 0.00000 0.00002 2.09677 A60 2.08874 0.00001 0.00010 0.00000 0.00010 2.08885 A61 2.10943 0.00000 0.00007 0.00000 0.00007 2.10950 A62 2.09303 -0.00002 -0.00041 0.00000 -0.00041 2.09262 A63 2.08061 0.00001 0.00034 0.00000 0.00034 2.08094 A64 1.87741 0.00001 -0.00032 0.00000 -0.00032 1.87708 D1 -3.08077 0.00001 -0.00039 0.00000 -0.00039 -3.08116 D2 -0.95858 0.00002 -0.00014 0.00000 -0.00014 -0.95872 D3 1.06415 -0.00000 -0.00085 0.00000 -0.00085 1.06330 D4 1.05245 -0.00001 -0.00125 0.00000 -0.00125 1.05120 D5 -3.10854 0.00000 -0.00100 0.00000 -0.00100 -3.10954 D6 -1.08581 -0.00002 -0.00171 0.00000 -0.00171 -1.08752 D7 -0.98581 0.00000 -0.00082 0.00000 -0.00082 -0.98663 D8 1.13638 0.00001 -0.00057 0.00000 -0.00057 1.13581 D9 -3.12407 -0.00001 -0.00128 0.00000 -0.00128 -3.12536 D10 -0.15335 0.00001 0.00518 0.00000 0.00518 -0.14817 D11 2.98211 0.00000 0.00394 0.00000 0.00394 2.98605 D12 2.00290 0.00001 0.00551 0.00000 0.00551 2.00841 D13 -1.14483 0.00000 0.00427 0.00000 0.00427 -1.14055 D14 -2.25058 0.00000 0.00531 0.00000 0.00531 -2.24527 D15 0.88488 -0.00001 0.00407 0.00000 0.00407 0.88896 D16 -1.99262 -0.00001 0.00344 0.00000 0.00344 -1.98919 D17 1.13666 -0.00002 0.00180 0.00000 0.00180 1.13846 D18 2.11145 0.00001 0.00316 0.00000 0.00316 2.11461 D19 -1.04245 -0.00000 0.00152 0.00000 0.00152 -1.04093 D20 0.06476 0.00001 0.00336 0.00000 0.00336 0.06812 D21 -3.08914 -0.00000 0.00172 0.00000 0.00172 -3.08742 D22 -1.33744 0.00001 0.00035 0.00000 0.00035 -1.33709 D23 0.80401 -0.00001 0.00003 0.00000 0.00003 0.80404 D24 2.86719 0.00001 0.00061 0.00000 0.00061 2.86779 D25 3.08106 0.00000 -0.00816 0.00000 -0.00816 3.07290 D26 -1.08476 0.00001 -0.00529 0.00000 -0.00529 -1.09005 D27 0.94623 0.00000 -0.00543 0.00000 -0.00543 0.94080 D28 0.96224 -0.00001 -0.00891 0.00000 -0.00891 0.95333 D29 3.07960 -0.00001 -0.00604 0.00000 -0.00604 3.07357 D30 -1.17259 -0.00001 -0.00618 0.00000 -0.00618 -1.17876 D31 -1.05342 -0.00000 -0.00853 0.00000 -0.00853 -1.06195 D32 1.06394 0.00000 -0.00566 0.00000 -0.00566 1.05829 D33 3.09494 0.00000 -0.00580 0.00000 -0.00580 3.08914 D34 -3.08750 0.00001 -0.02392 0.00000 -0.02392 -3.11142 D35 0.04955 0.00001 -0.02134 0.00000 -0.02134 0.02821 D36 1.04354 -0.00000 -0.02635 0.00000 -0.02635 1.01719 D37 -2.10260 -0.00001 -0.02377 0.00000 -0.02377 -2.12637 D38 -0.92926 -0.00000 -0.02667 0.00000 -0.02667 -0.95593 D39 2.20779 -0.00001 -0.02409 0.00000 -0.02409 2.18370 D40 -3.02074 -0.00000 -0.06130 0.00000 -0.06130 -3.08204 D41 -0.89214 -0.00002 -0.06890 0.00000 -0.06891 -0.96104 D42 1.16474 -0.00002 -0.06978 0.00000 -0.06978 1.09496 D43 0.12535 0.00000 -0.06386 0.00000 -0.06386 0.06149 D44 2.25395 -0.00001 -0.07146 0.00000 -0.07146 2.18250 D45 -1.97235 -0.00002 -0.07233 0.00000 -0.07233 -2.04468 D46 3.13433 0.00000 -0.00079 0.00000 -0.00079 3.13354 D47 -0.00393 -0.00001 -0.00089 0.00000 -0.00089 -0.00482 D48 -0.00113 0.00001 0.00045 0.00000 0.00045 -0.00067 D49 -3.13939 0.00000 0.00035 0.00000 0.00035 -3.13904 D50 -3.13110 -0.00000 0.00060 0.00000 0.00060 -3.13049 D51 0.01160 0.00000 0.00040 0.00000 0.00040 0.01199 D52 0.00468 -0.00001 -0.00057 0.00000 -0.00057 0.00412 D53 -3.13581 -0.00001 -0.00077 0.00000 -0.00077 -3.13658 D54 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D55 -3.14090 0.00000 0.00035 0.00000 0.00035 -3.14055 D56 3.13626 0.00000 0.00010 0.00000 0.00010 3.13636 D57 -0.00257 0.00001 0.00045 0.00000 0.00045 -0.00212 D58 0.00175 -0.00000 -0.00034 0.00000 -0.00034 0.00140 D59 -3.14086 0.00000 0.00018 0.00000 0.00018 -3.14068 D60 3.14056 -0.00001 -0.00070 0.00000 -0.00070 3.13987 D61 -0.00205 -0.00000 -0.00017 0.00000 -0.00017 -0.00222 D62 0.00177 0.00000 0.00023 0.00000 0.00023 0.00201 D63 3.13846 -0.00001 -0.00042 0.00000 -0.00042 3.13805 D64 -3.13880 -0.00000 -0.00029 0.00000 -0.00029 -3.13909 D65 -0.00211 -0.00001 -0.00094 0.00000 -0.00094 -0.00305 D66 -0.00506 0.00000 0.00023 0.00000 0.00023 -0.00483 D67 3.13543 0.00000 0.00044 0.00000 0.00044 3.13586 D68 3.14142 0.00001 0.00088 0.00000 0.00088 -3.14089 D69 -0.00128 0.00001 0.00109 0.00000 0.00109 -0.00019 D70 3.12596 -0.00001 -0.00173 0.00000 -0.00173 3.12423 D71 -0.01763 -0.00002 -0.00236 0.00000 -0.00236 -0.01999 D72 -0.00345 0.00000 -0.00011 0.00000 -0.00011 -0.00356 D73 3.13614 -0.00001 -0.00074 0.00000 -0.00074 3.13540 D74 -3.12389 0.00001 0.00183 0.00000 0.00183 -3.12206 D75 0.03399 0.00001 0.00203 0.00000 0.00203 0.03603 D76 0.00577 0.00000 0.00025 0.00000 0.00025 0.00602 D77 -3.11953 0.00000 0.00045 0.00000 0.00045 -3.11908 D78 -0.00109 -0.00000 -0.00018 0.00000 -0.00018 -0.00126 D79 3.13976 -0.00000 -0.00019 0.00000 -0.00019 3.13957 D80 -3.14066 0.00000 0.00046 0.00000 0.00046 -3.14021 D81 0.00018 0.00000 0.00044 0.00000 0.00044 0.00062 D82 0.00338 0.00000 0.00032 0.00000 0.00032 0.00370 D83 3.14030 0.00000 0.00034 0.00000 0.00034 3.14064 D84 -3.13746 0.00000 0.00033 0.00000 0.00033 -3.13713 D85 -0.00054 0.00000 0.00035 0.00000 0.00035 -0.00018 D86 -0.00108 0.00000 -0.00019 0.00000 -0.00019 -0.00126 D87 3.13350 -0.00000 -0.00048 0.00000 -0.00048 3.13302 D88 -3.13801 0.00000 -0.00020 0.00000 -0.00020 -3.13822 D89 -0.00343 -0.00000 -0.00050 0.00000 -0.00050 -0.00393 D90 -0.00354 -0.00000 -0.00010 0.00000 -0.00010 -0.00365 D91 3.12187 -0.00000 -0.00031 0.00000 -0.00031 3.12156 D92 -3.13816 -0.00000 0.00019 0.00000 0.00019 -3.13796 D93 -0.01274 0.00000 -0.00001 0.00000 -0.00001 -0.01275 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.141469 0.001800 NO RMS Displacement 0.023389 0.001200 NO Predicted change in Energy=-4.213232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020044 0.011000 0.003711 2 6 0 0.006677 0.036991 1.548193 3 6 0 1.397876 0.019619 2.170038 4 6 0 1.387725 0.140569 3.683194 5 6 0 2.741954 0.170739 4.362721 6 1 0 2.615004 0.198156 5.443275 7 1 0 3.333307 -0.704312 4.079854 8 1 0 3.303150 1.051908 4.038164 9 8 0 0.358955 0.211725 4.320388 10 1 0 1.933473 -0.901808 1.915042 11 1 0 2.014628 0.828052 1.764123 12 1 0 -0.521219 0.935001 1.879996 13 1 0 -0.565014 -0.809671 1.931400 14 6 0 -1.389131 0.114704 -0.603246 15 6 0 -2.558764 0.048766 0.153281 16 6 0 -3.808621 0.158934 -0.455263 17 6 0 -3.907217 0.338954 -1.827719 18 6 0 -2.745416 0.407092 -2.593701 19 6 0 -1.502698 0.293288 -1.987516 20 1 0 -0.603273 0.341699 -2.588839 21 1 0 -2.809588 0.544156 -3.666851 22 1 0 -4.878748 0.425300 -2.299604 23 1 0 -4.704223 0.105795 0.152578 24 1 0 -2.514466 -0.086050 1.225571 25 6 0 0.713024 -1.258792 -0.504121 26 6 0 1.918546 -1.205997 -1.201859 27 6 0 2.538078 -2.376815 -1.634615 28 6 0 1.963607 -3.614572 -1.375459 29 6 0 0.758003 -3.675512 -0.681622 30 6 0 0.139334 -2.508280 -0.252960 31 1 0 -0.808220 -2.572578 0.269454 32 1 0 0.294465 -4.633994 -0.479427 33 1 0 2.446007 -4.524065 -1.713320 34 1 0 3.474326 -2.315903 -2.177475 35 1 0 2.369953 -0.245767 -1.407753 36 8 0 0.801093 1.129181 -0.468471 37 1 0 0.259213 1.921419 -0.377345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544758 0.000000 3 C 2.567386 1.523951 0.000000 4 C 3.927586 2.544847 1.518016 0.000000 5 C 5.141525 3.926983 2.576284 1.515455 0.000000 6 H 6.029735 4.690523 3.496764 2.146490 1.088332 7 H 5.301351 4.245621 2.813781 2.157881 1.093355 8 H 5.304629 4.254027 2.861046 2.150674 1.093955 9 O 4.334610 2.799945 2.395885 1.212208 2.383728 10 H 2.854403 2.174504 1.095863 2.123853 2.791976 11 H 2.782982 2.168932 1.094858 2.132715 2.777368 12 H 2.160367 1.093247 2.145920 2.743485 4.170889 13 H 2.175265 1.091107 2.144203 2.790148 4.220019 14 C 1.537831 2.565738 3.932882 5.107364 6.459863 15 C 2.583418 2.920173 4.441077 5.295610 6.769924 16 C 3.858914 4.311057 5.832601 6.642979 8.131614 17 C 4.345695 5.177503 6.650418 7.644993 9.086326 18 C 3.814605 4.986610 6.325364 7.520193 8.863346 19 C 2.522581 3.852940 5.076759 6.366696 7.639215 20 H 2.686857 4.192842 5.172548 6.583534 7.716473 21 H 4.665201 5.948551 7.214373 8.473693 9.768986 22 H 5.429094 6.230867 7.716106 8.668542 10.125536 23 H 4.727562 4.913762 6.427534 7.041185 8.554243 24 H 2.815332 2.544678 4.026115 4.617181 6.126794 25 C 1.533131 2.527840 3.042119 4.466211 5.463174 26 C 2.557106 3.572541 3.625316 5.094973 5.791196 27 C 3.837483 4.729135 4.638787 5.994966 6.519175 28 C 4.338700 5.070624 5.108615 6.326349 6.918173 29 C 3.821601 4.395366 4.711199 5.831863 6.646435 30 C 2.535130 3.120923 3.720904 4.905934 5.937616 31 H 2.726081 3.018126 3.898534 4.882310 6.073249 32 H 4.678108 5.100212 5.467476 6.427991 7.247210 33 H 5.422205 6.114821 6.068288 7.211181 7.684208 34 H 4.701502 5.607255 5.354174 6.688468 7.035192 35 H 2.753223 3.795081 3.716982 5.199208 5.797433 36 O 1.443372 2.427119 2.923869 4.307878 5.293956 37 H 1.962678 2.706019 3.376768 4.575253 5.630019 6 7 8 9 10 6 H 0.000000 7 H 1.785869 0.000000 8 H 1.782351 1.756974 0.000000 9 O 2.520083 3.121498 3.074711 0.000000 10 H 3.758036 2.585526 3.193849 3.082978 0.000000 11 H 3.780659 3.074030 2.623293 3.107346 1.738326 12 H 4.803727 4.731182 4.392853 2.693203 3.066041 13 H 4.843707 4.452399 4.781906 2.757577 2.500239 14 C 7.252619 6.701017 6.666224 5.225647 4.291244 15 C 7.400961 7.120505 7.103566 5.089638 4.918088 16 C 8.721081 8.504094 8.459645 6.338637 6.301997 17 C 9.768651 9.402819 9.322354 7.484359 7.047086 18 C 9.662854 9.095187 8.999032 7.581551 6.628273 19 C 8.495951 7.822731 7.744708 6.577390 5.335306 20 H 8.654061 7.814235 7.725394 6.977119 5.316610 21 H 10.608502 9.965202 9.848383 8.599195 7.466256 22 H 10.777759 10.459988 10.368385 8.444136 8.119779 23 H 9.031672 8.982296 8.950471 6.558782 6.941222 24 H 6.646899 6.536484 6.561272 4.233569 4.574384 25 C 6.411845 5.309063 5.716682 5.056054 2.733000 26 C 6.827481 5.490876 5.871380 5.910792 3.131745 27 C 7.532126 6.007063 6.672474 6.849174 3.891177 28 C 7.839410 6.332940 7.271708 7.046852 4.264668 29 C 7.481184 6.175100 7.148612 6.347436 3.977163 30 C 6.775016 5.677062 6.410805 5.325615 3.240358 31 H 6.794398 5.929738 6.651574 5.052198 3.607813 32 H 7.988302 6.742699 7.860680 6.820804 4.727477 33 H 8.575826 6.995618 8.056410 7.949159 5.152519 34 H 8.070611 6.463070 7.071466 7.636535 4.595932 35 H 6.869768 5.590361 5.675635 6.088104 3.414948 36 O 6.253465 5.519154 5.155194 4.895955 3.329915 37 H 6.511452 6.017569 5.433077 5.000170 4.003598 11 12 13 14 15 11 H 0.000000 12 H 2.540745 0.000000 13 H 3.060174 1.745978 0.000000 14 C 4.207003 2.755476 2.821005 0.000000 15 C 4.911009 2.813991 2.806004 1.394534 0.000000 16 C 6.267665 4.106426 4.141901 2.424415 1.394491 17 C 6.943255 5.056422 5.159519 2.808982 2.413897 18 C 6.467292 5.023914 5.168289 2.426296 2.776535 19 C 5.170334 4.041380 4.177759 1.400355 2.399600 20 H 5.102767 4.508794 4.664727 2.147481 3.380677 21 H 7.269741 6.013062 6.181535 3.404086 3.860277 22 H 8.012161 6.059448 6.167240 3.892496 3.397168 23 H 6.947064 4.600987 4.597319 3.400175 2.146217 24 H 4.651700 2.333206 2.195947 2.156676 1.081639 25 C 3.345747 3.467002 2.786908 2.513041 3.584200 26 C 3.597726 4.475953 4.017767 3.611553 4.843257 27 C 4.700702 5.716635 4.980119 4.763860 5.920965 28 C 5.440265 6.121353 5.019632 5.073920 6.017386 29 C 5.276633 5.427257 4.097719 4.356841 5.056506 30 C 4.326253 4.103902 2.855312 3.055970 3.739418 31 H 4.665489 3.870313 2.434965 2.884537 3.154259 32 H 6.150319 6.102943 4.601764 5.039837 5.519916 33 H 6.397176 7.177587 6.012234 6.120354 7.031552 34 H 5.248940 6.557120 5.955490 5.660323 6.886382 35 H 3.367513 4.534576 4.481290 3.861072 5.178400 36 O 2.558871 2.702131 3.374133 2.417521 3.583645 37 H 2.977049 2.584122 3.669946 2.456071 3.424819 16 17 18 19 20 16 C 0.000000 17 C 1.387719 0.000000 18 C 2.401021 1.393252 0.000000 19 C 2.771847 2.410256 1.387358 0.000000 20 H 3.854842 3.390480 2.143146 1.083003 0.000000 21 H 3.385375 2.151582 1.083769 2.142676 2.463924 22 H 2.148887 1.083514 2.153585 3.393013 4.286062 23 H 1.083696 2.147361 3.386702 3.855505 4.938502 24 H 2.135429 3.382745 3.857896 3.389911 4.287814 25 C 4.738946 5.064715 4.370621 3.085261 2.939432 26 C 5.934719 6.059545 5.127556 3.817070 3.267821 27 C 6.935524 6.996751 6.048579 4.856116 4.262506 28 C 6.957350 7.092353 6.311323 5.259396 4.869625 29 C 5.967266 6.260491 5.709435 4.750526 4.650649 30 C 4.768784 5.192416 4.722314 3.681540 3.759013 31 H 4.121745 4.741196 4.563861 3.713409 4.087157 32 H 6.309362 6.648476 6.254885 5.457310 5.478419 33 H 7.914137 8.001593 7.214032 6.234929 5.808641 34 H 7.882395 7.852246 6.802437 5.622698 4.884556 35 H 6.264647 6.318317 5.291474 3.952737 3.252715 36 O 4.710735 4.963889 4.197111 2.883343 2.662392 37 H 4.433926 4.686887 4.029046 2.889254 2.851333 21 22 23 24 25 21 H 0.000000 22 H 2.482925 0.000000 23 H 4.286006 2.479060 0.000000 24 H 4.941665 4.275297 2.446049 0.000000 25 C 5.065795 6.109651 5.624937 3.844977 0.000000 26 C 5.611994 7.075972 6.885955 5.176706 1.393882 27 C 6.423363 7.956342 7.861828 6.241512 2.420499 28 C 6.732672 7.999526 7.786911 6.266494 2.805866 29 C 6.280517 7.155940 6.695527 5.218301 2.423646 30 C 5.446848 6.162450 5.518867 3.885344 1.397649 31 H 5.404998 5.670673 4.729290 3.163583 2.153749 32 H 6.827009 7.461342 6.917507 5.610784 3.401145 33 H 7.558070 8.859570 8.720262 7.275943 3.889395 34 H 7.062984 8.792210 8.842083 7.240068 3.397408 35 H 5.705711 7.334125 7.252737 5.551346 2.142004 36 O 4.858900 6.009084 5.633962 3.916566 2.389863 37 H 4.704810 5.686131 5.311592 3.780551 3.214928 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.415244 1.388964 0.000000 29 C 2.777771 2.400724 1.392338 0.000000 30 C 2.400406 2.771323 2.410780 1.388860 0.000000 31 H 3.386378 3.855063 3.387405 2.138706 1.083932 32 H 3.861439 3.385722 2.151309 1.083715 2.143364 33 H 3.398439 2.150663 1.083530 2.152627 3.393639 34 H 2.145733 1.083959 2.147567 3.385930 3.855248 35 H 1.080833 2.149674 3.393376 3.858600 3.380558 36 O 2.690653 4.082771 4.967621 4.809611 3.703443 37 H 3.635098 5.024815 5.877787 5.627344 4.433066 31 32 33 34 35 31 H 0.000000 32 H 2.454826 0.000000 33 H 4.281318 2.482682 0.000000 34 H 4.938982 4.285840 2.479689 0.000000 35 H 4.281104 4.942264 4.289870 2.469327 0.000000 36 O 4.103345 5.785410 6.017855 4.683532 2.287806 37 H 4.664094 6.556302 6.936221 5.615364 3.195882 36 37 36 O 0.000000 37 H 0.964146 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.173691 -0.225986 0.552817 2 6 0 0.948259 -1.092195 -0.061340 3 6 0 2.349899 -0.646033 0.337121 4 6 0 3.447816 -1.552858 -0.188824 5 6 0 4.864978 -1.188528 0.205534 6 1 0 5.569695 -1.865800 -0.273154 7 1 0 5.089516 -0.156780 -0.078201 8 1 0 4.978205 -1.251146 1.291810 9 8 0 3.213324 -2.517734 -0.884148 10 1 0 2.558570 0.368528 -0.020703 11 1 0 2.443745 -0.587772 1.426392 12 1 0 0.801915 -2.129694 0.250699 13 1 0 0.869701 -1.089032 -1.149611 14 6 0 -1.579597 -0.744365 0.206935 15 6 0 -1.817642 -1.766861 -0.710977 16 6 0 -3.116679 -2.199732 -0.975046 17 6 0 -4.195700 -1.618760 -0.323932 18 6 0 -3.969982 -0.596847 0.595794 19 6 0 -2.677400 -0.164384 0.854579 20 1 0 -2.508611 0.634005 1.566605 21 1 0 -4.804782 -0.133063 1.108209 22 1 0 -5.204644 -1.956307 -0.529108 23 1 0 -3.277931 -2.996587 -1.691577 24 1 0 -0.997053 -2.242646 -1.230789 25 6 0 -0.031425 1.232368 0.101760 26 6 0 0.274544 2.251008 1.002684 27 6 0 0.418528 3.565511 0.563065 28 6 0 0.260587 3.879824 -0.780617 29 6 0 -0.048016 2.868369 -1.686336 30 6 0 -0.194292 1.558827 -1.247433 31 1 0 -0.453069 0.786641 -1.962744 32 1 0 -0.181908 3.100537 -2.736388 33 1 0 0.371970 4.902495 -1.120876 34 1 0 0.654755 4.344677 1.278651 35 1 0 0.397422 2.013009 2.049803 36 8 0 -0.027402 -0.234178 1.988734 37 1 0 -0.356006 -1.081909 2.309594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4346973 0.2904553 0.2065086 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8937516323 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.84D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000546 -0.000049 0.000794 Ang= 0.11 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) = -809.336665670 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0042 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 0.000108432 0.000147389 -0.000075441 2 6 -0.000089284 -0.000024789 0.000060731 3 6 0.000042817 -0.000057161 0.000016492 4 6 -0.000023022 0.000034024 -0.000057747 5 6 0.000019174 -0.000019895 -0.000010589 6 1 0.000007505 0.000002903 0.000007129 7 1 -0.000011765 -0.000004348 0.000010397 8 1 -0.000005300 0.000004083 0.000006070 9 8 0.000013422 0.000003947 0.000010857 10 1 0.000009874 0.000019646 -0.000022651 11 1 -0.000006038 0.000027752 0.000019034 12 1 0.000005751 0.000009088 -0.000010456 13 1 0.000025207 0.000027924 -0.000007260 14 6 0.000081352 0.000029018 -0.000174874 15 6 -0.000113158 0.000008214 0.000017767 16 6 0.000047900 -0.000014438 0.000086282 17 6 0.000023258 0.000024993 -0.000078614 18 6 -0.000078225 -0.000023899 0.000018959 19 6 0.000037225 -0.000023896 0.000130583 20 1 -0.000009841 -0.000003404 -0.000028310 21 1 0.000016376 0.000012838 0.000001195 22 1 -0.000002199 -0.000005036 0.000003906 23 1 -0.000002953 -0.000007066 -0.000004078 24 1 -0.000002052 -0.000005279 -0.000008233 25 6 -0.000017900 -0.000070075 0.000039904 26 6 0.000033388 -0.000010509 -0.000050075 27 6 -0.000002195 0.000035780 -0.000002825 28 6 -0.000022421 -0.000017319 0.000019424 29 6 0.000033279 -0.000016459 -0.000027781 30 6 -0.000007390 0.000066587 -0.000011155 31 1 0.000007308 -0.000019472 0.000004972 32 1 0.000000473 -0.000005128 0.000004331 33 1 -0.000010836 -0.000004585 -0.000001696 34 1 -0.000001754 0.000000976 0.000002959 35 1 -0.000001356 -0.000007587 0.000017575 36 8 -0.000109405 -0.000137637 0.000085264 37 1 0.000004352 0.000022820 0.000007953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174874 RMS 0.000044832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175896 RMS 0.000021897 Search for a local minimum. Step number 21 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.50D-06 DEPred=-4.21D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 4.0583D-01 5.3755D-01 Trust test= 8.30D-01 RLast= 1.79D-01 DXMaxT set to 4.06D-01 ITU= 1 -1 1 -1 1 1 1 0 0 0 -1 0 1 1 1 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00001 0.00126 0.00219 0.00285 0.00398 Eigenvalues --- 0.00495 0.00666 0.01544 0.01595 0.02001 Eigenvalues --- 0.02064 0.02153 0.02168 0.02174 0.02182 Eigenvalues --- 0.02190 0.02199 0.02205 0.02210 0.02212 Eigenvalues --- 0.02220 0.02227 0.02243 0.02292 0.02522 Eigenvalues --- 0.02829 0.03658 0.04012 0.04719 0.05264 Eigenvalues --- 0.05346 0.06898 0.07358 0.08043 0.08503 Eigenvalues --- 0.09808 0.10113 0.12167 0.13038 0.15068 Eigenvalues --- 0.15929 0.15984 0.15989 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16027 0.16033 Eigenvalues --- 0.16149 0.16340 0.16818 0.17512 0.18564 Eigenvalues --- 0.20828 0.21989 0.22003 0.22031 0.22124 Eigenvalues --- 0.22265 0.23598 0.23877 0.24794 0.25037 Eigenvalues --- 0.25589 0.26435 0.28099 0.29771 0.30625 Eigenvalues --- 0.30895 0.31894 0.32749 0.34158 0.34316 Eigenvalues --- 0.34357 0.34460 0.34721 0.35014 0.35055 Eigenvalues --- 0.35485 0.35515 0.35527 0.35550 0.35553 Eigenvalues --- 0.35572 0.35582 0.35596 0.35859 0.36190 Eigenvalues --- 0.37324 0.42320 0.42526 0.43162 0.43643 Eigenvalues --- 0.45151 0.46341 0.46764 0.46862 0.47051 Eigenvalues --- 0.47339 0.47463 0.47699 0.55114 0.99036 Eigenvalue 1 is 1.33D-05 Eigenvector: D45 D44 D42 D41 D43 1 -0.38197 -0.38130 -0.36982 -0.36915 -0.33973 D40 D38 D36 D39 D37 1 -0.32758 -0.19584 -0.19479 -0.18357 -0.18253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.97576309D-06. 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. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.72942 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.27058 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00219477 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91917 0.00002 -0.00012 0.00000 -0.00012 2.91905 R2 2.90608 0.00001 -0.00006 0.00000 -0.00006 2.90602 R3 2.89720 0.00005 -0.00009 0.00000 -0.00009 2.89710 R4 2.72758 -0.00018 0.00022 0.00000 0.00022 2.72780 R5 2.87985 0.00003 -0.00007 0.00000 -0.00007 2.87978 R6 2.06594 0.00000 -0.00000 0.00000 -0.00000 2.06594 R7 2.06189 -0.00004 0.00005 0.00000 0.00005 2.06195 R8 2.86863 -0.00003 0.00007 0.00000 0.00007 2.86871 R9 2.07088 -0.00001 -0.00001 0.00000 -0.00001 2.07087 R10 2.06898 0.00001 0.00001 0.00000 0.00001 2.06899 R11 2.86380 0.00001 -0.00003 0.00000 -0.00003 2.86377 R12 2.29074 -0.00001 0.00000 0.00000 0.00000 2.29074 R13 2.05665 0.00001 -0.00001 0.00000 -0.00001 2.05664 R14 2.06614 -0.00001 0.00007 0.00000 0.00007 2.06621 R15 2.06728 -0.00000 -0.00006 0.00000 -0.00006 2.06722 R16 2.63529 0.00009 -0.00009 0.00000 -0.00009 2.63520 R17 2.64629 -0.00009 0.00007 0.00000 0.00007 2.64635 R18 2.63521 -0.00005 0.00005 0.00000 0.00005 2.63526 R19 2.04400 -0.00001 0.00001 0.00000 0.00001 2.04401 R20 2.62241 0.00005 -0.00004 0.00000 -0.00004 2.62237 R21 2.04789 -0.00000 -0.00000 0.00000 -0.00000 2.04789 R22 2.63286 -0.00004 0.00004 0.00000 0.00004 2.63291 R23 2.04755 -0.00000 0.00000 0.00000 0.00000 2.04755 R24 2.62173 0.00004 -0.00004 0.00000 -0.00004 2.62169 R25 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R26 2.04658 0.00001 0.00000 0.00000 0.00000 2.04658 R27 2.63406 0.00003 -0.00005 0.00000 -0.00005 2.63401 R28 2.64117 -0.00003 0.00004 0.00000 0.00004 2.64121 R29 2.63338 -0.00002 0.00000 0.00000 0.00000 2.63339 R30 2.04248 -0.00001 0.00002 0.00000 0.00002 2.04249 R31 2.62476 0.00002 -0.00002 0.00000 -0.00002 2.62475 R32 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R33 2.63114 -0.00003 0.00003 0.00000 0.00003 2.63116 R34 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R35 2.62457 0.00002 -0.00002 0.00000 -0.00002 2.62454 R36 2.04792 0.00001 -0.00000 0.00000 -0.00000 2.04792 R37 2.04833 -0.00000 0.00001 0.00000 0.00001 2.04834 R38 1.82197 0.00002 -0.00000 0.00000 -0.00000 1.82197 A1 1.96660 0.00003 -0.00006 0.00000 -0.00006 1.96654 A2 1.92733 0.00001 -0.00001 0.00000 -0.00001 1.92732 A3 1.89518 -0.00004 0.00004 0.00000 0.00004 1.89523 A4 1.91698 -0.00003 0.00013 0.00000 0.00013 1.91711 A5 1.89072 0.00001 -0.00006 0.00000 -0.00006 1.89066 A6 1.86365 0.00003 -0.00005 0.00000 -0.00005 1.86360 A7 1.98219 -0.00007 0.00018 0.00000 0.00018 1.98237 A8 1.89805 0.00002 0.00003 0.00000 0.00003 1.89808 A9 1.92050 0.00002 -0.00015 0.00000 -0.00015 1.92035 A10 1.90321 0.00002 -0.00007 0.00000 -0.00007 1.90314 A11 1.90303 0.00002 0.00005 0.00000 0.00005 1.90308 A12 1.85229 -0.00001 -0.00006 0.00000 -0.00006 1.85224 A13 1.98202 0.00001 -0.00003 0.00000 -0.00003 1.98199 A14 1.93993 -0.00001 0.00014 0.00000 0.00014 1.94007 A15 1.93322 0.00001 -0.00015 0.00000 -0.00015 1.93307 A16 1.87780 0.00002 0.00013 0.00000 0.00013 1.87793 A17 1.89072 -0.00002 -0.00009 0.00000 -0.00009 1.89063 A18 1.83306 0.00000 0.00000 0.00000 0.00000 1.83306 A19 2.02926 -0.00000 0.00002 0.00000 0.00002 2.02928 A20 2.13450 0.00002 -0.00004 0.00000 -0.00004 2.13446 A21 2.11943 -0.00002 0.00002 0.00000 0.00002 2.11944 A22 1.91926 0.00001 -0.00001 0.00000 -0.00001 1.91926 A23 1.92984 -0.00001 -0.00054 0.00000 -0.00054 1.92930 A24 1.91923 -0.00000 0.00054 0.00000 0.00054 1.91977 A25 1.91784 -0.00001 -0.00029 0.00000 -0.00029 1.91755 A26 1.91146 -0.00001 0.00038 0.00000 0.00038 1.91183 A27 1.86549 0.00001 -0.00007 0.00000 -0.00008 1.86541 A28 2.15466 -0.00002 0.00010 0.00000 0.00010 2.15476 A29 2.06356 0.00004 -0.00016 0.00000 -0.00016 2.06341 A30 2.06494 -0.00001 0.00006 0.00000 0.00006 2.06499 A31 2.10745 0.00001 -0.00005 0.00000 -0.00005 2.10740 A32 2.10522 -0.00000 0.00002 0.00000 0.00002 2.10525 A33 2.07051 -0.00001 0.00003 0.00000 0.00003 2.07054 A34 2.10078 -0.00001 0.00001 0.00000 0.00001 2.10079 A35 2.08526 0.00001 -0.00003 0.00000 -0.00003 2.08524 A36 2.09714 -0.00000 0.00001 0.00000 0.00001 2.09715 A37 2.08384 -0.00001 0.00003 0.00000 0.00003 2.08387 A38 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A39 2.09944 0.00001 -0.00003 0.00000 -0.00003 2.09941 A40 2.09753 0.00002 -0.00003 0.00000 -0.00003 2.09750 A41 2.09579 0.00001 -0.00003 0.00000 -0.00003 2.09576 A42 2.08986 -0.00003 0.00006 0.00000 0.00006 2.08992 A43 2.11183 0.00001 -0.00002 0.00000 -0.00002 2.11181 A44 2.07969 0.00003 -0.00007 0.00000 -0.00007 2.07962 A45 2.09167 -0.00003 0.00009 0.00000 0.00009 2.09176 A46 2.12394 0.00001 0.00005 0.00000 0.00005 2.12398 A47 2.08907 0.00000 -0.00006 0.00000 -0.00006 2.08901 A48 2.07010 -0.00001 0.00001 0.00000 0.00001 2.07011 A49 2.10381 0.00000 -0.00002 0.00000 -0.00002 2.10379 A50 2.08313 -0.00001 0.00002 0.00000 0.00002 2.08316 A51 2.09624 0.00001 -0.00001 0.00000 -0.00001 2.09623 A52 2.10238 -0.00000 0.00002 0.00000 0.00002 2.10240 A53 2.08554 -0.00000 -0.00001 0.00000 -0.00001 2.08552 A54 2.09527 0.00000 -0.00000 0.00000 -0.00000 2.09527 A55 2.08301 -0.00000 0.00001 0.00000 0.00001 2.08302 A56 2.10097 0.00001 -0.00004 0.00000 -0.00004 2.10093 A57 2.09919 -0.00001 0.00003 0.00000 0.00003 2.09922 A58 2.09755 0.00000 -0.00003 0.00000 -0.00003 2.09752 A59 2.09677 -0.00000 0.00001 0.00000 0.00001 2.09678 A60 2.08885 -0.00000 0.00002 0.00000 0.00002 2.08887 A61 2.10950 0.00000 0.00002 0.00000 0.00002 2.10952 A62 2.09262 0.00002 -0.00007 0.00000 -0.00007 2.09255 A63 2.08094 -0.00002 0.00006 0.00000 0.00006 2.08100 A64 1.87708 0.00002 -0.00004 0.00000 -0.00004 1.87705 D1 -3.08116 0.00000 -0.00003 0.00000 -0.00003 -3.08119 D2 -0.95872 -0.00001 0.00003 0.00000 0.00003 -0.95869 D3 1.06330 0.00000 -0.00011 0.00000 -0.00011 1.06319 D4 1.05120 0.00002 -0.00015 0.00000 -0.00015 1.05106 D5 -3.10954 0.00000 -0.00009 0.00000 -0.00009 -3.10963 D6 -1.08752 0.00002 -0.00023 0.00000 -0.00023 -1.08775 D7 -0.98663 0.00000 -0.00011 0.00000 -0.00011 -0.98674 D8 1.13581 -0.00001 -0.00005 0.00000 -0.00005 1.13576 D9 -3.12536 0.00001 -0.00019 0.00000 -0.00019 -3.12555 D10 -0.14817 -0.00001 0.00098 0.00000 0.00098 -0.14719 D11 2.98605 -0.00001 0.00081 0.00000 0.00081 2.98686 D12 2.00841 -0.00001 0.00102 0.00000 0.00102 2.00942 D13 -1.14055 0.00000 0.00085 0.00000 0.00085 -1.13970 D14 -2.24527 0.00001 0.00100 0.00000 0.00100 -2.24427 D15 0.88896 0.00002 0.00083 0.00000 0.00083 0.88979 D16 -1.98919 0.00001 0.00065 0.00000 0.00065 -1.98853 D17 1.13846 0.00002 0.00038 0.00000 0.00038 1.13884 D18 2.11461 -0.00001 0.00064 0.00000 0.00064 2.11525 D19 -1.04093 0.00000 0.00037 0.00000 0.00037 -1.04056 D20 0.06812 -0.00002 0.00067 0.00000 0.00067 0.06879 D21 -3.08742 -0.00001 0.00040 0.00000 0.00040 -3.08703 D22 -1.33709 0.00000 -0.00052 0.00000 -0.00052 -1.33762 D23 0.80404 0.00002 -0.00060 0.00000 -0.00060 0.80344 D24 2.86779 -0.00000 -0.00051 0.00000 -0.00051 2.86729 D25 3.07290 -0.00001 -0.00081 0.00000 -0.00081 3.07209 D26 -1.09005 0.00001 -0.00056 0.00000 -0.00056 -1.09061 D27 0.94080 0.00001 -0.00056 0.00000 -0.00056 0.94024 D28 0.95333 0.00000 -0.00092 0.00000 -0.00092 0.95241 D29 3.07357 0.00002 -0.00067 0.00000 -0.00067 3.07290 D30 -1.17876 0.00002 -0.00067 0.00000 -0.00067 -1.17943 D31 -1.06195 -0.00001 -0.00084 0.00000 -0.00084 -1.06279 D32 1.05829 0.00001 -0.00059 0.00000 -0.00059 1.05770 D33 3.08914 0.00001 -0.00059 0.00000 -0.00059 3.08855 D34 -3.11142 -0.00001 -0.00199 0.00000 -0.00199 -3.11341 D35 0.02821 -0.00001 -0.00171 0.00000 -0.00171 0.02650 D36 1.01719 -0.00002 -0.00225 0.00000 -0.00225 1.01494 D37 -2.12637 -0.00001 -0.00197 0.00000 -0.00197 -2.12833 D38 -0.95593 -0.00002 -0.00227 0.00000 -0.00227 -0.95820 D39 2.18370 -0.00001 -0.00199 0.00000 -0.00199 2.18170 D40 -3.08204 0.00000 -0.00570 0.00000 -0.00570 -3.08774 D41 -0.96104 -0.00000 -0.00642 0.00000 -0.00642 -0.96746 D42 1.09496 0.00000 -0.00651 0.00000 -0.00651 1.08846 D43 0.06149 -0.00001 -0.00597 0.00000 -0.00597 0.05552 D44 2.18250 -0.00001 -0.00670 0.00000 -0.00670 2.17580 D45 -2.04468 -0.00000 -0.00678 0.00000 -0.00678 -2.05147 D46 3.13354 0.00000 -0.00009 0.00000 -0.00009 3.13346 D47 -0.00482 -0.00000 -0.00019 0.00000 -0.00019 -0.00501 D48 -0.00067 -0.00000 0.00008 0.00000 0.00008 -0.00059 D49 -3.13904 -0.00001 -0.00002 0.00000 -0.00002 -3.13906 D50 -3.13049 -0.00000 0.00007 0.00000 0.00007 -3.13042 D51 0.01199 -0.00000 0.00003 0.00000 0.00003 0.01203 D52 0.00412 0.00000 -0.00009 0.00000 -0.00009 0.00403 D53 -3.13658 0.00000 -0.00013 0.00000 -0.00013 -3.13671 D54 -0.00207 -0.00000 -0.00002 0.00000 -0.00002 -0.00208 D55 -3.14055 -0.00000 0.00006 0.00000 0.00006 -3.14049 D56 3.13636 0.00000 0.00008 0.00000 0.00008 3.13644 D57 -0.00212 0.00000 0.00016 0.00000 0.00016 -0.00196 D58 0.00140 0.00001 -0.00004 0.00000 -0.00004 0.00136 D59 -3.14068 0.00000 0.00005 0.00000 0.00005 -3.14063 D60 3.13987 0.00001 -0.00012 0.00000 -0.00012 3.13974 D61 -0.00222 0.00000 -0.00003 0.00000 -0.00003 -0.00225 D62 0.00201 -0.00000 0.00004 0.00000 0.00004 0.00204 D63 3.13805 0.00000 -0.00012 0.00000 -0.00012 3.13793 D64 -3.13909 0.00000 -0.00005 0.00000 -0.00005 -3.13915 D65 -0.00305 0.00001 -0.00021 0.00000 -0.00021 -0.00326 D66 -0.00483 -0.00000 0.00003 0.00000 0.00003 -0.00480 D67 3.13586 -0.00000 0.00007 0.00000 0.00007 3.13593 D68 -3.14089 -0.00001 0.00018 0.00000 0.00018 -3.14070 D69 -0.00019 -0.00001 0.00022 0.00000 0.00022 0.00003 D70 3.12423 0.00001 -0.00032 0.00000 -0.00032 3.12391 D71 -0.01999 0.00001 -0.00042 0.00000 -0.00042 -0.02041 D72 -0.00356 0.00000 -0.00004 0.00000 -0.00004 -0.00361 D73 3.13540 0.00001 -0.00015 0.00000 -0.00015 3.13526 D74 -3.12206 -0.00001 0.00035 0.00000 0.00035 -3.12171 D75 0.03603 -0.00001 0.00035 0.00000 0.00035 0.03638 D76 0.00602 -0.00000 0.00009 0.00000 0.00009 0.00610 D77 -3.11908 -0.00000 0.00008 0.00000 0.00008 -3.11900 D78 -0.00126 0.00000 -0.00004 0.00000 -0.00004 -0.00130 D79 3.13957 0.00000 -0.00002 0.00000 -0.00002 3.13955 D80 -3.14021 -0.00000 0.00007 0.00000 0.00007 -3.14014 D81 0.00062 -0.00000 0.00009 0.00000 0.00009 0.00071 D82 0.00370 -0.00000 0.00008 0.00000 0.00008 0.00378 D83 3.14064 -0.00000 0.00008 0.00000 0.00008 3.14073 D84 -3.13713 -0.00000 0.00006 0.00000 0.00006 -3.13707 D85 -0.00018 -0.00000 0.00006 0.00000 0.00006 -0.00012 D86 -0.00126 0.00000 -0.00004 0.00000 -0.00004 -0.00130 D87 3.13302 0.00000 -0.00009 0.00000 -0.00009 3.13293 D88 -3.13822 0.00000 -0.00004 0.00000 -0.00004 -3.13826 D89 -0.00393 0.00000 -0.00010 0.00000 -0.00010 -0.00403 D90 -0.00365 -0.00000 -0.00005 0.00000 -0.00005 -0.00369 D91 3.12156 0.00000 -0.00004 0.00000 -0.00004 3.12152 D92 -3.13796 -0.00000 0.00001 0.00000 0.00001 -3.13795 D93 -0.01275 0.00000 0.00001 0.00000 0.00001 -0.01274 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.012421 0.001800 NO RMS Displacement 0.002195 0.001200 NO Predicted change in Energy=-1.391057D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019849 0.011095 0.003594 2 6 0 0.006702 0.036910 1.548019 3 6 0 1.397847 0.019706 2.169903 4 6 0 1.387622 0.141617 3.683019 5 6 0 2.741739 0.169308 4.362845 6 1 0 2.614550 0.203490 5.443173 7 1 0 3.328363 -0.710699 4.085420 8 1 0 3.307936 1.045335 4.033198 9 8 0 0.358838 0.215085 4.319928 10 1 0 1.933519 -0.901798 1.915376 11 1 0 2.014535 0.827991 1.763587 12 1 0 -0.521339 0.934757 1.880030 13 1 0 -0.564910 -0.809914 1.931065 14 6 0 -1.389437 0.114597 -0.603055 15 6 0 -2.558914 0.049492 0.153699 16 6 0 -3.808845 0.159552 -0.454775 17 6 0 -3.907585 0.338642 -1.827323 18 6 0 -2.745874 0.406014 -2.593550 19 6 0 -1.503122 0.292329 -1.987462 20 1 0 -0.603710 0.340189 -2.588848 21 1 0 -2.810221 0.542241 -3.666797 22 1 0 -4.879157 0.424947 -2.299131 23 1 0 -4.704362 0.107132 0.153249 24 1 0 -2.514485 -0.084668 1.226072 25 6 0 0.713132 -1.258391 -0.504446 26 6 0 1.918908 -1.205275 -1.201671 27 6 0 2.538848 -2.375936 -1.634276 28 6 0 1.964558 -3.613833 -1.375436 29 6 0 0.758644 -3.675104 -0.682137 30 6 0 0.139558 -2.508035 -0.253677 31 1 0 -0.808240 -2.572493 0.268283 32 1 0 0.295200 -4.633697 -0.480266 33 1 0 2.447357 -4.523175 -1.713135 34 1 0 3.475299 -2.314776 -2.176763 35 1 0 2.370169 -0.244930 -1.407388 36 8 0 0.800576 1.129616 -0.468676 37 1 0 0.258298 1.921611 -0.377831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544697 0.000000 3 C 2.567459 1.523916 0.000000 4 C 3.927596 2.544825 1.518054 0.000000 5 C 5.141672 3.926984 2.576320 1.515441 0.000000 6 H 6.029802 4.690507 3.496919 2.146467 1.088326 7 H 5.303636 4.246264 2.815953 2.157509 1.093391 8 H 5.302724 4.253373 2.858710 2.151032 1.093925 9 O 4.334428 2.799862 2.395897 1.212208 2.383728 10 H 2.854894 2.174569 1.095856 2.123978 2.791163 11 H 2.782745 2.168795 1.094861 2.132685 2.778278 12 H 2.160336 1.093247 2.145838 2.742986 4.171086 13 H 2.175119 1.091135 2.144232 2.790544 4.219758 14 C 1.537799 2.565611 3.932843 5.107174 6.459859 15 C 2.583414 2.920047 4.440938 5.295256 6.769652 16 C 3.858891 4.310988 5.832507 6.642660 8.131403 17 C 4.345605 5.177414 6.650350 7.644731 9.086274 18 C 3.814492 4.986533 6.325358 7.520042 8.863485 19 C 2.522466 3.852847 5.076773 6.366590 7.639396 20 H 2.686611 4.192642 5.172489 6.583400 7.716687 21 H 4.665103 5.948506 7.214427 8.473618 9.769263 22 H 5.429004 6.230791 7.716040 8.668272 10.125480 23 H 4.727557 4.913699 6.427402 7.040792 8.553888 24 H 2.815400 2.544566 4.025923 4.616735 6.126316 25 C 1.533081 2.527738 3.042122 4.466523 5.462975 26 C 2.557077 3.572163 3.624858 5.094760 5.790542 27 C 3.837432 4.728698 4.638185 5.994749 6.518043 28 C 4.338630 5.070278 5.108150 6.326471 6.916939 29 C 3.821531 4.395231 4.711086 5.832457 6.645600 30 C 2.535060 3.120978 3.721089 4.906720 5.937321 31 H 2.725934 3.018417 3.899035 4.883506 6.073324 32 H 4.678036 5.100171 5.467485 6.428838 7.246388 33 H 5.422135 6.114433 6.067720 7.211227 7.682681 34 H 4.701463 5.606745 5.353421 6.687997 7.033865 35 H 2.753256 3.794712 3.716511 5.198756 5.797003 36 O 1.443489 2.427200 2.924163 4.307823 5.294705 37 H 1.962757 2.706344 3.377390 4.575397 5.631346 6 7 8 9 10 6 H 0.000000 7 H 1.785711 0.000000 8 H 1.782560 1.756929 0.000000 9 O 2.519932 3.119319 3.077127 0.000000 10 H 3.759098 2.586736 3.188341 3.083654 0.000000 11 H 3.780129 3.079711 2.621308 3.106745 1.738325 12 H 4.802556 4.731963 4.394508 2.691791 3.066026 13 H 4.844673 4.450693 4.781198 2.758731 2.500168 14 C 7.252358 6.702280 6.665316 5.225163 4.291573 15 C 7.400472 7.120137 7.103672 5.089023 4.918376 16 C 8.720535 8.503555 8.460206 6.338016 6.302287 17 C 9.768144 9.403223 9.322493 7.483737 7.047339 18 C 9.662510 9.096816 8.998397 7.581020 6.628538 19 C 8.495732 7.824909 7.743490 6.576931 5.335596 20 H 8.653857 7.817379 7.723321 6.976627 5.316775 21 H 10.608226 9.967395 9.847582 8.598706 7.466524 22 H 10.777197 10.460190 10.368788 8.443493 8.120030 23 H 9.031006 8.980841 8.951601 6.558114 6.941506 24 H 6.646351 6.535034 6.561818 4.232940 4.574668 25 C 6.413007 5.310958 5.712300 5.056801 2.733503 26 C 6.828067 5.494043 5.865023 5.910947 3.131819 27 C 7.533223 6.009265 6.664597 6.849699 3.890955 28 C 7.841421 6.333175 7.264010 7.048129 4.264451 29 C 7.483802 6.174200 7.142536 6.349336 3.977264 30 C 6.777319 5.676853 6.406431 5.327413 3.240846 31 H 6.797137 5.928601 6.648772 5.054551 3.608515 32 H 7.991552 6.740585 7.854893 6.823240 4.727606 33 H 8.577999 6.995312 8.047934 7.950526 5.152134 34 H 8.071306 6.466033 7.062717 7.636721 4.595562 35 H 6.869570 5.595178 5.669582 6.087628 3.415098 36 O 6.252853 5.524152 5.153719 4.895122 3.330751 37 H 6.510604 6.022870 5.433722 4.999128 4.004598 11 12 13 14 15 11 H 0.000000 12 H 2.540790 0.000000 13 H 3.060117 1.745961 0.000000 14 C 4.206775 2.755354 2.820697 0.000000 15 C 4.910625 2.813473 2.806004 1.394487 0.000000 16 C 6.267352 4.106088 4.141885 2.424364 1.394518 17 C 6.943026 5.056332 5.159277 2.808932 2.413912 18 C 6.467164 5.024047 5.167904 2.426297 2.776588 19 C 5.170224 4.041548 4.177324 1.400391 2.399633 20 H 5.102632 4.509009 4.664103 2.147471 3.380665 21 H 7.269732 6.013347 6.181085 3.404118 3.860330 22 H 8.011936 6.059363 6.167023 3.892446 3.397186 23 H 6.946684 4.600481 4.597463 3.400115 2.146222 24 H 4.651225 2.332278 2.196324 2.156652 1.081645 25 C 3.345237 3.466921 2.786797 2.513089 3.584690 26 C 3.596675 4.475648 4.017424 3.611862 4.843796 27 C 4.699524 5.716273 4.979698 4.764199 5.921717 28 C 5.439280 6.121064 5.019275 5.074154 6.018306 29 C 5.276049 5.427143 4.097552 4.356873 5.057413 30 C 4.325964 4.103938 2.855344 3.055828 3.740140 31 H 4.665542 3.870510 2.435311 2.884002 3.154805 32 H 6.149880 6.102902 4.601698 5.039779 5.520882 33 H 6.396085 7.177257 6.011843 6.120636 7.032574 34 H 5.247587 6.556687 5.955010 5.660747 6.887129 35 H 3.366410 4.534269 4.480978 3.861457 5.178759 36 O 2.558842 2.702193 3.374179 2.417536 3.583322 37 H 2.977591 2.584502 3.670136 2.455821 3.424038 16 17 18 19 20 16 C 0.000000 17 C 1.387700 0.000000 18 C 2.401043 1.393275 0.000000 19 C 2.771843 2.410235 1.387336 0.000000 20 H 3.854839 3.390503 2.143181 1.083004 0.000000 21 H 3.385378 2.151586 1.083770 2.142693 2.464040 22 H 2.148872 1.083515 2.153587 3.392984 4.286090 23 H 1.083694 2.147351 3.386726 3.855500 4.938498 24 H 2.135476 3.382771 3.857956 3.389953 4.287794 25 C 4.739336 5.064735 4.370278 3.084777 2.938411 26 C 5.935297 6.059962 5.127745 3.817142 3.267464 27 C 6.936362 6.997335 6.048780 4.856120 4.261949 28 C 6.958321 7.092836 6.311192 5.259038 4.868538 29 C 5.968102 6.260615 5.708824 4.749735 4.649100 30 C 4.769312 5.192234 4.721483 3.680549 3.757372 31 H 4.121955 4.740486 4.562457 3.711933 4.085186 32 H 6.310235 6.648467 6.254022 5.456311 5.476650 33 H 7.915268 8.002224 7.213992 6.234630 5.807598 34 H 7.883291 7.853006 6.802897 5.622944 4.884359 35 H 6.265085 6.318790 5.291939 3.953165 3.253025 36 O 4.710411 4.963703 4.197142 2.883537 2.662770 37 H 4.433105 4.686299 4.028833 2.889302 2.851762 21 22 23 24 25 21 H 0.000000 22 H 2.482894 0.000000 23 H 4.286005 2.479058 0.000000 24 H 4.941725 4.275329 2.446078 0.000000 25 C 5.065250 6.109683 5.625519 3.845755 0.000000 26 C 5.612069 7.076421 6.886649 5.177323 1.393858 27 C 6.423351 7.956996 7.862885 6.242409 2.420467 28 C 6.732147 8.000087 7.788257 6.267749 2.805851 29 C 6.279411 7.156109 6.696836 5.219757 2.423664 30 C 5.445619 6.162286 5.519805 3.886683 1.397670 31 H 5.403179 5.669976 4.730052 3.165107 2.153728 32 H 6.825537 7.461375 6.918990 5.612449 3.401168 33 H 7.557603 8.860311 8.721824 7.277304 3.889380 34 H 7.063322 8.793065 8.843158 7.240868 3.397375 35 H 5.706226 7.334622 7.253174 5.551634 2.142004 36 O 4.859100 6.008868 5.633526 3.916157 2.389875 37 H 4.704866 5.685494 5.310591 3.779680 3.214858 26 27 28 29 30 26 C 0.000000 27 C 1.393528 0.000000 28 C 2.415250 1.388956 0.000000 29 C 2.777802 2.400736 1.392352 0.000000 30 C 2.400409 2.771299 2.410759 1.388847 0.000000 31 H 3.386352 3.855044 3.387419 2.138732 1.083936 32 H 3.861467 3.385732 2.151326 1.083712 2.143364 33 H 3.398428 2.150633 1.083530 2.152657 3.393633 34 H 2.145728 1.083961 2.147560 3.385943 3.855227 35 H 1.080842 2.149678 3.393383 3.858639 3.380579 36 O 2.690662 4.082781 4.967633 4.809642 3.703467 37 H 3.635073 5.024785 5.877727 5.627270 4.432975 31 32 33 34 35 31 H 0.000000 32 H 2.454886 0.000000 33 H 4.281365 2.482733 0.000000 34 H 4.938964 4.285851 2.479645 0.000000 35 H 4.281087 4.942299 4.289850 2.469314 0.000000 36 O 4.103292 5.785439 6.017857 4.683539 2.287833 37 H 4.663897 6.556212 6.936157 5.615356 3.195917 36 37 36 O 0.000000 37 H 0.964145 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.173843 -0.225822 0.552686 2 6 0 0.948018 -1.092024 -0.061489 3 6 0 2.349759 -0.646165 0.336825 4 6 0 3.447367 -1.553851 -0.188389 5 6 0 4.864859 -1.188342 0.203636 6 1 0 5.568858 -1.870035 -0.269791 7 1 0 5.090458 -0.159167 -0.088610 8 1 0 4.978053 -1.242033 1.290363 9 8 0 3.212351 -2.520095 -0.881633 10 1 0 2.558932 0.368147 -0.021389 11 1 0 2.443414 -0.587480 1.426093 12 1 0 0.801621 -2.129548 0.250441 13 1 0 0.869270 -1.088777 -1.149774 14 6 0 -1.579710 -0.744151 0.206714 15 6 0 -1.817772 -1.767306 -0.710386 16 6 0 -3.116899 -2.200037 -0.974380 17 6 0 -4.195890 -1.618259 -0.323978 18 6 0 -3.970125 -0.595678 0.595029 19 6 0 -2.677500 -0.163370 0.853742 20 1 0 -2.508543 0.635473 1.565220 21 1 0 -4.804956 -0.131217 1.106781 22 1 0 -5.204879 -1.955727 -0.529064 23 1 0 -3.278189 -2.997478 -1.690248 24 1 0 -0.997189 -2.243673 -1.229688 25 6 0 -0.031374 1.232533 0.101862 26 6 0 0.275389 2.250923 1.002761 27 6 0 0.419896 3.565385 0.563186 28 6 0 0.261733 3.879884 -0.780419 29 6 0 -0.047720 2.868668 -1.686137 30 6 0 -0.194561 1.559193 -1.247265 31 1 0 -0.454032 0.787151 -1.962488 32 1 0 -0.181877 3.101000 -2.736117 33 1 0 0.373611 4.902527 -1.120600 34 1 0 0.656727 4.344377 1.278765 35 1 0 0.398388 2.012811 2.049848 36 8 0 -0.027675 -0.234168 1.988731 37 1 0 -0.356833 -1.081719 2.309492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4346734 0.2904948 0.2064935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8983256767 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.83D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000064 -0.000010 0.000095 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) = -809.336665640 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0042 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 0.000136508 0.000198776 -0.000098044 2 6 -0.000122401 -0.000030735 0.000090114 3 6 0.000059639 -0.000056800 0.000020713 4 6 -0.000029484 0.000037866 -0.000072584 5 6 0.000024801 -0.000029129 -0.000015750 6 1 0.000008842 0.000003471 0.000008382 7 1 -0.000012937 -0.000003369 0.000012324 8 1 -0.000007602 0.000007309 0.000008677 9 8 0.000015695 0.000006698 0.000013066 10 1 0.000008073 0.000019789 -0.000025866 11 1 -0.000003285 0.000031964 0.000023931 12 1 0.000012627 0.000007456 -0.000013726 13 1 0.000032045 0.000034161 -0.000006996 14 6 0.000112829 0.000037552 -0.000223461 15 6 -0.000139958 -0.000002184 0.000019433 16 6 0.000055246 -0.000009022 0.000103054 17 6 0.000026822 0.000032920 -0.000089309 18 6 -0.000089612 -0.000035094 0.000021039 19 6 0.000032925 -0.000025557 0.000152406 20 1 -0.000014934 -0.000006775 -0.000034570 21 1 0.000019850 0.000020300 0.000002503 22 1 -0.000003097 -0.000008500 0.000004841 23 1 -0.000005372 -0.000010956 -0.000005758 24 1 -0.000004691 -0.000002298 -0.000013374 25 6 -0.000027738 -0.000098747 0.000056954 26 6 0.000041005 -0.000005387 -0.000064621 27 6 0.000003964 0.000037775 -0.000004958 28 6 -0.000025170 -0.000021031 0.000022635 29 6 0.000041239 -0.000015650 -0.000038943 30 6 -0.000007708 0.000082991 -0.000008700 31 1 0.000010263 -0.000024796 0.000006025 32 1 0.000000822 -0.000006673 0.000005820 33 1 -0.000014730 -0.000006853 -0.000002049 34 1 -0.000002921 -0.000000189 0.000003751 35 1 -0.000002158 -0.000012201 0.000023921 36 8 -0.000134254 -0.000171434 0.000107951 37 1 0.000004858 0.000024351 0.000011170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223461 RMS 0.000056528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222535 RMS 0.000028231 Search for a local minimum. Step number 22 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 3.02D-08 DEPred=-1.39D-08 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.68D-02 DXMaxT set to 2.03D-01 ITU= -1 1 -1 1 -1 1 1 1 0 0 0 -1 0 1 1 1 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00001 0.00162 0.00206 0.00277 0.00351 Eigenvalues --- 0.00471 0.00675 0.01550 0.01640 0.01927 Eigenvalues --- 0.02056 0.02139 0.02166 0.02174 0.02176 Eigenvalues --- 0.02190 0.02199 0.02205 0.02209 0.02212 Eigenvalues --- 0.02220 0.02228 0.02236 0.02292 0.02525 Eigenvalues --- 0.02795 0.03681 0.03886 0.04751 0.05265 Eigenvalues --- 0.05353 0.06896 0.07242 0.08130 0.08520 Eigenvalues --- 0.09753 0.10085 0.12164 0.13124 0.15441 Eigenvalues --- 0.15687 0.15944 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16020 0.16036 Eigenvalues --- 0.16040 0.16248 0.16645 0.17664 0.18565 Eigenvalues --- 0.20196 0.21908 0.22001 0.22015 0.22092 Eigenvalues --- 0.22210 0.23474 0.23852 0.24444 0.24970 Eigenvalues --- 0.25109 0.26521 0.28016 0.29817 0.30414 Eigenvalues --- 0.30859 0.31936 0.32521 0.34142 0.34255 Eigenvalues --- 0.34314 0.34458 0.34733 0.34850 0.35025 Eigenvalues --- 0.35456 0.35513 0.35522 0.35545 0.35553 Eigenvalues --- 0.35558 0.35573 0.35582 0.35917 0.36090 Eigenvalues --- 0.37475 0.42317 0.42397 0.43089 0.43524 Eigenvalues --- 0.44319 0.46322 0.46771 0.46825 0.46940 Eigenvalues --- 0.47048 0.47450 0.47626 0.54941 0.99016 Eigenvalue 1 is 1.27D-05 Eigenvector: D45 D44 D42 D41 D43 1 -0.38812 -0.38669 -0.37599 -0.37456 -0.34452 D40 D38 D36 D39 D37 1 -0.33240 -0.18575 -0.18462 -0.17351 -0.17238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.65094949D-06. 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. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33468 0.66532 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00146031 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91905 0.00004 0.00008 0.00000 0.00008 2.91913 R2 2.90602 0.00003 0.00004 0.00000 0.00004 2.90606 R3 2.89710 0.00007 0.00006 0.00000 0.00006 2.89717 R4 2.72780 -0.00022 -0.00015 0.00000 -0.00015 2.72765 R5 2.87978 0.00004 0.00004 0.00000 0.00004 2.87983 R6 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R7 2.06195 -0.00005 -0.00003 0.00000 -0.00003 2.06191 R8 2.86871 -0.00004 -0.00005 0.00000 -0.00005 2.86866 R9 2.07087 -0.00001 0.00001 0.00000 0.00001 2.07088 R10 2.06899 0.00001 -0.00000 0.00000 -0.00000 2.06898 R11 2.86377 0.00002 0.00002 0.00000 0.00002 2.86379 R12 2.29074 -0.00001 -0.00000 0.00000 -0.00000 2.29074 R13 2.05664 0.00001 0.00001 0.00000 0.00001 2.05665 R14 2.06621 -0.00001 -0.00004 0.00000 -0.00004 2.06616 R15 2.06722 -0.00000 0.00004 0.00000 0.00004 2.06726 R16 2.63520 0.00011 0.00006 0.00000 0.00006 2.63526 R17 2.64635 -0.00010 -0.00005 0.00000 -0.00005 2.64631 R18 2.63526 -0.00006 -0.00003 0.00000 -0.00003 2.63522 R19 2.04401 -0.00001 -0.00001 0.00000 -0.00001 2.04400 R20 2.62237 0.00005 0.00002 0.00000 0.00002 2.62240 R21 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R22 2.63291 -0.00005 -0.00003 0.00000 -0.00003 2.63288 R23 2.04755 -0.00000 -0.00000 0.00000 -0.00000 2.04755 R24 2.62169 0.00004 0.00003 0.00000 0.00003 2.62171 R25 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R26 2.04658 0.00001 -0.00000 0.00000 -0.00000 2.04658 R27 2.63401 0.00005 0.00003 0.00000 0.00003 2.63404 R28 2.64121 -0.00003 -0.00003 0.00000 -0.00003 2.64119 R29 2.63339 -0.00001 -0.00000 0.00000 -0.00000 2.63338 R30 2.04249 -0.00002 -0.00001 0.00000 -0.00001 2.04248 R31 2.62475 0.00002 0.00001 0.00000 0.00001 2.62476 R32 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R33 2.63116 -0.00004 -0.00002 0.00000 -0.00002 2.63115 R34 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R35 2.62454 0.00003 0.00002 0.00000 0.00002 2.62456 R36 2.04792 0.00001 0.00000 0.00000 0.00000 2.04792 R37 2.04834 -0.00000 -0.00001 0.00000 -0.00001 2.04834 R38 1.82197 0.00002 0.00000 0.00000 0.00000 1.82197 A1 1.96654 0.00004 0.00004 0.00000 0.00004 1.96658 A2 1.92732 0.00001 0.00001 0.00000 0.00001 1.92732 A3 1.89523 -0.00006 -0.00003 0.00000 -0.00003 1.89520 A4 1.91711 -0.00004 -0.00009 0.00000 -0.00009 1.91702 A5 1.89066 0.00001 0.00004 0.00000 0.00004 1.89070 A6 1.86360 0.00004 0.00003 0.00000 0.00003 1.86363 A7 1.98237 -0.00010 -0.00012 0.00000 -0.00012 1.98225 A8 1.89808 0.00003 -0.00002 0.00000 -0.00002 1.89806 A9 1.92035 0.00004 0.00010 0.00000 0.00010 1.92045 A10 1.90314 0.00003 0.00005 0.00000 0.00005 1.90319 A11 1.90308 0.00003 -0.00004 0.00000 -0.00004 1.90305 A12 1.85224 -0.00001 0.00004 0.00000 0.00004 1.85227 A13 1.98199 0.00001 0.00002 0.00000 0.00002 1.98201 A14 1.94007 -0.00001 -0.00009 0.00000 -0.00009 1.93998 A15 1.93307 0.00001 0.00010 0.00000 0.00010 1.93317 A16 1.87793 0.00002 -0.00009 0.00000 -0.00009 1.87785 A17 1.89063 -0.00003 0.00006 0.00000 0.00006 1.89069 A18 1.83306 0.00000 -0.00000 0.00000 -0.00000 1.83306 A19 2.02928 -0.00001 -0.00001 0.00000 -0.00001 2.02927 A20 2.13446 0.00003 0.00002 0.00000 0.00002 2.13448 A21 2.11944 -0.00002 -0.00001 0.00000 -0.00001 2.11943 A22 1.91926 0.00001 0.00001 0.00000 0.00001 1.91926 A23 1.92930 -0.00001 0.00036 0.00000 0.00036 1.92966 A24 1.91977 -0.00000 -0.00036 0.00000 -0.00036 1.91941 A25 1.91755 -0.00001 0.00019 0.00000 0.00019 1.91774 A26 1.91183 -0.00001 -0.00025 0.00000 -0.00025 1.91158 A27 1.86541 0.00001 0.00005 0.00000 0.00005 1.86546 A28 2.15476 -0.00003 -0.00006 0.00000 -0.00006 2.15470 A29 2.06341 0.00006 0.00010 0.00000 0.00010 2.06351 A30 2.06499 -0.00003 -0.00004 0.00000 -0.00004 2.06496 A31 2.10740 0.00002 0.00003 0.00000 0.00003 2.10743 A32 2.10525 -0.00001 -0.00001 0.00000 -0.00001 2.10523 A33 2.07054 -0.00002 -0.00002 0.00000 -0.00002 2.07052 A34 2.10079 -0.00001 -0.00001 0.00000 -0.00001 2.10079 A35 2.08524 0.00001 0.00002 0.00000 0.00002 2.08526 A36 2.09715 -0.00000 -0.00001 0.00000 -0.00001 2.09714 A37 2.08387 -0.00002 -0.00002 0.00000 -0.00002 2.08385 A38 2.09991 0.00000 -0.00000 0.00000 -0.00000 2.09991 A39 2.09941 0.00001 0.00002 0.00000 0.00002 2.09943 A40 2.09750 0.00002 0.00002 0.00000 0.00002 2.09752 A41 2.09576 0.00001 0.00002 0.00000 0.00002 2.09578 A42 2.08992 -0.00003 -0.00004 0.00000 -0.00004 2.08988 A43 2.11181 0.00001 0.00001 0.00000 0.00001 2.11182 A44 2.07962 0.00003 0.00005 0.00000 0.00005 2.07966 A45 2.09176 -0.00004 -0.00006 0.00000 -0.00006 2.09170 A46 2.12398 0.00000 -0.00003 0.00000 -0.00003 2.12395 A47 2.08901 0.00001 0.00004 0.00000 0.00004 2.08905 A48 2.07011 -0.00001 -0.00001 0.00000 -0.00001 2.07010 A49 2.10379 0.00000 0.00001 0.00000 0.00001 2.10380 A50 2.08316 -0.00001 -0.00002 0.00000 -0.00002 2.08314 A51 2.09623 0.00001 0.00000 0.00000 0.00000 2.09624 A52 2.10240 -0.00000 -0.00001 0.00000 -0.00001 2.10239 A53 2.08552 0.00000 0.00001 0.00000 0.00001 2.08553 A54 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A55 2.08302 -0.00000 -0.00001 0.00000 -0.00001 2.08301 A56 2.10093 0.00002 0.00002 0.00000 0.00002 2.10096 A57 2.09922 -0.00001 -0.00002 0.00000 -0.00002 2.09920 A58 2.09752 0.00001 0.00002 0.00000 0.00002 2.09754 A59 2.09678 -0.00001 -0.00001 0.00000 -0.00001 2.09677 A60 2.08887 -0.00001 -0.00001 0.00000 -0.00001 2.08885 A61 2.10952 0.00000 -0.00001 0.00000 -0.00001 2.10951 A62 2.09255 0.00002 0.00005 0.00000 0.00005 2.09260 A63 2.08100 -0.00003 -0.00004 0.00000 -0.00004 2.08096 A64 1.87705 0.00002 0.00002 0.00000 0.00002 1.87707 D1 -3.08119 -0.00000 0.00002 0.00000 0.00002 -3.08117 D2 -0.95869 -0.00002 -0.00002 0.00000 -0.00002 -0.95871 D3 1.06319 0.00001 0.00007 0.00000 0.00007 1.06326 D4 1.05106 0.00002 0.00010 0.00000 0.00010 1.05115 D5 -3.10963 0.00000 0.00006 0.00000 0.00006 -3.10957 D6 -1.08775 0.00003 0.00015 0.00000 0.00015 -1.08760 D7 -0.98674 0.00000 0.00007 0.00000 0.00007 -0.98667 D8 1.13576 -0.00001 0.00004 0.00000 0.00004 1.13579 D9 -3.12555 0.00001 0.00013 0.00000 0.00013 -3.12542 D10 -0.14719 -0.00002 -0.00065 0.00000 -0.00065 -0.14784 D11 2.98686 -0.00001 -0.00054 0.00000 -0.00054 2.98633 D12 2.00942 -0.00001 -0.00068 0.00000 -0.00068 2.00875 D13 -1.13970 -0.00000 -0.00057 0.00000 -0.00057 -1.14027 D14 -2.24427 0.00002 -0.00066 0.00000 -0.00066 -2.24493 D15 0.88979 0.00002 -0.00055 0.00000 -0.00055 0.88924 D16 -1.98853 0.00002 -0.00044 0.00000 -0.00044 -1.98897 D17 1.13884 0.00003 -0.00025 0.00000 -0.00025 1.13859 D18 2.11525 -0.00001 -0.00043 0.00000 -0.00043 2.11483 D19 -1.04056 -0.00000 -0.00025 0.00000 -0.00025 -1.04081 D20 0.06879 -0.00002 -0.00045 0.00000 -0.00045 0.06834 D21 -3.08703 -0.00001 -0.00026 0.00000 -0.00026 -3.08729 D22 -1.33762 0.00000 0.00035 0.00000 0.00035 -1.33727 D23 0.80344 0.00003 0.00040 0.00000 0.00040 0.80384 D24 2.86729 -0.00000 0.00034 0.00000 0.00034 2.86762 D25 3.07209 -0.00001 0.00054 0.00000 0.00054 3.07263 D26 -1.09061 0.00001 0.00037 0.00000 0.00037 -1.09024 D27 0.94024 0.00001 0.00037 0.00000 0.00037 0.94061 D28 0.95241 0.00000 0.00061 0.00000 0.00061 0.95303 D29 3.07290 0.00002 0.00044 0.00000 0.00044 3.07335 D30 -1.17943 0.00002 0.00045 0.00000 0.00045 -1.17899 D31 -1.06279 -0.00002 0.00056 0.00000 0.00056 -1.06223 D32 1.05770 0.00000 0.00039 0.00000 0.00039 1.05809 D33 3.08855 0.00001 0.00039 0.00000 0.00039 3.08894 D34 -3.11341 -0.00002 0.00132 0.00000 0.00132 -3.11209 D35 0.02650 -0.00001 0.00114 0.00000 0.00114 0.02764 D36 1.01494 -0.00002 0.00150 0.00000 0.00150 1.01644 D37 -2.12833 -0.00001 0.00131 0.00000 0.00131 -2.12702 D38 -0.95820 -0.00002 0.00151 0.00000 0.00151 -0.95669 D39 2.18170 -0.00001 0.00133 0.00000 0.00133 2.18303 D40 -3.08774 0.00000 0.00379 0.00000 0.00379 -3.08395 D41 -0.96746 -0.00000 0.00427 0.00000 0.00427 -0.96319 D42 1.08846 0.00001 0.00433 0.00000 0.00433 1.09279 D43 0.05552 -0.00001 0.00397 0.00000 0.00397 0.05950 D44 2.17580 -0.00001 0.00446 0.00000 0.00446 2.18025 D45 -2.05147 0.00000 0.00451 0.00000 0.00451 -2.04695 D46 3.13346 0.00000 0.00006 0.00000 0.00006 3.13351 D47 -0.00501 -0.00000 0.00012 0.00000 0.00012 -0.00488 D48 -0.00059 -0.00000 -0.00005 0.00000 -0.00005 -0.00065 D49 -3.13906 -0.00001 0.00001 0.00000 0.00001 -3.13905 D50 -3.13042 0.00000 -0.00005 0.00000 -0.00005 -3.13047 D51 0.01203 0.00000 -0.00002 0.00000 -0.00002 0.01200 D52 0.00403 0.00001 0.00006 0.00000 0.00006 0.00409 D53 -3.13671 0.00001 0.00008 0.00000 0.00008 -3.13663 D54 -0.00208 -0.00000 0.00001 0.00000 0.00001 -0.00207 D55 -3.14049 -0.00001 -0.00004 0.00000 -0.00004 -3.14053 D56 3.13644 0.00000 -0.00005 0.00000 -0.00005 3.13639 D57 -0.00196 -0.00000 -0.00011 0.00000 -0.00011 -0.00207 D58 0.00136 0.00001 0.00003 0.00000 0.00003 0.00139 D59 -3.14063 -0.00000 -0.00003 0.00000 -0.00003 -3.14067 D60 3.13974 0.00001 0.00008 0.00000 0.00008 3.13983 D61 -0.00225 0.00000 0.00002 0.00000 0.00002 -0.00223 D62 0.00204 -0.00000 -0.00002 0.00000 -0.00002 0.00202 D63 3.13793 0.00000 0.00008 0.00000 0.00008 3.13801 D64 -3.13915 0.00000 0.00004 0.00000 0.00004 -3.13911 D65 -0.00326 0.00001 0.00014 0.00000 0.00014 -0.00312 D66 -0.00480 -0.00000 -0.00002 0.00000 -0.00002 -0.00482 D67 3.13593 -0.00000 -0.00005 0.00000 -0.00005 3.13589 D68 -3.14070 -0.00001 -0.00012 0.00000 -0.00012 -3.14083 D69 0.00003 -0.00001 -0.00015 0.00000 -0.00015 -0.00012 D70 3.12391 0.00001 0.00021 0.00000 0.00021 3.12412 D71 -0.02041 0.00002 0.00028 0.00000 0.00028 -0.02013 D72 -0.00361 0.00000 0.00003 0.00000 0.00003 -0.00358 D73 3.13526 0.00001 0.00010 0.00000 0.00010 3.13536 D74 -3.12171 -0.00001 -0.00023 0.00000 -0.00023 -3.12194 D75 0.03638 -0.00001 -0.00023 0.00000 -0.00023 0.03614 D76 0.00610 -0.00000 -0.00006 0.00000 -0.00006 0.00605 D77 -3.11900 -0.00000 -0.00005 0.00000 -0.00005 -3.11905 D78 -0.00130 0.00000 0.00002 0.00000 0.00002 -0.00127 D79 3.13955 0.00000 0.00001 0.00000 0.00001 3.13957 D80 -3.14014 -0.00001 -0.00005 0.00000 -0.00005 -3.14019 D81 0.00071 -0.00000 -0.00006 0.00000 -0.00006 0.00065 D82 0.00378 -0.00000 -0.00005 0.00000 -0.00005 0.00373 D83 3.14073 -0.00000 -0.00006 0.00000 -0.00006 3.14067 D84 -3.13707 -0.00000 -0.00004 0.00000 -0.00004 -3.13711 D85 -0.00012 -0.00000 -0.00004 0.00000 -0.00004 -0.00016 D86 -0.00130 0.00000 0.00002 0.00000 0.00002 -0.00128 D87 3.13293 0.00000 0.00006 0.00000 0.00006 3.13299 D88 -3.13826 0.00000 0.00003 0.00000 0.00003 -3.13823 D89 -0.00403 0.00000 0.00006 0.00000 0.00006 -0.00396 D90 -0.00369 0.00000 0.00003 0.00000 0.00003 -0.00366 D91 3.12152 0.00000 0.00003 0.00000 0.00003 3.12155 D92 -3.13795 -0.00000 -0.00001 0.00000 -0.00001 -3.13796 D93 -0.01274 -0.00000 -0.00001 0.00000 -0.00001 -0.01275 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008276 0.001800 NO RMS Displacement 0.001460 0.001200 NO Predicted change in Energy=-8.002997D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019979 0.011032 0.003672 2 6 0 0.006685 0.036964 1.548135 3 6 0 1.397866 0.019648 2.169993 4 6 0 1.387690 0.140919 3.683136 5 6 0 2.741883 0.170260 4.362763 6 1 0 2.614848 0.199941 5.443245 7 1 0 3.331656 -0.706456 4.081714 8 1 0 3.304755 1.049715 4.036499 9 8 0 0.358915 0.212850 4.320234 10 1 0 1.933489 -0.901805 1.915154 11 1 0 2.014597 0.828032 1.763944 12 1 0 -0.521259 0.934919 1.880008 13 1 0 -0.564979 -0.809752 1.931288 14 6 0 -1.389233 0.114668 -0.603182 15 6 0 -2.558814 0.049009 0.153421 16 6 0 -3.808696 0.159141 -0.455100 17 6 0 -3.907340 0.338850 -1.827587 18 6 0 -2.745570 0.406731 -2.593651 19 6 0 -1.502840 0.292967 -1.987498 20 1 0 -0.603419 0.341194 -2.588842 21 1 0 -2.809800 0.543515 -3.666833 22 1 0 -4.878885 0.425182 -2.299446 23 1 0 -4.704270 0.106242 0.152803 24 1 0 -2.514472 -0.085588 1.225738 25 6 0 0.713060 -1.258658 -0.504230 26 6 0 1.918667 -1.205755 -1.201796 27 6 0 2.538336 -2.376521 -1.634501 28 6 0 1.963925 -3.614325 -1.375451 29 6 0 0.758218 -3.675375 -0.681794 30 6 0 0.139409 -2.508198 -0.253200 31 1 0 -0.808227 -2.572550 0.269062 32 1 0 0.294711 -4.633894 -0.479708 33 1 0 2.446459 -4.523767 -1.713258 34 1 0 3.474652 -2.315526 -2.177236 35 1 0 2.370025 -0.245487 -1.407631 36 8 0 0.800920 1.129326 -0.468539 37 1 0 0.258906 1.921483 -0.377508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544738 0.000000 3 C 2.567410 1.523940 0.000000 4 C 3.927589 2.544840 1.518028 0.000000 5 C 5.141574 3.926984 2.576296 1.515451 0.000000 6 H 6.029759 4.690518 3.496817 2.146482 1.088330 7 H 5.302115 4.245836 2.814506 2.157757 1.093367 8 H 5.303990 4.253808 2.860263 2.150794 1.093945 9 O 4.334549 2.799917 2.395889 1.212208 2.383728 10 H 2.854567 2.174525 1.095860 2.123895 2.791704 11 H 2.782903 2.168887 1.094859 2.132705 2.777673 12 H 2.160357 1.093247 2.145893 2.743318 4.170955 13 H 2.175216 1.091116 2.144213 2.790280 4.219932 14 C 1.537820 2.565696 3.932869 5.107300 6.459862 15 C 2.583417 2.920130 4.441030 5.295492 6.769833 16 C 3.858906 4.311034 5.832569 6.642873 8.131544 17 C 4.345665 5.177473 6.650395 7.644906 9.086309 18 C 3.814567 4.986584 6.325362 7.520142 8.863393 19 C 2.522543 3.852909 5.076764 6.366661 7.639276 20 H 2.686775 4.192775 5.172528 6.583489 7.716545 21 H 4.665168 5.948536 7.214391 8.473668 9.769079 22 H 5.429064 6.230842 7.716084 8.668452 10.125518 23 H 4.727561 4.913741 6.427490 7.041053 8.554125 24 H 2.815355 2.544640 4.026051 4.617031 6.126634 25 C 1.533114 2.527806 3.042120 4.466315 5.463107 26 C 2.557096 3.572414 3.625163 5.094902 5.790976 27 C 3.837466 4.728989 4.638585 5.994894 6.518796 28 C 4.338677 5.070508 5.108459 6.326390 6.917759 29 C 3.821578 4.395321 4.711161 5.832062 6.646156 30 C 2.535106 3.120941 3.720966 4.906197 5.937518 31 H 2.726032 3.018223 3.898702 4.882710 6.073274 32 H 4.678084 5.100198 5.467479 6.428274 7.246935 33 H 5.422182 6.114691 6.068098 7.211197 7.683696 34 H 4.701489 5.607084 5.353922 6.688310 7.034747 35 H 2.753234 3.794958 3.716824 5.199057 5.797289 36 O 1.443411 2.427146 2.923967 4.307859 5.294206 37 H 1.962704 2.706128 3.376976 4.575302 5.630463 6 7 8 9 10 6 H 0.000000 7 H 1.785816 0.000000 8 H 1.782421 1.756959 0.000000 9 O 2.520031 3.120770 3.075521 0.000000 10 H 3.758394 2.585926 3.192006 3.083204 0.000000 11 H 3.780484 3.075931 2.622624 3.107145 1.738326 12 H 4.803335 4.731446 4.393406 2.692730 3.066036 13 H 4.844030 4.451827 4.781671 2.757963 2.500215 14 C 7.252532 6.701440 6.665919 5.225485 4.291354 15 C 7.400797 7.120383 7.103601 5.089432 4.918184 16 C 8.720898 8.503915 8.459833 6.338429 6.302094 17 C 9.768482 9.402955 9.322400 7.484151 7.047171 18 C 9.662740 9.095733 8.998819 7.581373 6.628361 19 C 8.495879 7.823460 7.744299 6.577236 5.335403 20 H 8.653995 7.815286 7.724699 6.976954 5.316665 21 H 10.608411 9.965936 9.848114 8.599031 7.466346 22 H 10.777571 10.460057 10.368520 8.443921 8.119863 23 H 9.031448 8.981811 8.950850 6.558558 6.941317 24 H 6.646715 6.536000 6.561455 4.233358 4.574479 25 C 6.412236 5.309694 5.715215 5.056304 2.733168 26 C 6.827680 5.491931 5.869251 5.910845 3.131770 27 C 7.532497 6.007794 6.669837 6.849350 3.891103 28 C 7.840086 6.333012 7.269133 7.047280 4.264595 29 C 7.482062 6.174793 7.146581 6.348072 3.977197 30 C 6.775788 5.676988 6.409343 5.326217 3.240522 31 H 6.795316 5.929354 6.650639 5.052986 3.608048 32 H 7.989391 6.741986 7.858747 6.821619 4.727520 33 H 8.576556 6.995508 8.053575 7.949617 5.152390 34 H 8.070848 6.464055 7.068537 7.636598 4.595808 35 H 6.869705 5.591970 5.673607 6.087945 3.414999 36 O 6.253262 5.520827 5.154697 4.895677 3.330195 37 H 6.511170 6.019345 5.433289 4.999821 4.003933 11 12 13 14 15 11 H 0.000000 12 H 2.540760 0.000000 13 H 3.060155 1.745972 0.000000 14 C 4.206927 2.755435 2.820902 0.000000 15 C 4.910881 2.813818 2.806004 1.394518 0.000000 16 C 6.267560 4.106312 4.141896 2.424398 1.394500 17 C 6.943179 5.056392 5.159438 2.808965 2.413902 18 C 6.467249 5.023959 5.168160 2.426296 2.776553 19 C 5.170297 4.041436 4.177614 1.400367 2.399611 20 H 5.102721 4.508866 4.664518 2.147478 3.380673 21 H 7.269738 6.013157 6.181384 3.404097 3.860295 22 H 8.012086 6.059420 6.167167 3.892479 3.397174 23 H 6.946936 4.600817 4.597367 3.400155 2.146219 24 H 4.651541 2.332895 2.196073 2.156668 1.081641 25 C 3.345577 3.466975 2.786871 2.513057 3.584364 26 C 3.597375 4.475851 4.017652 3.611657 4.843438 27 C 4.700307 5.716514 4.979978 4.763974 5.921217 28 C 5.439936 6.121256 5.019513 5.073998 6.017694 29 C 5.276438 5.427219 4.097663 4.356852 5.056810 30 C 4.326156 4.103914 2.855323 3.055922 3.739660 31 H 4.665507 3.870379 2.435081 2.884358 3.154441 32 H 6.150172 6.102929 4.601742 5.039818 5.520239 33 H 6.396811 7.177476 6.012103 6.120448 7.031894 34 H 5.248487 6.556975 5.955329 5.660465 6.886632 35 H 3.367144 4.534474 4.481185 3.861201 5.178520 36 O 2.558861 2.702152 3.374148 2.417526 3.583537 37 H 2.977230 2.584249 3.670010 2.455987 3.424558 16 17 18 19 20 16 C 0.000000 17 C 1.387713 0.000000 18 C 2.401029 1.393260 0.000000 19 C 2.771846 2.410249 1.387350 0.000000 20 H 3.854841 3.390488 2.143158 1.083004 0.000000 21 H 3.385376 2.151583 1.083769 2.142682 2.463963 22 H 2.148882 1.083514 2.153585 3.393004 4.286071 23 H 1.083696 2.147358 3.386710 3.855504 4.938501 24 H 2.135445 3.382754 3.857916 3.389925 4.287807 25 C 4.739077 5.064722 4.370506 3.085099 2.939090 26 C 5.934913 6.059685 5.127619 3.817094 3.267701 27 C 6.935805 6.996947 6.048646 4.856117 4.262320 28 C 6.957675 7.092515 6.311279 5.259276 4.869261 29 C 5.967546 6.260533 5.709231 4.750262 4.650131 30 C 4.768961 5.192355 4.722036 3.681208 3.758464 31 H 4.121815 4.740959 4.563391 3.712915 4.086498 32 H 6.309654 6.648473 6.254596 5.456976 5.477827 33 H 7.914515 8.001805 7.214019 6.234829 5.808292 34 H 7.882695 7.852501 6.802591 5.622780 4.884490 35 H 6.264794 6.318475 5.291630 3.952880 3.252819 36 O 4.710626 4.963827 4.197122 2.883408 2.662519 37 H 4.433651 4.686690 4.028975 2.889270 2.851476 21 22 23 24 25 21 H 0.000000 22 H 2.482914 0.000000 23 H 4.286006 2.479060 0.000000 24 H 4.941685 4.275308 2.446059 0.000000 25 C 5.065613 6.109662 5.625132 3.845237 0.000000 26 C 5.612019 7.076122 6.886187 5.176913 1.393874 27 C 6.423359 7.956561 7.862182 6.241812 2.420488 28 C 6.732497 7.999714 7.787362 6.266914 2.805861 29 C 6.280147 7.155997 6.695965 5.218789 2.423652 30 C 5.446437 6.162395 5.519181 3.885792 1.397656 31 H 5.404390 5.670440 4.729545 3.164093 2.153742 32 H 6.826516 7.461353 6.918004 5.611341 3.401152 33 H 7.557914 8.859818 8.720785 7.276399 3.889390 34 H 7.063097 8.792496 8.842443 7.240336 3.397397 35 H 5.705884 7.334291 7.252883 5.551443 2.142004 36 O 4.858967 6.009012 5.633816 3.916429 2.389867 37 H 4.704829 5.685918 5.311257 3.780259 3.214904 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.415246 1.388961 0.000000 29 C 2.777781 2.400728 1.392343 0.000000 30 C 2.400407 2.771315 2.410773 1.388856 0.000000 31 H 3.386370 3.855057 3.387410 2.138714 1.083933 32 H 3.861448 3.385725 2.151315 1.083714 2.143364 33 H 3.398435 2.150653 1.083530 2.152637 3.393637 34 H 2.145731 1.083960 2.147564 3.385934 3.855241 35 H 1.080836 2.149675 3.393379 3.858613 3.380565 36 O 2.690656 4.082775 4.967625 4.809621 3.703451 37 H 3.635089 5.024805 5.877767 5.627319 4.433036 31 32 33 34 35 31 H 0.000000 32 H 2.454846 0.000000 33 H 4.281334 2.482699 0.000000 34 H 4.938976 4.285844 2.479674 0.000000 35 H 4.281098 4.942276 4.289863 2.469322 0.000000 36 O 4.103327 5.785420 6.017856 4.683535 2.287815 37 H 4.664028 6.556272 6.936199 5.615361 3.195894 36 37 36 O 0.000000 37 H 0.964146 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.173741 -0.225931 0.552773 2 6 0 0.948178 -1.092138 -0.061390 3 6 0 2.349852 -0.646077 0.337022 4 6 0 3.447666 -1.553191 -0.188679 5 6 0 4.864939 -1.188466 0.204899 6 1 0 5.569415 -1.867222 -0.272032 7 1 0 5.089832 -0.157571 -0.081687 8 1 0 4.978153 -1.248096 1.291335 9 8 0 3.212998 -2.518525 -0.883307 10 1 0 2.558691 0.368401 -0.020933 11 1 0 2.443634 -0.587675 1.426292 12 1 0 0.801816 -2.129645 0.250612 13 1 0 0.869556 -1.088947 -1.149665 14 6 0 -1.579635 -0.744293 0.206861 15 6 0 -1.817686 -1.767010 -0.710779 16 6 0 -3.116753 -2.199834 -0.974823 17 6 0 -4.195764 -1.618592 -0.323947 18 6 0 -3.970030 -0.596455 0.595538 19 6 0 -2.677433 -0.164044 0.854299 20 1 0 -2.508588 0.634497 1.566142 21 1 0 -4.804840 -0.132445 1.107731 22 1 0 -5.204723 -1.956113 -0.529093 23 1 0 -3.278017 -2.996885 -1.691132 24 1 0 -0.997099 -2.242990 -1.230420 25 6 0 -0.031408 1.232423 0.101794 26 6 0 0.274827 2.250979 1.002710 27 6 0 0.418986 3.565469 0.563105 28 6 0 0.260971 3.879844 -0.780551 29 6 0 -0.047917 2.868469 -1.686270 30 6 0 -0.194382 1.558949 -1.247377 31 1 0 -0.453392 0.786811 -1.962659 32 1 0 -0.181897 3.100692 -2.736297 33 1 0 0.372520 4.902505 -1.120784 34 1 0 0.655416 4.344577 1.278689 35 1 0 0.397745 2.012943 2.049818 36 8 0 -0.027493 -0.234175 1.988733 37 1 0 -0.356283 -1.081845 2.309560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4346893 0.2904685 0.2065036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8952792289 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.84D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000043 0.000007 -0.000063 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) = -809.336665671 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0042 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 0.000117785 0.000164612 -0.000083056 2 6 -0.000100340 -0.000026801 0.000070593 3 6 0.000048482 -0.000057040 0.000017932 4 6 -0.000025156 0.000035304 -0.000062650 5 6 0.000021052 -0.000023035 -0.000012288 6 1 0.000007933 0.000003097 0.000007524 7 1 -0.000012134 -0.000003991 0.000011028 8 1 -0.000006061 0.000005155 0.000006922 9 8 0.000014145 0.000004877 0.000011576 10 1 0.000009247 0.000019707 -0.000023732 11 1 -0.000005120 0.000029162 0.000020651 12 1 0.000008037 0.000008560 -0.000011544 13 1 0.000027495 0.000030017 -0.000007174 14 6 0.000091871 0.000031884 -0.000191124 15 6 -0.000122106 0.000004731 0.000018306 16 6 0.000050353 -0.000012626 0.000091892 17 6 0.000024447 0.000027648 -0.000082193 18 6 -0.000082029 -0.000027650 0.000019652 19 6 0.000035801 -0.000024465 0.000137913 20 1 -0.000011543 -0.000004533 -0.000030408 21 1 0.000017539 0.000015333 0.000001639 22 1 -0.000002498 -0.000006197 0.000004219 23 1 -0.000003764 -0.000008368 -0.000004640 24 1 -0.000002936 -0.000004281 -0.000009952 25 6 -0.000021207 -0.000079704 0.000045618 26 6 0.000035926 -0.000008766 -0.000054942 27 6 -0.000000120 0.000036396 -0.000003539 28 6 -0.000023390 -0.000018597 0.000020524 29 6 0.000035935 -0.000016158 -0.000031501 30 6 -0.000007502 0.000072028 -0.000010351 31 1 0.000008321 -0.000021248 0.000005309 32 1 0.000000607 -0.000005609 0.000004820 33 1 -0.000012142 -0.000005328 -0.000001812 34 1 -0.000002120 0.000000592 0.000003209 35 1 -0.000001611 -0.000009104 0.000019692 36 8 -0.000117709 -0.000148948 0.000092853 37 1 0.000004514 0.000023345 0.000009030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191124 RMS 0.000048704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191492 RMS 0.000023974 Search for a local minimum. Step number 23 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.04D-08 DEPred=-8.00D-10 R= 3.80D+01 Trust test= 3.80D+01 RLast= 1.12D-02 DXMaxT set to 2.03D-01 ITU= 0 -1 1 -1 1 -1 1 1 1 0 0 0 -1 0 1 1 1 1 1 -1 ITU= 1 1 0 Eigenvalues --- 0.00001 0.00101 0.00223 0.00298 0.00398 Eigenvalues --- 0.00500 0.00667 0.01552 0.01669 0.01994 Eigenvalues --- 0.02045 0.02146 0.02168 0.02174 0.02177 Eigenvalues --- 0.02190 0.02199 0.02205 0.02209 0.02212 Eigenvalues --- 0.02220 0.02228 0.02242 0.02296 0.02551 Eigenvalues --- 0.02807 0.03648 0.03975 0.04752 0.05264 Eigenvalues --- 0.05432 0.06896 0.07345 0.08188 0.08550 Eigenvalues --- 0.09843 0.10117 0.12235 0.13119 0.15428 Eigenvalues --- 0.15928 0.15953 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16026 0.16041 Eigenvalues --- 0.16121 0.16415 0.16658 0.17676 0.18632 Eigenvalues --- 0.20635 0.21950 0.22001 0.22019 0.22094 Eigenvalues --- 0.22248 0.23534 0.23897 0.24651 0.24991 Eigenvalues --- 0.25422 0.26567 0.28098 0.29820 0.30572 Eigenvalues --- 0.30906 0.32155 0.32741 0.34151 0.34309 Eigenvalues --- 0.34376 0.34462 0.34752 0.34900 0.35046 Eigenvalues --- 0.35471 0.35514 0.35524 0.35548 0.35554 Eigenvalues --- 0.35565 0.35574 0.35582 0.35971 0.36119 Eigenvalues --- 0.37696 0.42326 0.42449 0.43091 0.43577 Eigenvalues --- 0.44578 0.46335 0.46771 0.46843 0.46969 Eigenvalues --- 0.47058 0.47461 0.47630 0.54938 0.99052 Eigenvalue 1 is 7.83D-06 Eigenvector: D45 D44 D42 D41 D43 1 -0.38713 -0.38595 -0.37502 -0.37385 -0.34365 D40 D38 D36 D39 D37 1 -0.33155 -0.18644 -0.18552 -0.17423 -0.17330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.26582814D-06. 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. DIIS inversion failure, remove point 3. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.50876 0.00000 0.49124 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036085 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91913 0.00003 0.00002 0.00000 0.00002 2.91915 R2 2.90606 0.00002 0.00001 0.00000 0.00001 2.90607 R3 2.89717 0.00005 0.00002 0.00000 0.00002 2.89718 R4 2.72765 -0.00019 -0.00004 0.00000 -0.00004 2.72762 R5 2.87983 0.00004 0.00001 0.00000 0.00001 2.87984 R6 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R7 2.06191 -0.00004 -0.00001 0.00000 -0.00001 2.06190 R8 2.86866 -0.00003 -0.00001 0.00000 -0.00001 2.86865 R9 2.07088 -0.00001 0.00000 0.00000 0.00000 2.07088 R10 2.06898 0.00001 -0.00000 0.00000 -0.00000 2.06898 R11 2.86379 0.00001 0.00000 0.00000 0.00000 2.86379 R12 2.29074 -0.00001 -0.00000 0.00000 -0.00000 2.29074 R13 2.05665 0.00001 0.00000 0.00000 0.00000 2.05665 R14 2.06616 -0.00001 -0.00001 0.00000 -0.00001 2.06615 R15 2.06726 -0.00000 0.00001 0.00000 0.00001 2.06727 R16 2.63526 0.00010 0.00001 0.00000 0.00001 2.63527 R17 2.64631 -0.00009 -0.00001 0.00000 -0.00001 2.64630 R18 2.63522 -0.00006 -0.00001 0.00000 -0.00001 2.63522 R19 2.04400 -0.00001 -0.00000 0.00000 -0.00000 2.04400 R20 2.62240 0.00005 0.00001 0.00000 0.00001 2.62240 R21 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R22 2.63288 -0.00004 -0.00001 0.00000 -0.00001 2.63287 R23 2.04755 -0.00000 -0.00000 0.00000 -0.00000 2.04755 R24 2.62171 0.00004 0.00001 0.00000 0.00001 2.62172 R25 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R26 2.04658 0.00001 -0.00000 0.00000 -0.00000 2.04658 R27 2.63404 0.00004 0.00001 0.00000 0.00001 2.63405 R28 2.64119 -0.00003 -0.00001 0.00000 -0.00001 2.64118 R29 2.63338 -0.00002 -0.00000 0.00000 -0.00000 2.63338 R30 2.04248 -0.00001 -0.00000 0.00000 -0.00000 2.04248 R31 2.62476 0.00002 0.00000 0.00000 0.00000 2.62476 R32 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R33 2.63115 -0.00004 -0.00000 0.00000 -0.00000 2.63114 R34 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R35 2.62456 0.00003 0.00000 0.00000 0.00000 2.62456 R36 2.04792 0.00001 0.00000 0.00000 0.00000 2.04792 R37 2.04834 -0.00000 -0.00000 0.00000 -0.00000 2.04834 R38 1.82197 0.00002 0.00000 0.00000 0.00000 1.82197 A1 1.96658 0.00003 0.00001 0.00000 0.00001 1.96659 A2 1.92732 0.00001 0.00000 0.00000 0.00000 1.92733 A3 1.89520 -0.00005 -0.00001 0.00000 -0.00001 1.89519 A4 1.91702 -0.00004 -0.00002 0.00000 -0.00002 1.91700 A5 1.89070 0.00001 0.00001 0.00000 0.00001 1.89071 A6 1.86363 0.00003 0.00001 0.00000 0.00001 1.86364 A7 1.98225 -0.00008 -0.00003 0.00000 -0.00003 1.98222 A8 1.89806 0.00002 -0.00001 0.00000 -0.00001 1.89806 A9 1.92045 0.00003 0.00003 0.00000 0.00003 1.92048 A10 1.90319 0.00002 0.00001 0.00000 0.00001 1.90320 A11 1.90305 0.00002 -0.00001 0.00000 -0.00001 1.90304 A12 1.85227 -0.00001 0.00001 0.00000 0.00001 1.85228 A13 1.98201 0.00001 0.00001 0.00000 0.00001 1.98201 A14 1.93998 -0.00001 -0.00002 0.00000 -0.00002 1.93995 A15 1.93317 0.00001 0.00002 0.00000 0.00002 1.93320 A16 1.87785 0.00002 -0.00002 0.00000 -0.00002 1.87783 A17 1.89069 -0.00002 0.00001 0.00000 0.00001 1.89071 A18 1.83306 0.00000 -0.00000 0.00000 -0.00000 1.83306 A19 2.02927 -0.00000 -0.00000 0.00000 -0.00000 2.02927 A20 2.13448 0.00002 0.00001 0.00000 0.00001 2.13449 A21 2.11943 -0.00002 -0.00000 0.00000 -0.00000 2.11943 A22 1.91926 0.00001 0.00000 0.00000 0.00000 1.91926 A23 1.92966 -0.00001 0.00009 0.00000 0.00009 1.92975 A24 1.91941 -0.00000 -0.00009 0.00000 -0.00009 1.91932 A25 1.91774 -0.00001 0.00005 0.00000 0.00005 1.91779 A26 1.91158 -0.00001 -0.00006 0.00000 -0.00006 1.91152 A27 1.86546 0.00001 0.00001 0.00000 0.00001 1.86548 A28 2.15470 -0.00003 -0.00002 0.00000 -0.00002 2.15468 A29 2.06351 0.00005 0.00003 0.00000 0.00003 2.06354 A30 2.06496 -0.00002 -0.00001 0.00000 -0.00001 2.06495 A31 2.10743 0.00002 0.00001 0.00000 0.00001 2.10744 A32 2.10523 -0.00001 -0.00000 0.00000 -0.00000 2.10523 A33 2.07052 -0.00001 -0.00000 0.00000 -0.00000 2.07051 A34 2.10079 -0.00001 -0.00000 0.00000 -0.00000 2.10078 A35 2.08526 0.00001 0.00000 0.00000 0.00000 2.08526 A36 2.09714 -0.00000 -0.00000 0.00000 -0.00000 2.09714 A37 2.08385 -0.00001 -0.00000 0.00000 -0.00000 2.08384 A38 2.09991 0.00000 -0.00000 0.00000 -0.00000 2.09991 A39 2.09943 0.00001 0.00000 0.00000 0.00000 2.09943 A40 2.09752 0.00002 0.00001 0.00000 0.00001 2.09752 A41 2.09578 0.00001 0.00000 0.00000 0.00000 2.09578 A42 2.08988 -0.00003 -0.00001 0.00000 -0.00001 2.08987 A43 2.11182 0.00001 0.00000 0.00000 0.00000 2.11183 A44 2.07966 0.00003 0.00001 0.00000 0.00001 2.07967 A45 2.09170 -0.00003 -0.00001 0.00000 -0.00001 2.09169 A46 2.12395 0.00001 -0.00001 0.00000 -0.00001 2.12394 A47 2.08905 0.00000 0.00001 0.00000 0.00001 2.08906 A48 2.07010 -0.00001 -0.00000 0.00000 -0.00000 2.07010 A49 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A50 2.08314 -0.00001 -0.00000 0.00000 -0.00000 2.08314 A51 2.09624 0.00001 0.00000 0.00000 0.00000 2.09624 A52 2.10239 -0.00000 -0.00000 0.00000 -0.00000 2.10238 A53 2.08553 0.00000 0.00000 0.00000 0.00000 2.08553 A54 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A55 2.08301 -0.00000 -0.00000 0.00000 -0.00000 2.08301 A56 2.10096 0.00001 0.00001 0.00000 0.00001 2.10097 A57 2.09920 -0.00001 -0.00000 0.00000 -0.00000 2.09920 A58 2.09754 0.00001 0.00001 0.00000 0.00001 2.09755 A59 2.09677 -0.00000 -0.00000 0.00000 -0.00000 2.09677 A60 2.08885 -0.00000 -0.00000 0.00000 -0.00000 2.08885 A61 2.10951 0.00000 -0.00000 0.00000 -0.00000 2.10950 A62 2.09260 0.00002 0.00001 0.00000 0.00001 2.09261 A63 2.08096 -0.00002 -0.00001 0.00000 -0.00001 2.08095 A64 1.87707 0.00002 0.00001 0.00000 0.00001 1.87708 D1 -3.08117 0.00000 0.00000 0.00000 0.00000 -3.08117 D2 -0.95871 -0.00001 -0.00000 0.00000 -0.00000 -0.95871 D3 1.06326 0.00001 0.00002 0.00000 0.00002 1.06328 D4 1.05115 0.00002 0.00002 0.00000 0.00002 1.05118 D5 -3.10957 0.00000 0.00002 0.00000 0.00002 -3.10955 D6 -1.08760 0.00002 0.00004 0.00000 0.00004 -1.08756 D7 -0.98667 0.00000 0.00002 0.00000 0.00002 -0.98665 D8 1.13579 -0.00001 0.00001 0.00000 0.00001 1.13580 D9 -3.12542 0.00001 0.00003 0.00000 0.00003 -3.12539 D10 -0.14784 -0.00002 -0.00016 0.00000 -0.00016 -0.14800 D11 2.98633 -0.00001 -0.00013 0.00000 -0.00013 2.98619 D12 2.00875 -0.00001 -0.00017 0.00000 -0.00017 2.00858 D13 -1.14027 -0.00000 -0.00014 0.00000 -0.00014 -1.14041 D14 -2.24493 0.00001 -0.00016 0.00000 -0.00016 -2.24510 D15 0.88924 0.00002 -0.00014 0.00000 -0.00014 0.88910 D16 -1.98897 0.00001 -0.00011 0.00000 -0.00011 -1.98907 D17 1.13859 0.00002 -0.00006 0.00000 -0.00006 1.13853 D18 2.11483 -0.00001 -0.00011 0.00000 -0.00011 2.11472 D19 -1.04081 0.00000 -0.00006 0.00000 -0.00006 -1.04087 D20 0.06834 -0.00002 -0.00011 0.00000 -0.00011 0.06823 D21 -3.08729 -0.00001 -0.00007 0.00000 -0.00007 -3.08735 D22 -1.33727 0.00000 0.00009 0.00000 0.00009 -1.33718 D23 0.80384 0.00002 0.00010 0.00000 0.00010 0.80394 D24 2.86762 -0.00000 0.00008 0.00000 0.00008 2.86771 D25 3.07263 -0.00001 0.00013 0.00000 0.00013 3.07276 D26 -1.09024 0.00001 0.00009 0.00000 0.00009 -1.09015 D27 0.94061 0.00001 0.00009 0.00000 0.00009 0.94071 D28 0.95303 0.00000 0.00015 0.00000 0.00015 0.95318 D29 3.07335 0.00002 0.00011 0.00000 0.00011 3.07346 D30 -1.17899 0.00002 0.00011 0.00000 0.00011 -1.17888 D31 -1.06223 -0.00001 0.00014 0.00000 0.00014 -1.06209 D32 1.05809 0.00001 0.00010 0.00000 0.00010 1.05819 D33 3.08894 0.00001 0.00010 0.00000 0.00010 3.08904 D34 -3.11209 -0.00001 0.00033 0.00000 0.00033 -3.11176 D35 0.02764 -0.00001 0.00028 0.00000 0.00028 0.02792 D36 1.01644 -0.00002 0.00037 0.00000 0.00037 1.01681 D37 -2.12702 -0.00001 0.00032 0.00000 0.00032 -2.12670 D38 -0.95669 -0.00002 0.00037 0.00000 0.00037 -0.95632 D39 2.18303 -0.00001 0.00033 0.00000 0.00033 2.18336 D40 -3.08395 0.00000 0.00094 0.00000 0.00094 -3.08301 D41 -0.96319 -0.00000 0.00106 0.00000 0.00106 -0.96214 D42 1.09279 0.00001 0.00107 0.00000 0.00107 1.09386 D43 0.05950 -0.00001 0.00098 0.00000 0.00098 0.06048 D44 2.18025 -0.00001 0.00110 0.00000 0.00110 2.18136 D45 -2.04695 -0.00000 0.00112 0.00000 0.00112 -2.04584 D46 3.13351 0.00000 0.00001 0.00000 0.00001 3.13353 D47 -0.00488 -0.00000 0.00003 0.00000 0.00003 -0.00485 D48 -0.00065 -0.00000 -0.00001 0.00000 -0.00001 -0.00066 D49 -3.13905 -0.00001 0.00000 0.00000 0.00000 -3.13904 D50 -3.13047 -0.00000 -0.00001 0.00000 -0.00001 -3.13048 D51 0.01200 -0.00000 -0.00001 0.00000 -0.00001 0.01200 D52 0.00409 0.00001 0.00001 0.00000 0.00001 0.00410 D53 -3.13663 0.00001 0.00002 0.00000 0.00002 -3.13660 D54 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D55 -3.14053 -0.00000 -0.00001 0.00000 -0.00001 -3.14054 D56 3.13639 0.00000 -0.00001 0.00000 -0.00001 3.13638 D57 -0.00207 -0.00000 -0.00003 0.00000 -0.00003 -0.00209 D58 0.00139 0.00001 0.00001 0.00000 0.00001 0.00140 D59 -3.14067 0.00000 -0.00001 0.00000 -0.00001 -3.14067 D60 3.13983 0.00001 0.00002 0.00000 0.00002 3.13985 D61 -0.00223 0.00000 0.00001 0.00000 0.00001 -0.00222 D62 0.00202 -0.00000 -0.00001 0.00000 -0.00001 0.00201 D63 3.13801 0.00000 0.00002 0.00000 0.00002 3.13803 D64 -3.13911 0.00000 0.00001 0.00000 0.00001 -3.13910 D65 -0.00312 0.00001 0.00003 0.00000 0.00003 -0.00309 D66 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00482 D67 3.13589 -0.00000 -0.00001 0.00000 -0.00001 3.13588 D68 -3.14083 -0.00001 -0.00003 0.00000 -0.00003 -3.14086 D69 -0.00012 -0.00001 -0.00004 0.00000 -0.00004 -0.00016 D70 3.12412 0.00001 0.00005 0.00000 0.00005 3.12418 D71 -0.02013 0.00002 0.00007 0.00000 0.00007 -0.02006 D72 -0.00358 0.00000 0.00001 0.00000 0.00001 -0.00357 D73 3.13536 0.00001 0.00002 0.00000 0.00002 3.13538 D74 -3.12194 -0.00001 -0.00006 0.00000 -0.00006 -3.12200 D75 0.03614 -0.00001 -0.00006 0.00000 -0.00006 0.03609 D76 0.00605 -0.00000 -0.00001 0.00000 -0.00001 0.00603 D77 -3.11905 -0.00000 -0.00001 0.00000 -0.00001 -3.11907 D78 -0.00127 0.00000 0.00001 0.00000 0.00001 -0.00127 D79 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D80 -3.14019 -0.00000 -0.00001 0.00000 -0.00001 -3.14020 D81 0.00065 -0.00000 -0.00001 0.00000 -0.00001 0.00064 D82 0.00373 -0.00000 -0.00001 0.00000 -0.00001 0.00371 D83 3.14067 -0.00000 -0.00001 0.00000 -0.00001 3.14066 D84 -3.13711 -0.00000 -0.00001 0.00000 -0.00001 -3.13712 D85 -0.00016 -0.00000 -0.00001 0.00000 -0.00001 -0.00017 D86 -0.00128 0.00000 0.00001 0.00000 0.00001 -0.00127 D87 3.13299 0.00000 0.00001 0.00000 0.00001 3.13300 D88 -3.13823 0.00000 0.00001 0.00000 0.00001 -3.13822 D89 -0.00396 0.00000 0.00002 0.00000 0.00002 -0.00395 D90 -0.00366 -0.00000 0.00001 0.00000 0.00001 -0.00365 D91 3.12155 0.00000 0.00001 0.00000 0.00001 3.12155 D92 -3.13796 -0.00000 -0.00000 0.00000 -0.00000 -3.13796 D93 -0.01275 0.00000 -0.00000 0.00000 -0.00000 -0.01275 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002038 0.001800 NO RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-6.416608D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020011 0.011016 0.003691 2 6 0 0.006681 0.036978 1.548164 3 6 0 1.397871 0.019634 2.170015 4 6 0 1.387707 0.140747 3.683164 5 6 0 2.741918 0.170495 4.362742 6 1 0 2.614924 0.199064 5.443261 7 1 0 3.332467 -0.705404 4.080800 8 1 0 3.303967 1.050793 4.037317 9 8 0 0.358934 0.212297 4.320310 10 1 0 1.933481 -0.901807 1.915099 11 1 0 2.014612 0.828042 1.764032 12 1 0 -0.521239 0.934959 1.880002 13 1 0 -0.564996 -0.809712 1.931343 14 6 0 -1.389183 0.114686 -0.603214 15 6 0 -2.558790 0.048890 0.153353 16 6 0 -3.808659 0.159039 -0.455180 17 6 0 -3.907280 0.338901 -1.827652 18 6 0 -2.745494 0.406909 -2.593675 19 6 0 -1.502770 0.293125 -1.987507 20 1 0 -0.603348 0.341442 -2.588840 21 1 0 -2.809695 0.543830 -3.666842 22 1 0 -4.878817 0.425240 -2.299524 23 1 0 -4.704247 0.106023 0.152692 24 1 0 -2.514469 -0.085815 1.225656 25 6 0 0.713043 -1.258724 -0.504177 26 6 0 1.918608 -1.205874 -1.201826 27 6 0 2.538210 -2.376665 -1.634557 28 6 0 1.963769 -3.614446 -1.375455 29 6 0 0.758112 -3.675442 -0.681709 30 6 0 0.139372 -2.508238 -0.253082 31 1 0 -0.808223 -2.572564 0.269255 32 1 0 0.294590 -4.633943 -0.479569 33 1 0 2.446237 -4.523913 -1.713289 34 1 0 3.474492 -2.315711 -2.177354 35 1 0 2.369990 -0.245625 -1.407691 36 8 0 0.801005 1.129255 -0.468506 37 1 0 0.259057 1.921451 -0.377428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544748 0.000000 3 C 2.567398 1.523945 0.000000 4 C 3.927588 2.544843 1.518022 0.000000 5 C 5.141550 3.926983 2.576290 1.515453 0.000000 6 H 6.029747 4.690520 3.496791 2.146486 1.088331 7 H 5.301739 4.245730 2.814150 2.157818 1.093361 8 H 5.304304 4.253916 2.860648 2.150735 1.093950 9 O 4.334579 2.799931 2.395887 1.212208 2.383728 10 H 2.854487 2.174515 1.095861 2.123874 2.791838 11 H 2.782942 2.168909 1.094858 2.132710 2.777523 12 H 2.160362 1.093247 2.145906 2.743400 4.170923 13 H 2.175240 1.091112 2.144208 2.790215 4.219975 14 C 1.537826 2.565716 3.932875 5.107331 6.459863 15 C 2.583417 2.920151 4.441053 5.295550 6.769878 16 C 3.858910 4.311045 5.832585 6.642925 8.131578 17 C 4.345680 5.177488 6.650406 7.644949 9.086317 18 C 3.814586 4.986597 6.325363 7.520167 8.863370 19 C 2.522562 3.852924 5.076762 6.366678 7.639246 20 H 2.686816 4.192808 5.172538 6.583511 7.716510 21 H 4.665184 5.948543 7.214382 8.473680 9.769033 22 H 5.429079 6.230854 7.716095 8.668496 10.125527 23 H 4.727561 4.913751 6.427511 7.041118 8.554183 24 H 2.815344 2.544659 4.026083 4.617105 6.126713 25 C 1.533122 2.527823 3.042120 4.466264 5.463140 26 C 2.557101 3.572476 3.625238 5.094936 5.791084 27 C 3.837474 4.729061 4.638684 5.994930 6.518982 28 C 4.338688 5.070565 5.108536 6.326369 6.917962 29 C 3.821589 4.395343 4.711179 5.831965 6.646293 30 C 2.535118 3.120932 3.720935 4.906068 5.937566 31 H 2.726056 3.018175 3.898619 4.882514 6.073262 32 H 4.678096 5.100205 5.467477 6.428135 7.247070 33 H 5.422193 6.114755 6.068191 7.211189 7.683947 34 H 4.701495 5.607168 5.354046 6.688387 7.034966 35 H 2.753228 3.795018 3.716902 5.199131 5.797360 36 O 1.443392 2.427133 2.923919 4.307868 5.294083 37 H 1.962691 2.706074 3.376874 4.575278 5.630245 6 7 8 9 10 6 H 0.000000 7 H 1.785842 0.000000 8 H 1.782387 1.756966 0.000000 9 O 2.520056 3.121128 3.075123 0.000000 10 H 3.758218 2.585729 3.192912 3.083093 0.000000 11 H 3.780570 3.074997 2.622952 3.107244 1.738326 12 H 4.803527 4.731317 4.393134 2.692963 3.066039 13 H 4.843871 4.452108 4.781786 2.757773 2.500227 14 C 7.252575 6.701232 6.666069 5.225565 4.291300 15 C 7.400878 7.120443 7.103584 5.089533 4.918137 16 C 8.720988 8.504003 8.459740 6.338531 6.302047 17 C 9.768565 9.402888 9.322378 7.484253 7.047129 18 C 9.662796 9.095465 8.998924 7.581460 6.628318 19 C 8.495914 7.823102 7.744500 6.577312 5.335355 20 H 8.654027 7.814770 7.725040 6.977035 5.316638 21 H 10.608456 9.965576 9.848246 8.599112 7.466302 22 H 10.777663 10.460023 10.368453 8.444027 8.119822 23 H 9.031558 8.982050 8.950664 6.558668 6.941270 24 H 6.646805 6.536237 6.561365 4.233462 4.574433 25 C 6.412044 5.309384 5.715936 5.056181 2.733085 26 C 6.827583 5.491412 5.870297 5.910819 3.131757 27 C 7.532315 6.007434 6.671132 6.849263 3.891139 28 C 7.839754 6.332975 7.270398 7.047070 4.264631 29 C 7.481631 6.174943 7.147579 6.347760 3.977180 30 C 6.775409 5.677024 6.410062 5.325921 3.240441 31 H 6.794865 5.929543 6.651099 5.052599 3.607932 32 H 7.988856 6.742335 7.859697 6.821219 4.727499 33 H 8.576198 6.995561 8.054968 7.949392 5.152453 34 H 8.070732 6.463571 7.069976 7.636567 4.595869 35 H 6.869736 5.591179 5.674603 6.088023 3.414974 36 O 6.253362 5.520005 5.154940 4.895814 3.330058 37 H 6.511309 6.018473 5.433184 4.999992 4.003768 11 12 13 14 15 11 H 0.000000 12 H 2.540752 0.000000 13 H 3.060165 1.745975 0.000000 14 C 4.206964 2.755456 2.820953 0.000000 15 C 4.910944 2.813903 2.806004 1.394526 0.000000 16 C 6.267612 4.106368 4.141898 2.424407 1.394496 17 C 6.943216 5.056407 5.159478 2.808973 2.413899 18 C 6.467270 5.023937 5.168223 2.426296 2.776544 19 C 5.170315 4.041408 4.177685 1.400361 2.399606 20 H 5.102744 4.508831 4.664621 2.147480 3.380675 21 H 7.269740 6.013110 6.181458 3.404092 3.860286 22 H 8.012122 6.059434 6.167203 3.892488 3.397171 23 H 6.946999 4.600901 4.597343 3.400164 2.146218 24 H 4.651619 2.333048 2.196011 2.156672 1.081640 25 C 3.345661 3.466988 2.786889 2.513049 3.584283 26 C 3.597547 4.475901 4.017709 3.611606 4.843349 27 C 4.700501 5.716573 4.980047 4.763918 5.921093 28 C 5.440098 6.121303 5.019571 5.073960 6.017542 29 C 5.276534 5.427238 4.097691 4.356846 5.056661 30 C 4.326204 4.103908 2.855318 3.055946 3.739541 31 H 4.665498 3.870347 2.435024 2.884446 3.154352 32 H 6.150244 6.102936 4.601753 5.039827 5.520081 33 H 6.396990 7.177531 6.012167 6.120402 7.031726 34 H 5.248710 6.557047 5.955408 5.660396 6.886510 35 H 3.367325 4.534524 4.481237 3.861138 5.178461 36 O 2.558866 2.702142 3.374141 2.417523 3.583590 37 H 2.977141 2.584186 3.669978 2.456028 3.424686 16 17 18 19 20 16 C 0.000000 17 C 1.387716 0.000000 18 C 2.401025 1.393256 0.000000 19 C 2.771846 2.410252 1.387354 0.000000 20 H 3.854841 3.390484 2.143152 1.083003 0.000000 21 H 3.385375 2.151583 1.083769 2.142679 2.463944 22 H 2.148885 1.083514 2.153585 3.393008 4.286067 23 H 1.083696 2.147359 3.386706 3.855505 4.938502 24 H 2.135437 3.382749 3.857906 3.389919 4.287810 25 C 4.739013 5.064718 4.370562 3.085179 2.939258 26 C 5.934817 6.059616 5.127588 3.817082 3.267760 27 C 6.935667 6.996851 6.048613 4.856117 4.262411 28 C 6.957515 7.092436 6.311300 5.259335 4.869440 29 C 5.967408 6.260513 5.709331 4.750392 4.650385 30 C 4.768874 5.192385 4.722172 3.681371 3.758734 31 H 4.121781 4.741075 4.563622 3.713158 4.086822 32 H 6.309511 6.648475 6.254738 5.457140 5.478118 33 H 7.914329 8.001701 7.214025 6.234878 5.808463 34 H 7.882548 7.852376 6.802515 5.622740 4.884523 35 H 6.264721 6.318398 5.291553 3.952810 3.252768 36 O 4.710680 4.963857 4.197117 2.883376 2.662457 37 H 4.433786 4.686787 4.029010 2.889262 2.851406 21 22 23 24 25 21 H 0.000000 22 H 2.482919 0.000000 23 H 4.286006 2.479060 0.000000 24 H 4.941675 4.275303 2.446054 0.000000 25 C 5.065702 6.109657 5.625036 3.845110 0.000000 26 C 5.612007 7.076048 6.886073 5.176811 1.393878 27 C 6.423361 7.956453 7.862008 6.241665 2.420493 28 C 6.732583 7.999622 7.787140 6.266708 2.805863 29 C 6.280329 7.155969 6.695750 5.218549 2.423649 30 C 5.446639 6.162422 5.519027 3.885572 1.397652 31 H 5.404689 5.670554 4.729420 3.163842 2.153746 32 H 6.826758 7.461348 6.917760 5.611067 3.401149 33 H 7.557990 8.859696 8.720528 7.276175 3.889393 34 H 7.063042 8.792355 8.842266 7.240205 3.397403 35 H 5.705799 7.334210 7.252812 5.551396 2.142004 36 O 4.858934 6.009047 5.633888 3.916497 2.389865 37 H 4.704820 5.686023 5.311421 3.780402 3.214916 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.415245 1.388962 0.000000 29 C 2.777776 2.400726 1.392340 0.000000 30 C 2.400406 2.771319 2.410776 1.388858 0.000000 31 H 3.386374 3.855060 3.387407 2.138710 1.083933 32 H 3.861444 3.385724 2.151312 1.083715 2.143364 33 H 3.398437 2.150658 1.083530 2.152632 3.393638 34 H 2.145732 1.083959 2.147565 3.385932 3.855245 35 H 1.080835 2.149675 3.393378 3.858607 3.380562 36 O 2.690655 4.082773 4.967623 4.809616 3.703447 37 H 3.635093 5.024810 5.877777 5.627332 4.433050 31 32 33 34 35 31 H 0.000000 32 H 2.454836 0.000000 33 H 4.281326 2.482691 0.000000 34 H 4.938979 4.285842 2.479682 0.000000 35 H 4.281101 4.942270 4.289867 2.469325 0.000000 36 O 4.103336 5.785415 6.017856 4.683533 2.287810 37 H 4.664060 6.556286 6.936210 5.615363 3.195888 36 37 36 O 0.000000 37 H 0.964146 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.173716 -0.225958 0.552795 2 6 0 0.948218 -1.092166 -0.061365 3 6 0 2.349875 -0.646055 0.337070 4 6 0 3.447739 -1.553028 -0.188750 5 6 0 4.864958 -1.188496 0.205211 6 1 0 5.569553 -1.866524 -0.272584 7 1 0 5.089677 -0.157182 -0.079975 8 1 0 4.978178 -1.249595 1.291569 9 8 0 3.213158 -2.518137 -0.883720 10 1 0 2.558631 0.368463 -0.020820 11 1 0 2.443689 -0.587723 1.426341 12 1 0 0.801865 -2.129669 0.250655 13 1 0 0.869627 -1.088989 -1.149639 14 6 0 -1.579616 -0.744329 0.206897 15 6 0 -1.817664 -1.766936 -0.710876 16 6 0 -3.116716 -2.199784 -0.974932 17 6 0 -4.195732 -1.618675 -0.323940 18 6 0 -3.970006 -0.596648 0.595664 19 6 0 -2.677417 -0.164211 0.854437 20 1 0 -2.508599 0.634255 1.566369 21 1 0 -4.804811 -0.132748 1.107966 22 1 0 -5.204684 -1.956208 -0.529100 23 1 0 -3.277975 -2.996739 -1.691351 24 1 0 -0.997076 -2.242821 -1.230601 25 6 0 -0.031416 1.232396 0.101777 26 6 0 0.274688 2.250993 1.002697 27 6 0 0.418761 3.565489 0.563085 28 6 0 0.260782 3.879834 -0.780584 29 6 0 -0.047965 2.868420 -1.686302 30 6 0 -0.194338 1.558889 -1.247404 31 1 0 -0.453233 0.786727 -1.962701 32 1 0 -0.181903 3.100616 -2.736342 33 1 0 0.372250 4.902500 -1.120830 34 1 0 0.655091 4.344626 1.278670 35 1 0 0.397586 2.012975 2.049811 36 8 0 -0.027448 -0.234177 1.988733 37 1 0 -0.356147 -1.081876 2.309576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4346933 0.2904620 0.2065060 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8945283996 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.84D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000011 0.000002 -0.000016 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) = -809.336665672 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0042 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 0.000113214 0.000156149 -0.000079311 2 6 -0.000094912 -0.000025780 0.000065723 3 6 0.000045711 -0.000057071 0.000017200 4 6 -0.000024125 0.000034669 -0.000060206 5 6 0.000020138 -0.000021492 -0.000011452 6 1 0.000007719 0.000003002 0.000007330 7 1 -0.000011943 -0.000004171 0.000010714 8 1 -0.000005688 0.000004625 0.000006501 9 8 0.000013788 0.000004430 0.000011217 10 1 0.000009560 0.000019665 -0.000023205 11 1 -0.000005577 0.000028461 0.000019856 12 1 0.000006916 0.000008813 -0.000011010 13 1 0.000026359 0.000028970 -0.000007206 14 6 0.000086727 0.000030484 -0.000183154 15 6 -0.000117699 0.000006435 0.000018068 16 6 0.000049114 -0.000013510 0.000089112 17 6 0.000023875 0.000026349 -0.000080462 18 6 -0.000080150 -0.000025804 0.000019328 19 6 0.000036467 -0.000024180 0.000134274 20 1 -0.000010715 -0.000003978 -0.000029370 21 1 0.000016968 0.000014105 0.000001437 22 1 -0.000002347 -0.000005628 0.000004071 23 1 -0.000003375 -0.000007729 -0.000004354 24 1 -0.000002501 -0.000004773 -0.000009084 25 6 -0.000019534 -0.000074957 0.000042807 26 6 0.000034681 -0.000009649 -0.000052545 27 6 -0.000001162 0.000036126 -0.000003181 28 6 -0.000022876 -0.000017942 0.000019963 29 6 0.000034652 -0.000016344 -0.000029701 30 6 -0.000007442 0.000069387 -0.000010744 31 1 0.000007791 -0.000020381 0.000005162 32 1 0.000000527 -0.000005399 0.000004587 33 1 -0.000011502 -0.000004969 -0.000001753 34 1 -0.000001961 0.000000776 0.000003099 35 1 -0.000001497 -0.000008382 0.000018658 36 8 -0.000113640 -0.000143389 0.000089127 37 1 0.000004439 0.000023080 0.000008503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183154 RMS 0.000046794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183839 RMS 0.000022947 Search for a local minimum. Step number 24 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.22D-09 DEPred=-6.42D-09 R= 1.90D-01 Trust test= 1.90D-01 RLast= 2.76D-03 DXMaxT set to 2.03D-01 ITU= 0 0 -1 1 -1 1 -1 1 1 1 0 0 0 -1 0 1 1 1 1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00001 0.00083 0.00221 0.00298 0.00399 Eigenvalues --- 0.00506 0.00671 0.01560 0.01671 0.02000 Eigenvalues --- 0.02029 0.02145 0.02168 0.02172 0.02177 Eigenvalues --- 0.02190 0.02198 0.02205 0.02209 0.02211 Eigenvalues --- 0.02219 0.02228 0.02236 0.02298 0.02553 Eigenvalues --- 0.02800 0.03662 0.03984 0.04755 0.05264 Eigenvalues --- 0.05474 0.06897 0.07381 0.08232 0.08564 Eigenvalues --- 0.09894 0.10125 0.12291 0.13122 0.15427 Eigenvalues --- 0.15932 0.15959 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16026 0.16043 Eigenvalues --- 0.16147 0.16524 0.16761 0.17498 0.18638 Eigenvalues --- 0.20754 0.21959 0.22002 0.22019 0.22093 Eigenvalues --- 0.22328 0.23527 0.23889 0.24563 0.24984 Eigenvalues --- 0.25562 0.26629 0.28118 0.29820 0.30613 Eigenvalues --- 0.30929 0.32213 0.32742 0.34161 0.34311 Eigenvalues --- 0.34419 0.34467 0.34752 0.34898 0.35070 Eigenvalues --- 0.35472 0.35514 0.35524 0.35546 0.35554 Eigenvalues --- 0.35564 0.35574 0.35582 0.35959 0.36109 Eigenvalues --- 0.37738 0.42324 0.42463 0.43097 0.43572 Eigenvalues --- 0.44537 0.46339 0.46759 0.46848 0.46953 Eigenvalues --- 0.47059 0.47455 0.47633 0.54929 0.99055 Eigenvalue 1 is 5.69D-06 Eigenvector: D45 D44 D42 D41 D43 1 -0.38491 -0.38417 -0.37336 -0.37261 -0.34178 D40 D38 D36 D39 D37 1 -0.33023 -0.18884 -0.18809 -0.17718 -0.17643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.50183161D-06. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Use linear search instead of GDIIS. RFO step: Lambda=-4.64059147D-06 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.19447. Iteration 1 RMS(Cart)= 0.02405296 RMS(Int)= 0.00086211 Iteration 2 RMS(Cart)= 0.00092883 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91915 0.00003 -0.00000 0.00002 0.00002 2.91917 R2 2.90607 0.00002 -0.00000 0.00015 0.00014 2.90621 R3 2.89718 0.00005 -0.00000 0.00023 0.00022 2.89740 R4 2.72762 -0.00018 0.00001 -0.00181 -0.00181 2.72581 R5 2.87984 0.00003 -0.00000 0.00021 0.00021 2.88005 R6 2.06594 0.00000 -0.00000 0.00006 0.00006 2.06600 R7 2.06190 -0.00004 0.00000 -0.00016 -0.00015 2.06175 R8 2.86865 -0.00003 0.00000 -0.00006 -0.00006 2.86859 R9 2.07088 -0.00001 -0.00000 -0.00029 -0.00029 2.07059 R10 2.06898 0.00001 0.00000 0.00025 0.00025 2.06923 R11 2.86379 0.00001 -0.00000 0.00006 0.00006 2.86385 R12 2.29074 -0.00001 0.00000 -0.00004 -0.00004 2.29070 R13 2.05665 0.00001 -0.00000 0.00005 0.00005 2.05670 R14 2.06615 -0.00001 0.00000 0.00048 0.00048 2.06664 R15 2.06727 -0.00000 -0.00000 -0.00054 -0.00054 2.06672 R16 2.63527 0.00009 -0.00000 0.00044 0.00044 2.63571 R17 2.64630 -0.00009 0.00000 -0.00085 -0.00085 2.64545 R18 2.63522 -0.00005 0.00000 -0.00038 -0.00038 2.63484 R19 2.04400 -0.00001 0.00000 0.00004 0.00004 2.04405 R20 2.62240 0.00005 -0.00000 0.00043 0.00043 2.62283 R21 2.04789 0.00000 -0.00000 -0.00003 -0.00003 2.04786 R22 2.63287 -0.00004 0.00000 -0.00035 -0.00035 2.63252 R23 2.04755 -0.00000 0.00000 -0.00001 -0.00001 2.04754 R24 2.62172 0.00004 -0.00000 0.00033 0.00033 2.62204 R25 2.04803 -0.00000 0.00000 0.00002 0.00002 2.04805 R26 2.04658 0.00001 0.00000 0.00007 0.00007 2.04665 R27 2.63405 0.00004 -0.00000 0.00011 0.00011 2.63416 R28 2.64118 -0.00003 0.00000 -0.00017 -0.00017 2.64101 R29 2.63338 -0.00002 0.00000 -0.00029 -0.00029 2.63309 R30 2.04248 -0.00001 0.00000 -0.00001 -0.00001 2.04247 R31 2.62476 0.00002 -0.00000 0.00018 0.00018 2.62493 R32 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R33 2.63114 -0.00003 0.00000 -0.00021 -0.00021 2.63094 R34 2.04758 -0.00000 -0.00000 -0.00001 -0.00001 2.04756 R35 2.62456 0.00002 -0.00000 0.00017 0.00017 2.62473 R36 2.04792 0.00001 -0.00000 0.00003 0.00003 2.04795 R37 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R38 1.82197 0.00002 -0.00000 0.00020 0.00020 1.82218 A1 1.96659 0.00003 -0.00000 -0.00040 -0.00040 1.96619 A2 1.92733 0.00001 -0.00000 0.00038 0.00038 1.92770 A3 1.89519 -0.00004 0.00000 0.00040 0.00040 1.89559 A4 1.91700 -0.00004 0.00000 -0.00067 -0.00067 1.91633 A5 1.89071 0.00001 -0.00000 0.00034 0.00034 1.89106 A6 1.86364 0.00003 -0.00000 -0.00002 -0.00002 1.86361 A7 1.98222 -0.00008 0.00001 -0.00038 -0.00037 1.98185 A8 1.89806 0.00002 0.00000 0.00040 0.00040 1.89846 A9 1.92048 0.00003 -0.00000 -0.00052 -0.00052 1.91996 A10 1.90320 0.00002 -0.00000 0.00041 0.00041 1.90361 A11 1.90304 0.00002 0.00000 0.00011 0.00011 1.90315 A12 1.85228 -0.00001 -0.00000 0.00000 0.00000 1.85229 A13 1.98201 0.00001 -0.00000 0.00014 0.00014 1.98215 A14 1.93995 -0.00001 0.00000 0.00126 0.00126 1.94122 A15 1.93320 0.00001 -0.00000 -0.00149 -0.00149 1.93171 A16 1.87783 0.00002 0.00000 0.00308 0.00308 1.88090 A17 1.89071 -0.00002 -0.00000 -0.00282 -0.00283 1.88788 A18 1.83306 0.00000 0.00000 -0.00017 -0.00017 1.83289 A19 2.02927 -0.00000 0.00000 0.00014 0.00014 2.02940 A20 2.13449 0.00002 -0.00000 0.00019 0.00018 2.13467 A21 2.11943 -0.00002 0.00000 -0.00032 -0.00032 2.11911 A22 1.91926 0.00001 -0.00000 0.00007 0.00005 1.91932 A23 1.92975 -0.00001 -0.00002 -0.00535 -0.00537 1.92438 A24 1.91932 -0.00000 0.00002 0.00527 0.00529 1.92461 A25 1.91779 -0.00001 -0.00001 -0.00322 -0.00324 1.91455 A26 1.91152 -0.00001 0.00001 0.00295 0.00295 1.91448 A27 1.86548 0.00001 -0.00000 0.00035 0.00036 1.86584 A28 2.15468 -0.00003 0.00000 -0.00005 -0.00004 2.15464 A29 2.06354 0.00004 -0.00000 -0.00007 -0.00007 2.06346 A30 2.06495 -0.00002 0.00000 0.00012 0.00012 2.06507 A31 2.10744 0.00001 -0.00000 -0.00004 -0.00004 2.10740 A32 2.10523 -0.00001 0.00000 0.00003 0.00004 2.10526 A33 2.07051 -0.00001 0.00000 0.00001 0.00001 2.07052 A34 2.10078 -0.00001 0.00000 -0.00002 -0.00002 2.10076 A35 2.08526 0.00001 -0.00000 0.00003 0.00003 2.08529 A36 2.09714 -0.00000 0.00000 -0.00001 -0.00001 2.09713 A37 2.08384 -0.00001 0.00000 -0.00016 -0.00015 2.08369 A38 2.09991 0.00000 0.00000 0.00004 0.00004 2.09995 A39 2.09943 0.00001 -0.00000 0.00011 0.00011 2.09955 A40 2.09752 0.00002 -0.00000 0.00016 0.00016 2.09768 A41 2.09578 0.00001 -0.00000 0.00025 0.00025 2.09603 A42 2.08987 -0.00003 0.00000 -0.00041 -0.00041 2.08946 A43 2.11183 0.00001 -0.00000 -0.00007 -0.00007 2.11176 A44 2.07967 0.00003 -0.00000 0.00035 0.00035 2.08002 A45 2.09169 -0.00003 0.00000 -0.00028 -0.00028 2.09140 A46 2.12394 0.00001 0.00000 0.00009 0.00009 2.12404 A47 2.08906 0.00000 -0.00000 -0.00004 -0.00005 2.08901 A48 2.07010 -0.00001 0.00000 -0.00004 -0.00004 2.07007 A49 2.10380 0.00000 -0.00000 -0.00005 -0.00005 2.10375 A50 2.08314 -0.00001 0.00000 0.00005 0.00005 2.08319 A51 2.09624 0.00001 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-0.00000 -0.00014 -0.00015 3.13970 D61 -0.00222 0.00000 -0.00000 -0.00004 -0.00004 -0.00227 D62 0.00201 -0.00000 0.00000 -0.00008 -0.00007 0.00194 D63 3.13803 0.00000 -0.00000 -0.00027 -0.00027 3.13775 D64 -3.13910 0.00000 -0.00000 -0.00017 -0.00018 -3.13928 D65 -0.00309 0.00001 -0.00001 -0.00037 -0.00037 -0.00346 D66 -0.00482 -0.00000 0.00000 -0.00009 -0.00009 -0.00491 D67 3.13588 -0.00000 0.00000 0.00012 0.00012 3.13600 D68 -3.14086 -0.00001 0.00001 0.00010 0.00011 -3.14075 D69 -0.00016 -0.00001 0.00001 0.00031 0.00032 0.00016 D70 3.12418 0.00001 -0.00001 0.00099 0.00098 3.12516 D71 -0.02006 0.00002 -0.00001 0.00122 0.00120 -0.01885 D72 -0.00357 0.00000 -0.00000 0.00013 0.00013 -0.00344 D73 3.13538 0.00001 -0.00000 0.00036 0.00035 3.13573 D74 -3.12200 -0.00001 0.00001 -0.00029 -0.00027 -3.12227 D75 0.03609 -0.00001 0.00001 -0.00105 -0.00104 0.03505 D76 0.00603 -0.00000 0.00000 0.00056 0.00056 0.00660 D77 -3.11907 -0.00000 0.00000 -0.00020 -0.00020 -3.11927 D78 -0.00127 0.00000 -0.00000 -0.00052 -0.00052 -0.00179 D79 3.13957 0.00000 -0.00000 0.00007 0.00007 3.13964 D80 -3.14020 -0.00000 0.00000 -0.00075 -0.00075 -3.14094 D81 0.00064 -0.00000 0.00000 -0.00016 -0.00016 0.00048 D82 0.00371 -0.00000 0.00000 0.00022 0.00022 0.00393 D83 3.14066 -0.00000 0.00000 0.00008 0.00008 3.14074 D84 -3.13712 -0.00000 0.00000 -0.00037 -0.00037 -3.13749 D85 -0.00017 -0.00000 0.00000 -0.00051 -0.00051 -0.00068 D86 -0.00127 0.00000 -0.00000 0.00047 0.00047 -0.00081 D87 3.13300 0.00000 -0.00000 0.00010 0.00009 3.13310 D88 -3.13822 0.00000 -0.00000 0.00061 0.00061 -3.13762 D89 -0.00395 0.00000 -0.00000 0.00024 0.00023 -0.00372 D90 -0.00365 -0.00000 -0.00000 -0.00087 -0.00087 -0.00452 D91 3.12155 0.00000 -0.00000 -0.00010 -0.00010 3.12145 D92 -3.13796 -0.00000 0.00000 -0.00050 -0.00050 -3.13846 D93 -0.01275 0.00000 0.00000 0.00027 0.00027 -0.01248 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.155128 0.001800 NO RMS Displacement 0.024098 0.001200 NO Predicted change in Energy=-4.293060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019489 0.015656 0.002689 2 6 0 0.006138 0.043449 1.547139 3 6 0 1.397729 0.030991 2.168487 4 6 0 1.388246 0.158723 3.681065 5 6 0 2.741178 0.147391 4.363810 6 1 0 2.614880 0.241925 5.440673 7 1 0 3.272982 -0.780449 4.135128 8 1 0 3.360212 0.968703 3.991865 9 8 0 0.361037 0.265003 4.315843 10 1 0 1.937588 -0.887875 1.913902 11 1 0 2.010321 0.842074 1.761201 12 1 0 -0.524894 0.939868 1.878341 13 1 0 -0.562626 -0.804872 1.930813 14 6 0 -1.390246 0.115617 -0.603775 15 6 0 -2.559603 0.045628 0.153227 16 6 0 -3.809858 0.149396 -0.455178 17 6 0 -3.909434 0.328202 -1.827950 18 6 0 -2.748081 0.400760 -2.593876 19 6 0 -1.504647 0.292647 -1.987729 20 1 0 -0.605651 0.344661 -2.589463 21 1 0 -2.812572 0.536627 -3.667169 22 1 0 -4.881366 0.410265 -2.299764 23 1 0 -4.705126 0.092990 0.152835 24 1 0 -2.514547 -0.088567 1.225587 25 6 0 0.714085 -1.253743 -0.504252 26 6 0 1.919155 -1.200053 -1.202811 27 6 0 2.539359 -2.370347 -1.635524 28 6 0 1.966528 -3.608697 -1.375086 29 6 0 0.761697 -3.670602 -0.680207 30 6 0 0.141856 -2.503633 -0.252245 31 1 0 -0.805204 -2.568976 0.270934 32 1 0 0.299391 -4.629458 -0.476887 33 1 0 2.449568 -4.517866 -1.712886 34 1 0 3.475228 -2.308668 -2.178949 35 1 0 2.369684 -0.239510 -1.409155 36 8 0 0.797974 1.133740 -0.471095 37 1 0 0.261375 1.927933 -0.365719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544758 0.000000 3 C 2.567190 1.524058 0.000000 4 C 3.927393 2.545024 1.517991 0.000000 5 C 5.142404 3.927452 2.576402 1.515485 0.000000 6 H 6.029836 4.690899 3.497592 2.146573 1.088357 7 H 5.319404 4.248384 2.835963 2.154170 1.093617 8 H 5.289826 4.252363 2.838195 2.154371 1.093664 9 O 4.333836 2.800137 2.395961 1.212187 2.383527 10 H 2.854507 2.175403 1.095708 2.126031 2.778413 11 H 2.781860 2.168034 1.094992 2.130686 2.791112 12 H 2.160693 1.093279 2.146327 2.742281 4.180048 13 H 2.174808 1.091030 2.144329 2.792453 4.212053 14 C 1.537902 2.565448 3.932607 5.107027 6.461158 15 C 2.583656 2.919936 4.440942 5.295653 6.770350 16 C 3.858941 4.310722 5.832375 6.642957 8.132571 17 C 4.345729 5.177259 6.650249 7.644827 9.088521 18 C 3.814432 4.986120 6.324916 7.519485 8.865977 19 C 2.522197 3.852254 5.076060 6.365688 7.641346 20 H 2.686688 4.192432 5.172041 6.582531 7.719338 21 H 4.664744 5.947887 7.213680 8.472675 9.772014 22 H 5.429124 6.230643 7.715967 8.668427 10.127956 23 H 4.727633 4.913507 6.427405 7.041442 8.554689 24 H 2.815614 2.544539 4.026071 4.617609 6.125908 25 C 1.533240 2.528260 3.043262 4.468380 5.456217 26 C 2.557324 3.573255 3.626707 5.097095 5.786069 27 C 3.837511 4.730006 4.641147 5.998947 6.509358 28 C 4.338797 5.071557 5.111533 6.331865 6.902405 29 C 3.821743 4.396147 4.713956 5.837549 6.628538 30 C 2.535109 3.121510 3.723100 4.910453 5.923880 31 H 2.726242 3.018566 3.900442 4.886774 6.058639 32 H 4.678186 5.100857 5.470296 6.434349 7.225853 33 H 5.422297 6.115857 6.071534 7.217450 7.666544 34 H 4.701506 5.608099 5.356325 6.692031 7.027002 35 H 2.753511 3.795535 3.717175 5.199244 5.797829 36 O 1.442436 2.426727 2.922867 4.305753 5.303322 37 H 1.962406 2.697304 3.363315 4.558114 5.629227 6 7 8 9 10 6 H 0.000000 7 H 1.784038 0.000000 8 H 1.784032 1.757175 0.000000 9 O 2.519043 3.099202 3.097613 0.000000 10 H 3.764742 2.593967 3.128685 3.095798 0.000000 11 H 3.776795 3.140449 2.610383 3.095052 1.738198 12 H 4.799533 4.740933 4.422880 2.679876 3.066876 13 H 4.848860 4.423968 4.773066 2.772392 2.501648 14 C 7.252057 6.708639 6.664421 5.224170 4.291873 15 C 7.400736 7.110344 7.115576 5.089758 4.918956 16 C 8.720486 8.491299 8.476872 6.338169 6.302508 17 C 9.767650 9.400772 9.334251 7.482454 7.047550 18 C 9.661291 9.106478 9.000321 7.578210 6.628434 19 C 8.494364 7.840068 7.738181 6.573931 5.335292 20 H 8.652482 7.844093 7.709174 6.973097 5.316719 21 H 10.606454 9.982209 9.846357 8.595002 7.466028 22 H 10.776660 10.455574 10.383644 8.442166 8.120239 23 H 9.031384 8.959451 8.975227 6.559439 6.941837 24 H 6.647344 6.514570 6.578974 4.235998 4.575388 25 C 6.418112 5.319380 5.670654 5.066019 2.734645 26 C 6.833682 5.522908 5.810749 5.918586 3.132362 27 C 7.543356 6.030457 6.594737 6.863594 3.893363 28 C 7.855076 6.329950 7.190209 7.068934 4.268624 29 C 7.497154 6.151991 7.078396 6.372600 3.981920 30 C 6.786991 5.658830 6.358254 5.346103 3.244614 31 H 6.806199 5.895968 6.611444 5.074727 3.612251 32 H 8.006833 6.702821 7.789594 6.850534 4.732759 33 H 8.593971 6.988961 7.967176 7.973919 5.156797 34 H 8.081111 6.499533 6.988085 7.648810 4.597219 35 H 6.871101 5.643371 5.622449 6.088086 3.413179 36 O 6.248638 5.568400 5.148816 4.884711 3.327740 37 H 6.488127 6.054976 5.432444 4.969134 3.991884 11 12 13 14 15 11 H 0.000000 12 H 2.539803 0.000000 13 H 3.059617 1.745937 0.000000 14 C 4.205319 2.754836 2.820708 0.000000 15 C 4.909594 2.813490 2.805545 1.394757 0.000000 16 C 6.266309 4.106232 4.141027 2.424406 1.394296 17 C 6.941871 5.056267 5.158806 2.808933 2.413908 18 C 6.465589 5.023337 5.167453 2.426010 2.776368 19 C 5.168302 4.040459 4.176952 1.399913 2.399509 20 H 5.100883 4.508000 4.664351 2.147325 3.380783 21 H 7.267792 6.012383 6.180557 3.403622 3.860116 22 H 8.010821 6.059364 6.166511 3.892443 3.397162 23 H 6.945876 4.600969 4.596485 3.400206 2.146046 24 H 4.650527 2.332913 2.195548 2.156921 1.081663 25 C 3.347380 3.467528 2.785860 2.512621 3.582970 26 C 3.600550 4.477291 4.016840 3.611366 4.842503 27 C 4.705026 5.717903 4.979134 4.763016 5.919119 28 C 5.444959 6.122207 5.018667 5.072807 6.014624 29 C 5.280510 5.427515 4.096787 4.355704 5.053317 30 C 4.328843 4.103858 2.854439 3.054731 3.736445 31 H 4.667263 3.869667 2.434359 2.883476 3.150861 32 H 6.154184 6.102782 4.600821 5.038523 5.516097 33 H 6.402435 7.178524 6.011338 6.119107 7.028489 34 H 5.253372 6.558626 5.954478 5.659609 6.884834 35 H 3.368994 4.536203 4.480341 3.861583 5.178823 36 O 2.556951 2.703223 3.373220 2.417123 3.584284 37 H 2.960016 2.574936 3.663504 2.463536 3.430786 16 17 18 19 20 16 C 0.000000 17 C 1.387944 0.000000 18 C 2.400954 1.393072 0.000000 19 C 2.771864 2.410351 1.387526 0.000000 20 H 3.854898 3.390450 2.143168 1.083043 0.000000 21 H 3.385470 2.151575 1.083779 2.142594 2.463494 22 H 2.149111 1.083510 2.153485 3.393144 4.286020 23 H 1.083682 2.147547 3.386616 3.855508 4.938545 24 H 2.135282 3.382823 3.857755 3.389782 4.287910 25 C 4.736799 5.062772 4.369268 3.084607 2.940188 26 C 5.933090 6.057954 5.126475 3.816631 3.268576 27 C 6.932162 6.993291 6.046030 4.854850 4.262904 28 C 6.952419 7.087397 6.307831 5.257840 4.870304 29 C 5.961723 6.255175 5.705844 4.749029 4.651584 30 C 4.764010 5.187975 4.719159 3.679954 3.759538 31 H 4.116398 4.736581 4.560837 3.712098 4.087905 32 H 6.302686 6.642136 6.250745 5.455669 5.479410 33 H 7.908576 7.995907 7.210033 6.233169 5.809210 34 H 7.879464 7.849173 6.800201 5.621616 4.884900 35 H 6.264827 6.318624 5.291977 3.953275 3.253767 36 O 4.711826 4.964840 4.197376 2.882652 2.660882 37 H 4.443662 4.700309 4.043979 2.902398 2.864179 21 22 23 24 25 21 H 0.000000 22 H 2.483077 0.000000 23 H 4.286141 2.479308 0.000000 24 H 4.941533 4.275368 2.445894 0.000000 25 C 5.064265 6.107525 5.622571 3.843701 0.000000 26 C 5.610558 7.074144 6.884100 5.175928 1.393937 27 C 6.420377 7.952369 7.858041 6.239746 2.420373 28 C 6.728830 7.993794 7.781260 6.263773 2.805847 29 C 6.276792 7.149868 6.689151 5.215055 2.423723 30 C 5.443669 6.157589 5.513599 3.882397 1.397561 31 H 5.402125 5.665639 4.723283 3.160007 2.153831 32 H 6.822804 7.453988 6.909650 5.606813 3.401202 33 H 7.553625 8.852881 8.713814 7.272946 3.889370 34 H 7.060236 8.788621 8.838743 7.238585 3.397262 35 H 5.705856 7.334379 7.252813 5.551608 2.142084 36 O 4.858752 6.010187 5.635296 3.917341 2.389186 37 H 4.720641 5.700143 5.319967 3.782098 3.216707 26 27 28 29 30 26 C 0.000000 27 C 1.393370 0.000000 28 C 2.415262 1.389055 0.000000 29 C 2.777848 2.400703 1.392231 0.000000 30 C 2.400351 2.771145 2.410678 1.388946 0.000000 31 H 3.386445 3.854885 3.387167 2.138558 1.083932 32 H 3.861531 3.385776 2.151293 1.083730 2.143459 33 H 3.398441 2.150788 1.083524 2.152485 3.393544 34 H 2.145516 1.083959 2.147661 3.385904 3.855071 35 H 1.080831 2.149534 3.393393 3.858676 3.380519 36 O 2.690547 4.082516 4.967235 4.809027 3.702548 37 H 3.637754 5.027606 5.880531 5.629638 4.434629 31 32 33 34 35 31 H 0.000000 32 H 2.454578 0.000000 33 H 4.281035 2.482621 0.000000 34 H 4.938805 4.285910 2.479869 0.000000 35 H 4.281241 4.942356 4.289868 2.469054 0.000000 36 O 4.102547 5.784727 6.017512 4.683442 2.288240 37 H 4.665309 6.558444 6.939120 5.618314 3.198677 36 37 36 O 0.000000 37 H 0.964254 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.173058 -0.226726 0.553844 2 6 0 0.949031 -1.092471 -0.060710 3 6 0 2.350452 -0.646643 0.339302 4 6 0 3.448616 -1.555477 -0.182571 5 6 0 4.868735 -1.165348 0.174859 6 1 0 5.569214 -1.881326 -0.250847 7 1 0 5.092110 -0.162986 -0.201135 8 1 0 4.990512 -1.131951 1.261209 9 8 0 3.212512 -2.540706 -0.848135 10 1 0 2.560027 0.368695 -0.015301 11 1 0 2.442274 -0.591191 1.429028 12 1 0 0.802330 -2.130540 0.249372 13 1 0 0.870873 -1.087292 -1.148924 14 6 0 -1.578692 -0.745592 0.207269 15 6 0 -1.816171 -1.766254 -0.713164 16 6 0 -3.114983 -2.197478 -0.979988 17 6 0 -4.194568 -1.617611 -0.328345 18 6 0 -3.969151 -0.598163 0.593914 19 6 0 -2.676491 -0.166794 0.855026 20 1 0 -2.508341 0.629766 1.569309 21 1 0 -4.804013 -0.134882 1.106704 22 1 0 -5.203448 -1.954340 -0.535154 23 1 0 -3.275857 -2.992626 -1.698477 24 1 0 -0.995252 -2.240917 -1.233531 25 6 0 -0.032115 1.231897 0.102868 26 6 0 0.272988 2.250873 1.003791 27 6 0 0.414622 3.565505 0.564286 28 6 0 0.255828 3.879818 -0.779390 29 6 0 -0.051548 2.868125 -1.685096 30 6 0 -0.196313 1.558365 -1.246070 31 1 0 -0.454276 0.786111 -1.961603 32 1 0 -0.186034 3.100125 -2.735125 33 1 0 0.365490 4.902691 -1.119580 34 1 0 0.650258 4.344835 1.279889 35 1 0 0.397201 2.012892 2.050755 36 8 0 -0.027058 -0.234821 1.988849 37 1 0 -0.339803 -1.089010 2.308751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4347584 0.2906259 0.2064337 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.9437914378 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.78D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000393 -0.000119 -0.000382 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -809.336667902 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0042 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 -0.000126194 -0.000046672 0.000035713 2 6 0.000029245 -0.000024296 0.000052404 3 6 -0.000018186 -0.000027807 0.000010832 4 6 0.000035702 0.000105703 0.000040570 5 6 0.000002112 -0.000058832 0.000010367 6 1 -0.000019948 0.000011583 -0.000020834 7 1 0.000038649 0.000012274 -0.000006988 8 1 0.000015671 -0.000019938 -0.000024163 9 8 -0.000066630 -0.000023597 -0.000006985 10 1 -0.000020397 0.000027146 -0.000010903 11 1 0.000026294 0.000026405 0.000012738 12 1 0.000083000 -0.000039752 0.000007727 13 1 -0.000041831 -0.000033021 0.000040404 14 6 0.000009375 -0.000065034 0.000087462 15 6 0.000048672 -0.000106769 -0.000030583 16 6 -0.000046041 0.000121936 -0.000054701 17 6 -0.000009883 -0.000008903 0.000085654 18 6 0.000073836 -0.000015940 -0.000038071 19 6 -0.000087734 0.000048225 -0.000138706 20 1 -0.000023115 -0.000016344 0.000016887 21 1 -0.000015738 0.000028407 0.000006810 22 1 -0.000005658 -0.000024410 0.000005763 23 1 -0.000017880 -0.000014012 -0.000004588 24 1 -0.000001985 0.000021556 -0.000023760 25 6 -0.000029892 0.000005269 0.000025629 26 6 -0.000043619 0.000065755 0.000013026 27 6 0.000072889 -0.000076906 0.000003614 28 6 0.000031692 0.000011193 -0.000025668 29 6 -0.000032417 0.000049280 -0.000030572 30 6 0.000019702 -0.000047085 0.000067824 31 1 -0.000005488 0.000017294 -0.000013712 32 1 0.000004323 0.000004847 -0.000001223 33 1 0.000008759 0.000000091 -0.000001378 34 1 -0.000007091 -0.000013182 -0.000010962 35 1 -0.000008649 0.000000531 0.000000710 36 8 0.000152182 0.000179868 -0.000020975 37 1 -0.000023729 -0.000074862 -0.000059361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179868 RMS 0.000048541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177514 RMS 0.000031748 Search for a local minimum. Step number 25 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.23D-06 DEPred=-4.29D-06 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 3.4126D-01 5.3644D-01 Trust test= 5.20D-01 RLast= 1.79D-01 DXMaxT set to 3.41D-01 ITU= 1 0 0 -1 1 -1 1 -1 1 1 1 0 0 0 -1 0 1 1 1 1 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00001 0.00085 0.00216 0.00309 0.00362 Eigenvalues --- 0.00470 0.00698 0.01481 0.01618 0.01902 Eigenvalues --- 0.02028 0.02145 0.02169 0.02173 0.02185 Eigenvalues --- 0.02190 0.02198 0.02205 0.02211 0.02212 Eigenvalues --- 0.02220 0.02228 0.02245 0.02300 0.02652 Eigenvalues --- 0.02819 0.03619 0.03878 0.04758 0.05264 Eigenvalues --- 0.05482 0.06890 0.07373 0.08228 0.08521 Eigenvalues --- 0.09880 0.10133 0.12445 0.12942 0.14945 Eigenvalues --- 0.15929 0.15950 0.15989 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16012 0.16035 0.16055 Eigenvalues --- 0.16233 0.16476 0.16779 0.16964 0.18807 Eigenvalues --- 0.20786 0.21991 0.22001 0.22037 0.22134 Eigenvalues --- 0.22292 0.23598 0.23892 0.24846 0.25001 Eigenvalues --- 0.25700 0.26769 0.28302 0.29792 0.30606 Eigenvalues --- 0.30917 0.31826 0.33131 0.34129 0.34315 Eigenvalues --- 0.34456 0.34481 0.34709 0.35043 0.35130 Eigenvalues --- 0.35488 0.35513 0.35524 0.35548 0.35554 Eigenvalues --- 0.35572 0.35582 0.35592 0.35927 0.36530 Eigenvalues --- 0.38932 0.42238 0.42507 0.43053 0.43466 Eigenvalues --- 0.44361 0.46362 0.46681 0.46854 0.46871 Eigenvalues --- 0.47145 0.47535 0.47664 0.55072 0.99125 Eigenvalue 1 is 1.27D-05 Eigenvector: D45 D44 D42 D41 D43 1 -0.38547 -0.38338 -0.37357 -0.37148 -0.34196 D40 D38 D36 D39 D37 1 -0.33006 -0.19293 -0.19111 -0.18091 -0.17909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.04862788D-06. 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 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34729 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.65271 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00283209 RMS(Int)= 0.00001216 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91917 0.00011 0.00043 0.00000 0.00043 2.91960 R2 2.90621 0.00010 -0.00001 0.00000 -0.00001 2.90621 R3 2.89740 -0.00002 0.00010 0.00000 0.00010 2.89750 R4 2.72581 0.00018 0.00056 0.00000 0.00056 2.72636 R5 2.88005 -0.00001 0.00011 0.00000 0.00011 2.88016 R6 2.06600 -0.00007 -0.00025 0.00000 -0.00025 2.06575 R7 2.06175 0.00006 0.00013 0.00000 0.00013 2.06188 R8 2.86859 -0.00000 0.00006 0.00000 0.00006 2.86865 R9 2.07059 -0.00003 -0.00002 0.00000 -0.00002 2.07057 R10 2.06923 0.00003 -0.00005 0.00000 -0.00005 2.06918 R11 2.86385 0.00001 -0.00003 0.00000 -0.00003 2.86382 R12 2.29070 0.00005 0.00003 0.00000 0.00003 2.29073 R13 2.05670 -0.00002 -0.00008 0.00000 -0.00008 2.05662 R14 2.06664 0.00001 0.00010 0.00000 0.00010 2.06674 R15 2.06672 0.00000 -0.00005 0.00000 -0.00005 2.06668 R16 2.63571 -0.00002 -0.00010 0.00000 -0.00010 2.63561 R17 2.64545 0.00014 0.00042 0.00000 0.00042 2.64587 R18 2.63484 0.00005 0.00015 0.00000 0.00015 2.63498 R19 2.04405 -0.00003 -0.00006 0.00000 -0.00006 2.04399 R20 2.62283 -0.00007 -0.00024 0.00000 -0.00024 2.62259 R21 2.04786 0.00001 0.00003 0.00000 0.00003 2.04789 R22 2.63252 0.00003 0.00018 0.00000 0.00018 2.63270 R23 2.04754 0.00000 0.00001 0.00000 0.00001 2.04754 R24 2.62204 -0.00003 -0.00017 0.00000 -0.00017 2.62187 R25 2.04805 -0.00000 -0.00002 0.00000 -0.00002 2.04803 R26 2.04665 -0.00003 -0.00005 0.00000 -0.00005 2.04661 R27 2.63416 0.00002 0.00004 0.00000 0.00004 2.63420 R28 2.64101 -0.00001 0.00000 0.00000 0.00000 2.64101 R29 2.63309 0.00008 0.00020 0.00000 0.00020 2.63329 R30 2.04247 -0.00000 -0.00005 0.00000 -0.00005 2.04243 R31 2.62493 -0.00003 -0.00008 0.00000 -0.00008 2.62485 R32 2.04839 -0.00000 -0.00002 0.00000 -0.00002 2.04837 R33 2.63094 0.00004 0.00007 0.00000 0.00007 2.63101 R34 2.04756 0.00000 0.00001 0.00000 0.00001 2.04757 R35 2.62473 -0.00001 -0.00006 0.00000 -0.00006 2.62466 R36 2.04795 -0.00001 0.00000 0.00000 0.00000 2.04795 R37 2.04834 -0.00000 -0.00001 0.00000 -0.00001 2.04833 R38 1.82218 -0.00006 -0.00012 0.00000 -0.00012 1.82206 A1 1.96619 0.00006 0.00041 0.00000 0.00041 1.96661 A2 1.92770 -0.00006 -0.00020 0.00000 -0.00020 1.92751 A3 1.89559 0.00001 -0.00035 0.00000 -0.00035 1.89524 A4 1.91633 0.00003 0.00005 0.00000 0.00005 1.91638 A5 1.89106 -0.00003 -0.00010 0.00000 -0.00010 1.89095 A6 1.86361 -0.00001 0.00017 0.00000 0.00017 1.86379 A7 1.98185 -0.00001 -0.00045 0.00000 -0.00045 1.98140 A8 1.89846 0.00003 -0.00002 0.00000 -0.00002 1.89844 A9 1.91996 0.00002 0.00044 0.00000 0.00044 1.92040 A10 1.90361 -0.00004 -0.00033 0.00000 -0.00033 1.90327 A11 1.90315 0.00000 0.00018 0.00000 0.00018 1.90333 A12 1.85229 0.00000 0.00022 0.00000 0.00022 1.85250 A13 1.98215 0.00001 0.00002 0.00000 0.00002 1.98217 A14 1.94122 -0.00003 -0.00039 0.00000 -0.00039 1.94083 A15 1.93171 0.00002 0.00011 0.00000 0.00011 1.93182 A16 1.88090 0.00002 -0.00024 0.00000 -0.00024 1.88066 A17 1.88788 -0.00003 0.00030 0.00000 0.00030 1.88818 A18 1.83289 0.00000 0.00021 0.00000 0.00021 1.83310 A19 2.02940 -0.00005 -0.00019 0.00000 -0.00019 2.02922 A20 2.13467 -0.00003 -0.00008 0.00000 -0.00008 2.13459 A21 2.11911 0.00007 0.00027 0.00000 0.00027 2.11937 A22 1.91932 -0.00003 -0.00013 0.00000 -0.00013 1.91918 A23 1.92438 0.00005 -0.00045 0.00000 -0.00045 1.92393 A24 1.92461 -0.00000 0.00060 0.00000 0.00060 1.92521 A25 1.91455 0.00001 -0.00013 0.00000 -0.00013 1.91442 A26 1.91448 0.00002 0.00068 0.00000 0.00068 1.91516 A27 1.86584 -0.00004 -0.00058 0.00000 -0.00058 1.86525 A28 2.15464 0.00000 -0.00028 0.00000 -0.00028 2.15436 A29 2.06346 0.00006 0.00051 0.00000 0.00051 2.06398 A30 2.06507 -0.00007 -0.00024 0.00000 -0.00024 2.06484 A31 2.10740 0.00003 0.00018 0.00000 0.00018 2.10758 A32 2.10526 -0.00001 -0.00006 0.00000 -0.00006 2.10520 A33 2.07052 -0.00002 -0.00012 0.00000 -0.00012 2.07040 A34 2.10076 0.00001 -0.00004 0.00000 -0.00004 2.10072 A35 2.08529 0.00001 0.00004 0.00000 0.00004 2.08533 A36 2.09713 -0.00002 0.00000 0.00000 0.00000 2.09713 A37 2.08369 0.00002 0.00003 0.00000 0.00003 2.08372 A38 2.09995 -0.00002 -0.00002 0.00000 -0.00002 2.09993 A39 2.09955 0.00000 -0.00002 0.00000 -0.00002 2.09953 A40 2.09768 -0.00001 0.00000 0.00000 0.00000 2.09768 A41 2.09603 -0.00001 -0.00012 0.00000 -0.00012 2.09591 A42 2.08946 0.00002 0.00012 0.00000 0.00012 2.08958 A43 2.11176 0.00002 0.00007 0.00000 0.00007 2.11182 A44 2.08002 -0.00002 -0.00005 0.00000 -0.00005 2.07998 A45 2.09140 -0.00001 -0.00002 0.00000 -0.00002 2.09138 A46 2.12404 -0.00005 -0.00017 0.00000 -0.00017 2.12387 A47 2.08901 0.00005 0.00018 0.00000 0.00018 2.08918 A48 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A49 2.10375 0.00002 0.00009 0.00000 0.00009 2.10384 A50 2.08319 -0.00001 -0.00008 0.00000 -0.00008 2.08310 A51 2.09624 -0.00000 -0.00000 0.00000 -0.00000 2.09624 A52 2.10249 -0.00003 -0.00012 0.00000 -0.00012 2.10237 A53 2.08541 0.00003 0.00012 0.00000 0.00012 2.08552 A54 2.09529 -0.00000 0.00001 0.00000 0.00001 2.09529 A55 2.08300 -0.00001 -0.00002 0.00000 -0.00002 2.08298 A56 2.10105 -0.00000 0.00007 0.00000 0.00007 2.10112 A57 2.09913 0.00001 -0.00005 0.00000 -0.00005 2.09907 A58 2.09743 0.00004 0.00017 0.00000 0.00017 2.09760 A59 2.09688 -0.00002 -0.00012 0.00000 -0.00012 2.09676 A60 2.08885 -0.00002 -0.00005 0.00000 -0.00005 2.08880 A61 2.10962 -0.00002 -0.00011 0.00000 -0.00011 2.10950 A62 2.09289 -0.00001 0.00000 0.00000 0.00000 2.09289 A63 2.08058 0.00003 0.00010 0.00000 0.00010 2.08068 A64 1.87779 -0.00007 -0.00048 0.00000 -0.00048 1.87731 D1 -3.08032 0.00002 -0.00021 0.00000 -0.00021 -3.08053 D2 -0.95730 -0.00002 -0.00095 0.00000 -0.00095 -0.95825 D3 1.06463 0.00001 -0.00045 0.00000 -0.00045 1.06418 D4 1.05289 -0.00001 -0.00043 0.00000 -0.00043 1.05247 D5 -3.10728 -0.00005 -0.00116 0.00000 -0.00116 -3.10844 D6 -1.08534 -0.00003 -0.00067 0.00000 -0.00067 -1.08601 D7 -0.98536 0.00002 -0.00032 0.00000 -0.00032 -0.98567 D8 1.13766 -0.00001 -0.00105 0.00000 -0.00105 1.13660 D9 -3.12359 0.00001 -0.00056 0.00000 -0.00056 -3.12415 D10 -0.15023 0.00002 0.00089 0.00000 0.00089 -0.14934 D11 2.98577 -0.00001 0.00020 0.00000 0.00020 2.98597 D12 2.00607 0.00000 0.00096 0.00000 0.00096 2.00703 D13 -1.14112 -0.00002 0.00027 0.00000 0.00027 -1.14084 D14 -2.24781 -0.00001 0.00114 0.00000 0.00114 -2.24667 D15 0.88819 -0.00004 0.00045 0.00000 0.00045 0.88865 D16 -1.98966 0.00003 -0.00055 0.00000 -0.00055 -1.99020 D17 1.13881 0.00002 -0.00012 0.00000 -0.00012 1.13869 D18 2.11485 -0.00002 -0.00097 0.00000 -0.00097 2.11388 D19 -1.03987 -0.00003 -0.00054 0.00000 -0.00054 -1.04041 D20 0.06832 0.00001 -0.00097 0.00000 -0.00097 0.06734 D21 -3.08640 0.00000 -0.00054 0.00000 -0.00054 -3.08695 D22 -1.31872 -0.00008 -0.00957 0.00000 -0.00957 -1.32829 D23 0.82237 -0.00003 -0.00935 0.00000 -0.00935 0.81302 D24 2.88552 -0.00002 -0.00925 0.00000 -0.00925 2.87628 D25 3.06927 -0.00001 -0.00207 0.00000 -0.00207 3.06720 D26 -1.08856 -0.00000 -0.00266 0.00000 -0.00266 -1.09122 D27 0.94193 -0.00000 -0.00257 0.00000 -0.00257 0.93937 D28 0.94912 -0.00001 -0.00151 0.00000 -0.00151 0.94762 D29 3.07448 -0.00000 -0.00210 0.00000 -0.00210 3.07238 D30 -1.17821 -0.00000 -0.00200 0.00000 -0.00200 -1.18021 D31 -1.06643 0.00000 -0.00168 0.00000 -0.00168 -1.06811 D32 1.05892 0.00001 -0.00227 0.00000 -0.00227 1.05665 D33 3.08942 0.00002 -0.00218 0.00000 -0.00218 3.08724 D34 3.13732 -0.00003 -0.00018 0.00000 -0.00018 3.13714 D35 -0.00492 -0.00001 0.00079 0.00000 0.00079 -0.00413 D36 0.97872 -0.00001 0.00048 0.00000 0.00048 0.97920 D37 -2.16351 0.00000 0.00145 0.00000 0.00145 -2.16206 D38 -0.99435 -0.00001 0.00020 0.00000 0.00020 -0.99415 D39 2.14660 0.00001 0.00118 0.00000 0.00118 2.14777 D40 -3.13918 -0.00001 -0.00717 0.00000 -0.00717 3.13684 D41 -1.02582 0.00002 -0.00770 0.00000 -0.00770 -1.03352 D42 1.03058 -0.00000 -0.00832 0.00000 -0.00832 1.02226 D43 0.00305 -0.00002 -0.00813 0.00000 -0.00813 -0.00508 D44 2.11641 -0.00000 -0.00867 0.00000 -0.00867 2.10775 D45 -2.11037 -0.00002 -0.00929 0.00000 -0.00929 -2.11966 D46 3.13616 -0.00005 -0.00131 0.00000 -0.00131 3.13486 D47 -0.00344 -0.00001 -0.00022 0.00000 -0.00022 -0.00366 D48 0.00017 -0.00002 -0.00063 0.00000 -0.00063 -0.00046 D49 -3.13943 0.00001 0.00046 0.00000 0.00046 -3.13897 D50 -3.13248 0.00003 0.00110 0.00000 0.00110 -3.13138 D51 0.00979 0.00003 0.00125 0.00000 0.00125 0.01104 D52 0.00382 0.00001 0.00045 0.00000 0.00045 0.00427 D53 -3.13710 0.00000 0.00060 0.00000 0.00060 -3.13650 D54 -0.00308 0.00003 0.00051 0.00000 0.00051 -0.00257 D55 -3.14079 0.00001 -0.00014 0.00000 -0.00014 -3.14093 D56 3.13656 -0.00001 -0.00056 0.00000 -0.00056 3.13600 D57 -0.00115 -0.00003 -0.00121 0.00000 -0.00121 -0.00236 D58 0.00201 -0.00002 -0.00019 0.00000 -0.00019 0.00182 D59 -3.13996 -0.00002 -0.00056 0.00000 -0.00056 -3.14052 D60 3.13970 0.00000 0.00046 0.00000 0.00046 3.14016 D61 -0.00227 0.00000 0.00009 0.00000 0.00009 -0.00218 D62 0.00194 0.00000 0.00002 0.00000 0.00002 0.00195 D63 3.13775 0.00002 0.00060 0.00000 0.00060 3.13835 D64 -3.13928 0.00000 0.00039 0.00000 0.00039 -3.13889 D65 -0.00346 0.00002 0.00097 0.00000 0.00097 -0.00249 D66 -0.00491 0.00000 -0.00015 0.00000 -0.00015 -0.00506 D67 3.13600 0.00001 -0.00030 0.00000 -0.00030 3.13570 D68 -3.14075 -0.00001 -0.00073 0.00000 -0.00073 -3.14148 D69 0.00016 -0.00001 -0.00088 0.00000 -0.00088 -0.00072 D70 3.12516 -0.00000 0.00029 0.00000 0.00029 3.12544 D71 -0.01885 -0.00000 0.00048 0.00000 0.00048 -0.01837 D72 -0.00344 -0.00000 -0.00014 0.00000 -0.00014 -0.00359 D73 3.13573 0.00000 0.00006 0.00000 0.00006 3.13579 D74 -3.12227 -0.00001 -0.00079 0.00000 -0.00079 -3.12306 D75 0.03505 0.00001 -0.00027 0.00000 -0.00027 0.03478 D76 0.00660 -0.00001 -0.00038 0.00000 -0.00038 0.00622 D77 -3.11927 0.00001 0.00015 0.00000 0.00015 -3.11912 D78 -0.00179 0.00001 0.00046 0.00000 0.00046 -0.00132 D79 3.13964 -0.00000 0.00007 0.00000 0.00007 3.13970 D80 -3.14094 0.00001 0.00027 0.00000 0.00027 -3.14068 D81 0.00048 -0.00000 -0.00013 0.00000 -0.00013 0.00035 D82 0.00393 -0.00001 -0.00027 0.00000 -0.00027 0.00367 D83 3.14074 -0.00001 -0.00029 0.00000 -0.00029 3.14045 D84 -3.13749 0.00001 0.00013 0.00000 0.00013 -3.13736 D85 -0.00068 0.00001 0.00011 0.00000 0.00011 -0.00057 D86 -0.00081 -0.00001 -0.00025 0.00000 -0.00025 -0.00105 D87 3.13310 0.00000 0.00006 0.00000 0.00006 3.13315 D88 -3.13762 -0.00001 -0.00023 0.00000 -0.00023 -3.13784 D89 -0.00372 0.00000 0.00008 0.00000 0.00008 -0.00364 D90 -0.00452 0.00002 0.00057 0.00000 0.00057 -0.00395 D91 3.12145 -0.00000 0.00006 0.00000 0.00006 3.12151 D92 -3.13846 0.00001 0.00027 0.00000 0.00027 -3.13819 D93 -0.01248 -0.00001 -0.00025 0.00000 -0.00025 -0.01273 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.018094 0.001800 NO RMS Displacement 0.002832 0.001200 NO Predicted change in Energy=-1.464148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019006 0.015049 0.003516 2 6 0 0.005410 0.042301 1.548201 3 6 0 1.397232 0.029583 2.169167 4 6 0 1.388360 0.159639 3.681584 5 6 0 2.741606 0.147901 4.363661 6 1 0 2.616192 0.251500 5.439752 7 1 0 3.268713 -0.784427 4.142207 8 1 0 3.364843 0.962653 3.984453 9 8 0 0.361347 0.266973 4.316532 10 1 0 1.935654 -0.890532 1.916097 11 1 0 2.010644 0.839143 1.760163 12 1 0 -0.524941 0.938900 1.879575 13 1 0 -0.563588 -0.805918 1.931957 14 6 0 -1.390404 0.114925 -0.603710 15 6 0 -2.559900 0.045443 0.153029 16 6 0 -3.810149 0.150598 -0.455328 17 6 0 -3.909543 0.329708 -1.827942 18 6 0 -2.748065 0.401431 -2.593927 19 6 0 -1.504795 0.292160 -1.987864 20 1 0 -0.605807 0.343248 -2.589643 21 1 0 -2.812578 0.538096 -3.667107 22 1 0 -4.881416 0.412325 -2.299787 23 1 0 -4.705496 0.094410 0.152616 24 1 0 -2.515043 -0.088436 1.225405 25 6 0 0.714266 -1.254019 -0.503493 26 6 0 1.919177 -1.199428 -1.202300 27 6 0 2.540124 -2.369265 -1.635528 28 6 0 1.967785 -3.607933 -1.375758 29 6 0 0.762983 -3.670647 -0.680823 30 6 0 0.142745 -2.504304 -0.251842 31 1 0 -0.804232 -2.570339 0.271391 32 1 0 0.301151 -4.629842 -0.478018 33 1 0 2.451077 -4.516777 -1.714083 34 1 0 3.475868 -2.306922 -2.179076 35 1 0 2.369106 -0.238556 -1.408280 36 8 0 0.797474 1.133902 -0.469375 37 1 0 0.257041 1.926390 -0.371605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544985 0.000000 3 C 2.567053 1.524116 0.000000 4 C 3.927368 2.545121 1.518025 0.000000 5 C 5.142088 3.927433 2.576266 1.515468 0.000000 6 H 6.029424 4.690855 3.497405 2.146431 1.088317 7 H 5.322455 4.249881 2.838651 2.153871 1.093672 8 H 5.285872 4.250666 2.835027 2.154773 1.093638 9 O 4.333910 2.800148 2.395953 1.212202 2.383701 10 H 2.855098 2.175170 1.095697 2.125872 2.778214 11 H 2.780569 2.168144 1.094964 2.130921 2.791115 12 H 2.160782 1.093147 2.146036 2.741387 4.179317 13 H 2.175382 1.091101 2.144562 2.793492 4.212750 14 C 1.537899 2.565987 3.932816 5.107570 6.461375 15 C 2.583415 2.920159 4.441166 5.296460 6.770959 16 C 3.858929 4.310956 5.832618 6.643689 8.133151 17 C 4.345888 5.177625 6.650475 7.645363 9.088827 18 C 3.814797 4.986765 6.325252 7.520007 8.866160 19 C 2.522767 3.853168 5.076575 6.366360 7.641636 20 H 2.687485 4.193555 5.172699 6.583213 7.719570 21 H 4.665289 5.948639 7.214096 8.473156 9.772126 22 H 5.429288 6.230971 7.716182 8.668952 10.128273 23 H 4.727520 4.913553 6.427594 7.042226 8.555412 24 H 2.815160 2.544400 4.026228 4.618539 6.126733 25 C 1.533290 2.528314 3.042562 4.468523 5.455701 26 C 2.557264 3.573464 3.626248 5.097170 5.785465 27 C 3.837636 4.730386 4.640729 5.999466 6.508992 28 C 4.338909 5.071948 5.111119 6.333011 6.902609 29 C 3.821804 4.396413 4.713429 5.838902 6.628957 30 C 2.535283 3.121572 3.722311 4.911210 5.923777 31 H 2.726483 3.018550 3.899690 4.887704 6.058751 32 H 4.678300 5.101171 5.469846 6.436104 7.226652 33 H 5.422413 6.116287 6.071211 7.218826 7.666981 34 H 4.701612 5.608522 5.356043 6.692454 7.026571 35 H 2.753263 3.795618 3.716794 5.198763 5.796844 36 O 1.442730 2.426844 2.922522 4.304509 5.301894 37 H 1.962295 2.701623 3.369486 4.563949 5.635497 6 7 8 9 10 6 H 0.000000 7 H 1.783971 0.000000 8 H 1.784408 1.756819 0.000000 9 O 2.519164 3.096547 3.100844 0.000000 10 H 3.766101 2.596896 3.123295 3.095214 0.000000 11 H 3.775102 3.145290 2.607024 3.095575 1.738308 12 H 4.797301 4.741431 4.422838 2.678759 3.066379 13 H 4.851161 4.424048 4.772123 2.773590 2.500724 14 C 7.252234 6.711179 6.662001 5.224991 4.292205 15 C 7.401610 7.111607 7.115031 5.090925 4.918787 16 C 8.721239 8.492460 8.476532 6.339209 6.302528 17 C 9.767841 9.402730 9.332805 7.483248 7.047917 18 C 9.661145 9.109521 8.997649 7.578982 6.629231 19 C 8.494331 7.843671 7.735082 6.574841 5.336324 20 H 8.652218 7.848653 7.705093 6.973984 5.318169 21 H 10.606063 9.985818 9.843127 8.595685 7.467185 22 H 10.776848 10.457347 10.382452 8.442948 8.120564 23 H 9.032475 8.959754 8.975923 6.560555 6.941530 24 H 6.648748 6.514904 6.579528 4.237335 4.574835 25 C 6.419196 5.322428 5.663996 5.066617 2.734653 26 C 6.834316 5.527859 5.802322 5.919009 3.133701 27 C 7.545448 6.035294 6.585288 6.864680 3.894364 28 C 7.859188 6.333446 7.181496 7.070905 4.268677 29 C 7.501937 6.153907 7.071205 6.374929 3.980979 30 C 6.790187 5.660152 6.352000 5.347691 3.243261 31 H 6.809848 5.895895 6.606818 5.076620 3.610233 32 H 8.012922 6.703739 7.783049 6.853476 4.731366 33 H 8.598901 6.992503 7.958168 7.976186 5.156891 34 H 8.082767 6.505346 6.977932 7.649712 4.598789 35 H 6.869989 5.649351 5.613908 6.087703 3.415323 36 O 6.245331 5.572584 5.143666 4.883306 3.329303 37 H 6.491742 6.065739 5.437137 4.974251 3.998296 11 12 13 14 15 11 H 0.000000 12 H 2.540355 0.000000 13 H 3.059806 1.746031 0.000000 14 C 4.204701 2.755842 2.821556 0.000000 15 C 4.909451 2.814300 2.806182 1.394706 0.000000 16 C 6.266109 4.106797 4.141763 2.424553 1.394374 17 C 6.941371 5.056909 5.159641 2.809081 2.413833 18 C 6.464905 5.024279 5.168486 2.426168 2.776311 19 C 5.167708 4.041716 4.178114 1.400136 2.399488 20 H 5.100248 4.509462 4.665536 2.147476 3.380742 21 H 7.267005 6.013287 6.181735 3.403830 3.860051 22 H 8.010360 6.059969 6.167285 3.892594 3.397109 23 H 6.945889 4.601368 4.596960 3.400336 2.146154 24 H 4.650614 2.333209 2.195944 2.156810 1.081631 25 C 3.344557 3.467498 2.786597 2.512705 3.583265 26 C 3.597266 4.477065 4.017778 3.610977 4.842392 27 C 4.701589 5.717912 4.980364 4.762866 5.919459 28 C 5.441720 6.122464 5.019971 5.072786 6.015337 29 C 5.277621 5.427920 4.097937 4.355867 5.054324 30 C 4.326182 4.104192 2.855240 3.055276 3.737568 31 H 4.665248 3.870273 2.434865 2.884448 3.152570 32 H 6.151554 6.103405 4.601972 5.038846 5.517438 33 H 6.399238 7.178821 6.012677 6.119033 7.029214 34 H 5.249972 6.558543 5.955738 5.659304 6.884972 35 H 3.365852 4.535626 4.481046 3.860854 5.178170 36 O 2.555289 2.702661 3.373690 2.417264 3.583865 37 H 2.966760 2.579621 3.666788 2.459543 3.427588 16 17 18 19 20 16 C 0.000000 17 C 1.387815 0.000000 18 C 2.400947 1.393165 0.000000 19 C 2.771889 2.410352 1.387434 0.000000 20 H 3.854896 3.390434 2.143052 1.083017 0.000000 21 H 3.385385 2.151577 1.083769 2.142578 2.463481 22 H 2.148987 1.083513 2.153561 3.393127 4.285980 23 H 1.083697 2.147444 3.386635 3.855548 4.938558 24 H 2.135251 3.382662 3.857663 3.389772 4.287904 25 C 4.737679 5.063790 4.370145 3.085167 2.940387 26 C 5.933440 6.058355 5.126648 3.816481 3.268044 27 C 6.933148 6.994260 6.046505 4.854759 4.262034 28 C 6.954010 7.088897 6.308579 5.257776 4.869160 29 C 5.963749 6.257094 5.706947 4.749212 4.650649 30 C 4.766054 5.190062 4.720745 3.680811 3.759546 31 H 4.119120 4.739244 4.562888 3.713344 4.088261 32 H 6.305228 6.644500 6.252079 5.455931 5.478426 33 H 7.910234 7.997429 7.210684 6.232957 5.807838 34 H 7.880150 7.849803 6.800340 5.621280 4.883855 35 H 6.264404 6.318265 5.291576 3.952807 3.253340 36 O 4.711398 4.964719 4.197747 2.883535 2.662680 37 H 4.438748 4.693690 4.036691 2.896043 2.858415 21 22 23 24 25 21 H 0.000000 22 H 2.483037 0.000000 23 H 4.286056 2.479173 0.000000 24 H 4.941431 4.275215 2.445893 0.000000 25 C 5.065448 6.108603 5.623394 3.843971 0.000000 26 C 5.611041 7.074623 6.884483 5.175941 1.393959 27 C 6.421174 7.953473 7.859144 6.240338 2.420543 28 C 6.729912 7.995489 7.783055 6.264874 2.805898 29 C 6.278221 7.151989 6.691378 5.216455 2.423616 30 C 5.445564 6.159788 5.515644 3.883621 1.397561 31 H 5.404405 5.668392 4.725977 3.161781 2.153830 32 H 6.824455 7.456627 6.912508 5.608651 3.401102 33 H 7.554609 8.854634 8.715741 7.274142 3.889426 34 H 7.060660 8.789373 8.839565 7.239005 3.397444 35 H 5.705729 7.334065 7.252397 5.551013 2.142032 36 O 4.859316 6.010064 5.634722 3.916523 2.389613 37 H 4.712776 5.693331 5.315800 3.780795 3.215813 26 27 28 29 30 26 C 0.000000 27 C 1.393477 0.000000 28 C 2.415232 1.389011 0.000000 29 C 2.777705 2.400684 1.392270 0.000000 30 C 2.400371 2.771326 2.410800 1.388913 0.000000 31 H 3.386461 3.855060 3.387297 2.138587 1.083927 32 H 3.861390 3.385711 2.151256 1.083731 2.143399 33 H 3.398477 2.150793 1.083528 2.152492 3.393611 34 H 2.145675 1.083951 2.147618 3.385890 3.855243 35 H 1.080805 2.149607 3.393349 3.858507 3.380481 36 O 2.690692 4.082758 4.967509 4.809323 3.703043 37 H 3.636412 5.026193 5.879090 5.628359 4.433786 31 32 33 34 35 31 H 0.000000 32 H 2.454596 0.000000 33 H 4.281094 2.482503 0.000000 34 H 4.938971 4.285835 2.479894 0.000000 35 H 4.281190 4.942188 4.289920 2.469249 0.000000 36 O 4.103120 5.785080 6.017796 4.683604 2.288058 37 H 4.664795 6.557244 6.937611 5.616826 3.197266 36 37 36 O 0.000000 37 H 0.964192 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.173040 -0.226806 0.552733 2 6 0 0.948958 -1.092709 -0.062337 3 6 0 2.350318 -0.646591 0.337782 4 6 0 3.448578 -1.556675 -0.181805 5 6 0 4.868481 -1.165969 0.175778 6 1 0 5.568605 -1.886861 -0.242045 7 1 0 5.094296 -0.167417 -0.208954 8 1 0 4.987951 -1.122111 1.261986 9 8 0 3.212565 -2.542552 -0.846469 10 1 0 2.560258 0.367842 -0.019155 11 1 0 2.441440 -0.588733 1.427414 12 1 0 0.802647 -2.130558 0.248202 13 1 0 0.870754 -1.087831 -1.150621 14 6 0 -1.579079 -0.744805 0.206519 15 6 0 -1.816986 -1.765744 -0.713421 16 6 0 -3.115862 -2.197656 -0.979220 17 6 0 -4.195154 -1.617736 -0.327413 18 6 0 -3.969544 -0.597638 0.594222 19 6 0 -2.676959 -0.165791 0.854425 20 1 0 -2.508720 0.631389 1.567956 21 1 0 -4.804312 -0.134753 1.107500 22 1 0 -5.204080 -1.954604 -0.533780 23 1 0 -3.276945 -2.992968 -1.697502 24 1 0 -0.996255 -2.240899 -1.233567 25 6 0 -0.031435 1.231964 0.102268 26 6 0 0.273476 2.250432 1.003863 27 6 0 0.415470 3.565417 0.565196 28 6 0 0.256653 3.880503 -0.778251 29 6 0 -0.050760 2.869293 -1.684543 30 6 0 -0.195274 1.559202 -1.246528 31 1 0 -0.453211 0.787393 -1.962543 32 1 0 -0.185196 3.102001 -2.734423 33 1 0 0.366283 4.903557 -1.117918 34 1 0 0.651004 4.344338 1.281265 35 1 0 0.397442 2.011762 2.050672 36 8 0 -0.026498 -0.235804 1.987973 37 1 0 -0.347530 -1.086847 2.307864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4346976 0.2906188 0.2063849 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8917055800 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.78D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000006 0.000024 0.000098 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) = -809.336669404 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0042 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 -0.000050813 -0.000067999 0.000027154 2 6 0.000065935 -0.000001324 -0.000035417 3 6 -0.000068022 -0.000082345 0.000023277 4 6 0.000013174 0.000045933 -0.000037612 5 6 0.000013618 -0.000034129 -0.000019277 6 1 0.000009846 0.000006266 0.000006853 7 1 -0.000005840 -0.000007454 0.000013579 8 1 -0.000009547 0.000007539 0.000007585 9 8 -0.000010019 0.000004838 0.000011194 10 1 0.000026151 0.000028318 -0.000009721 11 1 0.000002934 0.000037652 0.000014139 12 1 0.000021258 0.000006726 0.000010756 13 1 -0.000013934 -0.000010009 0.000002020 14 6 -0.000039520 -0.000043609 0.000029342 15 6 -0.000004628 -0.000008651 -0.000000868 16 6 0.000001483 0.000026975 0.000007922 17 6 0.000011998 -0.000013746 -0.000015013 18 6 -0.000020278 0.000014770 -0.000010006 19 6 0.000019798 0.000015534 0.000009094 20 1 -0.000001397 0.000001171 0.000002329 21 1 -0.000003139 -0.000004531 -0.000002824 22 1 -0.000000870 -0.000000879 0.000002885 23 1 -0.000002492 0.000003947 -0.000001503 24 1 0.000005484 -0.000005528 -0.000004260 25 6 -0.000003091 0.000041776 -0.000034515 26 6 -0.000007803 -0.000007008 0.000022036 27 6 0.000008910 -0.000002291 0.000012504 28 6 -0.000002289 -0.000001798 -0.000006999 29 6 -0.000006076 -0.000005385 -0.000001728 30 6 0.000011872 -0.000014880 0.000026275 31 1 -0.000005603 0.000009785 -0.000005251 32 1 0.000000756 0.000003017 -0.000002683 33 1 0.000008383 0.000003805 -0.000001361 34 1 -0.000000648 -0.000001761 -0.000005973 35 1 -0.000002822 0.000013372 -0.000008888 36 8 0.000038575 0.000046765 0.000001845 37 1 -0.000001345 -0.000004862 -0.000026890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082345 RMS 0.000021908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061205 RMS 0.000011705 Search for a local minimum. Step number 26 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.50D-06 DEPred=-1.46D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.7393D-01 8.1977D-02 Trust test= 1.03D+00 RLast= 2.73D-02 DXMaxT set to 3.41D-01 ITU= 1 1 0 0 -1 1 -1 1 -1 1 1 1 0 0 0 -1 0 1 1 1 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00001 0.00167 0.00226 0.00279 0.00331 Eigenvalues --- 0.00463 0.00690 0.01546 0.01742 0.01956 Eigenvalues --- 0.02109 0.02146 0.02170 0.02176 0.02187 Eigenvalues --- 0.02197 0.02202 0.02205 0.02211 0.02213 Eigenvalues --- 0.02221 0.02235 0.02267 0.02301 0.02668 Eigenvalues --- 0.02849 0.03717 0.03772 0.04800 0.05262 Eigenvalues --- 0.05392 0.06873 0.07356 0.08083 0.08576 Eigenvalues --- 0.09835 0.10174 0.12380 0.13148 0.15458 Eigenvalues --- 0.15890 0.15951 0.15988 0.15998 0.16000 Eigenvalues --- 0.16001 0.16001 0.16006 0.16025 0.16057 Eigenvalues --- 0.16228 0.16258 0.16634 0.17443 0.18703 Eigenvalues --- 0.21248 0.21953 0.22002 0.22008 0.22051 Eigenvalues --- 0.23082 0.23525 0.23828 0.24273 0.25023 Eigenvalues --- 0.25785 0.26477 0.28032 0.29871 0.30555 Eigenvalues --- 0.30956 0.32031 0.33329 0.34125 0.34308 Eigenvalues --- 0.34379 0.34462 0.34758 0.35040 0.35095 Eigenvalues --- 0.35483 0.35517 0.35519 0.35545 0.35554 Eigenvalues --- 0.35567 0.35576 0.35582 0.36130 0.36573 Eigenvalues --- 0.39140 0.42255 0.42417 0.43122 0.43674 Eigenvalues --- 0.44570 0.46323 0.46769 0.46847 0.47029 Eigenvalues --- 0.47242 0.47505 0.47695 0.54919 0.99123 Eigenvalue 1 is 8.74D-06 Eigenvector: D45 D44 D42 D41 D43 1 -0.39047 -0.38765 -0.37752 -0.37470 -0.34613 D40 D38 D36 D39 D37 1 -0.33318 -0.18356 -0.18202 -0.17049 -0.16895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.18772764D-06. 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 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.52983 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.47017 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070828 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91960 -0.00001 0.00011 0.00000 0.00011 2.91971 R2 2.90621 0.00002 -0.00000 0.00000 -0.00000 2.90621 R3 2.89750 -0.00003 0.00002 0.00000 0.00002 2.89752 R4 2.72636 0.00006 0.00014 0.00000 0.00014 2.72650 R5 2.88016 -0.00002 0.00003 0.00000 0.00003 2.88019 R6 2.06575 -0.00000 -0.00006 0.00000 -0.00006 2.06569 R7 2.06188 0.00002 0.00003 0.00000 0.00003 2.06192 R8 2.86865 -0.00001 0.00002 0.00000 0.00002 2.86867 R9 2.07057 -0.00001 -0.00001 0.00000 -0.00001 2.07056 R10 2.06918 0.00002 -0.00001 0.00000 -0.00001 2.06917 R11 2.86382 0.00001 -0.00001 0.00000 -0.00001 2.86381 R12 2.29073 0.00002 0.00001 0.00000 0.00001 2.29074 R13 2.05662 0.00001 -0.00002 0.00000 -0.00002 2.05660 R14 2.06674 0.00000 0.00003 0.00000 0.00003 2.06677 R15 2.06668 -0.00000 -0.00001 0.00000 -0.00001 2.06666 R16 2.63561 -0.00001 -0.00002 0.00000 -0.00002 2.63559 R17 2.64587 0.00001 0.00010 0.00000 0.00010 2.64598 R18 2.63498 0.00001 0.00004 0.00000 0.00004 2.63502 R19 2.04399 -0.00000 -0.00002 0.00000 -0.00002 2.04397 R20 2.62259 0.00001 -0.00006 0.00000 -0.00006 2.62253 R21 2.04789 0.00000 0.00001 0.00000 0.00001 2.04790 R22 2.63270 -0.00001 0.00004 0.00000 0.00004 2.63274 R23 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R24 2.62187 0.00001 -0.00004 0.00000 -0.00004 2.62183 R25 2.04803 0.00000 -0.00000 0.00000 -0.00000 2.04802 R26 2.04661 -0.00000 -0.00001 0.00000 -0.00001 2.04659 R27 2.63420 -0.00001 0.00001 0.00000 0.00001 2.63421 R28 2.64101 0.00001 0.00000 0.00000 0.00000 2.64101 R29 2.63329 0.00000 0.00005 0.00000 0.00005 2.63334 R30 2.04243 0.00001 -0.00001 0.00000 -0.00001 2.04241 R31 2.62485 -0.00000 -0.00002 0.00000 -0.00002 2.62483 R32 2.04837 0.00000 -0.00000 0.00000 -0.00000 2.04837 R33 2.63101 0.00001 0.00002 0.00000 0.00002 2.63103 R34 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R35 2.62466 0.00001 -0.00002 0.00000 -0.00002 2.62465 R36 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04796 R37 2.04833 0.00000 -0.00000 0.00000 -0.00000 2.04832 R38 1.82206 -0.00001 -0.00003 0.00000 -0.00003 1.82203 A1 1.96661 0.00001 0.00010 0.00000 0.00010 1.96671 A2 1.92751 -0.00002 -0.00005 0.00000 -0.00005 1.92746 A3 1.89524 0.00001 -0.00009 0.00000 -0.00009 1.89515 A4 1.91638 0.00002 0.00001 0.00000 0.00001 1.91640 A5 1.89095 -0.00001 -0.00003 0.00000 -0.00003 1.89093 A6 1.86379 -0.00001 0.00004 0.00000 0.00004 1.86383 A7 1.98140 0.00004 -0.00011 0.00000 -0.00011 1.98129 A8 1.89844 0.00000 -0.00000 0.00000 -0.00000 1.89844 A9 1.92040 -0.00002 0.00011 0.00000 0.00011 1.92051 A10 1.90327 -0.00003 -0.00008 0.00000 -0.00008 1.90319 A11 1.90333 -0.00000 0.00004 0.00000 0.00004 1.90338 A12 1.85250 0.00001 0.00005 0.00000 0.00005 1.85256 A13 1.98217 0.00001 0.00001 0.00000 0.00001 1.98218 A14 1.94083 0.00001 -0.00010 0.00000 -0.00010 1.94074 A15 1.93182 0.00000 0.00003 0.00000 0.00003 1.93184 A16 1.88066 0.00000 -0.00006 0.00000 -0.00006 1.88060 A17 1.88818 -0.00002 0.00008 0.00000 0.00008 1.88826 A18 1.83310 -0.00000 0.00005 0.00000 0.00005 1.83316 A19 2.02922 0.00000 -0.00005 0.00000 -0.00005 2.02917 A20 2.13459 0.00000 -0.00002 0.00000 -0.00002 2.13457 A21 2.11937 -0.00000 0.00007 0.00000 0.00007 2.11944 A22 1.91918 0.00001 -0.00003 0.00000 -0.00003 1.91915 A23 1.92393 0.00000 -0.00011 0.00000 -0.00011 1.92382 A24 1.92521 -0.00001 0.00015 0.00000 0.00015 1.92536 A25 1.91442 -0.00001 -0.00003 0.00000 -0.00003 1.91439 A26 1.91516 -0.00001 0.00017 0.00000 0.00017 1.91533 A27 1.86525 0.00001 -0.00015 0.00000 -0.00015 1.86511 A28 2.15436 0.00004 -0.00007 0.00000 -0.00007 2.15429 A29 2.06398 -0.00004 0.00013 0.00000 0.00013 2.06410 A30 2.06484 0.00000 -0.00006 0.00000 -0.00006 2.06478 A31 2.10758 -0.00001 0.00004 0.00000 0.00004 2.10762 A32 2.10520 -0.00000 -0.00002 0.00000 -0.00002 2.10518 A33 2.07040 0.00001 -0.00003 0.00000 -0.00003 2.07037 A34 2.10072 0.00001 -0.00001 0.00000 -0.00001 2.10071 A35 2.08533 0.00000 0.00001 0.00000 0.00001 2.08535 A36 2.09713 -0.00001 0.00000 0.00000 0.00000 2.09713 A37 2.08372 0.00000 0.00001 0.00000 0.00001 2.08373 A38 2.09993 -0.00000 -0.00000 0.00000 -0.00000 2.09993 A39 2.09953 -0.00000 -0.00000 0.00000 -0.00000 2.09953 A40 2.09768 -0.00001 0.00000 0.00000 0.00000 2.09768 A41 2.09591 0.00000 -0.00003 0.00000 -0.00003 2.09588 A42 2.08958 0.00001 0.00003 0.00000 0.00003 2.08962 A43 2.11182 0.00001 0.00002 0.00000 0.00002 2.11184 A44 2.07998 -0.00001 -0.00001 0.00000 -0.00001 2.07996 A45 2.09138 -0.00000 -0.00000 0.00000 -0.00000 2.09138 A46 2.12387 -0.00001 -0.00004 0.00000 -0.00004 2.12382 A47 2.08918 0.00000 0.00004 0.00000 0.00004 2.08923 A48 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A49 2.10384 0.00000 0.00002 0.00000 0.00002 2.10386 A50 2.08310 -0.00000 -0.00002 0.00000 -0.00002 2.08308 A51 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A52 2.10237 0.00000 -0.00003 0.00000 -0.00003 2.10234 A53 2.08552 0.00000 0.00003 0.00000 0.00003 2.08555 A54 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09530 A55 2.08298 -0.00000 -0.00000 0.00000 -0.00000 2.08298 A56 2.10112 -0.00001 0.00002 0.00000 0.00002 2.10114 A57 2.09907 0.00001 -0.00001 0.00000 -0.00001 2.09906 A58 2.09760 -0.00000 0.00004 0.00000 0.00004 2.09764 A59 2.09676 0.00000 -0.00003 0.00000 -0.00003 2.09673 A60 2.08880 0.00000 -0.00001 0.00000 -0.00001 2.08879 A61 2.10950 -0.00000 -0.00003 0.00000 -0.00003 2.10947 A62 2.09289 -0.00001 0.00000 0.00000 0.00000 2.09289 A63 2.08068 0.00001 0.00003 0.00000 0.00003 2.08071 A64 1.87731 0.00001 -0.00012 0.00000 -0.00012 1.87719 D1 -3.08053 0.00001 -0.00005 0.00000 -0.00005 -3.08058 D2 -0.95825 0.00000 -0.00024 0.00000 -0.00024 -0.95849 D3 1.06418 0.00000 -0.00011 0.00000 -0.00011 1.06407 D4 1.05247 -0.00001 -0.00011 0.00000 -0.00011 1.05236 D5 -3.10844 -0.00002 -0.00029 0.00000 -0.00029 -3.10873 D6 -1.08601 -0.00002 -0.00017 0.00000 -0.00017 -1.08617 D7 -0.98567 0.00001 -0.00008 0.00000 -0.00008 -0.98575 D8 1.13660 0.00000 -0.00026 0.00000 -0.00026 1.13634 D9 -3.12415 0.00000 -0.00014 0.00000 -0.00014 -3.12429 D10 -0.14934 0.00001 0.00022 0.00000 0.00022 -0.14912 D11 2.98597 -0.00001 0.00005 0.00000 0.00005 2.98602 D12 2.00703 0.00001 0.00024 0.00000 0.00024 2.00727 D13 -1.14084 -0.00001 0.00007 0.00000 0.00007 -1.14077 D14 -2.24667 -0.00000 0.00028 0.00000 0.00028 -2.24639 D15 0.88865 -0.00002 0.00011 0.00000 0.00011 0.88876 D16 -1.99020 0.00001 -0.00014 0.00000 -0.00014 -1.99034 D17 1.13869 0.00000 -0.00003 0.00000 -0.00003 1.13866 D18 2.11388 -0.00000 -0.00024 0.00000 -0.00024 2.11364 D19 -1.04041 -0.00001 -0.00014 0.00000 -0.00014 -1.04055 D20 0.06734 0.00001 -0.00024 0.00000 -0.00024 0.06710 D21 -3.08695 -0.00000 -0.00014 0.00000 -0.00014 -3.08708 D22 -1.32829 -0.00003 -0.00239 0.00000 -0.00239 -1.33069 D23 0.81302 -0.00002 -0.00234 0.00000 -0.00234 0.81068 D24 2.87628 -0.00000 -0.00231 0.00000 -0.00231 2.87397 D25 3.06720 -0.00001 -0.00052 0.00000 -0.00052 3.06668 D26 -1.09122 0.00001 -0.00067 0.00000 -0.00067 -1.09189 D27 0.93937 0.00001 -0.00064 0.00000 -0.00064 0.93872 D28 0.94762 -0.00002 -0.00038 0.00000 -0.00038 0.94724 D29 3.07238 0.00000 -0.00052 0.00000 -0.00052 3.07186 D30 -1.18021 0.00001 -0.00050 0.00000 -0.00050 -1.18071 D31 -1.06811 -0.00001 -0.00042 0.00000 -0.00042 -1.06853 D32 1.05665 0.00001 -0.00057 0.00000 -0.00057 1.05609 D33 3.08724 0.00001 -0.00054 0.00000 -0.00054 3.08670 D34 3.13714 -0.00001 -0.00004 0.00000 -0.00004 3.13709 D35 -0.00413 -0.00000 0.00020 0.00000 0.00020 -0.00393 D36 0.97920 -0.00003 0.00012 0.00000 0.00012 0.97932 D37 -2.16206 -0.00002 0.00036 0.00000 0.00036 -2.16170 D38 -0.99415 -0.00001 0.00005 0.00000 0.00005 -0.99410 D39 2.14777 -0.00001 0.00029 0.00000 0.00029 2.14807 D40 3.13684 -0.00000 -0.00179 0.00000 -0.00179 3.13505 D41 -1.03352 -0.00000 -0.00193 0.00000 -0.00193 -1.03545 D42 1.02226 0.00001 -0.00208 0.00000 -0.00208 1.02018 D43 -0.00508 -0.00001 -0.00203 0.00000 -0.00203 -0.00711 D44 2.10775 -0.00001 -0.00217 0.00000 -0.00217 2.10558 D45 -2.11966 0.00000 -0.00232 0.00000 -0.00232 -2.12198 D46 3.13486 -0.00002 -0.00033 0.00000 -0.00033 3.13453 D47 -0.00366 -0.00001 -0.00006 0.00000 -0.00006 -0.00371 D48 -0.00046 -0.00000 -0.00016 0.00000 -0.00016 -0.00062 D49 -3.13897 0.00000 0.00012 0.00000 0.00012 -3.13886 D50 -3.13138 0.00001 0.00028 0.00000 0.00028 -3.13110 D51 0.01104 0.00001 0.00031 0.00000 0.00031 0.01135 D52 0.00427 -0.00000 0.00011 0.00000 0.00011 0.00438 D53 -3.13650 -0.00000 0.00015 0.00000 0.00015 -3.13635 D54 -0.00257 0.00001 0.00013 0.00000 0.00013 -0.00244 D55 -3.14093 0.00001 -0.00004 0.00000 -0.00004 -3.14097 D56 3.13600 0.00000 -0.00014 0.00000 -0.00014 3.13586 D57 -0.00236 -0.00000 -0.00030 0.00000 -0.00030 -0.00266 D58 0.00182 -0.00001 -0.00005 0.00000 -0.00005 0.00177 D59 -3.14052 -0.00000 -0.00014 0.00000 -0.00014 -3.14066 D60 3.14016 -0.00000 0.00012 0.00000 0.00012 3.14028 D61 -0.00218 -0.00000 0.00002 0.00000 0.00002 -0.00216 D62 0.00195 0.00000 0.00000 0.00000 0.00000 0.00196 D63 3.13835 0.00000 0.00015 0.00000 0.00015 3.13850 D64 -3.13889 -0.00000 0.00010 0.00000 0.00010 -3.13879 D65 -0.00249 -0.00000 0.00024 0.00000 0.00024 -0.00225 D66 -0.00506 0.00000 -0.00004 0.00000 -0.00004 -0.00510 D67 3.13570 0.00000 -0.00007 0.00000 -0.00007 3.13562 D68 -3.14148 0.00000 -0.00018 0.00000 -0.00018 3.14153 D69 -0.00072 0.00000 -0.00022 0.00000 -0.00022 -0.00094 D70 3.12544 -0.00001 0.00007 0.00000 0.00007 3.12551 D71 -0.01837 -0.00001 0.00012 0.00000 0.00012 -0.01825 D72 -0.00359 0.00000 -0.00004 0.00000 -0.00004 -0.00362 D73 3.13579 -0.00000 0.00001 0.00000 0.00001 3.13580 D74 -3.12306 0.00001 -0.00020 0.00000 -0.00020 -3.12326 D75 0.03478 0.00001 -0.00007 0.00000 -0.00007 0.03471 D76 0.00622 -0.00000 -0.00009 0.00000 -0.00009 0.00613 D77 -3.11912 0.00000 0.00004 0.00000 0.00004 -3.11909 D78 -0.00132 0.00000 0.00012 0.00000 0.00012 -0.00121 D79 3.13970 -0.00000 0.00002 0.00000 0.00002 3.13972 D80 -3.14068 0.00000 0.00007 0.00000 0.00007 -3.14061 D81 0.00035 -0.00000 -0.00003 0.00000 -0.00003 0.00032 D82 0.00367 -0.00000 -0.00007 0.00000 -0.00007 0.00360 D83 3.14045 -0.00000 -0.00007 0.00000 -0.00007 3.14038 D84 -3.13736 0.00000 0.00003 0.00000 0.00003 -3.13732 D85 -0.00057 0.00000 0.00003 0.00000 0.00003 -0.00054 D86 -0.00105 -0.00000 -0.00006 0.00000 -0.00006 -0.00111 D87 3.13315 -0.00000 0.00001 0.00000 0.00001 3.13317 D88 -3.13784 -0.00000 -0.00006 0.00000 -0.00006 -3.13790 D89 -0.00364 -0.00000 0.00002 0.00000 0.00002 -0.00362 D90 -0.00395 0.00000 0.00014 0.00000 0.00014 -0.00380 D91 3.12151 -0.00000 0.00001 0.00000 0.00001 3.12152 D92 -3.13819 0.00000 0.00007 0.00000 0.00007 -3.13812 D93 -0.01273 -0.00000 -0.00006 0.00000 -0.00006 -0.01279 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004524 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-4.887788D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018884 0.014898 0.003723 2 6 0 0.005227 0.042014 1.548467 3 6 0 1.397108 0.029231 2.169336 4 6 0 1.388388 0.159868 3.681713 5 6 0 2.741713 0.148028 4.363623 6 1 0 2.616526 0.253894 5.439510 7 1 0 3.267643 -0.785409 4.143983 8 1 0 3.365995 0.961126 3.982607 9 8 0 0.361425 0.267465 4.316704 10 1 0 1.935170 -0.891195 1.916646 11 1 0 2.010724 0.838410 1.759903 12 1 0 -0.524953 0.938657 1.879884 13 1 0 -0.563829 -0.806179 1.932243 14 6 0 -1.390443 0.114752 -0.603694 15 6 0 -2.559975 0.045397 0.152980 16 6 0 -3.810222 0.150898 -0.455365 17 6 0 -3.909570 0.330085 -1.827940 18 6 0 -2.748061 0.401599 -2.593940 19 6 0 -1.504832 0.292038 -1.987898 20 1 0 -0.605846 0.342895 -2.589687 21 1 0 -2.812580 0.538464 -3.667091 22 1 0 -4.881429 0.412839 -2.299792 23 1 0 -4.705588 0.094765 0.152562 24 1 0 -2.515167 -0.088403 1.225360 25 6 0 0.714312 -1.254087 -0.503303 26 6 0 1.919182 -1.199271 -1.202172 27 6 0 2.540315 -2.368993 -1.635529 28 6 0 1.968099 -3.607741 -1.375926 29 6 0 0.763305 -3.670658 -0.680977 30 6 0 0.142967 -2.504471 -0.251741 31 1 0 -0.803989 -2.570679 0.271506 32 1 0 0.301592 -4.629937 -0.478301 33 1 0 2.451454 -4.516504 -1.714382 34 1 0 3.476028 -2.306485 -2.179108 35 1 0 2.368961 -0.238316 -1.408061 36 8 0 0.797348 1.133942 -0.468945 37 1 0 0.255966 1.925997 -0.373080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545042 0.000000 3 C 2.567019 1.524131 0.000000 4 C 3.927361 2.545145 1.518033 0.000000 5 C 5.142008 3.927429 2.576232 1.515463 0.000000 6 H 6.029316 4.690842 3.497355 2.146396 1.088307 7 H 5.323221 4.250258 2.839326 2.153797 1.093686 8 H 5.284885 4.250243 2.834236 2.154873 1.093631 9 O 4.333927 2.800150 2.395951 1.212206 2.383744 10 H 2.855246 2.175112 1.095694 2.125833 2.778164 11 H 2.780246 2.168172 1.094957 2.130980 2.791116 12 H 2.160804 1.093114 2.145963 2.741163 4.179134 13 H 2.175525 1.091119 2.144621 2.793751 4.212924 14 C 1.537898 2.566122 3.932868 5.107705 6.461429 15 C 2.583355 2.920215 4.441222 5.296662 6.771111 16 C 3.858926 4.311015 5.832679 6.643872 8.133296 17 C 4.345927 5.177716 6.650531 7.645496 9.088903 18 C 3.814888 4.986926 6.325336 7.520137 8.866205 19 C 2.522909 3.853396 5.076703 6.366528 7.641708 20 H 2.687684 4.193836 5.172864 6.583383 7.719628 21 H 4.665425 5.948827 7.214200 8.473275 9.772153 22 H 5.429328 6.231053 7.716235 8.669083 10.128352 23 H 4.727491 4.913565 6.427642 7.042421 8.555593 24 H 2.815046 2.544366 4.026267 4.618772 6.126939 25 C 1.533303 2.528327 3.042387 4.468558 5.455571 26 C 2.557249 3.573517 3.626134 5.097188 5.785313 27 C 3.837668 4.730481 4.640625 5.999594 6.508900 28 C 4.338938 5.072045 5.111015 6.333297 6.902659 29 C 3.821819 4.396479 4.713297 5.839240 6.629061 30 C 2.535326 3.121587 3.722114 4.911399 5.923751 31 H 2.726543 3.018547 3.899502 4.887936 6.058778 32 H 4.678329 5.101249 5.469733 6.436542 7.226851 33 H 5.422443 6.116395 6.071130 7.219170 7.667090 34 H 4.701639 5.608628 5.355972 6.692559 7.026463 35 H 2.753201 3.795639 3.716699 5.198641 5.796597 36 O 1.442803 2.426873 2.922435 4.304197 5.301537 37 H 1.962267 2.702704 3.371025 4.565407 5.637062 6 7 8 9 10 6 H 0.000000 7 H 1.783954 0.000000 8 H 1.784502 1.756730 0.000000 9 O 2.519198 3.095881 3.101648 0.000000 10 H 3.766437 2.597635 3.121946 3.095067 0.000000 11 H 3.774674 3.146501 2.606191 3.095706 1.738336 12 H 4.796742 4.741554 4.422830 2.678480 3.066254 13 H 4.851736 4.424071 4.771884 2.773890 2.500493 14 C 7.252274 6.711818 6.661397 5.225196 4.292289 15 C 7.401826 7.111925 7.114894 5.091217 4.918744 16 C 8.721425 8.492752 8.476446 6.339469 6.302533 17 C 9.767885 9.403222 9.332444 7.483446 7.048009 18 C 9.661104 9.110285 8.996983 7.579175 6.629430 19 C 8.494318 7.844576 7.734310 6.575068 5.336583 20 H 8.652145 7.849797 7.704076 6.974206 5.318532 21 H 10.605959 9.986723 9.842323 8.595856 7.467475 22 H 10.776892 10.457792 10.382155 8.443144 8.120645 23 H 9.032747 8.959831 8.976095 6.560833 6.941454 24 H 6.649098 6.514989 6.579665 4.237669 4.574697 25 C 6.419460 5.323198 5.662330 5.066766 2.734655 26 C 6.834465 5.529105 5.800217 5.919114 3.134037 27 C 7.545961 6.036514 6.582924 6.864950 3.894616 28 C 7.860207 6.334333 7.179313 7.071397 4.268692 29 C 7.503126 6.154398 7.069401 6.375511 3.980744 30 C 6.790981 5.660492 6.350431 5.348088 3.242924 31 H 6.810757 5.895885 6.605655 5.077094 3.609729 32 H 8.014438 6.703982 7.781405 6.854211 4.731019 33 H 8.600124 6.993403 7.955910 7.976753 5.156916 34 H 8.083169 6.506810 6.975394 7.649937 4.599183 35 H 6.869701 5.650852 5.611776 6.087606 3.415860 36 O 6.244496 5.573632 5.142385 4.882954 3.329694 37 H 6.492641 6.068425 5.438314 4.975533 3.999893 11 12 13 14 15 11 H 0.000000 12 H 2.540493 0.000000 13 H 3.059853 1.746055 0.000000 14 C 4.204547 2.756094 2.821769 0.000000 15 C 4.909415 2.814502 2.806342 1.394693 0.000000 16 C 6.266059 4.106938 4.141948 2.424590 1.394393 17 C 6.941246 5.057070 5.159850 2.809118 2.413814 18 C 6.464734 5.024514 5.168745 2.426208 2.776297 19 C 5.167559 4.042031 4.178405 1.400191 2.399483 20 H 5.100090 4.509828 4.665832 2.147513 3.380732 21 H 7.266808 6.013512 6.182029 3.403881 3.860035 22 H 8.010244 6.060120 6.167479 3.892632 3.397095 23 H 6.945892 4.601468 4.597079 3.400369 2.146182 24 H 4.650636 2.333282 2.196043 2.156783 1.081623 25 C 3.343850 3.467490 2.786781 2.512726 3.583339 26 C 3.596444 4.477009 4.018012 3.610880 4.842364 27 C 4.700729 5.717915 4.980672 4.762828 5.919544 28 C 5.440909 6.122528 5.020298 5.072780 6.015515 29 C 5.276897 5.428021 4.098224 4.355908 5.054576 30 C 4.325516 4.104276 2.855441 3.055413 3.737850 31 H 4.664743 3.870424 2.434991 2.884691 3.152997 32 H 6.150895 6.103561 4.602260 5.038927 5.517774 33 H 6.398438 7.178895 6.013012 6.119014 7.029395 34 H 5.249122 6.558522 5.956053 5.659228 6.885006 35 H 3.365066 4.535482 4.481223 3.860672 5.178007 36 O 2.554875 2.702520 3.373807 2.417300 3.583760 37 H 2.968441 2.580800 3.667611 2.458548 3.426795 16 17 18 19 20 16 C 0.000000 17 C 1.387783 0.000000 18 C 2.400946 1.393188 0.000000 19 C 2.771895 2.410353 1.387411 0.000000 20 H 3.854896 3.390430 2.143023 1.083011 0.000000 21 H 3.385363 2.151578 1.083766 2.142574 2.463478 22 H 2.148956 1.083514 2.153580 3.393122 4.285970 23 H 1.083700 2.147419 3.386640 3.855558 4.938561 24 H 2.135244 3.382622 3.857640 3.389769 4.287903 25 C 4.737899 5.064044 4.370364 3.085307 2.940437 26 C 5.933528 6.058455 5.126691 3.816444 3.267911 27 C 6.933394 6.994502 6.046623 4.854736 4.261817 28 C 6.954408 7.089272 6.308766 5.257760 4.868874 29 C 5.964255 6.257574 5.707223 4.749258 4.650415 30 C 4.766566 5.190584 4.721141 3.681025 3.759549 31 H 4.119801 4.739910 4.563402 3.713656 4.088350 32 H 6.305864 6.645091 6.252413 5.455996 5.478180 33 H 7.910648 7.997809 7.210847 6.232904 5.807495 34 H 7.880321 7.849960 6.800374 5.621196 4.883593 35 H 6.264298 6.318175 5.291476 3.952690 3.253233 36 O 4.711291 4.964688 4.197839 2.883756 2.663130 37 H 4.437526 4.692041 4.034871 2.894455 2.856971 21 22 23 24 25 21 H 0.000000 22 H 2.483027 0.000000 23 H 4.286035 2.479139 0.000000 24 H 4.941406 4.275176 2.445893 0.000000 25 C 5.065744 6.108873 5.623600 3.844038 0.000000 26 C 5.611161 7.074743 6.884578 5.175944 1.393964 27 C 6.421373 7.953748 7.859420 6.240486 2.420586 28 C 6.730182 7.995913 7.783504 6.265150 2.805911 29 C 6.278578 7.152520 6.691935 5.216805 2.423589 30 C 5.446038 6.160338 5.516156 3.883927 1.397562 31 H 5.404975 5.669081 4.726650 3.162225 2.153829 32 H 6.824868 7.457287 6.913223 5.609111 3.401077 33 H 7.554854 8.855072 8.716223 7.274441 3.889439 34 H 7.060766 8.789560 8.839770 7.239109 3.397490 35 H 5.705697 7.333986 7.252292 5.550864 2.142018 36 O 4.859456 6.010033 5.634578 3.916319 2.389720 37 H 4.710811 5.691634 5.314766 3.780477 3.215583 26 27 28 29 30 26 C 0.000000 27 C 1.393504 0.000000 28 C 2.415224 1.388999 0.000000 29 C 2.777670 2.400680 1.392279 0.000000 30 C 2.400376 2.771371 2.410830 1.388904 0.000000 31 H 3.386465 3.855103 3.387329 2.138595 1.083926 32 H 3.861354 3.385694 2.151247 1.083731 2.143385 33 H 3.398486 2.150795 1.083529 2.152493 3.393628 34 H 2.145715 1.083949 2.147607 3.385887 3.855287 35 H 1.080799 2.149625 3.393338 3.858465 3.380471 36 O 2.690729 4.082819 4.967578 4.809397 3.703167 37 H 3.636067 5.025830 5.878721 5.628032 4.433570 31 32 33 34 35 31 H 0.000000 32 H 2.454600 0.000000 33 H 4.281109 2.482473 0.000000 34 H 4.939013 4.285816 2.479900 0.000000 35 H 4.281177 4.942146 4.289933 2.469298 0.000000 36 O 4.103263 5.785168 6.017867 4.683644 2.288013 37 H 4.664665 6.556938 6.937224 5.616443 3.196903 36 37 36 O 0.000000 37 H 0.964176 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.173036 -0.226826 0.552455 2 6 0 0.948939 -1.092769 -0.062744 3 6 0 2.350285 -0.646578 0.337402 4 6 0 3.448568 -1.556975 -0.181613 5 6 0 4.868418 -1.166125 0.176008 6 1 0 5.568448 -1.888235 -0.239837 7 1 0 5.094845 -0.168538 -0.210903 8 1 0 4.987312 -1.119649 1.262164 9 8 0 3.212578 -2.543013 -0.846052 10 1 0 2.560316 0.367627 -0.020118 11 1 0 2.441231 -0.588119 1.427009 12 1 0 0.802726 -2.130562 0.247909 13 1 0 0.870724 -1.087965 -1.151045 14 6 0 -1.579176 -0.744608 0.206332 15 6 0 -1.817190 -1.765616 -0.713485 16 6 0 -3.116083 -2.197700 -0.979028 17 6 0 -4.195301 -1.617766 -0.327179 18 6 0 -3.969642 -0.597507 0.594299 19 6 0 -2.677076 -0.165540 0.854275 20 1 0 -2.508815 0.631795 1.567618 21 1 0 -4.804387 -0.134721 1.107699 22 1 0 -5.204239 -1.954670 -0.533437 23 1 0 -3.277218 -2.993054 -1.697258 24 1 0 -0.996506 -2.240895 -1.233576 25 6 0 -0.031265 1.231980 0.102118 26 6 0 0.273598 2.250321 1.003881 27 6 0 0.415682 3.565395 0.565423 28 6 0 0.256860 3.880673 -0.777966 29 6 0 -0.050563 2.869584 -1.684405 30 6 0 -0.195014 1.559412 -1.246642 31 1 0 -0.452945 0.787714 -1.962778 32 1 0 -0.184986 3.102470 -2.734247 33 1 0 0.366481 4.903773 -1.117503 34 1 0 0.651191 4.344213 1.281609 35 1 0 0.397502 2.011479 2.050651 36 8 0 -0.026359 -0.236050 1.987754 37 1 0 -0.349459 -1.086293 2.307642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4346824 0.2906170 0.2063727 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8787203302 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.29D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.78D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000006 0.000025 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) = -809.336669460 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0042 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 -0.000031869 -0.000073369 0.000025040 2 6 0.000075116 0.000004447 -0.000057434 3 6 -0.000080570 -0.000096000 0.000026373 4 6 0.000007470 0.000030917 -0.000057230 5 6 0.000016585 -0.000028177 -0.000026845 6 1 0.000017344 0.000004953 0.000013827 7 1 -0.000017036 -0.000012284 0.000018872 8 1 -0.000015878 0.000014574 0.000015534 9 8 0.000004227 0.000011955 0.000015738 10 1 0.000037813 0.000028595 -0.000009420 11 1 -0.000002840 0.000040489 0.000014557 12 1 0.000005813 0.000018379 0.000011500 13 1 -0.000006939 -0.000004245 -0.000007602 14 6 -0.000051789 -0.000038243 0.000014889 15 6 -0.000017960 0.000015906 0.000006557 16 6 0.000013364 0.000003185 0.000023622 17 6 0.000017447 -0.000014961 -0.000040202 18 6 -0.000043850 0.000022487 -0.000003013 19 6 0.000046715 0.000007347 0.000046062 20 1 0.000004050 0.000005531 -0.000001348 21 1 0.000000002 -0.000012771 -0.000005261 22 1 0.000000327 0.000005007 0.000002159 23 1 0.000001367 0.000008441 -0.000000735 24 1 0.000007347 -0.000012298 0.000000613 25 6 0.000003542 0.000050769 -0.000049547 26 6 0.000001171 -0.000025212 0.000024275 27 6 -0.000007099 0.000016354 0.000014731 28 6 -0.000010779 -0.000005066 -0.000002338 29 6 0.000000499 -0.000019062 0.000005495 30 6 0.000009933 -0.000006854 0.000015864 31 1 -0.000005624 0.000007902 -0.000003139 32 1 -0.000000134 0.000002551 -0.000003046 33 1 0.000008294 0.000004725 -0.000001358 34 1 0.000000971 0.000001094 -0.000004728 35 1 -0.000001380 0.000016583 -0.000011270 36 8 0.000010183 0.000013650 0.000007725 37 1 0.000004169 0.000012701 -0.000018916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096000 RMS 0.000025150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069708 RMS 0.000013739 Search for a local minimum. Step number 27 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -5.58D-08 DEPred=-4.89D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.84D-03 DXMaxT set to 3.41D-01 ITU= 0 1 1 0 0 -1 1 -1 1 -1 1 1 1 0 0 0 -1 0 1 1 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00001 0.00137 0.00222 0.00268 0.00358 Eigenvalues --- 0.00456 0.00691 0.01477 0.01755 0.02012 Eigenvalues --- 0.02132 0.02150 0.02170 0.02178 0.02187 Eigenvalues --- 0.02197 0.02204 0.02207 0.02210 0.02214 Eigenvalues --- 0.02221 0.02233 0.02298 0.02315 0.02685 Eigenvalues --- 0.02820 0.03728 0.03813 0.04817 0.05262 Eigenvalues --- 0.05538 0.06859 0.07326 0.08189 0.08591 Eigenvalues --- 0.09787 0.10150 0.12499 0.13151 0.15428 Eigenvalues --- 0.15924 0.15957 0.15985 0.15999 0.16000 Eigenvalues --- 0.16001 0.16001 0.16008 0.16029 0.16058 Eigenvalues --- 0.16208 0.16262 0.16734 0.17483 0.18609 Eigenvalues --- 0.21684 0.21992 0.22007 0.22013 0.22045 Eigenvalues --- 0.23429 0.23835 0.23932 0.24650 0.25052 Eigenvalues --- 0.25583 0.26751 0.28450 0.29910 0.30513 Eigenvalues --- 0.30917 0.32163 0.33460 0.34158 0.34314 Eigenvalues --- 0.34428 0.34481 0.34787 0.35022 0.35088 Eigenvalues --- 0.35486 0.35516 0.35518 0.35545 0.35554 Eigenvalues --- 0.35568 0.35577 0.35582 0.36173 0.36613 Eigenvalues --- 0.40019 0.42305 0.42471 0.43183 0.43686 Eigenvalues --- 0.44370 0.46359 0.46785 0.46850 0.47043 Eigenvalues --- 0.47273 0.47535 0.47798 0.54923 0.99108 Eigenvalue 1 is 7.65D-06 Eigenvector: D45 D44 D42 D41 D43 1 -0.39017 -0.38743 -0.37731 -0.37457 -0.34589 D40 D38 D36 D39 D37 1 -0.33303 -0.18370 -0.18222 -0.17073 -0.16924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.25513320D-06. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.73651 -1.73651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02555344 RMS(Int)= 0.00099811 Iteration 2 RMS(Cart)= 0.00106842 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91971 -0.00004 0.00019 0.00006 0.00024 2.91995 R2 2.90621 0.00000 -0.00000 -0.00002 -0.00003 2.90618 R3 2.89752 -0.00003 0.00004 0.00007 0.00011 2.89763 R4 2.72650 0.00003 0.00024 -0.00099 -0.00075 2.72576 R5 2.88019 -0.00003 0.00005 0.00012 0.00016 2.88035 R6 2.06569 0.00002 -0.00011 -0.00010 -0.00021 2.06548 R7 2.06192 0.00000 0.00006 0.00002 0.00007 2.06199 R8 2.86867 -0.00002 0.00003 0.00000 0.00003 2.86870 R9 2.07056 -0.00000 -0.00001 -0.00035 -0.00036 2.07020 R10 2.06917 0.00002 -0.00002 0.00027 0.00025 2.06942 R11 2.86381 0.00001 -0.00001 0.00007 0.00005 2.86386 R12 2.29074 0.00001 0.00001 -0.00001 0.00001 2.29074 R13 2.05660 0.00001 -0.00003 0.00001 -0.00002 2.05658 R14 2.06677 -0.00000 0.00005 0.00054 0.00059 2.06735 R15 2.06666 -0.00000 -0.00002 -0.00057 -0.00059 2.06607 R16 2.63559 -0.00000 -0.00004 0.00034 0.00030 2.63589 R17 2.64598 -0.00003 0.00018 -0.00062 -0.00043 2.64554 R18 2.63502 -0.00000 0.00006 -0.00033 -0.00026 2.63476 R19 2.04397 0.00000 -0.00003 0.00002 -0.00001 2.04396 R20 2.62253 0.00003 -0.00011 0.00037 0.00027 2.62280 R21 2.04790 -0.00000 0.00001 -0.00002 -0.00001 2.04789 R22 2.63274 -0.00002 0.00008 -0.00031 -0.00023 2.63251 R23 2.04754 -0.00000 0.00000 -0.00001 -0.00001 2.04754 R24 2.62183 0.00002 -0.00008 0.00029 0.00022 2.62204 R25 2.04802 0.00000 -0.00001 0.00001 0.00000 2.04803 R26 2.04659 0.00001 -0.00002 0.00008 0.00006 2.04666 R27 2.63421 -0.00002 0.00002 0.00005 0.00007 2.63428 R28 2.64101 0.00001 0.00000 -0.00012 -0.00012 2.64089 R29 2.63334 -0.00001 0.00009 -0.00021 -0.00012 2.63322 R30 2.04241 0.00002 -0.00002 0.00002 0.00000 2.04242 R31 2.62483 0.00001 -0.00004 0.00013 0.00010 2.62492 R32 2.04837 0.00000 -0.00001 0.00000 -0.00000 2.04836 R33 2.63103 0.00000 0.00003 -0.00013 -0.00010 2.63093 R34 2.04757 0.00000 0.00000 -0.00001 -0.00000 2.04757 R35 2.62465 0.00001 -0.00003 0.00013 0.00010 2.62475 R36 2.04796 -0.00000 0.00000 0.00002 0.00002 2.04797 R37 2.04832 0.00000 -0.00000 0.00002 0.00001 2.04833 R38 1.82203 0.00001 -0.00005 0.00007 0.00002 1.82205 A1 1.96671 -0.00000 0.00018 -0.00016 0.00002 1.96673 A2 1.92746 -0.00001 -0.00009 0.00007 -0.00002 1.92744 A3 1.89515 0.00001 -0.00015 0.00011 -0.00004 1.89511 A4 1.91640 0.00002 0.00002 -0.00024 -0.00022 1.91618 A5 1.89093 -0.00001 -0.00005 0.00005 0.00001 1.89094 A6 1.86383 -0.00001 0.00008 0.00019 0.00027 1.86410 A7 1.98129 0.00006 -0.00019 -0.00027 -0.00046 1.98083 A8 1.89844 -0.00000 -0.00001 0.00033 0.00032 1.89876 A9 1.92051 -0.00003 0.00019 -0.00042 -0.00023 1.92028 A10 1.90319 -0.00003 -0.00014 -0.00023 -0.00037 1.90282 A11 1.90338 -0.00001 0.00008 0.00039 0.00046 1.90384 A12 1.85256 0.00001 0.00009 0.00023 0.00032 1.85288 A13 1.98218 0.00001 0.00001 0.00006 0.00006 1.98224 A14 1.94074 0.00002 -0.00017 0.00150 0.00133 1.94207 A15 1.93184 -0.00000 0.00005 -0.00180 -0.00176 1.93009 A16 1.88060 0.00000 -0.00011 0.00323 0.00313 1.88373 A17 1.88826 -0.00002 0.00013 -0.00296 -0.00283 1.88543 A18 1.83316 -0.00000 0.00009 -0.00004 0.00006 1.83321 A19 2.02917 0.00001 -0.00008 0.00007 -0.00001 2.02916 A20 2.13457 0.00001 -0.00003 0.00012 0.00008 2.13466 A21 2.11944 -0.00002 0.00012 -0.00019 -0.00008 2.11936 A22 1.91915 0.00002 -0.00006 -0.00004 -0.00012 1.91903 A23 1.92382 -0.00001 -0.00020 -0.00558 -0.00578 1.91804 A24 1.92536 -0.00001 0.00026 0.00558 0.00584 1.93121 A25 1.91439 -0.00001 -0.00006 -0.00331 -0.00338 1.91100 A26 1.91533 -0.00002 0.00030 0.00326 0.00354 1.91887 A27 1.86511 0.00003 -0.00025 0.00008 -0.00016 1.86494 A28 2.15429 0.00005 -0.00012 -0.00003 -0.00015 2.15414 A29 2.06410 -0.00007 0.00022 -0.00008 0.00014 2.06425 A30 2.06478 0.00002 -0.00010 0.00010 0.00000 2.06478 A31 2.10762 -0.00002 0.00008 -0.00006 0.00002 2.10764 A32 2.10518 0.00000 -0.00003 -0.00007 -0.00010 2.10508 A33 2.07037 0.00002 -0.00005 0.00013 0.00008 2.07045 A34 2.10071 0.00001 -0.00002 0.00000 -0.00002 2.10069 A35 2.08535 -0.00000 0.00002 0.00005 0.00007 2.08541 A36 2.09713 -0.00000 0.00000 -0.00005 -0.00005 2.09708 A37 2.08373 0.00000 0.00001 -0.00009 -0.00007 2.08366 A38 2.09993 -0.00000 -0.00001 -0.00001 -0.00002 2.09991 A39 2.09953 -0.00000 -0.00001 0.00010 0.00009 2.09962 A40 2.09768 -0.00001 0.00000 0.00007 0.00007 2.09776 A41 2.09588 0.00001 -0.00005 0.00023 0.00018 2.09605 A42 2.08962 0.00000 0.00005 -0.00031 -0.00025 2.08936 A43 2.11184 0.00000 0.00003 -0.00003 -0.00001 2.11183 A44 2.07996 -0.00000 -0.00002 0.00040 0.00038 2.08034 A45 2.09138 -0.00000 -0.00001 -0.00036 -0.00037 2.09101 A46 2.12382 0.00000 -0.00008 0.00010 0.00003 2.12385 A47 2.08923 -0.00001 0.00008 -0.00009 -0.00002 2.08921 A48 2.07007 0.00000 0.00000 -0.00000 -0.00000 2.07006 A49 2.10386 -0.00000 0.00004 -0.00003 0.00001 2.10387 A50 2.08308 -0.00000 -0.00004 -0.00007 -0.00010 2.08298 A51 2.09624 0.00000 -0.00000 0.00010 0.00010 2.09634 A52 2.10234 0.00001 -0.00005 0.00005 0.00000 2.10234 A53 2.08555 -0.00000 0.00005 -0.00005 -0.00000 2.08555 A54 2.09530 -0.00000 0.00000 -0.00000 0.00000 2.09530 A55 2.08298 0.00000 -0.00001 0.00001 -0.00000 2.08298 A56 2.10114 -0.00001 0.00003 0.00002 0.00005 2.10119 A57 2.09906 0.00001 -0.00002 -0.00003 -0.00005 2.09901 A58 2.09764 -0.00001 0.00007 -0.00009 -0.00002 2.09762 A59 2.09673 0.00001 -0.00005 0.00008 0.00003 2.09675 A60 2.08879 0.00001 -0.00002 0.00001 -0.00001 2.08878 A61 2.10947 0.00000 -0.00005 0.00006 0.00001 2.10949 A62 2.09289 -0.00001 0.00000 0.00016 0.00016 2.09305 A63 2.08071 0.00001 0.00005 -0.00022 -0.00017 2.08053 A64 1.87719 0.00003 -0.00021 0.00058 0.00037 1.87755 D1 -3.08058 0.00001 -0.00009 0.00077 0.00068 -3.07990 D2 -0.95849 0.00001 -0.00041 0.00054 0.00013 -0.95836 D3 1.06407 0.00000 -0.00020 0.00077 0.00058 1.06464 D4 1.05236 -0.00001 -0.00018 0.00115 0.00097 1.05333 D5 -3.10873 -0.00001 -0.00051 0.00092 0.00042 -3.10831 D6 -1.08617 -0.00002 -0.00029 0.00115 0.00086 -1.08531 D7 -0.98575 0.00001 -0.00014 0.00082 0.00068 -0.98508 D8 1.13634 0.00000 -0.00046 0.00058 0.00013 1.13647 D9 -3.12429 -0.00000 -0.00024 0.00081 0.00057 -3.12372 D10 -0.14912 0.00001 0.00038 0.00284 0.00322 -0.14590 D11 2.98602 -0.00001 0.00009 0.00243 0.00252 2.98854 D12 2.00727 0.00001 0.00042 0.00264 0.00305 2.01032 D13 -1.14077 -0.00000 0.00012 0.00223 0.00235 -1.13842 D14 -2.24639 0.00000 0.00049 0.00277 0.00326 -2.24313 D15 0.88876 -0.00001 0.00020 0.00236 0.00255 0.89131 D16 -1.99034 0.00001 -0.00024 -0.00034 -0.00058 -1.99092 D17 1.13866 -0.00000 -0.00005 -0.00022 -0.00027 1.13839 D18 2.11364 0.00000 -0.00042 -0.00002 -0.00044 2.11320 D19 -1.04055 -0.00001 -0.00024 0.00011 -0.00013 -1.04068 D20 0.06710 0.00001 -0.00042 -0.00006 -0.00048 0.06662 D21 -3.08708 -0.00001 -0.00024 0.00006 -0.00017 -3.08726 D22 -1.33069 -0.00001 -0.00416 0.00406 -0.00009 -1.33078 D23 0.81068 -0.00001 -0.00406 0.00397 -0.00009 0.81059 D24 2.87397 0.00000 -0.00402 0.00382 -0.00020 2.87377 D25 3.06668 -0.00000 -0.00090 -0.00303 -0.00393 3.06275 D26 -1.09189 0.00001 -0.00116 0.00238 0.00122 -1.09066 D27 0.93872 0.00002 -0.00112 0.00214 0.00102 0.93974 D28 0.94724 -0.00002 -0.00065 -0.00311 -0.00377 0.94347 D29 3.07186 0.00000 -0.00091 0.00230 0.00139 3.07325 D30 -1.18071 0.00001 -0.00087 0.00206 0.00118 -1.17953 D31 -1.06853 -0.00001 -0.00073 -0.00347 -0.00420 -1.07273 D32 1.05609 0.00001 -0.00099 0.00194 0.00095 1.05704 D33 3.08670 0.00001 -0.00095 0.00170 0.00075 3.08745 D34 3.13709 -0.00000 -0.00008 -0.03469 -0.03477 3.10232 D35 -0.00393 0.00000 0.00034 -0.03283 -0.03248 -0.03641 D36 0.97932 -0.00003 0.00021 -0.03904 -0.03884 0.94048 D37 -2.16170 -0.00003 0.00063 -0.03718 -0.03655 -2.19825 D38 -0.99410 -0.00002 0.00009 -0.03915 -0.03906 -1.03316 D39 2.14807 -0.00001 0.00051 -0.03729 -0.03677 2.11129 D40 3.13505 -0.00000 -0.00311 -0.05915 -0.06226 3.07279 D41 -1.03545 -0.00001 -0.00335 -0.06691 -0.07024 -1.10569 D42 1.02018 0.00001 -0.00362 -0.06681 -0.07043 0.94974 D43 -0.00711 -0.00001 -0.00353 -0.06100 -0.06453 -0.07164 D44 2.10558 -0.00001 -0.00376 -0.06875 -0.07251 2.03307 D45 -2.12198 0.00001 -0.00404 -0.06865 -0.07270 -2.19468 D46 3.13453 -0.00001 -0.00057 0.00042 -0.00015 3.13438 D47 -0.00371 -0.00001 -0.00010 -0.00075 -0.00085 -0.00456 D48 -0.00062 0.00000 -0.00027 0.00083 0.00056 -0.00006 D49 -3.13886 0.00000 0.00020 -0.00034 -0.00014 -3.13900 D50 -3.13110 0.00001 0.00048 0.00002 0.00049 -3.13061 D51 0.01135 0.00001 0.00054 -0.00000 0.00054 0.01189 D52 0.00438 -0.00001 0.00020 -0.00037 -0.00018 0.00420 D53 -3.13635 -0.00001 0.00026 -0.00039 -0.00013 -3.13648 D54 -0.00244 0.00001 0.00022 -0.00083 -0.00061 -0.00306 D55 -3.14097 0.00000 -0.00006 -0.00037 -0.00044 -3.14141 D56 3.13586 0.00000 -0.00024 0.00031 0.00007 3.13593 D57 -0.00266 0.00000 -0.00053 0.00077 0.00025 -0.00242 D58 0.00177 -0.00001 -0.00008 0.00035 0.00027 0.00204 D59 -3.14066 -0.00000 -0.00024 0.00050 0.00026 -3.14040 D60 3.14028 -0.00001 0.00020 -0.00011 0.00009 3.14037 D61 -0.00216 -0.00000 0.00004 0.00004 0.00008 -0.00208 D62 0.00196 0.00000 0.00001 0.00010 0.00011 0.00207 D63 3.13850 -0.00000 0.00026 -0.00016 0.00010 3.13860 D64 -3.13879 -0.00000 0.00017 -0.00005 0.00012 -3.13867 D65 -0.00225 -0.00001 0.00042 -0.00031 0.00011 -0.00214 D66 -0.00510 0.00000 -0.00007 -0.00009 -0.00016 -0.00526 D67 3.13562 0.00000 -0.00013 -0.00008 -0.00021 3.13542 D68 3.14153 0.00001 -0.00032 0.00017 -0.00015 3.14138 D69 -0.00094 0.00001 -0.00038 0.00019 -0.00020 -0.00113 D70 3.12551 -0.00001 0.00012 0.00027 0.00040 3.12591 D71 -0.01825 -0.00001 0.00021 0.00036 0.00057 -0.01768 D72 -0.00362 0.00000 -0.00006 0.00015 0.00009 -0.00353 D73 3.13580 -0.00000 0.00002 0.00024 0.00026 3.13606 D74 -3.12326 0.00001 -0.00034 0.00015 -0.00019 -3.12346 D75 0.03471 0.00001 -0.00012 -0.00031 -0.00043 0.03428 D76 0.00613 -0.00000 -0.00016 0.00027 0.00011 0.00623 D77 -3.11909 -0.00000 0.00006 -0.00019 -0.00013 -3.11921 D78 -0.00121 -0.00000 0.00020 -0.00034 -0.00014 -0.00135 D79 3.13972 -0.00000 0.00003 -0.00001 0.00002 3.13974 D80 -3.14061 0.00000 0.00012 -0.00044 -0.00032 -3.14093 D81 0.00032 0.00000 -0.00006 -0.00010 -0.00016 0.00015 D82 0.00360 -0.00000 -0.00012 0.00012 -0.00000 0.00360 D83 3.14038 0.00000 -0.00013 0.00005 -0.00008 3.14030 D84 -3.13732 0.00000 0.00006 -0.00022 -0.00016 -3.13748 D85 -0.00054 0.00000 0.00005 -0.00029 -0.00024 -0.00078 D86 -0.00111 0.00000 -0.00011 0.00030 0.00020 -0.00092 D87 3.13317 -0.00000 0.00002 0.00005 0.00008 3.13324 D88 -3.13790 -0.00000 -0.00010 0.00037 0.00027 -3.13763 D89 -0.00362 -0.00000 0.00003 0.00012 0.00015 -0.00346 D90 -0.00380 0.00000 0.00025 -0.00050 -0.00025 -0.00405 D91 3.12152 -0.00000 0.00002 -0.00004 -0.00002 3.12151 D92 -3.13812 0.00000 0.00012 -0.00025 -0.00013 -3.13825 D93 -0.01279 0.00000 -0.00011 0.00021 0.00010 -0.01269 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.182515 0.001800 NO RMS Displacement 0.025605 0.001200 NO Predicted change in Energy=-3.887400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017559 0.018648 0.003076 2 6 0 0.004310 0.046847 1.547933 3 6 0 1.396790 0.039174 2.167753 4 6 0 1.389154 0.176315 3.679576 5 6 0 2.739935 0.122814 4.364591 6 1 0 2.622351 0.300085 5.431896 7 1 0 3.199356 -0.857254 4.205758 8 1 0 3.419254 0.864544 3.935981 9 8 0 0.364793 0.317938 4.312093 10 1 0 1.939248 -0.878448 1.915092 11 1 0 2.005637 0.851389 1.756858 12 1 0 -0.528171 0.942057 1.879172 13 1 0 -0.561928 -0.803017 1.932291 14 6 0 -1.392196 0.114293 -0.603991 15 6 0 -2.561275 0.046055 0.153779 16 6 0 -3.811947 0.147708 -0.454030 17 6 0 -3.912428 0.322630 -1.827216 18 6 0 -2.751554 0.393366 -2.594028 19 6 0 -1.507689 0.287161 -1.988430 20 1 0 -0.609363 0.337260 -2.591325 21 1 0 -2.816673 0.526990 -3.667554 22 1 0 -4.884706 0.402644 -2.298668 23 1 0 -4.706874 0.092135 0.154586 24 1 0 -2.515493 -0.084520 1.226511 25 6 0 0.715894 -1.249092 -0.503246 26 6 0 1.920108 -1.191899 -1.203130 27 6 0 2.543633 -2.360380 -1.636183 28 6 0 1.974625 -3.600360 -1.375144 29 6 0 0.770670 -3.665674 -0.679071 30 6 0 0.147790 -2.500602 -0.250312 31 1 0 -0.798530 -2.568881 0.273830 32 1 0 0.311468 -4.625915 -0.475196 33 1 0 2.459783 -4.508227 -1.713423 34 1 0 3.478768 -2.296018 -2.180536 35 1 0 2.367452 -0.229979 -1.409826 36 8 0 0.792672 1.139142 -0.470457 37 1 0 0.249423 1.930003 -0.375193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545171 0.000000 3 C 2.566812 1.524217 0.000000 4 C 3.927185 2.545282 1.518050 0.000000 5 C 5.142469 3.927210 2.576263 1.515492 0.000000 6 H 6.027954 4.690783 3.496385 2.146327 1.088297 7 H 5.343554 4.253205 2.864663 2.149875 1.093997 8 H 5.268283 4.246556 2.810378 2.158867 1.093318 9 O 4.333333 2.800718 2.396022 1.212209 2.383721 10 H 2.855429 2.175996 1.095503 2.128035 2.764719 11 H 2.778788 2.167083 1.095090 2.128995 2.805403 12 H 2.161074 1.093003 2.145682 2.739334 4.186762 13 H 2.175502 1.091158 2.145065 2.796215 4.204229 14 C 1.537885 2.566233 3.932766 5.107710 6.462305 15 C 2.583379 2.919913 4.440992 5.296612 6.770498 16 C 3.858849 4.310666 5.832363 6.643716 8.133073 17 C 4.345938 5.177694 6.650407 7.645452 9.090232 18 C 3.814885 4.987053 6.325248 7.520019 8.868597 19 C 2.522811 3.853537 5.076549 6.366339 7.643964 20 H 2.688022 4.194567 5.173232 6.583630 7.723247 21 H 4.665278 5.948932 7.214017 8.473033 9.775204 22 H 5.429336 6.231004 7.716102 8.669023 10.129782 23 H 4.727434 4.913118 6.427314 7.042315 8.554534 24 H 2.814923 2.543615 4.025816 4.618640 6.124545 25 C 1.533362 2.528466 3.042611 4.470018 5.447449 26 C 2.557352 3.573950 3.626603 5.098504 5.779282 27 C 3.837707 4.730909 4.641448 6.002078 6.497236 28 C 4.338989 5.072341 5.111969 6.336896 6.884206 29 C 3.821875 4.396552 4.714057 5.843048 6.608266 30 C 2.535309 3.121501 3.722566 4.914355 5.907525 31 H 2.726650 3.018265 3.899785 4.890927 6.041546 32 H 4.678365 5.101186 5.470481 6.440881 7.202181 33 H 5.422492 6.116738 6.072259 7.223269 7.646390 34 H 4.701681 5.609131 5.356805 6.694761 7.016787 35 H 2.753198 3.795972 3.716678 5.198476 5.797163 36 O 1.442408 2.426627 2.921479 4.301814 5.310597 37 H 1.962173 2.702733 3.370201 4.562407 5.651029 6 7 8 9 10 6 H 0.000000 7 H 1.782072 0.000000 8 H 1.786457 1.756622 0.000000 9 O 2.520089 3.070363 3.125694 0.000000 10 H 3.771403 2.614474 3.051627 3.107388 0.000000 11 H 3.766985 3.215826 2.597510 3.083207 1.738327 12 H 4.791635 4.748155 4.451812 2.665711 3.066542 13 H 4.858364 4.395322 4.758712 2.789051 2.502372 14 C 7.251417 6.720115 6.657648 5.224592 4.292998 15 C 7.402231 7.100659 7.123320 5.091892 4.920531 16 C 8.721670 8.478321 8.489777 6.339563 6.304123 17 C 9.767218 9.400339 9.341395 7.482363 7.049082 18 C 9.659348 9.122196 8.996771 7.577058 6.629728 19 C 8.492269 7.863455 7.727016 6.572954 5.336431 20 H 8.649708 7.882483 7.688531 6.971839 5.318003 21 H 10.603512 10.004888 9.839435 8.593032 7.467261 22 H 10.776273 10.452127 10.394227 8.441954 8.121781 23 H 9.033869 8.934305 8.996083 6.561834 6.943511 24 H 6.650612 6.490958 6.592660 4.240146 4.577028 25 C 6.423429 5.338149 5.610913 5.076056 2.735384 26 C 6.836866 5.568172 5.734706 5.925900 3.133995 27 C 7.552617 6.067754 6.497373 6.877697 3.895248 28 C 7.872028 6.338065 7.087339 7.091494 4.270329 29 C 7.516641 6.135740 6.988317 6.398876 3.982950 30 C 6.801088 5.645282 6.289017 5.367196 3.244947 31 H 6.821953 5.862833 6.556634 5.098491 3.612026 32 H 8.031152 6.667386 7.698179 6.882054 4.733567 33 H 8.614051 6.993803 7.855126 7.999231 5.158718 34 H 8.088406 6.552317 6.885090 7.660537 4.599325 35 H 6.866957 5.711421 5.557151 6.086971 3.414521 36 O 6.236146 5.625364 5.137220 4.871370 3.328085 37 H 6.481489 6.120132 5.456120 4.958095 3.998538 11 12 13 14 15 11 H 0.000000 12 H 2.538379 0.000000 13 H 3.059449 1.746208 0.000000 14 C 4.202641 2.756416 2.821973 0.000000 15 C 4.906639 2.813061 2.807386 1.394853 0.000000 16 C 6.263184 4.105850 4.142587 2.424623 1.394254 17 C 6.938924 5.057094 5.160118 2.809137 2.413804 18 C 6.463038 5.025337 5.168496 2.426104 2.776198 19 C 5.166139 4.043104 4.177918 1.399962 2.399424 20 H 5.099927 4.511953 4.665360 2.147566 3.380881 21 H 7.265271 6.014624 6.181510 3.403656 3.859937 22 H 8.007840 6.060093 6.167742 3.892647 3.397056 23 H 6.942734 4.599797 4.598055 3.400444 2.146095 24 H 4.647345 2.330081 2.197903 2.156863 1.081619 25 C 3.344178 3.467671 2.786333 2.512571 3.584539 26 C 3.597759 4.477546 4.017785 3.610604 4.843193 27 C 4.702939 5.718373 4.980352 4.762371 5.920724 28 C 5.443205 6.122754 5.019798 5.072358 6.017337 29 C 5.278519 5.427963 4.097541 4.355660 5.056919 30 C 4.326220 4.104087 2.854690 3.055213 3.740025 31 H 4.664866 3.870000 2.434081 2.884863 3.155879 32 H 6.152491 6.103307 4.601453 5.038714 5.520468 33 H 6.401139 7.179150 6.012533 6.118519 7.031284 34 H 5.251605 6.559109 5.955806 5.658744 6.885960 35 H 3.365733 4.536056 4.481003 3.860420 5.178165 36 O 2.552454 2.702633 3.373444 2.416981 3.582383 37 H 2.965356 2.581250 3.667720 2.458468 3.424776 16 17 18 19 20 16 C 0.000000 17 C 1.387924 0.000000 18 C 2.400911 1.393066 0.000000 19 C 2.771901 2.410398 1.387526 0.000000 20 H 3.854933 3.390327 2.142927 1.083043 0.000000 21 H 3.385434 2.151578 1.083769 2.142526 2.463024 22 H 2.149069 1.083511 2.153523 3.393204 4.285847 23 H 1.083696 2.147513 3.386576 3.855560 4.938595 24 H 2.135167 3.382668 3.857540 3.389640 4.288019 25 C 4.738651 5.064047 4.369466 3.083856 2.938178 26 C 5.933982 6.058197 5.125630 3.814984 3.265521 27 C 6.934074 6.993980 6.044798 4.852501 4.258044 28 C 6.955637 7.088838 6.306528 5.255041 4.864251 29 C 5.965978 6.257492 5.705166 4.746603 4.645932 30 C 4.768077 5.190630 4.719561 3.678762 3.755940 31 H 4.121931 4.740421 4.562217 3.711833 4.085408 32 H 6.307969 6.645100 6.250179 5.453213 5.473485 33 H 7.911914 7.997199 7.208267 6.229944 5.802508 34 H 7.880808 7.849326 6.798578 5.619116 4.880134 35 H 6.264276 6.317949 5.291040 3.952079 3.252556 36 O 4.710173 4.964419 4.198484 2.884748 2.665858 37 H 4.435935 4.691804 4.036130 2.896361 2.861047 21 22 23 24 25 21 H 0.000000 22 H 2.483157 0.000000 23 H 4.286107 2.479213 0.000000 24 H 4.941308 4.275206 2.445890 0.000000 25 C 5.064222 6.108887 5.624771 3.845796 0.000000 26 C 5.609372 7.074479 6.885421 5.177258 1.394001 27 C 6.418431 7.953201 7.860759 6.242541 2.420566 28 C 6.726567 7.995459 7.785694 6.268246 2.805900 29 C 6.275228 7.152453 6.694744 5.220611 2.423589 30 C 5.443520 6.160408 5.518514 3.887356 1.397496 31 H 5.402947 5.669616 4.729734 3.166641 2.153873 32 H 6.821206 7.457324 6.916674 5.613536 3.401071 33 H 7.550697 8.854416 8.718587 7.277759 3.889427 34 H 7.057845 8.788881 8.840860 7.240846 3.397474 35 H 5.704865 7.333761 7.252395 5.551088 2.141990 36 O 4.860405 6.009776 5.633109 3.914206 2.389693 37 H 4.712647 5.691386 5.312562 3.777370 3.215686 26 27 28 29 30 26 C 0.000000 27 C 1.393438 0.000000 28 C 2.415212 1.389050 0.000000 29 C 2.777663 2.400678 1.392226 0.000000 30 C 2.400349 2.771347 2.410818 1.388958 0.000000 31 H 3.386515 3.855084 3.387249 2.138542 1.083932 32 H 3.861357 3.385720 2.151224 1.083741 2.143436 33 H 3.398482 2.150870 1.083528 2.152413 3.393606 34 H 2.145652 1.083946 2.147652 3.385875 3.855260 35 H 1.080800 2.149625 3.393374 3.858460 3.380399 36 O 2.691036 4.083068 4.967732 4.809393 3.702982 37 H 3.636336 5.026021 5.878873 5.628112 4.433530 31 32 33 34 35 31 H 0.000000 32 H 2.454491 0.000000 33 H 4.280986 2.482401 0.000000 34 H 4.938992 4.285837 2.479998 0.000000 35 H 4.281191 4.942151 4.290000 2.469318 0.000000 36 O 4.103087 5.785108 6.018056 4.683994 2.288414 37 H 4.664697 6.556975 6.937388 5.616688 3.197192 36 37 36 O 0.000000 37 H 0.964186 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.173595 -0.227143 0.552270 2 6 0 0.947918 -1.093968 -0.062853 3 6 0 2.349258 -0.649780 0.339864 4 6 0 3.447010 -1.563649 -0.174198 5 6 0 4.869157 -1.149579 0.146364 6 1 0 5.565325 -1.907705 -0.207167 7 1 0 5.095796 -0.193304 -0.334264 8 1 0 4.994274 -1.001092 1.222301 9 8 0 3.209071 -2.568612 -0.808930 10 1 0 2.561721 0.364883 -0.014320 11 1 0 2.437223 -0.594386 1.430009 12 1 0 0.800486 -2.131854 0.246519 13 1 0 0.870672 -1.087563 -1.151255 14 6 0 -1.580080 -0.742974 0.204697 15 6 0 -1.818201 -1.765620 -0.713513 16 6 0 -3.117207 -2.196024 -0.980496 17 6 0 -4.196668 -1.613327 -0.331217 18 6 0 -3.970827 -0.591896 0.588733 19 6 0 -2.677929 -0.161238 0.849836 20 1 0 -2.509985 0.637267 1.561993 21 1 0 -4.805491 -0.126903 1.100274 22 1 0 -5.205776 -1.949122 -0.538433 23 1 0 -3.278480 -2.992323 -1.697641 24 1 0 -0.997368 -2.242881 -1.231544 25 6 0 -0.029993 1.231836 0.102876 26 6 0 0.274763 2.249461 1.005541 27 6 0 0.418054 3.564650 0.568034 28 6 0 0.260735 3.880843 -0.775370 29 6 0 -0.046385 2.870521 -1.682685 30 6 0 -0.192275 1.560166 -1.245775 31 1 0 -0.449975 0.789166 -1.962754 32 1 0 -0.179574 3.104081 -2.732545 33 1 0 0.371216 4.904076 -1.114223 34 1 0 0.653466 4.342871 1.284897 35 1 0 0.397769 2.009770 2.052225 36 8 0 -0.027993 -0.237750 1.987271 37 1 0 -0.352326 -1.087762 2.306555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4346759 0.2908328 0.2062458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8914418750 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.72D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000479 0.000093 0.000354 Ang= 0.07 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) = -809.336673235 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0042 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 -0.000147428 -0.000210119 0.000100789 2 6 0.000165130 0.000038572 -0.000117399 3 6 -0.000183125 -0.000048920 0.000038503 4 6 0.000033736 -0.000005606 -0.000100653 5 6 -0.000001929 -0.000048898 -0.000058660 6 1 0.000043099 0.000011277 0.000031936 7 1 -0.000038011 -0.000021915 0.000035602 8 1 -0.000038235 0.000044461 0.000019446 9 8 0.000026326 0.000018808 0.000027301 10 1 0.000053238 0.000004486 0.000029211 11 1 0.000035595 0.000050411 0.000013081 12 1 0.000009949 0.000007898 0.000028568 13 1 -0.000026559 -0.000035384 0.000001520 14 6 -0.000128033 -0.000019616 0.000199288 15 6 0.000102260 -0.000059837 -0.000023228 16 6 -0.000052194 0.000044465 -0.000074670 17 6 -0.000010173 -0.000030854 0.000063157 18 6 0.000052833 0.000024973 -0.000028904 19 6 -0.000020271 0.000028010 -0.000121838 20 1 0.000007854 0.000005687 0.000036609 21 1 -0.000020011 -0.000015896 -0.000003619 22 1 -0.000000116 0.000002563 0.000000465 23 1 -0.000000880 0.000012738 0.000002013 24 1 0.000002323 0.000005255 -0.000000306 25 6 0.000020504 0.000107035 -0.000069949 26 6 -0.000040492 0.000009094 0.000064267 27 6 0.000011895 -0.000036288 0.000016316 28 6 0.000017890 0.000011359 -0.000024601 29 6 -0.000037391 0.000007533 0.000016219 30 6 0.000023540 -0.000082999 0.000036480 31 1 -0.000012036 0.000027050 -0.000011710 32 1 0.000001003 0.000006986 -0.000007742 33 1 0.000018848 0.000008354 0.000000013 34 1 0.000000545 -0.000002366 -0.000009012 35 1 -0.000001454 0.000017967 -0.000026743 36 8 0.000132909 0.000131833 -0.000069621 37 1 -0.000001135 -0.000008121 -0.000012128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210119 RMS 0.000058758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194173 RMS 0.000029423 Search for a local minimum. Step number 28 out of a maximum of 205 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -3.77D-06 DEPred=-3.89D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.7393D-01 5.7467D-01 Trust test= 9.71D-01 RLast= 1.92D-01 DXMaxT set to 5.74D-01 ITU= 1 0 1 1 0 0 -1 1 -1 1 -1 1 1 1 0 0 0 -1 0 1 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00001 0.00145 0.00200 0.00263 0.00349 Eigenvalues --- 0.00452 0.00664 0.01503 0.01728 0.01996 Eigenvalues --- 0.02075 0.02156 0.02170 0.02183 0.02186 Eigenvalues --- 0.02196 0.02200 0.02205 0.02210 0.02214 Eigenvalues --- 0.02221 0.02231 0.02242 0.02302 0.02622 Eigenvalues --- 0.02791 0.03727 0.03795 0.04826 0.05265 Eigenvalues --- 0.05515 0.06830 0.07355 0.08193 0.08530 Eigenvalues --- 0.09881 0.10089 0.12447 0.13094 0.15400 Eigenvalues --- 0.15927 0.15934 0.15985 0.15999 0.16000 Eigenvalues --- 0.16001 0.16001 0.16009 0.16032 0.16050 Eigenvalues --- 0.16232 0.16569 0.16745 0.17309 0.18549 Eigenvalues --- 0.21166 0.21984 0.22005 0.22011 0.22039 Eigenvalues --- 0.23178 0.23723 0.24208 0.24686 0.25033 Eigenvalues --- 0.25798 0.27066 0.28345 0.29849 0.30508 Eigenvalues --- 0.31114 0.31963 0.33549 0.34212 0.34309 Eigenvalues --- 0.34448 0.34524 0.34782 0.35014 0.35127 Eigenvalues --- 0.35471 0.35511 0.35518 0.35546 0.35554 Eigenvalues --- 0.35565 0.35573 0.35582 0.36093 0.36572 Eigenvalues --- 0.41912 0.42390 0.42938 0.43095 0.43367 Eigenvalues --- 0.46286 0.46736 0.46836 0.46952 0.47063 Eigenvalues --- 0.47257 0.47576 0.54833 0.56808 0.99130 Eigenvalue 1 is 7.69D-06 Eigenvector: D45 D44 D42 D41 D43 1 -0.38624 -0.38417 -0.37384 -0.37176 -0.34272 D40 D38 D36 D39 D37 1 -0.33031 -0.19126 -0.19043 -0.17874 -0.17791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.10141733D-06. 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: 3.00000 -1.64022 -0.35978 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07023866 RMS(Int)= 0.00796058 Iteration 2 RMS(Cart)= 0.00890090 RMS(Int)= 0.00009637 Iteration 3 RMS(Cart)= 0.00012388 RMS(Int)= 0.00002526 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91995 -0.00005 0.00052 0.00005 0.00057 2.92052 R2 2.90618 0.00004 -0.00005 0.00013 0.00008 2.90626 R3 2.89763 -0.00005 0.00023 -0.00000 0.00023 2.89786 R4 2.72576 0.00019 -0.00145 0.00034 -0.00111 2.72465 R5 2.88035 -0.00005 0.00034 -0.00004 0.00030 2.88065 R6 2.06548 0.00001 -0.00044 -0.00017 -0.00062 2.06486 R7 2.06199 0.00004 0.00016 0.00027 0.00043 2.06242 R8 2.86870 -0.00004 0.00007 0.00003 0.00009 2.86879 R9 2.07020 0.00002 -0.00072 -0.00013 -0.00085 2.06935 R10 2.06942 0.00005 0.00050 0.00025 0.00074 2.07017 R11 2.86386 -0.00002 0.00010 -0.00017 -0.00006 2.86380 R12 2.29074 -0.00001 0.00001 -0.00001 0.00001 2.29075 R13 2.05658 0.00003 -0.00004 0.00001 -0.00003 2.05655 R14 2.06735 -0.00000 0.00118 0.00052 0.00171 2.06906 R15 2.06607 -0.00000 -0.00119 -0.00049 -0.00168 2.06439 R16 2.63589 -0.00008 0.00060 -0.00029 0.00031 2.63620 R17 2.64554 0.00009 -0.00083 0.00042 -0.00041 2.64513 R18 2.63476 0.00007 -0.00051 0.00024 -0.00027 2.63449 R19 2.04396 -0.00000 -0.00002 -0.00001 -0.00003 2.04393 R20 2.62280 -0.00004 0.00051 -0.00027 0.00024 2.62304 R21 2.04789 0.00000 -0.00001 0.00002 0.00000 2.04789 R22 2.63251 0.00003 -0.00045 0.00022 -0.00022 2.63229 R23 2.04754 -0.00000 -0.00001 0.00001 -0.00001 2.04753 R24 2.62204 -0.00002 0.00042 -0.00021 0.00021 2.62226 R25 2.04803 0.00000 0.00001 -0.00000 0.00000 2.04803 R26 2.04666 -0.00001 0.00012 -0.00008 0.00004 2.04669 R27 2.63428 -0.00004 0.00014 -0.00004 0.00010 2.63438 R28 2.64089 0.00004 -0.00025 0.00007 -0.00017 2.64071 R29 2.63322 0.00002 -0.00023 0.00014 -0.00009 2.63313 R30 2.04242 0.00002 0.00000 -0.00001 -0.00001 2.04241 R31 2.62492 -0.00002 0.00018 -0.00009 0.00009 2.62502 R32 2.04836 0.00000 -0.00001 0.00000 -0.00001 2.04835 R33 2.63093 0.00004 -0.00020 0.00009 -0.00010 2.63082 R34 2.04757 0.00000 -0.00001 0.00000 -0.00000 2.04757 R35 2.62475 -0.00001 0.00020 -0.00008 0.00012 2.62487 R36 2.04797 -0.00001 0.00004 -0.00001 0.00003 2.04800 R37 2.04833 0.00000 0.00002 0.00001 0.00003 2.04836 R38 1.82205 -0.00001 0.00003 0.00001 0.00004 1.82209 A1 1.96673 -0.00001 0.00007 0.00006 0.00013 1.96686 A2 1.92744 -0.00001 -0.00005 0.00017 0.00011 1.92755 A3 1.89511 0.00002 -0.00012 -0.00000 -0.00012 1.89499 A4 1.91618 0.00003 -0.00043 -0.00001 -0.00044 1.91574 A5 1.89094 -0.00000 0.00001 0.00016 0.00016 1.89110 A6 1.86410 -0.00004 0.00055 -0.00040 0.00015 1.86425 A7 1.98083 0.00012 -0.00096 0.00018 -0.00079 1.98004 A8 1.89876 -0.00001 0.00065 0.00040 0.00105 1.89981 A9 1.92028 -0.00005 -0.00041 -0.00037 -0.00078 1.91950 A10 1.90282 -0.00006 -0.00078 -0.00022 -0.00100 1.90182 A11 1.90384 -0.00003 0.00094 0.00013 0.00107 1.90491 A12 1.85288 0.00002 0.00066 -0.00014 0.00053 1.85341 A13 1.98224 0.00004 0.00012 0.00030 0.00038 1.98262 A14 1.94207 0.00003 0.00263 0.00079 0.00339 1.94545 A15 1.93009 0.00001 -0.00350 -0.00069 -0.00422 1.92587 A16 1.88373 -0.00004 0.00623 0.00134 0.00755 1.89128 A17 1.88543 -0.00004 -0.00563 -0.00179 -0.00743 1.87800 A18 1.83321 -0.00000 0.00013 0.00001 0.00017 1.83339 A19 2.02916 -0.00000 -0.00003 -0.00012 -0.00017 2.02899 A20 2.13466 0.00004 0.00016 0.00014 0.00029 2.13495 A21 2.11936 -0.00004 -0.00013 -0.00002 -0.00016 2.11920 A22 1.91903 0.00006 -0.00025 0.00019 -0.00022 1.91881 A23 1.91804 -0.00002 -0.01159 -0.00482 -0.01645 1.90159 A24 1.93121 -0.00004 0.01174 0.00452 0.01621 1.94741 A25 1.91100 -0.00003 -0.00678 -0.00284 -0.00977 1.90123 A26 1.91887 -0.00003 0.00714 0.00293 0.00991 1.92878 A27 1.86494 0.00006 -0.00038 -0.00007 -0.00037 1.86458 A28 2.15414 0.00009 -0.00032 0.00013 -0.00019 2.15395 A29 2.06425 -0.00009 0.00033 -0.00009 0.00024 2.06448 A30 2.06478 0.00001 -0.00002 -0.00003 -0.00005 2.06473 A31 2.10764 -0.00002 0.00006 0.00002 0.00008 2.10772 A32 2.10508 0.00001 -0.00021 0.00008 -0.00013 2.10496 A33 2.07045 0.00001 0.00015 -0.00010 0.00005 2.07050 A34 2.10069 0.00001 -0.00004 -0.00000 -0.00005 2.10064 A35 2.08541 -0.00001 0.00014 -0.00003 0.00011 2.08552 A36 2.09708 -0.00001 -0.00010 0.00003 -0.00007 2.09702 A37 2.08366 0.00002 -0.00014 0.00007 -0.00007 2.08359 A38 2.09991 -0.00001 -0.00004 0.00000 -0.00004 2.09987 A39 2.09962 -0.00001 0.00018 -0.00007 0.00011 2.09973 A40 2.09776 -0.00003 0.00015 -0.00006 0.00009 2.09785 A41 2.09605 -0.00001 0.00034 -0.00018 0.00017 2.09622 A42 2.08936 0.00003 -0.00049 0.00024 -0.00025 2.08911 A43 2.11183 0.00001 -0.00001 0.00001 0.00000 2.11184 A44 2.08034 -0.00004 0.00075 -0.00039 0.00036 2.08070 A45 2.09101 0.00003 -0.00075 0.00038 -0.00036 2.09065 A46 2.12385 -0.00002 0.00004 -0.00012 -0.00009 2.12376 A47 2.08921 0.00001 -0.00002 0.00015 0.00013 2.08934 A48 2.07006 0.00000 -0.00001 -0.00003 -0.00004 2.07002 A49 2.10387 0.00000 0.00002 0.00003 0.00005 2.10392 A50 2.08298 0.00000 -0.00021 0.00011 -0.00011 2.08288 A51 2.09634 -0.00000 0.00019 -0.00014 0.00005 2.09639 A52 2.10234 0.00001 -0.00001 -0.00001 -0.00002 2.10232 A53 2.08555 0.00000 0.00000 0.00002 0.00003 2.08558 A54 2.09530 -0.00001 0.00000 -0.00001 -0.00001 2.09529 A55 2.08298 -0.00000 -0.00000 -0.00003 -0.00003 2.08294 A56 2.10119 -0.00002 0.00011 -0.00003 0.00008 2.10127 A57 2.09901 0.00002 -0.00011 0.00006 -0.00004 2.09897 A58 2.09762 -0.00001 -0.00002 0.00006 0.00003 2.09766 A59 2.09675 0.00000 0.00004 -0.00005 -0.00000 2.09675 A60 2.08878 0.00000 -0.00002 -0.00001 -0.00003 2.08875 A61 2.10949 -0.00000 0.00002 -0.00001 0.00001 2.10950 A62 2.09305 -0.00003 0.00032 -0.00014 0.00018 2.09323 A63 2.08053 0.00003 -0.00033 0.00014 -0.00019 2.08034 A64 1.87755 -0.00000 0.00069 -0.00037 0.00033 1.87788 D1 -3.07990 0.00001 0.00135 0.00013 0.00148 -3.07842 D2 -0.95836 0.00001 0.00018 0.00025 0.00043 -0.95792 D3 1.06464 -0.00000 0.00111 0.00012 0.00123 1.06587 D4 1.05333 -0.00002 0.00190 -0.00003 0.00187 1.05520 D5 -3.10831 -0.00002 0.00073 0.00010 0.00083 -3.10749 D6 -1.08531 -0.00004 0.00166 -0.00004 0.00162 -1.08369 D7 -0.98508 0.00002 0.00133 0.00036 0.00169 -0.98338 D8 1.13647 0.00002 0.00016 0.00049 0.00065 1.13711 D9 -3.12372 0.00001 0.00109 0.00035 0.00144 -3.12228 D10 -0.14590 -0.00000 0.00653 -0.00364 0.00289 -0.14301 D11 2.98854 -0.00001 0.00505 -0.00241 0.00264 2.99119 D12 2.01032 0.00001 0.00619 -0.00339 0.00280 2.01312 D13 -1.13842 0.00000 0.00472 -0.00216 0.00256 -1.13586 D14 -2.24313 -0.00001 0.00662 -0.00378 0.00284 -2.24029 D15 0.89131 -0.00002 0.00515 -0.00255 0.00260 0.89391 D16 -1.99092 0.00001 -0.00121 0.00174 0.00053 -1.99039 D17 1.13839 -0.00000 -0.00055 0.00170 0.00115 1.13953 D18 2.11320 0.00000 -0.00096 0.00155 0.00059 2.11379 D19 -1.04068 -0.00001 -0.00030 0.00151 0.00121 -1.03947 D20 0.06662 0.00001 -0.00106 0.00160 0.00054 0.06716 D21 -3.08726 -0.00001 -0.00040 0.00155 0.00116 -3.08610 D22 -1.33078 -0.00001 -0.00105 0.00401 0.00296 -1.32782 D23 0.81059 -0.00001 -0.00103 0.00418 0.00315 0.81375 D24 2.87377 0.00001 -0.00123 0.00403 0.00280 2.87657 D25 3.06275 0.00000 -0.00805 -0.00797 -0.01601 3.04673 D26 -1.09066 0.00000 0.00221 -0.00540 -0.00319 -1.09385 D27 0.93974 0.00002 0.00181 -0.00534 -0.00353 0.93622 D28 0.94347 -0.00002 -0.00767 -0.00844 -0.01611 0.92736 D29 3.07325 -0.00002 0.00258 -0.00587 -0.00328 3.06996 D30 -1.17953 -0.00000 0.00219 -0.00581 -0.00363 -1.18316 D31 -1.07273 0.00000 -0.00855 -0.00822 -0.01677 -1.08951 D32 1.05704 -0.00000 0.00170 -0.00566 -0.00395 1.05309 D33 3.08745 0.00002 0.00131 -0.00559 -0.00429 3.08316 D34 3.10232 -0.00000 -0.06956 -0.02523 -0.09479 3.00753 D35 -0.03641 -0.00001 -0.06490 -0.02326 -0.08816 -0.12457 D36 0.94048 -0.00004 -0.07763 -0.02744 -0.10509 0.83539 D37 -2.19825 -0.00004 -0.07297 -0.02547 -0.09846 -2.29671 D38 -1.03316 0.00001 -0.07811 -0.02723 -0.10532 -1.13848 D39 2.11129 0.00000 -0.07344 -0.02526 -0.09868 2.01261 D40 3.07279 -0.00001 -0.12517 -0.05252 -0.17769 2.89509 D41 -1.10569 -0.00002 -0.14118 -0.05899 -0.20008 -1.30577 D42 0.94974 0.00002 -0.14161 -0.05930 -0.20100 0.74874 D43 -0.07164 -0.00001 -0.12979 -0.05448 -0.18426 -0.25590 D44 2.03307 -0.00002 -0.14580 -0.06094 -0.20664 1.82643 D45 -2.19468 0.00002 -0.14623 -0.06125 -0.20757 -2.40225 D46 3.13438 -0.00002 -0.00041 0.00042 0.00001 3.13439 D47 -0.00456 -0.00000 -0.00171 0.00206 0.00035 -0.00420 D48 -0.00006 -0.00001 0.00106 -0.00081 0.00025 0.00019 D49 -3.13900 0.00001 -0.00024 0.00083 0.00059 -3.13840 D50 -3.13061 0.00001 0.00109 -0.00090 0.00019 -3.13042 D51 0.01189 0.00001 0.00119 -0.00113 0.00007 0.01196 D52 0.00420 -0.00000 -0.00031 0.00027 -0.00004 0.00416 D53 -3.13648 -0.00000 -0.00020 0.00004 -0.00016 -3.13664 D54 -0.00306 0.00002 -0.00118 0.00091 -0.00027 -0.00333 D55 -3.14141 0.00002 -0.00089 0.00069 -0.00019 3.14159 D56 3.13593 0.00000 0.00009 -0.00070 -0.00061 3.13532 D57 -0.00242 -0.00000 0.00039 -0.00092 -0.00054 -0.00295 D58 0.00204 -0.00001 0.00052 -0.00044 0.00008 0.00213 D59 -3.14040 -0.00001 0.00047 -0.00048 -0.00001 -3.14042 D60 3.14037 -0.00001 0.00022 -0.00022 0.00001 3.14037 D61 -0.00208 -0.00000 0.00017 -0.00026 -0.00009 -0.00217 D62 0.00207 -0.00000 0.00022 -0.00010 0.00012 0.00219 D63 3.13860 -0.00000 0.00025 0.00022 0.00048 3.13908 D64 -3.13867 -0.00001 0.00028 -0.00006 0.00022 -3.13845 D65 -0.00214 -0.00001 0.00031 0.00027 0.00058 -0.00156 D66 -0.00526 0.00001 -0.00033 0.00019 -0.00014 -0.00540 D67 3.13542 0.00001 -0.00044 0.00042 -0.00002 3.13539 D68 3.14138 0.00001 -0.00036 -0.00014 -0.00050 3.14088 D69 -0.00113 0.00001 -0.00047 0.00009 -0.00038 -0.00151 D70 3.12591 -0.00002 0.00082 -0.00031 0.00050 3.12641 D71 -0.01768 -0.00002 0.00119 -0.00035 0.00083 -0.01685 D72 -0.00353 -0.00000 0.00016 -0.00027 -0.00011 -0.00364 D73 3.13606 -0.00001 0.00053 -0.00031 0.00022 3.13629 D74 -3.12346 0.00001 -0.00046 -0.00005 -0.00051 -3.12396 D75 0.03428 0.00002 -0.00088 0.00057 -0.00031 0.03398 D76 0.00623 -0.00000 0.00018 -0.00009 0.00009 0.00632 D77 -3.11921 0.00001 -0.00024 0.00053 0.00029 -3.11892 D78 -0.00135 0.00000 -0.00024 0.00034 0.00010 -0.00125 D79 3.13974 -0.00000 0.00004 0.00003 0.00006 3.13980 D80 -3.14093 0.00001 -0.00061 0.00038 -0.00023 -3.14116 D81 0.00015 0.00000 -0.00034 0.00007 -0.00027 -0.00011 D82 0.00360 -0.00000 -0.00003 -0.00004 -0.00007 0.00353 D83 3.14030 -0.00000 -0.00018 -0.00011 -0.00029 3.14001 D84 -3.13748 0.00001 -0.00031 0.00027 -0.00004 -3.13752 D85 -0.00078 0.00001 -0.00047 0.00021 -0.00026 -0.00104 D86 -0.00092 -0.00000 0.00037 -0.00031 0.00005 -0.00087 D87 3.13324 -0.00000 0.00016 -0.00023 -0.00007 3.13317 D88 -3.13763 -0.00001 0.00053 -0.00025 0.00027 -3.13735 D89 -0.00346 -0.00000 0.00032 -0.00017 0.00014 -0.00332 D90 -0.00405 0.00001 -0.00045 0.00038 -0.00007 -0.00412 D91 3.12151 -0.00000 -0.00003 -0.00023 -0.00026 3.12125 D92 -3.13825 0.00001 -0.00024 0.00030 0.00006 -3.13819 D93 -0.01269 -0.00000 0.00018 -0.00031 -0.00013 -0.01282 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.571601 0.001800 NO RMS Displacement 0.072193 0.001200 NO Predicted change in Energy=-9.514785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014948 0.027820 0.001140 2 6 0 0.004083 0.058832 1.546265 3 6 0 1.398254 0.063644 2.162688 4 6 0 1.394727 0.225696 3.672110 5 6 0 2.730890 0.058630 4.367358 6 1 0 2.668260 0.434052 5.386912 7 1 0 2.986374 -1.005667 4.395754 8 1 0 3.532935 0.562065 3.822674 9 8 0 0.383321 0.465208 4.295928 10 1 0 1.949042 -0.849850 1.915097 11 1 0 1.997274 0.879368 1.743336 12 1 0 -0.533842 0.950299 1.877722 13 1 0 -0.555048 -0.795189 1.932461 14 6 0 -1.396384 0.112922 -0.603944 15 6 0 -2.563774 0.041624 0.156444 16 6 0 -3.816055 0.133554 -0.449272 17 6 0 -3.920145 0.302026 -1.823124 18 6 0 -2.761192 0.375939 -2.592325 19 6 0 -1.515491 0.279144 -1.988670 20 1 0 -0.618826 0.331699 -2.593859 21 1 0 -2.828841 0.505028 -3.666251 22 1 0 -4.893771 0.374482 -2.293008 23 1 0 -4.709536 0.075596 0.161248 24 1 0 -2.515106 -0.083508 1.229680 25 6 0 0.720411 -1.236510 -0.504194 26 6 0 1.923402 -1.172918 -1.205732 27 6 0 2.553309 -2.338062 -1.638395 28 6 0 1.991947 -3.581173 -1.375439 29 6 0 0.789332 -3.652876 -0.677785 30 6 0 0.160070 -2.491032 -0.249374 31 1 0 -0.785285 -2.564591 0.275822 32 1 0 0.336002 -4.615609 -0.472449 33 1 0 2.481859 -4.486519 -1.713617 34 1 0 3.487365 -2.268710 -2.183976 35 1 0 2.364841 -0.208552 -1.413688 36 8 0 0.781738 1.151994 -0.475424 37 1 0 0.234758 1.940077 -0.378295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545475 0.000000 3 C 2.566536 1.524373 0.000000 4 C 3.926699 2.545771 1.518100 0.000000 5 C 5.142096 3.923524 2.576143 1.515458 0.000000 6 H 6.017610 4.689264 3.485074 2.146123 1.088280 7 H 5.404638 4.259907 2.941452 2.138517 1.094900 8 H 5.221664 4.229430 2.749698 2.169734 1.092430 9 O 4.332692 2.805283 2.396259 1.212212 2.383587 10 H 2.859066 2.178211 1.095053 2.133344 2.729507 11 H 2.773085 2.164469 1.095484 2.123798 2.845574 12 H 2.161874 1.092676 2.144844 2.732079 4.201408 13 H 2.175372 1.091388 2.146157 2.805389 4.177932 14 C 1.537929 2.566638 3.932770 5.107607 6.461515 15 C 2.583431 2.919895 4.441077 5.297501 6.765024 16 C 3.858839 4.310593 5.832344 6.644285 8.128224 17 C 4.346042 5.177982 6.650481 7.645344 9.089421 18 C 3.814996 4.987507 6.325240 7.519134 8.871349 19 C 2.522845 3.854012 5.076428 6.365269 7.647187 20 H 2.688500 4.195605 5.173510 6.582401 7.730052 21 H 4.665257 5.949359 7.213853 8.471605 9.780018 22 H 5.429439 6.231262 7.716179 8.668909 10.128953 23 H 4.727438 4.912918 6.427364 7.043487 8.547023 24 H 2.814761 2.542990 4.025735 4.620375 6.114384 25 C 1.533483 2.528917 3.043375 4.475965 5.426918 26 C 2.557442 3.574141 3.626447 5.101858 5.764380 27 C 3.837805 4.731354 4.642260 6.009711 6.468751 28 C 4.339162 5.073223 5.114245 6.350328 6.839146 29 C 3.822058 4.397703 4.717159 5.859301 6.557316 30 C 2.535435 3.122573 3.725254 4.927781 5.867206 31 H 2.726979 3.019846 3.903296 4.906417 5.998787 32 H 4.678546 5.102526 5.474280 6.460380 7.141970 33 H 5.422665 6.117714 6.074860 7.238293 7.595963 34 H 4.701751 5.609403 5.357028 6.700368 6.993478 35 H 2.753109 3.795523 3.714679 5.195674 5.798781 36 O 1.441821 2.426310 2.919628 4.293695 5.333589 37 H 1.961891 2.701152 3.366202 4.548670 5.682582 6 7 8 9 10 6 H 0.000000 7 H 1.776620 0.000000 8 H 1.791896 1.756398 0.000000 9 O 2.532225 2.991543 3.186443 0.000000 10 H 3.770832 2.693325 2.853256 3.138346 0.000000 11 H 3.731511 3.401029 2.604339 3.048295 1.738397 12 H 4.778533 4.749548 4.524626 2.631391 3.067025 13 H 4.882005 4.319003 4.703897 2.838153 2.504747 14 C 7.246710 6.742165 6.640396 5.224959 4.297019 15 C 7.408506 7.062061 7.133159 5.099031 4.924743 16 C 8.729128 8.428829 8.511216 6.345209 6.308222 17 C 9.767760 9.385335 9.353666 7.482597 7.053260 18 C 9.651453 9.152956 8.989042 7.572579 6.633680 19 C 8.480977 7.916969 7.703140 6.567822 5.340132 20 H 8.631808 7.977513 7.646050 6.963569 5.321719 21 H 10.591644 10.054594 9.826467 8.585795 7.470964 22 H 10.778174 10.427897 10.413747 8.442157 8.125960 23 H 9.048090 8.850266 9.032222 6.571497 6.947597 24 H 6.664662 6.414101 6.612048 4.254861 4.581014 25 C 6.425731 5.403459 5.465066 5.103984 2.740805 26 C 6.826428 5.703905 5.557484 5.943364 3.137611 27 C 7.553329 6.194658 6.260486 6.912552 3.899644 28 C 7.893593 6.397561 6.823594 7.150195 4.276633 29 C 7.550755 6.129887 6.748868 6.470030 3.990604 30 C 6.827507 5.636624 6.105669 5.426691 3.252512 31 H 6.858722 5.799095 6.403371 5.167841 3.619959 32 H 8.079023 6.614799 7.448273 6.968097 4.741647 33 H 8.640849 7.049488 7.565942 8.064621 5.164961 34 H 8.080482 6.718565 6.640422 7.687559 4.602391 35 H 6.837628 5.896720 5.420127 6.081126 3.415401 36 O 6.200112 5.765787 5.137192 4.836963 3.329350 37 H 6.436431 6.248227 5.515888 4.903638 3.997763 11 12 13 14 15 11 H 0.000000 12 H 2.535674 0.000000 13 H 3.058473 1.746475 0.000000 14 C 4.196913 2.757507 2.822386 0.000000 15 C 4.901347 2.812314 2.808820 1.395016 0.000000 16 C 6.257681 4.105472 4.143596 2.424698 1.394114 17 C 6.933168 5.058021 5.160638 2.809187 2.413761 18 C 6.457119 5.027156 5.168394 2.426013 2.776053 19 C 5.160199 4.045130 4.177549 1.399744 2.399339 20 H 5.094623 4.514968 4.664925 2.147610 3.380996 21 H 7.259143 6.016721 6.181123 3.403441 3.859793 22 H 8.002093 6.060985 6.168244 3.892694 3.396984 23 H 6.937605 4.598675 4.599482 3.400572 2.146037 24 H 4.642472 2.326826 2.200504 2.156919 1.081602 25 C 3.340465 3.468258 2.785472 2.512317 3.585518 26 C 3.593652 4.478146 4.016672 3.610612 4.844108 27 C 4.700759 5.718995 4.979293 4.762088 5.921899 28 C 5.442720 6.123472 5.019073 5.071719 6.018797 29 C 5.278464 5.428685 4.097209 4.354772 5.058516 30 C 4.325021 4.104731 2.854415 3.054316 3.741438 31 H 4.664449 3.870886 2.434799 2.883834 3.157471 32 H 6.153397 6.104037 4.601432 5.037604 5.522139 33 H 6.401413 7.179914 6.011873 6.117761 7.032753 34 H 5.249242 6.559689 5.954614 5.658594 6.887052 35 H 3.359385 4.536373 4.479577 3.860809 5.178720 36 O 2.544552 2.703466 3.372897 2.416693 3.581149 37 H 2.955145 2.580701 3.666752 2.459683 3.423719 16 17 18 19 20 16 C 0.000000 17 C 1.388052 0.000000 18 C 2.400867 1.392948 0.000000 19 C 2.771921 2.410455 1.387638 0.000000 20 H 3.854971 3.390225 2.142824 1.083062 0.000000 21 H 3.385490 2.151574 1.083771 2.142473 2.462567 22 H 2.149158 1.083507 2.153482 3.393300 4.285732 23 H 1.083698 2.147590 3.386505 3.855582 4.938635 24 H 2.135056 3.382660 3.857379 3.389473 4.288092 25 C 4.739158 5.063737 4.368277 3.082229 2.935905 26 C 5.934684 6.058356 5.125137 3.814114 3.264000 27 C 6.934818 6.993554 6.043153 4.850524 4.254759 28 C 6.956283 7.087488 6.303323 5.251687 4.859142 29 C 5.966478 6.255575 5.701143 4.742510 4.640160 30 C 4.768437 5.189029 4.716218 3.675123 3.751147 31 H 4.122052 4.738187 4.558200 3.707823 4.080598 32 H 6.308301 6.642457 6.245161 5.448445 5.466986 33 H 7.912482 7.995487 7.204527 6.226235 5.796922 34 H 7.881626 7.849211 6.797455 5.617675 4.877596 35 H 6.265032 6.318970 5.292167 3.952901 3.253759 36 O 4.709311 4.964519 4.199510 2.886008 2.668751 37 H 4.435950 4.694035 4.040318 2.900927 2.867789 21 22 23 24 25 21 H 0.000000 22 H 2.483299 0.000000 23 H 4.286161 2.479244 0.000000 24 H 4.941149 4.275177 2.445892 0.000000 25 C 5.062485 6.108534 5.625724 3.847636 0.000000 26 C 5.608340 7.074636 6.886458 5.178649 1.394054 27 C 6.415832 7.952698 7.862148 6.244814 2.420608 28 C 6.721969 7.993888 7.787377 6.271669 2.805943 29 C 6.269790 7.150260 6.696494 5.224760 2.423573 30 C 5.439211 6.158646 5.519897 3.891059 1.397405 31 H 5.398020 5.667159 4.731116 3.171418 2.153914 32 H 6.814508 7.454258 6.918557 5.618363 3.401042 33 H 7.545321 8.852398 8.720332 7.281426 3.889468 34 H 7.055865 8.788731 8.842231 7.242777 3.397519 35 H 5.705925 7.334888 7.253136 5.551298 2.141968 36 O 4.861710 6.009954 5.631881 3.911908 2.389465 37 H 4.717591 5.693771 5.311633 3.773888 3.215963 26 27 28 29 30 26 C 0.000000 27 C 1.393392 0.000000 28 C 2.415200 1.389100 0.000000 29 C 2.777595 2.400650 1.392173 0.000000 30 C 2.400289 2.771348 2.410851 1.389024 0.000000 31 H 3.386553 3.855095 3.387200 2.138493 1.083946 32 H 3.861303 3.385720 2.151186 1.083756 2.143488 33 H 3.398496 2.150960 1.083527 2.152338 3.393623 34 H 2.145624 1.083942 2.147689 3.385839 3.855257 35 H 1.080795 2.149611 3.393389 3.858387 3.380290 36 O 2.691090 4.083070 4.967646 4.809135 3.702595 37 H 3.636882 5.026530 5.879304 5.628354 4.433614 31 32 33 34 35 31 H 0.000000 32 H 2.454358 0.000000 33 H 4.280877 2.482311 0.000000 34 H 4.938997 4.285831 2.480112 0.000000 35 H 4.281199 4.942092 4.290065 2.469344 0.000000 36 O 4.102796 5.784802 6.018003 4.684099 2.288589 37 H 4.664803 6.557144 6.937845 5.617280 3.197796 36 37 36 O 0.000000 37 H 0.964208 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174061 -0.228026 0.550591 2 6 0 0.947503 -1.094489 -0.065712 3 6 0 2.348406 -0.653454 0.342545 4 6 0 3.445333 -1.578331 -0.153421 5 6 0 4.868966 -1.105147 0.061006 6 1 0 5.561662 -1.929878 -0.095022 7 1 0 5.092558 -0.312159 -0.660094 8 1 0 5.003815 -0.675052 1.056113 9 8 0 3.205619 -2.633185 -0.700484 10 1 0 2.567416 0.360561 -0.008095 11 1 0 2.428095 -0.600397 1.433838 12 1 0 0.799178 -2.133184 0.239335 13 1 0 0.871792 -1.083245 -1.154412 14 6 0 -1.580792 -0.741058 0.199692 15 6 0 -1.818591 -1.763090 -0.719532 16 6 0 -3.117557 -2.191115 -0.989782 17 6 0 -4.197617 -1.606904 -0.342591 18 6 0 -3.972083 -0.586429 0.578316 19 6 0 -2.678979 -0.157918 0.842513 20 1 0 -2.511725 0.639985 1.555535 21 1 0 -4.806935 -0.120459 1.088661 22 1 0 -5.206798 -1.940870 -0.552370 23 1 0 -3.278597 -2.986761 -1.707706 24 1 0 -0.997288 -2.241772 -1.235466 25 6 0 -0.028628 1.232168 0.105333 26 6 0 0.276677 2.246894 1.011151 27 6 0 0.421071 3.563258 0.577703 28 6 0 0.264213 3.883661 -0.764808 29 6 0 -0.043457 2.876331 -1.675176 30 6 0 -0.190433 1.564706 -1.242249 31 1 0 -0.448801 0.796251 -1.961737 32 1 0 -0.176368 3.113160 -2.724354 33 1 0 0.375270 4.907847 -1.100574 34 1 0 0.656946 4.339120 1.296959 35 1 0 0.399522 2.003820 2.057067 36 8 0 -0.030162 -0.242919 1.985136 37 1 0 -0.353215 -1.094481 2.301640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343444 0.2914172 0.2058976 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8529309041 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.26D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.75D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000840 0.000074 0.000323 Ang= 0.10 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) = -809.336652310 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0042 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 -0.000315100 -0.000413413 0.000169136 2 6 0.000280791 0.000107165 -0.000267440 3 6 -0.000507938 -0.000067945 0.000138068 4 6 0.000019010 -0.000178133 -0.000590918 5 6 -0.000077075 -0.000339387 -0.000185691 6 1 0.000232604 0.000039602 0.000166537 7 1 -0.000160917 0.000015325 0.000145345 8 1 -0.000181839 0.000379835 0.000075122 9 8 0.000251486 0.000064225 0.000137032 10 1 0.000090236 -0.000089687 0.000157138 11 1 0.000209772 0.000129894 0.000064843 12 1 0.000012637 0.000048399 0.000056567 13 1 -0.000014151 -0.000092908 0.000004647 14 6 -0.000217755 -0.000036949 0.000393490 15 6 0.000235085 -0.000056646 -0.000047454 16 6 -0.000121073 0.000053425 -0.000172960 17 6 -0.000037820 -0.000058924 0.000159471 18 6 0.000149086 0.000049780 -0.000051548 19 6 -0.000078325 0.000054308 -0.000267524 20 1 0.000018996 0.000006083 0.000069504 21 1 -0.000039293 -0.000032280 -0.000003619 22 1 0.000000887 0.000010959 -0.000002397 23 1 0.000001941 0.000020799 0.000005475 24 1 -0.000003953 0.000003226 0.000003173 25 6 0.000059561 0.000195064 -0.000109737 26 6 -0.000068914 0.000023834 0.000127713 27 6 0.000011261 -0.000078606 0.000016243 28 6 0.000040189 0.000033171 -0.000047676 29 6 -0.000073543 0.000025512 0.000047228 30 6 0.000035750 -0.000170674 0.000045139 31 1 -0.000018605 0.000049388 -0.000016317 32 1 0.000002201 0.000010563 -0.000013944 33 1 0.000030125 0.000013357 0.000003351 34 1 0.000001582 -0.000002498 -0.000011481 35 1 -0.000003338 0.000023287 -0.000049828 36 8 0.000237569 0.000271865 -0.000141872 37 1 -0.000001129 -0.000011016 -0.000004816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590918 RMS 0.000151388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377994 RMS 0.000084964 Search for a local minimum. Step number 29 out of a maximum of 205 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 28 29 DE= 2.09D-05 DEPred=-9.51D-06 R=-2.20D+00 Trust test=-2.20D+00 RLast= 5.40D-01 DXMaxT set to 2.87D-01 ITU= -1 1 0 1 1 0 0 -1 1 -1 1 -1 1 1 1 0 0 0 -1 0 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00031 0.00145 0.00194 0.00263 0.00347 Eigenvalues --- 0.00450 0.00662 0.01501 0.01723 0.01994 Eigenvalues --- 0.02071 0.02156 0.02170 0.02183 0.02186 Eigenvalues --- 0.02196 0.02200 0.02205 0.02210 0.02213 Eigenvalues --- 0.02221 0.02229 0.02242 0.02302 0.02591 Eigenvalues --- 0.02798 0.03730 0.03786 0.04821 0.05272 Eigenvalues --- 0.05511 0.06778 0.07410 0.08176 0.08519 Eigenvalues --- 0.09869 0.10091 0.12407 0.13104 0.15447 Eigenvalues --- 0.15928 0.15935 0.15985 0.15999 0.15999 Eigenvalues --- 0.16001 0.16001 0.16009 0.16032 0.16056 Eigenvalues --- 0.16232 0.16572 0.16774 0.17272 0.18546 Eigenvalues --- 0.21096 0.21987 0.22005 0.22011 0.22041 Eigenvalues --- 0.23150 0.23707 0.24117 0.24668 0.25033 Eigenvalues --- 0.25823 0.26957 0.28289 0.29843 0.30518 Eigenvalues --- 0.31129 0.31958 0.33457 0.34212 0.34310 Eigenvalues --- 0.34452 0.34515 0.34780 0.34986 0.35131 Eigenvalues --- 0.35470 0.35511 0.35518 0.35546 0.35554 Eigenvalues --- 0.35564 0.35573 0.35582 0.36091 0.36505 Eigenvalues --- 0.41719 0.42390 0.42774 0.43077 0.43367 Eigenvalues --- 0.46282 0.46725 0.46836 0.46950 0.47063 Eigenvalues --- 0.47241 0.47577 0.52688 0.54923 0.99144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.28513579D-05. 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. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38901 0.61099 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05902458 RMS(Int)= 0.00556886 Iteration 2 RMS(Cart)= 0.00607905 RMS(Int)= 0.00003686 Iteration 3 RMS(Cart)= 0.00005039 RMS(Int)= 0.00000206 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92052 -0.00010 -0.00035 -0.00023 -0.00058 2.91994 R2 2.90626 0.00005 -0.00005 -0.00002 -0.00007 2.90620 R3 2.89786 -0.00009 -0.00014 -0.00014 -0.00028 2.89758 R4 2.72465 0.00038 0.00068 0.00053 0.00121 2.72585 R5 2.88065 -0.00007 -0.00018 -0.00016 -0.00034 2.88031 R6 2.06486 0.00005 0.00038 0.00015 0.00052 2.06538 R7 2.06242 0.00008 -0.00026 -0.00001 -0.00028 2.06215 R8 2.86879 -0.00025 -0.00006 -0.00023 -0.00028 2.86851 R9 2.06935 0.00008 0.00052 0.00021 0.00073 2.07008 R10 2.07017 0.00019 -0.00045 -0.00000 -0.00046 2.06971 R11 2.86380 -0.00008 0.00004 -0.00003 0.00001 2.86381 R12 2.29075 -0.00013 -0.00000 -0.00002 -0.00002 2.29073 R13 2.05655 0.00016 0.00002 0.00011 0.00013 2.05668 R14 2.06906 -0.00005 -0.00104 -0.00041 -0.00145 2.06761 R15 2.06439 0.00000 0.00102 0.00036 0.00139 2.06578 R16 2.63620 -0.00017 -0.00019 -0.00013 -0.00032 2.63588 R17 2.64513 0.00020 0.00025 0.00016 0.00041 2.64554 R18 2.63449 0.00014 0.00016 0.00008 0.00024 2.63474 R19 2.04393 0.00000 0.00002 0.00001 0.00003 2.04396 R20 2.62304 -0.00009 -0.00015 -0.00005 -0.00020 2.62284 R21 2.04789 -0.00000 -0.00000 -0.00000 -0.00000 2.04789 R22 2.63229 0.00007 0.00014 0.00004 0.00018 2.63247 R23 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 R24 2.62226 -0.00006 -0.00013 -0.00003 -0.00016 2.62210 R25 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R26 2.04669 -0.00002 -0.00002 -0.00001 -0.00004 2.04665 R27 2.63438 -0.00008 -0.00006 -0.00006 -0.00012 2.63426 R28 2.64071 0.00008 0.00011 0.00007 0.00018 2.64089 R29 2.63313 0.00005 0.00005 0.00003 0.00009 2.63321 R30 2.04241 0.00003 0.00001 0.00003 0.00004 2.04244 R31 2.62502 -0.00005 -0.00006 -0.00003 -0.00009 2.62493 R32 2.04835 0.00001 0.00001 0.00001 0.00001 2.04837 R33 2.63082 0.00007 0.00006 0.00005 0.00011 2.63094 R34 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R35 2.62487 -0.00004 -0.00008 -0.00004 -0.00011 2.62476 R36 2.04800 -0.00001 -0.00002 -0.00002 -0.00003 2.04797 R37 2.04836 0.00001 -0.00002 0.00000 -0.00001 2.04835 R38 1.82209 -0.00001 -0.00002 -0.00003 -0.00006 1.82203 A1 1.96686 -0.00001 -0.00008 -0.00000 -0.00008 1.96678 A2 1.92755 -0.00003 -0.00007 -0.00008 -0.00015 1.92741 A3 1.89499 0.00002 0.00007 -0.00004 0.00003 1.89502 A4 1.91574 0.00007 0.00027 0.00029 0.00056 1.91630 A5 1.89110 -0.00001 -0.00010 -0.00008 -0.00018 1.89092 A6 1.86425 -0.00005 -0.00009 -0.00010 -0.00020 1.86406 A7 1.98004 0.00026 0.00048 0.00050 0.00098 1.98102 A8 1.89981 -0.00004 -0.00064 -0.00023 -0.00087 1.89894 A9 1.91950 -0.00009 0.00048 0.00010 0.00058 1.92007 A10 1.90182 -0.00011 0.00061 -0.00007 0.00054 1.90236 A11 1.90491 -0.00009 -0.00065 -0.00027 -0.00092 1.90399 A12 1.85341 0.00005 -0.00032 -0.00007 -0.00039 1.85302 A13 1.98262 0.00018 -0.00023 0.00007 -0.00016 1.98246 A14 1.94545 0.00008 -0.00207 -0.00031 -0.00238 1.94308 A15 1.92587 0.00005 0.00258 0.00097 0.00355 1.92942 A16 1.89128 -0.00018 -0.00461 -0.00171 -0.00632 1.88496 A17 1.87800 -0.00016 0.00454 0.00102 0.00556 1.88356 A18 1.83339 0.00001 -0.00010 -0.00005 -0.00015 1.83324 A19 2.02899 0.00004 0.00010 0.00006 0.00016 2.02915 A20 2.13495 0.00027 -0.00018 0.00018 0.00001 2.13495 A21 2.11920 -0.00030 0.00010 -0.00023 -0.00013 2.11907 A22 1.91881 0.00033 0.00014 0.00038 0.00050 1.91931 A23 1.90159 -0.00003 0.01005 0.00370 0.01375 1.91534 A24 1.94741 -0.00031 -0.00990 -0.00396 -0.01387 1.93355 A25 1.90123 -0.00013 0.00597 0.00197 0.00793 1.90916 A26 1.92878 -0.00017 -0.00606 -0.00262 -0.00869 1.92009 A27 1.86458 0.00032 0.00022 0.00079 0.00102 1.86560 A28 2.15395 0.00014 0.00011 0.00017 0.00029 2.15424 A29 2.06448 -0.00015 -0.00015 -0.00023 -0.00037 2.06411 A30 2.06473 0.00001 0.00003 0.00005 0.00008 2.06481 A31 2.10772 -0.00002 -0.00005 -0.00007 -0.00012 2.10761 A32 2.10496 0.00002 0.00008 0.00000 0.00008 2.10504 A33 2.07050 0.00001 -0.00003 0.00007 0.00004 2.07054 A34 2.10064 0.00002 0.00003 0.00004 0.00006 2.10071 A35 2.08552 -0.00001 -0.00007 -0.00002 -0.00009 2.08544 A36 2.09702 -0.00001 0.00004 -0.00002 0.00002 2.09704 A37 2.08359 0.00003 0.00005 0.00005 0.00010 2.08368 A38 2.09987 -0.00001 0.00002 -0.00003 -0.00000 2.09987 A39 2.09973 -0.00002 -0.00007 -0.00003 -0.00010 2.09963 A40 2.09785 -0.00005 -0.00005 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2.09675 0.00000 0.00000 0.00001 0.00001 2.09677 A60 2.08875 0.00001 0.00002 0.00002 0.00004 2.08879 A61 2.10950 0.00000 -0.00001 0.00001 -0.00000 2.10950 A62 2.09323 -0.00005 -0.00011 -0.00013 -0.00024 2.09300 A63 2.08034 0.00005 0.00012 0.00012 0.00024 2.08058 A64 1.87788 -0.00001 -0.00020 -0.00004 -0.00024 1.87764 D1 -3.07842 0.00002 -0.00090 -0.00030 -0.00121 -3.07962 D2 -0.95792 0.00002 -0.00027 -0.00022 -0.00049 -0.95841 D3 1.06587 0.00001 -0.00075 -0.00038 -0.00113 1.06474 D4 1.05520 -0.00005 -0.00114 -0.00062 -0.00176 1.05344 D5 -3.10749 -0.00005 -0.00050 -0.00054 -0.00104 -3.10853 D6 -1.08369 -0.00006 -0.00099 -0.00069 -0.00168 -1.08538 D7 -0.98338 0.00001 -0.00103 -0.00043 -0.00146 -0.98485 D8 1.13711 0.00002 -0.00039 -0.00035 -0.00074 1.13637 D9 -3.12228 0.00001 -0.00088 -0.00050 -0.00138 -3.12366 D10 -0.14301 0.00000 -0.00176 -0.00001 -0.00177 -0.14478 D11 2.99119 -0.00001 -0.00162 -0.00050 -0.00211 2.98907 D12 2.01312 0.00002 -0.00171 0.00011 -0.00161 2.01152 D13 -1.13586 0.00000 -0.00157 -0.00039 -0.00195 -1.13781 D14 -2.24029 -0.00001 -0.00173 0.00010 -0.00164 -2.24193 D15 0.89391 -0.00003 -0.00159 -0.00039 -0.00198 0.89193 D16 -1.99039 0.00003 -0.00032 0.00055 0.00023 -1.99016 D17 1.13953 -0.00000 -0.00070 -0.00008 -0.00078 1.13875 D18 2.11379 0.00001 -0.00036 0.00041 0.00005 2.11383 D19 -1.03947 -0.00002 -0.00074 -0.00023 -0.00096 -1.04044 D20 0.06716 0.00001 -0.00033 0.00040 0.00007 0.06723 D21 -3.08610 -0.00002 -0.00071 -0.00023 -0.00094 -3.08704 D22 -1.32782 -0.00002 -0.00181 -0.00366 -0.00547 -1.33329 D23 0.81375 -0.00002 -0.00193 -0.00374 -0.00566 0.80808 D24 2.87657 0.00003 -0.00171 -0.00350 -0.00521 2.87136 D25 3.04673 0.00000 0.00978 0.00363 0.01342 3.06015 D26 -1.09385 -0.00004 0.00195 0.00119 0.00314 -1.09071 D27 0.93622 0.00005 0.00216 0.00155 0.00371 0.93992 D28 0.92736 -0.00004 0.00984 0.00364 0.01349 0.94085 D29 3.06996 -0.00008 0.00201 0.00120 0.00321 3.07317 D30 -1.18316 0.00001 0.00222 0.00156 0.00378 -1.17938 D31 -1.08951 0.00000 0.01025 0.00391 0.01416 -1.07535 D32 1.05309 -0.00004 0.00241 0.00146 0.00387 1.05697 D33 3.08316 0.00005 0.00262 0.00182 0.00444 3.08760 D34 3.00753 0.00007 0.05792 0.02004 0.07796 3.08549 D35 -0.12457 0.00002 0.05386 0.01826 0.07213 -0.05244 D36 0.83539 -0.00002 0.06421 0.02169 0.08590 0.92129 D37 -2.29671 -0.00007 0.06016 0.01991 0.08006 -2.21665 D38 -1.13848 0.00014 0.06435 0.02206 0.08641 -1.05207 D39 2.01261 0.00009 0.06030 0.02028 0.08058 2.09319 D40 2.89509 -0.00006 0.10857 0.03915 0.14772 3.04281 D41 -1.30577 -0.00004 0.12224 0.04403 0.16628 -1.13948 D42 0.74874 0.00014 0.12281 0.04496 0.16777 0.91651 D43 -0.25590 -0.00000 0.11258 0.04092 0.15350 -0.10240 D44 1.82643 0.00001 0.12626 0.04580 0.17206 1.99849 D45 -2.40225 0.00020 0.12683 0.04673 0.17355 -2.22871 D46 3.13439 -0.00003 -0.00000 -0.00069 -0.00069 3.13369 D47 -0.00420 -0.00000 -0.00022 -0.00058 -0.00079 -0.00500 D48 0.00019 -0.00001 -0.00015 -0.00020 -0.00035 -0.00016 D49 -3.13840 0.00001 -0.00036 -0.00009 -0.00045 -3.13885 D50 -3.13042 0.00001 -0.00012 0.00040 0.00029 -3.13014 D51 0.01196 0.00001 -0.00004 0.00043 0.00039 0.01235 D52 0.00416 -0.00001 0.00003 -0.00006 -0.00004 0.00412 D53 -3.13664 -0.00001 0.00010 -0.00003 0.00007 -3.13657 D54 -0.00333 0.00002 0.00017 0.00036 0.00052 -0.00281 D55 3.14159 0.00002 0.00012 0.00028 0.00039 -3.14121 D56 3.13532 0.00000 0.00037 0.00024 0.00062 3.13594 D57 -0.00295 -0.00000 0.00033 0.00016 0.00049 -0.00246 D58 0.00213 -0.00002 -0.00005 -0.00025 -0.00030 0.00183 D59 -3.14042 -0.00001 0.00001 -0.00011 -0.00010 -3.14051 D60 3.14037 -0.00002 -0.00000 -0.00016 -0.00017 3.14021 D61 -0.00217 -0.00000 0.00006 -0.00003 0.00003 -0.00214 D62 0.00219 0.00000 -0.00007 -0.00002 -0.00009 0.00210 D63 3.13908 -0.00001 -0.00029 -0.00017 -0.00046 3.13862 D64 -3.13845 -0.00001 -0.00013 -0.00015 -0.00029 -3.13874 D65 -0.00156 -0.00002 -0.00035 -0.00031 -0.00066 -0.00223 D66 -0.00540 0.00001 0.00009 0.00017 0.00026 -0.00514 D67 3.13539 0.00001 0.00001 0.00014 0.00015 3.13555 D68 3.14088 0.00002 0.00031 0.00033 0.00063 3.14151 D69 -0.00151 0.00002 0.00023 0.00030 0.00053 -0.00098 D70 3.12641 -0.00003 -0.00031 -0.00061 -0.00092 3.12550 D71 -0.01685 -0.00004 -0.00051 -0.00081 -0.00132 -0.01817 D72 -0.00364 -0.00000 0.00006 0.00002 0.00008 -0.00356 D73 3.13629 -0.00001 -0.00014 -0.00018 -0.00032 3.13597 D74 -3.12396 0.00002 0.00031 0.00049 0.00080 -3.12317 D75 0.03398 0.00003 0.00019 0.00062 0.00081 0.03479 D76 0.00632 -0.00001 -0.00006 -0.00013 -0.00018 0.00614 D77 -3.11892 0.00001 -0.00018 0.00001 -0.00017 -3.11909 D78 -0.00125 0.00000 -0.00006 0.00004 -0.00002 -0.00127 D79 3.13980 -0.00000 -0.00004 -0.00007 -0.00011 3.13969 D80 -3.14116 0.00002 0.00014 0.00024 0.00039 -3.14078 D81 -0.00011 0.00001 0.00016 0.00013 0.00030 0.00018 D82 0.00353 0.00000 0.00004 0.00001 0.00005 0.00358 D83 3.14001 0.00000 0.00018 0.00010 0.00027 3.14028 D84 -3.13752 0.00001 0.00002 0.00012 0.00014 -3.13738 D85 -0.00104 0.00001 0.00016 0.00021 0.00036 -0.00067 D86 -0.00087 -0.00001 -0.00003 -0.00012 -0.00015 -0.00101 D87 3.13317 -0.00001 0.00005 -0.00005 -0.00000 3.13317 D88 -3.13735 -0.00001 -0.00017 -0.00020 -0.00037 -3.13772 D89 -0.00332 -0.00001 -0.00009 -0.00014 -0.00023 -0.00355 D90 -0.00412 0.00001 0.00004 0.00018 0.00022 -0.00390 D91 3.12125 -0.00000 0.00016 0.00004 0.00020 3.12145 D92 -3.13819 0.00001 -0.00004 0.00011 0.00007 -3.13811 D93 -0.01282 -0.00000 0.00008 -0.00003 0.00005 -0.01277 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.479527 0.001800 NO RMS Displacement 0.059847 0.001200 NO Predicted change in Energy=-3.716273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016710 0.019988 0.002584 2 6 0 0.004125 0.048699 1.547433 3 6 0 1.396758 0.043333 2.166874 4 6 0 1.389814 0.184553 3.678225 5 6 0 2.738818 0.110810 4.364799 6 1 0 2.627579 0.322698 5.426510 7 1 0 3.164565 -0.888909 4.236620 8 1 0 3.442405 0.815820 3.914312 9 8 0 0.367371 0.343745 4.309652 10 1 0 1.941348 -0.873170 1.915025 11 1 0 2.003733 0.856752 1.755188 12 1 0 -0.529202 0.943305 1.878777 13 1 0 -0.560895 -0.801916 1.932157 14 6 0 -1.393413 0.113694 -0.603953 15 6 0 -2.562155 0.045588 0.154339 16 6 0 -3.813078 0.146262 -0.453088 17 6 0 -3.914163 0.319759 -1.826433 18 6 0 -2.753650 0.390309 -2.593767 19 6 0 -1.509493 0.285292 -1.988499 20 1 0 -0.611417 0.335359 -2.591769 21 1 0 -2.819236 0.522838 -3.667403 22 1 0 -4.886675 0.398903 -2.297549 23 1 0 -4.707773 0.091007 0.155900 24 1 0 -2.515832 -0.083888 1.227178 25 6 0 0.716571 -1.246946 -0.503567 26 6 0 1.920840 -1.188387 -1.203218 27 6 0 2.546038 -2.356186 -1.635702 28 6 0 1.978613 -3.596837 -1.374399 29 6 0 0.774563 -3.663525 -0.678609 30 6 0 0.150094 -2.499131 -0.250301 31 1 0 -0.796305 -2.568429 0.273579 32 1 0 0.316543 -4.624298 -0.474592 33 1 0 2.465110 -4.504138 -1.712275 34 1 0 3.481179 -2.290779 -2.179926 35 1 0 2.366872 -0.225911 -1.410232 36 8 0 0.790235 1.141379 -0.471582 37 1 0 0.245251 1.931291 -0.378472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545167 0.000000 3 C 2.566949 1.524193 0.000000 4 C 3.927191 2.545362 1.517950 0.000000 5 C 5.142668 3.926825 2.576151 1.515465 0.000000 6 H 6.027208 4.690930 3.495453 2.146543 1.088348 7 H 5.353704 4.254318 2.877163 2.147992 1.094133 8 H 5.260261 4.244097 2.799097 2.160408 1.093165 9 O 4.333430 2.801580 2.396118 1.212201 2.383498 10 H 2.856465 2.176649 1.095438 2.128813 2.757819 11 H 2.778498 2.166690 1.095241 2.127633 2.811912 12 H 2.161165 1.092953 2.145290 2.737944 4.189667 13 H 2.175410 1.091240 2.145214 2.797702 4.199871 14 C 1.537894 2.566281 3.932873 5.107683 6.462495 15 C 2.583453 2.920019 4.441091 5.296710 6.769973 16 C 3.858868 4.310759 5.832426 6.643742 8.132690 17 C 4.345910 5.177782 6.650473 7.645372 9.090499 18 C 3.814849 4.987139 6.325344 7.519875 8.869440 19 C 2.522716 3.853548 5.076610 6.366152 7.644801 20 H 2.687875 4.194527 5.173271 6.583350 7.724528 21 H 4.665217 5.949007 7.214105 8.472826 9.776400 22 H 5.429307 6.231087 7.716154 8.668918 10.130055 23 H 4.727503 4.913261 6.427409 7.042449 8.553768 24 H 2.814994 2.543683 4.025863 4.618849 6.123228 25 C 1.533335 2.528414 3.042816 4.470999 5.443709 26 C 2.557311 3.573551 3.626199 5.098573 5.775796 27 C 3.837666 4.730449 4.640918 6.002502 6.490704 28 C 4.338960 5.072045 5.111752 6.338344 6.874805 29 C 3.821863 4.396526 4.714308 5.845361 6.598474 30 C 2.535291 3.121633 3.723041 4.916542 5.900206 31 H 2.726598 3.018733 3.900691 4.893837 6.034359 32 H 4.678353 5.101283 5.470922 6.443822 7.190852 33 H 5.422464 6.116410 6.071958 7.224789 7.635672 34 H 4.701652 5.608589 5.356077 6.694700 7.010859 35 H 2.753139 3.795493 3.716087 5.197646 5.796784 36 O 1.442460 2.426590 2.921476 4.300687 5.315038 37 H 1.962272 2.703961 3.371815 4.562664 5.659562 6 7 8 9 10 6 H 0.000000 7 H 1.781063 0.000000 8 H 1.787135 1.757037 0.000000 9 O 2.521181 3.057624 3.136077 0.000000 10 H 3.772471 2.624179 3.017119 3.113282 0.000000 11 H 3.762048 3.248441 2.594854 3.076710 1.738410 12 H 4.789240 4.749774 4.464674 2.659411 3.066678 13 H 4.862265 4.381458 4.751043 2.797623 2.503316 14 C 7.251106 6.723952 6.655286 5.224634 4.294157 15 C 7.403101 7.094619 7.126386 5.092901 4.921958 16 C 8.722549 8.470682 8.494971 6.340256 6.305602 17 C 9.767271 9.398398 9.344588 7.482222 7.050432 18 C 9.658521 9.127752 8.995957 7.576287 6.630881 19 C 8.491120 7.872590 7.723078 6.572118 5.337400 20 H 8.647777 7.898340 7.680716 6.970488 5.318679 21 H 10.602221 10.013615 9.837499 8.591853 7.468299 22 H 10.776404 10.448746 10.398779 8.441750 8.123167 23 H 9.035507 8.921111 9.004244 6.563125 6.945140 24 H 6.652396 6.478558 6.597784 4.242331 4.578488 25 C 6.425071 5.346984 5.585949 5.081271 2.736672 26 C 6.836385 5.588236 5.702729 5.928949 3.134202 27 C 7.553669 6.084377 6.455056 6.883564 3.895208 28 C 7.876311 6.342152 7.041640 7.101600 4.270838 29 C 7.523039 6.129444 6.948153 6.411455 3.984270 30 C 6.806382 5.640241 6.258771 5.377948 3.246687 31 H 6.828930 5.849357 6.532590 5.111241 3.614276 32 H 8.039692 6.652809 7.656916 6.897320 4.735105 33 H 8.618990 6.996318 7.804840 8.010373 5.159027 34 H 8.088063 6.575526 6.840482 7.664929 4.598838 35 H 6.863671 5.741326 5.531071 6.086015 3.414286 36 O 6.231658 5.650370 5.135763 4.865719 3.328567 37 H 6.477720 6.146136 5.467546 4.951133 4.000233 11 12 13 14 15 11 H 0.000000 12 H 2.537425 0.000000 13 H 3.059381 1.746325 0.000000 14 C 4.202176 2.756640 2.821929 0.000000 15 C 4.905918 2.812913 2.807836 1.394849 0.000000 16 C 6.262314 4.105694 4.143083 2.424582 1.394243 17 C 6.938146 5.057208 5.160384 2.809110 2.413826 18 C 6.462482 5.025696 5.168517 2.426133 2.776255 19 C 5.165706 4.043486 4.177727 1.399960 2.399440 20 H 5.099696 4.512443 4.664960 2.147572 3.380896 21 H 7.264779 6.015078 6.181436 3.403688 3.859997 22 H 8.006998 6.060169 6.168043 3.892619 3.397055 23 H 6.941786 4.599475 4.598804 3.400422 2.146099 24 H 4.646512 2.329465 2.198713 2.156828 1.081616 25 C 3.344294 3.467667 2.786167 2.512659 3.585182 26 C 3.597448 4.477222 4.017331 3.610929 4.843852 27 C 4.702680 5.717981 4.979800 4.762782 5.921689 28 C 5.443289 6.122515 5.019363 5.072691 6.018545 29 C 5.278932 5.427975 4.097359 4.355810 5.058163 30 C 4.326651 4.104240 2.854675 3.055214 3.741072 31 H 4.665537 3.870437 2.434516 2.884508 3.156823 32 H 6.153083 6.103428 4.601406 5.038775 5.521802 33 H 6.401195 7.178871 6.012075 6.118901 7.032613 34 H 5.251182 6.558622 5.955191 5.659225 6.886892 35 H 3.365102 4.535625 4.480532 3.860720 5.178504 36 O 2.551880 2.702653 3.373412 2.417018 3.582045 37 H 2.966377 2.582840 3.668691 2.457585 3.423637 16 17 18 19 20 16 C 0.000000 17 C 1.387947 0.000000 18 C 2.400928 1.393043 0.000000 19 C 2.771880 2.410371 1.387553 0.000000 20 H 3.854912 3.390297 2.142938 1.083043 0.000000 21 H 3.385462 2.151576 1.083771 2.142562 2.463047 22 H 2.149063 1.083509 2.153512 3.393195 4.285840 23 H 1.083696 2.147508 3.386569 3.855540 4.938575 24 H 2.135208 3.382721 3.857596 3.389630 4.287998 25 C 4.739335 5.064409 4.369437 3.083527 2.937317 26 C 5.934796 6.058892 5.126087 3.815178 3.265303 27 C 6.935357 6.995088 6.045479 4.852752 4.257699 28 C 6.957248 7.090055 6.307021 5.254991 4.863375 29 C 5.967561 6.258451 5.705233 4.746143 4.644588 30 C 4.769272 5.191196 4.719366 3.678120 3.754557 31 H 4.122925 4.740540 4.561470 3.710708 4.083673 32 H 6.309712 6.646055 6.250062 5.452558 5.471905 33 H 7.913748 7.998633 7.208890 6.229960 5.801660 34 H 7.882089 7.850538 6.799455 5.619572 4.880118 35 H 6.264696 6.318416 5.291524 3.952458 3.252885 36 O 4.709680 4.964075 4.198439 2.884904 2.666363 37 H 4.434178 4.689814 4.034299 2.894932 2.859994 21 22 23 24 25 21 H 0.000000 22 H 2.483176 0.000000 23 H 4.286105 2.479157 0.000000 24 H 4.941366 4.275241 2.445982 0.000000 25 C 5.063983 6.109301 5.625702 3.846637 0.000000 26 C 5.609708 7.075260 6.886404 5.177916 1.393989 27 C 6.418937 7.954481 7.862338 6.243553 2.420556 28 C 6.726734 7.996895 7.787796 6.269694 2.805902 29 C 6.274864 7.153593 6.696933 5.222310 2.423604 30 C 5.442958 6.161076 5.520206 3.888895 1.397500 31 H 5.401807 5.669822 4.731387 3.168449 2.153850 32 H 6.820569 7.458498 6.919203 5.615487 3.401083 33 H 7.550982 8.856133 8.720991 7.279339 3.889430 34 H 7.058630 8.790290 8.842393 7.241745 3.397473 35 H 5.705362 7.334280 7.252848 5.551297 2.141972 36 O 4.860467 6.009386 5.632504 3.913712 2.389674 37 H 4.710827 5.689265 5.310805 3.776591 3.215428 26 27 28 29 30 26 C 0.000000 27 C 1.393437 0.000000 28 C 2.415217 1.389052 0.000000 29 C 2.777674 2.400685 1.392232 0.000000 30 C 2.400342 2.771339 2.410817 1.388965 0.000000 31 H 3.386492 3.855082 3.387275 2.138580 1.083939 32 H 3.861366 3.385728 2.151233 1.083738 2.143442 33 H 3.398466 2.150840 1.083528 2.152451 3.393629 34 H 2.145665 1.083949 2.147642 3.385876 3.855255 35 H 1.080814 2.149653 3.393401 3.858485 3.380395 36 O 2.690980 4.083011 4.967697 4.809387 3.702979 37 H 3.635959 5.025605 5.878487 5.627807 4.433296 31 32 33 34 35 31 H 0.000000 32 H 2.454544 0.000000 33 H 4.281053 2.482466 0.000000 34 H 4.938992 4.285836 2.479930 0.000000 35 H 4.281156 4.942173 4.290000 2.469369 0.000000 36 O 4.103053 5.785103 6.018005 4.683943 2.288303 37 H 4.664492 6.556680 6.936969 5.616256 3.196768 36 37 36 O 0.000000 37 H 0.964177 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174207 -0.227026 0.551731 2 6 0 0.946985 -1.094353 -0.063260 3 6 0 2.348525 -0.651763 0.340426 4 6 0 3.445577 -1.568066 -0.170495 5 6 0 4.868655 -1.143643 0.131743 6 1 0 5.563451 -1.917178 -0.189823 7 1 0 5.095444 -0.210766 -0.393076 8 1 0 4.996207 -0.946534 1.199399 9 8 0 3.206788 -2.582401 -0.789797 10 1 0 2.563141 0.362791 -0.012568 11 1 0 2.435369 -0.597535 1.430871 12 1 0 0.798891 -2.132269 0.245520 13 1 0 0.870113 -1.087200 -1.151766 14 6 0 -1.580929 -0.741679 0.203331 15 6 0 -1.819461 -1.764609 -0.714447 16 6 0 -3.118676 -2.194313 -0.981485 17 6 0 -4.197952 -1.610427 -0.332920 18 6 0 -3.971714 -0.588687 0.586554 19 6 0 -2.678553 -0.158863 0.847875 20 1 0 -2.510260 0.639813 1.559756 21 1 0 -4.806213 -0.122783 1.097538 22 1 0 -5.207215 -1.945653 -0.540298 23 1 0 -3.280322 -2.990976 -1.698142 24 1 0 -0.998753 -2.242736 -1.231871 25 6 0 -0.029222 1.232057 0.103210 26 6 0 0.276707 2.248808 1.006444 27 6 0 0.421729 3.564045 0.569652 28 6 0 0.264899 3.881170 -0.773591 29 6 0 -0.043457 2.871732 -1.681480 30 6 0 -0.190935 1.561309 -1.245289 31 1 0 -0.449634 0.790991 -1.962651 32 1 0 -0.176353 3.106034 -2.731208 33 1 0 0.376724 4.904462 -1.111826 34 1 0 0.657996 4.341608 1.286952 35 1 0 0.399198 2.008386 2.053035 36 8 0 -0.029195 -0.238485 1.986837 37 1 0 -0.356359 -1.087505 2.305843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4346132 0.2909334 0.2061664 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8710171287 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.71D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000658 -0.000029 0.000034 Ang= -0.08 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) = -809.336675228 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0042 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 -0.000127861 -0.000192029 0.000085308 2 6 0.000139217 0.000046751 -0.000087866 3 6 -0.000132031 -0.000009960 0.000014362 4 6 0.000019020 -0.000016092 -0.000023945 5 6 0.000012774 -0.000028869 -0.000039478 6 1 0.000017051 0.000003373 0.000010001 7 1 -0.000016796 -0.000003727 0.000015603 8 1 -0.000005671 0.000019194 0.000007357 9 8 -0.000017077 0.000018817 0.000007918 10 1 0.000037575 0.000000727 0.000023306 11 1 0.000021988 0.000019985 -0.000002953 12 1 -0.000001713 -0.000001107 0.000024818 13 1 -0.000019413 -0.000027787 -0.000005490 14 6 -0.000099498 0.000008165 0.000189941 15 6 0.000114592 -0.000045898 -0.000021229 16 6 -0.000062195 0.000025517 -0.000087807 17 6 -0.000021928 -0.000023137 0.000084290 18 6 0.000079188 0.000015454 -0.000023209 19 6 -0.000044515 0.000021081 -0.000136789 20 1 0.000008993 0.000003121 0.000035587 21 1 -0.000019339 -0.000013046 -0.000000693 22 1 -0.000000242 0.000003738 -0.000001069 23 1 0.000000888 0.000008932 0.000003380 24 1 -0.000003631 0.000006802 0.000001158 25 6 0.000029584 0.000086732 -0.000047868 26 6 -0.000034501 0.000016326 0.000053797 27 6 0.000006876 -0.000038095 0.000006270 28 6 0.000021110 0.000014561 -0.000022332 29 6 -0.000033453 0.000012833 0.000020231 30 6 0.000016539 -0.000080448 0.000019440 31 1 -0.000008345 0.000022215 -0.000008515 32 1 0.000000893 0.000003812 -0.000007200 33 1 0.000012924 0.000005514 0.000000849 34 1 0.000000416 -0.000000764 -0.000005081 35 1 -0.000001191 0.000007266 -0.000022078 36 8 0.000112488 0.000113869 -0.000065886 37 1 -0.000002717 -0.000003826 0.000005872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192029 RMS 0.000050973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164555 RMS 0.000023197 Search for a local minimum. Step number 30 out of a maximum of 205 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 15 16 18 19 21 22 23 24 25 26 27 28 29 30 DE= -2.29D-05 DEPred=-3.72D-05 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 4.8261D-01 1.3461D+00 Trust test= 6.17D-01 RLast= 4.49D-01 DXMaxT set to 4.83D-01 ITU= 1 -1 1 0 1 1 0 0 -1 1 -1 1 -1 1 1 1 0 0 0 -1 ITU= 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00034 0.00156 0.00190 0.00248 0.00340 Eigenvalues --- 0.00443 0.00654 0.01501 0.01708 0.01988 Eigenvalues --- 0.02074 0.02151 0.02170 0.02179 0.02187 Eigenvalues --- 0.02197 0.02203 0.02205 0.02210 0.02211 Eigenvalues --- 0.02220 0.02225 0.02252 0.02299 0.02459 Eigenvalues --- 0.02794 0.03740 0.03779 0.04813 0.05263 Eigenvalues --- 0.05490 0.06509 0.07185 0.08132 0.08476 Eigenvalues --- 0.09420 0.10095 0.12293 0.13162 0.15436 Eigenvalues --- 0.15853 0.15935 0.15983 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16007 0.16018 0.16034 Eigenvalues --- 0.16107 0.16300 0.16612 0.17125 0.18552 Eigenvalues --- 0.21336 0.21949 0.21998 0.22009 0.22024 Eigenvalues --- 0.22344 0.23413 0.23828 0.24598 0.24998 Eigenvalues --- 0.25366 0.26410 0.28181 0.29871 0.30264 Eigenvalues --- 0.30958 0.31973 0.32868 0.34199 0.34251 Eigenvalues --- 0.34310 0.34465 0.34749 0.34818 0.35051 Eigenvalues --- 0.35471 0.35512 0.35518 0.35545 0.35554 Eigenvalues --- 0.35563 0.35574 0.35582 0.36078 0.36211 Eigenvalues --- 0.39489 0.42382 0.42415 0.43094 0.43477 Eigenvalues --- 0.45555 0.46342 0.46836 0.46840 0.46997 Eigenvalues --- 0.47092 0.47438 0.47586 0.54884 0.99150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.53208173D-06. 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.73150 0.06969 -1.62010 -0.33090 1.14981 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00719066 RMS(Int)= 0.00008146 Iteration 2 RMS(Cart)= 0.00008578 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91994 -0.00005 -0.00029 -0.00005 -0.00033 2.91961 R2 2.90620 0.00003 0.00004 -0.00002 0.00002 2.90622 R3 2.89758 -0.00003 -0.00014 -0.00002 -0.00016 2.89743 R4 2.72585 0.00016 0.00045 0.00017 0.00061 2.72647 R5 2.88031 -0.00006 -0.00018 -0.00010 -0.00028 2.88003 R6 2.06538 0.00001 0.00013 -0.00002 0.00012 2.06550 R7 2.06215 0.00003 0.00004 0.00001 0.00006 2.06220 R8 2.86851 -0.00002 -0.00018 0.00002 -0.00015 2.86836 R9 2.07008 0.00001 0.00015 -0.00002 0.00013 2.07021 R10 2.06971 0.00003 0.00007 -0.00002 0.00005 2.06976 R11 2.86381 0.00000 -0.00008 0.00012 0.00004 2.86386 R12 2.29073 0.00002 -0.00002 0.00005 0.00003 2.29075 R13 2.05668 0.00001 0.00011 -0.00004 0.00006 2.05674 R14 2.06761 -0.00001 -0.00020 -0.00002 -0.00023 2.06739 R15 2.06578 0.00001 0.00017 0.00003 0.00020 2.06598 R16 2.63588 -0.00008 -0.00021 -0.00005 -0.00025 2.63563 R17 2.64554 0.00010 0.00020 0.00009 0.00029 2.64583 R18 2.63474 0.00007 0.00014 0.00006 0.00020 2.63494 R19 2.04396 -0.00000 0.00002 -0.00000 0.00001 2.04397 R20 2.62284 -0.00005 -0.00010 -0.00007 -0.00017 2.62267 R21 2.04789 0.00000 -0.00000 0.00000 -0.00000 2.04789 R22 2.63247 0.00004 0.00009 0.00006 0.00015 2.63262 R23 2.04754 0.00000 0.00000 0.00000 0.00001 2.04754 R24 2.62210 -0.00003 -0.00008 -0.00006 -0.00014 2.62196 R25 2.04803 0.00000 0.00000 -0.00001 -0.00000 2.04803 R26 2.04665 -0.00001 -0.00003 -0.00001 -0.00004 2.04661 R27 2.63426 -0.00003 -0.00008 -0.00001 -0.00009 2.63417 R28 2.64089 0.00004 0.00009 0.00003 0.00013 2.64102 R29 2.63321 0.00003 0.00004 0.00003 0.00007 2.63329 R30 2.04244 0.00001 0.00003 -0.00001 0.00002 2.04246 R31 2.62493 -0.00002 -0.00005 -0.00002 -0.00006 2.62486 R32 2.04837 0.00000 0.00001 -0.00000 0.00001 2.04837 R33 2.63094 0.00003 0.00006 0.00002 0.00008 2.63102 R34 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R35 2.62476 -0.00002 -0.00005 -0.00002 -0.00007 2.62469 R36 2.04797 -0.00000 -0.00002 0.00000 -0.00002 2.04795 R37 2.04835 0.00000 0.00001 0.00000 0.00001 2.04835 R38 1.82203 -0.00000 0.00001 0.00000 0.00001 1.82204 A1 1.96678 -0.00001 -0.00009 0.00002 -0.00006 1.96671 A2 1.92741 -0.00000 0.00006 -0.00005 0.00001 1.92742 A3 1.89502 0.00000 0.00006 -0.00010 -0.00004 1.89499 A4 1.91630 0.00003 0.00022 0.00018 0.00040 1.91670 A5 1.89092 0.00000 0.00002 -0.00008 -0.00005 1.89087 A6 1.86406 -0.00003 -0.00029 0.00001 -0.00028 1.86378 A7 1.98102 0.00008 0.00059 -0.00001 0.00058 1.98160 A8 1.89894 -0.00001 -0.00006 0.00007 0.00002 1.89896 A9 1.92007 -0.00004 -0.00015 -0.00006 -0.00020 1.91987 A10 1.90236 -0.00004 0.00000 -0.00003 -0.00003 1.90233 A11 1.90399 -0.00001 -0.00025 0.00004 -0.00021 1.90378 A12 1.85302 0.00001 -0.00019 -0.00001 -0.00020 1.85282 A13 1.98246 0.00002 0.00013 -0.00004 0.00010 1.98256 A14 1.94308 0.00002 -0.00000 -0.00002 -0.00002 1.94306 A15 1.92942 0.00001 0.00062 0.00000 0.00063 1.93004 A16 1.88496 -0.00003 -0.00107 0.00001 -0.00105 1.88391 A17 1.88356 -0.00002 0.00034 0.00011 0.00046 1.88402 A18 1.83324 -0.00001 -0.00008 -0.00007 -0.00016 1.83308 A19 2.02915 -0.00003 0.00004 -0.00018 -0.00013 2.02902 A20 2.13495 0.00001 0.00019 -0.00011 0.00009 2.13504 A21 2.11907 0.00002 -0.00024 0.00029 0.00005 2.11912 A22 1.91931 0.00002 0.00032 -0.00018 0.00018 1.91948 A23 1.91534 -0.00001 0.00174 0.00009 0.00183 1.91717 A24 1.93355 -0.00001 -0.00212 0.00019 -0.00192 1.93163 A25 1.90916 -0.00001 0.00078 0.00006 0.00087 1.91002 A26 1.92009 -0.00001 -0.00152 0.00008 -0.00141 1.91868 A27 1.86560 0.00002 0.00075 -0.00024 0.00050 1.86610 A28 2.15424 0.00006 0.00026 0.00001 0.00027 2.15451 A29 2.06411 -0.00007 -0.00035 0.00001 -0.00033 2.06378 A30 2.06481 0.00000 0.00009 -0.00003 0.00006 2.06487 A31 2.10761 -0.00001 -0.00009 0.00002 -0.00007 2.10753 A32 2.10504 0.00001 0.00006 0.00003 0.00009 2.10512 A33 2.07054 0.00000 0.00003 -0.00005 -0.00001 2.07053 A34 2.10071 0.00001 0.00004 -0.00001 0.00003 2.10073 A35 2.08544 -0.00001 -0.00004 -0.00000 -0.00005 2.08539 A36 2.09704 -0.00000 0.00000 0.00001 0.00002 2.09706 A37 2.08368 0.00001 0.00006 0.00001 0.00008 2.08376 A38 2.09987 -0.00000 -0.00001 0.00000 -0.00001 2.09986 A39 2.09963 -0.00001 -0.00005 -0.00001 -0.00007 2.09957 A40 2.09771 -0.00002 -0.00009 -0.00001 -0.00010 2.09762 A41 2.09608 -0.00001 -0.00008 -0.00003 -0.00011 2.09597 A42 2.08938 0.00003 0.00016 0.00004 0.00021 2.08959 A43 2.11184 0.00001 -0.00001 0.00001 0.00001 2.11185 A44 2.08035 -0.00004 -0.00026 -0.00006 -0.00032 2.08004 A45 2.09099 0.00003 0.00027 0.00004 0.00031 2.09130 A46 2.12384 -0.00001 0.00002 0.00003 0.00005 2.12389 A47 2.08921 0.00001 -0.00002 -0.00002 -0.00005 2.08917 A48 2.07006 -0.00000 0.00000 -0.00001 -0.00001 2.07005 A49 2.10387 0.00000 -0.00003 0.00000 -0.00002 2.10385 A50 2.08295 0.00001 0.00008 0.00001 0.00009 2.08304 A51 2.09636 -0.00001 -0.00005 -0.00001 -0.00007 2.09630 A52 2.10234 0.00001 0.00004 -0.00000 0.00003 2.10238 A53 2.08557 -0.00000 -0.00001 0.00000 -0.00001 2.08556 A54 2.09527 -0.00000 -0.00002 -0.00000 -0.00002 2.09525 A55 2.08298 -0.00000 0.00000 0.00000 0.00000 2.08298 A56 2.10113 -0.00001 -0.00009 0.00001 -0.00008 2.10105 A57 2.09906 0.00001 0.00009 -0.00001 0.00008 2.09914 A58 2.09761 -0.00001 -0.00004 0.00000 -0.00004 2.09757 A59 2.09677 0.00000 0.00002 -0.00002 0.00000 2.09677 A60 2.08879 0.00000 0.00002 0.00001 0.00004 2.08883 A61 2.10950 0.00000 0.00003 0.00000 0.00003 2.10953 A62 2.09300 -0.00002 -0.00016 -0.00004 -0.00020 2.09279 A63 2.08058 0.00002 0.00013 0.00004 0.00017 2.08075 A64 1.87764 -0.00001 -0.00008 -0.00009 -0.00017 1.87748 D1 -3.07962 0.00001 -0.00020 -0.00012 -0.00032 -3.07994 D2 -0.95841 0.00001 0.00016 -0.00012 0.00004 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-3.08704 -0.00001 0.00054 0.00012 0.00066 -3.08638 D22 -1.33329 -0.00000 0.00120 0.00008 0.00128 -1.33201 D23 0.80808 -0.00001 0.00115 0.00000 0.00115 0.80923 D24 2.87136 0.00001 0.00126 0.00018 0.00144 2.87280 D25 3.06015 0.00001 0.00080 -0.00049 0.00031 3.06046 D26 -1.09071 -0.00000 -0.00049 -0.00052 -0.00101 -1.09172 D27 0.93992 0.00001 -0.00021 -0.00061 -0.00082 0.93910 D28 0.94085 -0.00001 0.00048 -0.00056 -0.00008 0.94077 D29 3.07317 -0.00002 -0.00082 -0.00058 -0.00140 3.07177 D30 -1.17938 -0.00001 -0.00054 -0.00068 -0.00121 -1.18059 D31 -1.07535 0.00000 0.00084 -0.00054 0.00029 -1.07506 D32 1.05697 -0.00001 -0.00046 -0.00057 -0.00103 1.05594 D33 3.08760 0.00000 -0.00018 -0.00066 -0.00084 3.08676 D34 3.08549 -0.00001 0.00961 -0.00050 0.00911 3.09460 D35 -0.05244 -0.00001 0.00850 -0.00038 0.00813 -0.04432 D36 0.92129 -0.00003 0.01030 -0.00046 0.00985 0.93113 D37 -2.21665 -0.00003 0.00920 -0.00034 0.00886 -2.20779 D38 -1.05207 0.00000 0.01076 -0.00044 0.01032 -1.04175 D39 2.09319 0.00000 0.00965 -0.00032 0.00933 2.10252 D40 3.04281 -0.00000 0.01874 0.00034 0.01907 3.06189 D41 -1.13948 -0.00001 0.02107 0.00036 0.02142 -1.11807 D42 0.91651 0.00000 0.02175 0.00023 0.02200 0.93851 D43 -0.10240 -0.00000 0.01983 0.00021 0.02005 -0.08236 D44 1.99849 -0.00001 0.02217 0.00023 0.02239 2.02088 D45 -2.22871 0.00001 0.02285 0.00011 0.02297 -2.20573 D46 3.13369 -0.00001 -0.00001 -0.00018 -0.00018 3.13351 D47 -0.00500 0.00000 0.00046 -0.00021 0.00025 -0.00474 D48 -0.00016 -0.00001 -0.00034 -0.00001 -0.00034 -0.00050 D49 -3.13885 0.00001 0.00013 -0.00004 0.00009 -3.13876 D50 -3.13014 -0.00000 -0.00036 0.00020 -0.00016 -3.13030 D51 0.01235 -0.00000 -0.00046 0.00022 -0.00024 0.01211 D52 0.00412 -0.00000 -0.00005 0.00004 -0.00001 0.00412 D53 -3.13657 -0.00000 -0.00015 0.00006 -0.00009 -3.13666 D54 -0.00281 0.00001 0.00052 -0.00004 0.00048 -0.00233 D55 -3.14121 0.00001 0.00053 -0.00004 0.00050 -3.14071 D56 3.13594 -0.00000 0.00006 -0.00001 0.00005 3.13599 D57 -0.00246 -0.00000 0.00007 -0.00001 0.00007 -0.00239 D58 0.00183 -0.00001 -0.00032 0.00006 -0.00025 0.00158 D59 -3.14051 -0.00000 -0.00013 0.00004 -0.00009 -3.14060 D60 3.14021 -0.00001 -0.00033 0.00006 -0.00027 3.13994 D61 -0.00214 -0.00000 -0.00014 0.00004 -0.00010 -0.00224 D62 0.00210 -0.00000 -0.00006 -0.00004 -0.00010 0.00200 D63 3.13862 -0.00000 -0.00021 -0.00003 -0.00024 3.13838 D64 -3.13874 -0.00001 -0.00025 -0.00002 -0.00026 -3.13900 D65 -0.00223 -0.00001 -0.00039 -0.00001 -0.00040 -0.00263 D66 -0.00514 0.00001 0.00025 -0.00002 0.00023 -0.00491 D67 3.13555 0.00001 0.00035 -0.00004 0.00031 3.13586 D68 3.14151 0.00001 0.00039 -0.00002 0.00037 -3.14131 D69 -0.00098 0.00001 0.00050 -0.00005 0.00045 -0.00054 D70 3.12550 -0.00001 -0.00067 -0.00008 -0.00075 3.12474 D71 -0.01817 -0.00002 -0.00091 -0.00016 -0.00106 -0.01923 D72 -0.00356 -0.00000 -0.00006 -0.00000 -0.00006 -0.00361 D73 3.13597 -0.00001 -0.00029 -0.00008 -0.00037 3.13560 D74 -3.12317 0.00001 0.00056 0.00009 0.00065 -3.12252 D75 0.03479 0.00001 0.00077 0.00011 0.00088 0.03567 D76 0.00614 -0.00000 -0.00004 0.00001 -0.00003 0.00611 D77 -3.11909 0.00000 0.00017 0.00003 0.00020 -3.11889 D78 -0.00127 0.00000 0.00005 -0.00001 0.00003 -0.00123 D79 3.13969 -0.00000 -0.00006 -0.00001 -0.00007 3.13962 D80 -3.14078 0.00001 0.00028 0.00006 0.00035 -3.14043 D81 0.00018 0.00000 0.00017 0.00007 0.00024 0.00042 D82 0.00358 -0.00000 0.00006 0.00002 0.00008 0.00366 D83 3.14028 0.00000 0.00012 0.00002 0.00014 3.14042 D84 -3.13738 0.00000 0.00017 0.00002 0.00019 -3.13719 D85 -0.00067 0.00000 0.00022 0.00002 0.00024 -0.00043 D86 -0.00101 -0.00000 -0.00015 -0.00001 -0.00017 -0.00118 D87 3.13317 -0.00000 -0.00014 -0.00004 -0.00019 3.13298 D88 -3.13772 -0.00000 -0.00021 -0.00002 -0.00023 -3.13795 D89 -0.00355 -0.00000 -0.00020 -0.00005 -0.00024 -0.00379 D90 -0.00390 0.00000 0.00015 -0.00000 0.00015 -0.00375 D91 3.12145 -0.00000 -0.00006 -0.00003 -0.00009 3.12136 D92 -3.13811 0.00000 0.00013 0.00003 0.00016 -3.13795 D93 -0.01277 -0.00000 -0.00008 0.00000 -0.00007 -0.01284 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.054248 0.001800 NO RMS Displacement 0.007192 0.001200 NO Predicted change in Energy=-1.332911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016751 0.018655 0.002456 2 6 0 0.004481 0.047148 1.547136 3 6 0 1.396724 0.040073 2.167071 4 6 0 1.389478 0.180643 3.678399 5 6 0 2.739516 0.117434 4.364040 6 1 0 2.624910 0.308937 5.429293 7 1 0 3.184468 -0.871236 4.217699 8 1 0 3.428949 0.844526 3.926707 9 8 0 0.366272 0.332389 4.310449 10 1 0 1.939988 -0.877551 1.916127 11 1 0 2.005625 0.852154 1.755514 12 1 0 -0.528078 0.942187 1.878747 13 1 0 -0.561513 -0.802959 1.931639 14 6 0 -1.393455 0.113663 -0.603718 15 6 0 -2.562179 0.045387 0.154339 16 6 0 -3.813047 0.147559 -0.453196 17 6 0 -3.913871 0.322151 -1.826330 18 6 0 -2.753223 0.392633 -2.593614 19 6 0 -1.509271 0.286556 -1.988280 20 1 0 -0.610910 0.336810 -2.591071 21 1 0 -2.818821 0.525800 -3.667170 22 1 0 -4.886288 0.402367 -2.297466 23 1 0 -4.707825 0.092603 0.155696 24 1 0 -2.516095 -0.084977 1.227089 25 6 0 0.715999 -1.248397 -0.503996 26 6 0 1.921044 -1.190375 -1.202262 27 6 0 2.546075 -2.358486 -1.634263 28 6 0 1.977677 -3.598847 -1.373879 29 6 0 0.772704 -3.665017 -0.679552 30 6 0 0.148491 -2.500377 -0.251658 31 1 0 -0.798636 -2.569029 0.270996 32 1 0 0.313837 -4.625563 -0.476418 33 1 0 2.464193 -4.506304 -1.711310 34 1 0 3.481831 -2.293502 -2.177486 35 1 0 2.367771 -0.228129 -1.408893 36 8 0 0.791183 1.139819 -0.471752 37 1 0 0.247092 1.930188 -0.377267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544991 0.000000 3 C 2.567166 1.524044 0.000000 4 C 3.927235 2.545255 1.517869 0.000000 5 C 5.142628 3.926870 2.575995 1.515488 0.000000 6 H 6.028044 4.691090 3.496116 2.146714 1.088381 7 H 5.347393 4.252958 2.869074 2.149252 1.094013 8 H 5.265444 4.245604 2.805958 2.159129 1.093270 9 O 4.333520 2.801456 2.396112 1.212214 2.383562 10 H 2.857300 2.176559 1.095509 2.128013 2.760709 11 H 2.779128 2.167034 1.095270 2.127923 2.807636 12 H 2.161068 1.093014 2.145182 2.737831 4.187371 13 H 2.175128 1.091272 2.144953 2.797322 4.202439 14 C 1.537906 2.566090 3.932910 5.107419 6.462204 15 C 2.583537 2.920210 4.441174 5.296497 6.770136 16 C 3.858962 4.311024 5.832587 6.643601 8.132820 17 C 4.345844 5.177778 6.650507 7.645102 9.090113 18 C 3.814734 4.986993 6.325384 7.519645 8.868758 19 C 2.522607 3.853301 5.076663 6.365942 7.644133 20 H 2.687297 4.193729 5.172867 6.582719 7.723150 21 H 4.665171 5.948876 7.214230 8.472679 9.775592 22 H 5.429242 6.231113 7.716190 8.668642 10.129647 23 H 4.727639 4.913655 6.427590 7.042322 8.554161 24 H 2.815275 2.544247 4.026085 4.618763 6.123960 25 C 1.533252 2.528208 3.042719 4.470813 5.445906 26 C 2.557231 3.572655 3.625095 5.097363 5.776156 27 C 3.837594 4.729490 4.639421 6.000773 6.492091 28 C 4.338877 5.071401 5.110535 6.336880 6.878579 29 C 3.821785 4.396416 4.713847 5.844763 6.604022 30 C 2.535242 3.121903 3.723200 4.916632 5.905168 31 H 2.726367 3.019588 3.901553 4.894787 6.040580 32 H 4.678284 5.101441 5.470725 6.443534 7.197914 33 H 5.422382 6.115683 6.070492 7.222981 7.639675 34 H 4.701596 5.607443 5.354290 6.692588 7.011077 35 H 2.753199 3.794604 3.715155 5.196604 5.795201 36 O 1.442784 2.426672 2.922244 4.301364 5.312830 37 H 1.962449 2.703336 3.371624 4.562278 5.654932 6 7 8 9 10 6 H 0.000000 7 H 1.781537 0.000000 8 H 1.786365 1.757352 0.000000 9 O 2.520676 3.065868 3.128823 0.000000 10 H 3.770836 2.616487 3.037266 3.110195 0.000000 11 H 3.765004 3.228328 2.596149 3.079827 1.738386 12 H 4.790482 4.747863 4.456651 2.661746 3.066626 13 H 4.860369 4.388975 4.755869 2.794376 2.502661 14 C 7.251387 6.721121 6.656913 5.224320 4.294644 15 C 7.402735 7.097538 7.124815 5.092292 4.921912 16 C 8.722214 8.474693 8.492103 6.339809 6.305709 17 C 9.767287 9.398983 9.342768 7.481964 7.050740 18 C 9.659107 9.124008 8.996557 7.576342 6.631543 19 C 8.491899 7.866756 7.725569 6.572196 5.338252 20 H 8.648557 7.888195 7.685028 6.970357 5.319454 21 H 10.603154 10.008114 9.838860 8.592126 7.469194 22 H 10.776346 10.450193 10.396105 8.441494 8.123460 23 H 9.034746 8.928446 8.999611 6.562464 6.945052 24 H 6.651588 6.485243 6.595109 4.241384 4.578168 25 C 6.424419 5.341348 5.601032 5.079378 2.737275 26 C 6.835268 5.574412 5.720220 5.926728 3.134098 27 C 7.550840 6.071649 6.477897 6.879822 3.894327 28 C 7.872283 6.337346 7.067246 7.096677 4.269779 29 C 7.519373 6.132282 6.972033 6.406602 3.983726 30 C 6.804270 5.643262 6.277620 5.374459 3.246894 31 H 6.827253 5.858676 6.548974 5.108073 3.614916 32 H 8.035407 6.661098 7.682012 6.891889 4.734579 33 H 8.613976 6.991828 7.832584 8.004736 5.157610 34 H 8.085177 6.558175 6.863759 7.661287 4.597811 35 H 6.864062 5.721810 5.544845 6.085314 3.414748 36 O 6.235003 5.635877 5.137261 4.868464 3.330391 37 H 6.480634 6.131058 5.461417 4.953973 4.001119 11 12 13 14 15 11 H 0.000000 12 H 2.538296 0.000000 13 H 3.059513 1.746268 0.000000 14 C 4.202986 2.756440 2.821410 0.000000 15 C 4.907084 2.813432 2.807339 1.394714 0.000000 16 C 6.263530 4.106143 4.142873 2.424507 1.394349 17 C 6.939088 5.057236 5.160088 2.809047 2.413860 18 C 6.463181 5.025464 5.168263 2.426207 2.776387 19 C 5.166274 4.043079 4.177446 1.400114 2.399499 20 H 5.099474 4.511387 4.664377 2.147497 3.380777 21 H 7.265486 6.014821 6.181238 3.403860 3.860129 22 H 8.007960 6.060210 6.167805 3.892559 3.397097 23 H 6.943109 4.600107 4.598686 3.400324 2.146166 24 H 4.647946 2.330651 2.198245 2.156764 1.081624 25 C 3.343776 3.467543 2.786175 2.512956 3.585210 26 C 3.595485 4.476453 4.016779 3.611741 4.844250 27 C 4.700094 5.717176 4.979199 4.763763 5.922159 28 C 5.441074 6.122040 5.019056 5.073501 6.018819 29 C 5.277734 5.428007 4.097540 4.356193 5.058055 30 C 4.326332 4.104585 2.855191 3.055282 3.740786 31 H 4.666066 3.871266 2.435768 2.883707 3.155767 32 H 6.152158 6.103725 4.601877 5.038979 5.521512 33 H 6.398611 7.178318 6.011717 6.119829 7.032991 34 H 5.248126 6.557597 5.954432 5.660354 6.887516 35 H 3.363276 4.534771 4.479987 3.861599 5.179084 36 O 2.553103 2.702657 3.373494 2.417241 3.582570 37 H 2.967044 2.581982 3.668103 2.458137 3.424483 16 17 18 19 20 16 C 0.000000 17 C 1.387857 0.000000 18 C 2.400974 1.393124 0.000000 19 C 2.771857 2.410310 1.387479 0.000000 20 H 3.854868 3.390368 2.143042 1.083021 0.000000 21 H 3.385437 2.151580 1.083771 2.142622 2.463448 22 H 2.148978 1.083512 2.153546 3.393118 4.285949 23 H 1.083696 2.147437 3.386619 3.855516 4.938530 24 H 2.135302 3.382736 3.857734 3.389739 4.287887 25 C 4.739571 5.064670 4.369781 3.083992 2.937592 26 C 5.935568 6.059985 5.127431 3.816570 3.266783 27 C 6.936398 6.996685 6.047444 4.854627 4.259889 28 C 6.958139 7.091493 6.308810 5.256677 4.865361 29 C 5.967922 6.259121 5.706166 4.747117 4.645742 30 C 4.769274 5.191247 4.719557 3.678455 3.754887 31 H 4.122011 4.739450 4.560465 3.709946 4.082961 32 H 6.309866 6.646477 6.250734 5.453290 5.472847 33 H 7.914862 8.000432 7.211067 6.231905 5.803964 34 H 7.883350 7.852475 6.801794 5.621708 4.882635 35 H 6.265542 6.319500 5.292777 3.953738 3.254111 36 O 4.709974 4.963969 4.198023 2.884441 2.664995 37 H 4.434892 4.690328 4.034620 2.895116 2.859361 21 22 23 24 25 21 H 0.000000 22 H 2.483092 0.000000 23 H 4.286059 2.479074 0.000000 24 H 4.941504 4.275255 2.446037 0.000000 25 C 5.064424 6.109597 5.625953 3.846639 0.000000 26 C 5.611358 7.076444 6.887088 5.178016 1.393942 27 C 6.421365 7.956266 7.863260 6.243536 2.420533 28 C 6.728915 7.998546 7.788604 6.269474 2.805912 29 C 6.275975 7.154401 6.697280 5.221893 2.423652 30 C 5.443199 6.161190 5.520262 3.888556 1.397567 31 H 5.400765 5.668782 4.730681 3.167695 2.153788 32 H 6.821362 7.459061 6.919375 5.614924 3.401139 33 H 7.553655 8.858228 8.722013 7.279121 3.889441 34 H 7.061575 8.792470 8.843513 7.241812 3.397446 35 H 5.706922 7.335425 7.253611 5.551670 2.141993 36 O 4.860024 6.009221 5.632889 3.914623 2.389616 37 H 4.711219 5.689727 5.311494 3.777572 3.215484 26 27 28 29 30 26 C 0.000000 27 C 1.393475 0.000000 28 C 2.415243 1.389018 0.000000 29 C 2.777727 2.400696 1.392274 0.000000 30 C 2.400353 2.771306 2.410796 1.388928 0.000000 31 H 3.386419 3.855053 3.387337 2.138654 1.083942 32 H 3.861409 3.385724 2.151266 1.083730 2.143425 33 H 3.398460 2.150759 1.083530 2.152539 3.393642 34 H 2.145696 1.083953 2.147601 3.385887 3.855226 35 H 1.080823 2.149653 3.393397 3.858546 3.380460 36 O 2.690731 4.082795 4.967550 4.809363 3.703042 37 H 3.636020 5.025742 5.878638 5.627963 4.433442 31 32 33 34 35 31 H 0.000000 32 H 2.454701 0.000000 33 H 4.281195 2.482582 0.000000 34 H 4.938966 4.285828 2.479798 0.000000 35 H 4.281118 4.942224 4.289935 2.469339 0.000000 36 O 4.103017 5.785111 6.017821 4.683675 2.288043 37 H 4.664413 6.556840 6.937120 5.616394 3.196851 36 37 36 O 0.000000 37 H 0.964181 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174433 -0.226631 0.551458 2 6 0 0.946569 -1.093959 -0.063434 3 6 0 2.348385 -0.651564 0.338944 4 6 0 3.444900 -1.568036 -0.172584 5 6 0 4.867811 -1.149884 0.139148 6 1 0 5.563237 -1.914736 -0.201376 7 1 0 5.094613 -0.203297 -0.360250 8 1 0 4.994519 -0.981968 1.211990 9 8 0 3.205922 -2.578217 -0.798592 10 1 0 2.563370 0.362434 -0.015642 11 1 0 2.436462 -0.595789 1.429241 12 1 0 0.798604 -2.131862 0.245668 13 1 0 0.869101 -1.087259 -1.151932 14 6 0 -1.581161 -0.741574 0.203456 15 6 0 -1.820144 -1.763933 -0.714638 16 6 0 -3.119597 -2.193788 -0.980824 17 6 0 -4.198434 -1.610178 -0.331473 18 6 0 -3.971770 -0.588670 0.588276 19 6 0 -2.678515 -0.159025 0.849033 20 1 0 -2.509451 0.639187 1.561220 21 1 0 -4.806124 -0.122925 1.099641 22 1 0 -5.207798 -1.945471 -0.538263 23 1 0 -3.281610 -2.990389 -1.697466 24 1 0 -0.999755 -2.241870 -1.232757 25 6 0 -0.029270 1.232382 0.103045 26 6 0 0.278515 2.248787 1.005964 27 6 0 0.424526 3.563893 0.568986 28 6 0 0.266804 3.881180 -0.774079 29 6 0 -0.043558 2.872062 -1.681705 30 6 0 -0.191909 1.561825 -1.245365 31 1 0 -0.452240 0.791657 -1.962302 32 1 0 -0.177339 3.106536 -2.731274 33 1 0 0.379548 4.904361 -1.112349 34 1 0 0.662178 4.341239 1.286070 35 1 0 0.401417 2.008388 2.052521 36 8 0 -0.029151 -0.237818 1.986866 37 1 0 -0.355202 -1.087290 2.305822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4345781 0.2908951 0.2061852 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8583686438 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.71D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000130 -0.000059 0.000161 Ang= -0.02 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) = -809.336674606 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0042 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 -0.000027449 -0.000036578 0.000013869 2 6 0.000022509 0.000011183 0.000001147 3 6 0.000016934 -0.000013046 -0.000015052 4 6 -0.000002782 0.000017155 0.000069074 5 6 -0.000001370 0.000016748 0.000028127 6 1 -0.000020855 -0.000003104 -0.000016101 7 1 0.000017291 0.000006352 -0.000016799 8 1 0.000022976 -0.000032315 -0.000014512 9 8 -0.000016997 0.000002691 -0.000015156 10 1 0.000002986 0.000016875 -0.000013773 11 1 -0.000021218 -0.000004717 -0.000011028 12 1 0.000000836 -0.000011082 0.000002900 13 1 -0.000008746 -0.000003552 -0.000004849 14 6 -0.000007676 0.000000335 0.000032119 15 6 0.000026396 -0.000005238 -0.000001530 16 6 -0.000016813 0.000005782 -0.000021517 17 6 -0.000010051 -0.000004023 0.000025608 18 6 0.000027775 0.000000497 -0.000002413 19 6 -0.000019397 0.000003068 -0.000029960 20 1 0.000002170 0.000000196 0.000005137 21 1 -0.000004412 -0.000000118 0.000000978 22 1 -0.000000286 -0.000000513 -0.000000698 23 1 0.000000627 -0.000001236 0.000001982 24 1 -0.000002837 0.000000883 -0.000001056 25 6 0.000005858 0.000014700 -0.000006919 26 6 -0.000007578 0.000005231 0.000006484 27 6 0.000002293 -0.000008489 0.000000018 28 6 0.000006308 0.000004756 -0.000005140 29 6 -0.000006026 0.000004857 0.000004316 30 6 0.000001588 -0.000013445 0.000001659 31 1 -0.000000934 0.000003354 -0.000000846 32 1 0.000000804 -0.000000167 -0.000001558 33 1 0.000000684 0.000000475 -0.000000473 34 1 -0.000000245 0.000001136 -0.000001079 35 1 -0.000000215 0.000000121 -0.000002735 36 8 0.000021255 0.000023263 -0.000011448 37 1 -0.000003403 -0.000002037 0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069074 RMS 0.000014150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036891 RMS 0.000007903 Search for a local minimum. Step number 31 out of a maximum of 205 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 13 14 15 16 18 19 21 22 23 24 25 26 27 28 29 30 31 DE= 6.22D-07 DEPred=-1.33D-06 R=-4.67D-01 Trust test=-4.67D-01 RLast= 5.74D-02 DXMaxT set to 2.41D-01 ITU= -1 1 -1 1 0 1 1 0 0 -1 1 -1 1 -1 1 1 1 0 0 0 ITU= -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00001 0.00162 0.00223 0.00256 0.00329 Eigenvalues --- 0.00405 0.00672 0.01540 0.01726 0.01979 Eigenvalues --- 0.02114 0.02141 0.02169 0.02173 0.02187 Eigenvalues --- 0.02197 0.02204 0.02207 0.02208 0.02212 Eigenvalues --- 0.02220 0.02228 0.02288 0.02297 0.02506 Eigenvalues --- 0.02793 0.03763 0.03868 0.04814 0.05274 Eigenvalues --- 0.05360 0.06402 0.07235 0.08054 0.08471 Eigenvalues --- 0.09270 0.10122 0.12227 0.13254 0.14931 Eigenvalues --- 0.15870 0.15982 0.15991 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16018 0.16028 0.16043 Eigenvalues --- 0.16236 0.16262 0.16899 0.17255 0.18545 Eigenvalues --- 0.21673 0.21940 0.21997 0.22008 0.22037 Eigenvalues --- 0.22871 0.23527 0.23958 0.24665 0.24872 Eigenvalues --- 0.25582 0.26404 0.28375 0.29710 0.30457 Eigenvalues --- 0.30990 0.32100 0.32863 0.34042 0.34292 Eigenvalues --- 0.34337 0.34487 0.34734 0.34831 0.35043 Eigenvalues --- 0.35476 0.35516 0.35518 0.35546 0.35556 Eigenvalues --- 0.35562 0.35575 0.35583 0.36091 0.36204 Eigenvalues --- 0.39652 0.42381 0.42454 0.43155 0.43913 Eigenvalues --- 0.45822 0.46323 0.46839 0.46925 0.47072 Eigenvalues --- 0.47376 0.47502 0.47715 0.54890 0.99134 Eigenvalue 1 is 1.08D-05 Eigenvector: D44 D41 D45 D42 D43 1 -0.36784 -0.36210 -0.35649 -0.35075 -0.32771 D40 D36 D37 D38 D39 1 -0.32197 -0.22405 -0.21824 -0.21740 -0.21159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.38398884D-06. 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. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.19577 0.80423 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03391201 RMS(Int)= 0.00170547 Iteration 2 RMS(Cart)= 0.00185306 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000294 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91961 -0.00000 0.00027 -0.00013 0.00014 2.91975 R2 2.90622 -0.00000 -0.00002 0.00014 0.00012 2.90634 R3 2.89743 -0.00001 0.00013 -0.00015 -0.00002 2.89741 R4 2.72647 0.00003 -0.00049 0.00069 0.00020 2.72666 R5 2.88003 -0.00001 0.00023 -0.00045 -0.00022 2.87980 R6 2.06550 -0.00001 -0.00009 -0.00020 -0.00029 2.06521 R7 2.06220 0.00001 -0.00005 0.00048 0.00044 2.06264 R8 2.86836 0.00004 0.00012 -0.00115 -0.00103 2.86733 R9 2.07021 -0.00001 -0.00011 -0.00021 -0.00032 2.06989 R10 2.06976 -0.00001 -0.00004 0.00109 0.00105 2.07081 R11 2.86386 0.00001 -0.00003 0.00014 0.00010 2.86396 R12 2.29075 0.00001 -0.00002 0.00001 -0.00001 2.29075 R13 2.05674 -0.00001 -0.00005 0.00047 0.00042 2.05716 R14 2.06739 0.00000 0.00018 0.00031 0.00049 2.06788 R15 2.06598 -0.00000 -0.00016 -0.00054 -0.00070 2.06528 R16 2.63563 -0.00001 0.00020 -0.00017 0.00003 2.63566 R17 2.64583 0.00002 -0.00023 0.00028 0.00005 2.64588 R18 2.63494 0.00002 -0.00016 0.00014 -0.00002 2.63491 R19 2.04397 -0.00000 -0.00001 -0.00003 -0.00004 2.04393 R20 2.62267 -0.00001 0.00014 -0.00009 0.00004 2.62271 R21 2.04789 -0.00000 0.00000 0.00001 0.00001 2.04790 R22 2.63262 0.00001 -0.00012 0.00005 -0.00007 2.63255 R23 2.04754 0.00000 -0.00000 0.00001 0.00000 2.04754 R24 2.62196 -0.00002 0.00011 -0.00004 0.00008 2.62203 R25 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R26 2.04661 -0.00000 0.00003 -0.00006 -0.00002 2.04659 R27 2.63417 -0.00000 0.00007 -0.00007 0.00001 2.63417 R28 2.64102 0.00001 -0.00010 0.00011 0.00001 2.64103 R29 2.63329 0.00001 -0.00006 0.00013 0.00007 2.63336 R30 2.04246 0.00000 -0.00001 0.00003 0.00001 2.04247 R31 2.62486 -0.00000 0.00005 -0.00005 0.00000 2.62486 R32 2.04837 0.00000 -0.00001 0.00000 -0.00000 2.04837 R33 2.63102 0.00001 -0.00006 0.00008 0.00001 2.63103 R34 2.04757 0.00000 -0.00000 0.00001 0.00001 2.04758 R35 2.62469 -0.00000 0.00006 -0.00003 0.00003 2.62472 R36 2.04795 -0.00000 0.00001 -0.00001 -0.00000 2.04795 R37 2.04835 0.00000 -0.00000 0.00003 0.00003 2.04838 R38 1.82204 -0.00000 -0.00001 -0.00002 -0.00003 1.82201 A1 1.96671 0.00000 0.00005 0.00029 0.00034 1.96705 A2 1.92742 -0.00000 -0.00001 -0.00015 -0.00016 1.92725 A3 1.89499 -0.00000 0.00003 -0.00058 -0.00055 1.89444 A4 1.91670 0.00000 -0.00032 0.00077 0.00044 1.91714 A5 1.89087 -0.00000 0.00004 -0.00012 -0.00007 1.89080 A6 1.86378 -0.00000 0.00022 -0.00025 -0.00002 1.86375 A7 1.98160 -0.00000 -0.00047 0.00081 0.00035 1.98195 A8 1.89896 0.00000 -0.00001 0.00066 0.00065 1.89961 A9 1.91987 -0.00001 0.00016 -0.00059 -0.00042 1.91945 A10 1.90233 -0.00000 0.00003 -0.00147 -0.00144 1.90089 A11 1.90378 0.00001 0.00017 0.00011 0.00028 1.90406 A12 1.85282 -0.00000 0.00016 0.00043 0.00059 1.85341 A13 1.98256 -0.00001 -0.00008 0.00113 0.00103 1.98359 A14 1.94306 -0.00000 0.00001 0.00320 0.00321 1.94627 A15 1.93004 -0.00001 -0.00051 -0.00098 -0.00149 1.92856 A16 1.88391 0.00001 0.00085 0.00249 0.00333 1.88724 A17 1.88402 0.00001 -0.00037 -0.00583 -0.00620 1.87782 A18 1.83308 -0.00000 0.00012 -0.00031 -0.00018 1.83290 A19 2.02902 -0.00001 0.00011 -0.00048 -0.00038 2.02864 A20 2.13504 -0.00002 -0.00007 0.00135 0.00128 2.13632 A21 2.11912 0.00003 -0.00004 -0.00087 -0.00091 2.11821 A22 1.91948 -0.00003 -0.00014 0.00129 0.00113 1.92062 A23 1.91717 0.00000 -0.00147 -0.00516 -0.00663 1.91053 A24 1.93163 0.00003 0.00154 0.00388 0.00542 1.93704 A25 1.91002 0.00001 -0.00070 -0.00434 -0.00505 1.90497 A26 1.91868 0.00002 0.00113 0.00107 0.00219 1.92086 A27 1.86610 -0.00003 -0.00040 0.00318 0.00278 1.86888 A28 2.15451 0.00001 -0.00022 0.00035 0.00013 2.15464 A29 2.06378 -0.00001 0.00027 -0.00033 -0.00006 2.06372 A30 2.06487 -0.00000 -0.00005 -0.00003 -0.00007 2.06479 A31 2.10753 -0.00000 0.00006 -0.00003 0.00003 2.10756 A32 2.10512 0.00000 -0.00007 -0.00005 -0.00012 2.10500 A33 2.07053 -0.00000 0.00001 0.00008 0.00009 2.07062 A34 2.10073 0.00000 -0.00002 0.00002 -0.00001 2.10073 A35 2.08539 -0.00000 0.00004 0.00010 0.00014 2.08553 A36 2.09706 0.00000 -0.00001 -0.00012 -0.00013 2.09693 A37 2.08376 0.00000 -0.00006 0.00012 0.00006 2.08382 A38 2.09986 0.00000 0.00001 -0.00015 -0.00014 2.09972 A39 2.09957 -0.00000 0.00005 0.00003 0.00008 2.09965 A40 2.09762 -0.00000 0.00008 -0.00016 -0.00008 2.09753 A41 2.09597 -0.00000 0.00009 -0.00003 0.00006 2.09603 A42 2.08959 0.00000 -0.00017 0.00019 0.00002 2.08961 A43 2.11185 0.00000 -0.00001 0.00008 0.00008 2.11193 A44 2.08004 -0.00001 0.00025 -0.00021 0.00004 2.08008 A45 2.09130 0.00001 -0.00025 0.00013 -0.00012 2.09117 A46 2.12389 0.00000 -0.00004 -0.00002 -0.00006 2.12383 A47 2.08917 -0.00000 0.00004 0.00004 0.00008 2.08925 A48 2.07005 -0.00000 0.00001 -0.00003 -0.00002 2.07003 A49 2.10385 -0.00000 0.00002 0.00001 0.00003 2.10388 A50 2.08304 0.00000 -0.00007 -0.00002 -0.00009 2.08295 A51 2.09630 -0.00000 0.00006 0.00000 0.00006 2.09635 A52 2.10238 0.00000 -0.00003 0.00000 -0.00002 2.10235 A53 2.08556 -0.00000 0.00001 0.00008 0.00009 2.08565 A54 2.09525 0.00000 0.00002 -0.00008 -0.00007 2.09519 A55 2.08298 -0.00000 -0.00000 -0.00000 -0.00001 2.08297 A56 2.10105 0.00000 0.00007 -0.00013 -0.00006 2.10099 A57 2.09914 -0.00000 -0.00006 0.00013 0.00007 2.09921 A58 2.09757 -0.00000 0.00003 -0.00000 0.00003 2.09759 A59 2.09677 -0.00000 -0.00000 -0.00003 -0.00003 2.09674 A60 2.08883 0.00000 -0.00003 0.00003 0.00000 2.08883 A61 2.10953 0.00000 -0.00002 0.00002 0.00000 2.10953 A62 2.09279 -0.00000 0.00016 -0.00028 -0.00012 2.09268 A63 2.08075 0.00000 -0.00014 0.00025 0.00011 2.08086 A64 1.87748 -0.00001 0.00013 -0.00000 0.00013 1.87761 D1 -3.07994 0.00000 0.00026 0.00041 0.00066 -3.07928 D2 -0.95837 0.00000 -0.00003 -0.00044 -0.00048 -0.95885 D3 1.06444 -0.00000 0.00025 0.00013 0.00037 1.06481 D4 1.05264 0.00000 0.00065 -0.00068 -0.00003 1.05260 D5 -3.10898 -0.00000 0.00036 -0.00153 -0.00117 -3.11015 D6 -1.08617 -0.00000 0.00063 -0.00096 -0.00033 -1.08649 D7 -0.98530 0.00000 0.00036 0.00005 0.00041 -0.98488 D8 1.13628 0.00000 0.00007 -0.00080 -0.00073 1.13555 D9 -3.12410 -0.00000 0.00035 -0.00023 0.00012 -3.12398 D10 -0.14574 -0.00000 0.00077 0.00220 0.00297 -0.14277 D11 2.98828 -0.00000 0.00064 0.00082 0.00145 2.98973 D12 2.01082 0.00000 0.00056 0.00277 0.00332 2.01415 D13 -1.13834 0.00000 0.00043 0.00139 0.00181 -1.13653 D14 -2.24276 -0.00000 0.00067 0.00282 0.00350 -2.23927 D15 0.89126 -0.00000 0.00054 0.00144 0.00198 0.89324 D16 -1.98860 0.00000 -0.00126 0.00354 0.00229 -1.98631 D17 1.13962 0.00000 -0.00069 0.00238 0.00168 1.14130 D18 2.11519 -0.00000 -0.00109 0.00275 0.00166 2.11685 D19 -1.03978 -0.00000 -0.00053 0.00158 0.00105 -1.03873 D20 0.06860 0.00000 -0.00110 0.00262 0.00153 0.07012 D21 -3.08638 -0.00000 -0.00053 0.00146 0.00092 -3.08545 D22 -1.33201 -0.00000 -0.00103 -0.00376 -0.00479 -1.33680 D23 0.80923 0.00000 -0.00092 -0.00384 -0.00476 0.80447 D24 2.87280 0.00000 -0.00116 -0.00313 -0.00429 2.86851 D25 3.06046 -0.00000 -0.00025 -0.00799 -0.00824 3.05222 D26 -1.09172 0.00001 0.00081 -0.00144 -0.00063 -1.09235 D27 0.93910 -0.00000 0.00066 -0.00047 0.00019 0.93929 D28 0.94077 -0.00000 0.00006 -0.00833 -0.00827 0.93250 D29 3.07177 0.00000 0.00112 -0.00178 -0.00066 3.07112 D30 -1.18059 -0.00001 0.00097 -0.00081 0.00016 -1.18043 D31 -1.07506 -0.00000 -0.00024 -0.00810 -0.00834 -1.08340 D32 1.05594 0.00000 0.00083 -0.00156 -0.00073 1.05521 D33 3.08676 -0.00001 0.00068 -0.00058 0.00009 3.08686 D34 3.09460 -0.00001 -0.00733 -0.04151 -0.04884 3.04576 D35 -0.04432 -0.00000 -0.00654 -0.04089 -0.04742 -0.09174 D36 0.93113 -0.00001 -0.00792 -0.04827 -0.05619 0.87494 D37 -2.20779 -0.00000 -0.00713 -0.04764 -0.05477 -2.26256 D38 -1.04175 -0.00002 -0.00830 -0.04628 -0.05457 -1.09632 D39 2.10252 -0.00001 -0.00751 -0.04565 -0.05315 2.04937 D40 3.06189 0.00000 -0.01534 -0.06183 -0.07717 2.98472 D41 -1.11807 0.00001 -0.01722 -0.06967 -0.08688 -1.20495 D42 0.93851 -0.00001 -0.01769 -0.06659 -0.08429 0.85422 D43 -0.08236 -0.00000 -0.01612 -0.06244 -0.07857 -0.16092 D44 2.02088 0.00000 -0.01801 -0.07028 -0.08828 1.93260 D45 -2.20573 -0.00002 -0.01848 -0.06720 -0.08569 -2.29142 D46 3.13351 -0.00000 0.00015 -0.00231 -0.00217 3.13134 D47 -0.00474 0.00000 -0.00020 -0.00101 -0.00122 -0.00596 D48 -0.00050 -0.00000 0.00028 -0.00093 -0.00065 -0.00116 D49 -3.13876 0.00000 -0.00007 0.00037 0.00029 -3.13846 D50 -3.13030 0.00000 0.00013 0.00145 0.00158 -3.12872 D51 0.01211 0.00000 0.00019 0.00138 0.00158 0.01369 D52 0.00412 0.00000 0.00001 0.00014 0.00015 0.00427 D53 -3.13666 -0.00000 0.00007 0.00008 0.00015 -3.13651 D54 -0.00233 0.00000 -0.00039 0.00118 0.00080 -0.00153 D55 -3.14071 0.00000 -0.00040 0.00083 0.00043 -3.14028 D56 3.13599 -0.00000 -0.00004 -0.00009 -0.00014 3.13586 D57 -0.00239 -0.00000 -0.00006 -0.00044 -0.00050 -0.00289 D58 0.00158 -0.00000 0.00020 -0.00061 -0.00041 0.00117 D59 -3.14060 -0.00000 0.00007 -0.00047 -0.00040 -3.14100 D60 3.13994 -0.00000 0.00022 -0.00026 -0.00004 3.13989 D61 -0.00224 0.00000 0.00008 -0.00011 -0.00003 -0.00227 D62 0.00200 0.00000 0.00008 -0.00017 -0.00009 0.00191 D63 3.13838 0.00000 0.00019 0.00007 0.00026 3.13863 D64 -3.13900 -0.00000 0.00021 -0.00032 -0.00011 -3.13911 D65 -0.00263 0.00000 0.00032 -0.00008 0.00024 -0.00239 D66 -0.00491 0.00000 -0.00019 0.00041 0.00022 -0.00469 D67 3.13586 0.00000 -0.00025 0.00047 0.00023 3.13608 D68 -3.14131 -0.00000 -0.00030 0.00017 -0.00013 -3.14143 D69 -0.00054 0.00000 -0.00036 0.00024 -0.00012 -0.00066 D70 3.12474 -0.00000 0.00061 -0.00134 -0.00074 3.12401 D71 -0.01923 -0.00000 0.00086 -0.00170 -0.00085 -0.02008 D72 -0.00361 -0.00000 0.00005 -0.00019 -0.00014 -0.00375 D73 3.13560 -0.00000 0.00030 -0.00055 -0.00025 3.13535 D74 -3.12252 0.00000 -0.00052 0.00081 0.00028 -3.12223 D75 0.03567 0.00000 -0.00071 0.00168 0.00097 0.03664 D76 0.00611 -0.00000 0.00002 -0.00032 -0.00030 0.00581 D77 -3.11889 0.00000 -0.00016 0.00055 0.00039 -3.11850 D78 -0.00123 0.00000 -0.00003 0.00038 0.00035 -0.00088 D79 3.13962 -0.00000 0.00006 -0.00012 -0.00006 3.13956 D80 -3.14043 0.00000 -0.00028 0.00074 0.00047 -3.13996 D81 0.00042 0.00000 -0.00019 0.00025 0.00005 0.00048 D82 0.00366 -0.00000 -0.00006 -0.00006 -0.00013 0.00353 D83 3.14042 -0.00000 -0.00011 -0.00004 -0.00015 3.14027 D84 -3.13719 0.00000 -0.00015 0.00044 0.00029 -3.13690 D85 -0.00043 0.00000 -0.00020 0.00046 0.00026 -0.00016 D86 -0.00118 -0.00000 0.00014 -0.00045 -0.00031 -0.00150 D87 3.13298 -0.00000 0.00015 -0.00033 -0.00018 3.13280 D88 -3.13795 -0.00000 0.00018 -0.00047 -0.00029 -3.13824 D89 -0.00379 -0.00000 0.00020 -0.00035 -0.00015 -0.00394 D90 -0.00375 0.00000 -0.00012 0.00065 0.00053 -0.00322 D91 3.12136 -0.00000 0.00007 -0.00023 -0.00016 3.12120 D92 -3.13795 0.00000 -0.00013 0.00053 0.00039 -3.13756 D93 -0.01284 -0.00000 0.00006 -0.00035 -0.00029 -0.01313 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.259876 0.001800 NO RMS Displacement 0.034036 0.001200 NO Predicted change in Energy=-4.868980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014280 0.022168 0.001165 2 6 0 0.003815 0.052468 1.545898 3 6 0 1.396521 0.051625 2.164541 4 6 0 1.392141 0.205258 3.674061 5 6 0 2.736100 0.082983 4.363767 6 1 0 2.644807 0.364436 5.411385 7 1 0 3.086241 -0.951756 4.299322 8 1 0 3.486580 0.707006 3.872031 9 8 0 0.376413 0.410024 4.303206 10 1 0 1.945614 -0.863143 1.916622 11 1 0 2.000838 0.866591 1.750458 12 1 0 -0.530650 0.946101 1.877728 13 1 0 -0.558805 -0.799553 1.931767 14 6 0 -1.396827 0.111821 -0.603885 15 6 0 -2.564706 0.044089 0.155552 16 6 0 -3.816310 0.143822 -0.450845 17 6 0 -3.918782 0.314461 -1.824377 18 6 0 -2.759105 0.383928 -2.593151 19 6 0 -1.514375 0.280869 -1.988803 20 1 0 -0.616778 0.330527 -2.592756 21 1 0 -2.825977 0.514255 -3.666976 22 1 0 -4.891851 0.392402 -2.294550 23 1 0 -4.710460 0.089761 0.159057 24 1 0 -2.517236 -0.083074 1.228602 25 6 0 0.717957 -1.242769 -0.504406 26 6 0 1.923315 -1.180995 -1.201814 27 6 0 2.552964 -2.347224 -1.632320 28 6 0 1.988674 -3.589392 -1.371619 29 6 0 0.783280 -3.659302 -0.678377 30 6 0 0.154748 -2.496585 -0.251532 31 1 0 -0.792717 -2.568089 0.270160 32 1 0 0.327527 -4.621313 -0.475169 33 1 0 2.478725 -4.495334 -1.708015 34 1 0 3.488862 -2.279389 -2.174945 35 1 0 2.366578 -0.217264 -1.409021 36 8 0 0.784363 1.145790 -0.474621 37 1 0 0.236085 1.933732 -0.384322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545065 0.000000 3 C 2.567421 1.523926 0.000000 4 C 3.927109 2.545560 1.517324 0.000000 5 C 5.142401 3.925137 2.575277 1.515543 0.000000 6 H 6.025553 4.691924 3.492572 2.147744 1.088601 7 H 5.372115 4.253371 2.901589 2.144670 1.094274 8 H 5.244947 4.238982 2.777299 2.162780 1.092900 9 O 4.334642 2.805249 2.396447 1.212211 2.383012 10 H 2.860559 2.178615 1.095339 2.129884 2.740172 11 H 2.778396 2.166274 1.095826 2.123234 2.825604 12 H 2.161502 1.092861 2.143908 2.733640 4.194880 13 H 2.175058 1.091502 2.145225 2.802040 4.189259 14 C 1.537969 2.566493 3.933269 5.107632 6.462158 15 C 2.583696 2.920690 4.441555 5.297407 6.768244 16 C 3.859084 4.311459 5.832868 6.644290 8.131313 17 C 4.345920 5.178239 6.650790 7.645303 9.090334 18 C 3.814842 4.987516 6.325764 7.519489 8.870544 19 C 2.522635 3.853722 5.077020 6.365657 7.645969 20 H 2.687331 4.194152 5.173300 6.582131 7.726337 21 H 4.665242 5.949372 7.214577 8.472239 9.778320 22 H 5.429319 6.231544 7.716427 8.668789 10.129885 23 H 4.727861 4.914174 6.427958 7.043461 8.551660 24 H 2.815360 2.544552 4.026366 4.620242 6.119998 25 C 1.533241 2.528118 3.042890 4.473354 5.434117 26 C 2.557181 3.571531 3.623425 5.096862 5.764890 27 C 3.837604 4.728398 4.637671 6.001696 6.472442 28 C 4.338909 5.070968 5.109998 6.341460 6.851251 29 C 3.821827 4.396840 4.714788 5.852286 6.575821 30 C 2.535292 3.122692 3.724619 4.923553 5.883752 31 H 2.726360 3.021471 3.904401 4.904243 6.019829 32 H 4.678347 5.102326 5.472400 6.453317 7.165677 33 H 5.422418 6.115197 6.069818 7.227931 7.608795 34 H 4.701631 5.606049 5.351883 6.691830 6.993011 35 H 2.753045 3.793014 3.712635 5.192859 5.792390 36 O 1.442888 2.426336 2.921834 4.297158 5.324363 37 H 1.962620 2.705338 3.374262 4.560106 5.676240 6 7 8 9 10 6 H 0.000000 7 H 1.778738 0.000000 8 H 1.787609 1.759073 0.000000 9 O 2.525025 3.032760 3.153926 0.000000 10 H 3.769508 2.643132 2.943394 3.127160 0.000000 11 H 3.750899 3.313788 2.594989 3.060021 1.738573 12 H 4.786292 4.748461 4.491386 2.644444 3.067045 13 H 4.870908 4.349120 4.732809 2.821601 2.505272 14 C 7.251351 6.728339 6.650995 5.226169 4.298304 15 C 7.407120 7.077835 7.132302 5.097756 4.926198 16 C 8.726995 8.450419 8.505094 6.344350 6.310201 17 C 9.769312 9.390067 9.351072 7.483656 7.054996 18 C 9.657911 9.135552 8.995084 7.575743 6.635331 19 C 8.489320 7.888317 7.716250 6.571235 5.341594 20 H 8.643226 7.928262 7.666339 6.967570 5.322141 21 H 10.600404 10.028232 9.834743 8.590109 7.472742 22 H 10.778842 10.437235 10.407872 8.443062 8.127810 23 H 9.042254 8.889044 9.019902 6.569080 6.949848 24 H 6.659026 6.448479 6.607401 4.250828 4.582457 25 C 6.425919 5.363698 5.533542 5.095243 2.740918 26 C 6.829591 5.627384 5.634913 5.935444 3.134672 27 C 7.548199 6.116870 6.363791 6.897120 3.894401 28 C 7.878604 6.349910 6.942523 7.127296 4.271629 29 C 7.532659 6.116529 6.861391 6.445241 3.987925 30 C 6.815751 5.629425 6.194180 5.407693 3.252111 31 H 6.844594 5.821769 6.481674 5.147959 3.621621 32 H 8.054750 6.623588 7.567611 6.938992 4.739484 33 H 8.621532 7.001009 7.695260 8.038472 5.158974 34 H 8.078034 6.621242 6.744218 7.673768 4.596551 35 H 6.850820 5.800223 5.477061 6.081430 3.413835 36 O 6.222286 5.699902 5.136915 4.851330 3.332020 37 H 6.469533 6.195640 5.494280 4.930953 4.004915 11 12 13 14 15 11 H 0.000000 12 H 2.535933 0.000000 13 H 3.059523 1.746718 0.000000 14 C 4.201992 2.757661 2.821775 0.000000 15 C 4.905551 2.813699 2.808970 1.394731 0.000000 16 C 6.261576 4.106271 4.144651 2.424529 1.394337 17 C 6.937305 5.058062 5.161307 2.809079 2.413865 18 C 6.461963 5.027008 5.168833 2.426319 2.776446 19 C 5.165449 4.044788 4.177474 1.400139 2.399483 20 H 5.099293 4.513489 4.663877 2.147537 3.380780 21 H 7.264357 6.016541 6.181593 3.403961 3.860187 22 H 8.006005 6.060904 6.169100 3.892591 3.397047 23 H 6.941005 4.599778 4.601045 3.400402 2.146243 24 H 4.646202 2.329611 2.200735 2.156690 1.081601 25 C 3.343590 3.467670 2.785947 2.513388 3.587119 26 C 3.593679 4.475496 4.015688 3.612787 4.846195 27 C 4.698578 5.716215 4.978063 4.765021 5.924982 28 C 5.440891 6.121761 5.018487 5.074447 6.022268 29 C 5.278768 5.428612 4.097830 4.356580 5.061577 30 C 4.327466 4.105558 2.855848 3.055375 3.743818 31 H 4.668218 3.873305 2.437903 2.882850 3.158569 32 H 6.153899 6.104809 4.602692 5.039099 5.525287 33 H 6.398410 7.177961 6.011107 6.120857 7.036721 34 H 5.245969 6.556251 5.953033 5.661808 6.890244 35 H 3.360181 4.533219 4.478593 3.862610 5.180131 36 O 2.551224 2.702348 3.373302 2.417310 3.581498 37 H 2.968237 2.584603 3.669737 2.456414 3.421498 16 17 18 19 20 16 C 0.000000 17 C 1.387879 0.000000 18 C 2.401001 1.393087 0.000000 19 C 2.771822 2.410257 1.387520 0.000000 20 H 3.854821 3.390266 2.142993 1.083008 0.000000 21 H 3.385481 2.151584 1.083770 2.142670 2.463386 22 H 2.148914 1.083513 2.153564 3.393120 4.285908 23 H 1.083701 2.147383 3.386586 3.855487 4.938489 24 H 2.135326 3.382758 3.857770 3.389672 4.287842 25 C 4.741843 5.066226 4.370236 3.083539 2.935640 26 C 5.938214 6.062514 5.129314 3.817605 3.266725 27 C 6.940377 7.000354 6.049832 4.855636 4.259114 28 C 6.962941 7.095287 6.310374 5.256538 4.862645 29 C 5.972583 6.262069 5.706362 4.745670 4.641524 30 C 4.772921 5.193214 4.719224 3.676729 3.750886 31 H 4.125097 4.740092 4.558469 3.706787 4.077894 32 H 6.314942 6.649314 6.250247 5.451154 5.467779 33 H 7.920209 8.004734 7.212873 6.231838 5.801193 34 H 7.887332 7.856472 6.804796 5.623340 4.882879 35 H 6.267103 6.321472 5.294924 3.955512 3.256027 36 O 4.708576 4.963116 4.198186 2.885313 2.667273 37 H 4.430588 4.686014 4.031375 2.893169 2.859165 21 22 23 24 25 21 H 0.000000 22 H 2.483191 0.000000 23 H 4.286024 2.478846 0.000000 24 H 4.941540 4.275216 2.446228 0.000000 25 C 5.064431 6.111329 5.628812 3.848985 0.000000 26 C 5.613081 7.079275 6.890120 5.179850 1.393945 27 C 6.423465 7.960488 7.867989 6.246454 2.420592 28 C 6.729744 8.003006 7.794712 6.273647 2.805962 29 C 6.275113 7.157893 6.703578 5.226795 2.423668 30 C 5.441980 6.163467 5.525216 3.892985 1.397571 31 H 5.397781 5.669669 4.735528 3.172992 2.153732 32 H 6.819552 7.462533 6.926599 5.620599 3.401154 33 H 7.554693 8.863373 8.728885 7.283639 3.889494 34 H 7.064546 8.797109 8.848125 7.244387 3.397528 35 H 5.709300 7.337618 7.255177 5.552180 2.141948 36 O 4.860506 6.008256 5.631147 3.913008 2.389667 37 H 4.708180 5.685103 5.306958 3.774892 3.215086 26 27 28 29 30 26 C 0.000000 27 C 1.393514 0.000000 28 C 2.415260 1.389018 0.000000 29 C 2.777709 2.400695 1.392280 0.000000 30 C 2.400342 2.771341 2.410831 1.388943 0.000000 31 H 3.386380 3.855100 3.387423 2.138746 1.083958 32 H 3.861391 3.385713 2.151253 1.083729 2.143440 33 H 3.398465 2.150725 1.083533 2.152589 3.393702 34 H 2.145784 1.083950 2.147559 3.385860 3.855258 35 H 1.080831 2.149728 3.393444 3.858536 3.380426 36 O 2.690716 4.082813 4.967587 4.809410 3.703118 37 H 3.635459 5.025138 5.878029 5.627426 4.433053 31 32 33 34 35 31 H 0.000000 32 H 2.454830 0.000000 33 H 4.281330 2.482626 0.000000 34 H 4.939009 4.285777 2.479680 0.000000 35 H 4.281025 4.942212 4.289972 2.469518 0.000000 36 O 4.103021 5.785169 6.017841 4.683724 2.287886 37 H 4.664031 6.556313 6.936461 5.615806 3.196215 36 37 36 O 0.000000 37 H 0.964165 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.176061 -0.226544 0.549372 2 6 0 0.943969 -1.095173 -0.065641 3 6 0 2.346270 -0.657088 0.339307 4 6 0 3.441013 -1.580265 -0.162247 5 6 0 4.865609 -1.132160 0.095819 6 1 0 5.559856 -1.931388 -0.157773 7 1 0 5.088772 -0.254529 -0.518509 8 1 0 4.999837 -0.836110 1.139259 9 8 0 3.201065 -2.617666 -0.741626 10 1 0 2.567601 0.356485 -0.012049 11 1 0 2.431685 -0.604322 1.430524 12 1 0 0.794539 -2.133215 0.241745 13 1 0 0.867527 -1.086122 -1.154425 14 6 0 -1.583678 -0.737872 0.199360 15 6 0 -1.824082 -1.760663 -0.717907 16 6 0 -3.124128 -2.188746 -0.983992 17 6 0 -4.202283 -1.602257 -0.336055 18 6 0 -3.974347 -0.580019 0.582511 19 6 0 -2.680388 -0.152563 0.843590 20 1 0 -2.510352 0.646099 1.555020 21 1 0 -4.808117 -0.112204 1.092937 22 1 0 -5.212094 -1.936022 -0.543134 23 1 0 -3.287334 -2.985983 -1.699663 24 1 0 -1.004215 -2.240838 -1.234734 25 6 0 -0.026810 1.232960 0.103954 26 6 0 0.284651 2.246465 1.008875 27 6 0 0.435217 3.561979 0.574555 28 6 0 0.278014 3.882599 -0.767780 29 6 0 -0.036268 2.876442 -1.677351 30 6 0 -0.188639 1.565746 -1.243737 31 1 0 -0.452121 0.797923 -1.962061 32 1 0 -0.169846 3.113606 -2.726340 33 1 0 0.394171 4.906105 -1.103915 34 1 0 0.675630 4.337093 1.293129 35 1 0 0.406733 2.003454 2.054933 36 8 0 -0.031902 -0.240901 1.984969 37 1 0 -0.363951 -1.088558 2.302514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343774 0.2911648 0.2059348 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.7702357874 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.27D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.70D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000398 0.000079 0.000976 Ang= 0.12 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) = -809.336673636 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0042 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 0.000038082 0.000007358 -0.000000539 2 6 -0.000038178 0.000030002 0.000055172 3 6 0.000273980 0.000119259 -0.000123096 4 6 -0.000014532 -0.000037625 0.000476928 5 6 0.000000164 0.000218958 0.000151473 6 1 -0.000144492 -0.000034260 -0.000107194 7 1 0.000119145 0.000023537 -0.000131830 8 1 0.000130484 -0.000178557 -0.000063113 9 8 -0.000136552 -0.000008672 -0.000123479 10 1 -0.000091212 0.000003689 -0.000042196 11 1 -0.000110191 -0.000129280 -0.000088926 12 1 -0.000058077 -0.000034967 -0.000014380 13 1 -0.000002151 0.000016485 -0.000028853 14 6 0.000011058 0.000038694 0.000037689 15 6 0.000062780 0.000063718 0.000011452 16 6 -0.000022835 -0.000068589 -0.000051619 17 6 -0.000038679 0.000001724 0.000053013 18 6 0.000067618 0.000002779 0.000020136 19 6 -0.000028839 -0.000020087 -0.000038647 20 1 0.000017435 0.000008230 0.000002981 21 1 -0.000003224 -0.000010023 0.000002575 22 1 0.000004351 0.000010512 -0.000008919 23 1 0.000013338 -0.000002141 0.000011073 24 1 -0.000007711 -0.000000575 0.000016518 25 6 0.000025060 -0.000003695 -0.000004869 26 6 0.000002292 -0.000011411 -0.000002653 27 6 -0.000035328 0.000010309 -0.000014318 28 6 0.000010122 0.000014303 0.000000851 29 6 0.000000819 -0.000000101 0.000034857 30 6 -0.000019642 0.000003024 -0.000047168 31 1 0.000005275 -0.000007404 0.000009179 32 1 -0.000000761 -0.000003195 -0.000000761 33 1 -0.000009286 -0.000001688 -0.000000387 34 1 0.000003895 0.000010877 0.000006757 35 1 0.000007028 -0.000008900 0.000001634 36 8 -0.000027158 -0.000031175 -0.000034606 37 1 -0.000004075 0.000008885 0.000035265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476928 RMS 0.000077134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216880 RMS 0.000046514 Search for a local minimum. Step number 32 out of a maximum of 205 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 19 25 26 27 28 29 30 31 32 DE= 9.71D-07 DEPred=-4.87D-06 R=-1.99D-01 Trust test=-1.99D-01 RLast= 2.43D-01 DXMaxT set to 1.21D-01 ITU= -1 -1 1 -1 1 0 1 1 0 0 -1 1 -1 1 -1 1 1 1 0 0 ITU= 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00017 0.00162 0.00215 0.00264 0.00337 Eigenvalues --- 0.00421 0.00674 0.01543 0.01693 0.01965 Eigenvalues --- 0.02070 0.02150 0.02170 0.02178 0.02187 Eigenvalues --- 0.02197 0.02201 0.02205 0.02210 0.02212 Eigenvalues --- 0.02220 0.02227 0.02254 0.02298 0.02554 Eigenvalues --- 0.02800 0.03713 0.03832 0.04794 0.05260 Eigenvalues --- 0.05417 0.06679 0.07386 0.08067 0.08517 Eigenvalues --- 0.09743 0.10129 0.12119 0.13212 0.15739 Eigenvalues --- 0.15838 0.15929 0.15983 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16019 0.16034 0.16040 Eigenvalues --- 0.16114 0.16423 0.16871 0.17129 0.18548 Eigenvalues --- 0.20738 0.21960 0.21996 0.22008 0.22037 Eigenvalues --- 0.22512 0.23498 0.23876 0.24670 0.24908 Eigenvalues --- 0.26247 0.27047 0.28091 0.29730 0.30426 Eigenvalues --- 0.31139 0.32078 0.33036 0.34242 0.34257 Eigenvalues --- 0.34384 0.34511 0.34774 0.34824 0.35177 Eigenvalues --- 0.35477 0.35516 0.35518 0.35546 0.35556 Eigenvalues --- 0.35564 0.35575 0.35582 0.36153 0.36171 Eigenvalues --- 0.39066 0.42381 0.42418 0.43131 0.43622 Eigenvalues --- 0.45244 0.46322 0.46837 0.46852 0.47039 Eigenvalues --- 0.47124 0.47483 0.47650 0.54885 0.99223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.64536764D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 14 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43712 0.07339 0.48949 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01570498 RMS(Int)= 0.00035802 Iteration 2 RMS(Cart)= 0.00038988 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91975 -0.00004 0.00008 0.00000 0.00008 2.91983 R2 2.90634 -0.00009 -0.00008 0.00000 -0.00008 2.90626 R3 2.89741 0.00000 0.00009 0.00000 0.00009 2.89749 R4 2.72666 -0.00003 -0.00041 0.00000 -0.00041 2.72625 R5 2.87980 0.00000 0.00026 0.00000 0.00026 2.88007 R6 2.06521 -0.00000 0.00011 0.00000 0.00011 2.06531 R7 2.06264 -0.00002 -0.00027 0.00000 -0.00027 2.06237 R8 2.86733 0.00020 0.00065 0.00000 0.00065 2.86798 R9 2.06989 -0.00004 0.00012 0.00000 0.00012 2.07001 R10 2.07081 -0.00012 -0.00062 0.00000 -0.00062 2.07019 R11 2.86396 0.00002 -0.00008 0.00000 -0.00008 2.86388 R12 2.29075 0.00005 -0.00001 0.00000 -0.00001 2.29074 R13 2.05716 -0.00010 -0.00026 0.00000 -0.00026 2.05689 R14 2.06788 0.00002 -0.00017 0.00000 -0.00017 2.06771 R15 2.06528 0.00002 0.00030 0.00000 0.00030 2.06558 R16 2.63566 -0.00004 0.00011 0.00000 0.00011 2.63577 R17 2.64588 -0.00001 -0.00017 0.00000 -0.00017 2.64571 R18 2.63491 0.00001 -0.00009 0.00000 -0.00009 2.63483 R19 2.04393 0.00002 0.00002 0.00000 0.00002 2.04395 R20 2.62271 -0.00002 0.00006 0.00000 0.00006 2.62277 R21 2.04790 -0.00001 -0.00000 0.00000 -0.00000 2.04789 R22 2.63255 0.00004 -0.00003 0.00000 -0.00003 2.63252 R23 2.04754 0.00000 -0.00000 0.00000 -0.00000 2.04754 R24 2.62203 -0.00004 0.00003 0.00000 0.00003 2.62206 R25 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R26 2.04659 0.00001 0.00003 0.00000 0.00003 2.04662 R27 2.63417 -0.00001 0.00004 0.00000 0.00004 2.63421 R28 2.64103 0.00000 -0.00007 0.00000 -0.00007 2.64096 R29 2.63336 -0.00003 -0.00008 0.00000 -0.00008 2.63328 R30 2.04247 -0.00001 -0.00002 0.00000 -0.00002 2.04246 R31 2.62486 -0.00000 0.00003 0.00000 0.00003 2.62490 R32 2.04837 0.00000 -0.00000 0.00000 -0.00000 2.04837 R33 2.63103 -0.00000 -0.00005 0.00000 -0.00005 2.63098 R34 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R35 2.62472 -0.00002 0.00002 0.00000 0.00002 2.62474 R36 2.04795 0.00000 0.00001 0.00000 0.00001 2.04796 R37 2.04838 0.00000 -0.00002 0.00000 -0.00002 2.04836 R38 1.82201 0.00001 0.00001 0.00000 0.00001 1.82202 A1 1.96705 -0.00004 -0.00016 0.00000 -0.00016 1.96689 A2 1.92725 0.00003 0.00009 0.00000 0.00009 1.92734 A3 1.89444 0.00001 0.00033 0.00000 0.00033 1.89476 A4 1.91714 -0.00001 -0.00045 0.00000 -0.00045 1.91669 A5 1.89080 0.00001 0.00007 0.00000 0.00007 1.89086 A6 1.86375 0.00000 0.00015 0.00000 0.00015 1.86390 A7 1.98195 -0.00007 -0.00048 0.00000 -0.00048 1.98147 A8 1.89961 -0.00000 -0.00037 0.00000 -0.00037 1.89923 A9 1.91945 0.00001 0.00034 0.00000 0.00034 1.91978 A10 1.90089 0.00006 0.00083 0.00000 0.00083 1.90172 A11 1.90406 0.00003 -0.00005 0.00000 -0.00005 1.90400 A12 1.85341 -0.00002 -0.00024 0.00000 -0.00024 1.85318 A13 1.98359 -0.00012 -0.00063 0.00000 -0.00063 1.98296 A14 1.94627 -0.00003 -0.00180 0.00000 -0.00180 1.94447 A15 1.92856 -0.00006 0.00053 0.00000 0.00053 1.92909 A16 1.88724 0.00008 -0.00136 0.00000 -0.00136 1.88588 A17 1.87782 0.00014 0.00327 0.00000 0.00327 1.88109 A18 1.83290 -0.00000 0.00018 0.00000 0.00017 1.83308 A19 2.02864 -0.00003 0.00028 0.00000 0.00028 2.02892 A20 2.13632 -0.00019 -0.00076 0.00000 -0.00076 2.13556 A21 2.11821 0.00022 0.00049 0.00000 0.00049 2.11870 A22 1.92062 -0.00020 -0.00072 0.00000 -0.00072 1.91990 A23 1.91053 0.00003 0.00284 0.00000 0.00284 1.91337 A24 1.93704 0.00017 -0.00211 0.00000 -0.00211 1.93494 A25 1.90497 0.00010 0.00242 0.00000 0.00242 1.90739 A26 1.92086 0.00011 -0.00054 0.00000 -0.00054 1.92033 A27 1.86888 -0.00020 -0.00181 0.00000 -0.00181 1.86707 A28 2.15464 -0.00003 -0.00021 0.00000 -0.00021 2.15444 A29 2.06372 -0.00000 0.00020 0.00000 0.00020 2.06391 A30 2.06479 0.00003 0.00001 0.00000 0.00001 2.06481 A31 2.10756 -0.00001 0.00002 0.00000 0.00002 2.10758 A32 2.10500 0.00001 0.00002 0.00000 0.00002 2.10503 A33 2.07062 -0.00000 -0.00004 0.00000 -0.00004 2.07057 A34 2.10073 -0.00000 -0.00001 0.00000 -0.00001 2.10072 A35 2.08553 -0.00001 -0.00005 0.00000 -0.00005 2.08547 A36 2.09693 0.00002 0.00006 0.00000 0.00006 2.09699 A37 2.08382 -0.00001 -0.00007 0.00000 -0.00007 2.08375 A38 2.09972 0.00002 0.00008 0.00000 0.00008 2.09980 A39 2.09965 -0.00001 -0.00001 0.00000 -0.00001 2.09964 A40 2.09753 0.00001 0.00009 0.00000 0.00009 2.09763 A41 2.09603 -0.00001 0.00002 0.00000 0.00002 2.09605 A42 2.08961 -0.00000 -0.00011 0.00000 -0.00011 2.08949 A43 2.11193 -0.00002 -0.00005 0.00000 -0.00005 2.11188 A44 2.08008 -0.00000 0.00013 0.00000 0.00013 2.08021 A45 2.09117 0.00002 -0.00008 0.00000 -0.00008 2.09109 A46 2.12383 0.00003 0.00001 0.00000 0.00001 2.12384 A47 2.08925 -0.00003 -0.00002 0.00000 -0.00002 2.08922 A48 2.07003 0.00000 0.00002 0.00000 0.00002 2.07005 A49 2.10388 -0.00001 -0.00001 0.00000 -0.00001 2.10387 A50 2.08295 0.00001 0.00001 0.00000 0.00001 2.08296 A51 2.09635 -0.00001 0.00000 0.00000 0.00000 2.09635 A52 2.10235 0.00001 -0.00000 0.00000 -0.00000 2.10235 A53 2.08565 -0.00001 -0.00005 0.00000 -0.00005 2.08560 A54 2.09519 0.00001 0.00005 0.00000 0.00005 2.09523 A55 2.08297 0.00000 0.00000 0.00000 0.00000 2.08298 A56 2.10099 0.00001 0.00008 0.00000 0.00008 2.10106 A57 2.09921 -0.00001 -0.00008 0.00000 -0.00008 2.09913 A58 2.09759 -0.00001 0.00000 0.00000 0.00000 2.09760 A59 2.09674 0.00001 0.00002 0.00000 0.00002 2.09675 A60 2.08883 0.00001 -0.00002 0.00000 -0.00002 2.08881 A61 2.10953 0.00000 -0.00002 0.00000 -0.00002 2.10951 A62 2.09268 0.00000 0.00017 0.00000 0.00017 2.09284 A63 2.08086 -0.00001 -0.00014 0.00000 -0.00014 2.08071 A64 1.87761 -0.00002 0.00001 0.00000 0.00001 1.87762 D1 -3.07928 -0.00001 -0.00022 0.00000 -0.00022 -3.07950 D2 -0.95885 0.00001 0.00025 0.00000 0.00025 -0.95860 D3 1.06481 -0.00001 -0.00006 0.00000 -0.00006 1.06475 D4 1.05260 0.00001 0.00041 0.00000 0.00041 1.05301 D5 -3.11015 0.00004 0.00088 0.00000 0.00088 -3.10927 D6 -1.08649 0.00001 0.00057 0.00000 0.00057 -1.08592 D7 -0.98488 -0.00002 -0.00001 0.00000 -0.00001 -0.98490 D8 1.13555 0.00001 0.00046 0.00000 0.00046 1.13600 D9 -3.12398 -0.00001 0.00015 0.00000 0.00015 -3.12383 D10 -0.14277 -0.00000 -0.00120 0.00000 -0.00120 -0.14398 D11 2.98973 0.00002 -0.00043 0.00000 -0.00043 2.98930 D12 2.01415 -0.00000 -0.00153 0.00000 -0.00153 2.01262 D13 -1.13653 0.00001 -0.00076 0.00000 -0.00076 -1.13729 D14 -2.23927 -0.00000 -0.00156 0.00000 -0.00156 -2.24083 D15 0.89324 0.00002 -0.00079 0.00000 -0.00079 0.89245 D16 -1.98631 -0.00003 -0.00205 0.00000 -0.00205 -1.98836 D17 1.14130 -0.00002 -0.00137 0.00000 -0.00137 1.13993 D18 2.11685 0.00001 -0.00160 0.00000 -0.00160 2.11525 D19 -1.03873 0.00002 -0.00091 0.00000 -0.00091 -1.03964 D20 0.07012 0.00001 -0.00153 0.00000 -0.00153 0.06860 D21 -3.08545 0.00001 -0.00084 0.00000 -0.00084 -3.08630 D22 -1.33680 0.00004 0.00207 0.00000 0.00207 -1.33473 D23 0.80447 0.00001 0.00212 0.00000 0.00212 0.80659 D24 2.86851 0.00000 0.00171 0.00000 0.00171 2.87022 D25 3.05222 0.00002 0.00449 0.00000 0.00449 3.05671 D26 -1.09235 0.00001 0.00085 0.00000 0.00085 -1.09150 D27 0.93929 -0.00004 0.00030 0.00000 0.00030 0.93959 D28 0.93250 0.00002 0.00469 0.00000 0.00469 0.93720 D29 3.07112 0.00002 0.00105 0.00000 0.00105 3.07217 D30 -1.18043 -0.00004 0.00050 0.00000 0.00050 -1.17993 D31 -1.08340 0.00000 0.00455 0.00000 0.00455 -1.07885 D32 1.05521 -0.00000 0.00091 0.00000 0.00091 1.05612 D33 3.08686 -0.00006 0.00036 0.00000 0.00036 3.08721 D34 3.04576 0.00001 0.02303 0.00000 0.02303 3.06879 D35 -0.09174 0.00001 0.02272 0.00000 0.02272 -0.06902 D36 0.87494 0.00007 0.02681 0.00000 0.02681 0.90175 D37 -2.26256 0.00007 0.02649 0.00000 0.02649 -2.23607 D38 -1.09632 -0.00004 0.02567 0.00000 0.02566 -1.07065 D39 2.04937 -0.00004 0.02535 0.00000 0.02535 2.07472 D40 2.98472 0.00003 0.03410 0.00000 0.03410 3.01882 D41 -1.20495 0.00005 0.03842 0.00000 0.03842 -1.16653 D42 0.85422 -0.00008 0.03668 0.00000 0.03668 0.89090 D43 -0.16092 0.00003 0.03441 0.00000 0.03441 -0.12651 D44 1.93260 0.00005 0.03873 0.00000 0.03873 1.97133 D45 -2.29142 -0.00008 0.03699 0.00000 0.03699 -2.25443 D46 3.13134 0.00004 0.00131 0.00000 0.00131 3.13265 D47 -0.00596 0.00002 0.00056 0.00000 0.00056 -0.00540 D48 -0.00116 0.00002 0.00054 0.00000 0.00054 -0.00062 D49 -3.13846 -0.00000 -0.00021 0.00000 -0.00021 -3.13867 D50 -3.12872 -0.00002 -0.00081 0.00000 -0.00081 -3.12953 D51 0.01369 -0.00002 -0.00077 0.00000 -0.00077 0.01292 D52 0.00427 -0.00000 -0.00008 0.00000 -0.00008 0.00419 D53 -3.13651 -0.00000 -0.00004 0.00000 -0.00004 -3.13655 D54 -0.00153 -0.00002 -0.00068 0.00000 -0.00068 -0.00221 D55 -3.14028 -0.00001 -0.00049 0.00000 -0.00049 -3.14076 D56 3.13586 -0.00000 0.00005 0.00000 0.00005 3.13591 D57 -0.00289 0.00001 0.00025 0.00000 0.00025 -0.00264 D58 0.00117 0.00001 0.00036 0.00000 0.00036 0.00152 D59 -3.14100 0.00001 0.00027 0.00000 0.00027 -3.14073 D60 3.13989 0.00000 0.00016 0.00000 0.00016 3.14005 D61 -0.00227 -0.00000 0.00007 0.00000 0.00007 -0.00220 D62 0.00191 0.00000 0.00010 0.00000 0.00010 0.00201 D63 3.13863 -0.00001 -0.00003 0.00000 -0.00003 3.13861 D64 -3.13911 0.00000 0.00019 0.00000 0.00019 -3.13892 D65 -0.00239 -0.00001 0.00006 0.00000 0.00006 -0.00232 D66 -0.00469 -0.00001 -0.00024 0.00000 -0.00024 -0.00493 D67 3.13608 -0.00001 -0.00028 0.00000 -0.00028 3.13581 D68 -3.14143 0.00000 -0.00011 0.00000 -0.00011 -3.14154 D69 -0.00066 0.00000 -0.00015 0.00000 -0.00015 -0.00081 D70 3.12401 0.00001 0.00078 0.00000 0.00078 3.12479 D71 -0.02008 0.00000 0.00100 0.00000 0.00100 -0.01908 D72 -0.00375 0.00000 0.00011 0.00000 0.00011 -0.00365 D73 3.13535 0.00000 0.00032 0.00000 0.00032 3.13567 D74 -3.12223 0.00001 -0.00048 0.00000 -0.00048 -3.12271 D75 0.03664 -0.00001 -0.00098 0.00000 -0.00098 0.03566 D76 0.00581 0.00001 0.00018 0.00000 0.00018 0.00599 D77 -3.11850 -0.00000 -0.00032 0.00000 -0.00032 -3.11882 D78 -0.00088 -0.00001 -0.00022 0.00000 -0.00022 -0.00110 D79 3.13956 0.00000 0.00007 0.00000 0.00007 3.13963 D80 -3.13996 -0.00001 -0.00043 0.00000 -0.00043 -3.14040 D81 0.00048 0.00000 -0.00015 0.00000 -0.00015 0.00033 D82 0.00353 0.00001 0.00003 0.00000 0.00003 0.00356 D83 3.14027 0.00000 0.00002 0.00000 0.00002 3.14029 D84 -3.13690 -0.00000 -0.00025 0.00000 -0.00025 -3.13716 D85 -0.00016 -0.00001 -0.00027 0.00000 -0.00027 -0.00043 D86 -0.00150 0.00001 0.00026 0.00000 0.00026 -0.00124 D87 3.13280 -0.00000 0.00019 0.00000 0.00019 3.13299 D88 -3.13824 0.00001 0.00027 0.00000 0.00027 -3.13797 D89 -0.00394 -0.00000 0.00020 0.00000 0.00020 -0.00374 D90 -0.00322 -0.00001 -0.00037 0.00000 -0.00037 -0.00359 D91 3.12120 0.00000 0.00013 0.00000 0.00013 3.12133 D92 -3.13756 -0.00001 -0.00030 0.00000 -0.00030 -3.13786 D93 -0.01313 0.00001 0.00020 0.00000 0.00020 -0.01293 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.121193 0.001800 NO RMS Displacement 0.015727 0.001200 NO Predicted change in Energy=-2.563325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015613 0.020853 0.001969 2 6 0 0.003950 0.050234 1.546755 3 6 0 1.396577 0.046729 2.165909 4 6 0 1.390712 0.193322 3.676472 5 6 0 2.737864 0.099107 4.364257 6 1 0 2.634244 0.340214 5.420608 7 1 0 3.132347 -0.916395 4.262366 8 1 0 3.461775 0.771138 3.896176 9 8 0 0.370930 0.371915 4.307024 10 1 0 1.943053 -0.869097 1.915853 11 1 0 2.002535 0.860734 1.753200 12 1 0 -0.529831 0.944442 1.878326 13 1 0 -0.560093 -0.800965 1.931950 14 6 0 -1.394938 0.112874 -0.603917 15 6 0 -2.563314 0.044907 0.154839 16 6 0 -3.814521 0.145272 -0.452167 17 6 0 -3.916172 0.317606 -1.825581 18 6 0 -2.756002 0.387691 -2.593521 19 6 0 -1.511618 0.283459 -1.988628 20 1 0 -0.613721 0.333371 -2.592147 21 1 0 -2.822133 0.519309 -3.667235 22 1 0 -4.888913 0.396297 -2.296302 23 1 0 -4.708994 0.090551 0.157198 24 1 0 -2.516524 -0.083628 1.227764 25 6 0 0.717117 -1.245211 -0.503943 26 6 0 1.921932 -1.185275 -1.202490 27 6 0 2.549082 -2.352405 -1.634068 28 6 0 1.982960 -3.593705 -1.373110 29 6 0 0.778241 -3.661775 -0.678563 30 6 0 0.151997 -2.498100 -0.250932 31 1 0 -0.794932 -2.568324 0.271885 32 1 0 0.321153 -4.623077 -0.474977 33 1 0 2.471026 -4.500420 -1.710302 34 1 0 3.484610 -2.285959 -2.177502 35 1 0 2.366801 -0.222261 -1.409548 36 8 0 0.787700 1.143212 -0.472890 37 1 0 0.241333 1.932295 -0.380914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545110 0.000000 3 C 2.567172 1.524065 0.000000 4 C 3.927164 2.545442 1.517671 0.000000 5 C 5.142599 3.926193 2.575757 1.515501 0.000000 6 H 6.026680 4.691404 3.494427 2.147082 1.088461 7 H 5.361292 4.253914 2.887150 2.146634 1.094186 8 H 5.253933 4.242173 2.789916 2.161352 1.093057 9 O 4.333935 2.803076 2.396261 1.212206 2.383290 10 H 2.858319 2.177504 1.095400 2.129225 2.750241 11 H 2.778501 2.166534 1.095499 2.125734 2.817517 12 H 2.161305 1.092917 2.144678 2.736055 4.191930 13 H 2.175235 1.091357 2.145199 2.799572 4.195565 14 C 1.537927 2.566360 3.933049 5.107646 6.462429 15 C 2.583566 2.920326 4.441300 5.297004 6.769389 16 C 3.858970 4.311084 5.832631 6.643977 8.132271 17 C 4.345910 5.177982 6.650614 7.645328 9.090546 18 C 3.814837 4.987293 6.325531 7.519696 8.869978 19 C 2.522672 3.853606 5.076793 6.365926 7.645341 20 H 2.687595 4.194305 5.173254 6.582777 7.725254 21 H 4.665225 5.949157 7.214321 8.472566 9.777269 22 H 5.429308 6.231289 7.716276 8.668848 10.130108 23 H 4.727670 4.913689 6.427663 7.042888 8.553076 24 H 2.815175 2.544104 4.026099 4.619455 6.122056 25 C 1.533288 2.528270 3.042841 4.472021 5.439667 26 C 2.557248 3.572603 3.624906 5.097744 5.770966 27 C 3.837634 4.729483 4.639390 6.002032 6.482704 28 C 4.338932 5.071528 5.110896 6.339607 6.864701 29 C 3.821841 4.396656 4.714484 5.848352 6.588959 30 C 2.535288 3.122116 3.723742 4.919621 5.893400 31 H 2.726477 3.019993 3.902376 4.898463 6.028544 32 H 4.678345 5.101750 5.471554 6.447959 7.180368 33 H 5.422438 6.115827 6.070915 7.226038 7.624114 34 H 4.701639 5.607395 5.354113 6.693299 7.002912 35 H 2.753102 3.794345 3.714510 5.195485 5.794635 36 O 1.442671 2.426485 2.921689 4.299200 5.318955 37 H 1.962437 2.704517 3.372871 4.561522 5.666559 6 7 8 9 10 6 H 0.000000 7 H 1.780084 0.000000 8 H 1.787287 1.757950 0.000000 9 O 2.522631 3.047484 3.143484 0.000000 10 H 3.771405 2.631119 2.986398 3.119195 0.000000 11 H 3.757643 3.275756 2.594177 3.069706 1.738479 12 H 4.787926 4.749518 4.476011 2.652872 3.066837 13 H 4.865883 4.367869 4.743956 2.807744 2.504125 14 C 7.251269 6.725803 6.653707 5.225202 4.296009 15 C 7.404738 7.087767 7.129286 5.094837 4.923811 16 C 8.724338 8.462444 8.499664 6.341867 6.307624 17 C 9.768097 9.395077 9.347635 7.482716 7.052454 18 C 9.658326 9.131072 8.995773 7.575979 6.632878 19 C 8.490476 7.879150 7.720324 6.571686 5.339299 20 H 8.646014 7.910707 7.674610 6.969188 5.320251 21 H 10.601558 10.019764 9.836468 8.591052 7.470310 22 H 10.777372 10.444133 10.402946 8.442183 8.125222 23 H 9.038195 8.908029 9.011361 6.565505 6.947195 24 H 6.655073 6.466225 6.602356 4.245792 4.580203 25 C 6.425671 5.353425 5.564158 5.087272 2.738574 26 C 6.833735 5.603754 5.674069 5.931710 3.134402 27 C 7.551550 6.096742 6.416629 6.889327 3.894792 28 C 7.877468 6.344106 7.000295 7.112574 4.271107 29 C 7.527320 6.123047 6.912330 6.425934 3.985828 30 C 6.810576 5.635081 6.232259 5.390721 3.249075 31 H 6.835802 5.837494 6.512069 5.127044 3.617535 32 H 8.046277 6.639633 7.620239 6.915197 4.736981 33 H 8.620223 6.996809 7.759092 8.022360 5.158900 34 H 8.084008 6.593307 6.799701 7.668661 4.597765 35 H 6.858494 5.765284 5.507860 6.084056 3.414125 36 O 6.227989 5.671155 5.135937 4.859647 3.330213 37 H 6.474443 6.167094 5.478415 4.942504 4.002347 11 12 13 14 15 11 H 0.000000 12 H 2.536837 0.000000 13 H 3.059454 1.746492 0.000000 14 C 4.202156 2.757072 2.821824 0.000000 15 C 4.905844 2.813294 2.808294 1.394787 0.000000 16 C 6.262082 4.105978 4.143752 2.424554 1.394292 17 C 6.937849 5.057583 5.160766 2.809092 2.413845 18 C 6.462308 5.026253 5.168636 2.426219 2.776348 19 C 5.165636 4.044025 4.177596 1.400050 2.399463 20 H 5.099504 4.512823 4.664445 2.147551 3.380836 21 H 7.264648 6.015699 6.181490 3.403820 3.860090 22 H 8.006636 6.060493 6.168487 3.892603 3.397054 23 H 6.941544 4.599653 4.599775 3.400406 2.146167 24 H 4.646483 2.329615 2.199562 2.156763 1.081610 25 C 3.343949 3.467659 2.786071 2.512999 3.586031 26 C 3.595657 4.476412 4.016573 3.611802 4.844907 27 C 4.700697 5.717151 4.978998 4.763833 5.923165 28 C 5.442079 6.122151 5.018958 5.073518 6.020194 29 C 5.278773 5.428256 4.097578 4.356174 5.059648 30 C 4.326985 4.104842 2.855226 3.055290 3.742252 31 H 4.666749 3.871751 2.436088 2.883724 3.157507 32 H 6.153372 6.104054 4.602003 5.038931 5.523304 33 H 6.399788 7.178434 6.011626 6.119825 7.034439 34 H 5.248679 6.557512 5.954193 5.660438 6.888405 35 H 3.362818 4.534511 4.479645 3.861611 5.179259 36 O 2.551684 2.702520 3.373370 2.417162 3.581845 37 H 2.967241 2.583547 3.669105 2.457113 3.422763 16 17 18 19 20 16 C 0.000000 17 C 1.387911 0.000000 18 C 2.400963 1.393068 0.000000 19 C 2.771853 2.410317 1.387533 0.000000 20 H 3.854869 3.390288 2.142970 1.083026 0.000000 21 H 3.385468 2.151580 1.083771 2.142614 2.463224 22 H 2.148992 1.083511 2.153537 3.393157 4.285878 23 H 1.083698 2.147448 3.386580 3.855515 4.938534 24 H 2.135266 3.382738 3.857682 3.389657 4.287922 25 C 4.740450 5.065223 4.369812 3.083567 2.936604 26 C 5.936349 6.060557 5.127597 3.816342 3.266032 27 C 6.937631 6.997510 6.047527 4.854151 4.258477 28 C 6.959805 7.092450 6.308619 5.255791 4.863201 29 C 5.969784 6.260083 5.705796 4.746008 4.643333 30 C 4.770868 5.192082 4.719319 3.677537 3.752977 31 H 4.123806 4.740263 4.560084 3.708939 4.081096 32 H 6.312011 6.647511 6.250192 5.451998 5.470171 33 H 7.916657 8.001435 7.210792 6.230924 5.801624 34 H 7.884477 7.853277 6.801963 5.621376 4.881509 35 H 6.265813 6.319833 5.293103 3.953887 3.254347 36 O 4.709220 4.963649 4.198298 2.885048 2.666660 37 H 4.432661 4.688190 4.033044 2.894174 2.859585 21 22 23 24 25 21 H 0.000000 22 H 2.483176 0.000000 23 H 4.286066 2.479015 0.000000 24 H 4.941452 4.275231 2.446094 0.000000 25 C 5.064212 6.110210 5.627081 3.847664 0.000000 26 C 5.611304 7.077105 6.888082 5.178770 1.393966 27 C 6.421095 7.957241 7.864880 6.244822 2.420570 28 C 6.728211 7.999690 7.790882 6.271407 2.805929 29 C 6.275055 7.155534 6.699865 5.224241 2.423636 30 C 5.442549 6.162130 5.522401 3.890658 1.397536 31 H 5.399971 5.669678 4.733144 3.170378 2.153794 32 H 6.820183 7.460304 6.922450 5.617681 3.401118 33 H 7.552801 8.859455 8.724521 7.281205 3.889458 34 H 7.061433 8.793434 8.844985 7.242907 3.397495 35 H 5.707199 7.335825 7.253925 5.551712 2.141963 36 O 4.860452 6.008881 5.631940 3.913472 2.389667 37 H 4.709698 5.687479 5.309174 3.775920 3.215283 26 27 28 29 30 26 C 0.000000 27 C 1.393474 0.000000 28 C 2.415238 1.389035 0.000000 29 C 2.777694 2.400690 1.392256 0.000000 30 C 2.400343 2.771337 2.410822 1.388952 0.000000 31 H 3.386437 3.855088 3.387344 2.138658 1.083947 32 H 3.861380 3.385721 2.151244 1.083734 2.143440 33 H 3.398465 2.150784 1.083530 2.152518 3.393662 34 H 2.145720 1.083950 2.147602 3.385870 3.855254 35 H 1.080822 2.149686 3.393419 3.858512 3.380413 36 O 2.690845 4.082908 4.967638 4.809396 3.703044 37 H 3.635745 5.025411 5.878298 5.627653 4.433202 31 32 33 34 35 31 H 0.000000 32 H 2.454681 0.000000 33 H 4.281184 2.482544 0.000000 34 H 4.938998 4.285810 2.479811 0.000000 35 H 4.281096 4.942194 4.289983 2.469432 0.000000 36 O 4.103037 5.785132 6.017919 4.683827 2.288101 37 H 4.664286 6.556532 6.936758 5.616069 3.196532 36 37 36 O 0.000000 37 H 0.964172 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.175042 -0.226782 0.550680 2 6 0 0.945603 -1.094716 -0.064306 3 6 0 2.347511 -0.654135 0.339818 4 6 0 3.443501 -1.573494 -0.167045 5 6 0 4.867371 -1.138964 0.116715 6 1 0 5.561746 -1.924066 -0.176891 7 1 0 5.092770 -0.228107 -0.446115 8 1 0 4.997935 -0.900450 1.175412 9 8 0 3.204079 -2.597800 -0.769473 10 1 0 2.565114 0.359943 -0.012597 11 1 0 2.433833 -0.600416 1.430588 12 1 0 0.796912 -2.132677 0.243908 13 1 0 0.868867 -1.086784 -1.152933 14 6 0 -1.582171 -0.739975 0.201625 15 6 0 -1.821585 -1.762815 -0.715934 16 6 0 -3.121193 -2.191795 -0.982475 17 6 0 -4.199930 -1.606755 -0.334130 18 6 0 -3.972888 -0.584802 0.584948 19 6 0 -2.679358 -0.156052 0.846104 20 1 0 -2.510223 0.642594 1.557795 21 1 0 -4.807043 -0.118046 1.095714 22 1 0 -5.209449 -1.941327 -0.541320 23 1 0 -3.283572 -2.988714 -1.698684 24 1 0 -1.001283 -2.241851 -1.233145 25 6 0 -0.028147 1.232471 0.103496 26 6 0 0.280369 2.247790 1.007425 27 6 0 0.427915 3.563131 0.571675 28 6 0 0.270853 3.881775 -0.771163 29 6 0 -0.040274 2.873782 -1.679749 30 6 0 -0.189983 1.563261 -1.244649 31 1 0 -0.450918 0.794035 -1.962386 32 1 0 -0.173537 3.109331 -2.729147 33 1 0 0.384660 4.905146 -1.108502 34 1 0 0.666121 4.339617 1.289502 35 1 0 0.402714 2.006254 2.053784 36 8 0 -0.030371 -0.239465 1.986023 37 1 0 -0.359608 -1.087913 2.304404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4345112 0.2910314 0.2060650 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8258789882 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.70D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000151 -0.000017 -0.000619 Ang= -0.07 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) = -809.336676087 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0042 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 -0.000047257 -0.000094154 0.000043036 2 6 0.000054208 0.000036699 -0.000017215 3 6 0.000058857 0.000047195 -0.000048869 4 6 0.000001091 -0.000022651 0.000206347 5 6 0.000003696 0.000081526 0.000054055 6 1 -0.000058313 -0.000015314 -0.000046129 7 1 0.000045916 0.000013591 -0.000050552 8 1 0.000062330 -0.000072112 -0.000029417 9 8 -0.000071935 0.000004446 -0.000051826 10 1 -0.000019687 0.000005161 -0.000010096 11 1 -0.000042112 -0.000048371 -0.000042049 12 1 -0.000026276 -0.000017945 0.000005906 13 1 -0.000012132 -0.000006064 -0.000015715 14 6 -0.000044352 0.000020948 0.000111873 15 6 0.000085506 0.000004914 -0.000005282 16 6 -0.000041677 -0.000017078 -0.000067275 17 6 -0.000028365 -0.000010835 0.000066282 18 6 0.000070341 0.000008812 -0.000002744 19 6 -0.000035871 0.000001735 -0.000086054 20 1 0.000012185 0.000005161 0.000019078 21 1 -0.000011199 -0.000010787 0.000000875 22 1 0.000001772 0.000006391 -0.000004469 23 1 0.000006311 0.000003342 0.000006665 24 1 -0.000005284 0.000003211 0.000007782 25 6 0.000025805 0.000042161 -0.000026297 26 6 -0.000016507 0.000003260 0.000025562 27 6 -0.000011857 -0.000014717 -0.000003136 28 6 0.000015289 0.000013684 -0.000010941 29 6 -0.000016386 0.000006493 0.000025474 30 6 -0.000000325 -0.000039060 -0.000010921 31 1 -0.000001930 0.000007920 -0.000000235 32 1 0.000000136 0.000000436 -0.000003999 33 1 0.000002298 0.000002014 0.000000201 34 1 0.000001895 0.000004456 0.000000385 35 1 0.000002459 -0.000000352 -0.000010299 36 8 0.000044798 0.000044134 -0.000048334 37 1 -0.000003426 0.000001752 0.000018334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206347 RMS 0.000040043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107519 RMS 0.000022108 Search for a local minimum. Step number 33 out of a maximum of 205 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 16 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.45D-06 DEPred=-2.56D-06 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.0291D-01 3.2803D-01 Trust test= 9.56D-01 RLast= 1.09D-01 DXMaxT set to 2.03D-01 ITU= 1 -1 -1 1 -1 1 0 1 1 0 0 -1 1 -1 1 -1 1 1 1 0 ITU= 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00021 0.00167 0.00223 0.00266 0.00338 Eigenvalues --- 0.00397 0.00672 0.01544 0.01718 0.01981 Eigenvalues --- 0.02101 0.02148 0.02170 0.02175 0.02187 Eigenvalues --- 0.02197 0.02204 0.02206 0.02210 0.02211 Eigenvalues --- 0.02220 0.02228 0.02276 0.02297 0.02514 Eigenvalues --- 0.02802 0.03728 0.03847 0.04824 0.05262 Eigenvalues --- 0.05391 0.06448 0.07305 0.08044 0.08474 Eigenvalues --- 0.09428 0.10124 0.12196 0.13230 0.15284 Eigenvalues --- 0.15843 0.15981 0.15986 0.15998 0.16001 Eigenvalues --- 0.16001 0.16005 0.16018 0.16032 0.16040 Eigenvalues --- 0.16117 0.16299 0.16932 0.17334 0.18554 Eigenvalues --- 0.21466 0.21918 0.21997 0.22008 0.22035 Eigenvalues --- 0.22672 0.23424 0.23875 0.24623 0.24877 Eigenvalues --- 0.26207 0.26327 0.28223 0.29753 0.30326 Eigenvalues --- 0.31003 0.32038 0.33002 0.34098 0.34281 Eigenvalues --- 0.34321 0.34485 0.34785 0.34815 0.35083 Eigenvalues --- 0.35476 0.35515 0.35518 0.35546 0.35556 Eigenvalues --- 0.35564 0.35574 0.35582 0.36129 0.36173 Eigenvalues --- 0.39952 0.42393 0.42463 0.43137 0.43745 Eigenvalues --- 0.45682 0.46321 0.46840 0.46930 0.47027 Eigenvalues --- 0.47235 0.47491 0.47648 0.54889 0.99185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.99497204D-07. 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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.09794 0.84667 1.05540 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00850546 RMS(Int)= 0.00010788 Iteration 2 RMS(Cart)= 0.00011572 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91983 -0.00004 -0.00017 -0.00004 -0.00021 2.91963 R2 2.90626 -0.00003 -0.00002 -0.00003 -0.00005 2.90621 R3 2.89749 -0.00002 -0.00006 -0.00001 -0.00007 2.89743 R4 2.72625 0.00007 0.00021 -0.00008 0.00013 2.72639 R5 2.88007 -0.00003 -0.00007 0.00001 -0.00006 2.88001 R6 2.06531 0.00000 0.00011 -0.00001 0.00010 2.06542 R7 2.06237 0.00001 -0.00007 -0.00001 -0.00008 2.06228 R8 2.86798 0.00008 0.00016 0.00020 0.00036 2.86834 R9 2.07001 -0.00001 0.00012 -0.00006 0.00006 2.07007 R10 2.07019 -0.00004 -0.00020 -0.00006 -0.00027 2.06993 R11 2.86388 0.00001 -0.00000 0.00000 -0.00000 2.86388 R12 2.29074 0.00003 0.00001 0.00001 0.00002 2.29076 R13 2.05689 -0.00004 -0.00006 -0.00007 -0.00013 2.05676 R14 2.06771 0.00001 -0.00020 0.00007 -0.00013 2.06758 R15 2.06558 0.00001 0.00023 -0.00004 0.00019 2.06577 R16 2.63577 -0.00005 -0.00011 -0.00000 -0.00012 2.63565 R17 2.64571 0.00005 0.00011 -0.00003 0.00008 2.64579 R18 2.63483 0.00004 0.00009 0.00000 0.00009 2.63492 R19 2.04395 0.00001 0.00002 0.00000 0.00002 2.04397 R20 2.62277 -0.00004 -0.00008 0.00000 -0.00007 2.62270 R21 2.04789 -0.00000 -0.00000 -0.00000 -0.00001 2.04789 R22 2.63252 0.00004 0.00008 0.00001 0.00008 2.63260 R23 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R24 2.62206 -0.00004 -0.00007 -0.00001 -0.00009 2.62197 R25 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R26 2.04662 0.00000 -0.00001 0.00001 -0.00000 2.04662 R27 2.63421 -0.00002 -0.00004 -0.00001 -0.00005 2.63417 R28 2.64096 0.00002 0.00005 0.00000 0.00005 2.64101 R29 2.63328 0.00000 0.00001 -0.00002 -0.00001 2.63328 R30 2.04246 0.00000 0.00000 0.00000 0.00001 2.04246 R31 2.62490 -0.00001 -0.00003 0.00001 -0.00002 2.62487 R32 2.04837 0.00000 0.00000 0.00000 0.00001 2.04837 R33 2.63098 0.00001 0.00003 -0.00000 0.00003 2.63101 R34 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R35 2.62474 -0.00002 -0.00003 0.00000 -0.00003 2.62471 R36 2.04796 -0.00000 -0.00001 0.00000 -0.00000 2.04796 R37 2.04836 0.00000 -0.00000 0.00000 -0.00000 2.04836 R38 1.82202 0.00000 0.00001 0.00002 0.00003 1.82205 A1 1.96689 -0.00002 -0.00010 -0.00002 -0.00012 1.96677 A2 1.92734 0.00001 0.00004 0.00005 0.00009 1.92743 A3 1.89476 0.00001 0.00010 0.00004 0.00014 1.89490 A4 1.91669 0.00001 0.00007 -0.00006 0.00001 1.91671 A5 1.89086 0.00001 -0.00001 0.00001 0.00000 1.89087 A6 1.86390 -0.00001 -0.00011 -0.00002 -0.00013 1.86378 A7 1.98147 0.00001 0.00017 -0.00006 0.00010 1.98157 A8 1.89923 -0.00000 -0.00013 0.00004 -0.00009 1.89914 A9 1.91978 -0.00001 0.00001 -0.00011 -0.00010 1.91968 A10 1.90172 0.00001 0.00029 0.00011 0.00041 1.90212 A11 1.90400 0.00001 -0.00015 0.00008 -0.00006 1.90394 A12 1.85318 -0.00001 -0.00021 -0.00006 -0.00027 1.85291 A13 1.98296 -0.00005 -0.00018 -0.00011 -0.00029 1.98268 A14 1.94447 -0.00000 -0.00070 -0.00007 -0.00077 1.94371 A15 1.92909 -0.00002 0.00057 -0.00030 0.00028 1.92937 A16 1.88588 0.00002 -0.00115 0.00038 -0.00077 1.88511 A17 1.88109 0.00006 0.00151 0.00013 0.00164 1.88273 A18 1.83308 -0.00000 -0.00002 -0.00000 -0.00003 1.83305 A19 2.02892 -0.00003 0.00003 0.00001 0.00003 2.02896 A20 2.13556 -0.00008 -0.00024 -0.00020 -0.00044 2.13512 A21 2.11870 0.00011 0.00021 0.00019 0.00040 2.11910 A22 1.91990 -0.00008 -0.00018 -0.00023 -0.00039 1.91950 A23 1.91337 0.00001 0.00217 -0.00047 0.00171 1.91508 A24 1.93494 0.00008 -0.00195 0.00068 -0.00127 1.93366 A25 1.90739 0.00004 0.00143 -0.00005 0.00139 1.90878 A26 1.92033 0.00004 -0.00106 0.00057 -0.00048 1.91985 A27 1.86707 -0.00008 -0.00038 -0.00052 -0.00090 1.86617 A28 2.15444 0.00002 0.00009 0.00004 0.00012 2.15456 A29 2.06391 -0.00003 -0.00012 -0.00007 -0.00019 2.06372 A30 2.06481 0.00001 0.00004 0.00003 0.00007 2.06488 A31 2.10758 -0.00001 -0.00004 -0.00002 -0.00006 2.10752 A32 2.10503 0.00001 0.00006 0.00003 0.00009 2.10512 A33 2.07057 -0.00000 -0.00002 -0.00001 -0.00003 2.07054 A34 2.10072 0.00000 0.00001 0.00000 0.00001 2.10073 A35 2.08547 -0.00001 -0.00005 -0.00002 -0.00007 2.08540 A36 2.09699 0.00001 0.00003 0.00002 0.00005 2.09705 A37 2.08375 0.00000 0.00002 -0.00001 0.00001 2.08376 A38 2.09980 0.00000 0.00003 0.00002 0.00005 2.09985 A39 2.09964 -0.00001 -0.00005 -0.00002 -0.00006 2.09958 A40 2.09763 -0.00001 -0.00002 0.00001 -0.00001 2.09761 A41 2.09605 -0.00001 -0.00006 -0.00000 -0.00006 2.09599 A42 2.08949 0.00001 0.00008 -0.00001 0.00007 2.08957 A43 2.11188 -0.00001 -0.00001 -0.00001 -0.00003 2.11185 A44 2.08021 -0.00002 -0.00014 -0.00001 -0.00015 2.08006 A45 2.09109 0.00003 0.00015 0.00003 0.00018 2.09127 A46 2.12384 0.00001 0.00003 0.00003 0.00006 2.12390 A47 2.08922 -0.00001 -0.00004 -0.00003 -0.00006 2.08916 A48 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A49 2.10387 -0.00000 -0.00002 -0.00001 -0.00003 2.10384 A50 2.08296 0.00001 0.00006 0.00002 0.00008 2.08304 A51 2.09635 -0.00001 -0.00004 -0.00001 -0.00005 2.09630 A52 2.10235 0.00001 0.00002 0.00002 0.00003 2.10238 A53 2.08560 -0.00001 -0.00002 -0.00002 -0.00005 2.08556 A54 2.09523 0.00000 0.00001 0.00001 0.00001 2.09525 A55 2.08298 0.00000 0.00000 0.00000 0.00000 2.08298 A56 2.10106 -0.00000 -0.00002 0.00001 -0.00001 2.10105 A57 2.09913 0.00000 0.00002 -0.00001 0.00001 2.09914 A58 2.09760 -0.00001 -0.00002 -0.00002 -0.00004 2.09756 A59 2.09675 0.00000 0.00001 0.00001 0.00002 2.09677 A60 2.08881 0.00001 0.00001 0.00001 0.00002 2.08883 A61 2.10951 0.00000 0.00001 0.00001 0.00003 2.10954 A62 2.09284 -0.00001 -0.00006 0.00000 -0.00005 2.09279 A63 2.08071 0.00001 0.00005 -0.00002 0.00003 2.08074 A64 1.87762 -0.00001 -0.00010 0.00003 -0.00007 1.87755 D1 -3.07950 -0.00000 -0.00027 0.00021 -0.00006 -3.07956 D2 -0.95860 0.00001 0.00012 0.00034 0.00046 -0.95814 D3 1.06475 -0.00000 -0.00021 0.00024 0.00003 1.06478 D4 1.05301 -0.00000 -0.00032 0.00027 -0.00006 1.05296 D5 -3.10927 0.00001 0.00007 0.00040 0.00047 -3.10881 D6 -1.08592 -0.00001 -0.00026 0.00029 0.00003 -1.08589 D7 -0.98490 -0.00000 -0.00027 0.00024 -0.00004 -0.98493 D8 1.13600 0.00001 0.00012 0.00037 0.00049 1.13649 D9 -3.12383 -0.00001 -0.00021 0.00026 0.00005 -3.12378 D10 -0.14398 -0.00000 -0.00103 -0.00037 -0.00140 -0.14538 D11 2.98930 0.00000 -0.00064 -0.00013 -0.00076 2.98854 D12 2.01262 0.00000 -0.00100 -0.00037 -0.00136 2.01125 D13 -1.13729 0.00001 -0.00061 -0.00012 -0.00073 -1.13802 D14 -2.24083 -0.00000 -0.00109 -0.00041 -0.00151 -2.24233 D15 0.89245 0.00000 -0.00070 -0.00017 -0.00087 0.89159 D16 -1.98836 -0.00001 0.00016 0.00001 0.00017 -1.98820 D17 1.13993 -0.00001 -0.00000 0.00000 -0.00000 1.13993 D18 2.11525 0.00001 0.00021 0.00004 0.00025 2.11550 D19 -1.03964 0.00000 0.00005 0.00003 0.00008 -1.03956 D20 0.06860 0.00000 0.00024 0.00007 0.00031 0.06890 D21 -3.08630 -0.00000 0.00008 0.00006 0.00014 -3.08616 D22 -1.33473 0.00002 0.00155 0.00120 0.00276 -1.33198 D23 0.80659 0.00000 0.00149 0.00121 0.00270 0.80928 D24 2.87022 0.00001 0.00151 0.00114 0.00265 2.87287 D25 3.05671 0.00001 0.00189 -0.00056 0.00133 3.05804 D26 -1.09150 0.00001 -0.00028 -0.00020 -0.00048 -1.09199 D27 0.93959 -0.00002 -0.00038 -0.00043 -0.00081 0.93878 D28 0.93720 0.00000 0.00173 -0.00065 0.00109 0.93828 D29 3.07217 -0.00000 -0.00044 -0.00029 -0.00073 3.07144 D30 -1.17993 -0.00002 -0.00053 -0.00052 -0.00106 -1.18098 D31 -1.07885 0.00000 0.00190 -0.00068 0.00122 -1.07763 D32 1.05612 -0.00000 -0.00027 -0.00032 -0.00059 1.05553 D33 3.08721 -0.00002 -0.00037 -0.00056 -0.00092 3.08629 D34 3.06879 -0.00000 0.01419 -0.00246 0.01173 3.08052 D35 -0.06902 -0.00000 0.01348 -0.00219 0.01129 -0.05773 D36 0.90175 0.00002 0.01606 -0.00257 0.01349 0.91524 D37 -2.23607 0.00001 0.01535 -0.00230 0.01305 -2.22301 D38 -1.07065 -0.00002 0.01591 -0.00281 0.01309 -1.05756 D39 2.07472 -0.00002 0.01520 -0.00255 0.01265 2.08737 D40 3.01882 0.00001 0.02435 -0.00384 0.02051 3.03933 D41 -1.16653 0.00002 0.02739 -0.00434 0.02305 -1.14348 D42 0.89090 -0.00003 0.02707 -0.00486 0.02222 0.91312 D43 -0.12651 0.00001 0.02505 -0.00411 0.02094 -0.10557 D44 1.97133 0.00002 0.02809 -0.00461 0.02348 1.99481 D45 -2.25443 -0.00003 0.02777 -0.00512 0.02266 -2.23178 D46 3.13265 0.00001 0.00039 0.00034 0.00073 3.13338 D47 -0.00540 0.00001 0.00036 0.00023 0.00059 -0.00481 D48 -0.00062 0.00000 -0.00000 0.00010 0.00009 -0.00053 D49 -3.13867 0.00000 -0.00003 -0.00002 -0.00005 -3.13872 D50 -3.12953 -0.00001 -0.00041 -0.00027 -0.00067 -3.13020 D51 0.01292 -0.00001 -0.00044 -0.00031 -0.00075 0.01217 D52 0.00419 -0.00000 -0.00004 -0.00003 -0.00007 0.00412 D53 -3.13655 -0.00000 -0.00007 -0.00008 -0.00014 -3.13670 D54 -0.00221 -0.00000 0.00003 -0.00011 -0.00008 -0.00230 D55 -3.14076 0.00000 0.00011 -0.00002 0.00009 -3.14067 D56 3.13591 -0.00000 0.00005 0.00001 0.00006 3.13597 D57 -0.00264 0.00000 0.00014 0.00010 0.00023 -0.00241 D58 0.00152 0.00000 -0.00002 0.00005 0.00004 0.00156 D59 -3.14073 0.00000 0.00005 0.00008 0.00013 -3.14060 D60 3.14005 -0.00000 -0.00010 -0.00004 -0.00014 3.13991 D61 -0.00220 -0.00000 -0.00004 -0.00001 -0.00005 -0.00225 D62 0.00201 -0.00000 -0.00002 0.00001 -0.00001 0.00200 D63 3.13861 -0.00000 -0.00015 -0.00005 -0.00020 3.13840 D64 -3.13892 -0.00000 -0.00009 -0.00001 -0.00010 -3.13902 D65 -0.00232 -0.00001 -0.00022 -0.00008 -0.00029 -0.00262 D66 -0.00493 -0.00000 0.00005 -0.00002 0.00002 -0.00490 D67 3.13581 -0.00000 0.00008 0.00002 0.00010 3.13591 D68 -3.14154 0.00000 0.00018 0.00004 0.00022 -3.14132 D69 -0.00081 0.00000 0.00021 0.00008 0.00029 -0.00051 D70 3.12479 -0.00000 -0.00015 0.00001 -0.00015 3.12464 D71 -0.01908 -0.00001 -0.00026 0.00001 -0.00024 -0.01932 D72 -0.00365 -0.00000 0.00001 0.00001 0.00002 -0.00363 D73 3.13567 -0.00000 -0.00010 0.00002 -0.00008 3.13559 D74 -3.12271 0.00001 0.00021 0.00007 0.00027 -3.12244 D75 0.03566 0.00000 0.00016 -0.00002 0.00014 0.03581 D76 0.00599 0.00000 0.00005 0.00006 0.00011 0.00610 D77 -3.11882 0.00000 0.00000 -0.00002 -0.00002 -3.11884 D78 -0.00110 -0.00000 -0.00006 -0.00005 -0.00011 -0.00121 D79 3.13963 -0.00000 -0.00002 0.00001 -0.00001 3.13962 D80 -3.14040 0.00000 0.00004 -0.00006 -0.00002 -3.14041 D81 0.00033 0.00000 0.00009 -0.00000 0.00009 0.00041 D82 0.00356 0.00000 0.00006 0.00002 0.00008 0.00364 D83 3.14029 0.00000 0.00009 0.00002 0.00011 3.14039 D84 -3.13716 -0.00000 0.00002 -0.00004 -0.00002 -3.13718 D85 -0.00043 -0.00000 0.00004 -0.00004 0.00000 -0.00043 D86 -0.00124 0.00000 -0.00000 0.00005 0.00005 -0.00119 D87 3.13299 -0.00000 -0.00004 -0.00001 -0.00004 3.13295 D88 -3.13797 0.00000 -0.00003 0.00005 0.00002 -3.13795 D89 -0.00374 -0.00000 -0.00007 -0.00000 -0.00007 -0.00381 D90 -0.00359 -0.00000 -0.00005 -0.00009 -0.00014 -0.00374 D91 3.12133 -0.00000 -0.00000 -0.00001 -0.00001 3.12132 D92 -3.13786 -0.00000 -0.00002 -0.00004 -0.00005 -3.13791 D93 -0.01293 0.00000 0.00003 0.00005 0.00008 -0.01285 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.064987 0.001800 NO RMS Displacement 0.008510 0.001200 NO Predicted change in Energy=-5.667674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016179 0.019820 0.002196 2 6 0 0.004324 0.048759 1.546878 3 6 0 1.396767 0.043669 2.166360 4 6 0 1.390159 0.188024 3.677328 5 6 0 2.738672 0.107965 4.364236 6 1 0 2.629262 0.326094 5.424917 7 1 0 3.156632 -0.895693 4.241479 8 1 0 3.447404 0.805528 3.910255 9 8 0 0.368572 0.354671 4.308246 10 1 0 1.941559 -0.873151 1.916122 11 1 0 2.004070 0.856487 1.753662 12 1 0 -0.529107 0.943202 1.878559 13 1 0 -0.560555 -0.802034 1.931622 14 6 0 -1.394246 0.113366 -0.603687 15 6 0 -2.562775 0.044684 0.154655 16 6 0 -3.813827 0.145672 -0.452679 17 6 0 -3.915043 0.319433 -1.825905 18 6 0 -2.754606 0.390295 -2.593451 19 6 0 -1.510454 0.285418 -1.988298 20 1 0 -0.612255 0.336008 -2.591310 21 1 0 -2.820485 0.522846 -3.667067 22 1 0 -4.887612 0.398727 -2.296883 23 1 0 -4.708451 0.090459 0.156413 24 1 0 -2.516372 -0.085026 1.227467 25 6 0 0.716509 -1.246697 -0.504102 26 6 0 1.921529 -1.187751 -1.202330 27 6 0 2.547601 -2.355393 -1.634075 28 6 0 1.980274 -3.596210 -1.373497 29 6 0 0.775330 -3.663309 -0.679219 30 6 0 0.150091 -2.499125 -0.251559 31 1 0 -0.797023 -2.568505 0.271033 32 1 0 0.317274 -4.624218 -0.475959 33 1 0 2.467594 -4.503301 -1.710754 34 1 0 3.483322 -2.289692 -2.177272 35 1 0 2.367417 -0.225148 -1.409123 36 8 0 0.789431 1.141563 -0.472439 37 1 0 0.244686 1.931495 -0.377998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544999 0.000000 3 C 2.567139 1.524035 0.000000 4 C 3.927176 2.545338 1.517862 0.000000 5 C 5.142678 3.926534 2.575947 1.515500 0.000000 6 H 6.027264 4.691098 3.495283 2.146744 1.088391 7 H 5.354637 4.253223 2.878479 2.147822 1.094116 8 H 5.259617 4.244179 2.797626 2.160516 1.093158 9 O 4.333403 2.802037 2.396160 1.212216 2.383563 10 H 2.857902 2.176957 1.095434 2.128845 2.755220 11 H 2.778373 2.166603 1.095358 2.127021 2.813365 12 H 2.161183 1.092972 2.144989 2.736684 4.189819 13 H 2.175030 1.091313 2.145093 2.798747 4.198882 14 C 1.537902 2.566146 3.932909 5.107403 6.462298 15 C 2.583576 2.920325 4.441276 5.296739 6.769779 16 C 3.858976 4.311137 5.832672 6.643810 8.132609 17 C 4.345829 5.177873 6.650531 7.645130 9.090352 18 C 3.814693 4.987050 6.325334 7.519485 8.869341 19 C 2.522542 3.853315 5.076570 6.365717 7.644688 20 H 2.687225 4.193720 5.172723 6.582354 7.724011 21 H 4.665103 5.948910 7.214132 8.472411 9.776409 22 H 5.429227 6.231214 7.716219 8.668679 10.129919 23 H 4.727674 4.913795 6.427734 7.042684 8.553696 24 H 2.815332 2.544372 4.026256 4.619237 6.123075 25 C 1.533253 2.528227 3.042887 4.471753 5.442882 26 C 2.557239 3.572503 3.624892 5.097664 5.773497 27 C 3.837593 4.729341 4.639313 6.001636 6.487247 28 C 4.338880 5.071368 5.110752 6.338730 6.871511 29 C 3.821790 4.396522 4.714360 5.847246 6.596489 30 C 2.535234 3.122073 3.723753 4.918810 5.899427 31 H 2.726352 3.019935 3.902362 4.897454 6.034811 32 H 4.678288 5.101620 5.471410 6.446592 7.189174 33 H 5.422385 6.115645 6.070718 7.225014 7.631695 34 H 4.701596 5.607234 5.354010 6.693038 7.006754 35 H 2.753207 3.794361 3.714634 5.195934 5.794866 36 O 1.442742 2.426573 2.921899 4.300079 5.316135 37 H 1.962463 2.703261 3.371192 4.560424 5.659860 6 7 8 9 10 6 H 0.000000 7 H 1.780845 0.000000 8 H 1.787013 1.757388 0.000000 9 O 2.521604 3.056329 3.137017 0.000000 10 H 3.771308 2.623774 3.010332 3.115139 0.000000 11 H 3.761688 3.253885 2.595516 3.074504 1.738375 12 H 4.788817 4.748641 4.467593 2.656233 3.066715 13 H 4.863200 4.377407 4.750051 2.801711 2.503173 14 C 7.251064 6.723416 6.655549 5.224256 4.295376 15 C 7.403519 7.092112 7.127809 5.093251 4.922826 16 C 8.723078 8.467990 8.496828 6.340549 6.306639 17 C 9.767415 9.396716 9.345879 7.481873 7.051583 18 C 9.658384 9.127582 8.996418 7.575549 6.632233 19 C 8.490858 7.873172 7.722941 6.571302 5.338837 20 H 8.646816 7.899912 7.679299 6.968949 5.319867 21 H 10.602010 10.014154 9.837792 8.590925 7.469797 22 H 10.776589 10.446797 10.400315 8.441395 8.124326 23 H 9.036298 8.917387 9.006699 6.563817 6.946061 24 H 6.653206 6.474907 6.599778 4.243517 4.579141 25 C 6.425384 5.347704 5.581753 5.083713 2.738205 26 C 6.834692 5.589798 5.695611 5.929351 3.134346 27 C 7.551583 6.084716 6.445204 6.885042 3.894641 28 C 7.875537 6.340707 7.031771 7.105579 4.270614 29 C 7.524153 6.127281 6.940732 6.417510 3.985081 30 C 6.808122 5.638942 6.254095 5.383652 3.248383 31 H 6.832324 5.847575 6.530176 5.118854 3.616680 32 H 8.041841 6.649667 7.649754 6.905114 4.736123 33 H 8.617830 6.994190 7.793551 8.014621 5.158385 34 H 8.084865 6.576498 6.829324 7.665264 4.597771 35 H 6.861235 5.744719 5.524894 6.084397 3.414458 36 O 6.231274 5.654651 5.136706 4.863258 3.330421 37 H 6.475905 6.149145 5.469399 4.945969 4.001051 11 12 13 14 15 11 H 0.000000 12 H 2.537736 0.000000 13 H 3.059356 1.746325 0.000000 14 C 4.202127 2.756563 2.821487 0.000000 15 C 4.906314 2.813358 2.807744 1.394726 0.000000 16 C 6.262677 4.106107 4.143286 2.424504 1.394340 17 C 6.938128 5.057342 5.160358 2.809039 2.413864 18 C 6.462176 5.025677 5.168346 2.426196 2.776389 19 C 5.165294 4.043304 4.177396 1.400091 2.399496 20 H 5.098513 4.511688 4.664197 2.147493 3.380787 21 H 7.264430 6.015071 6.181255 3.403840 3.860131 22 H 8.006981 6.060309 6.168104 3.892551 3.397095 23 H 6.942330 4.599987 4.599234 3.400329 2.146165 24 H 4.647335 2.330321 2.198898 2.156769 1.081620 25 C 3.343455 3.467605 2.785923 2.512961 3.585433 26 C 3.594942 4.476433 4.016364 3.611875 4.844511 27 C 4.699825 5.717120 4.978730 4.763888 5.922488 28 C 5.441158 6.122020 5.018670 5.073554 6.019190 29 C 5.277998 5.428050 4.097313 4.356150 5.058409 30 C 4.326463 4.104672 2.855069 3.055173 3.741072 31 H 4.666356 3.871434 2.435959 2.883443 3.155975 32 H 6.152610 6.103792 4.601752 5.038881 5.521866 33 H 6.398778 7.178285 6.011320 6.119887 7.033386 34 H 5.247749 6.557511 5.953913 5.660523 6.887850 35 H 3.362315 4.534727 4.479553 3.861790 5.179286 36 O 2.551890 2.702792 3.373358 2.417201 3.582412 37 H 2.965645 2.582156 3.668097 2.458175 3.424268 16 17 18 19 20 16 C 0.000000 17 C 1.387871 0.000000 18 C 2.400978 1.393113 0.000000 19 C 2.771855 2.410306 1.387488 0.000000 20 H 3.854871 3.390358 2.143039 1.083025 0.000000 21 H 3.385451 2.151584 1.083772 2.142619 2.463420 22 H 2.148986 1.083512 2.153541 3.393119 4.285942 23 H 1.083695 2.147443 3.386616 3.855513 4.938532 24 H 2.135299 3.382743 3.857732 3.389726 4.287888 25 C 4.739755 5.064702 4.369641 3.083761 2.937177 26 C 5.935849 6.060200 5.127541 3.816606 3.266676 27 C 6.936771 6.996947 6.047529 4.854603 4.259652 28 C 6.958534 7.091664 6.308692 5.256444 4.864835 29 C 5.968250 6.259131 5.705825 4.746677 4.645000 30 C 4.769491 5.191161 4.719160 3.677955 3.754143 31 H 4.122089 4.739133 4.559813 3.709236 4.082076 32 H 6.310181 6.646394 6.250245 5.452732 5.471981 33 H 7.915298 8.000630 7.210950 6.231671 5.803427 34 H 7.883755 7.852821 6.802005 5.621806 4.882569 35 H 6.265785 6.319777 5.293063 3.953986 3.254368 36 O 4.709795 4.963854 4.198010 2.884491 2.665194 37 H 4.434667 4.690259 4.034759 2.895368 2.859838 21 22 23 24 25 21 H 0.000000 22 H 2.483108 0.000000 23 H 4.286068 2.479071 0.000000 24 H 4.941503 4.275260 2.446051 0.000000 25 C 5.064184 6.109637 5.626229 3.846989 0.000000 26 C 5.611396 7.076678 6.887426 5.178308 1.393941 27 C 6.421345 7.956563 7.863736 6.243942 2.420526 28 C 6.728623 7.998752 7.789172 6.270028 2.805916 29 C 6.275429 7.154432 6.697829 5.222533 2.423663 30 C 5.442640 6.161117 5.520672 3.889141 1.397563 31 H 5.399951 5.668473 4.731015 3.168374 2.153784 32 H 6.820628 7.458994 6.919970 5.615645 3.401151 33 H 7.553349 8.858470 8.722647 7.279712 3.889444 34 H 7.061716 8.792863 8.844001 7.242177 3.397439 35 H 5.707199 7.335720 7.253855 5.551813 2.141991 36 O 4.860036 6.009095 5.632671 3.914401 2.389583 37 H 4.711426 5.689638 5.311175 3.777210 3.215497 26 27 28 29 30 26 C 0.000000 27 C 1.393470 0.000000 28 C 2.415248 1.389024 0.000000 29 C 2.777734 2.400696 1.392270 0.000000 30 C 2.400346 2.771293 2.410790 1.388935 0.000000 31 H 3.386415 3.855044 3.387334 2.138660 1.083946 32 H 3.861419 3.385728 2.151265 1.083732 2.143437 33 H 3.398463 2.150765 1.083530 2.152535 3.393639 34 H 2.145689 1.083953 2.147603 3.385884 3.855213 35 H 1.080825 2.149654 3.393406 3.858556 3.380453 36 O 2.690742 4.082801 4.967546 4.809341 3.702993 37 H 3.636072 5.025789 5.878674 5.627979 4.433433 31 32 33 34 35 31 H 0.000000 32 H 2.454712 0.000000 33 H 4.281196 2.482582 0.000000 34 H 4.938956 4.285830 2.479800 0.000000 35 H 4.281112 4.942236 4.289943 2.469339 0.000000 36 O 4.102949 5.785082 6.017819 4.683697 2.288082 37 H 4.664375 6.556846 6.937157 5.616455 3.196922 36 37 36 O 0.000000 37 H 0.964187 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174613 -0.226712 0.551005 2 6 0 0.946274 -1.094078 -0.064065 3 6 0 2.348089 -0.652527 0.339207 4 6 0 3.444341 -1.570801 -0.169624 5 6 0 4.867854 -1.143609 0.126786 6 1 0 5.562449 -1.919723 -0.189092 7 1 0 5.093630 -0.215562 -0.406921 8 1 0 4.997144 -0.937346 1.192494 9 8 0 3.204791 -2.588806 -0.782607 10 1 0 2.564350 0.361432 -0.014480 11 1 0 2.434938 -0.597455 1.429727 12 1 0 0.798012 -2.132129 0.244250 13 1 0 0.869045 -1.086484 -1.152615 14 6 0 -1.581449 -0.741061 0.202580 15 6 0 -1.820661 -1.763237 -0.715676 16 6 0 -3.120222 -2.192599 -0.982087 17 6 0 -4.198952 -1.608648 -0.332834 18 6 0 -3.972051 -0.587326 0.587047 19 6 0 -2.678667 -0.158187 0.848045 20 1 0 -2.509434 0.639863 1.560379 21 1 0 -4.806295 -0.121327 1.098363 22 1 0 -5.208405 -1.943561 -0.539806 23 1 0 -3.282430 -2.989081 -1.698815 24 1 0 -1.000360 -2.241433 -1.233690 25 6 0 -0.028944 1.232477 0.103331 26 6 0 0.279395 2.248298 1.006718 27 6 0 0.425972 3.563544 0.570370 28 6 0 0.268242 3.881575 -0.772525 29 6 0 -0.042684 2.873054 -1.680614 30 6 0 -0.191574 1.562664 -1.244894 31 1 0 -0.452374 0.792972 -1.962178 32 1 0 -0.176506 3.108114 -2.730048 33 1 0 0.381403 4.904875 -1.110295 34 1 0 0.664051 4.340428 1.287812 35 1 0 0.402292 2.007322 2.053145 36 8 0 -0.029517 -0.238653 1.986383 37 1 0 -0.355802 -1.088192 2.304939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4345331 0.2909785 0.2061264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8495497019 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.71D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000130 -0.000062 -0.000224 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -809.336675867 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0042 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 -0.000030498 -0.000035416 0.000015317 2 6 0.000011873 0.000010731 0.000001723 3 6 0.000016520 0.000011865 -0.000014266 4 6 -0.000001019 0.000001091 0.000048951 5 6 -0.000014744 0.000018800 0.000024010 6 1 -0.000011945 -0.000002207 -0.000011952 7 1 0.000011357 0.000000493 -0.000012046 8 1 0.000014418 -0.000021591 -0.000015188 9 8 -0.000000318 0.000000381 -0.000011413 10 1 -0.000000126 0.000002850 -0.000001278 11 1 -0.000011736 -0.000007169 -0.000008396 12 1 -0.000000260 -0.000012474 0.000002282 13 1 -0.000010138 -0.000007946 -0.000001123 14 6 -0.000009870 -0.000001432 0.000046284 15 6 0.000038948 -0.000003547 -0.000005407 16 6 -0.000020598 0.000003668 -0.000032013 17 6 -0.000013774 -0.000004558 0.000036553 18 6 0.000036246 0.000000778 -0.000004245 19 6 -0.000027116 0.000006001 -0.000048172 20 1 0.000000610 -0.000000806 0.000008141 21 1 -0.000006407 -0.000000452 0.000001735 22 1 -0.000000163 -0.000000320 -0.000000762 23 1 0.000000520 -0.000001531 0.000002788 24 1 -0.000001983 0.000002672 0.000001962 25 6 0.000008429 0.000012865 -0.000001340 26 6 -0.000009994 0.000008507 0.000009143 27 6 0.000002694 -0.000014210 -0.000003519 28 6 0.000010359 0.000007393 -0.000006422 29 6 -0.000009170 0.000009158 0.000006427 30 6 0.000000525 -0.000019191 -0.000000040 31 1 -0.000000299 0.000004050 -0.000001219 32 1 0.000001060 0.000000514 -0.000001712 33 1 0.000001134 0.000000787 -0.000000462 34 1 -0.000000049 0.000000820 -0.000000993 35 1 -0.000000339 -0.000000956 -0.000003231 36 8 0.000028749 0.000038047 -0.000024858 37 1 -0.000002900 -0.000007667 0.000004742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048951 RMS 0.000014985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044497 RMS 0.000007162 Search for a local minimum. Step number 34 out of a maximum of 205 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 15 16 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= 2.21D-07 DEPred=-5.67D-07 R=-3.89D-01 Trust test=-3.89D-01 RLast= 6.29D-02 DXMaxT set to 1.01D-01 ITU= -1 1 -1 -1 1 -1 1 0 1 1 0 0 -1 1 -1 1 -1 1 1 1 ITU= 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00012 0.00173 0.00220 0.00263 0.00329 Eigenvalues --- 0.00359 0.00669 0.01530 0.01724 0.01991 Eigenvalues --- 0.02100 0.02142 0.02169 0.02174 0.02187 Eigenvalues --- 0.02197 0.02203 0.02208 0.02209 0.02212 Eigenvalues --- 0.02220 0.02227 0.02276 0.02296 0.02484 Eigenvalues --- 0.02794 0.03741 0.03851 0.04787 0.05269 Eigenvalues --- 0.05389 0.05997 0.07150 0.08038 0.08464 Eigenvalues --- 0.09333 0.10129 0.12156 0.13200 0.15293 Eigenvalues --- 0.15604 0.15904 0.15983 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16025 0.16034 Eigenvalues --- 0.16066 0.16285 0.16594 0.17167 0.18546 Eigenvalues --- 0.21555 0.21949 0.21986 0.22006 0.22033 Eigenvalues --- 0.22552 0.23482 0.23883 0.24640 0.24854 Eigenvalues --- 0.25578 0.26354 0.28225 0.29785 0.30056 Eigenvalues --- 0.31083 0.32005 0.32627 0.34087 0.34243 Eigenvalues --- 0.34318 0.34485 0.34660 0.34808 0.34992 Eigenvalues --- 0.35467 0.35512 0.35518 0.35544 0.35553 Eigenvalues --- 0.35560 0.35574 0.35581 0.35855 0.36124 Eigenvalues --- 0.37683 0.42322 0.42422 0.43114 0.43658 Eigenvalues --- 0.43873 0.46326 0.46792 0.46847 0.47002 Eigenvalues --- 0.47164 0.47451 0.47599 0.54893 0.99316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.10592761D-06. 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. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 13 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.15932 0.63075 0.00000 0.00000 0.20994 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01705538 RMS(Int)= 0.00045419 Iteration 2 RMS(Cart)= 0.00048589 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91963 0.00000 0.00020 -0.00012 0.00007 2.91970 R2 2.90621 -0.00000 0.00003 -0.00001 0.00002 2.90623 R3 2.89743 -0.00000 0.00007 -0.00005 0.00003 2.89746 R4 2.72639 0.00004 -0.00020 0.00003 -0.00017 2.72622 R5 2.88001 -0.00000 0.00010 -0.00009 0.00001 2.88002 R6 2.06542 -0.00001 -0.00007 -0.00006 -0.00013 2.06528 R7 2.06228 0.00001 0.00002 0.00010 0.00012 2.06241 R8 2.86834 0.00002 -0.00019 0.00018 -0.00001 2.86833 R9 2.07007 -0.00000 -0.00004 -0.00017 -0.00021 2.06986 R10 2.06993 -0.00001 0.00012 0.00010 0.00022 2.07015 R11 2.86388 -0.00001 -0.00001 0.00001 -0.00000 2.86388 R12 2.29076 -0.00001 -0.00002 0.00002 0.00000 2.29076 R13 2.05676 -0.00001 0.00007 -0.00007 -0.00000 2.05676 R14 2.06758 0.00000 0.00009 0.00028 0.00037 2.06795 R15 2.06577 0.00000 -0.00012 -0.00024 -0.00036 2.06541 R16 2.63565 -0.00002 0.00012 -0.00011 0.00001 2.63566 R17 2.64579 0.00003 -0.00010 0.00007 -0.00003 2.64576 R18 2.63492 0.00002 -0.00010 0.00009 -0.00000 2.63492 R19 2.04397 0.00000 -0.00001 0.00001 -0.00000 2.04396 R20 2.62270 -0.00002 0.00008 -0.00007 0.00000 2.62270 R21 2.04789 0.00000 0.00000 -0.00001 -0.00000 2.04789 R22 2.63260 0.00002 -0.00008 0.00008 -0.00000 2.63260 R23 2.04754 0.00000 -0.00000 0.00000 0.00000 2.04754 R24 2.62197 -0.00002 0.00008 -0.00008 -0.00000 2.62197 R25 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R26 2.04662 -0.00000 0.00001 -0.00001 0.00000 2.04662 R27 2.63417 -0.00000 0.00005 -0.00004 0.00000 2.63417 R28 2.64101 0.00001 -0.00006 0.00005 -0.00001 2.64100 R29 2.63328 0.00001 -0.00001 0.00000 -0.00000 2.63327 R30 2.04246 -0.00000 -0.00001 0.00001 -0.00000 2.04246 R31 2.62487 -0.00001 0.00002 -0.00002 0.00001 2.62488 R32 2.04837 0.00000 -0.00000 0.00000 -0.00000 2.04837 R33 2.63101 0.00001 -0.00003 0.00002 -0.00001 2.63100 R34 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R35 2.62471 -0.00001 0.00003 -0.00002 0.00001 2.62472 R36 2.04796 -0.00000 0.00000 0.00000 0.00001 2.04796 R37 2.04836 -0.00000 -0.00000 0.00001 0.00001 2.04837 R38 1.82205 -0.00000 -0.00002 0.00005 0.00002 1.82207 A1 1.96677 -0.00001 0.00008 -0.00006 0.00002 1.96679 A2 1.92743 -0.00000 -0.00006 0.00010 0.00005 1.92747 A3 1.89490 0.00001 -0.00006 0.00001 -0.00006 1.89485 A4 1.91671 0.00001 -0.00009 0.00010 0.00000 1.91671 A5 1.89087 -0.00000 0.00001 0.00001 0.00002 1.89089 A6 1.86378 -0.00000 0.00014 -0.00018 -0.00004 1.86374 A7 1.98157 0.00001 -0.00018 0.00008 -0.00010 1.98147 A8 1.89914 -0.00000 0.00001 0.00029 0.00030 1.89945 A9 1.91968 -0.00000 0.00015 -0.00044 -0.00029 1.91939 A10 1.90212 -0.00000 -0.00021 -0.00003 -0.00023 1.90189 A11 1.90394 0.00000 0.00005 0.00019 0.00025 1.90418 A12 1.85291 -0.00000 0.00019 -0.00011 0.00008 1.85299 A13 1.98268 -0.00001 0.00013 -0.00001 0.00012 1.98280 A14 1.94371 -0.00000 0.00035 0.00054 0.00089 1.94460 A15 1.92937 -0.00000 -0.00017 -0.00081 -0.00098 1.92839 A16 1.88511 0.00000 0.00045 0.00135 0.00180 1.88691 A17 1.88273 0.00001 -0.00086 -0.00102 -0.00189 1.88084 A18 1.83305 -0.00000 0.00006 -0.00005 0.00001 1.83306 A19 2.02896 -0.00000 0.00002 -0.00015 -0.00013 2.02883 A20 2.13512 -0.00001 0.00024 -0.00015 0.00009 2.13521 A21 2.11910 0.00001 -0.00026 0.00029 0.00003 2.11914 A22 1.91950 -0.00002 0.00021 -0.00023 -0.00002 1.91948 A23 1.91508 0.00000 -0.00102 -0.00269 -0.00371 1.91137 A24 1.93366 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D34 3.08052 -0.00001 -0.00636 -0.01643 -0.02278 3.05774 D35 -0.05773 -0.00001 -0.00601 -0.01545 -0.02146 -0.07920 D36 0.91524 -0.00000 -0.00724 -0.01812 -0.02536 0.88988 D37 -2.22301 -0.00000 -0.00690 -0.01715 -0.02405 -2.24706 D38 -1.05756 -0.00001 -0.00711 -0.01822 -0.02532 -1.08288 D39 2.08737 -0.00001 -0.00676 -0.01725 -0.02401 2.06336 D40 3.03933 0.00000 -0.01220 -0.02811 -0.04031 2.99902 D41 -1.14348 0.00000 -0.01370 -0.03168 -0.04537 -1.18885 D42 0.91312 -0.00001 -0.01331 -0.03218 -0.04549 0.86763 D43 -0.10557 -0.00000 -0.01254 -0.02907 -0.04161 -0.14718 D44 1.99481 0.00000 -0.01404 -0.03264 -0.04667 1.94814 D45 -2.23178 -0.00001 -0.01365 -0.03315 -0.04680 -2.27857 D46 3.13338 0.00000 -0.00040 0.00047 0.00008 3.13346 D47 -0.00481 0.00000 -0.00041 0.00063 0.00021 -0.00460 D48 -0.00053 0.00000 0.00002 0.00001 0.00003 -0.00050 D49 -3.13872 0.00000 0.00000 0.00016 0.00016 -3.13856 D50 -3.13020 -0.00000 0.00044 -0.00050 -0.00006 -3.13026 D51 0.01217 -0.00000 0.00051 -0.00063 -0.00012 0.01205 D52 0.00412 -0.00000 0.00004 -0.00006 -0.00002 0.00410 D53 -3.13670 -0.00000 0.00012 -0.00018 -0.00007 -3.13676 D54 -0.00230 -0.00000 -0.00006 0.00003 -0.00002 -0.00232 D55 -3.14067 0.00000 -0.00017 0.00019 0.00002 -3.14065 D56 3.13597 -0.00000 -0.00004 -0.00012 -0.00016 3.13581 D57 -0.00241 -0.00000 -0.00016 0.00005 -0.00011 -0.00252 D58 0.00156 -0.00000 0.00003 -0.00002 0.00001 0.00157 D59 -3.14060 0.00000 -0.00006 0.00008 0.00002 -3.14059 D60 3.13991 -0.00000 0.00015 -0.00018 -0.00004 3.13988 D61 -0.00225 -0.00000 0.00005 -0.00008 -0.00003 -0.00228 D62 0.00200 0.00000 0.00003 -0.00003 -0.00000 0.00200 D63 3.13840 -0.00000 0.00017 -0.00010 0.00007 3.13847 D64 -3.13902 0.00000 0.00012 -0.00013 -0.00001 -3.13903 D65 -0.00262 -0.00000 0.00027 -0.00020 0.00007 -0.00255 D66 -0.00490 -0.00000 -0.00007 0.00007 0.00000 -0.00490 D67 3.13591 -0.00000 -0.00014 0.00020 0.00006 3.13596 D68 -3.14132 0.00000 -0.00021 0.00014 -0.00007 -3.14139 D69 -0.00051 0.00000 -0.00028 0.00027 -0.00002 -0.00053 D70 3.12464 -0.00000 0.00027 -0.00027 0.00000 3.12464 D71 -0.01932 -0.00000 0.00040 -0.00039 0.00001 -0.01931 D72 -0.00363 -0.00000 0.00000 -0.00004 -0.00003 -0.00366 D73 3.13559 -0.00000 0.00013 -0.00015 -0.00003 3.13557 D74 -3.12244 0.00000 -0.00033 0.00033 0.00001 -3.12243 D75 0.03581 0.00000 -0.00030 0.00038 0.00008 0.03589 D76 0.00610 0.00000 -0.00006 0.00011 0.00004 0.00615 D77 -3.11884 0.00000 -0.00004 0.00016 0.00012 -3.11872 D78 -0.00121 -0.00000 0.00006 -0.00006 0.00000 -0.00121 D79 3.13962 -0.00000 0.00002 -0.00002 -0.00000 3.13962 D80 -3.14041 0.00000 -0.00006 0.00006 -0.00000 -3.14042 D81 0.00041 0.00000 -0.00010 0.00009 -0.00001 0.00041 D82 0.00364 0.00000 -0.00006 0.00008 0.00001 0.00366 D83 3.14039 0.00000 -0.00009 0.00005 -0.00004 3.14036 D84 -3.13718 0.00000 -0.00003 0.00005 0.00002 -3.13716 D85 -0.00043 0.00000 -0.00005 0.00002 -0.00003 -0.00046 D86 -0.00119 -0.00000 0.00001 -0.00001 -0.00000 -0.00119 D87 3.13295 -0.00000 0.00007 -0.00014 -0.00006 3.13288 D88 -3.13795 -0.00000 0.00003 0.00002 0.00005 -3.13789 D89 -0.00381 -0.00000 0.00010 -0.00011 -0.00001 -0.00382 D90 -0.00374 0.00000 0.00006 -0.00008 -0.00003 -0.00377 D91 3.12132 -0.00000 0.00004 -0.00013 -0.00010 3.12122 D92 -3.13791 0.00000 -0.00001 0.00004 0.00003 -3.13788 D93 -0.01285 -0.00000 -0.00003 -0.00001 -0.00004 -0.01289 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.130595 0.001800 NO RMS Displacement 0.017072 0.001200 NO Predicted change in Energy=-1.068643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015426 0.021854 0.001732 2 6 0 0.004181 0.051438 1.546446 3 6 0 1.396960 0.049012 2.165204 4 6 0 1.391376 0.200562 3.675466 5 6 0 2.736750 0.092855 4.364746 6 1 0 2.638394 0.358026 5.415747 7 1 0 3.107158 -0.933770 4.285018 8 1 0 3.476706 0.736420 3.882184 9 8 0 0.372807 0.392172 4.304177 10 1 0 1.943312 -0.867288 1.916947 11 1 0 2.002433 0.862046 1.749944 12 1 0 -0.530436 0.945035 1.878265 13 1 0 -0.559185 -0.800291 1.931520 14 6 0 -1.395390 0.113030 -0.603625 15 6 0 -2.563510 0.043630 0.155294 16 6 0 -3.814959 0.142352 -0.451593 17 6 0 -3.916990 0.314565 -1.824955 18 6 0 -2.756969 0.386136 -2.593065 19 6 0 -1.512422 0.283500 -1.988345 20 1 0 -0.614554 0.334687 -2.591800 21 1 0 -2.823467 0.517558 -3.666781 22 1 0 -4.889861 0.392118 -2.295599 23 1 0 -4.709247 0.086642 0.157948 24 1 0 -2.516484 -0.084763 1.228235 25 6 0 0.717497 -1.243787 -0.504389 26 6 0 1.922440 -1.183284 -1.202623 27 6 0 2.550120 -2.350118 -1.634211 28 6 0 1.984500 -3.591685 -1.373479 29 6 0 0.779639 -3.660345 -0.679217 30 6 0 0.152792 -2.496957 -0.251725 31 1 0 -0.794285 -2.567574 0.270777 32 1 0 0.322874 -4.621857 -0.475890 33 1 0 2.473041 -4.498154 -1.710642 34 1 0 3.485749 -2.283196 -2.177415 35 1 0 2.367016 -0.220104 -1.409541 36 8 0 0.786772 1.144497 -0.473606 37 1 0 0.241662 1.933971 -0.377332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545038 0.000000 3 C 2.567096 1.524041 0.000000 4 C 3.927021 2.545442 1.517857 0.000000 5 C 5.142620 3.925744 2.575839 1.515500 0.000000 6 H 6.025324 4.690903 3.493233 2.146725 1.088389 7 H 5.368292 4.254278 2.895557 2.145267 1.094312 8 H 5.248711 4.240673 2.783145 2.162979 1.092967 9 O 4.333116 2.803046 2.396216 1.212219 2.383587 10 H 2.859260 2.177512 1.095325 2.130100 2.746478 11 H 2.776754 2.165989 1.095474 2.125697 2.822776 12 H 2.161389 1.092902 2.144772 2.734508 4.193245 13 H 2.174898 1.091378 2.145327 2.801382 4.193029 14 C 1.537912 2.566203 3.932904 5.107284 6.462175 15 C 2.583596 2.920343 4.441294 5.296920 6.768654 16 C 3.858999 4.311177 5.832704 6.643939 8.131695 17 C 4.345844 5.177949 6.650560 7.645023 9.090314 18 C 3.814689 4.987136 6.325338 7.519154 8.870068 19 C 2.522536 3.853399 5.076560 6.365350 7.645494 20 H 2.687220 4.193822 5.172706 6.581821 7.725494 21 H 4.665086 5.949000 7.214125 8.471953 9.777618 22 H 5.429242 6.231294 7.716256 8.668578 10.129904 23 H 4.727699 4.913814 6.427772 7.042976 8.552196 24 H 2.815359 2.544319 4.026270 4.619710 6.120925 25 C 1.533268 2.528310 3.042980 4.473416 5.438058 26 C 2.557251 3.572344 3.624492 5.098315 5.769509 27 C 3.837608 4.729256 4.639091 6.003443 6.480003 28 C 4.338908 5.071487 5.110984 6.342301 6.860682 29 C 3.821819 4.396845 4.714992 5.851845 6.584707 30 C 2.535255 3.122470 3.724440 4.922756 5.890312 31 H 2.726382 3.020613 3.903451 4.902203 6.025502 32 H 4.678322 5.102068 5.472299 6.452222 7.175449 33 H 5.422413 6.115773 6.070984 7.228976 7.619531 34 H 4.701604 5.607047 5.353557 6.694152 7.000464 35 H 2.753218 3.794019 3.713790 5.194817 5.794570 36 O 1.442653 2.426486 2.921598 4.297832 5.321467 37 H 1.962412 2.702082 3.369314 4.555406 5.665905 6 7 8 9 10 6 H 0.000000 7 H 1.779613 0.000000 8 H 1.788229 1.757377 0.000000 9 O 2.523814 3.038941 3.151313 0.000000 10 H 3.771754 2.639454 2.964006 3.122754 0.000000 11 H 3.754543 3.297267 2.595325 3.066035 1.738385 12 H 4.785378 4.749154 4.485131 2.646990 3.066829 13 H 4.868886 4.358766 4.738670 2.814264 2.503436 14 C 7.250123 6.728117 6.651949 5.224076 4.296654 15 C 7.404797 7.082825 7.131191 5.094770 4.923885 16 C 8.724560 8.456313 8.503112 6.341699 6.307696 17 C 9.767431 9.393017 9.349660 7.481621 7.052783 18 C 9.656697 9.134449 8.995013 7.574133 6.633545 19 C 8.488546 7.885262 7.717490 6.569759 5.340198 20 H 8.643091 7.921538 7.668916 6.966541 5.321299 21 H 10.599514 10.025457 9.834987 8.588834 7.471145 22 H 10.776857 10.441016 10.405912 8.441133 8.125509 23 H 9.039133 8.897760 9.016761 6.565961 6.946985 24 H 6.656132 6.456786 6.605764 4.246986 4.580005 25 C 6.426793 5.361438 5.547655 5.090922 2.739935 26 C 6.833085 5.619610 5.652988 5.933656 3.135603 27 C 7.552731 6.111760 6.388732 6.893860 3.895861 28 C 7.881712 6.351651 6.970020 7.120706 4.272113 29 C 7.533317 6.123332 6.885644 6.436041 3.986900 30 C 6.815378 5.635057 6.212273 5.399233 3.250373 31 H 6.842013 5.831356 6.496153 5.137170 3.618741 32 H 8.054331 6.634793 7.592799 6.927627 4.737961 33 H 8.625268 7.003919 7.725789 8.031458 5.159768 34 H 8.083945 6.612664 6.770296 7.671965 4.598664 35 H 6.855103 5.786634 5.490784 6.082625 3.415245 36 O 6.223465 5.687520 5.135677 4.854335 3.331607 37 H 6.464340 6.178391 5.481160 4.930606 4.000797 11 12 13 14 15 11 H 0.000000 12 H 2.537475 0.000000 13 H 3.059121 1.746375 0.000000 14 C 4.200656 2.756838 2.821410 0.000000 15 C 4.905156 2.813281 2.807935 1.394733 0.000000 16 C 6.261531 4.106169 4.143412 2.424518 1.394339 17 C 6.936801 5.057675 5.160316 2.809044 2.413855 18 C 6.460660 5.026192 5.168146 2.426181 2.776366 19 C 5.163693 4.043834 4.177153 1.400073 2.399481 20 H 5.096810 4.512325 4.663868 2.147481 3.380779 21 H 7.262843 6.015668 6.180993 3.403817 3.860109 22 H 8.005684 6.060647 6.168073 3.892556 3.397091 23 H 6.941351 4.599868 4.599480 3.400344 2.146169 24 H 4.646422 2.329680 2.199457 2.156776 1.081619 25 C 3.341798 3.467754 2.785724 2.512984 3.585754 26 C 3.592691 4.476407 4.015968 3.612094 4.844895 27 C 4.697922 5.717110 4.978371 4.764058 5.922969 28 C 5.439837 6.122138 5.018489 5.073583 6.019722 29 C 5.277127 5.428309 4.097353 4.356010 5.058901 30 C 4.325593 4.104992 2.855196 3.054951 3.741462 31 H 4.666033 3.871958 2.436520 2.882975 3.156245 32 H 6.152109 6.104135 4.601958 5.038640 5.522352 33 H 6.397568 7.178400 6.011150 6.119907 7.033943 34 H 5.245658 6.557420 5.953473 5.660762 6.888337 35 H 3.359511 4.534583 4.479058 3.862146 5.179609 36 O 2.549860 2.702983 3.373193 2.417159 3.582152 37 H 2.962202 2.581055 3.667198 2.459059 3.424335 16 17 18 19 20 16 C 0.000000 17 C 1.387873 0.000000 18 C 2.400974 1.393112 0.000000 19 C 2.771860 2.410313 1.387486 0.000000 20 H 3.854876 3.390359 2.143033 1.083025 0.000000 21 H 3.385450 2.151586 1.083772 2.142608 2.463396 22 H 2.148990 1.083512 2.153543 3.393125 4.285940 23 H 1.083695 2.147446 3.386614 3.855518 4.938537 24 H 2.135284 3.382728 3.857707 3.389711 4.287883 25 C 4.739971 5.064664 4.369340 3.083386 2.936533 26 C 5.936253 6.060511 5.127698 3.816686 3.266557 27 C 6.937234 6.997172 6.047452 4.854441 4.259145 28 C 6.958925 7.091558 6.308089 5.255814 4.863722 29 C 5.968471 6.258669 5.704771 4.745658 4.643493 30 C 4.769585 5.190648 4.718136 3.676918 3.752730 31 H 4.121891 4.738154 4.558303 3.707826 4.080413 32 H 6.310304 6.645651 6.248828 5.451454 5.470208 33 H 7.915708 8.000489 7.210268 6.230991 5.802244 34 H 7.884293 7.853224 6.802178 5.621867 4.882368 35 H 6.266247 6.320377 5.293721 3.954575 3.255041 36 O 4.709639 4.963900 4.198252 2.884795 2.665756 37 H 4.435266 4.691745 4.036961 2.897625 2.862636 21 22 23 24 25 21 H 0.000000 22 H 2.483115 0.000000 23 H 4.286071 2.479079 0.000000 24 H 4.941478 4.275247 2.446038 0.000000 25 C 5.063742 6.109589 5.626569 3.847591 0.000000 26 C 5.611468 7.077000 6.887898 5.178790 1.393943 27 C 6.421086 7.956796 7.864352 6.244670 2.420531 28 C 6.727679 7.998614 7.789840 6.271066 2.805930 29 C 6.273977 7.153906 6.698404 5.223752 2.423671 30 C 5.441326 6.160561 5.521072 3.890243 1.397557 31 H 5.398147 5.667434 4.731229 3.169708 2.153783 32 H 6.818712 7.458142 6.920546 5.617047 3.401161 33 H 7.552274 8.858287 8.723373 7.280822 3.889458 34 H 7.061773 8.793299 8.844660 7.242814 3.397441 35 H 5.707923 7.336360 7.254282 5.552004 2.141994 36 O 4.860375 6.009151 5.632418 3.913929 2.389487 37 H 4.713992 5.691185 5.311369 3.776308 3.215697 26 27 28 29 30 26 C 0.000000 27 C 1.393467 0.000000 28 C 2.415251 1.389027 0.000000 29 C 2.777729 2.400689 1.392266 0.000000 30 C 2.400333 2.771283 2.410792 1.388942 0.000000 31 H 3.386408 3.855037 3.387333 2.138661 1.083950 32 H 3.861416 3.385724 2.151260 1.083735 2.143450 33 H 3.398471 2.150777 1.083529 2.152527 3.393639 34 H 2.145684 1.083952 2.147605 3.385878 3.855202 35 H 1.080823 2.149643 3.393403 3.858549 3.380442 36 O 2.690683 4.082736 4.967469 4.809245 3.702884 37 H 3.636399 5.026146 5.879003 5.628225 4.433598 31 32 33 34 35 31 H 0.000000 32 H 2.454716 0.000000 33 H 4.281188 2.482565 0.000000 34 H 4.938948 4.285826 2.479818 0.000000 35 H 4.281110 4.942231 4.289944 2.469321 0.000000 36 O 4.102843 5.784984 6.017747 4.683644 2.288074 37 H 4.664455 6.557071 6.937507 5.616840 3.197283 36 37 36 O 0.000000 37 H 0.964200 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174690 -0.226865 0.550358 2 6 0 0.946144 -1.094023 -0.065200 3 6 0 2.347924 -0.653137 0.338946 4 6 0 3.443812 -1.574669 -0.164738 5 6 0 4.867962 -1.132801 0.105979 6 1 0 5.561472 -1.926725 -0.164800 7 1 0 5.092580 -0.240329 -0.486101 8 1 0 5.000424 -0.859660 1.155944 9 8 0 3.203539 -2.605506 -0.755601 10 1 0 2.565978 0.360331 -0.014710 11 1 0 2.432903 -0.597748 1.429713 12 1 0 0.797855 -2.132308 0.242060 13 1 0 0.868942 -1.085253 -1.153809 14 6 0 -1.581598 -0.740653 0.201352 15 6 0 -1.820869 -1.762579 -0.717177 16 6 0 -3.120493 -2.191372 -0.984188 17 6 0 -4.199241 -1.607108 -0.335241 18 6 0 -3.972274 -0.586046 0.584912 19 6 0 -2.678822 -0.157472 0.846491 20 1 0 -2.509552 0.640344 1.559079 21 1 0 -4.806515 -0.119845 1.096048 22 1 0 -5.208749 -1.941579 -0.542655 23 1 0 -3.282740 -2.987680 -1.701100 24 1 0 -1.000557 -2.241113 -1.234857 25 6 0 -0.028671 1.232671 0.103880 26 6 0 0.280331 2.247608 1.008036 27 6 0 0.427209 3.563181 0.572782 28 6 0 0.269120 3.882440 -0.769782 29 6 0 -0.042488 2.874818 -1.678629 30 6 0 -0.191691 1.564099 -1.243987 31 1 0 -0.453112 0.795142 -1.961840 32 1 0 -0.176655 3.110850 -2.727805 33 1 0 0.382478 4.905996 -1.106709 34 1 0 0.665801 4.339355 1.290819 35 1 0 0.403515 2.005692 2.054211 36 8 0 -0.029755 -0.239939 1.985653 37 1 0 -0.354322 -1.090473 2.303349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4344314 0.2911329 0.2060310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8367941949 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.71D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000197 -0.000022 0.000091 Ang= 0.02 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) = -809.336676450 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0042 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 -0.000047209 -0.000047849 0.000021030 2 6 0.000016861 0.000007931 -0.000018976 3 6 -0.000025077 0.000016068 -0.000000300 4 6 0.000001793 -0.000017328 -0.000032467 5 6 -0.000029229 -0.000002158 -0.000001216 6 1 0.000019776 0.000001835 0.000014171 7 1 -0.000011852 -0.000007264 0.000004945 8 1 -0.000019169 0.000018090 -0.000001082 9 8 0.000047295 0.000000998 0.000010549 10 1 0.000005193 -0.000015469 0.000019392 11 1 0.000012138 0.000004532 0.000002855 12 1 0.000004568 -0.000005584 0.000004169 13 1 -0.000007921 -0.000017293 0.000003550 14 6 -0.000017662 -0.000015292 0.000059007 15 6 0.000045910 0.000001658 -0.000007158 16 6 -0.000022285 0.000006540 -0.000036473 17 6 -0.000013541 -0.000008742 0.000040437 18 6 0.000039401 0.000006665 -0.000006847 19 6 -0.000027670 0.000009022 -0.000055509 20 1 0.000001146 -0.000000476 0.000009383 21 1 -0.000007691 -0.000002047 0.000001514 22 1 -0.000000060 -0.000000094 -0.000000630 23 1 0.000000444 -0.000001041 0.000003065 24 1 -0.000001436 0.000000958 0.000001908 25 6 0.000007461 0.000020762 -0.000004935 26 6 -0.000012331 0.000008496 0.000014557 27 6 0.000003261 -0.000017207 -0.000002728 28 6 0.000011501 0.000009179 -0.000008346 29 6 -0.000012873 0.000011043 0.000008768 30 6 0.000001334 -0.000024839 0.000001790 31 1 -0.000001294 0.000006305 -0.000001234 32 1 0.000001185 0.000001563 -0.000001778 33 1 0.000002872 0.000001671 -0.000000265 34 1 0.000000168 0.000000570 -0.000001629 35 1 -0.000000551 0.000000748 -0.000005081 36 8 0.000038463 0.000059456 -0.000033600 37 1 -0.000002917 -0.000011410 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059456 RMS 0.000018624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068130 RMS 0.000010934 Search for a local minimum. Step number 35 out of a maximum of 205 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 16 18 19 25 26 27 28 29 30 31 32 33 34 35 DE= -5.83D-07 DEPred=-1.07D-06 R= 5.46D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.7063D-01 3.7263D-01 Trust test= 5.46D-01 RLast= 1.24D-01 DXMaxT set to 1.71D-01 ITU= 1 -1 1 -1 -1 1 -1 1 0 1 1 0 0 -1 1 -1 1 -1 1 1 ITU= 1 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00017 0.00179 0.00221 0.00264 0.00331 Eigenvalues --- 0.00350 0.00675 0.01542 0.01725 0.01995 Eigenvalues --- 0.02099 0.02146 0.02169 0.02175 0.02187 Eigenvalues --- 0.02197 0.02203 0.02208 0.02210 0.02212 Eigenvalues --- 0.02220 0.02228 0.02275 0.02297 0.02500 Eigenvalues --- 0.02806 0.03741 0.03840 0.04788 0.05275 Eigenvalues --- 0.05397 0.06260 0.07208 0.08048 0.08483 Eigenvalues --- 0.09556 0.10136 0.12151 0.13190 0.15510 Eigenvalues --- 0.15805 0.15905 0.15984 0.15992 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16031 0.16044 Eigenvalues --- 0.16148 0.16510 0.16621 0.17275 0.18543 Eigenvalues --- 0.21521 0.21969 0.21990 0.22007 0.22037 Eigenvalues --- 0.22730 0.23494 0.23881 0.24720 0.24851 Eigenvalues --- 0.26287 0.26385 0.28205 0.29833 0.30072 Eigenvalues --- 0.31289 0.32064 0.32935 0.34176 0.34235 Eigenvalues --- 0.34342 0.34492 0.34767 0.34810 0.35062 Eigenvalues --- 0.35471 0.35512 0.35518 0.35545 0.35553 Eigenvalues --- 0.35563 0.35574 0.35581 0.35960 0.36144 Eigenvalues --- 0.38107 0.42336 0.42420 0.43107 0.43662 Eigenvalues --- 0.43786 0.46328 0.46790 0.46846 0.47020 Eigenvalues --- 0.47159 0.47472 0.47601 0.54909 0.99495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.70904903D-07. 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. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79146 -1.07438 -0.60335 0.39495 1.49132 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01381001 RMS(Int)= 0.00029473 Iteration 2 RMS(Cart)= 0.00031548 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91970 0.00001 -0.00012 0.00002 -0.00009 2.91961 R2 2.90623 -0.00000 0.00003 -0.00006 -0.00004 2.90620 R3 2.89746 -0.00001 -0.00006 -0.00002 -0.00008 2.89738 R4 2.72622 0.00007 0.00034 0.00003 0.00037 2.72659 R5 2.88002 0.00001 -0.00009 0.00005 -0.00004 2.87998 R6 2.06528 -0.00001 0.00013 -0.00003 0.00010 2.06538 R7 2.06241 0.00002 -0.00005 0.00000 -0.00005 2.06235 R8 2.86833 -0.00000 -0.00016 0.00021 0.00005 2.86839 R9 2.06986 0.00001 0.00022 -0.00003 0.00020 2.07006 R10 2.07015 0.00001 -0.00010 -0.00008 -0.00019 2.06996 R11 2.86388 -0.00003 -0.00000 -0.00005 -0.00005 2.86383 R12 2.29076 -0.00003 0.00000 -0.00002 -0.00002 2.29074 R13 2.05676 0.00001 0.00005 -0.00004 0.00001 2.05676 R14 2.06795 0.00000 -0.00033 0.00003 -0.00030 2.06765 R15 2.06541 -0.00000 0.00031 -0.00002 0.00029 2.06570 R16 2.63566 -0.00003 -0.00010 -0.00001 -0.00012 2.63555 R17 2.64576 0.00004 0.00016 0.00001 0.00017 2.64592 R18 2.63492 0.00002 0.00008 0.00001 0.00009 2.63501 R19 2.04396 0.00000 0.00001 -0.00000 0.00000 2.04397 R20 2.62270 -0.00002 -0.00008 -0.00002 -0.00010 2.62260 R21 2.04789 0.00000 0.00000 -0.00000 0.00000 2.04789 R22 2.63260 0.00002 0.00006 0.00003 0.00009 2.63269 R23 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R24 2.62197 -0.00002 -0.00005 -0.00003 -0.00009 2.62188 R25 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R26 2.04662 -0.00000 -0.00003 0.00001 -0.00001 2.04661 R27 2.63417 -0.00001 -0.00002 -0.00001 -0.00003 2.63414 R28 2.64100 0.00001 0.00005 -0.00000 0.00005 2.64105 R29 2.63327 0.00001 0.00005 -0.00000 0.00004 2.63331 R30 2.04246 0.00000 0.00000 -0.00000 0.00000 2.04246 R31 2.62488 -0.00001 -0.00003 -0.00000 -0.00004 2.62484 R32 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R33 2.63100 0.00001 0.00004 0.00000 0.00004 2.63104 R34 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R35 2.62472 -0.00001 -0.00004 -0.00001 -0.00005 2.62467 R36 2.04796 -0.00000 -0.00001 0.00000 -0.00001 2.04795 R37 2.04837 0.00000 -0.00001 0.00000 -0.00000 2.04837 R38 1.82207 -0.00001 -0.00002 -0.00000 -0.00002 1.82205 A1 1.96679 -0.00000 -0.00006 0.00005 -0.00001 1.96678 A2 1.92747 -0.00001 -0.00004 -0.00002 -0.00006 1.92741 A3 1.89485 0.00001 0.00003 0.00004 0.00007 1.89492 A4 1.91671 0.00001 0.00016 -0.00006 0.00010 1.91681 A5 1.89089 -0.00001 -0.00003 -0.00006 -0.00009 1.89081 A6 1.86374 -0.00000 -0.00008 0.00006 -0.00002 1.86372 A7 1.98147 0.00003 0.00028 -0.00007 0.00021 1.98168 A8 1.89945 -0.00001 -0.00021 -0.00002 -0.00023 1.89922 A9 1.91939 -0.00001 0.00019 -0.00003 0.00016 1.91955 A10 1.90189 -0.00001 0.00012 0.00006 0.00017 1.90206 A11 1.90418 -0.00001 -0.00028 0.00008 -0.00021 1.90398 A12 1.85299 0.00000 -0.00011 -0.00001 -0.00013 1.85286 A13 1.98280 0.00002 -0.00001 -0.00005 -0.00006 1.98274 A14 1.94460 0.00000 -0.00060 -0.00015 -0.00075 1.94385 A15 1.92839 0.00000 0.00106 -0.00020 0.00087 1.92925 A16 1.88691 -0.00002 -0.00179 0.00013 -0.00166 1.88526 A17 1.88084 -0.00001 0.00137 0.00026 0.00163 1.88248 A18 1.83306 0.00000 -0.00003 0.00003 -0.00000 1.83306 A19 2.02883 0.00001 0.00002 0.00005 0.00007 2.02890 A20 2.13521 0.00004 0.00007 -0.00010 -0.00003 2.13518 A21 2.11914 -0.00004 -0.00009 0.00005 -0.00004 2.11910 A22 1.91948 0.00003 0.00018 -0.00011 0.00009 1.91956 A23 1.91137 -0.00001 0.00313 -0.00011 0.00302 1.91438 A24 1.93730 -0.00003 -0.00323 0.00018 -0.00305 1.93426 A25 1.90658 -0.00001 0.00165 0.00016 0.00182 1.90840 A26 1.92205 -0.00001 -0.00209 0.00031 -0.00177 1.92028 A27 1.86615 0.00002 0.00043 -0.00044 -0.00001 1.86614 A28 2.15457 0.00000 0.00004 0.00000 0.00004 2.15461 A29 2.06372 0.00000 -0.00003 -0.00001 -0.00005 2.06368 A30 2.06487 -0.00000 -0.00000 0.00001 0.00001 2.06487 A31 2.10754 0.00000 -0.00001 -0.00000 -0.00001 2.10752 A32 2.10512 0.00000 0.00002 0.00002 0.00004 2.10516 A33 2.07052 -0.00000 -0.00000 -0.00002 -0.00002 2.07050 A34 2.10072 0.00000 0.00001 -0.00000 0.00001 2.10073 A35 2.08541 -0.00000 -0.00001 -0.00002 -0.00004 2.08538 A36 2.09705 0.00000 0.00000 0.00003 0.00003 2.09707 A37 2.08375 0.00000 0.00003 -0.00000 0.00003 2.08378 A38 2.09985 -0.00000 -0.00001 0.00002 0.00001 2.09986 A39 2.09958 -0.00000 -0.00002 -0.00002 -0.00004 2.09954 A40 2.09763 -0.00000 -0.00004 0.00001 -0.00003 2.09760 A41 2.09600 -0.00000 -0.00005 -0.00001 -0.00006 2.09593 A42 2.08955 0.00001 0.00009 0.00000 0.00009 2.08965 A43 2.11186 -0.00000 0.00001 -0.00001 -0.00000 2.11186 A44 2.08007 -0.00001 -0.00012 0.00000 -0.00011 2.07995 A45 2.09126 0.00001 0.00011 0.00001 0.00012 2.09138 A46 2.12389 -0.00000 -0.00001 0.00003 0.00003 2.12392 A47 2.08918 -0.00000 0.00000 -0.00004 -0.00004 2.08914 A48 2.07004 0.00000 0.00000 0.00001 0.00001 2.07005 A49 2.10385 0.00000 -0.00000 -0.00001 -0.00001 2.10384 A50 2.08304 0.00000 0.00002 0.00001 0.00003 2.08307 A51 2.09629 -0.00000 -0.00002 -0.00000 -0.00002 2.09627 A52 2.10239 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A53 2.08555 0.00000 0.00001 -0.00001 -0.00000 2.08555 A54 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09525 A55 2.08297 0.00000 0.00000 0.00000 0.00001 2.08298 A56 2.10107 -0.00000 -0.00004 0.00002 -0.00002 2.10104 A57 2.09914 0.00000 0.00003 -0.00002 0.00001 2.09915 A58 2.09756 0.00000 0.00001 -0.00000 0.00000 2.09756 A59 2.09676 -0.00000 -0.00001 -0.00000 -0.00001 2.09676 A60 2.08884 -0.00000 -0.00000 0.00001 0.00001 2.08885 A61 2.10955 -0.00000 -0.00001 -0.00000 -0.00001 2.10954 A62 2.09279 -0.00001 -0.00007 0.00001 -0.00006 2.09273 A63 2.08073 0.00001 0.00008 -0.00000 0.00007 2.08080 A64 1.87757 -0.00001 -0.00013 -0.00003 -0.00015 1.87742 D1 -3.07933 0.00000 -0.00055 0.00013 -0.00042 -3.07975 D2 -0.95805 0.00000 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0.00007 3.13588 D57 -0.00252 -0.00000 0.00000 0.00004 0.00004 -0.00248 D58 0.00157 -0.00000 -0.00011 0.00006 -0.00005 0.00152 D59 -3.14059 -0.00000 -0.00008 0.00006 -0.00002 -3.14060 D60 3.13988 -0.00000 -0.00004 0.00002 -0.00002 3.13986 D61 -0.00228 -0.00000 -0.00002 0.00003 0.00001 -0.00227 D62 0.00200 0.00000 -0.00004 0.00008 0.00004 0.00204 D63 3.13847 0.00000 -0.00009 0.00002 -0.00007 3.13841 D64 -3.13903 0.00000 -0.00007 0.00008 0.00001 -3.13902 D65 -0.00255 -0.00000 -0.00011 0.00001 -0.00010 -0.00265 D66 -0.00490 -0.00000 0.00009 -0.00010 -0.00001 -0.00491 D67 3.13596 -0.00000 0.00005 -0.00006 -0.00001 3.13595 D68 -3.14139 0.00000 0.00013 -0.00003 0.00010 -3.14129 D69 -0.00053 0.00000 0.00009 0.00000 0.00010 -0.00043 D70 3.12464 -0.00000 -0.00019 0.00002 -0.00017 3.12447 D71 -0.01931 -0.00000 -0.00031 0.00005 -0.00025 -0.01957 D72 -0.00366 -0.00000 -0.00001 0.00000 -0.00000 -0.00367 D73 3.13557 -0.00000 -0.00013 0.00004 -0.00009 3.13548 D74 -3.12243 0.00000 0.00013 0.00003 0.00016 -3.12227 D75 0.03589 0.00000 0.00020 -0.00007 0.00013 0.03602 D76 0.00615 0.00000 -0.00005 0.00004 -0.00001 0.00614 D77 -3.11872 0.00000 0.00002 -0.00005 -0.00003 -3.11875 D78 -0.00121 -0.00000 0.00002 -0.00003 -0.00000 -0.00121 D79 3.13962 -0.00000 -0.00003 0.00002 -0.00001 3.13961 D80 -3.14042 0.00000 0.00014 -0.00007 0.00008 -3.14034 D81 0.00041 0.00000 0.00009 -0.00002 0.00007 0.00048 D82 0.00366 0.00000 0.00002 0.00000 0.00003 0.00368 D83 3.14036 0.00000 0.00006 0.00001 0.00007 3.14043 D84 -3.13716 0.00000 0.00007 -0.00005 0.00003 -3.13713 D85 -0.00046 0.00000 0.00012 -0.00004 0.00008 -0.00038 D86 -0.00119 -0.00000 -0.00008 0.00005 -0.00004 -0.00123 D87 3.13288 -0.00000 -0.00003 0.00002 -0.00000 3.13288 D88 -3.13789 -0.00000 -0.00012 0.00004 -0.00008 -3.13798 D89 -0.00382 -0.00000 -0.00007 0.00001 -0.00005 -0.00387 D90 -0.00377 0.00000 0.00010 -0.00007 0.00003 -0.00374 D91 3.12122 -0.00000 0.00002 0.00003 0.00005 3.12127 D92 -3.13788 0.00000 0.00004 -0.00005 -0.00000 -3.13788 D93 -0.01289 -0.00000 -0.00003 0.00005 0.00002 -0.01287 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.107168 0.001800 NO RMS Displacement 0.013822 0.001200 NO Predicted change in Energy=-3.641990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015935 0.019972 0.002126 2 6 0 0.004285 0.048789 1.546802 3 6 0 1.396727 0.043737 2.166249 4 6 0 1.390369 0.190812 3.676978 5 6 0 2.738329 0.105813 4.364319 6 1 0 2.630912 0.333447 5.423205 7 1 0 3.147383 -0.902552 4.250080 8 1 0 3.453128 0.793131 3.904346 9 8 0 0.369403 0.363024 4.307394 10 1 0 1.941052 -0.873742 1.917436 11 1 0 2.004440 0.855621 1.752271 12 1 0 -0.529179 0.943109 1.878696 13 1 0 -0.560563 -0.802124 1.931432 14 6 0 -1.394582 0.113212 -0.603566 15 6 0 -2.562980 0.044639 0.154887 16 6 0 -3.814147 0.145362 -0.452364 17 6 0 -3.915516 0.318737 -1.825576 18 6 0 -2.755140 0.389535 -2.593305 19 6 0 -1.510958 0.284926 -1.988276 20 1 0 -0.612766 0.335489 -2.591289 21 1 0 -2.821228 0.521792 -3.666943 22 1 0 -4.888133 0.397826 -2.296491 23 1 0 -4.708686 0.090254 0.156863 24 1 0 -2.516498 -0.084692 1.227742 25 6 0 0.716671 -1.246224 -0.504332 26 6 0 1.921859 -1.186843 -1.202204 27 6 0 2.548395 -2.354266 -1.633931 28 6 0 1.981355 -3.595263 -1.373680 29 6 0 0.776195 -3.662797 -0.679782 30 6 0 0.150510 -2.498863 -0.252152 31 1 0 -0.796776 -2.568513 0.270096 32 1 0 0.318335 -4.623865 -0.476842 33 1 0 2.469050 -4.502169 -1.710893 34 1 0 3.484246 -2.288221 -2.176864 35 1 0 2.367523 -0.224100 -1.408821 36 8 0 0.788830 1.142068 -0.472587 37 1 0 0.244067 1.931874 -0.377207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544989 0.000000 3 C 2.567212 1.524019 0.000000 4 C 3.927187 2.545397 1.517885 0.000000 5 C 5.142716 3.926404 2.575900 1.515473 0.000000 6 H 6.026979 4.691130 3.494984 2.146765 1.088392 7 H 5.357437 4.253448 2.881425 2.147322 1.094155 8 H 5.257318 4.243415 2.794880 2.160893 1.093123 9 O 4.333354 2.802306 2.396215 1.212210 2.383529 10 H 2.858883 2.177039 1.095429 2.128971 2.753618 11 H 2.777674 2.166521 1.095375 2.126864 2.814888 12 H 2.161214 1.092953 2.144918 2.735769 4.189988 13 H 2.174951 1.091351 2.145136 2.799819 4.198330 14 C 1.537893 2.566138 3.932952 5.107351 6.462267 15 C 2.583553 2.920325 4.441268 5.296740 6.769559 16 C 3.858990 4.311197 5.832724 6.643833 8.132462 17 C 4.345809 5.177900 6.650580 7.645056 9.090313 18 C 3.814669 4.987086 6.325420 7.519388 8.869455 19 C 2.522559 3.853376 5.076700 6.365663 7.644866 20 H 2.687121 4.193656 5.172751 6.582147 7.724187 21 H 4.665124 5.948983 7.214278 8.472324 9.776650 22 H 5.429208 6.231251 7.716275 8.668609 10.129886 23 H 4.727676 4.913832 6.427742 7.042712 8.553418 24 H 2.815369 2.544399 4.026242 4.619336 6.122713 25 C 1.533227 2.528182 3.042775 4.472393 5.442321 26 C 2.557218 3.572242 3.624440 5.097729 5.772673 27 C 3.837583 4.729083 4.638763 6.002017 6.485912 28 C 4.338853 5.071207 5.110304 6.339778 6.869905 29 C 3.821750 4.396520 4.714164 5.848835 6.595100 30 C 2.535211 3.122203 3.723780 4.920332 5.898555 31 H 2.726272 3.020256 3.902653 4.899421 6.034206 32 H 4.678255 5.101711 5.471322 6.448612 7.187701 33 H 5.422358 6.115461 6.070203 7.226118 7.629823 34 H 4.701588 5.606909 5.353353 6.693086 7.005345 35 H 2.753236 3.794084 3.714203 5.195415 5.794435 36 O 1.442851 2.426665 2.922212 4.299491 5.316956 37 H 1.962475 2.702835 3.370883 4.558697 5.660204 6 7 8 9 10 6 H 0.000000 7 H 1.780635 0.000000 8 H 1.787255 1.757371 0.000000 9 O 2.521970 3.053219 3.139554 0.000000 10 H 3.771423 2.626270 3.002108 3.116339 0.000000 11 H 3.760437 3.261371 2.595000 3.073215 1.738388 12 H 4.787631 4.748372 4.470405 2.653775 3.066674 13 H 4.864927 4.374366 4.748362 2.804925 2.502679 14 C 7.250868 6.724515 6.654611 5.224135 4.296043 15 C 7.403722 7.090559 7.128270 5.093481 4.923038 16 C 8.723329 8.466050 8.497871 6.340722 6.306888 17 C 9.767332 9.396259 9.346335 7.481699 7.052059 18 C 9.658010 9.129140 8.995830 7.575165 6.633014 19 C 8.490436 7.875743 7.721620 6.570945 5.339801 20 H 8.646015 7.904163 7.676862 6.968303 5.320980 21 H 10.601514 10.016603 9.836950 8.590424 7.470751 22 H 10.776544 10.445961 10.401120 8.441220 8.124767 23 H 9.036769 8.913917 9.008489 6.564167 6.946072 24 H 6.653765 6.471706 6.600850 4.244188 4.579086 25 C 6.426148 5.350786 5.575267 5.085566 2.739126 26 C 6.834478 5.595546 5.686997 5.930252 3.135372 27 C 7.552071 6.089979 6.434062 6.887018 3.895257 28 C 7.877458 6.343263 7.020091 7.109222 4.270801 29 C 7.527045 6.127400 6.930765 6.422199 3.985130 30 C 6.810585 5.639109 6.246678 5.387743 3.248719 31 H 6.835565 5.845690 6.524577 5.123832 3.616860 32 H 8.045714 6.647968 7.639737 6.910903 4.735947 33 H 8.620020 6.996469 7.780714 8.018628 5.158394 34 H 8.084700 6.583249 6.817390 7.666613 4.598423 35 H 6.859797 5.752534 5.517522 6.083775 3.415831 36 O 6.229566 5.660991 5.135930 4.861177 3.332164 37 H 6.472772 6.154267 5.470512 4.941911 4.002078 11 12 13 14 15 11 H 0.000000 12 H 2.538280 0.000000 13 H 3.059323 1.746312 0.000000 14 C 4.201725 2.756679 2.821284 0.000000 15 C 4.906185 2.813381 2.807631 1.394671 0.000000 16 C 6.262654 4.106246 4.143190 2.424498 1.394388 17 C 6.937948 5.057544 5.160150 2.809031 2.413860 18 C 6.461801 5.025947 5.168121 2.426218 2.776408 19 C 5.164824 4.043584 4.177205 1.400161 2.399508 20 H 5.097727 4.511869 4.663893 2.147483 3.380741 21 H 7.264049 6.015406 6.181033 3.403900 3.860149 22 H 8.006849 6.060529 6.167908 3.892544 3.397107 23 H 6.942419 4.600038 4.599169 3.400304 2.146192 24 H 4.647386 2.330140 2.198993 2.156745 1.081621 25 C 3.341910 3.467585 2.785947 2.513027 3.585667 26 C 3.592687 4.476185 4.016231 3.612103 4.844794 27 C 4.697406 5.716878 4.978612 4.764154 5.922902 28 C 5.438977 6.121892 5.018639 5.073738 6.019667 29 C 5.276321 5.428092 4.097415 4.356182 5.058837 30 C 4.325197 4.104834 2.855274 3.055116 3.741405 31 H 4.665656 3.871781 2.436383 2.883107 3.156155 32 H 6.151151 6.103936 4.601950 5.038853 5.522317 33 H 6.396505 7.178132 6.011275 6.120095 7.033912 34 H 5.245156 6.557182 5.953743 5.660839 6.888268 35 H 3.360079 4.534428 4.479408 3.862078 5.179504 36 O 2.551422 2.702826 3.373433 2.417227 3.582276 37 H 2.965116 2.581601 3.667696 2.458443 3.424076 16 17 18 19 20 16 C 0.000000 17 C 1.387821 0.000000 18 C 2.400988 1.393159 0.000000 19 C 2.771856 2.410293 1.387441 0.000000 20 H 3.854865 3.390391 2.143057 1.083019 0.000000 21 H 3.385425 2.151587 1.083770 2.142624 2.463543 22 H 2.148951 1.083513 2.153561 3.393090 4.285972 23 H 1.083696 2.147415 3.386641 3.855514 4.938527 24 H 2.135316 3.382714 3.857751 3.389764 4.287860 25 C 4.739992 5.064775 4.369553 3.083641 2.936768 26 C 5.936227 6.060554 5.127812 3.816837 3.266707 27 C 6.937303 6.997415 6.047837 4.854816 4.259607 28 C 6.959091 7.092016 6.308763 5.256410 4.864447 29 C 5.968670 6.259201 5.705549 4.746339 4.644282 30 C 4.769750 5.191059 4.718754 3.677510 3.753359 31 H 4.122086 4.738628 4.558981 3.708425 4.081006 32 H 6.310589 6.646344 6.249787 5.452244 5.471108 33 H 7.915933 8.001060 7.211074 6.231668 5.803070 34 H 7.884336 7.853413 6.802480 5.622162 4.882735 35 H 6.266127 6.320200 5.293508 3.954426 3.254764 36 O 4.709695 4.963802 4.198033 2.884620 2.665322 37 H 4.434678 4.690641 4.035486 2.896221 2.860904 21 22 23 24 25 21 H 0.000000 22 H 2.483063 0.000000 23 H 4.286049 2.479063 0.000000 24 H 4.941520 4.275242 2.446033 0.000000 25 C 5.064062 6.109711 5.626531 3.847417 0.000000 26 C 5.611706 7.077050 6.887828 5.178647 1.393926 27 C 6.421659 7.957069 7.864340 6.244460 2.420529 28 C 6.728596 7.999139 7.789882 6.270741 2.805918 29 C 6.274979 7.154510 6.698454 5.223342 2.423664 30 C 5.442093 6.161011 5.521106 3.889889 1.397583 31 H 5.398951 5.667958 4.731269 3.169211 2.153766 32 H 6.819925 7.458942 6.920653 5.616580 3.401159 33 H 7.553367 8.858952 8.723460 7.280478 3.889447 34 H 7.062259 8.793514 8.844634 7.242638 3.397438 35 H 5.707767 7.336163 7.254165 5.551987 2.141997 36 O 4.860162 6.009030 5.632513 3.914237 2.389593 37 H 4.712402 5.690030 5.310985 3.776654 3.215560 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.415250 1.389007 0.000000 29 C 2.777736 2.400697 1.392288 0.000000 30 C 2.400349 2.771295 2.410791 1.388917 0.000000 31 H 3.386393 3.855047 3.387363 2.138682 1.083948 32 H 3.861419 3.385720 2.151273 1.083731 2.143428 33 H 3.398466 2.150746 1.083530 2.152555 3.393639 34 H 2.145704 1.083953 2.147591 3.385890 3.855215 35 H 1.080824 2.149650 3.393391 3.858556 3.380470 36 O 2.690710 4.082785 4.967534 4.809346 3.703029 37 H 3.636207 5.025960 5.878807 5.628059 4.433489 31 32 33 34 35 31 H 0.000000 32 H 2.454762 0.000000 33 H 4.281234 2.482593 0.000000 34 H 4.938959 4.285825 2.479782 0.000000 35 H 4.281100 4.942234 4.289922 2.469322 0.000000 36 O 4.102942 5.785098 6.017803 4.683663 2.288060 37 H 4.664315 6.556916 6.937303 5.616647 3.197111 36 37 36 O 0.000000 37 H 0.964188 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174611 -0.226640 0.550604 2 6 0 0.946294 -1.093728 -0.064801 3 6 0 2.348170 -0.652083 0.338100 4 6 0 3.444249 -1.571708 -0.168729 5 6 0 4.867910 -1.141869 0.122970 6 1 0 5.562222 -1.921790 -0.184032 7 1 0 5.093766 -0.220469 -0.422177 8 1 0 4.997565 -0.922543 1.185986 9 8 0 3.204474 -2.592589 -0.776811 10 1 0 2.564996 0.361268 -0.016964 11 1 0 2.434712 -0.595503 1.428584 12 1 0 0.798334 -2.131849 0.243351 13 1 0 0.868681 -1.085977 -1.153361 14 6 0 -1.581428 -0.741051 0.202234 15 6 0 -1.820673 -1.763293 -0.715856 16 6 0 -3.120292 -2.192690 -0.982177 17 6 0 -4.198953 -1.608671 -0.332978 18 6 0 -3.972025 -0.587235 0.586839 19 6 0 -2.678671 -0.158088 0.847728 20 1 0 -2.509288 0.639983 1.559993 21 1 0 -4.806299 -0.121220 1.098087 22 1 0 -5.208424 -1.943588 -0.539860 23 1 0 -3.282504 -2.989270 -1.698796 24 1 0 -1.000419 -2.241643 -1.233802 25 6 0 -0.029030 1.232676 0.103406 26 6 0 0.279868 2.248139 1.006982 27 6 0 0.426542 3.563511 0.570983 28 6 0 0.268352 3.881991 -0.771733 29 6 0 -0.043186 2.873814 -1.680022 30 6 0 -0.192170 1.563334 -1.244662 31 1 0 -0.453489 0.793889 -1.962025 32 1 0 -0.177432 3.109254 -2.729315 33 1 0 0.381621 4.905371 -1.109225 34 1 0 0.665051 4.340119 1.288581 35 1 0 0.403065 2.006855 2.053301 36 8 0 -0.029397 -0.238958 1.986076 37 1 0 -0.354848 -1.088967 2.304233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4344772 0.2910199 0.2060938 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8374247090 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.70D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000162 -0.000008 -0.000079 Ang= -0.02 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) = -809.336676169 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0042 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 0.000002934 0.000005645 -0.000006181 2 6 -0.000010177 0.000001830 0.000013251 3 6 0.000024101 -0.000010322 -0.000008686 4 6 -0.000003722 0.000012082 0.000028132 5 6 -0.000002958 0.000007530 0.000014769 6 1 -0.000009324 -0.000000858 -0.000010866 7 1 0.000009171 0.000000188 -0.000005939 8 1 0.000011818 -0.000014608 -0.000008203 9 8 -0.000005812 -0.000000379 -0.000009418 10 1 -0.000000636 0.000008328 -0.000006938 11 1 -0.000012735 0.000000717 -0.000002604 12 1 0.000000665 -0.000004638 0.000000445 13 1 -0.000002436 0.000000671 -0.000003474 14 6 0.000005654 0.000000695 -0.000005504 15 6 -0.000000399 0.000001327 0.000000998 16 6 -0.000000520 -0.000000391 0.000000634 17 6 -0.000003176 0.000001162 0.000002076 18 6 0.000001942 -0.000003281 0.000001911 19 6 -0.000002298 -0.000000556 0.000002918 20 1 -0.000001434 -0.000000618 -0.000001714 21 1 -0.000000393 0.000001376 0.000000838 22 1 -0.000000252 -0.000000877 0.000000257 23 1 0.000000220 -0.000001803 0.000001402 24 1 0.000000223 -0.000000785 0.000001361 25 6 0.000002605 -0.000001667 0.000001781 26 6 -0.000000593 -0.000000452 -0.000002558 27 6 -0.000000050 0.000000863 -0.000001174 28 6 0.000001148 0.000000794 -0.000000039 29 6 0.000000846 0.000000314 -0.000001041 30 6 -0.000000995 0.000002783 -0.000000846 31 1 0.000000962 -0.000001406 -0.000000019 32 1 0.000000800 -0.000000422 -0.000000347 33 1 -0.000000923 0.000000039 -0.000000982 34 1 -0.000000280 0.000001155 -0.000000589 35 1 -0.000000234 0.000000737 0.000001035 36 8 -0.000002626 -0.000004609 0.000004775 37 1 -0.000001119 -0.000000563 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028132 RMS 0.000005838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015397 RMS 0.000003685 Search for a local minimum. Step number 36 out of a maximum of 205 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 15 16 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 2.81D-07 DEPred=-3.64D-07 R=-7.72D-01 Trust test=-7.72D-01 RLast= 1.02D-01 DXMaxT set to 8.53D-02 ITU= -1 1 -1 1 -1 -1 1 -1 1 0 1 1 0 0 -1 1 -1 1 -1 1 ITU= 1 1 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00017 0.00180 0.00215 0.00233 0.00299 Eigenvalues --- 0.00347 0.00670 0.01534 0.01724 0.01998 Eigenvalues --- 0.02079 0.02147 0.02170 0.02176 0.02187 Eigenvalues --- 0.02197 0.02203 0.02206 0.02210 0.02212 Eigenvalues --- 0.02220 0.02226 0.02264 0.02297 0.02495 Eigenvalues --- 0.02807 0.03737 0.03870 0.04792 0.05278 Eigenvalues --- 0.05414 0.06199 0.07167 0.08066 0.08471 Eigenvalues --- 0.09427 0.10139 0.12152 0.13123 0.15392 Eigenvalues --- 0.15766 0.15909 0.15975 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16034 0.16043 Eigenvalues --- 0.16139 0.16357 0.16657 0.17165 0.18534 Eigenvalues --- 0.21364 0.21907 0.21992 0.22008 0.22031 Eigenvalues --- 0.22306 0.23491 0.23860 0.24692 0.24830 Eigenvalues --- 0.26055 0.26474 0.28098 0.29827 0.30139 Eigenvalues --- 0.31292 0.31965 0.32735 0.34107 0.34155 Eigenvalues --- 0.34328 0.34492 0.34685 0.34806 0.35031 Eigenvalues --- 0.35474 0.35511 0.35518 0.35545 0.35553 Eigenvalues --- 0.35562 0.35574 0.35582 0.35971 0.36093 Eigenvalues --- 0.37707 0.42323 0.42419 0.43096 0.43378 Eigenvalues --- 0.43884 0.46331 0.46779 0.46847 0.46957 Eigenvalues --- 0.47091 0.47453 0.47592 0.54895 0.99479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.13241480D-06. 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. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 81 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.03792 0.58055 0.32157 0.05996 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01079283 RMS(Int)= 0.00018072 Iteration 2 RMS(Cart)= 0.00019327 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91961 0.00000 0.00007 -0.00002 0.00005 2.91966 R2 2.90620 -0.00000 0.00003 -0.00004 -0.00001 2.90619 R3 2.89738 0.00000 0.00007 -0.00008 -0.00001 2.89737 R4 2.72659 -0.00001 -0.00030 0.00031 0.00001 2.72660 R5 2.87998 0.00000 0.00004 -0.00003 0.00000 2.87998 R6 2.06538 -0.00000 -0.00005 -0.00005 -0.00010 2.06529 R7 2.06235 -0.00000 0.00001 0.00010 0.00011 2.06246 R8 2.86839 0.00001 -0.00007 0.00002 -0.00005 2.86834 R9 2.07006 -0.00001 -0.00011 -0.00000 -0.00012 2.06994 R10 2.06996 -0.00001 0.00011 0.00006 0.00017 2.07013 R11 2.86383 0.00000 0.00005 -0.00008 -0.00003 2.86380 R12 2.29074 0.00000 0.00001 -0.00002 -0.00001 2.29073 R13 2.05676 -0.00001 0.00000 0.00002 0.00002 2.05678 R14 2.06765 0.00000 0.00015 0.00008 0.00023 2.06788 R15 2.06570 0.00000 -0.00016 -0.00007 -0.00022 2.06548 R16 2.63555 0.00000 0.00011 -0.00014 -0.00002 2.63552 R17 2.64592 -0.00000 -0.00015 0.00018 0.00003 2.64595 R18 2.63501 -0.00000 -0.00009 0.00012 0.00002 2.63503 R19 2.04397 0.00000 -0.00000 0.00000 -0.00000 2.04397 R20 2.62260 -0.00000 0.00010 -0.00012 -0.00003 2.62258 R21 2.04789 0.00000 -0.00000 0.00000 0.00000 2.04789 R22 2.63269 0.00000 -0.00009 0.00011 0.00002 2.63271 R23 2.04754 -0.00000 -0.00000 0.00000 0.00000 2.04754 R24 2.62188 -0.00000 0.00009 -0.00011 -0.00003 2.62186 R25 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R26 2.04661 0.00000 0.00001 -0.00001 -0.00000 2.04661 R27 2.63414 0.00000 0.00003 -0.00004 -0.00001 2.63413 R28 2.64105 -0.00000 -0.00004 0.00005 0.00000 2.64105 R29 2.63331 -0.00000 -0.00004 0.00005 0.00001 2.63332 R30 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R31 2.62484 0.00000 0.00004 -0.00004 -0.00001 2.62484 R32 2.04837 -0.00000 -0.00000 0.00000 -0.00000 2.04837 R33 2.63104 -0.00000 -0.00004 0.00005 0.00001 2.63105 R34 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04757 R35 2.62467 0.00000 0.00004 -0.00005 -0.00000 2.62467 R36 2.04795 0.00000 0.00001 -0.00000 0.00000 2.04796 R37 2.04837 -0.00000 0.00000 0.00000 0.00001 2.04837 R38 1.82205 -0.00000 0.00001 -0.00001 0.00000 1.82206 A1 1.96678 -0.00000 0.00001 0.00002 0.00003 1.96681 A2 1.92741 0.00000 0.00004 -0.00004 -0.00001 1.92741 A3 1.89492 -0.00000 -0.00005 -0.00001 -0.00006 1.89486 A4 1.91681 0.00000 -0.00010 0.00017 0.00007 1.91689 A5 1.89081 0.00000 0.00007 -0.00009 -0.00002 1.89079 A6 1.86372 -0.00000 0.00004 -0.00006 -0.00002 1.86369 A7 1.98168 -0.00001 -0.00017 0.00015 -0.00002 1.98167 A8 1.89922 0.00000 0.00011 0.00008 0.00019 1.89941 A9 1.91955 0.00000 -0.00004 -0.00016 -0.00019 1.91935 A10 1.90206 0.00000 -0.00010 -0.00013 -0.00023 1.90183 A11 1.90398 0.00001 0.00011 0.00006 0.00017 1.90414 A12 1.85286 -0.00000 0.00011 -0.00002 0.00008 1.85295 A13 1.98274 -0.00001 0.00003 0.00009 0.00012 1.98286 A14 1.94385 -0.00000 0.00043 0.00022 0.00064 1.94449 A15 1.92925 -0.00000 -0.00048 -0.00011 -0.00059 1.92866 A16 1.88526 0.00001 0.00095 0.00011 0.00106 1.88632 A17 1.88248 0.00001 -0.00095 -0.00036 -0.00131 1.88117 A18 1.83306 -0.00000 -0.00000 0.00004 0.00004 1.83310 A19 2.02890 -0.00000 -0.00002 -0.00006 -0.00008 2.02882 A20 2.13518 -0.00001 0.00002 0.00012 0.00014 2.13532 A21 2.11910 0.00001 0.00000 -0.00006 -0.00006 2.11904 A22 1.91956 -0.00002 -0.00005 0.00014 0.00009 1.91965 A23 1.91438 0.00000 -0.00159 -0.00071 -0.00230 1.91209 A24 1.93426 0.00001 0.00162 0.00052 0.00214 1.93639 A25 1.90840 0.00001 -0.00099 -0.00042 -0.00141 1.90699 A26 1.92028 0.00001 0.00089 0.00038 0.00127 1.92155 A27 1.86614 -0.00001 0.00007 0.00007 0.00014 1.86628 A28 2.15461 -0.00001 -0.00005 0.00005 0.00000 2.15461 A29 2.06368 0.00001 0.00005 -0.00005 0.00001 2.06369 A30 2.06487 -0.00000 -0.00001 -0.00000 -0.00001 2.06486 A31 2.10752 0.00000 0.00001 0.00000 0.00001 2.10754 A32 2.10516 -0.00000 -0.00004 0.00005 0.00000 2.10516 A33 2.07050 -0.00000 0.00003 -0.00005 -0.00002 2.07048 A34 2.10073 -0.00000 -0.00001 -0.00000 -0.00001 2.10072 A35 2.08538 -0.00000 0.00004 -0.00004 -0.00000 2.08538 A36 2.09707 0.00000 -0.00003 0.00004 0.00001 2.09708 A37 2.08378 -0.00000 -0.00003 0.00003 0.00000 2.08379 A38 2.09986 0.00000 -0.00002 0.00002 0.00001 2.09987 A39 2.09954 -0.00000 0.00004 -0.00005 -0.00001 2.09953 A40 2.09760 0.00000 0.00003 -0.00003 0.00000 2.09760 A41 2.09593 -0.00000 0.00006 -0.00008 -0.00001 2.09592 A42 2.08965 -0.00000 -0.00009 0.00010 0.00001 2.08966 A43 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A44 2.07995 0.00000 0.00012 -0.00012 -0.00001 2.07994 A45 2.09138 -0.00000 -0.00012 0.00012 0.00000 2.09138 A46 2.12392 -0.00000 -0.00003 0.00003 0.00000 2.12392 A47 2.08914 0.00000 0.00003 -0.00003 0.00000 2.08914 A48 2.07005 -0.00000 -0.00001 0.00000 -0.00001 2.07004 A49 2.10384 0.00000 0.00001 0.00000 0.00001 2.10385 A50 2.08307 -0.00000 -0.00003 0.00003 -0.00000 2.08307 A51 2.09627 0.00000 0.00003 -0.00003 -0.00000 2.09626 A52 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A53 2.08555 -0.00000 0.00000 -0.00000 0.00000 2.08555 A54 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09525 A55 2.08298 -0.00000 -0.00001 0.00000 -0.00000 2.08298 A56 2.10104 0.00000 0.00002 -0.00001 0.00001 2.10105 A57 2.09915 -0.00000 -0.00001 0.00001 -0.00000 2.09915 A58 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A59 2.09676 -0.00000 0.00001 -0.00002 -0.00001 2.09675 A60 2.08885 0.00000 -0.00001 0.00002 0.00001 2.08885 A61 2.10954 -0.00000 0.00000 -0.00000 0.00000 2.10954 A62 2.09273 0.00000 0.00006 -0.00008 -0.00002 2.09271 A63 2.08080 -0.00000 -0.00007 0.00008 0.00002 2.08082 A64 1.87742 -0.00000 0.00014 -0.00016 -0.00002 1.87740 D1 -3.07975 0.00000 0.00032 -0.00029 0.00003 -3.07972 D2 -0.95827 -0.00000 0.00015 -0.00029 -0.00014 -0.95841 D3 1.06456 -0.00000 0.00032 -0.00036 -0.00003 1.06453 D4 1.05263 0.00000 0.00042 -0.00050 -0.00008 1.05255 D5 -3.10908 -0.00000 0.00025 -0.00050 -0.00025 -3.10932 D6 -1.08624 -0.00000 0.00042 -0.00056 -0.00014 -1.08638 D7 -0.98518 0.00000 0.00038 -0.00039 -0.00002 -0.98520 D8 1.13630 -0.00000 0.00021 -0.00039 -0.00018 1.13611 D9 -3.12406 -0.00000 0.00038 -0.00046 -0.00008 -3.12413 D10 -0.14499 -0.00000 0.00006 0.00104 0.00111 -0.14389 D11 2.98888 0.00000 0.00010 0.00082 0.00092 2.98980 D12 2.01170 0.00000 0.00004 0.00113 0.00117 2.01288 D13 -1.13761 0.00000 0.00008 0.00091 0.00098 -1.13662 D14 -2.24193 0.00000 0.00008 0.00110 0.00118 -2.24075 D15 0.89195 0.00000 0.00011 0.00088 0.00099 0.89293 D16 -1.98770 -0.00000 -0.00017 0.00065 0.00048 -1.98722 D17 1.14029 0.00000 -0.00001 0.00045 0.00044 1.14073 D18 2.11592 0.00000 -0.00014 0.00053 0.00039 2.11631 D19 -1.03928 0.00000 0.00002 0.00033 0.00036 -1.03892 D20 0.06937 -0.00000 -0.00019 0.00058 0.00039 0.06976 D21 -3.08582 -0.00000 -0.00003 0.00038 0.00035 -3.08547 D22 -1.33108 0.00000 0.00029 0.00026 0.00055 -1.33052 D23 0.81017 -0.00000 0.00031 0.00023 0.00054 0.81071 D24 2.87381 -0.00000 0.00025 0.00035 0.00061 2.87442 D25 3.05599 -0.00000 -0.00086 -0.00263 -0.00350 3.05249 D26 -1.09369 0.00000 0.00074 -0.00226 -0.00152 -1.09521 D27 0.93709 -0.00000 0.00070 -0.00214 -0.00144 0.93565 D28 0.93610 -0.00000 -0.00082 -0.00275 -0.00357 0.93254 D29 3.06961 0.00000 0.00079 -0.00237 -0.00159 3.06802 D30 -1.18279 0.00000 0.00075 -0.00226 -0.00151 -1.18430 D31 -1.07975 -0.00000 -0.00095 -0.00269 -0.00363 -1.08338 D32 1.05376 0.00000 0.00066 -0.00231 -0.00165 1.05211 D33 3.08454 -0.00000 0.00062 -0.00220 -0.00158 3.08297 D34 3.07672 -0.00000 -0.01027 -0.00401 -0.01428 3.06244 D35 -0.06132 -0.00000 -0.00969 -0.00386 -0.01355 -0.07487 D36 0.91110 -0.00000 -0.01155 -0.00444 -0.01599 0.89512 D37 -2.22694 -0.00000 -0.01097 -0.00429 -0.01526 -2.24219 D38 -1.06165 -0.00001 -0.01155 -0.00436 -0.01591 -1.07756 D39 2.08349 -0.00001 -0.01097 -0.00421 -0.01518 2.06832 D40 3.03213 0.00000 -0.01771 -0.00740 -0.02511 3.00702 D41 -1.15155 0.00000 -0.01995 -0.00828 -0.02823 -1.17979 D42 0.90494 -0.00001 -0.01988 -0.00832 -0.02819 0.87675 D43 -0.11298 -0.00000 -0.01828 -0.00755 -0.02583 -0.13882 D44 1.98652 -0.00000 -0.02053 -0.00843 -0.02896 1.95756 D45 -2.24017 -0.00001 -0.02045 -0.00847 -0.02892 -2.26909 D46 3.13337 0.00000 0.00001 -0.00018 -0.00017 3.13320 D47 -0.00473 -0.00000 0.00001 -0.00009 -0.00008 -0.00481 D48 -0.00050 -0.00000 -0.00002 0.00004 0.00002 -0.00048 D49 -3.13860 -0.00000 -0.00002 0.00013 0.00011 -3.13849 D50 -3.13019 0.00000 -0.00001 0.00017 0.00016 -3.13003 D51 0.01213 0.00000 0.00001 0.00013 0.00014 0.01227 D52 0.00409 0.00000 0.00002 -0.00004 -0.00002 0.00407 D53 -3.13677 0.00000 0.00004 -0.00008 -0.00004 -3.13681 D54 -0.00229 -0.00000 -0.00001 0.00001 -0.00000 -0.00230 D55 -3.14065 -0.00000 -0.00001 0.00001 -0.00000 -3.14065 D56 3.13588 -0.00000 -0.00001 -0.00008 -0.00009 3.13579 D57 -0.00248 -0.00000 -0.00001 -0.00008 -0.00009 -0.00257 D58 0.00152 0.00000 0.00004 -0.00005 -0.00001 0.00151 D59 -3.14060 0.00000 0.00000 -0.00001 -0.00001 -3.14061 D60 3.13986 0.00000 0.00004 -0.00005 -0.00001 3.13985 D61 -0.00227 0.00000 0.00000 -0.00001 -0.00000 -0.00227 D62 0.00204 -0.00000 -0.00004 0.00005 0.00001 0.00205 D63 3.13841 0.00000 0.00005 0.00001 0.00006 3.13846 D64 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D65 -0.00265 0.00000 0.00009 -0.00004 0.00005 -0.00260 D66 -0.00491 0.00000 0.00001 -0.00000 0.00000 -0.00490 D67 3.13595 -0.00000 -0.00001 0.00004 0.00002 3.13598 D68 -3.14129 -0.00000 -0.00008 0.00004 -0.00004 -3.14134 D69 -0.00043 -0.00000 -0.00010 0.00008 -0.00002 -0.00045 D70 3.12447 0.00000 0.00017 -0.00024 -0.00007 3.12440 D71 -0.01957 0.00000 0.00025 -0.00034 -0.00009 -0.01965 D72 -0.00367 0.00000 0.00002 -0.00004 -0.00003 -0.00369 D73 3.13548 0.00000 0.00010 -0.00015 -0.00005 3.13543 D74 -3.12227 -0.00000 -0.00017 0.00023 0.00006 -3.12222 D75 0.03602 -0.00000 -0.00017 0.00029 0.00013 0.03614 D76 0.00614 0.00000 -0.00002 0.00003 0.00002 0.00616 D77 -3.11875 0.00000 -0.00001 0.00010 0.00009 -3.11867 D78 -0.00121 -0.00000 0.00001 0.00000 0.00001 -0.00120 D79 3.13961 -0.00000 0.00001 -0.00002 -0.00001 3.13960 D80 -3.14034 -0.00000 -0.00007 0.00011 0.00003 -3.14031 D81 0.00048 -0.00000 -0.00007 0.00008 0.00001 0.00049 D82 0.00368 -0.00000 -0.00003 0.00005 0.00001 0.00370 D83 3.14043 -0.00000 -0.00006 0.00004 -0.00002 3.14041 D84 -3.13713 -0.00000 -0.00003 0.00007 0.00004 -3.13710 D85 -0.00038 -0.00000 -0.00006 0.00007 0.00000 -0.00038 D86 -0.00123 0.00000 0.00003 -0.00006 -0.00002 -0.00125 D87 3.13288 0.00000 0.00003 -0.00008 -0.00005 3.13283 D88 -3.13798 0.00000 0.00006 -0.00005 0.00001 -3.13797 D89 -0.00387 0.00000 0.00006 -0.00008 -0.00002 -0.00389 D90 -0.00374 -0.00000 -0.00001 0.00002 0.00001 -0.00373 D91 3.12127 -0.00000 -0.00001 -0.00005 -0.00006 3.12121 D92 -3.13788 -0.00000 -0.00001 0.00004 0.00004 -3.13784 D93 -0.01287 -0.00000 -0.00001 -0.00002 -0.00003 -0.01291 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.082147 0.001800 NO RMS Displacement 0.010797 0.001200 NO Predicted change in Energy=-5.658284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015358 0.021101 0.001860 2 6 0 0.004119 0.050159 1.546561 3 6 0 1.396754 0.046618 2.165590 4 6 0 1.391105 0.198757 3.675795 5 6 0 2.737063 0.096299 4.364644 6 1 0 2.636751 0.353663 5.417412 7 1 0 3.116135 -0.926523 4.277594 8 1 0 3.471414 0.749661 3.886621 9 8 0 0.372169 0.387231 4.304830 10 1 0 1.941887 -0.870750 1.918414 11 1 0 2.003546 0.858394 1.749819 12 1 0 -0.529953 0.943985 1.878646 13 1 0 -0.559878 -0.801336 1.931312 14 6 0 -1.395399 0.112853 -0.603485 15 6 0 -2.563506 0.044533 0.155418 16 6 0 -3.814937 0.144055 -0.451514 17 6 0 -3.916842 0.315961 -1.824858 18 6 0 -2.756747 0.386512 -2.593056 19 6 0 -1.512325 0.283101 -1.988344 20 1 0 -0.614356 0.333485 -2.591702 21 1 0 -2.823269 0.517680 -3.666800 22 1 0 -4.889651 0.394114 -2.295536 23 1 0 -4.709243 0.089166 0.158076 24 1 0 -2.516613 -0.083581 1.228399 25 6 0 0.717334 -1.244409 -0.504581 26 6 0 1.922540 -1.183870 -1.202314 27 6 0 2.550263 -2.350692 -1.633963 28 6 0 1.984390 -3.592232 -1.373780 29 6 0 0.779197 -3.660923 -0.680045 30 6 0 0.152342 -2.497596 -0.252485 31 1 0 -0.794979 -2.568137 0.269585 32 1 0 0.322221 -4.622435 -0.477207 33 1 0 2.472989 -4.498670 -1.710942 34 1 0 3.486106 -2.283743 -2.176797 35 1 0 2.367285 -0.220698 -1.408906 36 8 0 0.786981 1.143941 -0.473174 37 1 0 0.241598 1.933259 -0.377270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545016 0.000000 3 C 2.567223 1.524022 0.000000 4 C 3.927091 2.545476 1.517860 0.000000 5 C 5.142686 3.925902 2.575798 1.515458 0.000000 6 H 6.025820 4.691093 3.493740 2.146825 1.088403 7 H 5.366070 4.254068 2.892030 2.145727 1.094276 8 H 5.250380 4.241146 2.785755 2.162319 1.093005 9 O 4.333234 2.803056 2.396276 1.212204 2.383473 10 H 2.860086 2.177452 1.095367 2.129693 2.748005 11 H 2.776564 2.166164 1.095464 2.125932 2.820664 12 H 2.161343 1.092903 2.144715 2.734150 4.191915 13 H 2.174876 1.091407 2.145302 2.801739 4.194838 14 C 1.537888 2.566181 3.932974 5.107272 6.462184 15 C 2.583538 2.920275 4.441222 5.296772 6.768774 16 C 3.858993 4.311184 5.832705 6.643836 8.131812 17 C 4.345807 5.177939 6.650603 7.644948 9.090250 18 C 3.814666 4.987178 6.325488 7.519203 8.869935 19 C 2.522572 3.853494 5.076793 6.365492 7.645433 20 H 2.687134 4.193806 5.172879 6.581911 7.725220 21 H 4.665132 5.949103 7.214378 8.472093 9.777471 22 H 5.429206 6.231292 7.716300 8.668498 10.129830 23 H 4.727673 4.913776 6.427684 7.042770 8.552353 24 H 2.815357 2.544249 4.026130 4.619494 6.121234 25 C 1.533222 2.528195 3.042725 4.473504 5.439316 26 C 2.557212 3.572042 3.623993 5.098042 5.770035 27 C 3.837585 4.728919 4.638348 6.003071 6.481199 28 C 4.338854 5.071182 5.110155 6.342066 6.863038 29 C 3.821747 4.396664 4.714326 5.851915 6.587780 30 C 2.535210 3.122434 3.724066 4.923032 5.892958 31 H 2.726257 3.020712 3.903264 4.902748 6.028603 32 H 4.678258 5.101957 5.471659 6.452429 7.179236 33 H 5.422359 6.115431 6.070043 7.228640 7.622088 34 H 4.701589 5.606668 5.352783 6.693629 7.001151 35 H 2.753232 3.793772 3.713544 5.194521 5.794057 36 O 1.442854 2.426637 2.922160 4.297940 5.320231 37 H 1.962465 2.702515 3.370450 4.556007 5.664584 6 7 8 9 10 6 H 0.000000 7 H 1.779852 0.000000 8 H 1.787960 1.757463 0.000000 9 O 2.523350 3.042375 3.148265 0.000000 10 H 3.771606 2.635848 2.973049 3.121139 0.000000 11 H 3.755921 3.288378 2.594683 3.067811 1.738437 12 H 4.785327 4.748443 4.481145 2.647672 3.066731 13 H 4.868814 4.362772 4.741322 2.813359 2.502761 14 C 7.250340 6.727494 6.652252 5.224092 4.297084 15 C 7.404514 7.084745 7.130171 5.094433 4.923867 16 C 8.724248 8.458745 8.501593 6.341435 6.307726 17 C 9.767368 9.393959 9.348552 7.481562 7.053019 18 C 9.657044 9.133489 8.994891 7.574361 6.634096 19 C 8.489112 7.883388 7.718195 6.570098 5.340946 20 H 8.643843 7.917791 7.670423 6.966942 5.322190 21 H 10.600077 10.023753 9.835192 8.589221 7.471885 22 H 10.776731 10.442352 10.404464 8.441068 8.125710 23 H 9.038484 8.901606 9.014513 6.565452 6.946781 24 H 6.655537 6.460340 6.604309 4.246310 4.579736 25 C 6.427130 5.359524 5.553731 5.090365 2.740448 26 C 6.833366 5.614293 5.659930 5.933013 3.136457 27 C 7.552675 6.106960 6.398246 6.892719 3.896117 28 C 7.881368 6.350187 6.981052 7.119129 4.271629 29 C 7.533020 6.125064 6.896066 6.434454 3.986089 30 C 6.815402 5.636839 6.220379 5.398117 3.249908 31 H 6.842062 5.835739 6.503295 5.136111 3.618038 32 H 8.053890 6.638814 7.603935 6.925830 4.736819 33 H 8.624697 7.002601 7.737864 8.029632 5.159079 34 H 8.083893 6.605912 6.779881 7.670866 4.599121 35 H 6.855737 5.778862 5.495753 6.082503 3.416810 36 O 6.224564 5.681688 5.135120 4.855307 3.333539 37 H 6.466083 6.173255 5.478447 4.932475 4.002951 11 12 13 14 15 11 H 0.000000 12 H 2.538215 0.000000 13 H 3.059212 1.746372 0.000000 14 C 4.200798 2.756947 2.821176 0.000000 15 C 4.905349 2.813160 2.807814 1.394659 0.000000 16 C 6.261860 4.106173 4.143312 2.424506 1.394400 17 C 6.937113 5.057804 5.160076 2.809035 2.413853 18 C 6.460930 5.026480 5.167893 2.426220 2.776400 19 C 5.163929 4.044185 4.176944 1.400174 2.399502 20 H 5.096837 4.512632 4.663523 2.147490 3.380732 21 H 7.263194 6.016062 6.180744 3.403908 3.860141 22 H 8.006036 6.060786 6.167842 3.892549 3.397106 23 H 6.941678 4.599733 4.599412 3.400308 2.146203 24 H 4.646615 2.329277 2.199562 2.156736 1.081620 25 C 3.340425 3.467645 2.785886 2.513083 3.586207 26 C 3.590612 4.476025 4.016011 3.612313 4.845309 27 C 4.695435 5.716734 4.978420 4.764366 5.923649 28 C 5.437399 6.121884 5.018569 5.073853 6.020620 29 C 5.275177 5.428255 4.097505 4.356158 5.059848 30 C 4.324216 4.105085 2.855438 3.055020 3.742277 31 H 4.665185 3.872250 2.436842 2.882788 3.157019 32 H 6.150283 6.104201 4.602158 5.038762 5.523425 33 H 6.394949 7.178112 6.011204 6.120215 7.034933 34 H 5.243026 6.556948 5.953492 5.661102 6.888969 35 H 3.357721 4.534145 4.479116 3.862351 5.179783 36 O 2.550150 2.702842 3.373379 2.417211 3.581842 37 H 2.963833 2.581300 3.667413 2.458620 3.423397 16 17 18 19 20 16 C 0.000000 17 C 1.387808 0.000000 18 C 2.400990 1.393172 0.000000 19 C 2.771859 2.410293 1.387428 0.000000 20 H 3.854868 3.390394 2.143047 1.083018 0.000000 21 H 3.385419 2.151591 1.083769 2.142619 2.463546 22 H 2.148943 1.083514 2.153568 3.393085 4.285970 23 H 1.083696 2.147409 3.386648 3.855518 4.938529 24 H 2.135316 3.382700 3.857742 3.389762 4.287855 25 C 4.740478 5.064926 4.369309 3.083215 2.935851 26 C 5.936811 6.060977 5.127961 3.816823 3.266284 27 C 6.938135 6.997923 6.047850 4.854592 4.258742 28 C 6.960073 7.092390 6.308361 5.255750 4.862928 29 C 5.969602 6.259312 5.704755 4.745318 4.642383 30 C 4.770454 5.191023 4.717959 3.676492 3.751637 31 H 4.122635 4.738222 4.557762 3.707072 4.079093 32 H 6.311590 6.646321 6.248712 5.450998 5.468950 33 H 7.917011 8.001475 7.210635 6.230972 5.801479 34 H 7.885178 7.854041 6.802701 5.622144 4.882194 35 H 6.266539 6.320702 5.294017 3.954862 3.255197 36 O 4.709341 4.963724 4.198285 2.885063 2.666223 37 H 4.434212 4.690819 4.036360 2.897382 2.862803 21 22 23 24 25 21 H 0.000000 22 H 2.483056 0.000000 23 H 4.286047 2.479063 0.000000 24 H 4.941510 4.275233 2.446029 0.000000 25 C 5.063640 6.109874 5.627191 3.848267 0.000000 26 C 5.611743 7.077507 6.888529 5.179294 1.393922 27 C 6.421435 7.957635 7.865414 6.245490 2.420536 28 C 6.727771 7.999564 7.791277 6.272240 2.805924 29 C 6.273690 7.154646 6.699894 5.225122 2.423666 30 C 5.440927 6.160984 5.522219 3.891504 1.397585 31 H 5.397347 5.667549 4.732352 3.171178 2.153760 32 H 6.818240 7.458934 6.922312 5.618654 3.401165 33 H 7.552450 8.859433 8.725017 7.282092 3.889453 34 H 7.062315 8.794220 8.845681 7.243528 3.397443 35 H 5.708339 7.336704 7.254564 5.552174 2.141991 36 O 4.860591 6.008942 5.632007 3.913553 2.389572 37 H 4.713626 5.690204 5.310188 3.775387 3.215604 26 27 28 29 30 26 C 0.000000 27 C 1.393495 0.000000 28 C 2.415250 1.389003 0.000000 29 C 2.777731 2.400696 1.392292 0.000000 30 C 2.400344 2.771297 2.410795 1.388915 0.000000 31 H 3.386383 3.855051 3.387375 2.138693 1.083951 32 H 3.861415 3.385716 2.151271 1.083732 2.143432 33 H 3.398470 2.150746 1.083530 2.152557 3.393641 34 H 2.145711 1.083952 2.147587 3.385890 3.855216 35 H 1.080824 2.149652 3.393389 3.858551 3.380465 36 O 2.690696 4.082775 4.967516 4.809322 3.703007 37 H 3.636311 5.026076 5.878895 5.628104 4.433510 31 32 33 34 35 31 H 0.000000 32 H 2.454786 0.000000 33 H 4.281245 2.482583 0.000000 34 H 4.938962 4.285820 2.479784 0.000000 35 H 4.281088 4.942230 4.289924 2.469326 0.000000 36 O 4.102903 5.785077 6.017787 4.683655 2.288055 37 H 4.664277 6.556951 6.937399 5.616781 3.197241 36 37 36 O 0.000000 37 H 0.964190 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174727 -0.226663 0.550001 2 6 0 0.946108 -1.093598 -0.065811 3 6 0 2.348014 -0.652382 0.337463 4 6 0 3.443770 -1.574402 -0.165625 5 6 0 4.867857 -1.135401 0.109816 6 1 0 5.561512 -1.926567 -0.168607 7 1 0 5.093079 -0.236510 -0.472171 8 1 0 4.999419 -0.874000 1.162916 9 8 0 3.203547 -2.603637 -0.759264 10 1 0 2.566209 0.360460 -0.018023 11 1 0 2.433423 -0.595195 1.428094 12 1 0 0.798234 -2.131851 0.241763 13 1 0 0.868373 -1.085148 -1.154414 14 6 0 -1.581610 -0.740644 0.201290 15 6 0 -1.820903 -1.763211 -0.716409 16 6 0 -3.120582 -2.192338 -0.982933 17 6 0 -4.199244 -1.607710 -0.334314 18 6 0 -3.972274 -0.585937 0.585139 19 6 0 -2.678879 -0.157074 0.846220 20 1 0 -2.509456 0.641235 1.558208 21 1 0 -4.806561 -0.119489 1.095968 22 1 0 -5.208759 -1.942402 -0.541344 23 1 0 -3.282818 -2.989185 -1.699251 24 1 0 -1.000643 -2.242101 -1.233845 25 6 0 -0.028804 1.232895 0.103722 26 6 0 0.280729 2.247657 1.007860 27 6 0 0.427781 3.563262 0.572672 28 6 0 0.269321 3.882671 -0.769787 29 6 0 -0.042884 2.875198 -1.678635 30 6 0 -0.192230 1.564494 -1.244083 31 1 0 -0.454122 0.795611 -1.961845 32 1 0 -0.177394 3.111387 -2.727728 33 1 0 0.382865 4.906227 -1.106654 34 1 0 0.666776 4.339316 1.290706 35 1 0 0.404109 2.005656 2.053992 36 8 0 -0.029571 -0.239878 1.985475 37 1 0 -0.354716 -1.090230 2.303034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343935 0.2911294 0.2060212 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8241424413 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.70D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000136 -0.000013 0.000091 Ang= 0.02 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) = -809.336676619 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0042 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 0.000009838 0.000011568 -0.000006672 2 6 -0.000008714 -0.000000102 0.000005740 3 6 0.000012915 -0.000006108 -0.000003912 4 6 -0.000001746 0.000003307 0.000006778 5 6 0.000000808 0.000001358 0.000002750 6 1 -0.000001824 -0.000000559 -0.000003214 7 1 0.000003412 0.000000587 -0.000001784 8 1 0.000003337 -0.000002441 -0.000000870 9 8 -0.000001804 0.000000548 -0.000001797 10 1 -0.000002329 0.000002445 -0.000001805 11 1 -0.000005269 -0.000000003 -0.000001515 12 1 -0.000000480 -0.000000658 0.000000657 13 1 0.000002241 0.000000965 -0.000003091 14 6 0.000004235 0.000001253 -0.000011880 15 6 -0.000007441 0.000004055 0.000002912 16 6 0.000003574 -0.000004050 0.000006427 17 6 0.000000020 0.000001089 -0.000005248 18 6 -0.000005802 -0.000000846 0.000003030 19 6 0.000004969 -0.000003069 0.000012676 20 1 -0.000000335 0.000000685 -0.000002620 21 1 0.000000565 0.000000056 0.000000377 22 1 -0.000000213 -0.000000387 0.000000506 23 1 0.000000472 -0.000000968 0.000001219 24 1 0.000000070 -0.000001720 0.000000586 25 6 0.000000113 -0.000002714 -0.000000075 26 6 0.000001943 -0.000002839 -0.000003436 27 6 -0.000002230 0.000004823 -0.000000313 28 6 -0.000001411 -0.000000485 0.000000979 29 6 0.000002563 -0.000002154 -0.000000792 30 6 -0.000001036 0.000006209 -0.000002351 31 1 0.000000676 -0.000001935 0.000000715 32 1 0.000000530 -0.000000267 -0.000000070 33 1 -0.000000685 0.000000325 -0.000001000 34 1 -0.000000006 0.000001439 -0.000000403 35 1 0.000000034 0.000000885 0.000000896 36 8 -0.000010791 -0.000012613 0.000006540 37 1 -0.000000199 0.000002319 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012915 RMS 0.000004066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015670 RMS 0.000002112 Search for a local minimum. Step number 37 out of a maximum of 205 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 16 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -4.51D-07 DEPred=-5.66D-07 R= 7.96D-01 Trust test= 7.96D-01 RLast= 7.75D-02 DXMaxT set to 8.53D-02 ITU= 0 -1 1 -1 1 -1 -1 1 -1 1 0 1 1 0 0 -1 1 -1 1 -1 ITU= 1 1 1 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00016 0.00183 0.00204 0.00229 0.00284 Eigenvalues --- 0.00348 0.00675 0.01542 0.01726 0.01998 Eigenvalues --- 0.02085 0.02149 0.02170 0.02178 0.02187 Eigenvalues --- 0.02197 0.02203 0.02207 0.02210 0.02212 Eigenvalues --- 0.02220 0.02227 0.02267 0.02297 0.02506 Eigenvalues --- 0.02796 0.03739 0.03865 0.04795 0.05270 Eigenvalues --- 0.05413 0.06282 0.07177 0.08074 0.08487 Eigenvalues --- 0.09530 0.10143 0.12144 0.13134 0.15495 Eigenvalues --- 0.15798 0.15909 0.15983 0.15986 0.15998 Eigenvalues --- 0.16001 0.16001 0.16006 0.16033 0.16053 Eigenvalues --- 0.16162 0.16389 0.16650 0.17195 0.18577 Eigenvalues --- 0.21418 0.21917 0.21995 0.22008 0.22033 Eigenvalues --- 0.22399 0.23540 0.23896 0.24742 0.24820 Eigenvalues --- 0.25980 0.26427 0.28169 0.29882 0.30137 Eigenvalues --- 0.31265 0.31929 0.32866 0.34140 0.34189 Eigenvalues --- 0.34332 0.34494 0.34724 0.34829 0.35033 Eigenvalues --- 0.35476 0.35512 0.35518 0.35545 0.35553 Eigenvalues --- 0.35565 0.35574 0.35582 0.36036 0.36118 Eigenvalues --- 0.38122 0.42343 0.42428 0.43112 0.43397 Eigenvalues --- 0.43943 0.46331 0.46780 0.46852 0.46973 Eigenvalues --- 0.47110 0.47465 0.47602 0.54903 0.99414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.74381003D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02237 0.06257 0.04462 -0.12956 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00128887 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91966 -0.00000 0.00000 0.00000 0.00001 2.91966 R2 2.90619 -0.00000 -0.00000 -0.00001 -0.00001 2.90618 R3 2.89737 0.00000 -0.00000 0.00001 0.00000 2.89737 R4 2.72660 -0.00002 0.00001 -0.00005 -0.00004 2.72656 R5 2.87998 0.00000 -0.00000 0.00001 0.00001 2.87999 R6 2.06529 0.00000 -0.00001 0.00000 -0.00001 2.06528 R7 2.06246 -0.00000 0.00001 -0.00001 0.00000 2.06246 R8 2.86834 0.00000 0.00000 0.00000 0.00000 2.86834 R9 2.06994 -0.00000 -0.00001 -0.00001 -0.00002 2.06992 R10 2.07013 -0.00000 0.00002 -0.00000 0.00001 2.07014 R11 2.86380 0.00000 -0.00001 0.00001 0.00000 2.86380 R12 2.29073 0.00000 -0.00000 0.00000 -0.00000 2.29073 R13 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R14 2.06788 0.00000 0.00003 0.00000 0.00003 2.06791 R15 2.06548 0.00000 -0.00003 0.00000 -0.00003 2.06545 R16 2.63552 0.00001 -0.00001 0.00002 0.00001 2.63553 R17 2.64595 -0.00001 0.00001 -0.00003 -0.00002 2.64593 R18 2.63503 -0.00000 0.00001 -0.00001 -0.00001 2.63503 R19 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R20 2.62258 0.00000 -0.00001 0.00002 0.00001 2.62259 R21 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R22 2.63271 -0.00000 0.00001 -0.00001 -0.00000 2.63271 R23 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R24 2.62186 0.00000 -0.00001 0.00001 0.00000 2.62186 R25 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R26 2.04661 0.00000 -0.00000 0.00001 0.00000 2.04661 R27 2.63413 0.00000 -0.00000 0.00000 -0.00000 2.63413 R28 2.64105 -0.00000 0.00000 -0.00001 -0.00000 2.64105 R29 2.63332 -0.00000 0.00000 -0.00001 -0.00001 2.63332 R30 2.04246 0.00000 -0.00000 0.00000 0.00000 2.04246 R31 2.62484 0.00000 -0.00000 0.00001 0.00000 2.62484 R32 2.04837 -0.00000 -0.00000 0.00000 0.00000 2.04837 R33 2.63105 -0.00000 0.00000 -0.00001 -0.00000 2.63105 R34 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R35 2.62467 0.00000 -0.00000 0.00001 0.00000 2.62467 R36 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R37 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R38 1.82206 0.00000 0.00000 0.00000 0.00000 1.82206 A1 1.96681 0.00000 0.00000 -0.00000 0.00000 1.96681 A2 1.92741 0.00000 0.00000 0.00001 0.00001 1.92742 A3 1.89486 -0.00000 -0.00000 0.00000 -0.00000 1.89486 A4 1.91689 -0.00000 0.00001 -0.00003 -0.00002 1.91687 A5 1.89079 0.00000 -0.00000 0.00001 0.00000 1.89079 A6 1.86369 0.00000 -0.00001 0.00001 0.00000 1.86370 A7 1.98167 -0.00001 0.00001 -0.00004 -0.00003 1.98164 A8 1.89941 0.00000 0.00002 0.00000 0.00003 1.89944 A9 1.91935 0.00000 -0.00003 0.00000 -0.00003 1.91933 A10 1.90183 0.00000 -0.00002 0.00001 -0.00001 1.90182 A11 1.90414 0.00000 0.00002 0.00001 0.00003 1.90417 A12 1.85295 -0.00000 0.00000 0.00002 0.00002 1.85297 A13 1.98286 -0.00000 0.00001 -0.00001 0.00000 1.98286 A14 1.94449 -0.00000 0.00007 0.00001 0.00007 1.94456 A15 1.92866 -0.00000 -0.00007 -0.00004 -0.00010 1.92856 A16 1.88632 0.00000 0.00012 0.00004 0.00016 1.88648 A17 1.88117 0.00000 -0.00014 -0.00002 -0.00015 1.88101 A18 1.83310 0.00000 0.00000 0.00002 0.00002 1.83311 A19 2.02882 0.00000 -0.00001 0.00001 -0.00000 2.02882 A20 2.13532 -0.00000 0.00001 -0.00001 0.00000 2.13532 A21 2.11904 0.00000 -0.00000 -0.00000 -0.00000 2.11904 A22 1.91965 -0.00000 0.00001 -0.00001 -0.00001 1.91965 A23 1.91209 0.00000 -0.00028 0.00001 -0.00026 1.91182 A24 1.93639 0.00000 0.00026 0.00001 0.00027 1.93666 A25 1.90699 0.00000 -0.00016 0.00000 -0.00016 1.90683 A26 1.92155 0.00000 0.00016 -0.00001 0.00016 1.92170 A27 1.86628 -0.00000 -0.00000 -0.00000 -0.00000 1.86627 A28 2.15461 -0.00000 0.00000 -0.00000 0.00000 2.15461 A29 2.06369 -0.00000 -0.00000 -0.00001 -0.00001 2.06368 A30 2.06486 0.00000 -0.00000 0.00001 0.00001 2.06487 A31 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A32 2.10516 0.00000 0.00000 -0.00000 0.00000 2.10516 A33 2.07048 0.00000 -0.00000 0.00001 0.00000 2.07048 A34 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A35 2.08538 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A36 2.09708 0.00000 0.00000 0.00000 0.00000 2.09709 A37 2.08379 -0.00000 0.00000 -0.00001 -0.00000 2.08378 A38 2.09987 0.00000 0.00000 0.00000 0.00001 2.09988 A39 2.09953 0.00000 -0.00000 0.00000 -0.00000 2.09953 A40 2.09760 0.00000 -0.00000 0.00001 0.00001 2.09760 A41 2.09592 0.00000 -0.00001 0.00001 0.00000 2.09592 A42 2.08966 -0.00000 0.00001 -0.00002 -0.00001 2.08965 A43 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11185 A44 2.07994 0.00000 -0.00001 0.00002 0.00001 2.07995 A45 2.09138 -0.00000 0.00001 -0.00002 -0.00001 2.09138 A46 2.12392 0.00000 0.00000 0.00000 0.00000 2.12393 A47 2.08914 -0.00000 -0.00000 -0.00000 -0.00000 2.08914 A48 2.07004 0.00000 -0.00000 0.00000 0.00000 2.07004 A49 2.10385 -0.00000 0.00000 -0.00000 -0.00000 2.10385 A50 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A51 2.09626 0.00000 -0.00000 0.00001 0.00000 2.09627 A52 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A53 2.08555 -0.00000 -0.00000 -0.00000 -0.00000 2.08555 A54 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A55 2.08298 0.00000 -0.00000 0.00000 -0.00000 2.08298 A56 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A57 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A58 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A59 2.09675 0.00000 -0.00000 0.00000 0.00000 2.09675 A60 2.08885 0.00000 0.00000 0.00000 0.00000 2.08886 A61 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A62 2.09271 0.00000 -0.00001 0.00001 0.00001 2.09272 A63 2.08082 -0.00000 0.00000 -0.00002 -0.00001 2.08081 A64 1.87740 0.00000 -0.00001 0.00003 0.00002 1.87742 D1 -3.07972 0.00000 -0.00001 0.00004 0.00004 -3.07968 D2 -0.95841 -0.00000 -0.00001 0.00003 0.00002 -0.95839 D3 1.06453 0.00000 -0.00001 0.00006 0.00005 1.06458 D4 1.05255 0.00000 -0.00002 0.00008 0.00006 1.05261 D5 -3.10932 0.00000 -0.00003 0.00007 0.00004 -3.10928 D6 -1.08638 0.00000 -0.00003 0.00009 0.00006 -1.08632 D7 -0.98520 -0.00000 -0.00001 0.00006 0.00004 -0.98515 D8 1.13611 -0.00000 -0.00002 0.00004 0.00003 1.13614 D9 -3.12413 0.00000 -0.00002 0.00007 0.00005 -3.12408 D10 -0.14389 -0.00000 0.00008 -0.00003 0.00006 -0.14383 D11 2.98980 0.00000 0.00008 0.00000 0.00008 2.98988 D12 2.01288 0.00000 0.00010 -0.00004 0.00006 2.01293 D13 -1.13662 0.00000 0.00009 -0.00001 0.00008 -1.13654 D14 -2.24075 0.00000 0.00009 -0.00004 0.00005 -2.24070 D15 0.89293 0.00000 0.00008 -0.00001 0.00008 0.89301 D16 -1.98722 -0.00000 0.00008 -0.00007 0.00001 -1.98721 D17 1.14073 0.00000 0.00007 -0.00004 0.00003 1.14076 D18 2.11631 -0.00000 0.00007 -0.00005 0.00001 2.11632 D19 -1.03892 0.00000 0.00006 -0.00003 0.00003 -1.03889 D20 0.06976 -0.00000 0.00007 -0.00005 0.00002 0.06978 D21 -3.08547 0.00000 0.00006 -0.00003 0.00003 -3.08544 D22 -1.33052 0.00000 0.00019 -0.00002 0.00018 -1.33035 D23 0.81071 0.00000 0.00019 -0.00001 0.00018 0.81089 D24 2.87442 -0.00000 0.00020 -0.00003 0.00016 2.87458 D25 3.05249 -0.00000 -0.00046 -0.00008 -0.00055 3.05194 D26 -1.09521 0.00000 -0.00025 -0.00003 -0.00028 -1.09548 D27 0.93565 -0.00000 -0.00025 -0.00003 -0.00028 0.93538 D28 0.93254 -0.00000 -0.00048 -0.00007 -0.00056 0.93198 D29 3.06802 0.00000 -0.00027 -0.00002 -0.00028 3.06774 D30 -1.18430 0.00000 -0.00027 -0.00001 -0.00028 -1.18459 D31 -1.08338 -0.00000 -0.00048 -0.00010 -0.00058 -1.08396 D32 1.05211 -0.00000 -0.00027 -0.00004 -0.00031 1.05179 D33 3.08297 -0.00000 -0.00027 -0.00004 -0.00031 3.08265 D34 3.06244 0.00000 -0.00166 -0.00007 -0.00173 3.06071 D35 -0.07487 0.00000 -0.00157 -0.00009 -0.00166 -0.07653 D36 0.89512 0.00000 -0.00184 -0.00010 -0.00194 0.89317 D37 -2.24219 0.00000 -0.00175 -0.00013 -0.00187 -2.24406 D38 -1.07756 -0.00000 -0.00183 -0.00013 -0.00197 -1.07953 D39 2.06832 -0.00000 -0.00174 -0.00016 -0.00190 2.06642 D40 3.00702 0.00000 -0.00297 0.00005 -0.00292 3.00410 D41 -1.17979 0.00000 -0.00334 0.00005 -0.00329 -1.18308 D42 0.87675 -0.00000 -0.00336 0.00006 -0.00330 0.87345 D43 -0.13882 0.00000 -0.00306 0.00008 -0.00299 -0.14181 D44 1.95756 0.00000 -0.00343 0.00008 -0.00336 1.95421 D45 -2.26909 -0.00000 -0.00345 0.00009 -0.00336 -2.27245 D46 3.13320 0.00000 -0.00000 0.00005 0.00005 3.13325 D47 -0.00481 -0.00000 0.00001 0.00000 0.00002 -0.00479 D48 -0.00048 0.00000 0.00000 0.00002 0.00002 -0.00046 D49 -3.13849 -0.00000 0.00002 -0.00003 -0.00001 -3.13850 D50 -3.13003 -0.00000 0.00000 -0.00003 -0.00003 -3.13006 D51 0.01227 -0.00000 -0.00001 -0.00003 -0.00004 0.01224 D52 0.00407 -0.00000 -0.00000 -0.00000 -0.00001 0.00407 D53 -3.13681 -0.00000 -0.00001 -0.00000 -0.00001 -3.13682 D54 -0.00230 -0.00000 -0.00000 -0.00002 -0.00003 -0.00232 D55 -3.14065 -0.00000 0.00000 -0.00001 -0.00001 -3.14066 D56 3.13579 0.00000 -0.00002 0.00002 0.00000 3.13579 D57 -0.00257 0.00000 -0.00001 0.00003 0.00002 -0.00256 D58 0.00151 0.00000 -0.00000 0.00002 0.00001 0.00152 D59 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D60 3.13985 0.00000 -0.00001 0.00000 -0.00000 3.13985 D61 -0.00227 0.00000 -0.00000 0.00000 -0.00000 -0.00227 D62 0.00205 -0.00000 0.00000 -0.00000 0.00000 0.00205 D63 3.13846 -0.00000 0.00000 -0.00000 0.00000 3.13846 D64 -3.13902 0.00000 -0.00000 0.00000 0.00000 -3.13901 D65 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D66 -0.00490 -0.00000 -0.00000 -0.00001 -0.00001 -0.00491 D67 3.13598 -0.00000 0.00001 -0.00001 0.00000 3.13598 D68 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D69 -0.00045 -0.00000 0.00001 -0.00000 0.00000 -0.00045 D70 3.12440 0.00000 -0.00002 0.00003 0.00002 3.12442 D71 -0.01965 0.00000 -0.00002 0.00005 0.00003 -0.01962 D72 -0.00369 0.00000 -0.00001 0.00001 0.00000 -0.00369 D73 3.13543 0.00000 -0.00001 0.00003 0.00002 3.13545 D74 -3.12222 -0.00000 0.00002 -0.00002 -0.00001 -3.12222 D75 0.03614 -0.00000 0.00002 -0.00005 -0.00002 0.03612 D76 0.00616 0.00000 0.00001 0.00000 0.00001 0.00617 D77 -3.11867 -0.00000 0.00001 -0.00002 -0.00001 -3.11867 D78 -0.00120 -0.00000 0.00000 -0.00001 -0.00001 -0.00121 D79 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D80 -3.14031 -0.00000 0.00001 -0.00003 -0.00002 -3.14033 D81 0.00049 -0.00000 0.00001 -0.00001 -0.00001 0.00048 D82 0.00370 0.00000 0.00000 -0.00000 0.00000 0.00370 D83 3.14041 0.00000 0.00000 -0.00001 -0.00000 3.14041 D84 -3.13710 -0.00000 0.00001 -0.00002 -0.00001 -3.13711 D85 -0.00038 -0.00000 0.00000 -0.00002 -0.00002 -0.00040 D86 -0.00125 0.00000 -0.00000 0.00002 0.00001 -0.00124 D87 3.13283 0.00000 -0.00001 0.00001 0.00000 3.13283 D88 -3.13797 0.00000 -0.00000 0.00002 0.00002 -3.13795 D89 -0.00389 0.00000 -0.00001 0.00002 0.00001 -0.00388 D90 -0.00373 -0.00000 -0.00000 -0.00002 -0.00002 -0.00375 D91 3.12121 0.00000 -0.00001 0.00001 -0.00000 3.12120 D92 -3.13784 -0.00000 0.00000 -0.00001 -0.00001 -3.13785 D93 -0.01291 0.00000 -0.00000 0.00001 0.00001 -0.01290 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.009742 0.001800 NO RMS Displacement 0.001289 0.001200 NO Predicted change in Energy=-8.689790D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015315 0.021228 0.001870 2 6 0 0.004102 0.050274 1.546575 3 6 0 1.396773 0.046938 2.165534 4 6 0 1.391218 0.199824 3.675667 5 6 0 2.736910 0.095294 4.364725 6 1 0 2.637486 0.356213 5.416700 7 1 0 3.112379 -0.929148 4.280974 8 1 0 3.473546 0.744505 3.884598 9 8 0 0.372541 0.390359 4.304499 10 1 0 1.941985 -0.870435 1.918601 11 1 0 2.003429 0.858672 1.749465 12 1 0 -0.530075 0.944014 1.878704 13 1 0 -0.559758 -0.801322 1.931305 14 6 0 -1.395459 0.112826 -0.603448 15 6 0 -2.563550 0.044434 0.155481 16 6 0 -3.814997 0.143764 -0.451440 17 6 0 -3.916938 0.315575 -1.824798 18 6 0 -2.756858 0.386209 -2.593008 19 6 0 -1.512415 0.282971 -1.988305 20 1 0 -0.614463 0.333422 -2.591687 21 1 0 -2.823398 0.517305 -3.666760 22 1 0 -4.889758 0.393591 -2.295475 23 1 0 -4.709287 0.088813 0.158168 24 1 0 -2.516627 -0.083611 1.228470 25 6 0 0.717400 -1.244207 -0.504610 26 6 0 1.922589 -1.183548 -1.202362 27 6 0 2.550394 -2.350301 -1.634061 28 6 0 1.984630 -3.591899 -1.373903 29 6 0 0.779461 -3.660713 -0.680142 30 6 0 0.152515 -2.497446 -0.252545 31 1 0 -0.794789 -2.568090 0.269544 32 1 0 0.322571 -4.622269 -0.477320 33 1 0 2.473291 -4.498288 -1.711108 34 1 0 3.486223 -2.283255 -2.176906 35 1 0 2.367259 -0.220332 -1.408917 36 8 0 0.786796 1.144136 -0.473164 37 1 0 0.241404 1.933431 -0.377102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545019 0.000000 3 C 2.567203 1.524026 0.000000 4 C 3.927059 2.545484 1.517863 0.000000 5 C 5.142672 3.925842 2.575800 1.515458 0.000000 6 H 6.025644 4.691075 3.493580 2.146821 1.088401 7 H 5.367100 4.254127 2.893292 2.145547 1.094291 8 H 5.249578 4.240913 2.784738 2.162503 1.092991 9 O 4.333185 2.803133 2.396281 1.212204 2.383471 10 H 2.860242 2.177499 1.095357 2.129808 2.747373 11 H 2.776329 2.166098 1.095471 2.125826 2.821405 12 H 2.161364 1.092898 2.144705 2.733909 4.192113 13 H 2.174861 1.091409 2.145326 2.802035 4.194457 14 C 1.537882 2.566180 3.932958 5.107246 6.462161 15 C 2.583540 2.920276 4.441225 5.296795 6.768692 16 C 3.858988 4.311186 5.832708 6.643857 8.131745 17 C 4.345799 5.177943 6.650597 7.644935 9.090237 18 C 3.814648 4.987173 6.325463 7.519146 8.869959 19 C 2.522551 3.853485 5.076757 6.365421 7.645455 20 H 2.687121 4.193805 5.172842 6.581818 7.725287 21 H 4.665107 5.949095 7.214343 8.472014 9.777518 22 H 5.429197 6.231298 7.716297 8.668491 10.129822 23 H 4.727669 4.913776 6.427693 7.042818 8.552252 24 H 2.815363 2.544247 4.026144 4.619563 6.121091 25 C 1.533223 2.528208 3.042741 4.473698 5.439035 26 C 2.557216 3.572052 3.623989 5.098160 5.769836 27 C 3.837584 4.728933 4.638374 6.003335 6.480829 28 C 4.338853 5.071204 5.110218 6.342513 6.862447 29 C 3.821747 4.396689 4.714406 5.852441 6.587099 30 C 2.535206 3.122457 3.724134 4.923464 5.892417 31 H 2.726259 3.020740 3.903344 4.903228 6.028019 32 H 4.678258 5.101983 5.471753 6.453053 7.178428 33 H 5.422358 6.115457 6.070117 7.229142 7.621433 34 H 4.701586 5.606678 5.352793 6.693829 7.000850 35 H 2.753236 3.793767 3.713485 5.194437 5.794066 36 O 1.442831 2.426620 2.922095 4.297656 5.320543 37 H 1.962461 2.702429 3.370272 4.555480 5.664911 6 7 8 9 10 6 H 0.000000 7 H 1.779762 0.000000 8 H 1.788045 1.757462 0.000000 9 O 2.523516 3.041113 3.149281 0.000000 10 H 3.771616 2.637058 2.969655 3.121741 0.000000 11 H 3.755411 3.291597 2.594816 3.067135 1.738446 12 H 4.785015 4.748380 4.482454 2.646834 3.066741 13 H 4.869316 4.361408 4.740514 2.814487 2.502730 14 C 7.250246 6.727845 6.651976 5.224059 4.297216 15 C 7.404621 7.084047 7.130423 5.094570 4.923964 16 C 8.724377 8.457862 8.502057 6.341549 6.307816 17 C 9.767365 9.393673 9.348820 7.481545 7.053130 18 C 9.656877 9.133988 8.994759 7.574217 6.634222 19 C 8.488884 7.884277 7.717759 6.569930 5.341081 20 H 8.643492 7.919401 7.669619 6.966692 5.322349 21 H 10.599833 10.024578 9.834944 8.589011 7.472012 22 H 10.776755 10.441912 10.404868 8.441058 8.125817 23 H 9.038735 8.900126 9.015262 6.565666 6.946848 24 H 6.655795 6.458981 6.604768 4.246634 4.579804 25 C 6.427285 5.360690 5.551257 5.090999 2.740669 26 C 6.833295 5.616698 5.656855 5.933410 3.136690 27 C 7.552883 6.109267 6.394187 6.893530 3.896353 28 C 7.882012 6.351355 6.976612 7.120497 4.271858 29 C 7.533886 6.125082 6.892089 6.436103 3.986299 30 C 6.816069 5.636768 6.217350 5.399489 3.250114 31 H 6.842900 5.834695 6.500814 5.137698 3.618197 32 H 8.055035 6.638037 7.599818 6.927823 4.737003 33 H 8.625474 7.003731 7.733002 8.031162 5.159301 34 H 8.083936 6.608902 6.775642 7.671496 4.599338 35 H 6.855252 5.782083 5.493276 6.082349 3.416997 36 O 6.223855 5.684071 5.135018 4.854467 3.333691 37 H 6.465058 6.175316 5.479267 4.931091 4.002986 11 12 13 14 15 11 H 0.000000 12 H 2.538234 0.000000 13 H 3.059179 1.746381 0.000000 14 C 4.200586 2.756963 2.821176 0.000000 15 C 4.905208 2.813141 2.807852 1.394664 0.000000 16 C 6.261722 4.106177 4.143337 2.424506 1.394396 17 C 6.936934 5.057836 5.160080 2.809032 2.413853 18 C 6.460699 5.026522 5.167870 2.426210 2.776395 19 C 5.163673 4.044222 4.176912 1.400164 2.399501 20 H 5.096552 4.512687 4.663485 2.147489 3.380737 21 H 7.262939 6.016111 6.180710 3.403894 3.860137 22 H 8.005864 6.060823 6.167851 3.892545 3.397108 23 H 6.941575 4.599720 4.599451 3.400307 2.146197 24 H 4.646530 2.329208 2.199642 2.156741 1.081620 25 C 3.340184 3.467664 2.785850 2.513062 3.586217 26 C 3.590331 4.476052 4.015969 3.612301 4.845319 27 C 4.695203 5.716758 4.978374 4.764338 5.923651 28 C 5.437221 6.121904 5.018529 5.073814 6.020621 29 C 5.275029 5.428268 4.097472 4.356117 5.059852 30 C 4.324056 4.105094 2.855410 3.054975 3.742279 31 H 4.665071 3.872254 2.436833 2.882747 3.157026 32 H 6.150169 6.104209 4.602131 5.038716 5.523428 33 H 6.394792 7.178134 6.011166 6.120172 7.034930 34 H 5.242783 6.556973 5.953443 5.661077 6.888971 35 H 3.357380 4.534170 4.479069 3.862359 5.179799 36 O 2.549855 2.702866 3.373349 2.417191 3.581809 37 H 2.963465 2.581238 3.667353 2.458690 3.423408 16 17 18 19 20 16 C 0.000000 17 C 1.387812 0.000000 18 C 2.400989 1.393169 0.000000 19 C 2.771861 2.410296 1.387430 0.000000 20 H 3.854872 3.390395 2.143046 1.083020 0.000000 21 H 3.385422 2.151592 1.083770 2.142615 2.463532 22 H 2.148950 1.083513 2.153565 3.393086 4.285966 23 H 1.083695 2.147415 3.386649 3.855520 4.938533 24 H 2.135313 3.382701 3.857737 3.389759 4.287860 25 C 4.740455 5.064870 4.369226 3.083132 2.935756 26 C 5.936794 6.060930 5.127890 3.816757 3.266198 27 C 6.938094 6.997833 6.047726 4.854485 4.258608 28 C 6.960014 7.092261 6.308191 5.255610 4.862759 29 C 5.969538 6.259175 5.704575 4.745169 4.642213 30 C 4.770398 5.190907 4.717805 3.676353 3.751487 31 H 4.122575 4.738102 4.557609 3.706942 4.078962 32 H 6.311514 6.646160 6.248509 5.450838 5.468771 33 H 7.916942 8.001327 7.210444 6.230820 5.801298 34 H 7.885142 7.853960 6.802590 5.622052 4.882076 35 H 6.266547 6.320702 5.294009 3.954854 3.255188 36 O 4.709322 4.963723 4.198295 2.885070 2.666257 37 H 4.434279 4.690958 4.036547 2.897564 2.863027 21 22 23 24 25 21 H 0.000000 22 H 2.483056 0.000000 23 H 4.286053 2.479077 0.000000 24 H 4.941506 4.275238 2.446024 0.000000 25 C 5.063534 6.109812 5.627179 3.848309 0.000000 26 C 5.611644 7.077452 6.888520 5.179328 1.393921 27 C 6.421267 7.957529 7.865388 6.245532 2.420531 28 C 6.727547 7.999415 7.791239 6.272301 2.805923 29 C 6.273461 7.154489 6.699855 5.225195 2.423667 30 C 5.440739 6.160858 5.522186 3.891571 1.397583 31 H 5.397167 5.667420 4.732318 3.171263 2.153763 32 H 6.817982 7.458747 6.922263 5.618735 3.401167 33 H 7.552196 8.859258 8.724970 7.282155 3.889451 34 H 7.062161 8.794124 8.845657 7.243565 3.397437 35 H 5.708317 7.336700 7.254572 5.552193 2.141991 36 O 4.860605 6.008943 5.631981 3.913506 2.389558 37 H 4.713839 5.690350 5.310223 3.775322 3.215621 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.415250 1.389005 0.000000 29 C 2.777733 2.400696 1.392291 0.000000 30 C 2.400342 2.771292 2.410792 1.388917 0.000000 31 H 3.386385 3.855047 3.387370 2.138689 1.083952 32 H 3.861418 3.385717 2.151271 1.083732 2.143436 33 H 3.398470 2.150750 1.083530 2.152553 3.393638 34 H 2.145704 1.083952 2.147590 3.385890 3.855211 35 H 1.080824 2.149651 3.393390 3.858554 3.380463 36 O 2.690700 4.082775 4.967511 4.809310 3.702985 37 H 3.636343 5.026106 5.878922 5.628124 4.433518 31 32 33 34 35 31 H 0.000000 32 H 2.454781 0.000000 33 H 4.281237 2.482580 0.000000 34 H 4.938958 4.285823 2.479792 0.000000 35 H 4.281092 4.942234 4.289926 2.469320 0.000000 36 O 4.102883 5.785062 6.017783 4.683658 2.288071 37 H 4.664284 6.556968 6.937427 5.616813 3.197279 36 37 36 O 0.000000 37 H 0.964192 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174664 -0.226694 0.549909 2 6 0 0.946213 -1.093488 -0.066034 3 6 0 2.348086 -0.652208 0.337301 4 6 0 3.443869 -1.574487 -0.165260 5 6 0 4.867974 -1.134313 0.108207 6 1 0 5.561599 -1.926703 -0.166783 7 1 0 5.093049 -0.238187 -0.478114 8 1 0 4.999765 -0.867894 1.160007 9 8 0 3.203653 -2.604773 -0.757076 10 1 0 2.566373 0.360576 -0.018261 11 1 0 2.433297 -0.594914 1.427949 12 1 0 0.798440 -2.131789 0.241406 13 1 0 0.868442 -1.084880 -1.154634 14 6 0 -1.581519 -0.740738 0.201202 15 6 0 -1.820776 -1.763277 -0.716545 16 6 0 -3.120438 -2.192424 -0.983097 17 6 0 -4.199121 -1.607866 -0.334439 18 6 0 -3.972177 -0.586137 0.585065 19 6 0 -2.678795 -0.157240 0.846162 20 1 0 -2.509405 0.641038 1.558196 21 1 0 -4.806472 -0.119739 1.095928 22 1 0 -5.208628 -1.942577 -0.541478 23 1 0 -3.282646 -2.989240 -1.699456 24 1 0 -1.000500 -2.242109 -1.234010 25 6 0 -0.028891 1.232921 0.103759 26 6 0 0.280609 2.247626 1.007971 27 6 0 0.427500 3.563282 0.572898 28 6 0 0.268922 3.882805 -0.769523 29 6 0 -0.043241 2.875389 -1.678446 30 6 0 -0.192442 1.564631 -1.244001 31 1 0 -0.454305 0.795795 -1.961825 32 1 0 -0.177839 3.111663 -2.727509 33 1 0 0.382336 4.906403 -1.106302 34 1 0 0.666474 4.339289 1.290991 35 1 0 0.404100 2.005534 2.054070 36 8 0 -0.029451 -0.240035 1.985351 37 1 0 -0.354367 -1.090500 2.302849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343815 0.2911441 0.2060132 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8248423362 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.70D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000009 -0.000032 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) = -809.336676609 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0042 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 0.000004178 0.000006814 -0.000003549 2 6 -0.000004447 -0.000000496 0.000002524 3 6 0.000004727 -0.000003096 -0.000000431 4 6 0.000000362 0.000001846 -0.000000434 5 6 0.000000006 -0.000001980 -0.000000154 6 1 0.000000670 0.000000103 -0.000000252 7 1 0.000001228 0.000000507 -0.000000713 8 1 0.000000128 0.000000913 -0.000000210 9 8 0.000001138 0.000000123 0.000000259 10 1 -0.000001232 0.000000645 0.000000155 11 1 -0.000000802 0.000000921 -0.000000319 12 1 0.000000852 -0.000000813 0.000000668 13 1 0.000000747 -0.000000668 -0.000001143 14 6 0.000001643 -0.000000773 -0.000005334 15 6 -0.000004237 0.000001500 0.000001106 16 6 0.000001951 -0.000001428 0.000003622 17 6 0.000000356 0.000000290 -0.000002222 18 6 -0.000004109 -0.000000395 0.000001106 19 6 0.000001837 -0.000000862 0.000005398 20 1 -0.000001172 0.000000119 -0.000000990 21 1 -0.000000327 0.000000153 0.000000562 22 1 -0.000000557 -0.000000676 0.000000976 23 1 -0.000000154 -0.000000962 0.000000851 24 1 0.000000329 -0.000001005 0.000000394 25 6 -0.000000186 -0.000001809 0.000000943 26 6 0.000000820 -0.000000616 -0.000001465 27 6 -0.000000320 0.000002000 -0.000000661 28 6 -0.000000366 0.000000043 0.000000016 29 6 0.000001322 -0.000000458 -0.000001006 30 6 -0.000000108 0.000002696 -0.000000499 31 1 0.000000447 -0.000000765 0.000000105 32 1 0.000000567 0.000000063 -0.000000273 33 1 0.000000062 0.000000534 -0.000000961 34 1 -0.000000125 0.000000834 -0.000000721 35 1 -0.000000418 0.000000607 0.000000137 36 8 -0.000004574 -0.000003907 0.000002603 37 1 -0.000000234 -0.000000004 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006814 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006052 RMS 0.000000763 Search for a local minimum. Step number 38 out of a maximum of 205 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 16 18 19 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 1.06D-08 DEPred=-8.69D-09 R=-1.22D+00 Trust test=-1.22D+00 RLast= 9.17D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 1 -1 -1 1 -1 1 0 1 1 0 0 -1 1 -1 1 ITU= -1 1 1 1 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00021 0.00185 0.00191 0.00227 0.00275 Eigenvalues --- 0.00346 0.00673 0.01548 0.01727 0.01997 Eigenvalues --- 0.02088 0.02146 0.02169 0.02175 0.02187 Eigenvalues --- 0.02197 0.02203 0.02207 0.02210 0.02212 Eigenvalues --- 0.02220 0.02227 0.02270 0.02297 0.02500 Eigenvalues --- 0.02780 0.03741 0.03854 0.04779 0.05259 Eigenvalues --- 0.05402 0.06287 0.07180 0.08062 0.08477 Eigenvalues --- 0.09473 0.10143 0.12139 0.13142 0.15459 Eigenvalues --- 0.15790 0.15912 0.15981 0.15986 0.15996 Eigenvalues --- 0.16001 0.16001 0.16004 0.16021 0.16038 Eigenvalues --- 0.16171 0.16352 0.16656 0.17220 0.18588 Eigenvalues --- 0.21496 0.21920 0.21991 0.22006 0.22034 Eigenvalues --- 0.22333 0.23537 0.23894 0.24731 0.24834 Eigenvalues --- 0.25882 0.26443 0.28219 0.29867 0.30164 Eigenvalues --- 0.31260 0.31908 0.32721 0.34126 0.34181 Eigenvalues --- 0.34328 0.34491 0.34723 0.34833 0.35034 Eigenvalues --- 0.35475 0.35512 0.35518 0.35545 0.35554 Eigenvalues --- 0.35564 0.35574 0.35582 0.35953 0.36090 Eigenvalues --- 0.37914 0.42334 0.42431 0.43109 0.43450 Eigenvalues --- 0.43932 0.46333 0.46782 0.46850 0.46981 Eigenvalues --- 0.47117 0.47451 0.47578 0.54908 0.99418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.28081820D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78329 0.21671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024862 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91966 0.00000 -0.00000 0.00001 0.00000 2.91967 R2 2.90618 0.00000 0.00000 -0.00000 -0.00000 2.90618 R3 2.89737 0.00000 -0.00000 0.00000 0.00000 2.89737 R4 2.72656 -0.00001 0.00001 -0.00002 -0.00001 2.72655 R5 2.87999 0.00000 -0.00000 0.00001 0.00001 2.88000 R6 2.06528 -0.00000 0.00000 -0.00000 -0.00000 2.06528 R7 2.06246 -0.00000 -0.00000 -0.00000 -0.00000 2.06246 R8 2.86834 0.00000 -0.00000 0.00000 0.00000 2.86835 R9 2.06992 -0.00000 0.00000 -0.00001 -0.00000 2.06992 R10 2.07014 0.00000 -0.00000 -0.00000 -0.00000 2.07014 R11 2.86380 -0.00000 -0.00000 0.00000 -0.00000 2.86380 R12 2.29073 -0.00000 0.00000 -0.00000 -0.00000 2.29073 R13 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R14 2.06791 -0.00000 -0.00001 -0.00000 -0.00001 2.06790 R15 2.06545 0.00000 0.00001 0.00000 0.00001 2.06546 R16 2.63553 0.00000 -0.00000 0.00000 0.00000 2.63553 R17 2.64593 -0.00000 0.00000 -0.00001 -0.00000 2.64592 R18 2.63503 -0.00000 0.00000 -0.00000 -0.00000 2.63502 R19 2.04397 -0.00000 -0.00000 0.00000 0.00000 2.04397 R20 2.62259 0.00000 -0.00000 0.00000 0.00000 2.62259 R21 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R22 2.63271 -0.00000 0.00000 -0.00000 -0.00000 2.63271 R23 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R24 2.62186 0.00000 -0.00000 0.00000 0.00000 2.62186 R25 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R26 2.04661 0.00000 -0.00000 0.00000 0.00000 2.04661 R27 2.63413 0.00000 0.00000 -0.00000 -0.00000 2.63413 R28 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R29 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R30 2.04246 -0.00000 -0.00000 0.00000 0.00000 2.04246 R31 2.62484 0.00000 -0.00000 0.00000 0.00000 2.62484 R32 2.04837 -0.00000 -0.00000 0.00000 0.00000 2.04837 R33 2.63105 -0.00000 0.00000 -0.00000 -0.00000 2.63105 R34 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04757 R35 2.62467 0.00000 -0.00000 0.00000 0.00000 2.62467 R36 2.04796 0.00000 -0.00000 0.00000 0.00000 2.04796 R37 2.04837 0.00000 -0.00000 0.00000 0.00000 2.04837 R38 1.82206 -0.00000 -0.00000 0.00000 -0.00000 1.82206 A1 1.96681 0.00000 -0.00000 -0.00000 -0.00000 1.96681 A2 1.92742 -0.00000 -0.00000 -0.00000 -0.00001 1.92741 A3 1.89486 0.00000 0.00000 0.00000 0.00000 1.89486 A4 1.91687 0.00000 0.00000 -0.00000 0.00000 1.91687 A5 1.89079 -0.00000 -0.00000 -0.00000 -0.00000 1.89079 A6 1.86370 0.00000 -0.00000 0.00000 0.00000 1.86370 A7 1.98164 -0.00000 0.00001 -0.00001 -0.00001 1.98163 A8 1.89944 0.00000 -0.00001 0.00001 -0.00000 1.89944 A9 1.91933 0.00000 0.00001 -0.00001 0.00000 1.91933 A10 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A11 1.90417 0.00000 -0.00001 0.00001 0.00000 1.90417 A12 1.85297 0.00000 -0.00000 0.00001 0.00000 1.85297 A13 1.98286 0.00000 -0.00000 -0.00000 -0.00000 1.98286 A14 1.94456 -0.00000 -0.00002 0.00000 -0.00001 1.94455 A15 1.92856 -0.00000 0.00002 -0.00002 0.00000 1.92856 A16 1.88648 0.00000 -0.00004 0.00002 -0.00002 1.88646 A17 1.88101 -0.00000 0.00003 -0.00001 0.00002 1.88104 A18 1.83311 0.00000 -0.00000 0.00001 0.00001 1.83312 A19 2.02882 0.00000 0.00000 0.00000 0.00000 2.02882 A20 2.13532 0.00000 -0.00000 -0.00000 -0.00000 2.13532 A21 2.11904 -0.00000 0.00000 -0.00000 0.00000 2.11904 A22 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A23 1.91182 0.00000 0.00006 0.00001 0.00007 1.91189 A24 1.93666 -0.00000 -0.00006 -0.00000 -0.00006 1.93660 A25 1.90683 0.00000 0.00003 0.00001 0.00004 1.90687 A26 1.92170 -0.00000 -0.00003 -0.00000 -0.00004 1.92167 A27 1.86627 0.00000 0.00000 -0.00001 -0.00000 1.86627 A28 2.15461 -0.00000 -0.00000 -0.00000 -0.00000 2.15461 A29 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 A30 2.06487 -0.00000 -0.00000 0.00000 -0.00000 2.06487 A31 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A32 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A33 2.07048 0.00000 -0.00000 0.00000 0.00000 2.07048 A34 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A35 2.08537 0.00000 0.00000 -0.00000 -0.00000 2.08537 A36 2.09709 0.00000 -0.00000 0.00000 0.00000 2.09709 A37 2.08378 -0.00000 0.00000 -0.00000 -0.00000 2.08378 A38 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A39 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A40 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A41 2.09592 0.00000 -0.00000 0.00000 0.00000 2.09592 A42 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A43 2.11185 -0.00000 0.00000 -0.00000 -0.00000 2.11185 A44 2.07995 0.00000 -0.00000 0.00001 0.00000 2.07996 A45 2.09138 -0.00000 0.00000 -0.00001 -0.00000 2.09137 A46 2.12393 0.00000 -0.00000 0.00000 0.00000 2.12393 A47 2.08914 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A48 2.07004 0.00000 -0.00000 0.00000 0.00000 2.07004 A49 2.10385 0.00000 0.00000 0.00000 0.00000 2.10385 A50 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A51 2.09627 0.00000 -0.00000 0.00000 0.00000 2.09627 A52 2.10238 -0.00000 -0.00000 0.00000 -0.00000 2.10238 A53 2.08555 0.00000 0.00000 -0.00000 0.00000 2.08555 A54 2.09525 0.00000 -0.00000 0.00000 0.00000 2.09525 A55 2.08298 -0.00000 0.00000 0.00000 0.00000 2.08298 A56 2.10105 0.00000 -0.00000 0.00000 0.00000 2.10106 A57 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A58 2.09756 0.00000 0.00000 -0.00000 0.00000 2.09756 A59 2.09675 0.00000 -0.00000 0.00000 -0.00000 2.09675 A60 2.08886 -0.00000 -0.00000 0.00000 -0.00000 2.08886 A61 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A62 2.09272 0.00000 -0.00000 0.00000 0.00000 2.09272 A63 2.08081 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A64 1.87742 0.00000 -0.00000 0.00001 0.00000 1.87742 D1 -3.07968 0.00000 -0.00001 -0.00002 -0.00002 -3.07970 D2 -0.95839 -0.00000 -0.00000 -0.00002 -0.00003 -0.95841 D3 1.06458 0.00000 -0.00001 -0.00001 -0.00002 1.06455 D4 1.05261 0.00000 -0.00001 -0.00001 -0.00002 1.05259 D5 -3.10928 -0.00000 -0.00001 -0.00002 -0.00003 -3.10931 D6 -1.08632 0.00000 -0.00001 -0.00001 -0.00002 -1.08634 D7 -0.98515 0.00000 -0.00001 -0.00001 -0.00002 -0.98517 D8 1.13614 -0.00000 -0.00001 -0.00002 -0.00003 1.13611 D9 -3.12408 -0.00000 -0.00001 -0.00001 -0.00002 -3.12410 D10 -0.14383 0.00000 -0.00001 0.00010 0.00009 -0.14374 D11 2.98988 0.00000 -0.00002 0.00009 0.00008 2.98996 D12 2.01293 -0.00000 -0.00001 0.00010 0.00009 2.01302 D13 -1.13654 -0.00000 -0.00002 0.00009 0.00007 -1.13647 D14 -2.24070 0.00000 -0.00001 0.00010 0.00009 -2.24061 D15 0.89301 0.00000 -0.00002 0.00009 0.00007 0.89308 D16 -1.98721 -0.00000 -0.00000 -0.00002 -0.00002 -1.98723 D17 1.14076 -0.00000 -0.00001 -0.00001 -0.00002 1.14074 D18 2.11632 -0.00000 -0.00000 -0.00001 -0.00002 2.11631 D19 -1.03889 0.00000 -0.00001 -0.00001 -0.00001 -1.03890 D20 0.06978 -0.00000 -0.00000 -0.00001 -0.00002 0.06976 D21 -3.08544 0.00000 -0.00001 -0.00001 -0.00001 -3.08545 D22 -1.33035 -0.00000 -0.00004 0.00001 -0.00003 -1.33038 D23 0.81089 -0.00000 -0.00004 0.00001 -0.00003 0.81086 D24 2.87458 0.00000 -0.00003 0.00001 -0.00003 2.87455 D25 3.05194 -0.00000 0.00012 -0.00019 -0.00007 3.05187 D26 -1.09548 -0.00000 0.00006 -0.00017 -0.00011 -1.09560 D27 0.93538 -0.00000 0.00006 -0.00017 -0.00011 0.93527 D28 0.93198 -0.00000 0.00012 -0.00019 -0.00007 0.93191 D29 3.06774 -0.00000 0.00006 -0.00017 -0.00011 3.06763 D30 -1.18459 0.00000 0.00006 -0.00016 -0.00010 -1.18469 D31 -1.08396 -0.00000 0.00013 -0.00020 -0.00008 -1.08404 D32 1.05179 -0.00000 0.00007 -0.00018 -0.00011 1.05168 D33 3.08265 -0.00000 0.00007 -0.00017 -0.00011 3.08255 D34 3.06071 0.00000 0.00037 -0.00006 0.00031 3.06102 D35 -0.07653 0.00000 0.00036 -0.00008 0.00028 -0.07625 D36 0.89317 0.00000 0.00042 -0.00007 0.00035 0.89352 D37 -2.24406 0.00000 0.00041 -0.00009 0.00032 -2.24375 D38 -1.07953 -0.00000 0.00043 -0.00009 0.00033 -1.07920 D39 2.06642 -0.00000 0.00041 -0.00011 0.00030 2.06672 D40 3.00410 -0.00000 0.00063 0.00007 0.00070 3.00480 D41 -1.18308 0.00000 0.00071 0.00008 0.00079 -1.18228 D42 0.87345 0.00000 0.00071 0.00008 0.00079 0.87424 D43 -0.14181 -0.00000 0.00065 0.00008 0.00073 -0.14107 D44 1.95421 0.00000 0.00073 0.00009 0.00082 1.95503 D45 -2.27245 0.00000 0.00073 0.00009 0.00082 -2.27163 D46 3.13325 0.00000 -0.00001 0.00000 -0.00001 3.13324 D47 -0.00479 -0.00000 -0.00000 -0.00002 -0.00002 -0.00481 D48 -0.00046 0.00000 -0.00000 0.00001 0.00001 -0.00045 D49 -3.13850 -0.00000 0.00000 -0.00001 -0.00001 -3.13850 D50 -3.13006 0.00000 0.00001 0.00001 0.00001 -3.13004 D51 0.01224 0.00000 0.00001 0.00001 0.00002 0.01225 D52 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D53 -3.13682 -0.00000 0.00000 -0.00000 -0.00000 -3.13683 D54 -0.00232 -0.00000 0.00001 -0.00001 -0.00001 -0.00233 D55 -3.14066 -0.00000 0.00000 -0.00001 -0.00001 -3.14067 D56 3.13579 0.00000 -0.00000 0.00001 0.00000 3.13579 D57 -0.00256 0.00000 -0.00000 0.00001 0.00001 -0.00255 D58 0.00152 0.00000 -0.00000 0.00001 0.00000 0.00153 D59 -3.14060 0.00000 -0.00000 0.00001 0.00000 -3.14059 D60 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D61 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D62 0.00205 0.00000 -0.00000 0.00000 0.00000 0.00205 D63 3.13846 0.00000 -0.00000 -0.00000 -0.00000 3.13846 D64 -3.13901 0.00000 -0.00000 0.00000 0.00000 -3.13901 D65 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D66 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D67 3.13598 -0.00000 -0.00000 -0.00000 -0.00000 3.13597 D68 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D69 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D70 3.12442 0.00000 -0.00000 0.00001 0.00001 3.12443 D71 -0.01962 0.00000 -0.00001 0.00001 0.00001 -0.01961 D72 -0.00369 0.00000 -0.00000 0.00000 0.00000 -0.00369 D73 3.13545 0.00000 -0.00000 0.00001 0.00000 3.13545 D74 -3.12222 -0.00000 0.00000 -0.00000 -0.00000 -3.12222 D75 0.03612 -0.00000 0.00000 -0.00001 -0.00001 0.03612 D76 0.00617 0.00000 -0.00000 0.00000 0.00000 0.00617 D77 -3.11867 -0.00000 0.00000 -0.00001 -0.00000 -3.11868 D78 -0.00121 -0.00000 0.00000 -0.00001 -0.00000 -0.00121 D79 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D80 -3.14033 -0.00000 0.00000 -0.00001 -0.00000 -3.14033 D81 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D82 0.00370 0.00000 -0.00000 0.00000 0.00000 0.00370 D83 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D84 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D85 -0.00040 -0.00000 0.00000 -0.00001 -0.00000 -0.00040 D86 -0.00124 0.00000 -0.00000 0.00001 0.00000 -0.00124 D87 3.13283 0.00000 -0.00000 0.00000 0.00000 3.13283 D88 -3.13795 0.00000 -0.00000 0.00001 0.00000 -3.13795 D89 -0.00388 0.00000 -0.00000 0.00001 0.00000 -0.00388 D90 -0.00375 -0.00000 0.00000 -0.00001 -0.00000 -0.00375 D91 3.12120 0.00000 0.00000 0.00000 0.00000 3.12121 D92 -3.13785 -0.00000 0.00000 -0.00001 -0.00000 -3.13786 D93 -0.01290 0.00000 -0.00000 0.00000 0.00000 -0.01290 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001948 0.001800 NO RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.148092D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015321 0.021184 0.001890 2 6 0 0.004088 0.050180 1.546598 3 6 0 1.396757 0.046773 2.165570 4 6 0 1.391197 0.199712 3.675699 5 6 0 2.736928 0.095537 4.364734 6 1 0 2.637324 0.355782 5.416859 7 1 0 3.113080 -0.928599 4.280351 8 1 0 3.473143 0.745536 3.885020 9 8 0 0.372489 0.390050 4.304542 10 1 0 1.941884 -0.870667 1.918697 11 1 0 2.003483 0.858429 1.749456 12 1 0 -0.530056 0.943931 1.878750 13 1 0 -0.559807 -0.801408 1.931293 14 6 0 -1.395445 0.112819 -0.603441 15 6 0 -2.563542 0.044524 0.155489 16 6 0 -3.814982 0.143893 -0.451439 17 6 0 -3.916911 0.315659 -1.824805 18 6 0 -2.756825 0.386201 -2.593013 19 6 0 -1.512388 0.282918 -1.988303 20 1 0 -0.614435 0.333296 -2.591690 21 1 0 -2.823354 0.517262 -3.666770 22 1 0 -4.889725 0.393709 -2.295488 23 1 0 -4.709275 0.089010 0.158170 24 1 0 -2.516629 -0.083489 1.228482 25 6 0 0.717394 -1.244249 -0.504613 26 6 0 1.922582 -1.183590 -1.202364 27 6 0 2.550371 -2.350341 -1.634091 28 6 0 1.984593 -3.591938 -1.373959 29 6 0 0.779425 -3.660751 -0.680195 30 6 0 0.152493 -2.497485 -0.252573 31 1 0 -0.794809 -2.568131 0.269519 32 1 0 0.322526 -4.622307 -0.477389 33 1 0 2.473240 -4.498326 -1.711186 34 1 0 3.486200 -2.283295 -2.176938 35 1 0 2.367265 -0.220375 -1.408896 36 8 0 0.786820 1.144092 -0.473101 37 1 0 0.241429 1.933389 -0.377048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545021 0.000000 3 C 2.567203 1.524029 0.000000 4 C 3.927057 2.545486 1.517865 0.000000 5 C 5.142673 3.925858 2.575803 1.515458 0.000000 6 H 6.025674 4.691081 3.493620 2.146818 1.088401 7 H 5.366882 4.254085 2.892994 2.145593 1.094287 8 H 5.249755 4.241000 2.784989 2.162461 1.092995 9 O 4.333179 2.803120 2.396282 1.212203 2.383471 10 H 2.860279 2.177491 1.095356 2.129794 2.747497 11 H 2.776284 2.166102 1.095469 2.125844 2.821281 12 H 2.161365 1.092898 2.144707 2.733880 4.192025 13 H 2.174862 1.091408 2.145330 2.802073 4.194593 14 C 1.537882 2.566181 3.932960 5.107246 6.462164 15 C 2.583538 2.920265 4.441216 5.296785 6.768703 16 C 3.858987 4.311176 5.832700 6.643846 8.131752 17 C 4.345800 5.177941 6.650598 7.644933 9.090238 18 C 3.814650 4.987177 6.325470 7.519150 8.869953 19 C 2.522552 3.853492 5.076766 6.365427 7.645449 20 H 2.687129 4.193823 5.172863 6.581836 7.725283 21 H 4.665108 5.949101 7.214353 8.472021 9.777507 22 H 5.429198 6.231296 7.716298 8.668488 10.129822 23 H 4.727666 4.913760 6.427680 7.042800 8.552261 24 H 2.815359 2.544225 4.026126 4.619543 6.121110 25 C 1.533223 2.528205 3.042720 4.473706 5.439125 26 C 2.557217 3.572059 3.623984 5.098176 5.769914 27 C 3.837584 4.728937 4.638362 6.003360 6.480974 28 C 4.338853 5.071200 5.110189 6.342537 6.862658 29 C 3.821746 4.396677 4.714362 5.852457 6.587323 30 C 2.535205 3.122442 3.724091 4.923473 5.892588 31 H 2.726259 3.020716 3.903292 4.903228 6.028190 32 H 4.678257 5.101966 5.471700 6.453066 7.178687 33 H 5.422358 6.115453 6.070088 7.229171 7.621674 34 H 4.701587 5.606686 5.352789 6.693857 7.000980 35 H 2.753236 3.793778 3.713497 5.194448 5.794071 36 O 1.442828 2.426623 2.922108 4.297635 5.320436 37 H 1.962459 2.702448 3.370313 4.555476 5.664779 6 7 8 9 10 6 H 0.000000 7 H 1.779784 0.000000 8 H 1.788025 1.757459 0.000000 9 O 2.523470 3.041424 3.149035 0.000000 10 H 3.771598 2.636753 2.970403 3.121644 0.000000 11 H 3.755563 3.290913 2.594857 3.067243 1.738451 12 H 4.785022 4.748315 4.482197 2.646855 3.066733 13 H 4.869282 4.361691 4.740757 2.814438 2.502682 14 C 7.250260 6.727761 6.652050 5.224054 4.297230 15 C 7.404587 7.084172 7.130385 5.094537 4.923956 16 C 8.724338 8.458021 8.501978 6.341519 6.307804 17 C 9.767359 9.393715 9.348786 7.481536 7.053131 18 C 9.656905 9.133872 8.994807 7.574225 6.634238 19 C 8.488926 7.884083 7.717867 6.569942 5.341106 20 H 8.643570 7.919072 7.669812 6.966725 5.322395 21 H 10.599877 10.024395 9.835015 8.589028 7.472034 22 H 10.776743 10.441984 10.404808 8.441049 8.125816 23 H 9.038667 8.900402 9.015122 6.565620 6.946824 24 H 6.655726 6.459236 6.604684 4.246574 4.579780 25 C 6.427291 5.360487 5.551782 5.090959 2.740688 26 C 6.833348 5.616269 5.657495 5.933392 3.136769 27 C 7.552918 6.108897 6.395042 6.893495 3.896408 28 C 7.881990 6.351226 6.977559 7.120427 4.271852 29 C 7.533817 6.125162 6.892944 6.436007 3.986241 30 C 6.816010 5.636832 6.218005 5.399404 3.250057 31 H 6.842800 5.834932 6.501358 5.137590 3.618102 32 H 8.054926 6.638280 7.600707 6.927704 4.736913 33 H 8.625446 7.003632 7.734043 8.031087 5.159292 34 H 8.084001 6.608403 6.776527 7.671476 4.599419 35 H 6.855350 5.781467 5.493770 6.082362 3.417120 36 O 6.223940 5.683559 5.135017 4.854495 3.333785 37 H 6.465177 6.174846 5.479069 4.931162 4.003089 11 12 13 14 15 11 H 0.000000 12 H 2.538276 0.000000 13 H 3.059180 1.746383 0.000000 14 C 4.200567 2.756976 2.821166 0.000000 15 C 4.905190 2.813117 2.807852 1.394665 0.000000 16 C 6.261712 4.106164 4.143328 2.424506 1.394395 17 C 6.936930 5.057848 5.160063 2.809033 2.413852 18 C 6.460694 5.026552 5.167848 2.426209 2.776394 19 C 5.163662 4.044257 4.176890 1.400162 2.399500 20 H 5.096549 4.512740 4.663466 2.147491 3.380739 21 H 7.262937 6.016149 6.180683 3.403892 3.860135 22 H 8.005863 6.060835 6.167833 3.892546 3.397108 23 H 6.941565 4.599691 4.599445 3.400308 2.146196 24 H 4.646507 2.329144 2.199659 2.156741 1.081620 25 C 3.340076 3.467662 2.785855 2.513063 3.586253 26 C 3.590213 4.476052 4.015984 3.612297 4.845342 27 C 4.695071 5.716757 4.978391 4.764332 5.923688 28 C 5.437081 6.121901 5.018538 5.073812 6.020680 29 C 5.274895 5.428263 4.097470 4.356120 5.059927 30 C 4.323939 4.105089 2.855403 3.054981 3.742349 31 H 4.664972 3.872247 2.436808 2.882762 3.157117 32 H 6.150034 6.104202 4.602122 5.038722 5.523515 33 H 6.394649 7.178132 6.011175 6.120169 7.034993 34 H 5.242657 6.556973 5.953463 5.661069 6.889001 35 H 3.357282 4.534169 4.479087 3.862351 5.179800 36 O 2.549829 2.702856 3.373350 2.417187 3.581774 37 H 2.963510 2.581248 3.667361 2.458676 3.423342 16 17 18 19 20 16 C 0.000000 17 C 1.387813 0.000000 18 C 2.400988 1.393169 0.000000 19 C 2.771862 2.410297 1.387431 0.000000 20 H 3.854873 3.390394 2.143044 1.083020 0.000000 21 H 3.385421 2.151591 1.083770 2.142615 2.463527 22 H 2.148952 1.083513 2.153564 3.393087 4.285964 23 H 1.083695 2.147416 3.386648 3.855520 4.938534 24 H 2.135313 3.382701 3.857736 3.389758 4.287862 25 C 4.740485 5.064879 4.369209 3.083100 2.935695 26 C 5.936813 6.060929 5.127866 3.816722 3.266133 27 C 6.938126 6.997833 6.047688 4.854435 4.258510 28 C 6.960068 7.092272 6.308148 5.255550 4.862641 29 C 5.969608 6.259197 5.704539 4.745112 4.642098 30 C 4.770460 5.190929 4.717779 3.676307 3.751395 31 H 4.122657 4.738139 4.557596 3.706908 4.078888 32 H 6.311600 6.646191 6.248473 5.450779 5.468652 33 H 7.917000 8.001337 7.210396 6.230755 5.801171 34 H 7.885166 7.853955 6.802551 5.622003 4.881985 35 H 6.266545 6.320694 5.293993 3.954835 3.255163 36 O 4.709294 4.963718 4.198315 2.885103 2.666332 37 H 4.434219 4.690932 4.036560 2.897598 2.863117 21 22 23 24 25 21 H 0.000000 22 H 2.483056 0.000000 23 H 4.286054 2.479080 0.000000 24 H 4.941505 4.275239 2.446022 0.000000 25 C 5.063502 6.109821 5.627219 3.848361 0.000000 26 C 5.611605 7.077451 6.888548 5.179365 1.393921 27 C 6.421204 7.957530 7.865437 6.245593 2.420531 28 C 6.727471 7.999427 7.791320 6.272392 2.805922 29 C 6.273392 7.154515 6.699955 5.225306 2.423667 30 C 5.440690 6.160882 5.522270 3.891672 1.397583 31 H 5.397130 5.667459 4.732425 3.171391 2.153764 32 H 6.817908 7.458783 6.922388 5.618866 3.401166 33 H 7.552108 8.859269 8.725059 7.282253 3.889451 34 H 7.062096 8.794118 8.845698 7.243616 3.397436 35 H 5.708294 7.336691 7.254573 5.552199 2.141990 36 O 4.860638 6.008938 5.631942 3.913453 2.389558 37 H 4.713871 5.690322 5.310148 3.775236 3.215618 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.415250 1.389006 0.000000 29 C 2.777733 2.400696 1.392290 0.000000 30 C 2.400341 2.771292 2.410792 1.388917 0.000000 31 H 3.386386 3.855048 3.387369 2.138688 1.083952 32 H 3.861417 3.385718 2.151270 1.083732 2.143436 33 H 3.398470 2.150751 1.083530 2.152552 3.393638 34 H 2.145704 1.083952 2.147591 3.385891 3.855211 35 H 1.080824 2.149651 3.393390 3.858553 3.380463 36 O 2.690704 4.082778 4.967513 4.809310 3.702984 37 H 3.636341 5.026103 5.878919 5.628121 4.433514 31 32 33 34 35 31 H 0.000000 32 H 2.454779 0.000000 33 H 4.281236 2.482579 0.000000 34 H 4.938959 4.285823 2.479793 0.000000 35 H 4.281092 4.942233 4.289927 2.469320 0.000000 36 O 4.102882 5.785062 6.017786 4.683662 2.288075 37 H 4.664281 6.556965 6.937424 5.616810 3.197277 36 37 36 O 0.000000 37 H 0.964192 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174646 -0.226689 0.549889 2 6 0 0.946240 -1.093446 -0.066095 3 6 0 2.348112 -0.652108 0.337191 4 6 0 3.443906 -1.574404 -0.165322 5 6 0 4.868002 -1.134395 0.108462 6 1 0 5.561648 -1.926535 -0.167195 7 1 0 5.093061 -0.237731 -0.477035 8 1 0 4.999772 -0.868928 1.160509 9 8 0 3.203704 -2.604593 -0.757311 10 1 0 2.566374 0.360641 -0.018486 11 1 0 2.433330 -0.594702 1.427831 12 1 0 0.798518 -2.131751 0.241359 13 1 0 0.868427 -1.084845 -1.154691 14 6 0 -1.581496 -0.740767 0.201209 15 6 0 -1.820736 -1.763372 -0.716469 16 6 0 -3.120390 -2.192558 -0.982995 17 6 0 -4.199084 -1.607978 -0.334372 18 6 0 -3.972155 -0.586187 0.585066 19 6 0 -2.678780 -0.157247 0.846133 20 1 0 -2.509409 0.641082 1.558114 21 1 0 -4.806457 -0.119770 1.095902 22 1 0 -5.208585 -1.942719 -0.541388 23 1 0 -3.282583 -2.989420 -1.699305 24 1 0 -1.000453 -2.242219 -1.233908 25 6 0 -0.028918 1.232933 0.103747 26 6 0 0.280559 2.247642 1.007962 27 6 0 0.427401 3.563306 0.572897 28 6 0 0.268800 3.882831 -0.769521 29 6 0 -0.043336 2.875411 -1.678447 30 6 0 -0.192492 1.564645 -1.244009 31 1 0 -0.454335 0.795806 -1.961837 32 1 0 -0.177948 3.111686 -2.727509 33 1 0 0.382176 4.906436 -1.106296 34 1 0 0.666356 4.339316 1.290993 35 1 0 0.404070 2.005546 2.054058 36 8 0 -0.029401 -0.240042 1.985325 37 1 0 -0.354313 -1.090509 2.302824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343789 0.2911448 0.2060126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8247146431 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.70D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 -0.000010 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) = -809.336676614 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0042 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 0.000003091 0.000004590 -0.000002237 2 6 -0.000002418 -0.000000284 0.000001715 3 6 0.000002885 -0.000002325 -0.000000185 4 6 0.000000534 0.000001412 0.000000172 5 6 0.000000365 -0.000001418 0.000000179 6 1 0.000000409 0.000000088 -0.000000410 7 1 0.000001242 0.000000523 -0.000000897 8 1 0.000000416 0.000000316 -0.000000530 9 8 0.000000427 0.000000031 0.000000058 10 1 -0.000000523 0.000000741 -0.000000391 11 1 -0.000000530 0.000000796 -0.000000421 12 1 0.000000595 -0.000000651 0.000000571 13 1 0.000000603 -0.000000371 -0.000000728 14 6 0.000000958 -0.000000250 -0.000003767 15 6 -0.000003469 0.000000306 0.000000929 16 6 0.000001450 -0.000000955 0.000003192 17 6 0.000000447 0.000000091 -0.000001653 18 6 -0.000003429 -0.000000358 0.000000859 19 6 0.000001309 -0.000000652 0.000004154 20 1 -0.000000947 0.000000152 -0.000000592 21 1 -0.000000427 0.000000122 0.000000579 22 1 -0.000000660 -0.000000699 0.000001075 23 1 -0.000000243 -0.000000891 0.000000757 24 1 0.000000200 -0.000000774 0.000000211 25 6 -0.000000529 -0.000001279 0.000000699 26 6 0.000000616 -0.000000064 -0.000001274 27 6 -0.000000010 0.000001548 -0.000000568 28 6 -0.000000428 -0.000000021 -0.000000146 29 6 0.000001142 -0.000000239 -0.000001009 30 6 0.000000073 0.000001706 -0.000000331 31 1 0.000000391 -0.000000527 -0.000000017 32 1 0.000000551 0.000000122 -0.000000347 33 1 0.000000185 0.000000604 -0.000000884 34 1 -0.000000135 0.000000794 -0.000000744 35 1 -0.000000395 0.000000618 -0.000000056 36 8 -0.000003376 -0.000002975 0.000002127 37 1 -0.000000371 0.000000176 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004590 RMS 0.000001324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004464 RMS 0.000000552 Search for a local minimum. Step number 39 out of a maximum of 205 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 16 18 19 22 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -5.59D-09 DEPred=-1.15D-09 R= 4.87D+00 Trust test= 4.87D+00 RLast= 2.09D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 1 -1 1 -1 -1 1 -1 1 0 1 1 0 0 -1 1 -1 ITU= 1 -1 1 1 1 0 0 0 -1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00021 0.00134 0.00188 0.00227 0.00257 Eigenvalues --- 0.00350 0.00672 0.01540 0.01727 0.01996 Eigenvalues --- 0.02071 0.02140 0.02169 0.02173 0.02187 Eigenvalues --- 0.02197 0.02203 0.02206 0.02210 0.02212 Eigenvalues --- 0.02220 0.02227 0.02269 0.02297 0.02507 Eigenvalues --- 0.02768 0.03737 0.03798 0.04702 0.05247 Eigenvalues --- 0.05377 0.06291 0.07155 0.08038 0.08469 Eigenvalues --- 0.09337 0.10148 0.12137 0.13119 0.14869 Eigenvalues --- 0.15770 0.15913 0.15983 0.15987 0.15997 Eigenvalues --- 0.16001 0.16001 0.16005 0.16018 0.16038 Eigenvalues --- 0.16158 0.16315 0.16645 0.17252 0.18604 Eigenvalues --- 0.21155 0.21902 0.21979 0.22004 0.22038 Eigenvalues --- 0.22154 0.23545 0.23905 0.24708 0.24849 Eigenvalues --- 0.25846 0.26367 0.27920 0.29486 0.30151 Eigenvalues --- 0.31241 0.31966 0.32345 0.33931 0.34188 Eigenvalues --- 0.34327 0.34485 0.34692 0.34832 0.35031 Eigenvalues --- 0.35460 0.35487 0.35514 0.35519 0.35546 Eigenvalues --- 0.35559 0.35574 0.35576 0.35601 0.36100 Eigenvalues --- 0.36954 0.42309 0.42435 0.43120 0.43387 Eigenvalues --- 0.43824 0.46337 0.46780 0.46852 0.46989 Eigenvalues --- 0.47134 0.47449 0.47577 0.54907 0.99452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.50811902D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41634 -0.41634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009470 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91967 0.00000 0.00000 0.00001 0.00001 2.91967 R2 2.90618 0.00000 -0.00000 0.00000 0.00000 2.90618 R3 2.89737 0.00000 0.00000 0.00000 0.00000 2.89737 R4 2.72655 -0.00000 -0.00000 -0.00001 -0.00002 2.72653 R5 2.88000 0.00000 0.00000 0.00001 0.00001 2.88000 R6 2.06528 -0.00000 -0.00000 -0.00000 -0.00000 2.06527 R7 2.06246 -0.00000 -0.00000 -0.00000 -0.00000 2.06246 R8 2.86835 0.00000 0.00000 0.00000 0.00000 2.86835 R9 2.06992 -0.00000 -0.00000 -0.00000 -0.00001 2.06992 R10 2.07014 0.00000 -0.00000 0.00000 0.00000 2.07014 R11 2.86380 0.00000 -0.00000 0.00000 0.00000 2.86380 R12 2.29073 0.00000 -0.00000 0.00000 0.00000 2.29073 R13 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R14 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R15 2.06546 0.00000 0.00000 0.00000 0.00000 2.06547 R16 2.63553 0.00000 0.00000 0.00000 0.00001 2.63554 R17 2.64592 -0.00000 -0.00000 -0.00001 -0.00001 2.64591 R18 2.63502 -0.00000 -0.00000 -0.00000 -0.00001 2.63502 R19 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R20 2.62259 0.00000 0.00000 0.00000 0.00000 2.62259 R21 2.04789 0.00000 -0.00000 -0.00000 -0.00000 2.04789 R22 2.63271 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R23 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R24 2.62186 0.00000 0.00000 0.00000 0.00000 2.62187 R25 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R26 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 R27 2.63413 0.00000 -0.00000 0.00000 0.00000 2.63413 R28 2.64105 -0.00000 -0.00000 -0.00000 -0.00000 2.64105 R29 2.63332 -0.00000 -0.00000 -0.00000 -0.00000 2.63331 R30 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R31 2.62484 0.00000 0.00000 0.00000 0.00000 2.62484 R32 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R33 2.63105 -0.00000 -0.00000 -0.00000 -0.00000 2.63105 R34 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R35 2.62467 0.00000 0.00000 0.00000 0.00000 2.62468 R36 2.04796 0.00000 0.00000 -0.00000 -0.00000 2.04796 R37 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R38 1.82206 -0.00000 -0.00000 -0.00000 -0.00000 1.82206 A1 1.96681 0.00000 -0.00000 0.00000 0.00000 1.96682 A2 1.92741 -0.00000 -0.00000 -0.00000 -0.00001 1.92740 A3 1.89486 -0.00000 0.00000 0.00000 0.00000 1.89486 A4 1.91687 -0.00000 0.00000 -0.00000 -0.00000 1.91686 A5 1.89079 -0.00000 -0.00000 -0.00000 -0.00000 1.89079 A6 1.86370 0.00000 0.00000 0.00000 0.00001 1.86371 A7 1.98163 -0.00000 -0.00000 -0.00001 -0.00001 1.98162 A8 1.89944 0.00000 -0.00000 0.00001 0.00001 1.89944 A9 1.91933 0.00000 0.00000 -0.00000 -0.00000 1.91932 A10 1.90182 0.00000 -0.00000 -0.00001 -0.00001 1.90181 A11 1.90417 0.00000 0.00000 0.00001 0.00001 1.90418 A12 1.85297 -0.00000 0.00000 0.00001 0.00001 1.85298 A13 1.98286 0.00000 -0.00000 0.00000 0.00000 1.98286 A14 1.94455 -0.00000 -0.00001 0.00001 -0.00000 1.94455 A15 1.92856 -0.00000 0.00000 -0.00002 -0.00002 1.92855 A16 1.88646 0.00000 -0.00001 0.00002 0.00001 1.88647 A17 1.88104 -0.00000 0.00001 -0.00002 -0.00001 1.88103 A18 1.83312 0.00000 0.00000 0.00001 0.00001 1.83314 A19 2.02882 0.00000 0.00000 -0.00000 0.00000 2.02882 A20 2.13532 -0.00000 -0.00000 0.00000 -0.00000 2.13532 A21 2.11904 -0.00000 0.00000 0.00000 0.00000 2.11904 A22 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A23 1.91189 0.00000 0.00003 0.00001 0.00003 1.91192 A24 1.93660 -0.00000 -0.00003 -0.00000 -0.00003 1.93657 A25 1.90687 0.00000 0.00002 0.00001 0.00002 1.90689 A26 1.92167 0.00000 -0.00002 -0.00000 -0.00002 1.92165 A27 1.86627 -0.00000 -0.00000 -0.00000 -0.00001 1.86626 A28 2.15461 -0.00000 -0.00000 -0.00000 -0.00000 2.15461 A29 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 A30 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 A31 2.10753 0.00000 0.00000 0.00000 0.00000 2.10754 A32 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A33 2.07048 0.00000 0.00000 0.00000 0.00000 2.07049 A34 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A35 2.08537 0.00000 -0.00000 0.00000 0.00000 2.08537 A36 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09709 A37 2.08378 -0.00000 -0.00000 -0.00000 -0.00000 2.08378 A38 2.09988 -0.00000 0.00000 -0.00000 0.00000 2.09988 A39 2.09953 0.00000 -0.00000 0.00000 0.00000 2.09953 A40 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A41 2.09592 0.00000 0.00000 0.00000 0.00000 2.09593 A42 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08964 A43 2.11185 0.00000 -0.00000 -0.00000 -0.00000 2.11185 A44 2.07996 0.00000 0.00000 0.00001 0.00001 2.07997 A45 2.09137 -0.00000 -0.00000 -0.00001 -0.00001 2.09136 A46 2.12393 0.00000 0.00000 -0.00000 0.00000 2.12393 A47 2.08913 -0.00000 -0.00000 0.00000 -0.00000 2.08913 A48 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A49 2.10385 0.00000 0.00000 0.00000 0.00000 2.10385 A50 2.08307 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A51 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A52 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A53 2.08555 0.00000 0.00000 0.00000 0.00000 2.08555 A54 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A55 2.08298 -0.00000 0.00000 -0.00000 0.00000 2.08298 A56 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A57 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A58 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A59 2.09675 0.00000 -0.00000 0.00000 0.00000 2.09675 A60 2.08886 -0.00000 -0.00000 -0.00000 -0.00000 2.08886 A61 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A62 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A63 2.08080 -0.00000 -0.00000 -0.00000 -0.00000 2.08080 A64 1.87742 0.00000 0.00000 0.00001 0.00001 1.87743 D1 -3.07970 0.00000 -0.00001 -0.00000 -0.00001 -3.07971 D2 -0.95841 -0.00000 -0.00001 -0.00001 -0.00002 -0.95844 D3 1.06455 0.00000 -0.00001 -0.00000 -0.00001 1.06454 D4 1.05259 0.00000 -0.00001 0.00000 -0.00000 1.05258 D5 -3.10931 -0.00000 -0.00001 -0.00001 -0.00002 -3.10933 D6 -1.08634 0.00000 -0.00001 0.00000 -0.00000 -1.08635 D7 -0.98517 0.00000 -0.00001 0.00000 -0.00001 -0.98518 D8 1.13611 -0.00000 -0.00001 -0.00001 -0.00002 1.13609 D9 -3.12410 0.00000 -0.00001 0.00000 -0.00001 -3.12411 D10 -0.14374 0.00000 0.00004 0.00004 0.00008 -0.14366 D11 2.98996 0.00000 0.00003 0.00003 0.00006 2.99002 D12 2.01302 -0.00000 0.00004 0.00004 0.00007 2.01309 D13 -1.13647 -0.00000 0.00003 0.00003 0.00006 -1.13642 D14 -2.24061 0.00000 0.00004 0.00004 0.00008 -2.24054 D15 0.89308 0.00000 0.00003 0.00003 0.00006 0.89314 D16 -1.98723 0.00000 -0.00001 0.00000 -0.00000 -1.98724 D17 1.14074 0.00000 -0.00001 0.00001 0.00000 1.14074 D18 2.11631 -0.00000 -0.00001 0.00001 -0.00000 2.11631 D19 -1.03890 -0.00000 -0.00001 0.00001 0.00000 -1.03890 D20 0.06976 -0.00000 -0.00001 0.00000 -0.00000 0.06976 D21 -3.08545 0.00000 -0.00001 0.00001 0.00000 -3.08545 D22 -1.33038 -0.00000 -0.00001 -0.00005 -0.00006 -1.33044 D23 0.81086 0.00000 -0.00001 -0.00004 -0.00006 0.81081 D24 2.87455 -0.00000 -0.00001 -0.00005 -0.00006 2.87450 D25 3.05187 -0.00000 -0.00003 -0.00015 -0.00018 3.05169 D26 -1.09560 0.00000 -0.00005 -0.00012 -0.00017 -1.09576 D27 0.93527 -0.00000 -0.00004 -0.00012 -0.00016 0.93511 D28 0.93191 -0.00000 -0.00003 -0.00015 -0.00018 0.93173 D29 3.06763 0.00000 -0.00004 -0.00012 -0.00016 3.06747 D30 -1.18469 0.00000 -0.00004 -0.00012 -0.00016 -1.18485 D31 -1.08404 -0.00000 -0.00003 -0.00016 -0.00019 -1.08423 D32 1.05168 -0.00000 -0.00005 -0.00013 -0.00018 1.05150 D33 3.08255 -0.00000 -0.00004 -0.00013 -0.00017 3.08238 D34 3.06102 0.00000 0.00013 -0.00011 0.00002 3.06104 D35 -0.07625 0.00000 0.00012 -0.00013 -0.00001 -0.07626 D36 0.89352 0.00000 0.00014 -0.00014 0.00001 0.89353 D37 -2.24375 0.00000 0.00013 -0.00015 -0.00002 -2.24377 D38 -1.07920 -0.00000 0.00014 -0.00015 -0.00001 -1.07921 D39 2.06672 -0.00000 0.00013 -0.00016 -0.00004 2.06669 D40 3.00480 -0.00000 0.00029 0.00002 0.00031 3.00511 D41 -1.18228 0.00000 0.00033 0.00003 0.00036 -1.18193 D42 0.87424 0.00000 0.00033 0.00002 0.00035 0.87460 D43 -0.14107 -0.00000 0.00030 0.00003 0.00033 -0.14074 D44 1.95503 0.00000 0.00034 0.00004 0.00038 1.95541 D45 -2.27163 0.00000 0.00034 0.00004 0.00038 -2.27125 D46 3.13324 -0.00000 -0.00000 -0.00001 -0.00001 3.13323 D47 -0.00481 -0.00000 -0.00001 -0.00001 -0.00002 -0.00484 D48 -0.00045 0.00000 0.00000 0.00000 0.00001 -0.00045 D49 -3.13850 -0.00000 -0.00000 -0.00000 -0.00001 -3.13851 D50 -3.13004 0.00000 0.00001 0.00001 0.00001 -3.13003 D51 0.01225 0.00000 0.00001 0.00001 0.00002 0.01227 D52 0.00407 0.00000 -0.00000 0.00000 -0.00000 0.00407 D53 -3.13683 0.00000 -0.00000 0.00000 0.00000 -3.13683 D54 -0.00233 -0.00000 -0.00000 -0.00000 -0.00001 -0.00234 D55 -3.14067 -0.00000 -0.00000 -0.00000 -0.00001 -3.14068 D56 3.13579 0.00000 0.00000 0.00000 0.00000 3.13580 D57 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D58 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D59 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D60 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D61 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D62 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00206 D63 3.13846 0.00000 -0.00000 0.00000 0.00000 3.13846 D64 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D65 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D66 -0.00491 -0.00000 -0.00000 -0.00000 -0.00000 -0.00492 D67 3.13597 -0.00000 -0.00000 -0.00000 -0.00000 3.13597 D68 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D69 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D70 3.12443 0.00000 0.00000 0.00000 0.00001 3.12444 D71 -0.01961 0.00000 0.00000 0.00001 0.00001 -0.01960 D72 -0.00369 -0.00000 0.00000 0.00000 0.00000 -0.00369 D73 3.13545 0.00000 0.00000 0.00000 0.00001 3.13546 D74 -3.12222 -0.00000 -0.00000 -0.00000 -0.00000 -3.12223 D75 0.03612 -0.00000 -0.00000 -0.00000 -0.00001 0.03611 D76 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D77 -3.11868 -0.00000 -0.00000 -0.00000 -0.00000 -3.11868 D78 -0.00121 0.00000 -0.00000 0.00000 -0.00000 -0.00121 D79 3.13960 0.00000 -0.00000 0.00000 -0.00000 3.13960 D80 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D81 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D82 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D83 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D84 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D85 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D86 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D87 3.13283 0.00000 0.00000 0.00000 0.00000 3.13284 D88 -3.13795 0.00000 0.00000 0.00000 0.00001 -3.13794 D89 -0.00388 0.00000 0.00000 0.00000 0.00001 -0.00387 D90 -0.00375 -0.00000 -0.00000 -0.00000 -0.00000 -0.00375 D91 3.12121 0.00000 0.00000 0.00000 0.00000 3.12121 D92 -3.13786 -0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D93 -0.01290 -0.00000 0.00000 -0.00000 0.00000 -0.01290 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000496 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-6.009253D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.545 -DE/DX = 0.0 ! ! R2 R(1,14) 1.5379 -DE/DX = 0.0 ! ! R3 R(1,25) 1.5332 -DE/DX = 0.0 ! ! R4 R(1,36) 1.4428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.524 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0914 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5179 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5155 -DE/DX = 0.0 ! ! R12 R(4,9) 1.2122 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0884 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0943 -DE/DX = 0.0 ! ! R15 R(5,8) 1.093 -DE/DX = 0.0 ! ! R16 R(14,15) 1.3947 -DE/DX = 0.0 ! ! R17 R(14,19) 1.4002 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3944 -DE/DX = 0.0 ! ! R19 R(15,24) 1.0816 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3878 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0837 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3932 -DE/DX = 0.0 ! ! R23 R(17,22) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3874 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0838 -DE/DX = 0.0 ! ! R26 R(19,20) 1.083 -DE/DX = 0.0 ! ! R27 R(25,26) 1.3939 -DE/DX = 0.0 ! ! R28 R(25,30) 1.3976 -DE/DX = 0.0 ! ! R29 R(26,27) 1.3935 -DE/DX = 0.0 ! ! R30 R(26,35) 1.0808 -DE/DX = 0.0 ! ! R31 R(27,28) 1.389 -DE/DX = 0.0 ! ! R32 R(27,34) 1.084 -DE/DX = 0.0 ! ! R33 R(28,29) 1.3923 -DE/DX = 0.0 ! ! R34 R(28,33) 1.0835 -DE/DX = 0.0 ! ! R35 R(29,30) 1.3889 -DE/DX = 0.0 ! ! R36 R(29,32) 1.0837 -DE/DX = 0.0 ! ! R37 R(30,31) 1.084 -DE/DX = 0.0 ! ! R38 R(36,37) 0.9642 -DE/DX = 0.0 ! ! A1 A(2,1,14) 112.6901 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.4325 -DE/DX = 0.0 ! ! A3 A(2,1,36) 108.5676 -DE/DX = 0.0 ! ! A4 A(14,1,25) 109.8284 -DE/DX = 0.0 ! ! A5 A(14,1,36) 108.3344 -DE/DX = 0.0 ! ! A6 A(25,1,36) 106.7822 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.539 -DE/DX = 0.0 ! ! A8 A(1,2,12) 108.8297 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.9693 -DE/DX = 0.0 ! ! A10 A(3,2,12) 108.9662 -DE/DX = 0.0 ! ! A11 A(3,2,13) 109.1011 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.1674 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6094 -DE/DX = 0.0 ! ! A14 A(2,3,10) 111.4144 -DE/DX = 0.0 ! ! A15 A(2,3,11) 110.4985 -DE/DX = 0.0 ! ! A16 A(4,3,10) 108.0863 -DE/DX = 0.0 ! ! A17 A(4,3,11) 107.7755 -DE/DX = 0.0 ! ! A18 A(10,3,11) 105.0303 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.2427 -DE/DX = 0.0 ! ! A20 A(3,4,9) 122.345 -DE/DX = 0.0 ! ! A21 A(5,4,9) 121.4118 -DE/DX = 0.0 ! ! A22 A(4,5,6) 109.9875 -DE/DX = 0.0 ! ! A23 A(4,5,7) 109.5432 -DE/DX = 0.0 ! ! A24 A(4,5,8) 110.9592 -DE/DX = 0.0 ! ! A25 A(6,5,7) 109.2554 -DE/DX = 0.0 ! ! A26 A(6,5,8) 110.1034 -DE/DX = 0.0 ! ! A27 A(7,5,8) 106.9293 -DE/DX = 0.0 ! ! A28 A(1,14,15) 123.45 -DE/DX = 0.0 ! ! A29 A(1,14,19) 118.2402 -DE/DX = 0.0 ! ! A30 A(15,14,19) 118.3083 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.7528 -DE/DX = 0.0 ! ! A32 A(14,15,24) 120.6168 -DE/DX = 0.0 ! ! A33 A(16,15,24) 118.63 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.3624 -DE/DX = 0.0 ! ! A35 A(15,16,23) 119.483 -DE/DX = 0.0 ! ! A36 A(17,16,23) 120.1543 -DE/DX = 0.0 ! ! A37 A(16,17,18) 119.3918 -DE/DX = 0.0 ! ! A38 A(16,17,22) 120.3141 -DE/DX = 0.0 ! ! A39 A(18,17,22) 120.2941 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.1837 -DE/DX = 0.0 ! ! A41 A(17,18,21) 120.0876 -DE/DX = 0.0 ! ! A42 A(19,18,21) 119.728 -DE/DX = 0.0 ! ! A43 A(14,19,18) 121.0003 -DE/DX = 0.0 ! ! A44 A(14,19,20) 119.1729 -DE/DX = 0.0 ! ! A45 A(18,19,20) 119.8268 -DE/DX = 0.0 ! ! A46 A(1,25,26) 121.6921 -DE/DX = 0.0 ! ! A47 A(1,25,30) 119.6986 -DE/DX = 0.0 ! ! A48 A(26,25,30) 118.6048 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.5417 -DE/DX = 0.0 ! ! A50 A(25,26,35) 119.3509 -DE/DX = 0.0 ! ! A51 A(27,26,35) 120.1073 -DE/DX = 0.0 ! ! A52 A(26,27,28) 120.4576 -DE/DX = 0.0 ! ! A53 A(26,27,34) 119.4932 -DE/DX = 0.0 ! ! A54 A(28,27,34) 120.0492 -DE/DX = 0.0 ! ! A55 A(27,28,29) 119.3459 -DE/DX = 0.0 ! ! A56 A(27,28,33) 120.3816 -DE/DX = 0.0 ! ! A57 A(29,28,33) 120.2719 -DE/DX = 0.0 ! ! A58 A(28,29,30) 120.1811 -DE/DX = 0.0 ! ! A59 A(28,29,32) 120.1348 -DE/DX = 0.0 ! ! A60 A(30,29,32) 119.6826 -DE/DX = 0.0 ! ! A61 A(25,30,29) 120.8679 -DE/DX = 0.0 ! ! A62 A(25,30,31) 119.9039 -DE/DX = 0.0 ! ! A63 A(29,30,31) 119.2213 -DE/DX = 0.0 ! ! A64 A(1,36,37) 107.5684 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -176.4539 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -54.9131 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 60.9943 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 60.3089 -DE/DX = 0.0 ! ! D5 D(25,1,2,12) -178.1503 -DE/DX = 0.0 ! ! D6 D(25,1,2,13) -62.2429 -DE/DX = 0.0 ! ! D7 D(36,1,2,3) -56.4463 -DE/DX = 0.0 ! ! D8 D(36,1,2,12) 65.0945 -DE/DX = 0.0 ! ! D9 D(36,1,2,13) -178.998 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) -8.2355 -DE/DX = 0.0 ! ! D11 D(2,1,14,19) 171.3119 -DE/DX = 0.0 ! ! D12 D(25,1,14,15) 115.3374 -DE/DX = 0.0 ! ! D13 D(25,1,14,19) -65.1151 -DE/DX = 0.0 ! ! D14 D(36,1,14,15) -128.3776 -DE/DX = 0.0 ! ! D15 D(36,1,14,19) 51.1699 -DE/DX = 0.0 ! ! D16 D(2,1,25,26) -113.8601 -DE/DX = 0.0 ! ! D17 D(2,1,25,30) 65.3596 -DE/DX = 0.0 ! ! D18 D(14,1,25,26) 121.2556 -DE/DX = 0.0 ! ! D19 D(14,1,25,30) -59.5247 -DE/DX = 0.0 ! ! D20 D(36,1,25,26) 3.9971 -DE/DX = 0.0 ! ! D21 D(36,1,25,30) -176.7833 -DE/DX = 0.0 ! ! D22 D(2,1,36,37) -76.2249 -DE/DX = 0.0 ! ! D23 D(14,1,36,37) 46.459 -DE/DX = 0.0 ! ! D24 D(25,1,36,37) 164.6998 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 174.8592 -DE/DX = 0.0 ! ! D26 D(1,2,3,10) -62.7731 -DE/DX = 0.0 ! ! D27 D(1,2,3,11) 53.587 -DE/DX = 0.0 ! ! D28 D(12,2,3,4) 53.3946 -DE/DX = 0.0 ! ! D29 D(12,2,3,10) 175.7623 -DE/DX = 0.0 ! ! D30 D(12,2,3,11) -67.8776 -DE/DX = 0.0 ! ! D31 D(13,2,3,4) -62.1109 -DE/DX = 0.0 ! ! D32 D(13,2,3,10) 60.2568 -DE/DX = 0.0 ! ! D33 D(13,2,3,11) 176.6169 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 175.3837 -DE/DX = 0.0 ! ! D35 D(2,3,4,9) -4.3685 -DE/DX = 0.0 ! ! D36 D(10,3,4,5) 51.195 -DE/DX = 0.0 ! ! D37 D(10,3,4,9) -128.5573 -DE/DX = 0.0 ! ! D38 D(11,3,4,5) -61.8334 -DE/DX = 0.0 ! ! D39 D(11,3,4,9) 118.4144 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 172.1623 -DE/DX = 0.0 ! ! D41 D(3,4,5,7) -67.7398 -DE/DX = 0.0 ! ! D42 D(3,4,5,8) 50.0905 -DE/DX = 0.0 ! ! D43 D(9,4,5,6) -8.0829 -DE/DX = 0.0 ! ! D44 D(9,4,5,7) 112.0149 -DE/DX = 0.0 ! ! D45 D(9,4,5,8) -130.1548 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 179.5212 -DE/DX = 0.0 ! ! D47 D(1,14,15,24) -0.2759 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) -0.0259 -DE/DX = 0.0 ! ! D49 D(19,14,15,24) -179.8231 -DE/DX = 0.0 ! ! D50 D(1,14,19,18) -179.3382 -DE/DX = 0.0 ! ! D51 D(1,14,19,20) 0.702 -DE/DX = 0.0 ! ! D52 D(15,14,19,18) 0.233 -DE/DX = 0.0 ! ! D53 D(15,14,19,20) -179.7269 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) -0.1334 -DE/DX = 0.0 ! ! D55 D(14,15,16,23) -179.9472 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) 179.6676 -DE/DX = 0.0 ! ! D57 D(24,15,16,23) -0.1461 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.0875 -DE/DX = 0.0 ! ! D59 D(15,16,17,22) -179.9427 -DE/DX = 0.0 ! ! D60 D(23,16,17,18) 179.9001 -DE/DX = 0.0 ! ! D61 D(23,16,17,22) -0.1302 -DE/DX = 0.0 ! ! D62 D(16,17,18,19) 0.1177 -DE/DX = 0.0 ! ! D63 D(16,17,18,21) 179.8207 -DE/DX = 0.0 ! ! D64 D(22,17,18,19) -179.852 -DE/DX = 0.0 ! ! D65 D(22,17,18,21) -0.1491 -DE/DX = 0.0 ! ! D66 D(17,18,19,14) -0.2815 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) 179.6781 -DE/DX = 0.0 ! ! D68 D(21,18,19,14) -179.9855 -DE/DX = 0.0 ! ! D69 D(21,18,19,20) -0.026 -DE/DX = 0.0 ! ! D70 D(1,25,26,27) 179.0167 -DE/DX = 0.0 ! ! D71 D(1,25,26,35) -1.1238 -DE/DX = 0.0 ! ! D72 D(30,25,26,27) -0.2113 -DE/DX = 0.0 ! ! D73 D(30,25,26,35) 179.6482 -DE/DX = 0.0 ! ! D74 D(1,25,30,29) -178.8903 -DE/DX = 0.0 ! ! D75 D(1,25,30,31) 2.0693 -DE/DX = 0.0 ! ! D76 D(26,25,30,29) 0.3535 -DE/DX = 0.0 ! ! D77 D(26,25,30,31) -178.687 -DE/DX = 0.0 ! ! D78 D(25,26,27,28) -0.0693 -DE/DX = 0.0 ! ! D79 D(25,26,27,34) 179.8858 -DE/DX = 0.0 ! ! D80 D(35,26,27,28) -179.9278 -DE/DX = 0.0 ! ! D81 D(35,26,27,34) 0.0273 -DE/DX = 0.0 ! ! D82 D(26,27,28,29) 0.2118 -DE/DX = 0.0 ! ! D83 D(26,27,28,33) 179.9319 -DE/DX = 0.0 ! ! D84 D(34,27,28,29) -179.743 -DE/DX = 0.0 ! ! D85 D(34,27,28,33) -0.0229 -DE/DX = 0.0 ! ! D86 D(27,28,29,30) -0.0708 -DE/DX = 0.0 ! ! D87 D(27,28,29,32) 179.4982 -DE/DX = 0.0 ! ! D88 D(33,28,29,30) -179.7912 -DE/DX = 0.0 ! ! D89 D(33,28,29,32) -0.2223 -DE/DX = 0.0 ! ! D90 D(28,29,30,25) -0.215 -DE/DX = 0.0 ! ! D91 D(28,29,30,31) 178.8319 -DE/DX = 0.0 ! ! D92 D(32,29,30,25) -179.7859 -DE/DX = 0.0 ! ! D93 D(32,29,30,31) -0.739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015321 0.021184 0.001890 2 6 0 0.004088 0.050180 1.546598 3 6 0 1.396757 0.046773 2.165570 4 6 0 1.391197 0.199712 3.675699 5 6 0 2.736928 0.095537 4.364734 6 1 0 2.637324 0.355782 5.416859 7 1 0 3.113080 -0.928599 4.280351 8 1 0 3.473143 0.745536 3.885020 9 8 0 0.372489 0.390050 4.304542 10 1 0 1.941884 -0.870667 1.918697 11 1 0 2.003483 0.858429 1.749456 12 1 0 -0.530056 0.943931 1.878750 13 1 0 -0.559807 -0.801408 1.931293 14 6 0 -1.395445 0.112819 -0.603441 15 6 0 -2.563542 0.044524 0.155489 16 6 0 -3.814982 0.143893 -0.451439 17 6 0 -3.916911 0.315659 -1.824805 18 6 0 -2.756825 0.386201 -2.593013 19 6 0 -1.512388 0.282918 -1.988303 20 1 0 -0.614435 0.333296 -2.591690 21 1 0 -2.823354 0.517262 -3.666770 22 1 0 -4.889725 0.393709 -2.295488 23 1 0 -4.709275 0.089010 0.158170 24 1 0 -2.516629 -0.083489 1.228482 25 6 0 0.717394 -1.244249 -0.504613 26 6 0 1.922582 -1.183590 -1.202364 27 6 0 2.550371 -2.350341 -1.634091 28 6 0 1.984593 -3.591938 -1.373959 29 6 0 0.779425 -3.660751 -0.680195 30 6 0 0.152493 -2.497485 -0.252573 31 1 0 -0.794809 -2.568131 0.269519 32 1 0 0.322526 -4.622307 -0.477389 33 1 0 2.473240 -4.498326 -1.711186 34 1 0 3.486200 -2.283295 -2.176938 35 1 0 2.367265 -0.220375 -1.408896 36 8 0 0.786820 1.144092 -0.473101 37 1 0 0.241429 1.933389 -0.377048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545021 0.000000 3 C 2.567203 1.524029 0.000000 4 C 3.927057 2.545486 1.517865 0.000000 5 C 5.142673 3.925858 2.575803 1.515458 0.000000 6 H 6.025674 4.691081 3.493620 2.146818 1.088401 7 H 5.366882 4.254085 2.892994 2.145593 1.094287 8 H 5.249755 4.241000 2.784989 2.162461 1.092995 9 O 4.333179 2.803120 2.396282 1.212203 2.383471 10 H 2.860279 2.177491 1.095356 2.129794 2.747497 11 H 2.776284 2.166102 1.095469 2.125844 2.821281 12 H 2.161365 1.092898 2.144707 2.733880 4.192025 13 H 2.174862 1.091408 2.145330 2.802073 4.194593 14 C 1.537882 2.566181 3.932960 5.107246 6.462164 15 C 2.583538 2.920265 4.441216 5.296785 6.768703 16 C 3.858987 4.311176 5.832700 6.643846 8.131752 17 C 4.345800 5.177941 6.650598 7.644933 9.090238 18 C 3.814650 4.987177 6.325470 7.519150 8.869953 19 C 2.522552 3.853492 5.076766 6.365427 7.645449 20 H 2.687129 4.193823 5.172863 6.581836 7.725283 21 H 4.665108 5.949101 7.214353 8.472021 9.777507 22 H 5.429198 6.231296 7.716298 8.668488 10.129822 23 H 4.727666 4.913760 6.427680 7.042800 8.552261 24 H 2.815359 2.544225 4.026126 4.619543 6.121110 25 C 1.533223 2.528205 3.042720 4.473706 5.439125 26 C 2.557217 3.572059 3.623984 5.098176 5.769914 27 C 3.837584 4.728937 4.638362 6.003360 6.480974 28 C 4.338853 5.071200 5.110189 6.342537 6.862658 29 C 3.821746 4.396677 4.714362 5.852457 6.587323 30 C 2.535205 3.122442 3.724091 4.923473 5.892588 31 H 2.726259 3.020716 3.903292 4.903228 6.028190 32 H 4.678257 5.101966 5.471700 6.453066 7.178687 33 H 5.422358 6.115453 6.070088 7.229171 7.621674 34 H 4.701587 5.606686 5.352789 6.693857 7.000980 35 H 2.753236 3.793778 3.713497 5.194448 5.794071 36 O 1.442828 2.426623 2.922108 4.297635 5.320436 37 H 1.962459 2.702448 3.370313 4.555476 5.664779 6 7 8 9 10 6 H 0.000000 7 H 1.779784 0.000000 8 H 1.788025 1.757459 0.000000 9 O 2.523470 3.041424 3.149035 0.000000 10 H 3.771598 2.636753 2.970403 3.121644 0.000000 11 H 3.755563 3.290913 2.594857 3.067243 1.738451 12 H 4.785022 4.748315 4.482197 2.646855 3.066733 13 H 4.869282 4.361691 4.740757 2.814438 2.502682 14 C 7.250260 6.727761 6.652050 5.224054 4.297230 15 C 7.404587 7.084172 7.130385 5.094537 4.923956 16 C 8.724338 8.458021 8.501978 6.341519 6.307804 17 C 9.767359 9.393715 9.348786 7.481536 7.053131 18 C 9.656905 9.133872 8.994807 7.574225 6.634238 19 C 8.488926 7.884083 7.717867 6.569942 5.341106 20 H 8.643570 7.919072 7.669812 6.966725 5.322395 21 H 10.599877 10.024395 9.835015 8.589028 7.472034 22 H 10.776743 10.441984 10.404808 8.441049 8.125816 23 H 9.038667 8.900402 9.015122 6.565620 6.946824 24 H 6.655726 6.459236 6.604684 4.246574 4.579780 25 C 6.427291 5.360487 5.551782 5.090959 2.740688 26 C 6.833348 5.616269 5.657495 5.933392 3.136769 27 C 7.552918 6.108897 6.395042 6.893495 3.896408 28 C 7.881990 6.351226 6.977559 7.120427 4.271852 29 C 7.533817 6.125162 6.892944 6.436007 3.986241 30 C 6.816010 5.636832 6.218005 5.399404 3.250057 31 H 6.842800 5.834932 6.501358 5.137590 3.618102 32 H 8.054926 6.638280 7.600707 6.927704 4.736913 33 H 8.625446 7.003632 7.734043 8.031087 5.159292 34 H 8.084001 6.608403 6.776527 7.671476 4.599419 35 H 6.855350 5.781467 5.493770 6.082362 3.417120 36 O 6.223940 5.683559 5.135017 4.854495 3.333785 37 H 6.465177 6.174846 5.479069 4.931162 4.003089 11 12 13 14 15 11 H 0.000000 12 H 2.538276 0.000000 13 H 3.059180 1.746383 0.000000 14 C 4.200567 2.756976 2.821166 0.000000 15 C 4.905190 2.813117 2.807852 1.394665 0.000000 16 C 6.261712 4.106164 4.143328 2.424506 1.394395 17 C 6.936930 5.057848 5.160063 2.809033 2.413852 18 C 6.460694 5.026552 5.167848 2.426209 2.776394 19 C 5.163662 4.044257 4.176890 1.400162 2.399500 20 H 5.096549 4.512740 4.663466 2.147491 3.380739 21 H 7.262937 6.016149 6.180683 3.403892 3.860135 22 H 8.005863 6.060835 6.167833 3.892546 3.397108 23 H 6.941565 4.599691 4.599445 3.400308 2.146196 24 H 4.646507 2.329144 2.199659 2.156741 1.081620 25 C 3.340076 3.467662 2.785855 2.513063 3.586253 26 C 3.590213 4.476052 4.015984 3.612297 4.845342 27 C 4.695071 5.716757 4.978391 4.764332 5.923688 28 C 5.437081 6.121901 5.018538 5.073812 6.020680 29 C 5.274895 5.428263 4.097470 4.356120 5.059927 30 C 4.323939 4.105089 2.855403 3.054981 3.742349 31 H 4.664972 3.872247 2.436808 2.882762 3.157117 32 H 6.150034 6.104202 4.602122 5.038722 5.523515 33 H 6.394649 7.178132 6.011175 6.120169 7.034993 34 H 5.242657 6.556973 5.953463 5.661069 6.889001 35 H 3.357282 4.534169 4.479087 3.862351 5.179800 36 O 2.549829 2.702856 3.373350 2.417187 3.581774 37 H 2.963510 2.581248 3.667361 2.458676 3.423342 16 17 18 19 20 16 C 0.000000 17 C 1.387813 0.000000 18 C 2.400988 1.393169 0.000000 19 C 2.771862 2.410297 1.387431 0.000000 20 H 3.854873 3.390394 2.143044 1.083020 0.000000 21 H 3.385421 2.151591 1.083770 2.142615 2.463527 22 H 2.148952 1.083513 2.153564 3.393087 4.285964 23 H 1.083695 2.147416 3.386648 3.855520 4.938534 24 H 2.135313 3.382701 3.857736 3.389758 4.287862 25 C 4.740485 5.064879 4.369209 3.083100 2.935695 26 C 5.936813 6.060929 5.127866 3.816722 3.266133 27 C 6.938126 6.997833 6.047688 4.854435 4.258510 28 C 6.960068 7.092272 6.308148 5.255550 4.862641 29 C 5.969608 6.259197 5.704539 4.745112 4.642098 30 C 4.770460 5.190929 4.717779 3.676307 3.751395 31 H 4.122657 4.738139 4.557596 3.706908 4.078888 32 H 6.311600 6.646191 6.248473 5.450779 5.468652 33 H 7.917000 8.001337 7.210396 6.230755 5.801171 34 H 7.885166 7.853955 6.802551 5.622003 4.881985 35 H 6.266545 6.320694 5.293993 3.954835 3.255163 36 O 4.709294 4.963718 4.198315 2.885103 2.666332 37 H 4.434219 4.690932 4.036560 2.897598 2.863117 21 22 23 24 25 21 H 0.000000 22 H 2.483056 0.000000 23 H 4.286054 2.479080 0.000000 24 H 4.941505 4.275239 2.446022 0.000000 25 C 5.063502 6.109821 5.627219 3.848361 0.000000 26 C 5.611605 7.077451 6.888548 5.179365 1.393921 27 C 6.421204 7.957530 7.865437 6.245593 2.420531 28 C 6.727471 7.999427 7.791320 6.272392 2.805922 29 C 6.273392 7.154515 6.699955 5.225306 2.423667 30 C 5.440690 6.160882 5.522270 3.891672 1.397583 31 H 5.397130 5.667459 4.732425 3.171391 2.153764 32 H 6.817908 7.458783 6.922388 5.618866 3.401166 33 H 7.552108 8.859269 8.725059 7.282253 3.889451 34 H 7.062096 8.794118 8.845698 7.243616 3.397436 35 H 5.708294 7.336691 7.254573 5.552199 2.141990 36 O 4.860638 6.008938 5.631942 3.913453 2.389558 37 H 4.713871 5.690322 5.310148 3.775236 3.215618 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.415250 1.389006 0.000000 29 C 2.777733 2.400696 1.392290 0.000000 30 C 2.400341 2.771292 2.410792 1.388917 0.000000 31 H 3.386386 3.855048 3.387369 2.138688 1.083952 32 H 3.861417 3.385718 2.151270 1.083732 2.143436 33 H 3.398470 2.150751 1.083530 2.152552 3.393638 34 H 2.145704 1.083952 2.147591 3.385891 3.855211 35 H 1.080824 2.149651 3.393390 3.858553 3.380463 36 O 2.690704 4.082778 4.967513 4.809310 3.702984 37 H 3.636341 5.026103 5.878919 5.628121 4.433514 31 32 33 34 35 31 H 0.000000 32 H 2.454779 0.000000 33 H 4.281236 2.482579 0.000000 34 H 4.938959 4.285823 2.479793 0.000000 35 H 4.281092 4.942233 4.289927 2.469320 0.000000 36 O 4.102882 5.785062 6.017786 4.683662 2.288075 37 H 4.664281 6.556965 6.937424 5.616810 3.197277 36 37 36 O 0.000000 37 H 0.964192 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174646 -0.226689 0.549889 2 6 0 0.946240 -1.093446 -0.066095 3 6 0 2.348112 -0.652108 0.337191 4 6 0 3.443906 -1.574404 -0.165322 5 6 0 4.868002 -1.134395 0.108462 6 1 0 5.561648 -1.926535 -0.167195 7 1 0 5.093061 -0.237731 -0.477035 8 1 0 4.999772 -0.868928 1.160509 9 8 0 3.203704 -2.604593 -0.757311 10 1 0 2.566374 0.360641 -0.018486 11 1 0 2.433330 -0.594702 1.427831 12 1 0 0.798518 -2.131751 0.241359 13 1 0 0.868427 -1.084845 -1.154691 14 6 0 -1.581496 -0.740767 0.201209 15 6 0 -1.820736 -1.763372 -0.716469 16 6 0 -3.120390 -2.192558 -0.982995 17 6 0 -4.199084 -1.607978 -0.334372 18 6 0 -3.972155 -0.586187 0.585066 19 6 0 -2.678780 -0.157247 0.846133 20 1 0 -2.509409 0.641082 1.558114 21 1 0 -4.806457 -0.119770 1.095902 22 1 0 -5.208585 -1.942719 -0.541388 23 1 0 -3.282583 -2.989420 -1.699305 24 1 0 -1.000453 -2.242219 -1.233908 25 6 0 -0.028918 1.232933 0.103747 26 6 0 0.280559 2.247642 1.007962 27 6 0 0.427401 3.563306 0.572897 28 6 0 0.268800 3.882831 -0.769521 29 6 0 -0.043336 2.875411 -1.678447 30 6 0 -0.192492 1.564645 -1.244009 31 1 0 -0.454335 0.795806 -1.961837 32 1 0 -0.177948 3.111686 -2.727509 33 1 0 0.382176 4.906436 -1.106296 34 1 0 0.666356 4.339316 1.290993 35 1 0 0.404070 2.005546 2.054058 36 8 0 -0.029401 -0.240042 1.985325 37 1 0 -0.354313 -1.090509 2.302824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343789 0.2911448 0.2060126 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13434 -19.11487 -10.26332 -10.25035 -10.18895 Alpha occ. eigenvalues -- -10.18605 -10.18008 -10.17948 -10.17912 -10.17858 Alpha occ. eigenvalues -- -10.17846 -10.17718 -10.17704 -10.17612 -10.17591 Alpha occ. eigenvalues -- -10.17570 -10.17557 -10.17497 -10.17211 -1.04918 Alpha occ. eigenvalues -- -1.03897 -0.87137 -0.86164 -0.81166 -0.77963 Alpha occ. eigenvalues -- -0.75630 -0.75289 -0.75069 -0.74389 -0.68946 Alpha occ. eigenvalues -- -0.64071 -0.61683 -0.60834 -0.60599 -0.57608 Alpha occ. eigenvalues -- -0.54431 -0.52464 -0.52322 -0.50138 -0.48312 Alpha occ. eigenvalues -- -0.48137 -0.46543 -0.46050 -0.45296 -0.45130 Alpha occ. eigenvalues -- -0.44443 -0.43822 -0.42893 -0.42795 -0.42499 Alpha occ. eigenvalues -- -0.42112 -0.39535 -0.38035 -0.37926 -0.37071 Alpha occ. eigenvalues -- -0.36921 -0.36768 -0.35873 -0.35340 -0.35014 Alpha occ. eigenvalues -- -0.34478 -0.32643 -0.30008 -0.26397 -0.26241 Alpha occ. eigenvalues -- -0.25988 -0.25574 -0.24729 Alpha virt. eigenvalues -- -0.02843 -0.02377 -0.02280 -0.01791 -0.01038 Alpha virt. eigenvalues -- -0.00551 0.00526 0.00881 0.01485 0.01751 Alpha virt. eigenvalues -- 0.02811 0.03274 0.03728 0.04024 0.04575 Alpha virt. eigenvalues -- 0.04741 0.05248 0.05460 0.06261 0.06697 Alpha virt. eigenvalues -- 0.07002 0.07388 0.07420 0.08431 0.08850 Alpha virt. eigenvalues -- 0.09429 0.09500 0.10012 0.10426 0.10589 Alpha virt. eigenvalues -- 0.11040 0.11336 0.11905 0.11918 0.12641 Alpha virt. eigenvalues -- 0.12940 0.13696 0.14033 0.14354 0.14437 Alpha virt. eigenvalues -- 0.14765 0.15093 0.15398 0.15598 0.15980 Alpha virt. eigenvalues -- 0.16136 0.16548 0.16710 0.17234 0.17904 Alpha virt. eigenvalues -- 0.17984 0.18321 0.18561 0.18900 0.19014 Alpha virt. eigenvalues -- 0.19458 0.19638 0.20013 0.20351 0.20450 Alpha virt. eigenvalues -- 0.20884 0.20975 0.21294 0.21591 0.22061 Alpha virt. eigenvalues -- 0.22275 0.22609 0.22778 0.23141 0.23300 Alpha virt. eigenvalues -- 0.23438 0.23611 0.24087 0.24394 0.25160 Alpha virt. eigenvalues -- 0.25778 0.25971 0.26167 0.26396 0.26607 Alpha virt. eigenvalues -- 0.26723 0.27027 0.27527 0.28061 0.28267 Alpha virt. eigenvalues -- 0.28984 0.29441 0.30217 0.30371 0.30639 Alpha virt. eigenvalues -- 0.31218 0.31817 0.32013 0.32366 0.32522 Alpha virt. eigenvalues -- 0.32958 0.33529 0.33872 0.34077 0.34782 Alpha virt. eigenvalues -- 0.35744 0.36498 0.36768 0.37230 0.37948 Alpha virt. eigenvalues -- 0.38845 0.39032 0.39871 0.41436 0.41872 Alpha virt. eigenvalues -- 0.43117 0.43932 0.44388 0.44933 0.45759 Alpha virt. eigenvalues -- 0.46391 0.47394 0.47780 0.49170 0.50149 Alpha virt. eigenvalues -- 0.50673 0.50776 0.51196 0.51378 0.51689 Alpha virt. eigenvalues -- 0.52011 0.52497 0.53136 0.53670 0.53830 Alpha virt. eigenvalues -- 0.54573 0.54694 0.55662 0.56033 0.56722 Alpha virt. eigenvalues -- 0.57425 0.57635 0.58710 0.58966 0.59750 Alpha virt. eigenvalues -- 0.60059 0.60495 0.61117 0.61617 0.62070 Alpha virt. eigenvalues -- 0.62742 0.63086 0.63541 0.64306 0.64513 Alpha virt. eigenvalues -- 0.64600 0.65022 0.65107 0.65679 0.66272 Alpha virt. eigenvalues -- 0.66543 0.66981 0.67188 0.67281 0.68456 Alpha virt. eigenvalues -- 0.69127 0.69748 0.70080 0.70845 0.70950 Alpha virt. eigenvalues -- 0.71717 0.71985 0.72144 0.72670 0.73288 Alpha virt. eigenvalues -- 0.73576 0.74482 0.74862 0.75546 0.76472 Alpha virt. eigenvalues -- 0.76562 0.76758 0.77448 0.78070 0.78838 Alpha virt. eigenvalues -- 0.79132 0.79524 0.80191 0.80598 0.80960 Alpha virt. eigenvalues -- 0.81305 0.81444 0.81654 0.82358 0.82803 Alpha virt. eigenvalues -- 0.83485 0.83878 0.84348 0.85301 0.85654 Alpha virt. eigenvalues -- 0.86225 0.86549 0.88160 0.88439 0.88741 Alpha virt. eigenvalues -- 0.90508 0.92257 0.93013 0.94331 0.95580 Alpha virt. eigenvalues -- 0.96294 0.97900 0.98694 0.99752 1.00228 Alpha virt. eigenvalues -- 1.01090 1.01975 1.02752 1.03162 1.04089 Alpha virt. eigenvalues -- 1.05098 1.05935 1.07559 1.08180 1.09218 Alpha virt. eigenvalues -- 1.09990 1.10930 1.11787 1.12314 1.13211 Alpha virt. eigenvalues -- 1.14232 1.15376 1.16415 1.17646 1.18004 Alpha virt. eigenvalues -- 1.19029 1.20062 1.20907 1.22315 1.22385 Alpha virt. eigenvalues -- 1.23427 1.24104 1.24266 1.25108 1.25807 Alpha virt. eigenvalues -- 1.26581 1.27053 1.27769 1.28183 1.29008 Alpha virt. eigenvalues -- 1.29750 1.30723 1.31334 1.32233 1.32375 Alpha virt. eigenvalues -- 1.34130 1.34910 1.35272 1.35714 1.36314 Alpha virt. eigenvalues -- 1.36698 1.37052 1.37438 1.38041 1.39190 Alpha virt. eigenvalues -- 1.40551 1.41585 1.42744 1.43995 1.44176 Alpha virt. eigenvalues -- 1.45518 1.46582 1.48045 1.48659 1.49609 Alpha virt. eigenvalues -- 1.50143 1.51361 1.53496 1.54360 1.54924 Alpha virt. eigenvalues -- 1.55866 1.56410 1.57103 1.57993 1.58516 Alpha virt. eigenvalues -- 1.59586 1.60853 1.61988 1.62573 1.63095 Alpha virt. eigenvalues -- 1.65016 1.65179 1.65439 1.67598 1.68150 Alpha virt. eigenvalues -- 1.69477 1.70164 1.71794 1.72895 1.78043 Alpha virt. eigenvalues -- 1.78228 1.79020 1.79779 1.80194 1.80558 Alpha virt. eigenvalues -- 1.81795 1.82955 1.84256 1.85936 1.87294 Alpha virt. eigenvalues -- 1.91515 1.92125 1.92552 1.95107 1.95676 Alpha virt. eigenvalues -- 1.97537 1.98669 2.00335 2.00966 2.01607 Alpha virt. eigenvalues -- 2.02533 2.06492 2.11883 2.12927 2.15715 Alpha virt. eigenvalues -- 2.16718 2.17200 2.19670 2.20337 2.21840 Alpha virt. eigenvalues -- 2.23859 2.24492 2.25524 2.26107 2.28107 Alpha virt. eigenvalues -- 2.30831 2.31907 2.33453 2.35108 2.35660 Alpha virt. eigenvalues -- 2.36318 2.36458 2.36646 2.39068 2.41922 Alpha virt. eigenvalues -- 2.43253 2.45482 2.46835 2.48226 2.50740 Alpha virt. eigenvalues -- 2.53162 2.56397 2.60048 2.61067 2.61698 Alpha virt. eigenvalues -- 2.62002 2.64752 2.66395 2.66810 2.67159 Alpha virt. eigenvalues -- 2.67933 2.68445 2.69543 2.72779 2.73441 Alpha virt. eigenvalues -- 2.74858 2.75442 2.75979 2.76450 2.77224 Alpha virt. eigenvalues -- 2.77600 2.78842 2.82064 2.83326 2.84279 Alpha virt. eigenvalues -- 2.84617 2.84974 2.85820 2.85938 2.88446 Alpha virt. eigenvalues -- 2.89544 2.90915 2.91838 2.93768 2.94323 Alpha virt. eigenvalues -- 2.94991 2.96475 2.97970 2.98800 2.99484 Alpha virt. eigenvalues -- 3.02228 3.03024 3.04755 3.06913 3.07588 Alpha virt. eigenvalues -- 3.08671 3.11503 3.12409 3.13713 3.14191 Alpha virt. eigenvalues -- 3.14712 3.15736 3.18042 3.18757 3.19733 Alpha virt. eigenvalues -- 3.21431 3.22275 3.22927 3.23969 3.25696 Alpha virt. eigenvalues -- 3.27562 3.28972 3.30109 3.30378 3.30587 Alpha virt. eigenvalues -- 3.31167 3.32507 3.33001 3.33352 3.34590 Alpha virt. eigenvalues -- 3.35364 3.35753 3.36066 3.36416 3.39226 Alpha virt. eigenvalues -- 3.40354 3.40749 3.41464 3.43492 3.44269 Alpha virt. eigenvalues -- 3.44851 3.45665 3.47562 3.47816 3.49360 Alpha virt. eigenvalues -- 3.50787 3.51486 3.52196 3.53233 3.53758 Alpha virt. eigenvalues -- 3.54759 3.55193 3.56194 3.58031 3.58468 Alpha virt. eigenvalues -- 3.58937 3.59452 3.60391 3.60456 3.60980 Alpha virt. eigenvalues -- 3.61248 3.63028 3.63552 3.65440 3.66095 Alpha virt. eigenvalues -- 3.67077 3.67785 3.69275 3.70719 3.72416 Alpha virt. eigenvalues -- 3.72949 3.73434 3.74555 3.75902 3.76400 Alpha virt. eigenvalues -- 3.77068 3.77595 3.78250 3.79839 3.80890 Alpha virt. eigenvalues -- 3.82221 3.83069 3.83742 3.84805 3.85219 Alpha virt. eigenvalues -- 3.86056 3.88086 3.89493 3.90757 3.91738 Alpha virt. eigenvalues -- 3.92776 3.93412 3.93791 3.95155 3.95956 Alpha virt. eigenvalues -- 3.96566 3.97034 3.99362 3.99939 4.01938 Alpha virt. eigenvalues -- 4.05298 4.06976 4.09035 4.10931 4.15161 Alpha virt. eigenvalues -- 4.18428 4.19037 4.19904 4.24557 4.24937 Alpha virt. eigenvalues -- 4.27871 4.28025 4.30040 4.36935 4.43584 Alpha virt. eigenvalues -- 4.47709 4.54395 4.54720 4.55941 4.61014 Alpha virt. eigenvalues -- 4.63369 4.67014 4.68714 4.84316 4.84533 Alpha virt. eigenvalues -- 4.87977 4.94226 5.09832 5.22053 5.30177 Alpha virt. eigenvalues -- 5.30805 5.36083 5.56539 5.86318 6.00029 Alpha virt. eigenvalues -- 6.83499 6.88169 6.93891 7.07038 7.08492 Alpha virt. eigenvalues -- 7.11845 7.22739 7.23793 7.26534 7.41021 Alpha virt. eigenvalues -- 23.70591 23.72634 23.89439 23.92730 23.98484 Alpha virt. eigenvalues -- 24.00886 24.01379 24.03898 24.05459 24.08194 Alpha virt. eigenvalues -- 24.09279 24.12232 24.13885 24.14801 24.15396 Alpha virt. eigenvalues -- 24.19268 24.23275 50.00898 50.09391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.092049 1.096370 -0.212809 -0.386896 -0.104198 -0.000250 2 C 1.096370 9.052563 -0.550922 0.493616 -0.050453 0.000329 3 C -0.212809 -0.550922 7.979491 -0.018985 -0.089571 0.001860 4 C -0.386896 0.493616 -0.018985 5.787125 0.097566 -0.070053 5 C -0.104198 -0.050453 -0.089571 0.097566 5.578466 0.448948 6 H -0.000250 0.000329 0.001860 -0.070053 0.448948 0.518210 7 H 0.007384 -0.008852 0.022592 -0.029457 0.373078 -0.022725 8 H 0.004746 0.001103 0.026396 -0.040523 0.370570 -0.024734 9 O -0.000112 -0.079665 0.012254 0.324761 -0.053905 0.004927 10 H 0.028196 -0.069520 0.517531 -0.070453 0.030170 0.000078 11 H 0.020772 -0.047941 0.354662 -0.049872 -0.018870 -0.000179 12 H -0.036602 0.513193 -0.141549 0.004905 0.004555 -0.000011 13 H -0.045833 0.397001 -0.047038 -0.006354 0.004099 -0.000020 14 C 1.689959 -0.727697 -0.180266 -0.158363 -0.018209 -0.000026 15 C -0.679647 -0.138009 -0.471976 -0.013542 0.011523 -0.000057 16 C -0.053120 -0.280948 0.110002 -0.010977 0.003058 -0.000005 17 C -0.513705 -0.238045 -0.075620 -0.003315 0.000002 -0.000000 18 C -0.831870 -0.277998 -0.098199 -0.013674 -0.001779 0.000001 19 C -1.197122 -1.075680 -0.597639 -0.076868 -0.010892 0.000016 20 H -0.030035 -0.005060 -0.002459 -0.000026 -0.000017 0.000000 21 H 0.000909 -0.000057 0.000025 0.000003 -0.000000 0.000000 22 H 0.001236 0.000447 -0.000022 0.000004 0.000000 0.000000 23 H 0.001636 -0.001203 -0.000328 -0.000072 -0.000005 -0.000000 24 H -0.020568 -0.005786 -0.005084 0.000191 -0.000211 0.000000 25 C -3.051566 -1.341924 -0.434335 -0.091501 -0.002024 -0.000099 26 C -1.591960 -1.205782 0.092761 -0.143566 -0.002592 0.000005 27 C -0.330407 -0.023652 -0.100713 -0.003449 -0.001971 0.000024 28 C -0.287690 -0.086009 0.051699 -0.005197 0.001544 -0.000021 29 C 0.599181 0.251005 0.042077 0.031401 0.002327 -0.000004 30 C 1.038536 0.779656 0.269751 0.081828 0.014928 -0.000303 31 H 0.020470 -0.009616 0.005774 0.000198 0.000363 0.000000 32 H -0.001119 0.000181 -0.001264 -0.000002 -0.000023 -0.000000 33 H -0.000346 -0.000044 -0.000228 -0.000048 -0.000002 0.000000 34 H 0.003440 -0.000371 -0.000001 0.000034 0.000000 -0.000000 35 H 0.016301 -0.008208 -0.001896 -0.001626 -0.000016 0.000000 36 O -0.429385 -0.082791 0.093674 -0.001497 0.007223 -0.000004 37 H 0.114818 0.075819 -0.024291 0.002225 -0.000041 -0.000000 7 8 9 10 11 12 1 C 0.007384 0.004746 -0.000112 0.028196 0.020772 -0.036602 2 C -0.008852 0.001103 -0.079665 -0.069520 -0.047941 0.513193 3 C 0.022592 0.026396 0.012254 0.517531 0.354662 -0.141549 4 C -0.029457 -0.040523 0.324761 -0.070453 -0.049872 0.004905 5 C 0.373078 0.370570 -0.053905 0.030170 -0.018870 0.004555 6 H -0.022725 -0.024734 0.004927 0.000078 -0.000179 -0.000011 7 H 0.545873 -0.029546 0.001028 0.000946 0.000247 -0.000027 8 H -0.029546 0.554049 0.003201 -0.000211 0.001755 -0.000033 9 O 0.001028 0.003201 8.174965 0.000710 -0.002115 0.005518 10 H 0.000946 -0.000211 0.000710 0.563344 -0.038821 0.007802 11 H 0.000247 0.001755 -0.002115 -0.038821 0.553920 -0.004892 12 H -0.000027 -0.000033 0.005518 0.007802 -0.004892 0.553902 13 H 0.000045 -0.000042 0.009362 -0.006880 0.007630 -0.037141 14 C 0.000682 -0.000071 0.003098 0.006134 -0.005520 0.002872 15 C -0.000193 -0.000161 0.019015 -0.008776 0.004439 0.034561 16 C -0.000007 -0.000006 0.004459 -0.000705 0.000265 -0.008816 17 C -0.000001 -0.000001 0.000396 -0.000219 0.000205 0.002209 18 C 0.000003 0.000004 -0.000523 0.000269 0.000644 -0.004713 19 C 0.000006 0.000064 -0.000932 -0.004989 0.010788 -0.004066 20 H 0.000000 0.000000 -0.000000 0.000004 0.000019 0.000015 21 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 23 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000044 24 H 0.000000 -0.000000 -0.000102 0.000008 -0.000020 -0.002787 25 C -0.004421 0.001419 0.019874 -0.108115 0.046956 -0.030805 26 C -0.000879 0.000430 0.000953 -0.040284 0.044704 -0.019846 27 C -0.000842 0.000110 -0.000069 -0.019859 0.012518 0.001414 28 C 0.000217 0.000048 -0.000067 -0.001342 0.000665 0.000225 29 C 0.000222 -0.000123 -0.001471 0.008182 -0.003966 -0.004493 30 C 0.003507 -0.000200 -0.006078 0.066518 -0.041036 0.036917 31 H -0.000001 -0.000001 0.000135 -0.000220 0.000010 -0.000300 32 H 0.000000 -0.000000 -0.000001 -0.000014 0.000000 -0.000001 33 H -0.000000 -0.000000 -0.000000 0.000001 0.000000 0.000000 34 H 0.000000 -0.000000 0.000000 -0.000017 -0.000000 -0.000001 35 H -0.000003 -0.000000 -0.000007 -0.000514 -0.000015 -0.000129 36 O -0.000009 -0.000117 0.000928 -0.001989 -0.000086 -0.019336 37 H -0.000002 0.000001 0.000215 0.000547 -0.001508 0.001709 13 14 15 16 17 18 1 C -0.045833 1.689959 -0.679647 -0.053120 -0.513705 -0.831870 2 C 0.397001 -0.727697 -0.138009 -0.280948 -0.238045 -0.277998 3 C -0.047038 -0.180266 -0.471976 0.110002 -0.075620 -0.098199 4 C -0.006354 -0.158363 -0.013542 -0.010977 -0.003315 -0.013674 5 C 0.004099 -0.018209 0.011523 0.003058 0.000002 -0.001779 6 H -0.000020 -0.000026 -0.000057 -0.000005 -0.000000 0.000001 7 H 0.000045 0.000682 -0.000193 -0.000007 -0.000001 0.000003 8 H -0.000042 -0.000071 -0.000161 -0.000006 -0.000001 0.000004 9 O 0.009362 0.003098 0.019015 0.004459 0.000396 -0.000523 10 H -0.006880 0.006134 -0.008776 -0.000705 -0.000219 0.000269 11 H 0.007630 -0.005520 0.004439 0.000265 0.000205 0.000644 12 H -0.037141 0.002872 0.034561 -0.008816 0.002209 -0.004713 13 H 0.566494 -0.053477 -0.009130 0.007204 -0.000493 -0.001571 14 C -0.053477 8.059402 -0.042623 -0.384950 -0.820423 -0.502087 15 C -0.009130 -0.042623 6.456413 0.137906 0.232522 -0.190285 16 C 0.007204 -0.384950 0.137906 5.738668 0.573422 -0.162400 17 C -0.000493 -0.820423 0.232522 0.573422 5.811585 0.873825 18 C -0.001571 -0.502087 -0.190285 -0.162400 0.873825 7.448543 19 C 0.003086 0.466290 0.214740 -0.084796 -0.141850 -0.129036 20 H 0.000076 -0.032797 0.016260 0.004725 0.015431 -0.092902 21 H -0.000001 0.014563 0.000112 0.013258 -0.061157 0.424668 22 H -0.000001 0.004321 0.007061 -0.047240 0.422115 -0.058048 23 H 0.000027 0.017766 -0.007092 0.379077 -0.065431 0.014041 24 H -0.000122 -0.030373 0.401656 -0.033795 0.020091 0.010600 25 C 0.069911 -2.536443 0.199633 0.448765 0.066174 -0.265528 26 C 0.035773 -0.736611 -0.087716 0.116842 0.039116 0.257270 27 C 0.004110 -0.214065 0.057568 0.015133 0.005486 -0.043218 28 C -0.000429 0.017461 0.012261 0.003625 -0.002219 -0.007815 29 C 0.020876 0.159218 -0.040072 -0.017756 -0.005286 0.040628 30 C -0.057442 1.394412 0.198802 -0.204260 -0.020380 -0.114605 31 H 0.000964 0.017187 -0.021615 -0.004088 -0.003475 0.008012 32 H -0.000011 0.000764 0.000801 0.000064 0.000066 -0.000294 33 H 0.000001 0.000524 0.000153 -0.000002 0.000007 -0.000133 34 H -0.000001 -0.000191 -0.000243 -0.000003 -0.000014 0.000187 35 H -0.000009 0.020571 -0.000416 0.000160 -0.000280 -0.001766 36 O 0.013894 -0.228654 0.061343 0.016269 0.022044 0.090115 37 H -0.000876 0.076856 -0.023613 -0.019323 0.001997 0.025654 19 20 21 22 23 24 1 C -1.197122 -0.030035 0.000909 0.001236 0.001636 -0.020568 2 C -1.075680 -0.005060 -0.000057 0.000447 -0.001203 -0.005786 3 C -0.597639 -0.002459 0.000025 -0.000022 -0.000328 -0.005084 4 C -0.076868 -0.000026 0.000003 0.000004 -0.000072 0.000191 5 C -0.010892 -0.000017 -0.000000 0.000000 -0.000005 -0.000211 6 H 0.000016 0.000000 0.000000 0.000000 -0.000000 0.000000 7 H 0.000006 0.000000 -0.000000 0.000000 0.000000 0.000000 8 H 0.000064 0.000000 0.000000 0.000000 0.000000 -0.000000 9 O -0.000932 -0.000000 -0.000000 0.000000 -0.000001 -0.000102 10 H -0.004989 0.000004 -0.000000 0.000000 0.000000 0.000008 11 H 0.010788 0.000019 -0.000000 -0.000000 0.000000 -0.000020 12 H -0.004066 0.000015 -0.000000 -0.000001 0.000044 -0.002787 13 H 0.003086 0.000076 -0.000001 -0.000001 0.000027 -0.000122 14 C 0.466290 -0.032797 0.014563 0.004321 0.017766 -0.030373 15 C 0.214740 0.016260 0.000112 0.007061 -0.007092 0.401656 16 C -0.084796 0.004725 0.013258 -0.047240 0.379077 -0.033795 17 C -0.141850 0.015431 -0.061157 0.422115 -0.065431 0.020091 18 C -0.129036 -0.092902 0.424668 -0.058048 0.014041 0.010600 19 C 7.527169 0.431117 -0.053905 0.007239 -0.000656 0.016668 20 H 0.431117 0.555477 -0.006022 -0.000386 0.000090 -0.000410 21 H -0.053905 -0.006022 0.591297 -0.005726 -0.000424 0.000108 22 H 0.007239 -0.000386 -0.005726 0.590851 -0.005775 -0.000469 23 H -0.000656 0.000090 -0.000424 -0.005775 0.589045 -0.005423 24 H 0.016668 -0.000410 0.000108 -0.000469 -0.005423 0.565213 25 C 0.818918 0.029575 -0.002172 -0.000078 -0.000989 -0.022580 26 C 0.729333 0.015966 0.000223 -0.000148 -0.000034 -0.002800 27 C 0.096874 0.009771 -0.000115 -0.000000 -0.000002 -0.000364 28 C 0.005037 -0.001154 -0.000077 -0.000005 -0.000010 -0.000016 29 C -0.053823 0.000416 0.000223 -0.000082 0.000014 0.003968 30 C -0.628874 -0.019006 -0.000816 -0.000210 0.000318 0.004786 31 H 0.005871 -0.000073 -0.000005 0.000004 -0.000013 -0.000807 32 H 0.000025 -0.000002 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000476 0.000001 0.000000 0.000000 0.000000 0.000000 34 H 0.000617 -0.000010 -0.000000 0.000000 -0.000000 -0.000000 35 H -0.009114 -0.000166 0.000001 0.000000 -0.000000 0.000007 36 O 0.090686 0.003012 0.000061 -0.000015 0.000018 -0.001105 37 H -0.018457 -0.001043 0.000043 -0.000001 0.000012 0.000386 25 26 27 28 29 30 1 C -3.051566 -1.591960 -0.330407 -0.287690 0.599181 1.038536 2 C -1.341924 -1.205782 -0.023652 -0.086009 0.251005 0.779656 3 C -0.434335 0.092761 -0.100713 0.051699 0.042077 0.269751 4 C -0.091501 -0.143566 -0.003449 -0.005197 0.031401 0.081828 5 C -0.002024 -0.002592 -0.001971 0.001544 0.002327 0.014928 6 H -0.000099 0.000005 0.000024 -0.000021 -0.000004 -0.000303 7 H -0.004421 -0.000879 -0.000842 0.000217 0.000222 0.003507 8 H 0.001419 0.000430 0.000110 0.000048 -0.000123 -0.000200 9 O 0.019874 0.000953 -0.000069 -0.000067 -0.001471 -0.006078 10 H -0.108115 -0.040284 -0.019859 -0.001342 0.008182 0.066518 11 H 0.046956 0.044704 0.012518 0.000665 -0.003966 -0.041036 12 H -0.030805 -0.019846 0.001414 0.000225 -0.004493 0.036917 13 H 0.069911 0.035773 0.004110 -0.000429 0.020876 -0.057442 14 C -2.536443 -0.736611 -0.214065 0.017461 0.159218 1.394412 15 C 0.199633 -0.087716 0.057568 0.012261 -0.040072 0.198802 16 C 0.448765 0.116842 0.015133 0.003625 -0.017756 -0.204260 17 C 0.066174 0.039116 0.005486 -0.002219 -0.005286 -0.020380 18 C -0.265528 0.257270 -0.043218 -0.007815 0.040628 -0.114605 19 C 0.818918 0.729333 0.096874 0.005037 -0.053823 -0.628874 20 H 0.029575 0.015966 0.009771 -0.001154 0.000416 -0.019006 21 H -0.002172 0.000223 -0.000115 -0.000077 0.000223 -0.000816 22 H -0.000078 -0.000148 -0.000000 -0.000005 -0.000082 -0.000210 23 H -0.000989 -0.000034 -0.000002 -0.000010 0.000014 0.000318 24 H -0.022580 -0.002800 -0.000364 -0.000016 0.003968 0.004786 25 C 14.861548 2.852666 0.009552 -0.459752 -1.253655 -4.712167 26 C 2.852666 7.948263 0.482097 -0.262787 -0.028614 -2.887062 27 C 0.009552 0.482097 6.042461 0.450913 0.279234 -0.917232 28 C -0.459752 -0.262787 0.450913 5.455261 0.155525 0.711967 29 C -1.253655 -0.028614 0.279234 0.155525 6.910017 -1.064250 30 C -4.712167 -2.887062 -0.917232 0.711967 -1.064250 12.435609 31 H -0.068163 0.010697 -0.007650 0.020136 -0.065293 0.427693 32 H 0.027515 -0.000131 0.014101 -0.070419 0.385957 -0.019793 33 H -0.003013 0.009003 -0.055655 0.430649 -0.073740 0.030196 34 H 0.000575 -0.032260 0.418617 -0.061937 0.021668 -0.014351 35 H -0.025668 0.354895 -0.067352 0.020820 -0.000643 0.058638 36 O 0.273287 0.036239 0.049321 0.016530 -0.030097 0.003727 37 H -0.052234 -0.081124 -0.022079 -0.002404 0.003757 0.022131 31 32 33 34 35 36 1 C 0.020470 -0.001119 -0.000346 0.003440 0.016301 -0.429385 2 C -0.009616 0.000181 -0.000044 -0.000371 -0.008208 -0.082791 3 C 0.005774 -0.001264 -0.000228 -0.000001 -0.001896 0.093674 4 C 0.000198 -0.000002 -0.000048 0.000034 -0.001626 -0.001497 5 C 0.000363 -0.000023 -0.000002 0.000000 -0.000016 0.007223 6 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 7 H -0.000001 0.000000 -0.000000 0.000000 -0.000003 -0.000009 8 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000117 9 O 0.000135 -0.000001 -0.000000 0.000000 -0.000007 0.000928 10 H -0.000220 -0.000014 0.000001 -0.000017 -0.000514 -0.001989 11 H 0.000010 0.000000 0.000000 -0.000000 -0.000015 -0.000086 12 H -0.000300 -0.000001 0.000000 -0.000001 -0.000129 -0.019336 13 H 0.000964 -0.000011 0.000001 -0.000001 -0.000009 0.013894 14 C 0.017187 0.000764 0.000524 -0.000191 0.020571 -0.228654 15 C -0.021615 0.000801 0.000153 -0.000243 -0.000416 0.061343 16 C -0.004088 0.000064 -0.000002 -0.000003 0.000160 0.016269 17 C -0.003475 0.000066 0.000007 -0.000014 -0.000280 0.022044 18 C 0.008012 -0.000294 -0.000133 0.000187 -0.001766 0.090115 19 C 0.005871 0.000025 -0.000476 0.000617 -0.009114 0.090686 20 H -0.000073 -0.000002 0.000001 -0.000010 -0.000166 0.003012 21 H -0.000005 0.000000 0.000000 -0.000000 0.000001 0.000061 22 H 0.000004 -0.000000 0.000000 0.000000 0.000000 -0.000015 23 H -0.000013 -0.000000 0.000000 -0.000000 -0.000000 0.000018 24 H -0.000807 0.000000 0.000000 -0.000000 0.000007 -0.001105 25 C -0.068163 0.027515 -0.003013 0.000575 -0.025668 0.273287 26 C 0.010697 -0.000131 0.009003 -0.032260 0.354895 0.036239 27 C -0.007650 0.014101 -0.055655 0.418617 -0.067352 0.049321 28 C 0.020136 -0.070419 0.430649 -0.061937 0.020820 0.016530 29 C -0.065293 0.385957 -0.073740 0.021668 -0.000643 -0.030097 30 C 0.427693 -0.019793 0.030196 -0.014351 0.058638 0.003727 31 H 0.569911 -0.005758 -0.000429 0.000097 -0.000406 0.000283 32 H -0.005758 0.591975 -0.005661 -0.000428 0.000085 0.000037 33 H -0.000429 -0.005661 0.592727 -0.005920 -0.000410 -0.000010 34 H 0.000097 -0.000428 -0.005920 0.592698 -0.005547 0.000105 35 H -0.000406 0.000085 -0.000410 -0.005547 0.539592 -0.005050 36 O 0.000283 0.000037 -0.000010 0.000105 -0.005050 8.264939 37 H -0.000103 -0.000001 0.000000 -0.000006 -0.001661 0.173062 37 1 C 0.114818 2 C 0.075819 3 C -0.024291 4 C 0.002225 5 C -0.000041 6 H -0.000000 7 H -0.000002 8 H 0.000001 9 O 0.000215 10 H 0.000547 11 H -0.001508 12 H 0.001709 13 H -0.000876 14 C 0.076856 15 C -0.023613 16 C -0.019323 17 C 0.001997 18 C 0.025654 19 C -0.018457 20 H -0.001043 21 H 0.000043 22 H -0.000001 23 H 0.000012 24 H 0.000386 25 C -0.052234 26 C -0.081124 27 C -0.022079 28 C -0.002404 29 C 0.003757 30 C 0.022131 31 H -0.000103 32 H -0.000001 33 H 0.000000 34 H -0.000006 35 H -0.001661 36 O 0.173062 37 H 0.510472 Mulliken charges: 1 1 C 1.069240 2 C -0.345050 3 C -0.525353 4 C 0.372460 5 C -0.593643 6 H 0.144094 7 H 0.141136 8 H 0.131873 9 O -0.440751 10 H 0.142487 11 H 0.154644 12 H 0.145709 13 H 0.126317 14 C 0.720764 15 C -0.331603 16 C -0.259704 17 C -0.134779 18 C -0.396019 19 C -0.335369 20 H 0.109612 21 H 0.084983 22 H 0.084927 23 H 0.085371 24 H 0.109141 25 C 0.740863 26 C 0.096960 27 C -0.140608 28 C -0.105234 29 C -0.272529 30 C -0.871852 31 H 0.100209 32 H 0.083350 33 H 0.082854 34 H 0.083264 35 H 0.119831 36 O -0.416655 37 H 0.239060 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.069240 2 C -0.073024 3 C -0.228222 4 C 0.372460 5 C -0.176540 9 O -0.440751 14 C 0.720764 15 C -0.222463 16 C -0.174332 17 C -0.049852 18 C -0.311036 19 C -0.225757 25 C 0.740863 26 C 0.216791 27 C -0.057344 28 C -0.022380 29 C -0.189179 30 C -0.771644 36 O -0.177595 Electronic spatial extent (au): = 5540.3393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2994 Y= 1.3594 Z= 0.7172 Tot= 1.5659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.1662 YY= -117.0996 ZZ= -110.8598 XY= 9.4227 XZ= 4.1418 YZ= -3.5807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2090 YY= -5.7244 ZZ= 0.5154 XY= 9.4227 XZ= 4.1418 YZ= -3.5807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7132 YYY= 38.0999 ZZZ= 3.9884 XYY= -20.7979 XXY= -0.7245 XXZ= 20.4910 XZZ= 2.8442 YZZ= -0.8126 YYZ= 8.0544 XYZ= -20.5345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3863.6226 YYYY= -2624.5954 ZZZZ= -706.1515 XXXY= 38.6419 XXXZ= 20.2679 YYYX= 98.5181 YYYZ= -19.4568 ZZZX= -1.1222 ZZZY= -20.0366 XXYY= -1262.8021 XXZZ= -845.7051 YYZZ= -525.3566 XXYZ= 0.9876 YYXZ= 67.3601 ZZXY= 1.3902 N-N= 1.375824714643D+03 E-N=-4.635247416804D+03 KE= 8.059121369427D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C17H18O2\ESSELMAN\31-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C17H18O2 5-hydroxy-5,5-diph enylpentan-2-one conformer 3\\0,1\C,0.0153205217,0.0211839254,0.001890 4243\C,0.0040884174,0.0501797969,1.5465984558\C,1.3967571653,0.0467726 652,2.1655696362\C,1.391197081,0.1997122097,3.6756992196\C,2.736928057 8,0.0955365379,4.3647343351\H,2.6373236821,0.3557824693,5.4168593909\H ,3.1130797113,-0.928599441,4.2803511311\H,3.4731433383,0.7455361681,3. 8850204344\O,0.3724892841,0.3900500155,4.304541916\H,1.9418840799,-0.8 706672005,1.9186971586\H,2.0034826137,0.8584294297,1.7494561893\H,-0.5 300561646,0.9439306763,1.878749853\H,-0.5598074801,-0.801408071,1.9312 931996\C,-1.3954446742,0.1128186436,-0.603440984\C,-2.5635421053,0.044 5235348,0.15548872\C,-3.8149820246,0.1438926432,-0.4514394237\C,-3.916 911138,0.3156593265,-1.8248045293\C,-2.7568254985,0.3862014482,-2.5930 127052\C,-1.5123884,0.2829177492,-1.9883034493\H,-0.6144353688,0.33329 58187,-2.5916897206\H,-2.8233544921,0.5172617271,-3.6667697108\H,-4.88 9724812,0.3937085623,-2.295487932\H,-4.7092753677,0.0890097492,0.15816 95503\H,-2.5166285056,-0.0834893674,1.2284817701\C,0.7173937018,-1.244 2492627,-0.5046127547\C,1.9225823536,-1.1835898133,-1.2023642409\C,2.5 503712723,-2.3503412194,-1.6340912893\C,1.984592758,-3.5919379082,-1.3 739589005\C,0.7794252618,-3.6607513688,-0.6801949295\C,0.1524934035,-2 .4974853811,-0.252573332\H,-0.7948085403,-2.5681313879,0.269518833\H,0 .3225255149,-4.6223065381,-0.4773890208\H,2.4732395785,-4.4983255969,- 1.7111860708\H,3.4861999373,-2.2832947082,-2.1769376417\H,2.3672645166 ,-0.220374547,-1.4088962408\O,0.7868202536,1.1440924813,-0.4731006405\ H,0.2414291003,1.9333888167,-0.3770481206\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-809.3366766\RMSD=9.332e-09\RMSF=1.324e-06\Dipole=0.351686, -0.111246,-0.4934563\Quadrupole=6.4690737,1.2843386,-7.7534123,-0.3307 975,4.9053002,-2.5096119\PG=C01 [X(C17H18O2)]\\@ The archive entry for this job was punched. Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 1 days 10 hours 17 minutes 3.0 seconds. Elapsed time: 0 days 2 hours 9 minutes 15.5 seconds. File lengths (MBytes): RWF= 245 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 16:56:41 2026. 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-1704971/385347/Gau-71710.chk" ------------------------------------------------------- C17H18O2 5-hydroxy-5,5-diphenylpentan-2-one conformer 3 ------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0153205217,0.0211839254,0.0018904243 C,0,0.0040884174,0.0501797969,1.5465984558 C,0,1.3967571653,0.0467726652,2.1655696362 C,0,1.391197081,0.1997122097,3.6756992196 C,0,2.7369280578,0.0955365379,4.3647343351 H,0,2.6373236821,0.3557824693,5.4168593909 H,0,3.1130797113,-0.928599441,4.2803511311 H,0,3.4731433383,0.7455361681,3.8850204344 O,0,0.3724892841,0.3900500155,4.304541916 H,0,1.9418840799,-0.8706672005,1.9186971586 H,0,2.0034826137,0.8584294297,1.7494561893 H,0,-0.5300561646,0.9439306763,1.878749853 H,0,-0.5598074801,-0.801408071,1.9312931996 C,0,-1.3954446742,0.1128186436,-0.603440984 C,0,-2.5635421053,0.0445235348,0.15548872 C,0,-3.8149820246,0.1438926432,-0.4514394237 C,0,-3.916911138,0.3156593265,-1.8248045293 C,0,-2.7568254985,0.3862014482,-2.5930127052 C,0,-1.5123884,0.2829177492,-1.9883034493 H,0,-0.6144353688,0.3332958187,-2.5916897206 H,0,-2.8233544921,0.5172617271,-3.6667697108 H,0,-4.889724812,0.3937085623,-2.295487932 H,0,-4.7092753677,0.0890097492,0.1581695503 H,0,-2.5166285056,-0.0834893674,1.2284817701 C,0,0.7173937018,-1.2442492627,-0.5046127547 C,0,1.9225823536,-1.1835898133,-1.2023642409 C,0,2.5503712723,-2.3503412194,-1.6340912893 C,0,1.984592758,-3.5919379082,-1.3739589005 C,0,0.7794252618,-3.6607513688,-0.6801949295 C,0,0.1524934035,-2.4974853811,-0.252573332 H,0,-0.7948085403,-2.5681313879,0.269518833 H,0,0.3225255149,-4.6223065381,-0.4773890208 H,0,2.4732395785,-4.4983255969,-1.7111860708 H,0,3.4861999373,-2.2832947082,-2.1769376417 H,0,2.3672645166,-0.220374547,-1.4088962408 O,0,0.7868202536,1.1440924813,-0.4731006405 H,0,0.2414291003,1.9333888167,-0.3770481206 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.545 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.5379 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.5332 calculate D2E/DX2 analytically ! ! R4 R(1,36) 1.4428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.524 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0929 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0914 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5179 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0954 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5155 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.2122 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0884 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0943 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.093 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.3947 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.4002 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3944 calculate D2E/DX2 analytically ! ! R19 R(15,24) 1.0816 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3878 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.0837 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3932 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3874 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.0838 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.083 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.3939 calculate D2E/DX2 analytically ! ! R28 R(25,30) 1.3976 calculate D2E/DX2 analytically ! ! R29 R(26,27) 1.3935 calculate D2E/DX2 analytically ! ! R30 R(26,35) 1.0808 calculate D2E/DX2 analytically ! ! R31 R(27,28) 1.389 calculate D2E/DX2 analytically ! ! R32 R(27,34) 1.084 calculate D2E/DX2 analytically ! ! R33 R(28,29) 1.3923 calculate D2E/DX2 analytically ! ! R34 R(28,33) 1.0835 calculate D2E/DX2 analytically ! ! R35 R(29,30) 1.3889 calculate D2E/DX2 analytically ! ! R36 R(29,32) 1.0837 calculate D2E/DX2 analytically ! ! R37 R(30,31) 1.084 calculate D2E/DX2 analytically ! ! R38 R(36,37) 0.9642 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 112.6901 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 110.4325 calculate D2E/DX2 analytically ! ! A3 A(2,1,36) 108.5676 calculate D2E/DX2 analytically ! ! A4 A(14,1,25) 109.8284 calculate D2E/DX2 analytically ! ! A5 A(14,1,36) 108.3344 calculate D2E/DX2 analytically ! ! A6 A(25,1,36) 106.7822 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.539 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 108.8297 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.9693 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 108.9662 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 109.1011 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 106.1674 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.6094 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 111.4144 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 110.4985 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 108.0863 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 107.7755 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 105.0303 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 116.2427 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 122.345 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 121.4118 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 109.9875 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 109.5432 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 110.9592 calculate D2E/DX2 analytically ! ! A25 A(6,5,7) 109.2554 calculate D2E/DX2 analytically ! ! A26 A(6,5,8) 110.1034 calculate D2E/DX2 analytically ! ! A27 A(7,5,8) 106.9293 calculate D2E/DX2 analytically ! ! A28 A(1,14,15) 123.45 calculate D2E/DX2 analytically ! ! A29 A(1,14,19) 118.2402 calculate D2E/DX2 analytically ! ! A30 A(15,14,19) 118.3083 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 120.7528 calculate D2E/DX2 analytically ! ! A32 A(14,15,24) 120.6168 calculate D2E/DX2 analytically ! ! A33 A(16,15,24) 118.63 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 120.3624 calculate D2E/DX2 analytically ! ! A35 A(15,16,23) 119.483 calculate D2E/DX2 analytically ! ! A36 A(17,16,23) 120.1543 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 119.3918 calculate D2E/DX2 analytically ! ! A38 A(16,17,22) 120.3141 calculate D2E/DX2 analytically ! ! A39 A(18,17,22) 120.2941 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 120.1837 calculate D2E/DX2 analytically ! ! A41 A(17,18,21) 120.0876 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 119.728 calculate D2E/DX2 analytically ! ! A43 A(14,19,18) 121.0003 calculate D2E/DX2 analytically ! ! A44 A(14,19,20) 119.1729 calculate D2E/DX2 analytically ! ! A45 A(18,19,20) 119.8268 calculate D2E/DX2 analytically ! ! A46 A(1,25,26) 121.6921 calculate D2E/DX2 analytically ! ! A47 A(1,25,30) 119.6986 calculate D2E/DX2 analytically ! ! A48 A(26,25,30) 118.6048 calculate D2E/DX2 analytically ! ! A49 A(25,26,27) 120.5417 calculate D2E/DX2 analytically ! ! A50 A(25,26,35) 119.3509 calculate D2E/DX2 analytically ! ! A51 A(27,26,35) 120.1073 calculate D2E/DX2 analytically ! ! A52 A(26,27,28) 120.4576 calculate D2E/DX2 analytically ! ! A53 A(26,27,34) 119.4932 calculate D2E/DX2 analytically ! ! A54 A(28,27,34) 120.0492 calculate D2E/DX2 analytically ! ! A55 A(27,28,29) 119.3459 calculate D2E/DX2 analytically ! ! A56 A(27,28,33) 120.3816 calculate D2E/DX2 analytically ! ! A57 A(29,28,33) 120.2719 calculate D2E/DX2 analytically ! ! A58 A(28,29,30) 120.1811 calculate D2E/DX2 analytically ! ! A59 A(28,29,32) 120.1348 calculate D2E/DX2 analytically ! ! A60 A(30,29,32) 119.6826 calculate D2E/DX2 analytically ! ! A61 A(25,30,29) 120.8679 calculate D2E/DX2 analytically ! ! A62 A(25,30,31) 119.9039 calculate D2E/DX2 analytically ! ! A63 A(29,30,31) 119.2213 calculate D2E/DX2 analytically ! ! A64 A(1,36,37) 107.5684 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -176.4539 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,12) -54.9131 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,13) 60.9943 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,3) 60.3089 calculate D2E/DX2 analytically ! ! D5 D(25,1,2,12) -178.1503 calculate D2E/DX2 analytically ! ! D6 D(25,1,2,13) -62.2429 calculate D2E/DX2 analytically ! ! D7 D(36,1,2,3) -56.4463 calculate D2E/DX2 analytically ! ! D8 D(36,1,2,12) 65.0945 calculate D2E/DX2 analytically ! ! D9 D(36,1,2,13) -178.998 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) -8.2355 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,19) 171.3119 calculate D2E/DX2 analytically ! ! D12 D(25,1,14,15) 115.3374 calculate D2E/DX2 analytically ! ! D13 D(25,1,14,19) -65.1151 calculate D2E/DX2 analytically ! ! D14 D(36,1,14,15) -128.3776 calculate D2E/DX2 analytically ! ! D15 D(36,1,14,19) 51.1699 calculate D2E/DX2 analytically ! ! D16 D(2,1,25,26) -113.8601 calculate D2E/DX2 analytically ! ! D17 D(2,1,25,30) 65.3596 calculate D2E/DX2 analytically ! ! D18 D(14,1,25,26) 121.2556 calculate D2E/DX2 analytically ! ! D19 D(14,1,25,30) -59.5247 calculate D2E/DX2 analytically ! ! D20 D(36,1,25,26) 3.9971 calculate D2E/DX2 analytically ! ! D21 D(36,1,25,30) -176.7833 calculate D2E/DX2 analytically ! ! D22 D(2,1,36,37) -76.2249 calculate D2E/DX2 analytically ! ! D23 D(14,1,36,37) 46.459 calculate D2E/DX2 analytically ! ! D24 D(25,1,36,37) 164.6998 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 174.8592 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,10) -62.7731 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,11) 53.587 calculate D2E/DX2 analytically ! ! D28 D(12,2,3,4) 53.3946 calculate D2E/DX2 analytically ! ! D29 D(12,2,3,10) 175.7623 calculate D2E/DX2 analytically ! ! D30 D(12,2,3,11) -67.8776 calculate D2E/DX2 analytically ! ! D31 D(13,2,3,4) -62.1109 calculate D2E/DX2 analytically ! ! D32 D(13,2,3,10) 60.2568 calculate D2E/DX2 analytically ! ! D33 D(13,2,3,11) 176.6169 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 175.3837 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,9) -4.3685 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,5) 51.195 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,9) -128.5573 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,5) -61.8334 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,9) 118.4144 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 172.1623 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,7) -67.7398 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,8) 50.0905 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,6) -8.0829 calculate D2E/DX2 analytically ! ! D44 D(9,4,5,7) 112.0149 calculate D2E/DX2 analytically ! ! D45 D(9,4,5,8) -130.1548 calculate D2E/DX2 analytically ! ! D46 D(1,14,15,16) 179.5212 calculate D2E/DX2 analytically ! ! D47 D(1,14,15,24) -0.2759 calculate D2E/DX2 analytically ! ! D48 D(19,14,15,16) -0.0259 calculate D2E/DX2 analytically ! ! D49 D(19,14,15,24) -179.8231 calculate D2E/DX2 analytically ! ! D50 D(1,14,19,18) -179.3382 calculate D2E/DX2 analytically ! ! D51 D(1,14,19,20) 0.702 calculate D2E/DX2 analytically ! ! D52 D(15,14,19,18) 0.233 calculate D2E/DX2 analytically ! ! D53 D(15,14,19,20) -179.7269 calculate D2E/DX2 analytically ! ! D54 D(14,15,16,17) -0.1334 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,23) -179.9472 calculate D2E/DX2 analytically ! ! D56 D(24,15,16,17) 179.6676 calculate D2E/DX2 analytically ! ! D57 D(24,15,16,23) -0.1461 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) 0.0875 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,22) -179.9427 calculate D2E/DX2 analytically ! ! D60 D(23,16,17,18) 179.9001 calculate D2E/DX2 analytically ! ! D61 D(23,16,17,22) -0.1302 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,19) 0.1177 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,21) 179.8207 calculate D2E/DX2 analytically ! ! D64 D(22,17,18,19) -179.852 calculate D2E/DX2 analytically ! ! D65 D(22,17,18,21) -0.1491 calculate D2E/DX2 analytically ! ! D66 D(17,18,19,14) -0.2815 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) 179.6781 calculate D2E/DX2 analytically ! ! D68 D(21,18,19,14) -179.9855 calculate D2E/DX2 analytically ! ! D69 D(21,18,19,20) -0.026 calculate D2E/DX2 analytically ! ! D70 D(1,25,26,27) 179.0167 calculate D2E/DX2 analytically ! ! D71 D(1,25,26,35) -1.1238 calculate D2E/DX2 analytically ! ! D72 D(30,25,26,27) -0.2113 calculate D2E/DX2 analytically ! ! D73 D(30,25,26,35) 179.6482 calculate D2E/DX2 analytically ! ! D74 D(1,25,30,29) -178.8903 calculate D2E/DX2 analytically ! ! D75 D(1,25,30,31) 2.0693 calculate D2E/DX2 analytically ! ! D76 D(26,25,30,29) 0.3535 calculate D2E/DX2 analytically ! ! D77 D(26,25,30,31) -178.687 calculate D2E/DX2 analytically ! ! D78 D(25,26,27,28) -0.0693 calculate D2E/DX2 analytically ! ! D79 D(25,26,27,34) 179.8858 calculate D2E/DX2 analytically ! ! D80 D(35,26,27,28) -179.9278 calculate D2E/DX2 analytically ! ! D81 D(35,26,27,34) 0.0273 calculate D2E/DX2 analytically ! ! D82 D(26,27,28,29) 0.2118 calculate D2E/DX2 analytically ! ! D83 D(26,27,28,33) 179.9319 calculate D2E/DX2 analytically ! ! D84 D(34,27,28,29) -179.743 calculate D2E/DX2 analytically ! ! D85 D(34,27,28,33) -0.0229 calculate D2E/DX2 analytically ! ! D86 D(27,28,29,30) -0.0708 calculate D2E/DX2 analytically ! ! D87 D(27,28,29,32) 179.4982 calculate D2E/DX2 analytically ! ! D88 D(33,28,29,30) -179.7912 calculate D2E/DX2 analytically ! ! D89 D(33,28,29,32) -0.2223 calculate D2E/DX2 analytically ! ! D90 D(28,29,30,25) -0.215 calculate D2E/DX2 analytically ! ! D91 D(28,29,30,31) 178.8319 calculate D2E/DX2 analytically ! ! D92 D(32,29,30,25) -179.7859 calculate D2E/DX2 analytically ! ! D93 D(32,29,30,31) -0.739 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 0.015321 0.021184 0.001890 2 6 0 0.004088 0.050180 1.546598 3 6 0 1.396757 0.046773 2.165570 4 6 0 1.391197 0.199712 3.675699 5 6 0 2.736928 0.095537 4.364734 6 1 0 2.637324 0.355782 5.416859 7 1 0 3.113080 -0.928599 4.280351 8 1 0 3.473143 0.745536 3.885020 9 8 0 0.372489 0.390050 4.304542 10 1 0 1.941884 -0.870667 1.918697 11 1 0 2.003483 0.858429 1.749456 12 1 0 -0.530056 0.943931 1.878750 13 1 0 -0.559807 -0.801408 1.931293 14 6 0 -1.395445 0.112819 -0.603441 15 6 0 -2.563542 0.044524 0.155489 16 6 0 -3.814982 0.143893 -0.451439 17 6 0 -3.916911 0.315659 -1.824805 18 6 0 -2.756825 0.386201 -2.593013 19 6 0 -1.512388 0.282918 -1.988303 20 1 0 -0.614435 0.333296 -2.591690 21 1 0 -2.823354 0.517262 -3.666770 22 1 0 -4.889725 0.393709 -2.295488 23 1 0 -4.709275 0.089010 0.158170 24 1 0 -2.516629 -0.083489 1.228482 25 6 0 0.717394 -1.244249 -0.504613 26 6 0 1.922582 -1.183590 -1.202364 27 6 0 2.550371 -2.350341 -1.634091 28 6 0 1.984593 -3.591938 -1.373959 29 6 0 0.779425 -3.660751 -0.680195 30 6 0 0.152493 -2.497485 -0.252573 31 1 0 -0.794809 -2.568131 0.269519 32 1 0 0.322526 -4.622307 -0.477389 33 1 0 2.473240 -4.498326 -1.711186 34 1 0 3.486200 -2.283295 -2.176938 35 1 0 2.367265 -0.220375 -1.408896 36 8 0 0.786820 1.144092 -0.473101 37 1 0 0.241429 1.933389 -0.377048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545021 0.000000 3 C 2.567203 1.524029 0.000000 4 C 3.927057 2.545486 1.517865 0.000000 5 C 5.142673 3.925858 2.575803 1.515458 0.000000 6 H 6.025674 4.691081 3.493620 2.146818 1.088401 7 H 5.366882 4.254085 2.892994 2.145593 1.094287 8 H 5.249755 4.241000 2.784989 2.162461 1.092995 9 O 4.333179 2.803120 2.396282 1.212203 2.383471 10 H 2.860279 2.177491 1.095356 2.129794 2.747497 11 H 2.776284 2.166102 1.095469 2.125844 2.821281 12 H 2.161365 1.092898 2.144707 2.733880 4.192025 13 H 2.174862 1.091408 2.145330 2.802073 4.194593 14 C 1.537882 2.566181 3.932960 5.107246 6.462164 15 C 2.583538 2.920265 4.441216 5.296785 6.768703 16 C 3.858987 4.311176 5.832700 6.643846 8.131752 17 C 4.345800 5.177941 6.650598 7.644933 9.090238 18 C 3.814650 4.987177 6.325470 7.519150 8.869953 19 C 2.522552 3.853492 5.076766 6.365427 7.645449 20 H 2.687129 4.193823 5.172863 6.581836 7.725283 21 H 4.665108 5.949101 7.214353 8.472021 9.777507 22 H 5.429198 6.231296 7.716298 8.668488 10.129822 23 H 4.727666 4.913760 6.427680 7.042800 8.552261 24 H 2.815359 2.544225 4.026126 4.619543 6.121110 25 C 1.533223 2.528205 3.042720 4.473706 5.439125 26 C 2.557217 3.572059 3.623984 5.098176 5.769914 27 C 3.837584 4.728937 4.638362 6.003360 6.480974 28 C 4.338853 5.071200 5.110189 6.342537 6.862658 29 C 3.821746 4.396677 4.714362 5.852457 6.587323 30 C 2.535205 3.122442 3.724091 4.923473 5.892588 31 H 2.726259 3.020716 3.903292 4.903228 6.028190 32 H 4.678257 5.101966 5.471700 6.453066 7.178687 33 H 5.422358 6.115453 6.070088 7.229171 7.621674 34 H 4.701587 5.606686 5.352789 6.693857 7.000980 35 H 2.753236 3.793778 3.713497 5.194448 5.794071 36 O 1.442828 2.426623 2.922108 4.297635 5.320436 37 H 1.962459 2.702448 3.370313 4.555476 5.664779 6 7 8 9 10 6 H 0.000000 7 H 1.779784 0.000000 8 H 1.788025 1.757459 0.000000 9 O 2.523470 3.041424 3.149035 0.000000 10 H 3.771598 2.636753 2.970403 3.121644 0.000000 11 H 3.755563 3.290913 2.594857 3.067243 1.738451 12 H 4.785022 4.748315 4.482197 2.646855 3.066733 13 H 4.869282 4.361691 4.740757 2.814438 2.502682 14 C 7.250260 6.727761 6.652050 5.224054 4.297230 15 C 7.404587 7.084172 7.130385 5.094537 4.923956 16 C 8.724338 8.458021 8.501978 6.341519 6.307804 17 C 9.767359 9.393715 9.348786 7.481536 7.053131 18 C 9.656905 9.133872 8.994807 7.574225 6.634238 19 C 8.488926 7.884083 7.717867 6.569942 5.341106 20 H 8.643570 7.919072 7.669812 6.966725 5.322395 21 H 10.599877 10.024395 9.835015 8.589028 7.472034 22 H 10.776743 10.441984 10.404808 8.441049 8.125816 23 H 9.038667 8.900402 9.015122 6.565620 6.946824 24 H 6.655726 6.459236 6.604684 4.246574 4.579780 25 C 6.427291 5.360487 5.551782 5.090959 2.740688 26 C 6.833348 5.616269 5.657495 5.933392 3.136769 27 C 7.552918 6.108897 6.395042 6.893495 3.896408 28 C 7.881990 6.351226 6.977559 7.120427 4.271852 29 C 7.533817 6.125162 6.892944 6.436007 3.986241 30 C 6.816010 5.636832 6.218005 5.399404 3.250057 31 H 6.842800 5.834932 6.501358 5.137590 3.618102 32 H 8.054926 6.638280 7.600707 6.927704 4.736913 33 H 8.625446 7.003632 7.734043 8.031087 5.159292 34 H 8.084001 6.608403 6.776527 7.671476 4.599419 35 H 6.855350 5.781467 5.493770 6.082362 3.417120 36 O 6.223940 5.683559 5.135017 4.854495 3.333785 37 H 6.465177 6.174846 5.479069 4.931162 4.003089 11 12 13 14 15 11 H 0.000000 12 H 2.538276 0.000000 13 H 3.059180 1.746383 0.000000 14 C 4.200567 2.756976 2.821166 0.000000 15 C 4.905190 2.813117 2.807852 1.394665 0.000000 16 C 6.261712 4.106164 4.143328 2.424506 1.394395 17 C 6.936930 5.057848 5.160063 2.809033 2.413852 18 C 6.460694 5.026552 5.167848 2.426209 2.776394 19 C 5.163662 4.044257 4.176890 1.400162 2.399500 20 H 5.096549 4.512740 4.663466 2.147491 3.380739 21 H 7.262937 6.016149 6.180683 3.403892 3.860135 22 H 8.005863 6.060835 6.167833 3.892546 3.397108 23 H 6.941565 4.599691 4.599445 3.400308 2.146196 24 H 4.646507 2.329144 2.199659 2.156741 1.081620 25 C 3.340076 3.467662 2.785855 2.513063 3.586253 26 C 3.590213 4.476052 4.015984 3.612297 4.845342 27 C 4.695071 5.716757 4.978391 4.764332 5.923688 28 C 5.437081 6.121901 5.018538 5.073812 6.020680 29 C 5.274895 5.428263 4.097470 4.356120 5.059927 30 C 4.323939 4.105089 2.855403 3.054981 3.742349 31 H 4.664972 3.872247 2.436808 2.882762 3.157117 32 H 6.150034 6.104202 4.602122 5.038722 5.523515 33 H 6.394649 7.178132 6.011175 6.120169 7.034993 34 H 5.242657 6.556973 5.953463 5.661069 6.889001 35 H 3.357282 4.534169 4.479087 3.862351 5.179800 36 O 2.549829 2.702856 3.373350 2.417187 3.581774 37 H 2.963510 2.581248 3.667361 2.458676 3.423342 16 17 18 19 20 16 C 0.000000 17 C 1.387813 0.000000 18 C 2.400988 1.393169 0.000000 19 C 2.771862 2.410297 1.387431 0.000000 20 H 3.854873 3.390394 2.143044 1.083020 0.000000 21 H 3.385421 2.151591 1.083770 2.142615 2.463527 22 H 2.148952 1.083513 2.153564 3.393087 4.285964 23 H 1.083695 2.147416 3.386648 3.855520 4.938534 24 H 2.135313 3.382701 3.857736 3.389758 4.287862 25 C 4.740485 5.064879 4.369209 3.083100 2.935695 26 C 5.936813 6.060929 5.127866 3.816722 3.266133 27 C 6.938126 6.997833 6.047688 4.854435 4.258510 28 C 6.960068 7.092272 6.308148 5.255550 4.862641 29 C 5.969608 6.259197 5.704539 4.745112 4.642098 30 C 4.770460 5.190929 4.717779 3.676307 3.751395 31 H 4.122657 4.738139 4.557596 3.706908 4.078888 32 H 6.311600 6.646191 6.248473 5.450779 5.468652 33 H 7.917000 8.001337 7.210396 6.230755 5.801171 34 H 7.885166 7.853955 6.802551 5.622003 4.881985 35 H 6.266545 6.320694 5.293993 3.954835 3.255163 36 O 4.709294 4.963718 4.198315 2.885103 2.666332 37 H 4.434219 4.690932 4.036560 2.897598 2.863117 21 22 23 24 25 21 H 0.000000 22 H 2.483056 0.000000 23 H 4.286054 2.479080 0.000000 24 H 4.941505 4.275239 2.446022 0.000000 25 C 5.063502 6.109821 5.627219 3.848361 0.000000 26 C 5.611605 7.077451 6.888548 5.179365 1.393921 27 C 6.421204 7.957530 7.865437 6.245593 2.420531 28 C 6.727471 7.999427 7.791320 6.272392 2.805922 29 C 6.273392 7.154515 6.699955 5.225306 2.423667 30 C 5.440690 6.160882 5.522270 3.891672 1.397583 31 H 5.397130 5.667459 4.732425 3.171391 2.153764 32 H 6.817908 7.458783 6.922388 5.618866 3.401166 33 H 7.552108 8.859269 8.725059 7.282253 3.889451 34 H 7.062096 8.794118 8.845698 7.243616 3.397436 35 H 5.708294 7.336691 7.254573 5.552199 2.141990 36 O 4.860638 6.008938 5.631942 3.913453 2.389558 37 H 4.713871 5.690322 5.310148 3.775236 3.215618 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.415250 1.389006 0.000000 29 C 2.777733 2.400696 1.392290 0.000000 30 C 2.400341 2.771292 2.410792 1.388917 0.000000 31 H 3.386386 3.855048 3.387369 2.138688 1.083952 32 H 3.861417 3.385718 2.151270 1.083732 2.143436 33 H 3.398470 2.150751 1.083530 2.152552 3.393638 34 H 2.145704 1.083952 2.147591 3.385891 3.855211 35 H 1.080824 2.149651 3.393390 3.858553 3.380463 36 O 2.690704 4.082778 4.967513 4.809310 3.702984 37 H 3.636341 5.026103 5.878919 5.628121 4.433514 31 32 33 34 35 31 H 0.000000 32 H 2.454779 0.000000 33 H 4.281236 2.482579 0.000000 34 H 4.938959 4.285823 2.479793 0.000000 35 H 4.281092 4.942233 4.289927 2.469320 0.000000 36 O 4.102882 5.785062 6.017786 4.683662 2.288075 37 H 4.664281 6.556965 6.937424 5.616810 3.197277 36 37 36 O 0.000000 37 H 0.964192 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174646 -0.226689 0.549889 2 6 0 0.946240 -1.093446 -0.066095 3 6 0 2.348112 -0.652108 0.337191 4 6 0 3.443906 -1.574404 -0.165322 5 6 0 4.868002 -1.134395 0.108462 6 1 0 5.561648 -1.926535 -0.167195 7 1 0 5.093061 -0.237731 -0.477035 8 1 0 4.999772 -0.868928 1.160509 9 8 0 3.203704 -2.604593 -0.757311 10 1 0 2.566374 0.360641 -0.018486 11 1 0 2.433330 -0.594702 1.427831 12 1 0 0.798518 -2.131751 0.241359 13 1 0 0.868427 -1.084845 -1.154691 14 6 0 -1.581496 -0.740767 0.201209 15 6 0 -1.820736 -1.763372 -0.716469 16 6 0 -3.120390 -2.192558 -0.982995 17 6 0 -4.199084 -1.607978 -0.334372 18 6 0 -3.972155 -0.586187 0.585066 19 6 0 -2.678780 -0.157247 0.846133 20 1 0 -2.509409 0.641082 1.558114 21 1 0 -4.806457 -0.119770 1.095902 22 1 0 -5.208585 -1.942719 -0.541388 23 1 0 -3.282583 -2.989420 -1.699305 24 1 0 -1.000453 -2.242219 -1.233908 25 6 0 -0.028918 1.232933 0.103747 26 6 0 0.280559 2.247642 1.007962 27 6 0 0.427401 3.563306 0.572897 28 6 0 0.268800 3.882831 -0.769521 29 6 0 -0.043336 2.875411 -1.678447 30 6 0 -0.192492 1.564645 -1.244009 31 1 0 -0.454335 0.795806 -1.961837 32 1 0 -0.177948 3.111686 -2.727509 33 1 0 0.382176 4.906436 -1.106296 34 1 0 0.666356 4.339316 1.290993 35 1 0 0.404070 2.005546 2.054058 36 8 0 -0.029401 -0.240042 1.985325 37 1 0 -0.354313 -1.090509 2.302824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343789 0.2911448 0.2060126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8247146431 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.70D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385347/Gau-71710.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) = -809.336676614 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 617 NBasis= 621 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 617 NOA= 68 NOB= 68 NVA= 549 NVB= 549 **** Warning!!: The largest alpha MO coefficient is 0.12415330D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 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=1111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.73D-14 1.00D-09 XBig12= 2.22D+02 4.79D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.73D-14 1.00D-09 XBig12= 5.01D+01 1.06D+00. 111 vectors produced by pass 2 Test12= 3.73D-14 1.00D-09 XBig12= 5.39D-01 6.28D-02. 111 vectors produced by pass 3 Test12= 3.73D-14 1.00D-09 XBig12= 2.48D-03 2.82D-03. 111 vectors produced by pass 4 Test12= 3.73D-14 1.00D-09 XBig12= 6.46D-06 1.58D-04. 104 vectors produced by pass 5 Test12= 3.73D-14 1.00D-09 XBig12= 1.01D-08 6.70D-06. 29 vectors produced by pass 6 Test12= 3.73D-14 1.00D-09 XBig12= 1.29D-11 2.35D-07. 3 vectors produced by pass 7 Test12= 3.73D-14 1.00D-09 XBig12= 1.44D-14 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 691 with 114 vectors. Isotropic polarizability for W= 0.000000 202.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13434 -19.11487 -10.26332 -10.25035 -10.18895 Alpha occ. eigenvalues -- -10.18605 -10.18008 -10.17948 -10.17912 -10.17858 Alpha occ. eigenvalues -- -10.17846 -10.17718 -10.17704 -10.17612 -10.17591 Alpha occ. eigenvalues -- -10.17570 -10.17557 -10.17497 -10.17211 -1.04918 Alpha occ. eigenvalues -- -1.03897 -0.87137 -0.86164 -0.81166 -0.77963 Alpha occ. eigenvalues -- -0.75630 -0.75289 -0.75069 -0.74389 -0.68946 Alpha occ. eigenvalues -- -0.64071 -0.61683 -0.60834 -0.60599 -0.57608 Alpha occ. eigenvalues -- -0.54431 -0.52464 -0.52322 -0.50138 -0.48312 Alpha occ. eigenvalues -- -0.48137 -0.46543 -0.46050 -0.45296 -0.45130 Alpha occ. eigenvalues -- -0.44443 -0.43822 -0.42893 -0.42795 -0.42499 Alpha occ. eigenvalues -- -0.42112 -0.39535 -0.38035 -0.37926 -0.37071 Alpha occ. eigenvalues -- -0.36921 -0.36768 -0.35873 -0.35340 -0.35014 Alpha occ. eigenvalues -- -0.34478 -0.32643 -0.30008 -0.26397 -0.26241 Alpha occ. eigenvalues -- -0.25988 -0.25574 -0.24729 Alpha virt. eigenvalues -- -0.02843 -0.02377 -0.02280 -0.01791 -0.01038 Alpha virt. eigenvalues -- -0.00551 0.00526 0.00881 0.01485 0.01751 Alpha virt. eigenvalues -- 0.02811 0.03274 0.03728 0.04024 0.04575 Alpha virt. eigenvalues -- 0.04741 0.05248 0.05460 0.06261 0.06697 Alpha virt. eigenvalues -- 0.07002 0.07388 0.07420 0.08431 0.08850 Alpha virt. eigenvalues -- 0.09429 0.09500 0.10012 0.10426 0.10589 Alpha virt. eigenvalues -- 0.11040 0.11336 0.11905 0.11918 0.12641 Alpha virt. eigenvalues -- 0.12940 0.13696 0.14033 0.14354 0.14437 Alpha virt. eigenvalues -- 0.14765 0.15093 0.15398 0.15598 0.15980 Alpha virt. eigenvalues -- 0.16136 0.16548 0.16710 0.17234 0.17904 Alpha virt. eigenvalues -- 0.17984 0.18321 0.18561 0.18900 0.19014 Alpha virt. eigenvalues -- 0.19458 0.19638 0.20013 0.20351 0.20450 Alpha virt. eigenvalues -- 0.20884 0.20975 0.21294 0.21591 0.22061 Alpha virt. eigenvalues -- 0.22275 0.22609 0.22778 0.23141 0.23300 Alpha virt. eigenvalues -- 0.23438 0.23611 0.24087 0.24394 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0.000000 0.000000 0.000008 11 H 0.010788 0.000019 -0.000000 -0.000000 0.000000 -0.000020 12 H -0.004066 0.000015 -0.000000 -0.000001 0.000044 -0.002787 13 H 0.003086 0.000076 -0.000001 -0.000001 0.000027 -0.000122 14 C 0.466290 -0.032797 0.014563 0.004321 0.017766 -0.030373 15 C 0.214740 0.016260 0.000112 0.007061 -0.007092 0.401656 16 C -0.084796 0.004725 0.013258 -0.047240 0.379077 -0.033795 17 C -0.141850 0.015431 -0.061157 0.422115 -0.065431 0.020091 18 C -0.129036 -0.092902 0.424668 -0.058048 0.014041 0.010600 19 C 7.527169 0.431117 -0.053905 0.007239 -0.000656 0.016668 20 H 0.431117 0.555477 -0.006022 -0.000386 0.000090 -0.000410 21 H -0.053905 -0.006022 0.591297 -0.005726 -0.000424 0.000108 22 H 0.007239 -0.000386 -0.005726 0.590851 -0.005775 -0.000469 23 H -0.000656 0.000090 -0.000424 -0.005775 0.589045 -0.005423 24 H 0.016668 -0.000410 0.000108 -0.000469 -0.005423 0.565213 25 C 0.818918 0.029575 -0.002172 -0.000078 -0.000989 -0.022580 26 C 0.729332 0.015966 0.000223 -0.000148 -0.000034 -0.002800 27 C 0.096874 0.009771 -0.000115 -0.000000 -0.000002 -0.000364 28 C 0.005037 -0.001154 -0.000077 -0.000005 -0.000010 -0.000016 29 C -0.053823 0.000416 0.000223 -0.000082 0.000014 0.003968 30 C -0.628874 -0.019006 -0.000816 -0.000210 0.000318 0.004786 31 H 0.005871 -0.000073 -0.000005 0.000004 -0.000013 -0.000807 32 H 0.000025 -0.000002 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000476 0.000001 0.000000 0.000000 0.000000 0.000000 34 H 0.000617 -0.000010 -0.000000 0.000000 -0.000000 -0.000000 35 H -0.009114 -0.000166 0.000001 0.000000 -0.000000 0.000007 36 O 0.090686 0.003012 0.000061 -0.000015 0.000018 -0.001105 37 H -0.018457 -0.001043 0.000043 -0.000001 0.000012 0.000386 25 26 27 28 29 30 1 C -3.051566 -1.591960 -0.330407 -0.287690 0.599181 1.038536 2 C -1.341923 -1.205782 -0.023652 -0.086009 0.251005 0.779656 3 C -0.434335 0.092761 -0.100713 0.051699 0.042077 0.269751 4 C -0.091501 -0.143566 -0.003449 -0.005197 0.031401 0.081828 5 C -0.002024 -0.002592 -0.001971 0.001544 0.002327 0.014928 6 H -0.000099 0.000005 0.000024 -0.000021 -0.000004 -0.000303 7 H -0.004421 -0.000879 -0.000842 0.000217 0.000222 0.003507 8 H 0.001419 0.000430 0.000110 0.000048 -0.000123 -0.000200 9 O 0.019873 0.000953 -0.000069 -0.000067 -0.001471 -0.006078 10 H -0.108115 -0.040284 -0.019859 -0.001342 0.008182 0.066518 11 H 0.046956 0.044704 0.012518 0.000665 -0.003966 -0.041036 12 H -0.030805 -0.019846 0.001414 0.000225 -0.004493 0.036917 13 H 0.069911 0.035773 0.004110 -0.000429 0.020876 -0.057442 14 C -2.536443 -0.736611 -0.214065 0.017461 0.159218 1.394412 15 C 0.199633 -0.087716 0.057568 0.012261 -0.040072 0.198802 16 C 0.448765 0.116842 0.015133 0.003625 -0.017756 -0.204260 17 C 0.066174 0.039116 0.005486 -0.002219 -0.005286 -0.020380 18 C -0.265528 0.257269 -0.043218 -0.007815 0.040628 -0.114605 19 C 0.818918 0.729332 0.096874 0.005037 -0.053823 -0.628874 20 H 0.029575 0.015966 0.009771 -0.001154 0.000416 -0.019006 21 H -0.002172 0.000223 -0.000115 -0.000077 0.000223 -0.000816 22 H -0.000078 -0.000148 -0.000000 -0.000005 -0.000082 -0.000210 23 H -0.000989 -0.000034 -0.000002 -0.000010 0.000014 0.000318 24 H -0.022580 -0.002800 -0.000364 -0.000016 0.003968 0.004786 25 C 14.861547 2.852666 0.009551 -0.459752 -1.253655 -4.712167 26 C 2.852666 7.948263 0.482097 -0.262787 -0.028614 -2.887061 27 C 0.009551 0.482097 6.042461 0.450913 0.279234 -0.917232 28 C -0.459752 -0.262787 0.450913 5.455262 0.155525 0.711967 29 C -1.253655 -0.028614 0.279234 0.155525 6.910017 -1.064250 30 C -4.712167 -2.887061 -0.917232 0.711967 -1.064250 12.435608 31 H -0.068163 0.010697 -0.007650 0.020136 -0.065293 0.427693 32 H 0.027515 -0.000131 0.014101 -0.070419 0.385957 -0.019793 33 H -0.003013 0.009003 -0.055655 0.430649 -0.073740 0.030196 34 H 0.000575 -0.032260 0.418617 -0.061937 0.021668 -0.014351 35 H -0.025668 0.354895 -0.067352 0.020820 -0.000643 0.058638 36 O 0.273287 0.036239 0.049321 0.016530 -0.030097 0.003727 37 H -0.052234 -0.081124 -0.022079 -0.002404 0.003757 0.022131 31 32 33 34 35 36 1 C 0.020470 -0.001119 -0.000346 0.003440 0.016301 -0.429385 2 C -0.009616 0.000181 -0.000044 -0.000371 -0.008208 -0.082791 3 C 0.005774 -0.001264 -0.000228 -0.000001 -0.001896 0.093674 4 C 0.000198 -0.000002 -0.000048 0.000034 -0.001626 -0.001497 5 C 0.000363 -0.000023 -0.000002 0.000000 -0.000016 0.007223 6 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 7 H -0.000001 0.000000 -0.000000 0.000000 -0.000003 -0.000009 8 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000117 9 O 0.000135 -0.000001 -0.000000 0.000000 -0.000007 0.000928 10 H -0.000220 -0.000014 0.000001 -0.000017 -0.000514 -0.001989 11 H 0.000010 0.000000 0.000000 -0.000000 -0.000015 -0.000086 12 H -0.000300 -0.000001 0.000000 -0.000001 -0.000129 -0.019336 13 H 0.000964 -0.000011 0.000001 -0.000001 -0.000009 0.013894 14 C 0.017187 0.000764 0.000524 -0.000191 0.020571 -0.228655 15 C -0.021615 0.000801 0.000153 -0.000243 -0.000416 0.061343 16 C -0.004088 0.000064 -0.000002 -0.000003 0.000160 0.016269 17 C -0.003475 0.000066 0.000007 -0.000014 -0.000280 0.022044 18 C 0.008012 -0.000294 -0.000133 0.000187 -0.001766 0.090115 19 C 0.005871 0.000025 -0.000476 0.000617 -0.009114 0.090686 20 H -0.000073 -0.000002 0.000001 -0.000010 -0.000166 0.003012 21 H -0.000005 0.000000 0.000000 -0.000000 0.000001 0.000061 22 H 0.000004 -0.000000 0.000000 0.000000 0.000000 -0.000015 23 H -0.000013 -0.000000 0.000000 -0.000000 -0.000000 0.000018 24 H -0.000807 0.000000 0.000000 -0.000000 0.000007 -0.001105 25 C -0.068163 0.027515 -0.003013 0.000575 -0.025668 0.273287 26 C 0.010697 -0.000131 0.009003 -0.032260 0.354895 0.036239 27 C -0.007650 0.014101 -0.055655 0.418617 -0.067352 0.049321 28 C 0.020136 -0.070419 0.430649 -0.061937 0.020820 0.016530 29 C -0.065293 0.385957 -0.073740 0.021668 -0.000643 -0.030097 30 C 0.427693 -0.019793 0.030196 -0.014351 0.058638 0.003727 31 H 0.569911 -0.005758 -0.000429 0.000097 -0.000406 0.000283 32 H -0.005758 0.591975 -0.005661 -0.000428 0.000085 0.000037 33 H -0.000429 -0.005661 0.592727 -0.005920 -0.000410 -0.000010 34 H 0.000097 -0.000428 -0.005920 0.592698 -0.005547 0.000105 35 H -0.000406 0.000085 -0.000410 -0.005547 0.539592 -0.005050 36 O 0.000283 0.000037 -0.000010 0.000105 -0.005050 8.264939 37 H -0.000103 -0.000001 0.000000 -0.000006 -0.001661 0.173062 37 1 C 0.114818 2 C 0.075819 3 C -0.024291 4 C 0.002225 5 C -0.000041 6 H -0.000000 7 H -0.000002 8 H 0.000001 9 O 0.000215 10 H 0.000547 11 H -0.001508 12 H 0.001709 13 H -0.000876 14 C 0.076856 15 C -0.023613 16 C -0.019323 17 C 0.001997 18 C 0.025654 19 C -0.018457 20 H -0.001043 21 H 0.000043 22 H -0.000001 23 H 0.000012 24 H 0.000386 25 C -0.052234 26 C -0.081124 27 C -0.022079 28 C -0.002404 29 C 0.003757 30 C 0.022131 31 H -0.000103 32 H -0.000001 33 H 0.000000 34 H -0.000006 35 H -0.001661 36 O 0.173062 37 H 0.510472 Mulliken charges: 1 1 C 1.069240 2 C -0.345050 3 C -0.525353 4 C 0.372461 5 C -0.593643 6 H 0.144094 7 H 0.141136 8 H 0.131873 9 O -0.440751 10 H 0.142487 11 H 0.154644 12 H 0.145709 13 H 0.126317 14 C 0.720764 15 C -0.331604 16 C -0.259704 17 C -0.134779 18 C -0.396019 19 C -0.335369 20 H 0.109612 21 H 0.084983 22 H 0.084927 23 H 0.085372 24 H 0.109141 25 C 0.740863 26 C 0.096960 27 C -0.140608 28 C -0.105234 29 C -0.272529 30 C -0.871852 31 H 0.100209 32 H 0.083350 33 H 0.082854 34 H 0.083264 35 H 0.119831 36 O -0.416656 37 H 0.239060 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.069240 2 C -0.073024 3 C -0.228222 4 C 0.372461 5 C -0.176540 9 O -0.440751 14 C 0.720764 15 C -0.222463 16 C -0.174332 17 C -0.049852 18 C -0.311036 19 C -0.225757 25 C 0.740863 26 C 0.216791 27 C -0.057344 28 C -0.022380 29 C -0.189179 30 C -0.771643 36 O -0.177595 APT charges: 1 1 C 0.572555 2 C -0.014374 3 C -0.101516 4 C 0.842716 5 C -0.131768 6 H 0.004288 7 H 0.019884 8 H 0.017954 9 O -0.697366 10 H 0.005197 11 H 0.024496 12 H -0.017165 13 H 0.001048 14 C -0.050071 15 C -0.069462 16 C -0.018912 17 C -0.043998 18 C -0.007370 19 C -0.088888 20 H 0.061384 21 H 0.023241 22 H 0.028938 23 H 0.025368 24 H 0.054227 25 C -0.003133 26 C -0.090725 27 C 0.000613 28 C -0.050552 29 C -0.002552 30 C -0.091406 31 H 0.047297 32 H 0.025211 33 H 0.027957 34 H 0.021207 35 H 0.075740 36 O -0.657985 37 H 0.257918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.572555 2 C -0.030491 3 C -0.071824 4 C 0.842716 5 C -0.089642 9 O -0.697366 14 C -0.050071 15 C -0.015235 16 C 0.006456 17 C -0.015060 18 C 0.015872 19 C -0.027504 25 C -0.003133 26 C -0.014985 27 C 0.021821 28 C -0.022594 29 C 0.022659 30 C -0.044108 36 O -0.400067 Electronic spatial extent (au): = 5540.3393 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2994 Y= 1.3595 Z= 0.7172 Tot= 1.5659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.1662 YY= -117.0997 ZZ= -110.8598 XY= 9.4228 XZ= 4.1418 YZ= -3.5807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2090 YY= -5.7245 ZZ= 0.5154 XY= 9.4228 XZ= 4.1418 YZ= -3.5807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7131 YYY= 38.1000 ZZZ= 3.9884 XYY= -20.7979 XXY= -0.7245 XXZ= 20.4910 XZZ= 2.8441 YZZ= -0.8125 YYZ= 8.0544 XYZ= -20.5345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3863.6217 YYYY= -2624.5955 ZZZZ= -706.1514 XXXY= 38.6422 XXXZ= 20.2679 YYYX= 98.5184 YYYZ= -19.4568 ZZZX= -1.1222 ZZZY= -20.0366 XXYY= -1262.8022 XXZZ= -845.7051 YYZZ= -525.3566 XXYZ= 0.9876 YYXZ= 67.3601 ZZXY= 1.3903 N-N= 1.375824714643D+03 E-N=-4.635247432673D+03 KE= 8.059121434313D+02 Exact polarizability: 217.895 16.982 217.511 5.242 14.051 172.958 Approx polarizability: 291.967 21.736 334.070 10.198 38.450 309.648 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 --- -2.2027 -0.0004 -0.0003 0.0005 2.6973 3.8833 Low frequencies --- 21.4218 33.5529 40.5775 Diagonal vibrational polarizability: 79.1828492 84.7157395 243.1982559 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 -- 21.4190 33.5505 40.5746 Red. masses -- 3.0518 3.8893 3.5981 Frc consts -- 0.0008 0.0026 0.0035 IR Inten -- 5.1466 0.1155 0.0328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 0.02 -0.01 0.00 -0.02 0.04 2 6 0.00 0.01 -0.04 0.01 0.01 -0.02 -0.01 -0.05 0.07 3 6 0.01 0.02 -0.05 0.02 -0.01 -0.01 -0.00 -0.04 0.06 4 6 -0.00 -0.03 0.03 0.00 -0.05 0.05 0.00 0.02 -0.04 5 6 0.00 0.09 -0.19 0.01 -0.09 0.08 0.00 0.09 -0.15 6 1 0.00 -0.02 0.13 -0.01 -0.11 0.10 0.01 0.09 -0.11 7 1 -0.02 -0.17 -0.59 0.05 -0.10 0.09 -0.06 0.04 -0.26 8 1 0.04 0.55 -0.31 -0.01 -0.09 0.08 0.05 0.21 -0.19 9 8 -0.01 -0.16 0.26 -0.01 -0.06 0.06 0.01 0.02 -0.04 10 1 0.02 -0.00 -0.10 0.05 -0.02 -0.03 -0.04 -0.01 0.12 11 1 -0.01 0.07 -0.05 -0.00 0.02 -0.01 0.03 -0.11 0.06 12 1 0.02 0.01 -0.04 -0.00 0.01 -0.04 -0.02 -0.04 0.09 13 1 -0.01 0.02 -0.04 0.02 0.03 -0.02 0.00 -0.08 0.07 14 6 0.00 0.00 -0.02 0.02 0.01 0.01 -0.01 -0.00 0.03 15 6 0.00 -0.00 -0.02 -0.00 0.16 -0.15 -0.02 0.03 -0.00 16 6 0.00 -0.00 -0.02 -0.00 0.16 -0.15 -0.02 0.06 -0.03 17 6 0.00 0.00 -0.02 0.02 0.01 0.01 -0.02 0.06 -0.02 18 6 0.00 0.00 -0.02 0.04 -0.14 0.18 -0.01 0.03 0.02 19 6 0.00 0.00 -0.02 0.04 -0.14 0.17 -0.00 -0.00 0.04 20 1 0.00 0.00 -0.02 0.05 -0.25 0.30 0.01 -0.03 0.07 21 1 0.00 0.00 -0.02 0.05 -0.26 0.31 -0.00 0.02 0.03 22 1 0.00 0.00 -0.02 0.01 0.02 0.01 -0.02 0.08 -0.04 23 1 0.00 -0.00 -0.01 -0.02 0.28 -0.28 -0.03 0.09 -0.05 24 1 0.00 -0.00 -0.02 -0.02 0.27 -0.28 -0.02 0.03 -0.01 25 6 -0.00 0.01 0.00 -0.00 0.02 -0.03 0.02 -0.03 0.02 26 6 0.01 -0.01 0.02 -0.03 0.03 -0.03 -0.18 0.01 0.03 27 6 0.00 -0.00 0.04 -0.07 0.03 -0.04 -0.18 0.01 0.01 28 6 -0.01 0.02 0.05 -0.07 0.02 -0.05 0.01 -0.04 -0.02 29 6 -0.03 0.04 0.03 -0.04 0.00 -0.04 0.20 -0.09 -0.04 30 6 -0.02 0.03 0.01 -0.01 0.00 -0.03 0.20 -0.08 -0.02 31 1 -0.03 0.04 0.00 0.01 -0.01 -0.02 0.35 -0.12 -0.04 32 1 -0.04 0.06 0.04 -0.05 -0.01 -0.04 0.36 -0.13 -0.07 33 1 -0.02 0.03 0.06 -0.10 0.02 -0.05 0.01 -0.05 -0.04 34 1 0.01 -0.01 0.05 -0.09 0.04 -0.05 -0.33 0.04 0.03 35 1 0.02 -0.03 0.01 -0.02 0.04 -0.03 -0.32 0.05 0.06 36 8 0.01 -0.02 -0.02 0.04 0.03 -0.02 -0.01 0.00 0.04 37 1 0.03 -0.03 -0.03 0.10 0.01 -0.01 -0.03 0.01 0.06 4 5 6 A A A Frequencies -- 42.8422 62.2648 69.2693 Red. masses -- 4.0976 4.7478 4.5094 Frc consts -- 0.0044 0.0108 0.0127 IR Inten -- 0.0164 0.0519 2.6107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.05 -0.05 0.05 -0.06 -0.00 -0.07 -0.07 2 6 -0.03 -0.03 0.09 -0.05 0.06 -0.07 -0.01 -0.05 -0.12 3 6 -0.04 -0.01 0.10 -0.05 0.06 -0.07 -0.03 0.04 -0.14 4 6 -0.01 0.09 0.00 -0.06 0.02 -0.00 0.06 0.07 0.03 5 6 -0.02 0.19 -0.08 -0.06 -0.00 0.03 0.01 0.17 0.16 6 1 0.01 0.20 -0.04 -0.06 -0.02 0.05 0.10 0.26 0.13 7 1 -0.10 0.14 -0.18 -0.02 -0.01 0.04 -0.03 0.26 0.29 8 1 0.00 0.30 -0.11 -0.08 -0.01 0.04 -0.10 0.06 0.21 9 8 0.03 0.09 -0.02 -0.06 0.01 0.02 0.19 0.02 0.07 10 1 -0.09 0.03 0.18 -0.03 0.04 -0.11 -0.07 0.02 -0.24 11 1 -0.02 -0.09 0.10 -0.07 0.11 -0.07 -0.08 0.17 -0.14 12 1 -0.03 -0.03 0.10 -0.04 0.06 -0.08 0.04 -0.05 -0.11 13 1 -0.01 -0.04 0.09 -0.05 0.07 -0.07 -0.04 -0.06 -0.12 14 6 -0.04 -0.02 0.02 -0.04 0.02 -0.05 -0.03 -0.02 -0.03 15 6 -0.03 0.05 -0.06 -0.02 -0.00 -0.03 -0.12 -0.01 -0.02 16 6 -0.02 0.06 -0.10 -0.00 -0.12 0.06 -0.15 0.06 0.04 17 6 -0.03 0.00 -0.06 -0.01 -0.21 0.13 -0.10 0.11 0.08 18 6 -0.04 -0.07 0.03 -0.03 -0.18 0.10 -0.01 0.09 0.08 19 6 -0.05 -0.08 0.07 -0.05 -0.06 0.00 0.02 0.03 0.02 20 1 -0.06 -0.13 0.13 -0.07 -0.04 -0.01 0.09 0.02 0.02 21 1 -0.05 -0.12 0.06 -0.04 -0.24 0.15 0.04 0.13 0.12 22 1 -0.03 0.01 -0.09 0.01 -0.31 0.21 -0.12 0.16 0.12 23 1 -0.01 0.12 -0.16 0.02 -0.14 0.08 -0.22 0.07 0.04 24 1 -0.02 0.10 -0.09 -0.02 0.05 -0.08 -0.16 -0.04 -0.05 25 6 -0.01 -0.03 0.02 -0.02 0.06 -0.03 -0.00 -0.06 -0.04 26 6 0.14 -0.04 -0.02 -0.05 0.03 0.01 -0.01 -0.08 -0.01 27 6 0.23 -0.06 -0.06 0.08 0.03 0.04 -0.00 -0.08 0.02 28 6 0.16 -0.08 -0.06 0.23 0.05 0.03 0.02 -0.05 0.02 29 6 -0.01 -0.07 -0.01 0.23 0.08 -0.01 0.04 -0.03 -0.00 30 6 -0.09 -0.04 0.03 0.11 0.08 -0.04 0.02 -0.03 -0.03 31 1 -0.21 -0.04 0.06 0.13 0.11 -0.07 0.03 -0.02 -0.06 32 1 -0.06 -0.08 -0.01 0.34 0.10 -0.02 0.06 -0.00 -0.00 33 1 0.23 -0.10 -0.09 0.33 0.04 0.04 0.04 -0.04 0.05 34 1 0.35 -0.07 -0.10 0.06 0.00 0.07 -0.01 -0.09 0.04 35 1 0.20 -0.03 -0.03 -0.14 0.01 0.02 -0.03 -0.11 -0.02 36 8 -0.08 0.01 0.05 -0.05 0.02 -0.06 0.05 -0.12 -0.08 37 1 -0.05 0.00 0.06 -0.06 0.02 -0.08 0.03 -0.12 -0.09 7 8 9 A A A Frequencies -- 84.3847 115.4371 179.5424 Red. masses -- 1.3085 2.3973 2.7920 Frc consts -- 0.0055 0.0188 0.0530 IR Inten -- 1.2368 2.0210 0.5280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.01 0.01 -0.06 0.00 0.00 -0.01 2 6 0.00 -0.00 -0.02 0.00 -0.03 -0.01 0.01 0.12 -0.16 3 6 -0.01 -0.04 0.05 -0.01 -0.16 0.18 -0.01 -0.03 0.08 4 6 0.01 -0.01 0.02 0.02 -0.04 0.04 -0.02 0.00 0.02 5 6 -0.00 -0.02 0.07 0.00 0.07 -0.05 -0.02 0.01 -0.00 6 1 -0.02 -0.21 0.55 0.06 0.21 -0.30 -0.01 0.04 -0.07 7 1 0.16 -0.34 -0.37 -0.18 0.23 0.13 -0.06 0.05 0.05 8 1 -0.13 0.52 -0.05 0.09 -0.16 -0.00 0.01 -0.05 0.01 9 8 0.03 0.04 -0.08 0.06 -0.04 0.01 -0.03 0.00 0.02 10 1 0.02 -0.02 0.14 0.02 -0.07 0.45 0.08 0.05 0.36 11 1 -0.04 -0.13 0.06 -0.08 -0.43 0.20 -0.14 -0.31 0.11 12 1 -0.03 -0.01 -0.07 -0.10 -0.04 -0.11 -0.03 0.05 -0.43 13 1 0.03 0.04 -0.02 0.11 0.07 -0.02 0.08 0.40 -0.16 14 6 -0.00 0.01 -0.01 -0.00 0.03 -0.07 0.01 -0.05 0.07 15 6 -0.01 -0.00 -0.00 -0.02 0.02 -0.05 0.02 -0.05 0.07 16 6 -0.01 -0.01 0.02 -0.03 -0.02 0.03 0.02 0.00 0.00 17 6 -0.01 -0.00 0.03 -0.01 -0.04 0.08 0.01 0.05 -0.06 18 6 0.00 0.01 0.02 0.01 -0.00 0.04 0.00 0.02 -0.02 19 6 0.01 0.01 -0.00 0.02 0.04 -0.04 0.01 -0.04 0.05 20 1 0.01 0.02 -0.01 0.03 0.05 -0.06 0.00 -0.05 0.06 21 1 0.01 0.01 0.02 0.03 -0.01 0.07 -0.00 0.04 -0.05 22 1 -0.01 -0.01 0.05 -0.01 -0.08 0.15 0.00 0.12 -0.13 23 1 -0.02 -0.01 0.03 -0.04 -0.04 0.06 0.02 0.01 -0.01 24 1 -0.02 -0.00 -0.01 -0.03 0.03 -0.08 0.03 -0.06 0.10 25 6 0.01 0.00 -0.01 0.04 0.01 -0.05 -0.10 0.02 0.03 26 6 0.00 -0.00 -0.01 0.03 -0.00 -0.03 -0.11 0.04 0.01 27 6 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 -0.03 28 6 -0.01 0.01 0.00 -0.05 0.05 0.02 0.10 -0.02 -0.05 29 6 -0.01 0.01 -0.00 -0.03 0.06 -0.00 0.02 -0.02 -0.02 30 6 0.00 0.01 -0.01 0.02 0.04 -0.04 -0.09 0.01 0.02 31 1 0.00 0.01 -0.01 0.03 0.06 -0.06 -0.13 0.01 0.03 32 1 -0.01 0.02 -0.00 -0.05 0.09 0.01 0.06 -0.04 -0.03 33 1 -0.02 0.01 0.01 -0.10 0.06 0.05 0.23 -0.04 -0.08 34 1 -0.01 -0.00 0.00 -0.02 -0.00 0.03 0.03 0.02 -0.04 35 1 0.01 -0.01 -0.01 0.05 -0.03 -0.04 -0.14 0.05 0.02 36 8 0.00 -0.01 -0.02 -0.04 0.01 -0.05 0.14 -0.08 -0.02 37 1 -0.03 0.00 -0.02 -0.12 0.04 -0.05 0.10 -0.06 -0.03 10 11 12 A A A Frequencies -- 196.2913 214.0534 223.9999 Red. masses -- 4.8661 4.6448 5.1129 Frc consts -- 0.1105 0.1254 0.1512 IR Inten -- 7.1786 5.6792 0.3874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.05 -0.02 0.00 -0.02 -0.03 0.04 0.06 2 6 -0.12 -0.09 -0.02 0.07 -0.01 0.09 0.02 0.07 -0.02 3 6 -0.07 -0.17 -0.12 0.12 -0.01 0.04 0.09 -0.03 -0.06 4 6 0.00 -0.12 -0.07 0.13 -0.02 0.00 0.13 -0.06 -0.05 5 6 -0.09 0.11 0.07 0.17 -0.09 -0.05 0.13 -0.06 -0.02 6 1 0.08 0.23 0.16 0.10 -0.15 -0.09 0.12 -0.07 -0.03 7 1 -0.18 0.15 0.09 0.21 -0.11 -0.07 0.16 -0.05 -0.01 8 1 -0.26 0.14 0.08 0.25 -0.10 -0.06 0.13 -0.08 -0.02 9 8 0.20 -0.16 -0.08 0.11 -0.01 -0.01 0.19 -0.09 -0.03 10 1 -0.08 -0.18 -0.15 0.10 -0.01 0.01 0.14 -0.04 -0.06 11 1 -0.04 -0.13 -0.13 0.17 0.02 0.03 0.12 -0.04 -0.06 12 1 -0.19 -0.06 0.03 0.07 0.01 0.18 -0.00 0.05 -0.10 13 1 -0.20 -0.11 -0.01 0.07 -0.12 0.09 -0.02 0.16 -0.02 14 6 -0.04 0.02 0.12 -0.02 -0.12 0.02 -0.04 0.10 -0.06 15 6 0.03 0.01 0.12 -0.08 -0.12 0.04 -0.03 0.11 -0.08 16 6 0.07 -0.01 -0.01 -0.11 -0.02 0.00 -0.02 0.02 -0.00 17 6 0.01 -0.02 -0.11 -0.09 0.07 -0.05 -0.03 -0.09 0.07 18 6 -0.08 -0.05 -0.05 -0.03 0.00 0.01 -0.05 -0.00 -0.01 19 6 -0.10 -0.03 0.07 -0.00 -0.11 0.05 -0.07 0.10 -0.09 20 1 -0.19 -0.04 0.10 0.03 -0.14 0.08 -0.10 0.14 -0.13 21 1 -0.13 -0.08 -0.11 -0.00 0.05 0.01 -0.06 -0.04 0.01 22 1 0.03 -0.01 -0.22 -0.12 0.18 -0.12 -0.01 -0.20 0.18 23 1 0.16 -0.01 -0.03 -0.15 -0.00 -0.01 0.00 -0.01 0.02 24 1 0.07 0.02 0.17 -0.10 -0.18 0.05 -0.03 0.16 -0.11 25 6 0.02 0.04 0.00 -0.12 0.01 -0.08 -0.07 0.06 0.15 26 6 0.02 0.06 -0.00 -0.12 -0.02 -0.04 -0.08 0.12 0.09 27 6 0.01 0.06 0.00 -0.00 -0.02 0.04 -0.01 0.08 -0.05 28 6 -0.00 0.07 0.00 0.10 0.05 0.04 0.07 -0.04 -0.09 29 6 0.01 0.06 0.01 0.01 0.11 0.00 -0.02 -0.10 0.00 30 6 0.02 0.05 0.00 -0.11 0.09 -0.07 -0.10 -0.04 0.14 31 1 0.03 0.06 -0.01 -0.15 0.15 -0.12 -0.16 -0.09 0.22 32 1 0.01 0.06 0.01 0.06 0.17 0.01 -0.01 -0.19 -0.02 33 1 -0.01 0.07 0.00 0.23 0.05 0.08 0.17 -0.09 -0.19 34 1 0.00 0.06 0.01 0.02 -0.07 0.09 0.01 0.14 -0.12 35 1 0.02 0.07 -0.00 -0.17 -0.07 -0.04 -0.11 0.21 0.12 36 8 0.10 0.12 0.03 -0.08 0.17 -0.02 -0.12 -0.11 0.06 37 1 0.09 0.16 0.12 0.18 0.10 0.05 -0.17 -0.12 -0.04 13 14 15 A A A Frequencies -- 266.2270 283.0927 297.3201 Red. masses -- 4.2362 1.1159 4.5803 Frc consts -- 0.1769 0.0527 0.2386 IR Inten -- 0.2956 112.1381 3.6432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 2 6 0.04 0.08 -0.07 -0.00 -0.00 0.01 0.01 -0.01 -0.02 3 6 0.05 0.05 0.03 -0.00 -0.01 0.01 0.02 0.02 0.03 4 6 0.06 0.04 0.02 -0.01 -0.00 0.00 0.04 0.04 0.02 5 6 0.11 -0.07 -0.04 -0.01 0.01 0.01 0.08 -0.05 -0.03 6 1 0.01 -0.14 -0.09 -0.00 0.02 0.01 -0.01 -0.11 -0.07 7 1 0.18 -0.08 -0.04 -0.03 0.01 0.01 0.13 -0.07 -0.03 8 1 0.21 -0.10 -0.04 -0.02 0.01 0.01 0.16 -0.07 -0.03 9 8 0.01 0.05 0.04 -0.01 0.00 -0.00 0.01 0.04 0.03 10 1 0.08 0.08 0.13 -0.01 -0.01 0.02 0.00 0.04 0.05 11 1 -0.01 -0.04 0.04 0.01 -0.01 0.01 -0.01 -0.00 0.03 12 1 0.06 0.03 -0.20 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 13 1 0.07 0.21 -0.07 0.00 -0.01 0.01 0.05 0.01 -0.02 14 6 -0.10 0.00 0.05 -0.00 0.01 -0.02 -0.07 0.13 0.08 15 6 -0.11 -0.02 0.07 -0.01 0.02 -0.03 0.01 0.19 0.02 16 6 -0.10 -0.03 0.00 -0.01 -0.01 0.00 0.07 0.06 -0.01 17 6 -0.15 -0.03 -0.08 -0.01 -0.02 0.02 0.02 -0.10 0.04 18 6 -0.16 -0.07 -0.04 -0.00 0.01 -0.02 -0.10 -0.01 -0.04 19 6 -0.16 -0.06 0.04 -0.00 0.02 -0.03 -0.14 0.15 -0.02 20 1 -0.23 -0.08 0.08 0.01 0.00 -0.02 -0.24 0.22 -0.07 21 1 -0.18 -0.07 -0.05 0.00 0.01 -0.01 -0.16 -0.07 -0.09 22 1 -0.14 -0.01 -0.15 -0.00 -0.04 0.05 0.06 -0.26 0.09 23 1 -0.04 -0.03 -0.01 -0.01 -0.02 0.01 0.17 0.05 -0.02 24 1 -0.09 -0.03 0.09 -0.02 0.02 -0.04 0.07 0.28 0.02 25 6 0.11 0.01 0.03 0.00 -0.00 0.01 -0.04 -0.08 -0.10 26 6 0.18 0.03 -0.01 0.00 -0.00 0.01 -0.07 -0.16 -0.02 27 6 0.04 0.05 -0.03 -0.01 -0.00 0.01 -0.02 -0.16 0.07 28 6 -0.13 0.05 -0.01 0.00 -0.02 0.00 0.03 -0.11 0.08 29 6 0.03 -0.01 -0.01 0.00 -0.02 0.01 -0.02 -0.03 0.00 30 6 0.18 -0.02 0.01 -0.01 -0.01 0.02 -0.06 -0.05 -0.09 31 1 0.27 -0.05 0.01 -0.02 -0.02 0.03 -0.08 -0.02 -0.12 32 1 0.01 -0.04 -0.01 0.01 -0.03 0.00 -0.00 0.06 0.02 33 1 -0.33 0.07 -0.01 0.01 -0.02 -0.01 0.09 -0.10 0.13 34 1 0.02 0.07 -0.05 -0.02 0.00 0.00 -0.02 -0.20 0.11 35 1 0.25 0.05 -0.01 0.01 0.01 0.01 -0.11 -0.25 -0.05 36 8 0.06 -0.05 -0.00 0.01 0.05 -0.01 0.18 0.10 -0.03 37 1 0.13 -0.09 -0.03 0.93 -0.33 -0.08 -0.09 0.25 0.11 16 17 18 A A A Frequencies -- 333.2878 357.6143 413.5662 Red. masses -- 4.1412 3.8555 2.8474 Frc consts -- 0.2710 0.2905 0.2869 IR Inten -- 4.6538 14.1731 0.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.01 0.04 0.02 0.03 -0.01 0.00 -0.00 2 6 0.01 -0.18 0.14 0.03 0.06 -0.02 -0.00 0.00 -0.00 3 6 -0.01 -0.02 0.06 0.02 0.01 -0.01 -0.00 -0.00 0.00 4 6 -0.01 0.02 0.06 -0.02 -0.02 -0.02 0.00 0.00 0.00 5 6 0.01 -0.00 -0.01 -0.05 0.03 0.02 0.00 -0.00 -0.00 6 1 -0.02 -0.02 -0.04 0.02 0.08 0.06 -0.00 -0.01 -0.00 7 1 -0.01 -0.02 -0.04 -0.08 0.05 0.04 0.00 -0.00 -0.00 8 1 0.08 0.01 -0.02 -0.13 0.04 0.03 0.01 -0.00 -0.00 9 8 -0.05 0.06 0.01 -0.03 -0.02 -0.01 0.00 0.00 -0.00 10 1 -0.13 -0.05 -0.11 0.07 0.01 0.04 -0.00 0.00 0.01 11 1 0.03 0.14 0.04 0.02 -0.06 -0.01 -0.00 -0.00 0.00 12 1 -0.01 -0.08 0.48 0.02 0.04 -0.10 0.00 0.00 0.00 13 1 0.05 -0.53 0.14 -0.00 0.15 -0.02 -0.01 -0.00 -0.00 14 6 -0.01 -0.01 -0.02 0.04 -0.10 -0.06 -0.00 0.01 -0.01 15 6 -0.05 0.01 -0.05 -0.08 -0.07 -0.12 0.02 -0.14 0.15 16 6 -0.06 -0.01 -0.03 -0.13 -0.01 -0.06 -0.01 0.13 -0.14 17 6 -0.06 -0.05 0.02 -0.09 -0.05 0.05 0.00 0.01 -0.01 18 6 -0.04 -0.02 -0.03 0.01 -0.01 -0.03 0.02 -0.14 0.15 19 6 -0.03 0.01 -0.07 0.04 -0.04 -0.13 -0.02 0.14 -0.14 20 1 -0.05 0.04 -0.10 0.07 0.03 -0.21 -0.04 0.29 -0.31 21 1 -0.02 -0.00 -0.03 0.07 0.06 0.00 0.03 -0.31 0.33 22 1 -0.06 -0.09 0.07 -0.11 -0.05 0.15 0.00 0.03 -0.03 23 1 -0.06 0.00 -0.04 -0.19 0.02 -0.08 -0.03 0.29 -0.31 24 1 -0.07 0.01 -0.07 -0.14 -0.10 -0.19 0.04 -0.31 0.35 25 6 0.01 0.03 0.02 0.01 0.01 0.08 -0.00 0.00 -0.00 26 6 -0.05 0.10 -0.01 0.02 0.02 0.07 0.04 -0.01 -0.01 27 6 -0.01 0.10 -0.04 0.01 0.00 0.03 -0.03 0.01 0.01 28 6 0.07 0.09 -0.05 -0.01 -0.06 0.02 -0.00 0.00 0.00 29 6 -0.02 0.08 -0.00 -0.00 -0.08 0.04 0.04 -0.00 -0.01 30 6 -0.06 0.08 0.03 0.02 -0.06 0.08 -0.03 0.01 0.00 31 1 -0.10 0.09 0.03 0.03 -0.10 0.12 -0.08 0.01 0.01 32 1 -0.04 0.04 -0.01 -0.01 -0.11 0.04 0.08 -0.01 -0.01 33 1 0.17 0.07 -0.08 -0.03 -0.07 -0.02 -0.01 0.00 0.00 34 1 -0.02 0.10 -0.04 0.01 0.04 -0.01 -0.08 0.01 0.01 35 1 -0.08 0.14 0.01 0.03 0.05 0.08 0.08 -0.01 -0.01 36 8 0.26 -0.16 -0.02 0.17 0.23 0.02 -0.01 -0.00 -0.00 37 1 0.01 -0.06 -0.01 -0.28 0.51 0.30 0.08 -0.05 -0.02 19 20 21 A A A Frequencies -- 416.1401 429.6144 452.6137 Red. masses -- 2.8731 3.3430 3.5925 Frc consts -- 0.2931 0.3635 0.4336 IR Inten -- 0.9061 5.5512 2.4373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.03 -0.01 0.07 -0.05 -0.07 0.13 2 6 -0.00 -0.00 0.00 0.14 0.14 0.10 -0.11 -0.00 -0.02 3 6 -0.00 -0.00 -0.00 0.17 0.05 0.03 -0.10 -0.01 -0.03 4 6 0.00 0.00 0.00 0.00 -0.11 -0.05 -0.01 0.08 -0.04 5 6 0.00 -0.00 -0.00 -0.10 0.09 0.05 0.04 -0.05 -0.02 6 1 -0.00 -0.01 -0.00 0.17 0.29 0.17 -0.13 -0.19 -0.04 7 1 0.01 -0.00 -0.00 -0.27 0.15 0.08 0.23 -0.09 0.00 8 1 0.01 -0.00 -0.00 -0.34 0.16 0.06 0.09 -0.12 -0.01 9 8 0.00 0.00 0.00 -0.07 -0.09 -0.06 0.07 0.02 0.04 10 1 -0.01 -0.00 -0.00 0.30 0.00 -0.04 -0.17 0.05 0.11 11 1 -0.00 -0.00 -0.00 0.29 0.06 0.02 -0.11 -0.14 -0.02 12 1 -0.00 -0.00 0.00 0.20 0.10 0.02 -0.08 -0.06 -0.19 13 1 -0.01 0.01 0.00 0.14 0.18 0.09 -0.21 0.21 -0.01 14 6 0.00 -0.00 0.00 0.01 -0.03 0.05 0.02 -0.15 0.10 15 6 -0.00 0.02 -0.03 -0.02 0.03 -0.00 0.01 -0.01 -0.07 16 6 0.00 -0.02 0.02 -0.03 0.03 -0.01 -0.00 0.04 -0.07 17 6 0.00 -0.00 0.00 -0.04 -0.04 0.03 0.04 -0.07 0.11 18 6 -0.00 0.02 -0.03 -0.04 0.01 -0.02 0.04 0.07 -0.05 19 6 0.00 -0.02 0.03 -0.03 0.01 -0.03 0.04 0.02 -0.06 20 1 0.01 -0.05 0.05 -0.06 0.05 -0.06 0.08 0.12 -0.18 21 1 -0.00 0.06 -0.06 -0.04 0.04 -0.05 0.04 0.17 -0.14 22 1 0.00 -0.00 0.01 -0.03 -0.09 0.06 0.04 -0.14 0.22 23 1 0.00 -0.05 0.05 -0.02 0.06 -0.05 -0.06 0.14 -0.17 24 1 -0.01 0.06 -0.06 -0.02 0.05 -0.04 -0.01 0.06 -0.17 25 6 -0.01 0.00 -0.00 -0.04 -0.02 -0.06 -0.11 -0.03 -0.02 26 6 0.20 -0.03 -0.04 -0.00 -0.05 -0.07 0.01 -0.02 -0.08 27 6 -0.19 0.03 0.03 0.00 -0.03 -0.01 0.05 0.00 -0.04 28 6 -0.01 0.00 0.00 -0.02 0.04 0.01 -0.06 0.10 -0.00 29 6 0.20 -0.03 -0.03 0.02 0.05 -0.03 0.05 0.07 -0.01 30 6 -0.19 0.03 0.03 0.00 0.03 -0.08 0.04 0.04 -0.05 31 1 -0.44 0.08 0.07 0.02 0.06 -0.13 0.13 0.08 -0.13 32 1 0.43 -0.07 -0.07 0.05 0.09 -0.03 0.13 0.06 -0.03 33 1 -0.03 0.01 0.01 -0.03 0.05 0.06 -0.12 0.12 0.04 34 1 -0.43 0.07 0.07 0.02 -0.08 0.03 0.13 -0.06 -0.00 35 1 0.44 -0.07 -0.07 0.02 -0.09 -0.08 0.08 -0.01 -0.09 36 8 0.01 -0.00 0.00 0.01 -0.10 0.09 0.01 -0.03 0.17 37 1 -0.08 0.04 0.02 0.02 -0.14 -0.01 0.12 -0.07 0.18 22 23 24 A A A Frequencies -- 480.6541 504.5880 545.8786 Red. masses -- 2.0713 3.2566 4.2047 Frc consts -- 0.2819 0.4885 0.7382 IR Inten -- 0.7850 0.2200 17.3505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.08 -0.09 0.05 0.02 0.08 0.10 2 6 -0.02 0.04 -0.02 0.04 -0.07 -0.11 -0.09 0.14 0.09 3 6 -0.02 -0.00 0.03 0.00 -0.03 -0.04 -0.08 0.06 0.02 4 6 -0.02 -0.12 0.23 0.01 -0.02 0.06 -0.07 0.03 0.00 5 6 -0.01 -0.01 -0.03 0.02 0.02 0.01 -0.09 -0.06 -0.04 6 1 0.01 0.09 -0.25 0.05 0.06 -0.04 -0.25 -0.18 -0.11 7 1 -0.36 -0.03 -0.20 -0.08 0.02 -0.03 0.02 -0.10 -0.05 8 1 0.34 0.11 -0.10 0.08 0.06 -0.01 0.04 -0.11 -0.04 9 8 0.05 0.04 -0.09 -0.06 0.04 -0.00 0.15 -0.02 -0.00 10 1 0.10 -0.18 -0.42 -0.01 -0.06 -0.14 -0.03 0.04 0.02 11 1 -0.12 0.49 0.00 -0.09 0.11 -0.04 -0.02 0.05 0.02 12 1 -0.06 0.02 -0.10 0.10 -0.16 -0.40 -0.10 0.11 0.00 13 1 0.01 0.11 -0.02 -0.00 0.25 -0.10 -0.16 0.24 0.09 14 6 -0.00 -0.02 0.01 0.02 -0.03 0.07 0.03 0.11 -0.15 15 6 0.01 -0.01 -0.01 -0.02 0.02 0.03 -0.02 -0.01 -0.05 16 6 0.00 0.00 -0.01 -0.02 0.03 -0.02 -0.04 -0.07 0.07 17 6 0.01 -0.00 0.01 -0.03 -0.05 0.02 -0.06 0.08 -0.09 18 6 0.01 0.01 -0.00 -0.02 -0.00 -0.03 0.03 -0.07 0.04 19 6 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.04 -0.03 -0.06 20 1 0.02 0.02 -0.02 -0.05 0.03 -0.03 0.05 -0.16 0.08 21 1 0.01 0.03 -0.02 -0.02 0.04 -0.07 0.09 -0.19 0.25 22 1 0.01 -0.01 0.02 -0.03 -0.08 0.05 -0.07 0.12 -0.10 23 1 -0.01 0.02 -0.02 0.01 0.07 -0.08 -0.03 -0.22 0.24 24 1 0.01 0.01 -0.02 -0.03 0.04 -0.01 -0.05 -0.16 0.03 25 6 -0.05 0.01 0.01 0.24 -0.08 -0.03 0.12 -0.01 -0.07 26 6 0.01 -0.00 0.00 -0.00 0.00 -0.04 0.01 -0.05 -0.04 27 6 0.02 -0.01 -0.00 -0.11 0.03 -0.01 -0.06 -0.04 0.02 28 6 -0.04 0.00 0.01 0.16 0.03 -0.04 0.08 -0.04 0.01 29 6 0.02 -0.01 -0.01 -0.09 0.05 0.03 -0.06 0.02 -0.03 30 6 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.01 -0.09 31 1 0.06 -0.01 -0.01 -0.23 0.09 0.02 -0.13 0.03 -0.07 32 1 0.07 -0.01 -0.01 -0.34 0.07 0.06 -0.20 0.11 0.01 33 1 -0.07 0.01 0.01 0.25 0.02 -0.05 0.10 -0.03 0.05 34 1 0.07 -0.01 -0.01 -0.35 0.04 0.06 -0.21 -0.03 0.06 35 1 0.04 -0.01 -0.01 -0.19 0.07 0.00 -0.12 -0.09 -0.03 36 8 0.01 -0.00 -0.00 -0.09 0.04 0.08 0.09 -0.05 0.16 37 1 -0.00 0.01 0.01 0.01 0.01 0.11 0.05 -0.08 0.05 25 26 27 A A A Frequencies -- 584.1386 629.7810 636.3733 Red. masses -- 3.7352 3.9773 6.3402 Frc consts -- 0.7509 0.9294 1.5128 IR Inten -- 23.4165 11.5300 0.6522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.08 -0.01 0.18 0.00 -0.00 0.03 -0.01 2 6 0.03 0.09 0.06 -0.15 0.08 0.03 -0.03 0.03 0.02 3 6 -0.02 0.11 0.07 -0.03 -0.09 -0.05 0.00 -0.00 0.00 4 6 -0.09 0.03 -0.01 0.07 -0.04 0.00 0.01 -0.01 -0.00 5 6 -0.17 -0.08 -0.05 0.18 0.07 0.04 0.02 0.01 0.01 6 1 -0.32 -0.19 -0.09 0.29 0.14 0.07 0.05 0.02 0.01 7 1 -0.06 -0.11 -0.05 0.11 0.08 0.04 0.01 0.01 0.01 8 1 -0.09 -0.12 -0.05 0.14 0.09 0.04 0.01 0.01 0.01 9 8 0.17 -0.04 -0.01 -0.11 0.01 -0.00 -0.01 -0.00 -0.00 10 1 0.04 0.11 0.10 -0.01 -0.08 -0.02 0.02 -0.00 0.00 11 1 0.04 0.03 0.07 -0.05 -0.07 -0.05 0.01 -0.01 0.00 12 1 0.06 0.13 0.23 -0.33 0.15 0.20 -0.05 0.04 0.04 13 1 0.12 -0.12 0.05 -0.23 -0.07 0.04 -0.04 -0.00 0.02 14 6 -0.00 -0.11 0.12 0.05 -0.05 0.03 -0.05 0.08 0.09 15 6 0.01 -0.04 0.04 0.04 -0.05 0.02 -0.28 0.05 0.09 16 6 0.00 0.07 -0.07 -0.00 0.07 -0.00 -0.15 -0.22 -0.20 17 6 0.02 -0.08 0.09 -0.04 -0.04 0.06 0.05 -0.10 -0.07 18 6 -0.02 0.06 -0.05 -0.02 0.03 -0.04 0.30 -0.07 -0.11 19 6 -0.01 -0.03 0.05 0.02 -0.10 -0.02 0.14 0.19 0.18 20 1 -0.02 0.10 -0.10 0.02 -0.02 -0.11 -0.01 0.22 0.19 21 1 -0.05 0.24 -0.26 0.02 0.20 -0.14 0.20 -0.13 -0.22 22 1 0.03 -0.09 0.08 -0.03 -0.04 0.01 -0.10 0.18 0.18 23 1 -0.02 0.25 -0.26 -0.03 0.20 -0.14 0.00 -0.19 -0.26 24 1 0.01 0.09 -0.08 -0.03 -0.02 -0.11 -0.17 0.17 0.15 25 6 0.10 0.03 -0.01 0.06 0.13 -0.05 0.01 0.04 0.03 26 6 0.04 0.02 0.04 0.05 0.01 0.09 0.01 -0.04 0.10 27 6 -0.04 0.02 0.03 -0.03 -0.02 0.08 -0.02 -0.09 -0.03 28 6 0.06 -0.05 -0.00 0.03 -0.15 0.03 -0.01 -0.04 -0.03 29 6 -0.05 -0.02 -0.00 -0.05 -0.00 -0.12 -0.01 0.05 -0.11 30 6 0.03 -0.01 0.00 0.02 0.01 -0.11 0.02 0.09 0.02 31 1 -0.07 -0.03 0.06 -0.05 -0.07 0.00 0.01 0.03 0.07 32 1 -0.19 0.02 0.02 -0.14 0.14 -0.07 -0.02 0.03 -0.12 33 1 0.06 -0.06 -0.02 0.02 -0.13 0.08 0.02 -0.00 0.09 34 1 -0.19 0.08 0.02 -0.14 0.09 -0.01 -0.03 -0.04 -0.08 35 1 -0.06 0.01 0.05 -0.05 -0.11 0.08 0.01 -0.02 0.10 36 8 -0.02 -0.02 -0.14 0.01 -0.06 0.02 -0.00 -0.01 0.02 37 1 -0.03 -0.03 -0.19 -0.03 -0.12 -0.20 -0.03 -0.01 -0.02 28 29 30 A A A Frequencies -- 636.9328 654.6929 713.4511 Red. masses -- 6.2749 5.2629 1.6243 Frc consts -- 1.4998 1.3291 0.4871 IR Inten -- 0.3661 15.7841 45.0801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.01 0.19 0.03 -0.01 -0.00 -0.00 0.00 2 6 -0.03 0.03 0.01 0.10 -0.10 -0.07 -0.00 0.00 -0.00 3 6 -0.00 -0.01 -0.01 -0.02 -0.03 -0.03 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.04 0.05 0.03 0.00 -0.00 0.00 5 6 0.04 0.01 0.01 -0.11 -0.04 -0.02 0.00 -0.00 0.00 6 1 0.06 0.03 0.01 -0.23 -0.12 -0.08 0.00 0.00 -0.00 7 1 0.02 0.02 0.01 -0.06 -0.06 -0.04 -0.00 -0.00 -0.00 8 1 0.03 0.02 0.01 -0.00 -0.06 -0.03 0.00 0.00 -0.00 9 8 -0.02 -0.00 -0.00 0.05 0.04 0.02 0.00 -0.00 -0.00 10 1 0.01 -0.01 0.00 -0.08 -0.01 0.01 0.00 0.00 0.00 11 1 -0.01 -0.02 -0.01 -0.09 -0.05 -0.02 -0.00 -0.00 0.00 12 1 -0.07 0.04 0.04 0.06 -0.08 -0.04 0.01 -0.00 -0.01 13 1 -0.05 -0.01 0.01 0.07 -0.12 -0.07 -0.01 0.01 -0.00 14 6 -0.01 0.02 0.03 0.22 0.08 0.06 -0.01 0.05 -0.06 15 6 -0.08 0.01 0.03 -0.03 0.12 0.14 0.01 -0.05 0.04 16 6 -0.05 -0.06 -0.07 -0.05 0.13 0.10 -0.01 0.08 -0.10 17 6 0.01 -0.04 -0.02 -0.22 -0.09 -0.03 0.01 -0.03 0.04 18 6 0.10 -0.02 -0.04 0.06 -0.10 -0.12 -0.02 0.09 -0.09 19 6 0.05 0.05 0.05 0.08 -0.10 -0.08 -0.00 -0.03 0.05 20 1 0.00 0.07 0.04 -0.14 -0.07 -0.06 0.04 -0.31 0.34 21 1 0.07 -0.02 -0.08 0.20 0.07 -0.04 0.00 -0.14 0.15 22 1 -0.03 0.05 0.06 -0.22 -0.09 -0.04 0.05 -0.38 0.42 23 1 -0.00 -0.04 -0.10 0.20 0.14 0.02 0.00 -0.15 0.15 24 1 -0.06 0.05 0.04 -0.15 0.02 0.04 0.04 -0.32 0.34 25 6 -0.02 -0.00 -0.14 -0.03 0.07 -0.02 0.03 -0.00 -0.01 26 6 -0.01 0.16 -0.24 -0.07 0.03 0.04 -0.03 0.00 0.00 27 6 0.07 0.29 0.16 0.08 -0.00 0.03 0.05 -0.01 -0.01 28 6 0.03 0.00 0.14 -0.10 -0.05 0.04 -0.02 0.00 0.00 29 6 0.01 -0.16 0.26 0.06 -0.02 -0.06 0.05 -0.01 -0.01 30 6 -0.06 -0.27 -0.15 -0.09 0.01 -0.05 -0.02 0.00 0.00 31 1 -0.08 -0.18 -0.24 0.05 -0.05 -0.04 -0.17 0.03 0.03 32 1 0.02 0.03 0.30 0.33 0.02 -0.09 -0.05 0.01 0.01 33 1 -0.05 -0.11 -0.23 -0.03 -0.06 0.03 -0.19 0.03 0.03 34 1 0.04 0.21 0.26 0.32 -0.00 -0.05 -0.05 0.01 0.01 35 1 -0.06 -0.03 -0.28 0.05 -0.06 0.01 -0.15 0.02 0.02 36 8 -0.00 -0.03 -0.01 -0.08 -0.00 0.05 0.01 0.00 0.01 37 1 -0.02 -0.05 -0.08 -0.04 -0.08 -0.11 -0.01 0.01 0.01 31 32 33 A A A Frequencies -- 716.1723 724.8963 754.8356 Red. masses -- 1.6637 4.1129 1.3717 Frc consts -- 0.5028 1.2734 0.4605 IR Inten -- 47.9520 8.1594 4.5455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.03 0.04 -0.01 -0.00 -0.01 0.00 2 6 -0.01 0.01 -0.00 -0.11 0.12 0.06 -0.03 -0.01 0.07 3 6 -0.00 0.00 -0.01 -0.04 0.03 0.01 -0.02 -0.04 0.10 4 6 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.00 0.03 -0.06 5 6 0.01 0.00 0.00 0.09 0.02 0.02 0.02 0.02 -0.03 6 1 0.01 0.01 -0.01 0.14 0.06 0.02 -0.01 -0.06 0.12 7 1 -0.02 0.00 -0.01 0.04 0.03 0.01 0.28 0.04 0.10 8 1 0.02 0.01 -0.00 0.08 0.04 0.01 -0.19 -0.09 0.03 9 8 -0.00 -0.00 -0.00 -0.02 -0.03 -0.02 -0.00 -0.02 0.01 10 1 0.01 0.01 0.03 0.03 0.03 0.06 -0.16 -0.17 -0.38 11 1 -0.02 -0.03 -0.00 -0.04 -0.03 0.01 0.20 0.42 0.05 12 1 -0.00 0.03 0.05 -0.17 0.17 0.21 -0.17 -0.11 -0.35 13 1 -0.02 -0.05 -0.00 -0.17 -0.02 0.06 0.14 0.41 0.06 14 6 0.01 0.03 -0.02 0.09 0.04 0.01 0.00 0.02 -0.02 15 6 0.00 0.00 0.03 -0.00 0.06 0.08 0.00 -0.01 0.02 16 6 -0.00 0.05 -0.02 -0.01 0.08 0.07 -0.00 0.01 0.00 17 6 -0.02 -0.02 0.01 -0.10 -0.05 -0.01 -0.01 -0.01 0.01 18 6 0.01 0.02 -0.04 0.08 -0.06 -0.06 0.01 0.00 -0.01 19 6 0.01 -0.02 0.00 0.07 -0.06 -0.04 0.01 -0.01 0.01 20 1 0.01 -0.12 0.12 -0.03 -0.02 -0.07 -0.00 -0.01 0.01 21 1 0.04 -0.06 0.07 0.16 0.10 -0.07 0.01 0.04 -0.04 22 1 -0.00 -0.16 0.16 -0.11 0.03 -0.07 -0.01 0.02 -0.03 23 1 0.03 -0.05 0.08 0.13 0.15 -0.04 0.00 0.06 -0.05 24 1 -0.00 -0.12 0.14 -0.07 0.05 -0.01 -0.00 0.01 -0.00 25 6 -0.08 -0.01 0.02 -0.01 -0.13 0.04 0.03 -0.00 -0.01 26 6 0.06 -0.02 -0.03 -0.03 -0.09 -0.12 -0.02 0.01 0.01 27 6 -0.13 0.01 0.00 -0.00 -0.10 -0.13 -0.00 0.00 0.00 28 6 0.05 0.01 -0.02 0.04 0.15 -0.05 -0.02 0.00 0.00 29 6 -0.12 0.02 0.04 0.06 -0.01 0.15 -0.00 -0.00 -0.00 30 6 0.05 -0.01 0.01 0.04 -0.01 0.15 -0.02 0.00 0.00 31 1 0.46 -0.06 -0.07 -0.17 0.12 0.08 0.03 -0.01 -0.00 32 1 0.20 -0.06 -0.02 -0.24 -0.18 0.15 0.12 -0.02 -0.02 33 1 0.55 -0.07 -0.09 -0.25 0.20 -0.01 0.11 -0.02 -0.02 34 1 0.17 -0.06 -0.02 -0.25 -0.21 0.07 0.13 -0.01 -0.02 35 1 0.42 -0.06 -0.08 -0.18 0.07 -0.06 0.04 -0.00 -0.00 36 8 -0.00 0.00 -0.01 0.01 -0.00 -0.12 0.01 -0.00 -0.05 37 1 -0.01 0.01 -0.00 -0.02 0.01 -0.11 -0.01 0.02 -0.03 34 35 36 A A A Frequencies -- 769.6021 791.4099 833.3970 Red. masses -- 2.0574 2.3388 3.2176 Frc consts -- 0.7179 0.8631 1.3167 IR Inten -- 25.6744 16.9999 0.9853 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.01 -0.01 0.00 -0.07 -0.14 -0.01 2 6 -0.01 0.02 -0.00 -0.05 0.06 0.03 -0.02 -0.06 -0.03 3 6 0.00 0.01 -0.04 -0.03 0.05 0.00 -0.13 0.25 0.11 4 6 -0.00 -0.01 0.02 -0.00 -0.03 -0.00 0.01 -0.09 -0.04 5 6 -0.00 -0.01 0.01 0.04 0.00 0.01 0.11 -0.02 0.00 6 1 0.00 0.02 -0.04 0.09 0.05 -0.00 0.40 0.19 0.10 7 1 -0.08 -0.01 -0.03 -0.02 0.01 -0.01 -0.10 0.05 0.03 8 1 0.07 0.03 -0.01 0.06 0.03 0.00 -0.08 0.09 -0.00 9 8 -0.00 0.01 -0.00 -0.00 -0.02 -0.02 0.01 -0.11 -0.07 10 1 0.05 0.05 0.11 0.01 0.07 0.09 -0.22 0.30 0.20 11 1 -0.05 -0.13 -0.02 -0.06 -0.05 0.01 -0.31 0.10 0.13 12 1 0.01 0.05 0.09 -0.01 0.07 0.09 0.27 -0.11 -0.05 13 1 -0.08 -0.06 0.00 -0.11 0.01 0.03 0.04 -0.04 -0.03 14 6 -0.03 0.09 -0.11 0.01 -0.12 0.13 -0.01 0.05 -0.06 15 6 0.01 -0.08 0.02 -0.01 0.05 -0.05 0.00 0.03 0.03 16 6 -0.00 -0.03 -0.03 0.00 -0.00 0.00 0.01 0.04 0.04 17 6 0.04 -0.05 0.07 -0.01 0.07 -0.07 -0.02 -0.03 0.02 18 6 -0.03 0.03 0.01 0.00 -0.01 0.01 0.04 -0.02 -0.02 19 6 -0.02 -0.03 0.06 -0.00 0.04 -0.05 0.03 -0.03 -0.01 20 1 0.00 0.02 0.00 -0.00 0.05 -0.06 0.02 -0.06 0.02 21 1 -0.09 0.25 -0.28 0.03 -0.24 0.26 0.07 0.11 -0.09 22 1 0.01 0.23 -0.23 0.02 -0.24 0.25 -0.04 0.11 -0.14 23 1 -0.09 0.25 -0.32 0.03 -0.27 0.30 0.07 0.12 -0.06 24 1 0.01 0.01 -0.06 -0.00 0.00 -0.01 0.00 -0.02 0.08 25 6 0.13 -0.04 -0.02 0.17 -0.03 -0.03 0.00 -0.00 -0.00 26 6 -0.07 -0.01 -0.02 -0.06 0.01 0.01 0.01 0.04 0.04 27 6 0.00 -0.03 -0.03 0.01 0.00 0.00 0.02 0.06 0.05 28 6 -0.08 0.04 0.01 -0.09 0.01 0.01 -0.01 -0.04 0.01 29 6 0.02 -0.01 0.03 0.01 -0.00 -0.00 -0.01 0.01 -0.06 30 6 -0.07 0.01 0.03 -0.06 0.01 0.01 -0.01 0.01 -0.04 31 1 0.03 0.01 -0.00 -0.04 0.00 0.02 0.00 -0.01 -0.03 32 1 0.37 -0.10 -0.04 0.36 -0.06 -0.06 0.01 0.08 -0.05 33 1 0.32 -0.02 -0.05 0.34 -0.06 -0.06 -0.00 -0.04 -0.00 34 1 0.36 -0.12 -0.04 0.36 -0.05 -0.06 0.01 0.12 -0.02 35 1 0.01 -0.01 -0.03 -0.04 0.01 0.01 0.00 0.02 0.04 36 8 0.01 0.00 0.04 -0.01 -0.01 -0.06 0.01 0.01 0.02 37 1 0.00 -0.02 -0.01 -0.02 -0.01 -0.06 0.07 0.07 0.24 37 38 39 A A A Frequencies -- 857.4535 859.9535 881.5712 Red. masses -- 1.2500 1.2523 2.3606 Frc consts -- 0.5415 0.5457 1.0809 IR Inten -- 0.1471 0.1223 15.8008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.08 0.13 -0.08 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.01 -0.12 3 6 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.08 0.03 0.11 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.02 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 -0.06 6 1 0.01 0.01 -0.00 0.00 0.00 -0.01 0.09 -0.02 0.17 7 1 -0.01 0.00 -0.00 -0.02 -0.00 -0.01 0.28 0.08 0.13 8 1 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.29 -0.10 0.02 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.02 10 1 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.06 -0.06 -0.14 11 1 -0.01 -0.00 0.00 0.01 -0.02 -0.00 -0.35 0.30 0.11 12 1 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.06 0.11 0.22 13 1 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.21 -0.35 -0.13 14 6 0.00 -0.01 0.01 0.00 0.00 -0.00 0.03 -0.02 0.03 15 6 0.00 -0.05 0.05 0.00 -0.00 0.00 0.00 -0.03 -0.02 16 6 0.01 -0.05 0.05 0.00 -0.00 0.00 -0.01 -0.03 -0.04 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.02 18 6 -0.01 0.05 -0.06 0.00 0.00 -0.00 -0.04 0.02 0.02 19 6 -0.01 0.05 -0.06 0.00 0.00 -0.00 -0.02 0.01 0.02 20 1 0.04 -0.32 0.35 0.00 -0.01 0.01 -0.03 0.10 -0.07 21 1 0.04 -0.35 0.38 0.00 -0.01 0.01 -0.07 -0.03 0.02 22 1 0.00 -0.02 0.02 -0.00 0.00 -0.01 0.03 -0.10 0.12 23 1 -0.04 0.32 -0.35 0.00 0.01 -0.01 -0.06 -0.10 0.04 24 1 -0.04 0.34 -0.37 0.00 0.01 -0.00 -0.01 0.03 -0.10 25 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.03 -0.00 26 6 0.00 -0.00 -0.00 -0.06 0.01 0.01 -0.02 -0.02 -0.03 27 6 0.00 -0.00 -0.00 -0.08 0.02 0.01 -0.02 -0.05 -0.04 28 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.01 29 6 -0.00 -0.00 0.00 0.07 -0.01 -0.01 0.02 -0.02 0.06 30 6 -0.00 0.00 0.00 0.08 -0.01 -0.02 0.00 -0.00 0.03 31 1 0.01 -0.00 -0.00 -0.50 0.08 0.09 0.01 -0.00 0.03 32 1 0.01 -0.00 -0.00 -0.47 0.08 0.08 -0.07 -0.07 0.06 33 1 0.00 -0.00 -0.00 0.06 -0.01 -0.01 -0.06 0.03 0.01 34 1 -0.01 0.00 0.00 0.51 -0.08 -0.08 0.01 -0.11 0.01 35 1 -0.01 0.00 0.00 0.43 -0.06 -0.06 0.07 -0.03 -0.05 36 8 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.12 37 1 -0.02 0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.09 -0.17 40 41 42 A A A Frequencies -- 920.7005 934.4323 948.3500 Red. masses -- 1.7273 1.5046 1.7811 Frc consts -- 0.8627 0.7740 0.9438 IR Inten -- 6.4978 4.4716 10.5460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 -0.03 -0.04 0.02 -0.01 -0.04 -0.07 -0.02 2 6 -0.01 0.01 -0.07 -0.02 -0.04 0.01 0.04 0.05 -0.01 3 6 0.06 -0.04 0.03 0.02 0.02 -0.00 -0.01 -0.03 -0.01 4 6 0.02 0.01 0.02 0.05 0.01 -0.01 -0.13 -0.02 0.02 5 6 -0.03 0.01 -0.04 -0.03 -0.06 0.00 0.05 0.13 0.03 6 1 -0.06 -0.06 0.07 0.12 0.08 -0.02 -0.35 -0.19 -0.05 7 1 0.15 0.03 0.07 -0.25 -0.02 -0.03 0.48 -0.00 0.01 8 1 -0.20 -0.09 0.01 -0.07 0.07 -0.03 0.34 -0.11 0.06 9 8 0.00 0.02 0.01 0.00 0.02 0.01 -0.01 -0.05 -0.03 10 1 0.22 -0.10 -0.07 -0.11 0.06 0.03 0.29 -0.10 -0.02 11 1 -0.03 0.08 0.02 0.09 -0.02 -0.01 0.00 -0.03 -0.01 12 1 0.01 0.06 0.13 -0.06 -0.07 -0.10 0.18 0.06 0.10 13 1 0.05 -0.22 -0.07 0.03 0.07 0.00 0.05 -0.11 -0.01 14 6 -0.04 -0.01 -0.00 -0.02 0.04 -0.05 -0.02 0.02 -0.04 15 6 -0.00 0.03 0.01 0.01 -0.07 0.08 -0.00 -0.02 0.05 16 6 0.01 0.03 0.04 0.00 0.02 -0.01 0.01 0.02 0.02 17 6 -0.01 -0.01 0.01 -0.01 0.06 -0.06 -0.01 0.03 -0.03 18 6 0.05 -0.02 -0.02 0.02 -0.01 -0.00 0.02 -0.01 -0.01 19 6 0.02 -0.01 -0.03 0.01 -0.07 0.05 0.01 -0.03 0.03 20 1 0.04 -0.08 0.03 -0.03 0.29 -0.34 -0.01 0.14 -0.16 21 1 0.09 0.01 0.00 0.02 0.04 -0.03 0.02 0.02 -0.02 22 1 -0.02 0.06 -0.06 0.04 -0.35 0.39 0.02 -0.18 0.18 23 1 0.06 0.05 0.01 0.01 -0.05 0.07 0.03 0.03 0.00 24 1 0.01 -0.03 0.09 -0.04 0.37 -0.39 -0.01 0.19 -0.17 25 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 26 6 0.07 -0.01 -0.00 0.01 -0.00 -0.01 -0.02 0.01 0.02 27 6 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.03 0.02 28 6 -0.08 0.01 0.01 -0.02 0.00 0.00 0.02 -0.01 -0.00 29 6 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.03 30 6 0.07 -0.01 -0.01 0.02 -0.00 0.00 -0.02 0.00 -0.01 31 1 -0.42 0.07 0.07 -0.08 0.02 0.02 0.11 -0.01 -0.04 32 1 0.10 -0.01 -0.02 0.01 -0.01 0.00 -0.02 0.03 -0.02 33 1 0.48 -0.08 -0.09 0.09 -0.02 -0.02 -0.11 0.01 0.01 34 1 0.00 0.02 -0.00 -0.02 -0.01 0.00 0.05 0.04 -0.01 35 1 -0.44 0.07 0.08 -0.09 0.00 0.01 0.10 -0.00 0.00 36 8 0.01 0.00 0.04 0.01 -0.00 0.02 0.00 0.00 0.02 37 1 0.03 0.03 0.13 0.01 -0.01 0.01 0.05 0.04 0.16 43 44 45 A A A Frequencies -- 950.4250 985.3535 987.7018 Red. masses -- 2.0576 1.4877 1.3825 Frc consts -- 1.0951 0.8511 0.7946 IR Inten -- 5.1388 6.0465 1.5055 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 0.02 -0.04 0.03 -0.06 0.01 -0.01 0.02 2 6 0.07 -0.02 0.05 0.01 -0.02 -0.00 -0.01 0.01 -0.00 3 6 -0.08 0.02 -0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 4 6 -0.08 -0.00 -0.03 -0.02 0.01 -0.02 0.01 -0.01 0.01 5 6 0.06 0.04 0.07 0.00 0.00 0.04 -0.00 0.00 -0.02 6 1 -0.08 -0.02 -0.13 -0.03 0.01 -0.07 0.01 -0.01 0.04 7 1 0.02 -0.05 -0.09 -0.07 -0.03 -0.06 0.05 0.02 0.03 8 1 0.41 0.07 0.02 0.17 0.05 0.00 -0.08 -0.03 0.00 9 8 -0.01 -0.05 -0.03 -0.00 -0.01 -0.00 0.00 0.01 -0.00 10 1 -0.23 0.07 0.03 -0.07 0.02 -0.01 0.06 -0.01 0.01 11 1 0.05 -0.07 -0.03 0.15 -0.01 -0.01 -0.07 0.00 0.00 12 1 0.06 -0.06 -0.10 -0.05 -0.02 -0.05 0.02 0.01 0.04 13 1 0.10 0.15 0.05 0.15 -0.00 -0.02 -0.07 -0.01 0.01 14 6 0.05 0.01 0.00 -0.02 -0.02 0.02 0.01 0.00 -0.00 15 6 0.01 -0.02 -0.01 -0.00 -0.04 0.05 0.00 -0.03 0.03 16 6 -0.02 -0.03 -0.04 -0.00 0.08 -0.06 -0.00 0.02 -0.03 17 6 0.00 -0.00 -0.00 0.01 -0.02 0.03 -0.00 -0.00 0.00 18 6 -0.05 0.02 0.03 0.02 -0.05 0.04 -0.00 -0.02 0.03 19 6 -0.01 0.02 0.02 -0.00 0.05 -0.07 -0.00 0.03 -0.02 20 1 -0.04 0.02 0.03 0.05 -0.32 0.32 0.02 -0.13 0.15 21 1 -0.08 0.01 -0.01 0.01 0.21 -0.22 -0.02 0.12 -0.13 22 1 0.00 -0.00 -0.01 -0.01 0.15 -0.15 -0.00 0.01 -0.02 23 1 -0.05 -0.05 -0.01 0.05 -0.34 0.39 0.02 -0.14 0.15 24 1 0.01 -0.01 -0.02 -0.02 0.27 -0.26 -0.02 0.14 -0.16 25 6 -0.10 0.03 0.02 0.02 0.01 -0.01 0.00 -0.01 0.00 26 6 0.07 -0.02 -0.02 0.02 -0.00 -0.01 -0.08 0.01 0.02 27 6 0.02 -0.02 -0.01 -0.03 -0.00 -0.00 0.06 -0.01 -0.01 28 6 -0.07 0.02 0.01 0.00 -0.00 -0.00 0.03 0.00 -0.00 29 6 -0.01 0.00 0.01 0.03 -0.01 0.02 -0.09 0.02 0.01 30 6 0.09 -0.02 -0.01 -0.03 0.01 0.02 0.08 -0.02 -0.02 31 1 -0.41 0.06 0.08 0.17 -0.02 -0.02 -0.44 0.07 0.07 32 1 0.04 -0.01 0.00 -0.15 -0.00 0.04 0.50 -0.07 -0.09 33 1 0.43 -0.06 -0.06 -0.02 -0.01 -0.02 -0.13 0.03 0.03 34 1 -0.16 -0.00 0.03 0.15 -0.03 -0.03 -0.30 0.05 0.05 35 1 -0.37 0.05 0.05 -0.13 0.01 0.01 0.43 -0.05 -0.06 36 8 -0.01 0.00 -0.02 0.01 0.00 0.04 -0.00 -0.00 -0.01 37 1 -0.03 -0.03 -0.13 -0.02 -0.01 -0.02 -0.00 0.01 0.02 46 47 48 A A A Frequencies -- 990.6638 1002.3324 1003.5948 Red. masses -- 1.8703 1.3040 1.3345 Frc consts -- 1.0815 0.7719 0.7920 IR Inten -- 24.4331 0.1825 1.1816 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.12 0.00 -0.01 0.00 0.02 -0.01 0.03 2 6 -0.01 0.04 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 4 6 0.03 -0.03 0.06 0.00 -0.00 0.01 0.00 -0.01 0.01 5 6 -0.01 -0.00 -0.08 -0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.06 -0.02 0.16 -0.00 -0.01 0.02 0.01 -0.00 0.03 7 1 0.18 0.08 0.13 0.02 0.01 0.01 0.03 0.01 0.02 8 1 -0.36 -0.12 0.00 -0.03 -0.01 0.00 -0.05 -0.02 0.00 9 8 0.00 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.16 -0.03 0.03 0.03 -0.00 0.01 0.01 -0.00 0.01 11 1 -0.33 0.02 0.01 -0.02 -0.00 0.00 -0.07 -0.00 -0.00 12 1 0.10 0.05 0.10 0.01 0.00 0.01 0.03 0.00 0.01 13 1 -0.32 -0.00 0.04 -0.03 -0.00 0.00 -0.05 0.01 0.01 14 6 0.04 0.03 -0.02 -0.00 0.01 -0.01 0.01 0.01 -0.01 15 6 0.01 -0.04 0.03 0.00 -0.02 0.02 0.01 -0.01 0.01 16 6 -0.01 -0.01 -0.04 -0.00 0.04 -0.04 -0.01 0.01 -0.03 17 6 -0.00 0.01 -0.02 0.01 -0.05 0.06 0.00 -0.03 0.03 18 6 -0.03 -0.02 0.06 -0.01 0.06 -0.06 -0.01 0.03 -0.03 19 6 -0.01 0.04 -0.01 0.00 -0.03 0.04 0.00 -0.01 0.03 20 1 -0.01 -0.11 0.16 -0.03 0.22 -0.23 -0.03 0.13 -0.13 21 1 -0.08 0.18 -0.20 0.03 -0.33 0.36 0.00 -0.18 0.19 22 1 0.01 -0.09 0.07 -0.03 0.31 -0.34 -0.02 0.16 -0.17 23 1 -0.01 -0.12 0.07 0.03 -0.25 0.28 0.01 -0.14 0.14 24 1 -0.03 0.16 -0.22 -0.02 0.13 -0.15 -0.01 0.08 -0.10 25 6 -0.04 -0.03 0.03 0.00 -0.01 0.00 -0.02 -0.00 0.01 26 6 0.04 -0.00 -0.01 -0.03 0.00 0.00 0.06 -0.01 -0.00 27 6 -0.00 0.02 0.02 0.05 -0.00 -0.00 -0.08 0.02 0.02 28 6 -0.03 0.00 0.01 -0.04 0.01 0.01 0.07 -0.00 -0.01 29 6 0.05 0.01 -0.05 0.03 -0.00 -0.01 -0.05 0.01 -0.00 30 6 -0.03 -0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 31 1 0.16 -0.03 -0.06 0.08 -0.01 -0.02 -0.16 0.02 0.02 32 1 -0.29 0.10 0.01 -0.19 0.03 0.03 0.32 -0.04 -0.06 33 1 0.20 -0.02 0.01 0.25 -0.04 -0.04 -0.42 0.08 0.08 34 1 0.03 0.02 0.01 -0.28 0.05 0.04 0.50 -0.08 -0.07 35 1 -0.20 0.06 0.03 0.19 -0.03 -0.03 -0.38 0.06 0.07 36 8 -0.02 -0.00 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 37 1 0.02 0.04 0.05 0.01 0.00 0.02 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1020.2689 1020.8829 1050.5260 Red. masses -- 6.1199 6.2785 2.4156 Frc consts -- 3.7534 3.8553 1.5707 IR Inten -- 0.2563 0.7018 5.7461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 0.04 0.03 0.03 -0.02 0.02 0.05 2 6 -0.01 0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.04 0.01 3 6 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.01 0.02 -0.01 4 6 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.02 5 6 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 0.02 -0.02 6 1 0.03 0.02 -0.01 -0.01 -0.01 -0.00 -0.03 -0.03 0.03 7 1 -0.06 -0.01 -0.01 0.02 0.00 0.00 0.09 0.02 0.03 8 1 0.01 0.02 -0.01 0.02 -0.00 0.00 -0.04 -0.04 0.01 9 8 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 10 1 -0.04 -0.01 -0.02 -0.02 0.01 0.00 0.06 0.03 0.04 11 1 0.04 0.01 -0.00 -0.02 0.00 0.01 -0.06 -0.03 -0.00 12 1 -0.06 0.03 0.02 0.01 -0.01 -0.02 0.12 -0.07 -0.06 13 1 0.06 -0.01 -0.01 -0.02 0.01 -0.00 -0.06 0.05 0.01 14 6 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.02 0.00 0.00 15 6 0.15 -0.08 -0.09 -0.27 0.15 0.16 0.01 -0.03 -0.02 16 6 0.00 0.02 0.02 -0.00 -0.04 -0.04 -0.01 0.04 0.04 17 6 -0.17 -0.06 -0.04 0.31 0.11 0.07 0.02 0.02 0.01 18 6 0.02 -0.01 -0.01 -0.04 0.02 0.02 0.04 -0.04 -0.04 19 6 0.02 0.15 0.12 -0.04 -0.26 -0.23 -0.02 0.01 0.01 20 1 0.01 0.13 0.16 -0.01 -0.27 -0.24 -0.13 0.02 0.02 21 1 0.01 0.01 -0.03 -0.02 0.01 0.02 -0.01 -0.09 -0.08 22 1 -0.17 -0.08 -0.04 0.32 0.13 0.09 0.01 0.05 0.04 23 1 0.01 0.01 0.01 -0.02 -0.02 -0.04 -0.14 0.05 0.06 24 1 0.12 -0.10 -0.12 -0.22 0.19 0.21 -0.03 -0.06 -0.06 25 6 0.01 -0.02 0.00 -0.00 0.01 0.01 0.01 0.05 -0.01 26 6 0.04 -0.08 0.34 0.02 -0.05 0.18 0.02 0.07 0.06 27 6 -0.00 -0.01 -0.02 -0.00 -0.02 -0.02 -0.04 -0.10 -0.17 28 6 0.03 0.32 -0.11 0.02 0.19 -0.05 -0.01 -0.11 0.04 29 6 0.01 -0.02 0.02 0.01 -0.01 0.02 0.04 0.03 0.19 30 6 -0.09 -0.23 -0.22 -0.05 -0.14 -0.13 -0.01 0.01 -0.09 31 1 -0.01 -0.22 -0.28 -0.04 -0.13 -0.16 -0.01 0.21 -0.30 32 1 -0.07 -0.03 0.02 -0.02 -0.00 0.01 0.10 0.38 0.27 33 1 0.07 0.32 -0.14 0.04 0.20 -0.04 -0.01 -0.12 0.06 34 1 -0.02 0.01 -0.00 -0.01 -0.02 -0.00 -0.04 0.13 -0.43 35 1 0.05 -0.07 0.35 0.03 -0.03 0.19 0.08 0.37 0.12 36 8 0.00 0.01 0.02 -0.00 0.00 -0.02 0.00 -0.01 -0.02 37 1 0.00 0.01 0.02 -0.02 -0.00 -0.05 -0.00 -0.00 -0.02 52 53 54 A A A Frequencies -- 1052.5660 1068.6092 1085.0961 Red. masses -- 2.2485 2.9988 2.5607 Frc consts -- 1.4677 2.0176 1.7764 IR Inten -- 8.4798 18.5725 5.8238 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 -0.13 0.16 0.21 -0.05 -0.03 0.05 2 6 0.03 -0.00 0.00 0.06 -0.13 -0.05 0.18 0.15 0.01 3 6 -0.01 -0.00 -0.00 0.02 0.05 -0.00 -0.16 -0.15 -0.03 4 6 -0.00 -0.00 0.00 -0.02 -0.02 0.02 0.01 0.05 -0.06 5 6 0.00 0.00 -0.00 -0.00 0.04 -0.00 0.03 -0.07 0.02 6 1 0.01 0.00 0.00 -0.10 -0.06 0.01 0.22 0.12 -0.04 7 1 0.01 0.00 0.00 0.14 0.01 0.01 -0.27 -0.02 -0.03 8 1 -0.00 -0.00 0.00 0.03 -0.05 0.02 -0.01 0.13 -0.03 9 8 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.03 0.03 10 1 -0.04 0.01 0.00 0.04 0.06 0.06 -0.35 -0.16 -0.19 11 1 -0.05 -0.00 -0.00 -0.04 -0.03 0.01 -0.20 0.05 -0.05 12 1 0.02 -0.01 -0.01 0.26 -0.18 -0.13 0.11 0.22 0.23 13 1 -0.01 0.02 0.01 0.12 -0.02 -0.05 0.36 -0.13 -0.00 14 6 -0.02 -0.00 0.00 -0.05 0.04 0.05 -0.05 -0.01 -0.02 15 6 -0.01 -0.06 -0.06 0.10 -0.01 -0.02 0.01 0.01 0.01 16 6 -0.04 0.12 0.12 -0.01 -0.06 -0.05 -0.00 0.01 0.00 17 6 0.11 0.05 0.03 -0.07 0.03 0.03 -0.01 0.01 0.01 18 6 0.09 -0.12 -0.12 0.06 0.00 -0.01 0.03 -0.01 -0.01 19 6 -0.07 0.03 0.03 -0.01 -0.05 -0.05 -0.01 -0.02 -0.01 20 1 -0.41 0.04 0.10 -0.10 -0.06 -0.02 -0.02 -0.01 -0.02 21 1 -0.13 -0.33 -0.31 0.23 0.16 0.12 0.07 0.03 0.02 22 1 0.11 0.08 0.06 -0.19 0.24 0.24 -0.03 0.05 0.05 23 1 -0.42 0.15 0.18 -0.08 -0.06 -0.05 0.00 0.00 0.01 24 1 -0.20 -0.23 -0.20 0.26 0.14 0.10 0.11 0.13 0.06 25 6 -0.00 -0.00 0.01 0.04 0.05 0.02 0.03 -0.05 0.04 26 6 -0.01 -0.02 -0.02 -0.02 0.01 -0.06 -0.01 0.03 -0.02 27 6 0.01 0.02 0.05 -0.01 -0.05 0.00 -0.00 -0.01 -0.02 28 6 0.01 0.04 -0.01 0.01 0.06 0.03 0.00 -0.02 0.04 29 6 -0.01 -0.01 -0.06 -0.01 -0.00 -0.06 0.00 0.03 -0.03 30 6 0.00 -0.01 0.02 -0.02 -0.05 0.00 -0.02 -0.03 -0.02 31 1 -0.00 -0.09 0.11 0.05 -0.23 0.17 0.01 -0.05 -0.01 32 1 -0.03 -0.11 -0.09 -0.03 -0.03 -0.06 0.04 0.18 -0.00 33 1 0.01 0.05 0.02 0.06 0.12 0.23 0.03 0.03 0.17 34 1 0.01 -0.07 0.15 -0.02 -0.21 0.18 -0.01 -0.00 -0.03 35 1 -0.03 -0.11 -0.04 0.06 0.02 -0.07 0.08 0.21 0.01 36 8 -0.00 0.00 -0.01 0.01 -0.01 -0.08 -0.00 -0.01 -0.02 37 1 -0.01 -0.02 -0.08 -0.03 -0.02 -0.17 0.05 0.06 0.21 55 56 57 A A A Frequencies -- 1093.0067 1108.2297 1130.7685 Red. masses -- 2.1785 1.7290 2.1631 Frc consts -- 1.5334 1.2511 1.6296 IR Inten -- 9.0656 1.2487 4.7626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.07 -0.03 0.03 -0.03 -0.06 0.08 0.20 2 6 0.10 -0.00 0.13 0.03 -0.02 0.05 0.06 -0.03 -0.07 3 6 -0.08 -0.03 -0.12 -0.02 0.01 -0.04 -0.00 -0.01 0.05 4 6 0.00 -0.04 0.09 -0.00 -0.02 0.05 0.00 0.03 -0.06 5 6 0.01 0.00 -0.07 0.00 0.01 -0.03 -0.00 -0.01 0.04 6 1 0.07 -0.02 0.15 -0.00 -0.02 0.06 -0.03 0.02 -0.08 7 1 0.15 0.08 0.10 0.09 0.03 0.04 -0.08 -0.04 -0.05 8 1 -0.25 -0.10 -0.00 -0.09 -0.05 0.00 0.12 0.06 0.00 9 8 0.00 0.03 -0.01 0.00 0.01 -0.01 -0.00 -0.02 0.00 10 1 -0.10 0.04 0.09 -0.04 0.05 0.06 -0.02 -0.05 -0.08 11 1 -0.24 -0.20 -0.09 -0.06 -0.09 -0.03 -0.08 0.11 0.05 12 1 0.30 -0.11 -0.16 0.09 -0.08 -0.11 0.11 0.00 0.07 13 1 0.06 0.27 0.13 0.02 0.11 0.05 -0.00 -0.13 -0.06 14 6 -0.06 -0.02 -0.00 -0.04 -0.05 -0.03 -0.02 -0.01 -0.02 15 6 0.01 0.01 0.01 -0.09 0.00 0.00 -0.08 -0.02 -0.01 16 6 0.01 0.01 0.01 0.03 0.06 0.05 0.03 0.04 0.03 17 6 -0.02 0.00 0.00 0.01 -0.05 -0.04 0.01 -0.03 -0.03 18 6 0.03 -0.00 -0.01 -0.03 0.01 0.01 -0.03 0.01 0.01 19 6 -0.01 -0.01 -0.01 0.06 0.04 0.03 0.07 0.03 0.02 20 1 0.02 -0.02 -0.01 0.39 0.02 -0.02 0.39 0.02 -0.03 21 1 0.08 0.04 0.03 -0.11 -0.06 -0.04 -0.12 -0.07 -0.05 22 1 -0.03 0.04 0.04 0.14 -0.28 -0.27 0.12 -0.25 -0.24 23 1 0.03 0.01 -0.00 0.22 0.05 0.02 0.17 0.03 0.01 24 1 0.10 0.08 0.10 -0.20 -0.12 -0.07 -0.24 -0.16 -0.15 25 6 0.00 0.04 -0.06 0.01 0.05 0.01 0.02 0.01 -0.01 26 6 -0.01 -0.05 0.04 0.00 0.06 -0.05 -0.01 -0.06 0.03 27 6 0.01 0.03 0.03 -0.01 -0.06 -0.02 0.01 0.03 0.01 28 6 -0.01 0.00 -0.06 0.01 0.03 0.05 -0.01 -0.01 -0.04 29 6 0.00 -0.04 0.06 -0.00 0.01 -0.03 0.00 -0.02 0.04 30 6 0.02 0.07 0.03 -0.01 -0.07 0.00 0.01 0.07 -0.01 31 1 0.02 0.15 -0.05 0.00 -0.28 0.22 0.02 0.23 -0.19 32 1 -0.04 -0.24 0.02 0.00 0.08 -0.02 -0.02 -0.15 0.01 33 1 -0.07 -0.08 -0.34 0.07 0.12 0.34 -0.06 -0.09 -0.29 34 1 0.01 0.08 -0.02 -0.01 -0.20 0.12 0.01 0.11 -0.07 35 1 -0.04 -0.35 -0.02 0.03 0.25 -0.01 -0.03 -0.34 -0.03 36 8 0.02 0.00 0.03 0.01 0.00 0.01 -0.00 -0.00 -0.06 37 1 -0.03 -0.05 -0.14 -0.02 -0.02 -0.07 -0.00 0.01 -0.03 58 59 60 A A A Frequencies -- 1169.5179 1180.0177 1183.2398 Red. masses -- 2.2656 2.0284 1.1386 Frc consts -- 1.8258 1.6641 0.9392 IR Inten -- 21.8508 67.2382 0.9886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.01 0.02 -0.04 -0.02 0.00 -0.01 -0.01 2 6 -0.02 0.01 -0.00 0.02 0.03 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.01 0.01 -0.00 0.03 0.00 0.00 -0.00 4 6 -0.07 0.03 -0.02 0.23 -0.03 -0.05 0.01 -0.01 0.01 5 6 0.03 -0.04 -0.00 -0.09 0.07 0.06 -0.00 0.01 -0.00 6 1 0.19 0.10 0.02 -0.48 -0.20 -0.20 -0.03 -0.02 0.00 7 1 -0.09 0.02 0.03 0.03 -0.11 -0.16 0.01 -0.00 -0.00 8 1 -0.02 0.07 -0.02 0.17 -0.08 0.05 -0.00 -0.01 0.00 9 8 0.02 0.02 0.02 -0.05 -0.03 -0.01 -0.00 -0.00 -0.00 10 1 0.24 -0.11 -0.06 -0.28 0.06 0.02 -0.05 0.02 0.01 11 1 0.08 0.00 -0.00 -0.51 0.18 0.06 0.01 -0.00 -0.00 12 1 0.20 -0.02 -0.00 -0.01 0.03 0.04 -0.04 0.01 0.00 13 1 -0.01 -0.06 -0.00 -0.23 0.07 0.04 0.02 -0.00 -0.00 14 6 0.10 0.02 0.01 -0.03 -0.01 -0.01 0.00 -0.00 0.00 15 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 18 6 -0.02 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 20 1 -0.16 0.02 0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.00 21 1 -0.04 -0.00 0.00 0.04 0.02 0.02 -0.01 -0.01 -0.01 22 1 0.05 -0.06 -0.06 -0.02 0.02 0.02 -0.01 0.02 0.02 23 1 -0.15 -0.01 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 24 1 -0.04 -0.03 -0.05 0.06 0.06 0.04 0.00 0.00 0.00 25 6 0.03 0.23 -0.08 0.01 0.08 -0.03 0.00 0.01 0.00 26 6 -0.00 0.02 -0.02 0.00 0.01 -0.00 -0.00 -0.02 -0.01 27 6 -0.02 -0.08 -0.03 -0.01 -0.03 -0.01 -0.00 0.04 -0.04 28 6 0.00 0.03 -0.02 -0.00 0.01 -0.01 0.01 0.02 0.07 29 6 0.01 -0.04 0.07 0.00 -0.01 0.03 -0.01 -0.05 -0.00 30 6 0.00 0.01 0.01 0.00 -0.00 0.01 -0.00 0.01 -0.01 31 1 0.02 -0.21 0.25 0.00 -0.10 0.11 -0.01 0.11 -0.11 32 1 -0.02 -0.15 0.05 0.00 -0.02 0.03 -0.08 -0.45 -0.08 33 1 0.00 0.03 -0.02 -0.01 0.00 -0.04 0.13 0.19 0.62 34 1 -0.02 -0.19 0.08 -0.01 -0.09 0.06 -0.00 0.34 -0.38 35 1 -0.06 -0.32 -0.09 -0.02 -0.08 -0.03 -0.04 -0.21 -0.05 36 8 -0.02 -0.04 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 0.14 0.13 0.56 0.04 0.04 0.17 0.01 0.02 0.06 61 62 63 A A A Frequencies -- 1184.4312 1191.8538 1208.1035 Red. masses -- 1.1751 1.4923 1.1954 Frc consts -- 0.9713 1.2490 1.0280 IR Inten -- 0.1109 11.4521 1.2500 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.07 -0.00 -0.03 0.03 0.00 0.01 2 6 -0.00 0.00 0.00 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 3 6 0.00 -0.01 0.01 0.01 -0.03 0.05 0.00 0.00 0.00 4 6 -0.02 0.01 -0.02 -0.05 0.06 -0.08 -0.01 0.00 0.00 5 6 0.01 -0.01 0.01 0.02 -0.04 0.03 0.00 -0.00 -0.00 6 1 0.05 0.03 -0.01 0.13 0.10 -0.07 0.02 0.01 0.01 7 1 -0.03 -0.00 -0.00 -0.13 -0.03 -0.03 0.00 0.00 0.01 8 1 0.01 0.03 -0.01 0.08 0.12 -0.02 -0.00 0.00 -0.00 9 8 0.00 0.00 0.00 0.01 -0.00 0.02 0.00 -0.00 -0.00 10 1 0.09 -0.04 -0.02 0.42 -0.16 -0.09 0.00 0.00 0.00 11 1 -0.04 0.03 0.01 -0.29 0.13 0.06 0.02 -0.00 0.00 12 1 0.07 -0.01 -0.00 0.32 -0.08 -0.03 -0.04 0.01 0.00 13 1 -0.09 0.01 0.01 -0.40 0.08 0.05 -0.02 -0.01 -0.00 14 6 -0.03 -0.01 -0.00 -0.11 -0.03 -0.02 -0.04 -0.01 -0.01 15 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 16 6 0.05 0.00 -0.00 0.01 0.02 0.02 0.02 0.01 0.01 17 6 -0.03 0.05 0.04 -0.01 -0.01 -0.01 -0.00 0.00 0.00 18 6 -0.03 -0.03 -0.03 0.05 0.00 -0.00 0.02 0.00 0.00 19 6 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.02 -0.00 -0.00 20 1 0.22 -0.02 -0.04 -0.03 -0.01 -0.01 -0.08 -0.00 0.01 21 1 -0.29 -0.28 -0.24 0.23 0.17 0.13 0.12 0.09 0.07 22 1 -0.24 0.44 0.43 0.04 -0.09 -0.09 -0.00 0.00 0.00 23 1 0.48 -0.02 -0.07 -0.00 0.02 0.02 0.15 0.00 -0.01 24 1 -0.06 -0.05 -0.05 0.10 0.10 0.07 -0.04 -0.03 -0.03 25 6 -0.00 0.03 -0.01 -0.02 0.01 -0.02 -0.00 0.00 0.01 26 6 0.00 0.01 -0.00 0.01 0.02 0.00 -0.01 -0.05 -0.01 27 6 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.04 28 6 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.01 -0.00 29 6 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.05 0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 0.04 31 1 -0.00 -0.02 0.03 -0.01 0.03 -0.02 0.01 -0.33 0.35 32 1 -0.00 -0.02 0.00 -0.03 -0.15 -0.02 0.09 0.49 0.09 33 1 0.00 0.00 0.00 0.02 0.03 0.10 -0.00 0.00 -0.02 34 1 -0.00 -0.03 0.02 -0.00 -0.02 0.02 -0.00 0.30 -0.33 35 1 -0.01 -0.01 -0.00 -0.00 0.08 0.02 -0.09 -0.46 -0.09 36 8 -0.00 0.00 0.00 0.01 0.02 0.02 -0.00 0.00 0.00 37 1 -0.00 -0.00 -0.00 -0.07 -0.08 -0.31 -0.01 -0.01 -0.04 64 65 66 A A A Frequencies -- 1211.8580 1215.2155 1294.1642 Red. masses -- 1.1533 2.3113 1.5146 Frc consts -- 0.9979 2.0110 1.4946 IR Inten -- 2.3939 20.8994 29.8444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 -0.18 0.03 -0.07 0.02 -0.07 0.04 2 6 0.02 0.00 0.00 0.01 -0.02 0.05 -0.07 0.06 -0.04 3 6 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 -0.08 -0.02 0.03 4 6 0.00 -0.00 0.01 0.04 0.02 -0.06 0.08 -0.03 0.02 5 6 -0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.01 0.02 -0.01 6 1 -0.01 -0.01 0.01 -0.05 0.00 -0.09 -0.10 -0.07 0.02 7 1 0.01 0.00 0.00 -0.07 -0.04 -0.06 -0.02 -0.00 -0.03 8 1 -0.01 -0.01 0.00 0.05 0.04 0.00 -0.05 -0.07 0.02 9 8 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 10 1 -0.06 0.01 0.00 0.28 -0.11 -0.05 -0.14 -0.03 -0.05 11 1 0.02 -0.01 -0.01 -0.34 0.07 0.02 0.57 -0.05 -0.02 12 1 -0.03 0.01 -0.00 0.44 -0.13 -0.12 0.55 -0.01 0.03 13 1 0.01 -0.00 0.00 -0.09 0.09 0.06 0.08 -0.19 -0.06 14 6 0.02 0.00 0.00 0.20 0.05 0.04 -0.01 0.02 -0.00 15 6 -0.04 -0.04 -0.03 0.01 0.01 0.00 -0.01 -0.01 -0.01 16 6 0.05 -0.00 -0.01 -0.04 -0.04 -0.03 0.01 -0.00 -0.00 17 6 0.01 0.01 0.00 0.02 0.00 0.00 -0.00 0.01 0.01 18 6 0.02 0.03 0.02 -0.07 0.02 0.02 -0.01 -0.01 -0.00 19 6 -0.05 0.01 0.01 0.02 0.01 0.01 0.01 -0.00 -0.00 20 1 -0.49 0.03 0.08 -0.15 0.02 0.04 -0.01 0.01 -0.01 21 1 0.26 0.25 0.20 -0.22 -0.12 -0.09 0.01 0.01 0.01 22 1 -0.00 0.03 0.03 0.01 0.02 0.02 0.01 -0.01 -0.01 23 1 0.51 -0.03 -0.08 -0.10 -0.04 -0.03 -0.00 0.00 0.00 24 1 -0.32 -0.30 -0.24 -0.19 -0.19 -0.14 0.00 0.02 -0.02 25 6 0.00 0.00 -0.00 0.00 -0.09 -0.00 -0.01 0.02 -0.07 26 6 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 0.03 0.02 27 6 -0.00 -0.01 0.01 0.01 0.03 0.00 -0.00 -0.02 0.02 28 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.02 29 6 -0.00 -0.01 -0.00 0.00 0.03 -0.02 0.01 0.02 0.02 30 6 -0.00 0.01 -0.01 -0.00 -0.03 0.03 0.00 -0.01 0.02 31 1 -0.00 0.08 -0.08 0.02 -0.09 0.08 -0.00 -0.06 0.08 32 1 -0.02 -0.11 -0.02 0.03 0.17 0.01 -0.02 -0.11 -0.01 33 1 0.00 -0.00 0.01 0.02 0.02 0.08 0.01 0.01 0.04 34 1 -0.00 -0.07 0.07 0.01 0.18 -0.15 -0.00 0.03 -0.04 35 1 0.02 0.10 0.02 0.04 0.04 0.02 -0.00 0.03 0.02 36 8 0.00 -0.00 -0.00 0.02 0.01 0.02 0.01 0.03 0.02 37 1 0.01 0.01 0.03 -0.06 -0.08 -0.29 -0.10 -0.10 -0.43 67 68 69 A A A Frequencies -- 1317.1703 1322.1785 1331.5694 Red. masses -- 2.8259 4.4728 1.5658 Frc consts -- 2.8886 4.6069 1.6358 IR Inten -- 20.1236 1.0841 15.3737 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.05 0.01 -0.03 -0.01 0.04 0.02 0.06 2 6 -0.09 0.00 0.05 0.04 0.01 0.02 -0.06 -0.02 0.04 3 6 -0.09 0.02 -0.02 0.04 -0.00 -0.02 -0.05 0.04 -0.04 4 6 0.09 -0.01 -0.02 -0.04 0.01 -0.00 0.05 0.00 -0.03 5 6 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 6 1 -0.09 -0.04 -0.06 0.04 0.03 0.00 -0.05 -0.01 -0.07 7 1 -0.07 -0.04 -0.07 0.02 0.01 0.02 -0.05 -0.03 -0.06 8 1 -0.06 -0.03 0.02 0.02 0.03 -0.01 -0.04 -0.01 0.02 9 8 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 10 1 0.46 -0.09 0.00 -0.04 0.03 0.02 0.54 -0.06 0.03 11 1 0.01 -0.06 -0.03 -0.24 0.02 0.00 -0.21 -0.05 -0.02 12 1 0.26 -0.10 -0.11 -0.30 0.06 0.02 -0.20 -0.04 -0.08 13 1 0.51 -0.04 -0.00 0.03 0.05 0.02 0.69 -0.03 -0.02 14 6 -0.05 0.08 0.09 -0.08 0.20 0.19 0.00 -0.04 -0.05 15 6 -0.05 -0.06 -0.05 -0.07 -0.10 -0.09 0.00 0.01 0.01 16 6 0.08 -0.01 -0.02 0.17 -0.03 -0.05 -0.03 0.01 0.02 17 6 -0.03 0.05 0.05 -0.06 0.10 0.10 0.01 -0.02 -0.02 18 6 -0.05 -0.05 -0.04 -0.11 -0.11 -0.09 0.03 0.02 0.02 19 6 0.07 -0.01 -0.02 0.16 -0.02 -0.04 -0.03 0.00 0.01 20 1 0.02 -0.01 -0.00 0.13 -0.02 -0.03 -0.04 0.01 0.01 21 1 0.11 0.10 0.08 0.21 0.20 0.16 -0.04 -0.04 -0.04 22 1 0.04 -0.07 -0.07 0.06 -0.12 -0.12 0.00 0.01 0.01 23 1 -0.12 0.00 0.01 -0.39 0.00 0.04 0.14 0.00 -0.01 24 1 -0.02 -0.05 -0.02 -0.09 -0.13 -0.11 0.04 0.03 0.05 25 6 0.02 0.04 0.17 -0.04 -0.06 -0.17 -0.02 -0.03 -0.08 26 6 -0.02 -0.09 -0.04 0.02 0.09 0.04 0.01 0.04 0.02 27 6 -0.00 0.07 -0.08 0.00 -0.07 0.09 0.00 -0.04 0.05 28 6 0.02 0.02 0.09 -0.02 -0.03 -0.09 -0.01 -0.01 -0.05 29 6 -0.02 -0.10 -0.03 0.02 0.11 0.03 0.01 0.06 0.01 30 6 -0.00 0.05 -0.08 0.00 -0.06 0.08 0.00 -0.03 0.04 31 1 -0.02 0.09 -0.11 0.00 -0.06 0.09 -0.01 -0.00 0.01 32 1 0.05 0.23 0.03 -0.05 -0.22 -0.04 -0.02 -0.12 -0.02 33 1 -0.03 -0.04 -0.11 0.02 0.04 0.11 0.01 0.01 0.04 34 1 -0.00 -0.16 0.16 0.00 0.18 -0.17 0.00 0.09 -0.09 35 1 -0.03 -0.06 -0.03 0.02 0.11 0.04 0.00 0.03 0.01 36 8 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 37 1 0.03 0.04 0.15 0.04 0.02 0.15 0.01 0.01 0.04 70 71 72 A A A Frequencies -- 1354.9898 1362.8331 1371.9906 Red. masses -- 1.6205 1.4282 1.4598 Frc consts -- 1.7530 1.5629 1.6190 IR Inten -- 10.5663 6.0166 28.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.05 0.02 0.02 -0.02 0.03 0.12 -0.03 2 6 -0.01 0.02 0.01 0.02 -0.00 0.00 0.01 -0.03 -0.02 3 6 0.05 -0.01 -0.02 -0.04 0.01 0.01 -0.05 0.01 0.02 4 6 -0.03 0.01 -0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 5 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 1 0.04 0.03 0.00 -0.04 -0.03 -0.01 -0.05 -0.04 -0.01 7 1 0.03 0.01 0.03 -0.04 -0.01 -0.03 -0.06 -0.01 -0.04 8 1 0.03 0.03 -0.01 -0.04 -0.03 0.01 -0.06 -0.05 0.02 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.07 0.05 0.05 0.10 -0.03 -0.02 0.07 -0.04 -0.05 11 1 -0.22 0.05 -0.00 0.11 -0.04 -0.00 0.24 -0.05 0.01 12 1 -0.24 0.04 -0.03 0.03 -0.01 -0.01 0.22 -0.04 0.04 13 1 0.20 -0.08 -0.01 -0.06 0.02 0.01 -0.25 0.10 0.00 14 6 0.01 0.01 -0.01 -0.03 0.04 0.04 -0.00 -0.03 -0.01 15 6 -0.00 -0.00 -0.00 0.07 0.04 0.03 -0.03 -0.02 -0.02 16 6 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.01 0.00 17 6 -0.00 0.01 0.01 0.04 -0.06 -0.06 -0.01 0.02 0.02 18 6 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 19 6 0.01 -0.00 0.00 -0.10 -0.01 0.00 0.03 0.01 -0.00 20 1 -0.04 0.01 0.00 0.53 -0.05 -0.11 -0.20 0.01 0.05 21 1 -0.01 -0.01 -0.01 0.19 0.16 0.13 -0.08 -0.07 -0.06 22 1 0.00 -0.01 -0.01 -0.10 0.19 0.19 0.04 -0.09 -0.08 23 1 -0.00 -0.00 -0.00 -0.23 0.01 0.03 0.13 -0.00 -0.01 24 1 0.02 0.02 0.01 -0.34 -0.34 -0.28 0.16 0.15 0.13 25 6 0.00 0.03 -0.05 -0.01 -0.02 -0.02 -0.02 -0.05 -0.04 26 6 -0.02 -0.10 0.00 -0.00 -0.03 0.00 -0.01 -0.05 -0.00 27 6 -0.00 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 28 6 0.02 0.03 0.09 0.00 0.01 0.02 0.01 0.01 0.03 29 6 -0.00 -0.04 0.02 0.00 0.00 0.00 0.00 0.02 -0.00 30 6 0.00 0.09 -0.07 0.00 0.02 -0.01 0.00 0.02 -0.01 31 1 0.01 -0.35 0.41 0.00 -0.09 0.11 0.01 -0.18 0.20 32 1 -0.04 -0.23 -0.02 -0.01 -0.08 -0.01 -0.03 -0.15 -0.04 33 1 -0.05 -0.08 -0.25 -0.02 -0.02 -0.07 -0.03 -0.05 -0.17 34 1 -0.00 0.12 -0.13 0.00 0.08 -0.07 0.01 0.19 -0.18 35 1 0.09 0.42 0.11 0.03 0.17 0.04 0.07 0.37 0.09 36 8 0.01 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.04 -0.01 37 1 -0.07 -0.08 -0.33 0.03 0.04 0.18 0.11 0.11 0.48 73 74 75 A A A Frequencies -- 1387.2180 1399.8977 1457.3813 Red. masses -- 1.2990 1.6644 1.0778 Frc consts -- 1.4728 1.9217 1.3488 IR Inten -- 48.6870 28.6202 2.3098 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.05 0.06 -0.01 -0.00 0.00 0.00 2 6 -0.03 0.01 0.01 -0.13 0.04 0.02 0.02 -0.00 0.00 3 6 0.00 -0.01 -0.00 0.14 -0.06 -0.02 -0.04 -0.05 -0.03 4 6 0.04 -0.00 0.00 -0.07 0.02 0.01 0.00 0.00 -0.00 5 6 -0.14 -0.04 -0.02 0.05 0.01 0.00 -0.02 0.02 0.01 6 1 0.33 0.32 0.09 -0.06 -0.09 0.00 0.17 0.15 0.07 7 1 0.53 0.01 0.29 -0.13 0.04 -0.01 0.03 -0.17 -0.25 8 1 0.51 0.21 -0.15 -0.11 -0.00 0.02 0.03 -0.30 0.07 9 8 -0.01 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.00 0.00 10 1 -0.05 0.01 0.01 -0.45 0.13 0.17 0.13 0.15 0.57 11 1 -0.02 0.02 -0.00 -0.30 0.25 0.00 0.17 0.58 -0.06 12 1 0.17 -0.03 -0.02 0.54 -0.10 -0.10 -0.07 -0.01 -0.07 13 1 0.09 -0.02 -0.00 0.32 -0.13 -0.02 -0.07 -0.07 0.01 14 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 20 1 0.02 -0.00 -0.00 0.05 -0.01 -0.01 -0.01 0.00 0.00 21 1 0.01 0.01 0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 22 1 -0.00 0.01 0.01 -0.00 0.02 0.02 -0.00 -0.00 -0.00 23 1 0.01 0.00 -0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 24 1 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 0.00 0.00 0.00 25 6 -0.00 -0.01 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 29 6 0.00 0.01 -0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 31 1 -0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.00 0.00 0.00 32 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.02 0.01 33 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.01 0.02 34 1 0.00 0.02 -0.02 0.00 0.04 -0.04 0.00 -0.01 0.01 35 1 0.00 0.03 0.01 0.00 0.04 0.01 0.01 0.00 0.00 36 8 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 37 1 0.02 0.02 0.10 0.04 0.05 0.22 -0.01 0.00 -0.00 76 77 78 A A A Frequencies -- 1468.3115 1478.0336 1480.2280 Red. masses -- 1.0744 1.0511 2.1368 Frc consts -- 1.3648 1.3529 2.7585 IR Inten -- 22.2718 11.1217 4.0247 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 -0.02 0.01 0.00 2 6 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.03 -0.02 -0.02 0.00 0.00 0.01 -0.00 0.00 -0.00 4 6 0.02 0.01 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 5 6 0.03 -0.03 -0.02 -0.01 0.02 -0.05 0.00 -0.00 0.00 6 1 -0.27 -0.29 0.03 0.03 -0.19 0.68 -0.01 -0.00 -0.01 7 1 -0.14 0.34 0.48 -0.37 0.15 0.04 0.00 0.00 0.01 8 1 0.05 0.48 -0.14 0.44 -0.35 0.00 -0.01 0.02 -0.00 9 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.12 0.07 0.30 0.03 -0.03 -0.07 0.01 0.01 0.03 11 1 0.12 0.30 -0.04 -0.07 -0.05 0.01 0.01 0.03 -0.00 12 1 -0.06 -0.00 -0.03 -0.00 0.00 0.01 0.00 -0.02 -0.03 13 1 -0.04 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.03 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 -0.09 -0.08 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.09 0.01 0.02 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.12 0.04 0.02 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.07 -0.07 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.11 -0.04 -0.02 19 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.06 0.05 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.11 0.07 0.08 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.18 0.25 0.21 22 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.19 0.36 0.35 23 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.37 0.08 0.11 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.13 0.12 25 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.02 0.02 0.08 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.04 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.08 0.02 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.06 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.07 -0.02 30 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.02 31 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.10 32 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.05 -0.21 -0.09 33 1 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.07 -0.10 -0.32 34 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.13 -0.20 35 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.08 -0.08 36 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.04 79 80 81 A A A Frequencies -- 1482.7286 1492.9877 1529.5889 Red. masses -- 2.1654 1.0953 2.1075 Frc consts -- 2.8049 1.4385 2.9052 IR Inten -- 17.6368 5.0770 16.7250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.04 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 2 6 -0.01 -0.01 -0.01 -0.03 -0.06 -0.05 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 0.01 -0.00 0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.00 7 1 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 9 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.04 -0.00 0.02 0.09 0.00 0.00 0.00 11 1 -0.01 -0.04 0.01 0.00 0.09 -0.01 0.00 0.00 -0.00 12 1 0.03 0.01 0.06 0.12 0.15 0.67 -0.03 0.00 -0.01 13 1 0.04 0.06 -0.01 0.18 0.67 -0.04 -0.01 -0.02 0.00 14 6 0.03 -0.05 -0.05 0.01 0.01 0.01 0.07 0.02 0.01 15 6 -0.06 0.00 0.01 -0.00 -0.01 -0.01 -0.02 -0.05 -0.04 16 6 0.07 0.03 0.02 -0.01 0.00 0.00 -0.08 0.02 0.02 17 6 0.02 -0.04 -0.04 0.01 -0.00 -0.00 0.05 0.03 0.02 18 6 -0.07 -0.03 -0.02 -0.00 -0.00 -0.00 -0.03 -0.06 -0.05 19 6 0.02 0.04 0.03 -0.01 0.00 0.00 -0.07 0.02 0.03 20 1 -0.05 0.05 0.05 0.04 -0.00 -0.01 0.29 0.01 -0.03 21 1 0.12 0.16 0.14 0.02 0.02 0.01 0.20 0.14 0.11 22 1 -0.12 0.23 0.22 0.01 0.01 0.00 0.08 -0.00 -0.01 23 1 -0.21 0.05 0.07 0.03 0.00 -0.00 0.27 -0.00 -0.03 24 1 0.04 0.10 0.08 -0.00 -0.00 -0.01 0.20 0.14 0.11 25 6 -0.02 -0.03 -0.12 0.00 0.00 0.01 0.01 0.10 -0.03 26 6 -0.00 -0.07 0.07 0.00 0.01 -0.00 -0.02 -0.07 -0.06 27 6 0.01 0.12 -0.03 -0.00 -0.01 -0.00 0.01 -0.06 0.10 28 6 -0.02 -0.03 -0.10 0.00 0.00 0.01 0.01 0.08 -0.02 29 6 -0.01 -0.11 0.04 0.00 0.00 0.00 -0.03 -0.10 -0.06 30 6 0.02 0.08 0.03 -0.00 0.00 -0.01 0.01 -0.04 0.09 31 1 0.02 -0.02 0.15 0.01 -0.02 0.01 0.01 0.31 -0.26 32 1 0.08 0.34 0.14 -0.01 -0.03 -0.01 0.07 0.37 0.03 33 1 0.11 0.16 0.50 -0.01 -0.01 -0.03 0.01 0.09 -0.05 34 1 0.02 -0.17 0.30 -0.00 -0.00 -0.01 0.01 0.29 -0.26 35 1 0.04 0.16 0.12 -0.01 -0.03 -0.01 0.06 0.34 0.02 36 8 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 1 0.02 0.01 0.08 -0.00 -0.02 -0.05 -0.00 -0.01 -0.02 82 83 84 A A A Frequencies -- 1531.4852 1620.0231 1620.3297 Red. masses -- 2.0975 5.2013 5.3729 Frc consts -- 2.8986 8.0427 8.3113 IR Inten -- 6.2884 0.9876 0.8754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.01 0.03 0.03 2 6 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 11 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 12 1 -0.01 -0.02 -0.08 0.03 -0.00 0.03 0.01 -0.00 -0.00 13 1 -0.05 -0.08 0.00 0.03 0.04 -0.01 0.04 -0.01 -0.01 14 6 0.10 0.03 0.02 0.07 -0.18 -0.17 0.02 -0.07 -0.07 15 6 -0.03 -0.07 -0.06 0.04 0.16 0.14 0.02 0.06 0.05 16 6 -0.10 0.02 0.03 0.13 -0.11 -0.12 0.04 -0.04 -0.04 17 6 0.07 0.04 0.03 -0.13 0.22 0.22 -0.04 0.08 0.08 18 6 -0.05 -0.09 -0.08 0.01 -0.14 -0.13 -0.00 -0.06 -0.05 19 6 -0.09 0.04 0.04 -0.13 0.08 0.09 -0.04 0.03 0.03 20 1 0.38 0.01 -0.03 0.24 0.06 0.03 0.08 0.03 0.01 21 1 0.28 0.21 0.17 0.21 0.03 0.00 0.08 0.02 0.01 22 1 0.10 0.01 -0.00 0.16 -0.33 -0.32 0.06 -0.12 -0.12 23 1 0.37 0.00 -0.04 -0.22 -0.11 -0.08 -0.08 -0.04 -0.03 24 1 0.28 0.20 0.16 -0.31 -0.16 -0.12 -0.12 -0.07 -0.05 25 6 -0.01 -0.07 0.02 0.02 0.03 0.09 -0.05 -0.10 -0.24 26 6 0.01 0.05 0.04 -0.02 -0.05 -0.05 0.05 0.16 0.13 27 6 -0.00 0.04 -0.07 0.01 -0.00 0.08 -0.03 -0.01 -0.19 28 6 -0.01 -0.06 0.02 -0.02 -0.04 -0.12 0.07 0.10 0.31 29 6 0.02 0.08 0.04 0.02 0.04 0.06 -0.05 -0.13 -0.16 30 6 -0.01 0.02 -0.06 -0.01 0.01 -0.07 0.03 -0.02 0.17 31 1 -0.00 -0.21 0.17 -0.01 -0.10 0.05 0.02 0.25 -0.10 32 1 -0.05 -0.27 -0.03 -0.01 -0.07 0.04 0.02 0.23 -0.10 33 1 -0.01 -0.07 0.03 0.04 0.05 0.17 -0.09 -0.13 -0.45 34 1 -0.00 -0.20 0.18 0.01 0.09 -0.01 -0.03 -0.22 0.01 35 1 -0.04 -0.25 -0.02 0.01 0.11 -0.02 -0.04 -0.32 0.04 36 8 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 37 1 0.01 0.00 0.02 -0.00 -0.00 -0.02 0.01 0.01 0.05 85 86 87 A A A Frequencies -- 1638.3996 1642.3998 1769.1495 Red. masses -- 5.2743 5.2931 9.9239 Frc consts -- 8.3418 8.4124 18.3004 IR Inten -- 7.2279 2.4551 155.6528 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.00 -0.01 0.02 -0.01 -0.00 -0.01 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.14 0.61 0.35 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.15 0.08 7 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.08 -0.14 8 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.14 -0.17 0.04 9 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 -0.40 -0.23 10 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.14 -0.10 -0.18 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.09 -0.19 0.00 12 1 0.01 -0.00 -0.00 0.02 -0.01 -0.03 -0.03 0.03 0.00 13 1 0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.03 0.01 0.02 14 6 -0.15 -0.05 -0.03 0.11 0.04 0.03 -0.00 0.00 0.00 15 6 0.18 0.10 0.08 -0.13 -0.08 -0.06 -0.00 -0.00 -0.00 16 6 -0.23 -0.02 0.01 0.15 0.02 0.00 0.00 0.00 0.00 17 6 0.12 0.02 0.01 -0.08 -0.02 -0.01 -0.00 -0.00 -0.00 18 6 -0.20 -0.10 -0.07 0.13 0.07 0.05 0.00 0.00 0.00 19 6 0.25 0.03 0.00 -0.17 -0.02 -0.00 -0.00 -0.00 -0.00 20 1 -0.33 0.07 0.11 0.23 -0.05 -0.07 0.00 -0.00 -0.00 21 1 0.12 0.21 0.18 -0.09 -0.14 -0.12 -0.00 -0.00 -0.00 22 1 0.11 0.07 0.06 -0.08 -0.04 -0.03 -0.00 0.00 0.00 23 1 0.27 -0.05 -0.08 -0.18 0.04 0.06 -0.00 0.00 0.00 24 1 -0.15 -0.20 -0.17 0.12 0.15 0.13 0.00 0.00 0.00 25 6 -0.01 -0.10 0.04 -0.02 -0.16 0.06 0.00 -0.00 -0.00 26 6 0.02 0.15 -0.01 0.03 0.23 -0.02 -0.00 0.00 -0.00 27 6 -0.01 -0.13 0.10 -0.01 -0.18 0.13 -0.00 -0.00 0.00 28 6 0.00 0.07 -0.05 0.01 0.10 -0.06 0.00 0.00 0.00 29 6 -0.02 -0.15 0.02 -0.03 -0.22 0.03 -0.00 -0.00 -0.00 30 6 0.01 0.15 -0.10 0.01 0.21 -0.14 -0.00 0.00 0.00 31 1 0.01 -0.14 0.21 0.02 -0.20 0.30 0.00 -0.00 0.00 32 1 0.04 0.17 0.09 0.06 0.25 0.13 0.00 0.00 0.00 33 1 0.02 0.10 0.01 0.02 0.13 -0.00 0.00 0.00 -0.00 34 1 -0.01 0.12 -0.17 -0.01 0.15 -0.24 0.00 -0.00 -0.00 35 1 -0.04 -0.18 -0.09 -0.06 -0.28 -0.12 0.00 -0.00 -0.00 36 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.00 0.00 0.01 0.01 0.00 0.02 0.00 -0.00 -0.00 88 89 90 A A A Frequencies -- 3022.4944 3031.0077 3044.7735 Red. masses -- 1.0531 1.0442 1.0679 Frc consts -- 5.6684 5.6520 5.8331 IR Inten -- 6.7655 9.5890 17.9854 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 0.01 0.00 0.00 0.01 0.00 -0.01 -0.06 -0.02 3 6 -0.01 -0.05 -0.03 -0.01 -0.03 -0.02 -0.00 0.01 -0.04 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.02 0.02 0.00 -0.03 -0.03 -0.01 -0.00 -0.00 0.00 6 1 -0.13 0.16 0.05 0.21 -0.25 -0.09 0.01 -0.02 -0.00 7 1 -0.08 -0.31 0.21 0.12 0.48 -0.32 0.01 0.05 -0.03 8 1 -0.03 -0.07 -0.32 0.05 0.11 0.47 -0.00 -0.00 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 0.55 -0.21 0.07 0.35 -0.13 -0.02 -0.12 0.04 11 1 0.04 0.01 0.57 0.03 0.01 0.35 0.03 0.02 0.40 12 1 -0.01 -0.10 0.03 -0.02 -0.11 0.04 0.11 0.75 -0.24 13 1 -0.01 0.00 -0.08 -0.01 0.00 -0.08 0.03 -0.02 0.42 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 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 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 91 92 93 A A A Frequencies -- 3049.4573 3082.9527 3088.1524 Red. masses -- 1.0908 1.0981 1.1015 Frc consts -- 5.9764 6.1495 6.1893 IR Inten -- 5.9658 4.3631 20.6071 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 -0.02 -0.03 -0.00 -0.01 0.02 0.00 0.04 -0.08 3 6 -0.01 -0.05 0.06 0.00 0.00 -0.01 0.00 0.01 -0.02 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.01 -0.00 0.03 -0.08 -0.00 0.01 -0.02 6 1 0.01 -0.01 -0.01 0.06 -0.07 -0.04 0.02 -0.02 -0.01 7 1 -0.01 -0.05 0.03 -0.13 -0.53 0.33 -0.03 -0.11 0.07 8 1 0.01 0.02 0.09 0.09 0.19 0.69 0.02 0.04 0.14 9 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 0.13 0.61 -0.21 -0.01 -0.04 0.01 -0.04 -0.16 0.05 11 1 -0.04 -0.04 -0.58 0.00 0.00 0.06 0.02 0.01 0.19 12 1 0.03 0.20 -0.07 0.02 0.12 -0.03 -0.07 -0.49 0.14 13 1 0.03 -0.01 0.40 -0.01 0.00 -0.19 0.06 -0.00 0.78 14 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 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 -0.00 -0.00 0.00 0.00 0.00 24 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 25 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3135.1231 3157.4430 3160.0403 Red. masses -- 1.1021 1.0852 1.0854 Frc consts -- 6.3825 6.3744 6.3861 IR Inten -- 11.5218 2.0570 0.4410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.04 -0.08 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 6 1 -0.58 0.67 0.23 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 0.05 0.18 -0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 0.04 0.07 0.32 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.01 14 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.01 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.02 19 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 20 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.16 -0.14 21 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.45 0.25 0.27 22 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.55 0.18 0.11 23 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.07 -0.36 -0.32 24 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 0.05 0.06 25 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.01 0.03 0.02 -0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.04 0.01 0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.01 0.01 -0.05 0.00 -0.00 0.00 30 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.00 -0.00 -0.00 31 1 -0.00 -0.00 -0.00 -0.11 -0.33 -0.31 0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.07 -0.12 0.55 -0.00 0.00 -0.01 33 1 0.00 0.00 -0.00 0.05 0.47 -0.16 -0.00 -0.01 0.00 34 1 0.00 0.00 0.00 -0.10 -0.32 -0.29 0.00 0.00 0.00 35 1 -0.00 0.00 -0.00 0.01 -0.02 0.07 -0.00 0.00 -0.00 36 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 97 98 99 A A A Frequencies -- 3164.2317 3168.8389 3173.8289 Red. masses -- 1.0880 1.0887 1.0922 Frc consts -- 6.4183 6.4409 6.4823 IR Inten -- 4.3574 8.7599 21.4925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 0.02 14 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.04 -0.04 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 0.04 -0.02 -0.03 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.00 0.00 0.00 20 1 0.00 0.01 0.00 -0.05 -0.24 -0.21 -0.00 -0.00 -0.00 21 1 0.01 -0.00 -0.00 -0.47 0.26 0.29 0.01 -0.00 -0.00 22 1 0.00 0.00 0.00 -0.10 -0.04 -0.02 0.00 0.00 0.00 23 1 -0.00 -0.01 -0.01 0.10 0.50 0.45 -0.00 -0.00 -0.00 24 1 -0.00 0.00 0.00 0.15 -0.09 -0.09 0.00 -0.00 -0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 27 6 -0.01 -0.04 -0.04 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 28 6 0.00 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.04 0.01 29 6 -0.00 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.04 30 6 0.01 0.04 0.03 0.00 0.00 0.00 -0.01 -0.04 -0.03 31 1 -0.14 -0.42 -0.39 -0.00 -0.00 -0.00 0.14 0.41 0.38 32 1 0.04 -0.07 0.30 0.00 -0.00 0.01 0.06 -0.11 0.47 33 1 -0.03 -0.29 0.09 -0.00 -0.00 0.00 0.04 0.41 -0.14 34 1 0.15 0.47 0.44 0.00 0.01 0.01 0.10 0.34 0.32 35 1 -0.01 0.02 -0.11 -0.00 0.00 -0.00 -0.01 0.02 -0.09 36 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 3180.5446 3184.8405 3187.7931 Red. masses -- 1.0921 1.0966 1.0949 Frc consts -- 6.5093 6.5533 6.5554 IR Inten -- 18.1723 17.1866 13.2683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 16 6 -0.00 -0.03 -0.02 0.00 0.00 0.00 -0.00 0.01 0.01 17 6 -0.06 -0.02 -0.01 0.00 0.00 0.00 0.03 0.01 0.01 18 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.04 -0.02 -0.02 19 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 -0.01 -0.05 -0.04 20 1 0.09 0.43 0.38 -0.00 -0.01 -0.01 0.11 0.52 0.47 21 1 0.06 -0.04 -0.04 -0.00 0.00 0.00 -0.40 0.22 0.24 22 1 0.62 0.21 0.13 -0.01 -0.00 -0.00 -0.37 -0.13 -0.08 23 1 0.05 0.29 0.26 -0.00 -0.00 -0.00 -0.02 -0.10 -0.09 24 1 0.17 -0.10 -0.11 -0.00 0.00 0.00 -0.17 0.10 0.10 25 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.01 -0.06 0.02 -0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.01 -0.01 0.05 0.00 -0.00 0.00 30 6 0.00 0.00 0.00 0.01 0.02 0.02 -0.00 -0.00 -0.00 31 1 -0.00 -0.00 -0.00 -0.07 -0.21 -0.19 0.00 0.00 0.00 32 1 -0.00 0.00 -0.01 -0.07 0.13 -0.57 -0.00 0.00 -0.00 33 1 0.00 0.01 -0.00 0.07 0.64 -0.21 0.00 0.01 -0.00 34 1 0.00 0.00 0.00 0.07 0.22 0.21 0.00 0.00 0.00 35 1 -0.00 0.00 -0.00 -0.01 0.02 -0.11 -0.00 0.00 -0.00 36 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 103 104 105 A A A Frequencies -- 3197.0202 3208.7854 3819.4903 Red. masses -- 1.0925 1.0914 1.0665 Frc consts -- 6.5791 6.6211 9.1665 IR Inten -- 4.8364 2.5383 30.3482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.06 0.03 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.01 0.04 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.07 0.04 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.15 -0.05 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.05 -0.25 -0.22 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.70 -0.40 -0.43 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 -0.01 0.02 -0.08 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 31 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.00 0.04 -0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.04 0.14 0.12 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.11 -0.22 0.95 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.02 37 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.34 0.88 -0.34 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 254.13068 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4154.762613 6198.775226 8760.343927 X 0.999916 0.011657 0.005647 Y -0.011664 0.999931 0.001183 Z -0.005633 -0.001249 0.999983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02085 0.01397 0.00989 Rotational constants (GHZ): 0.43438 0.29114 0.20601 Zero-point vibrational energy 803989.3 (Joules/Mol) 192.15805 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.82 48.27 58.38 61.64 89.59 (Kelvin) 99.66 121.41 166.09 258.32 282.42 307.98 322.29 383.04 407.31 427.78 479.53 514.53 595.03 598.73 618.12 651.21 691.55 725.99 785.40 840.45 906.11 915.60 916.40 941.96 1026.50 1030.41 1042.96 1086.04 1107.29 1138.66 1199.07 1233.68 1237.28 1268.38 1324.68 1344.44 1364.46 1367.45 1417.70 1421.08 1425.34 1442.13 1443.95 1467.94 1468.82 1511.47 1514.41 1537.49 1561.21 1572.59 1594.50 1626.92 1682.68 1697.78 1702.42 1704.13 1714.81 1738.19 1743.59 1748.42 1862.01 1895.11 1902.32 1915.83 1949.53 1960.81 1973.99 1995.90 2014.14 2096.85 2112.57 2126.56 2129.72 2133.32 2148.08 2200.74 2203.47 2330.85 2331.29 2357.29 2363.05 2545.41 4348.70 4360.94 4380.75 4387.49 4435.68 4443.16 4510.74 4542.86 4546.59 4552.62 4559.25 4566.43 4576.09 4582.28 4586.52 4599.80 4616.73 5495.39 Zero-point correction= 0.306223 (Hartree/Particle) Thermal correction to Energy= 0.324137 Thermal correction to Enthalpy= 0.325081 Thermal correction to Gibbs Free Energy= 0.257840 Sum of electronic and zero-point Energies= -809.030453 Sum of electronic and thermal Energies= -809.012540 Sum of electronic and thermal Enthalpies= -809.011596 Sum of electronic and thermal Free Energies= -809.078836 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 203.399 68.404 141.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.498 Rotational 0.889 2.981 33.778 Vibrational 201.622 62.443 65.244 Vibration 1 0.593 1.985 6.498 Vibration 2 0.594 1.983 5.608 Vibration 3 0.594 1.981 5.231 Vibration 4 0.595 1.980 5.123 Vibration 5 0.597 1.972 4.384 Vibration 6 0.598 1.969 4.174 Vibration 7 0.601 1.960 3.786 Vibration 8 0.608 1.937 3.175 Vibration 9 0.629 1.867 2.333 Vibration 10 0.636 1.845 2.168 Vibration 11 0.644 1.820 2.009 Vibration 12 0.649 1.805 1.927 Vibration 13 0.672 1.735 1.621 Vibration 14 0.682 1.705 1.515 Vibration 15 0.691 1.679 1.432 Vibration 16 0.715 1.609 1.244 Vibration 17 0.733 1.560 1.132 Vibration 18 0.777 1.441 0.914 Vibration 19 0.779 1.435 0.905 Vibration 20 0.791 1.406 0.860 Vibration 21 0.811 1.355 0.788 Vibration 22 0.837 1.293 0.708 Vibration 23 0.860 1.240 0.647 Vibration 24 0.901 1.149 0.553 Vibration 25 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.252217-118 -118.598226 -273.082507 Total V=0 0.179725D+23 22.254607 51.243127 Vib (Bot) 0.294579-133 -133.530798 -307.466024 Vib (Bot) 1 0.967049D+01 0.985448 2.269078 Vib (Bot) 2 0.616976D+01 0.790268 1.819660 Vib (Bot) 3 0.509911D+01 0.707494 1.629065 Vib (Bot) 4 0.482833D+01 0.683797 1.574500 Vib (Bot) 5 0.331563D+01 0.520566 1.198648 Vib (Bot) 6 0.297770D+01 0.473881 1.091150 Vib (Bot) 7 0.243883D+01 0.387181 0.891517 Vib (Bot) 8 0.177213D+01 0.248495 0.572181 Vib (Bot) 9 0.111886D+01 0.048774 0.112307 Vib (Bot) 10 0.101724D+01 0.007424 0.017093 Vib (Bot) 11 0.926361D+00 -0.033220 -0.076492 Vib (Bot) 12 0.881560D+00 -0.054748 -0.126063 Vib (Bot) 13 0.727315D+00 -0.138278 -0.318396 Vib (Bot) 14 0.678034D+00 -0.168748 -0.388558 Vib (Bot) 15 0.640597D+00 -0.193415 -0.445355 Vib (Bot) 16 0.559477D+00 -0.252218 -0.580752 Vib (Bot) 17 0.513349D+00 -0.289587 -0.666800 Vib (Bot) 18 0.426652D+00 -0.369927 -0.851787 Vib (Bot) 19 0.423189D+00 -0.373466 -0.859937 Vib (Bot) 20 0.405691D+00 -0.391804 -0.902162 Vib (Bot) 21 0.378077D+00 -0.422420 -0.972658 Vib (Bot) 22 0.347760D+00 -0.458720 -1.056241 Vib (Bot) 23 0.324388D+00 -0.488935 -1.125814 Vib (Bot) 24 0.288622D+00 -0.539671 -1.242638 Vib (Bot) 25 0.259784D+00 -0.585388 -1.347905 Vib (V=0) 0.209911D+08 7.322036 16.859610 Vib (V=0) 1 0.101834D+02 1.007893 2.320759 Vib (V=0) 2 0.668999D+01 0.825425 1.900612 Vib (V=0) 3 0.562356D+01 0.750011 1.726965 Vib (V=0) 4 0.535415D+01 0.728690 1.677871 Vib (V=0) 5 0.385312D+01 0.585813 1.348883 Vib (V=0) 6 0.351938D+01 0.546467 1.258286 Vib (V=0) 7 0.298955D+01 0.475606 1.095124 Vib (V=0) 8 0.234131D+01 0.369460 0.850712 Vib (V=0) 9 0.172550D+01 0.236914 0.545514 Vib (V=0) 10 0.163348D+01 0.213114 0.490713 Vib (V=0) 11 0.155268D+01 0.191083 0.439985 Vib (V=0) 12 0.151348D+01 0.179977 0.414413 Vib (V=0) 13 0.138260D+01 0.140697 0.323967 Vib (V=0) 14 0.134245D+01 0.127900 0.294500 Vib (V=0) 15 0.131263D+01 0.118142 0.272031 Vib (V=0) 16 0.125034D+01 0.097029 0.223418 Vib (V=0) 17 0.121661D+01 0.085151 0.196067 Vib (V=0) 18 0.115729D+01 0.063443 0.146082 Vib (V=0) 19 0.115505D+01 0.062600 0.144142 Vib (V=0) 20 0.114388D+01 0.058382 0.134429 Vib (V=0) 21 0.112685D+01 0.051866 0.119427 Vib (V=0) 22 0.110905D+01 0.044950 0.103500 Vib (V=0) 23 0.109601D+01 0.039814 0.091676 Vib (V=0) 24 0.107732D+01 0.032346 0.074480 Vib (V=0) 25 0.106346D+01 0.026721 0.061528 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.159235D+09 8.202040 18.885894 Rotational 0.537690D+07 6.730532 15.497623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003108 0.000004547 -0.000002239 2 6 -0.000002385 -0.000000347 0.000001760 3 6 0.000002908 -0.000002398 -0.000000164 4 6 0.000000644 0.000001404 0.000000077 5 6 0.000000342 -0.000001422 0.000000163 6 1 0.000000410 0.000000090 -0.000000406 7 1 0.000001223 0.000000552 -0.000000897 8 1 0.000000406 0.000000307 -0.000000524 9 8 0.000000382 0.000000022 0.000000095 10 1 -0.000000551 0.000000783 -0.000000380 11 1 -0.000000536 0.000000798 -0.000000414 12 1 0.000000570 -0.000000614 0.000000579 13 1 0.000000601 -0.000000365 -0.000000736 14 6 0.000001025 -0.000000260 -0.000003715 15 6 -0.000003540 0.000000309 0.000000962 16 6 0.000001410 -0.000000945 0.000003143 17 6 0.000000441 0.000000097 -0.000001669 18 6 -0.000003497 -0.000000360 0.000000851 19 6 0.000001290 -0.000000625 0.000004111 20 1 -0.000000924 0.000000152 -0.000000601 21 1 -0.000000422 0.000000119 0.000000596 22 1 -0.000000629 -0.000000702 0.000001091 23 1 -0.000000232 -0.000000892 0.000000756 24 1 0.000000205 -0.000000778 0.000000240 25 6 -0.000000496 -0.000001297 0.000000649 26 6 0.000000579 0.000000020 -0.000001257 27 6 0.000000011 0.000001597 -0.000000587 28 6 -0.000000392 -0.000000032 -0.000000169 29 6 0.000001113 -0.000000249 -0.000000994 30 6 0.000000066 0.000001668 -0.000000313 31 1 0.000000395 -0.000000531 -0.000000016 32 1 0.000000548 0.000000110 -0.000000343 33 1 0.000000191 0.000000590 -0.000000887 34 1 -0.000000139 0.000000790 -0.000000740 35 1 -0.000000395 0.000000613 -0.000000055 36 8 -0.000003345 -0.000002996 0.000002117 37 1 -0.000000389 0.000000241 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004547 RMS 0.000001323 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004418 RMS 0.000000551 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 --- 0.00021 0.00127 0.00179 0.00194 0.00287 Eigenvalues --- 0.00361 0.00686 0.01593 0.01636 0.01695 Eigenvalues --- 0.01716 0.01745 0.01796 0.02114 0.02150 Eigenvalues --- 0.02342 0.02351 0.02444 0.02451 0.02648 Eigenvalues --- 0.02654 0.02731 0.02828 0.02838 0.02890 Eigenvalues --- 0.02917 0.03568 0.03829 0.03857 0.04089 Eigenvalues --- 0.05349 0.05518 0.05562 0.07093 0.07743 Eigenvalues --- 0.07923 0.08945 0.10046 0.10902 0.10933 Eigenvalues --- 0.11510 0.11573 0.11905 0.11995 0.12017 Eigenvalues --- 0.12356 0.12374 0.12535 0.12761 0.12812 Eigenvalues --- 0.12850 0.13445 0.15531 0.17890 0.18543 Eigenvalues --- 0.18756 0.18892 0.19219 0.19291 0.19609 Eigenvalues --- 0.19610 0.19636 0.20317 0.21065 0.21890 Eigenvalues --- 0.23068 0.24196 0.26708 0.27831 0.28068 Eigenvalues --- 0.28511 0.29601 0.30196 0.30613 0.31601 Eigenvalues --- 0.32469 0.33059 0.33126 0.33604 0.33893 Eigenvalues --- 0.33987 0.34559 0.34735 0.35285 0.35357 Eigenvalues --- 0.35441 0.35488 0.35637 0.35703 0.35736 Eigenvalues --- 0.35917 0.36719 0.36941 0.40704 0.40737 Eigenvalues --- 0.41470 0.41963 0.45811 0.45930 0.46104 Eigenvalues --- 0.46145 0.50301 0.50402 0.52494 0.82778 Angle between quadratic step and forces= 80.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009807 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91967 0.00000 0.00000 0.00001 0.00001 2.91968 R2 2.90618 0.00000 0.00000 0.00000 0.00000 2.90618 R3 2.89737 0.00000 0.00000 0.00000 0.00000 2.89738 R4 2.72655 -0.00000 0.00000 -0.00002 -0.00002 2.72653 R5 2.88000 0.00000 0.00000 0.00001 0.00001 2.88000 R6 2.06528 -0.00000 0.00000 -0.00000 -0.00000 2.06527 R7 2.06246 -0.00000 0.00000 -0.00000 -0.00000 2.06246 R8 2.86835 0.00000 0.00000 0.00000 0.00000 2.86835 R9 2.06992 -0.00000 0.00000 -0.00001 -0.00001 2.06992 R10 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 R11 2.86380 0.00000 0.00000 -0.00000 -0.00000 2.86380 R12 2.29073 0.00000 0.00000 0.00000 0.00000 2.29073 R13 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R14 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R15 2.06546 0.00000 0.00000 0.00000 0.00000 2.06547 R16 2.63553 0.00000 0.00000 0.00001 0.00001 2.63554 R17 2.64592 -0.00000 0.00000 -0.00001 -0.00001 2.64591 R18 2.63502 -0.00000 0.00000 -0.00001 -0.00001 2.63502 R19 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R20 2.62259 0.00000 0.00000 0.00001 0.00001 2.62259 R21 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R22 2.63271 -0.00000 0.00000 -0.00001 -0.00001 2.63270 R23 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R24 2.62186 0.00000 0.00000 0.00001 0.00001 2.62187 R25 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R26 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 R27 2.63413 0.00000 0.00000 0.00000 0.00000 2.63413 R28 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R29 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63331 R30 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R31 2.62484 0.00000 0.00000 0.00000 0.00000 2.62484 R32 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R33 2.63105 -0.00000 0.00000 -0.00000 -0.00000 2.63105 R34 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R35 2.62467 0.00000 0.00000 0.00000 0.00000 2.62468 R36 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R37 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R38 1.82206 -0.00000 0.00000 -0.00000 -0.00000 1.82206 A1 1.96681 0.00000 0.00000 0.00000 0.00000 1.96682 A2 1.92741 -0.00000 0.00000 -0.00001 -0.00001 1.92740 A3 1.89486 -0.00000 0.00000 0.00000 0.00000 1.89486 A4 1.91687 -0.00000 0.00000 -0.00000 -0.00000 1.91687 A5 1.89079 -0.00000 0.00000 -0.00000 -0.00000 1.89079 A6 1.86370 0.00000 0.00000 0.00001 0.00001 1.86371 A7 1.98163 -0.00000 0.00000 -0.00001 -0.00001 1.98162 A8 1.89944 0.00000 0.00000 0.00001 0.00001 1.89944 A9 1.91933 0.00000 0.00000 -0.00001 -0.00001 1.91932 A10 1.90182 0.00000 0.00000 -0.00001 -0.00001 1.90181 A11 1.90417 0.00000 0.00000 0.00001 0.00001 1.90418 A12 1.85297 -0.00000 0.00000 0.00001 0.00001 1.85298 A13 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A14 1.94455 -0.00000 0.00000 0.00000 0.00000 1.94455 A15 1.92856 -0.00000 0.00000 -0.00002 -0.00002 1.92854 A16 1.88646 0.00000 0.00000 0.00002 0.00002 1.88648 A17 1.88104 -0.00000 0.00000 -0.00001 -0.00001 1.88102 A18 1.83312 0.00000 0.00000 0.00001 0.00001 1.83314 A19 2.02882 0.00000 0.00000 -0.00000 -0.00000 2.02882 A20 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A21 2.11904 -0.00000 0.00000 0.00000 0.00000 2.11904 A22 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A23 1.91189 0.00000 0.00000 0.00003 0.00003 1.91192 A24 1.93660 -0.00000 0.00000 -0.00003 -0.00003 1.93657 A25 1.90687 0.00000 0.00000 0.00003 0.00003 1.90689 A26 1.92167 0.00000 0.00000 -0.00002 -0.00002 1.92165 A27 1.86627 -0.00000 0.00000 -0.00001 -0.00001 1.86626 A28 2.15461 -0.00000 0.00000 -0.00000 -0.00000 2.15461 A29 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 A30 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A31 2.10753 0.00000 0.00000 0.00000 0.00000 2.10754 A32 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A33 2.07048 0.00000 0.00000 0.00000 0.00000 2.07049 A34 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A35 2.08537 0.00000 0.00000 0.00000 0.00000 2.08538 A36 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09709 A37 2.08378 -0.00000 0.00000 -0.00000 -0.00000 2.08378 A38 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A39 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A40 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A41 2.09592 0.00000 0.00000 0.00000 0.00000 2.09593 A42 2.08965 -0.00000 0.00000 -0.00001 -0.00001 2.08964 A43 2.11185 0.00000 0.00000 0.00000 0.00000 2.11185 A44 2.07996 0.00000 0.00000 0.00001 0.00001 2.07997 A45 2.09137 -0.00000 0.00000 -0.00001 -0.00001 2.09136 A46 2.12393 -0.00000 0.00000 -0.00000 -0.00000 2.12393 A47 2.08913 0.00000 0.00000 0.00000 0.00000 2.08914 A48 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A49 2.10385 0.00000 0.00000 0.00000 0.00000 2.10385 A50 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A51 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A52 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A53 2.08555 0.00000 0.00000 0.00000 0.00000 2.08555 A54 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A55 2.08298 -0.00000 0.00000 -0.00000 -0.00000 2.08298 A56 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A57 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A58 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A59 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A60 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A61 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A62 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A63 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A64 1.87742 0.00000 0.00000 0.00001 0.00001 1.87743 D1 -3.07970 0.00000 0.00000 -0.00001 -0.00001 -3.07971 D2 -0.95841 -0.00000 0.00000 -0.00002 -0.00002 -0.95844 D3 1.06455 0.00000 0.00000 -0.00001 -0.00001 1.06454 D4 1.05259 0.00000 0.00000 -0.00000 -0.00000 1.05258 D5 -3.10931 -0.00000 0.00000 -0.00002 -0.00002 -3.10933 D6 -1.08634 0.00000 0.00000 -0.00001 -0.00001 -1.08635 D7 -0.98517 0.00000 0.00000 -0.00001 -0.00001 -0.98518 D8 1.13611 -0.00000 0.00000 -0.00002 -0.00002 1.13609 D9 -3.12410 0.00000 0.00000 -0.00001 -0.00001 -3.12411 D10 -0.14374 0.00000 0.00000 0.00009 0.00009 -0.14365 D11 2.98996 0.00000 0.00000 0.00007 0.00007 2.99002 D12 2.01302 -0.00000 0.00000 0.00008 0.00008 2.01310 D13 -1.13647 -0.00000 0.00000 0.00006 0.00006 -1.13641 D14 -2.24061 0.00000 0.00000 0.00008 0.00008 -2.24053 D15 0.89308 0.00000 0.00000 0.00006 0.00006 0.89315 D16 -1.98723 0.00000 0.00000 -0.00000 -0.00000 -1.98723 D17 1.14074 0.00000 0.00000 0.00000 0.00000 1.14074 D18 2.11631 -0.00000 0.00000 0.00000 0.00000 2.11631 D19 -1.03890 -0.00000 0.00000 0.00001 0.00001 -1.03890 D20 0.06976 -0.00000 0.00000 0.00000 0.00000 0.06976 D21 -3.08545 0.00000 0.00000 0.00000 0.00000 -3.08545 D22 -1.33038 -0.00000 0.00000 -0.00006 -0.00006 -1.33043 D23 0.81086 0.00000 0.00000 -0.00006 -0.00006 0.81081 D24 2.87455 -0.00000 0.00000 -0.00005 -0.00005 2.87450 D25 3.05187 -0.00000 0.00000 -0.00021 -0.00021 3.05166 D26 -1.09560 0.00000 0.00000 -0.00018 -0.00018 -1.09578 D27 0.93527 -0.00000 0.00000 -0.00018 -0.00018 0.93509 D28 0.93191 -0.00000 0.00000 -0.00020 -0.00020 0.93171 D29 3.06763 0.00000 0.00000 -0.00018 -0.00018 3.06745 D30 -1.18469 0.00000 0.00000 -0.00017 -0.00017 -1.18486 D31 -1.08404 -0.00000 0.00000 -0.00022 -0.00022 -1.08426 D32 1.05168 -0.00000 0.00000 -0.00019 -0.00019 1.05149 D33 3.08255 -0.00000 0.00000 -0.00019 -0.00019 3.08236 D34 3.06102 0.00000 0.00000 -0.00003 -0.00003 3.06099 D35 -0.07625 0.00000 0.00000 -0.00006 -0.00006 -0.07630 D36 0.89352 0.00000 0.00000 -0.00005 -0.00005 0.89347 D37 -2.24375 0.00000 0.00000 -0.00008 -0.00008 -2.24382 D38 -1.07920 -0.00000 0.00000 -0.00006 -0.00006 -1.07926 D39 2.06672 -0.00000 0.00000 -0.00009 -0.00009 2.06663 D40 3.00480 -0.00000 0.00000 0.00031 0.00031 3.00511 D41 -1.18228 0.00000 0.00000 0.00036 0.00036 -1.18192 D42 0.87424 0.00000 0.00000 0.00035 0.00035 0.87459 D43 -0.14107 -0.00000 0.00000 0.00034 0.00034 -0.14074 D44 1.95503 0.00000 0.00000 0.00039 0.00039 1.95542 D45 -2.27163 0.00000 0.00000 0.00038 0.00038 -2.27125 D46 3.13324 -0.00000 0.00000 -0.00002 -0.00002 3.13322 D47 -0.00481 -0.00000 0.00000 -0.00002 -0.00002 -0.00484 D48 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D49 -3.13850 -0.00000 0.00000 -0.00001 -0.00001 -3.13851 D50 -3.13004 0.00000 0.00000 0.00002 0.00002 -3.13002 D51 0.01225 0.00000 0.00000 0.00002 0.00002 0.01227 D52 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D53 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13682 D54 -0.00233 -0.00000 0.00000 -0.00001 -0.00001 -0.00233 D55 -3.14067 -0.00000 0.00000 -0.00001 -0.00001 -3.14068 D56 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D57 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D58 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D59 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D60 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D61 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D62 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D63 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D64 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D65 -0.00260 0.00000 0.00000 0.00001 0.00001 -0.00260 D66 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D67 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D68 -3.14134 -0.00000 0.00000 -0.00001 -0.00001 -3.14135 D69 -0.00045 -0.00000 0.00000 -0.00001 -0.00001 -0.00046 D70 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D71 -0.01961 0.00000 0.00000 0.00001 0.00001 -0.01961 D72 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00369 D73 3.13545 0.00000 0.00000 0.00000 0.00000 3.13546 D74 -3.12222 -0.00000 0.00000 -0.00000 -0.00000 -3.12223 D75 0.03612 -0.00000 0.00000 -0.00000 -0.00000 0.03611 D76 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D77 -3.11868 -0.00000 0.00000 -0.00000 -0.00000 -3.11868 D78 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D79 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D80 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D81 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D82 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D83 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D84 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D85 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D86 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D87 3.13283 0.00000 0.00000 0.00000 0.00000 3.13284 D88 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D89 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D90 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D91 3.12121 0.00000 0.00000 0.00000 0.00000 3.12121 D92 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D93 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-6.883560D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.545 -DE/DX = 0.0 ! ! R2 R(1,14) 1.5379 -DE/DX = 0.0 ! ! R3 R(1,25) 1.5332 -DE/DX = 0.0 ! ! R4 R(1,36) 1.4428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.524 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0914 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5179 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5155 -DE/DX = 0.0 ! ! R12 R(4,9) 1.2122 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0884 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0943 -DE/DX = 0.0 ! ! R15 R(5,8) 1.093 -DE/DX = 0.0 ! ! R16 R(14,15) 1.3947 -DE/DX = 0.0 ! ! R17 R(14,19) 1.4002 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3944 -DE/DX = 0.0 ! ! R19 R(15,24) 1.0816 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3878 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0837 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3932 -DE/DX = 0.0 ! ! R23 R(17,22) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3874 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0838 -DE/DX = 0.0 ! ! R26 R(19,20) 1.083 -DE/DX = 0.0 ! ! R27 R(25,26) 1.3939 -DE/DX = 0.0 ! ! R28 R(25,30) 1.3976 -DE/DX = 0.0 ! ! R29 R(26,27) 1.3935 -DE/DX = 0.0 ! ! R30 R(26,35) 1.0808 -DE/DX = 0.0 ! ! R31 R(27,28) 1.389 -DE/DX = 0.0 ! ! R32 R(27,34) 1.084 -DE/DX = 0.0 ! ! R33 R(28,29) 1.3923 -DE/DX = 0.0 ! ! R34 R(28,33) 1.0835 -DE/DX = 0.0 ! ! R35 R(29,30) 1.3889 -DE/DX = 0.0 ! ! R36 R(29,32) 1.0837 -DE/DX = 0.0 ! ! R37 R(30,31) 1.084 -DE/DX = 0.0 ! ! R38 R(36,37) 0.9642 -DE/DX = 0.0 ! ! A1 A(2,1,14) 112.6901 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.4325 -DE/DX = 0.0 ! ! A3 A(2,1,36) 108.5676 -DE/DX = 0.0 ! ! A4 A(14,1,25) 109.8284 -DE/DX = 0.0 ! ! A5 A(14,1,36) 108.3344 -DE/DX = 0.0 ! ! A6 A(25,1,36) 106.7822 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.539 -DE/DX = 0.0 ! ! A8 A(1,2,12) 108.8297 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.9693 -DE/DX = 0.0 ! ! A10 A(3,2,12) 108.9662 -DE/DX = 0.0 ! ! A11 A(3,2,13) 109.1011 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.1674 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6094 -DE/DX = 0.0 ! ! A14 A(2,3,10) 111.4144 -DE/DX = 0.0 ! ! A15 A(2,3,11) 110.4985 -DE/DX = 0.0 ! ! A16 A(4,3,10) 108.0863 -DE/DX = 0.0 ! ! A17 A(4,3,11) 107.7755 -DE/DX = 0.0 ! ! A18 A(10,3,11) 105.0303 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.2427 -DE/DX = 0.0 ! ! A20 A(3,4,9) 122.345 -DE/DX = 0.0 ! ! A21 A(5,4,9) 121.4118 -DE/DX = 0.0 ! ! A22 A(4,5,6) 109.9875 -DE/DX = 0.0 ! ! A23 A(4,5,7) 109.5432 -DE/DX = 0.0 ! ! A24 A(4,5,8) 110.9592 -DE/DX = 0.0 ! ! A25 A(6,5,7) 109.2554 -DE/DX = 0.0 ! ! A26 A(6,5,8) 110.1034 -DE/DX = 0.0 ! ! A27 A(7,5,8) 106.9293 -DE/DX = 0.0 ! ! A28 A(1,14,15) 123.45 -DE/DX = 0.0 ! ! A29 A(1,14,19) 118.2402 -DE/DX = 0.0 ! ! A30 A(15,14,19) 118.3083 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.7528 -DE/DX = 0.0 ! ! A32 A(14,15,24) 120.6168 -DE/DX = 0.0 ! ! A33 A(16,15,24) 118.63 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.3624 -DE/DX = 0.0 ! ! A35 A(15,16,23) 119.483 -DE/DX = 0.0 ! ! A36 A(17,16,23) 120.1543 -DE/DX = 0.0 ! ! A37 A(16,17,18) 119.3918 -DE/DX = 0.0 ! ! A38 A(16,17,22) 120.3141 -DE/DX = 0.0 ! ! A39 A(18,17,22) 120.2941 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.1837 -DE/DX = 0.0 ! ! A41 A(17,18,21) 120.0876 -DE/DX = 0.0 ! ! A42 A(19,18,21) 119.728 -DE/DX = 0.0 ! ! A43 A(14,19,18) 121.0003 -DE/DX = 0.0 ! ! A44 A(14,19,20) 119.1729 -DE/DX = 0.0 ! ! A45 A(18,19,20) 119.8268 -DE/DX = 0.0 ! ! A46 A(1,25,26) 121.6921 -DE/DX = 0.0 ! ! A47 A(1,25,30) 119.6986 -DE/DX = 0.0 ! ! A48 A(26,25,30) 118.6048 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.5417 -DE/DX = 0.0 ! ! A50 A(25,26,35) 119.3509 -DE/DX = 0.0 ! ! A51 A(27,26,35) 120.1073 -DE/DX = 0.0 ! ! A52 A(26,27,28) 120.4576 -DE/DX = 0.0 ! ! A53 A(26,27,34) 119.4932 -DE/DX = 0.0 ! ! A54 A(28,27,34) 120.0492 -DE/DX = 0.0 ! ! A55 A(27,28,29) 119.3459 -DE/DX = 0.0 ! ! A56 A(27,28,33) 120.3816 -DE/DX = 0.0 ! ! A57 A(29,28,33) 120.2719 -DE/DX = 0.0 ! ! A58 A(28,29,30) 120.1811 -DE/DX = 0.0 ! ! A59 A(28,29,32) 120.1348 -DE/DX = 0.0 ! ! A60 A(30,29,32) 119.6826 -DE/DX = 0.0 ! ! A61 A(25,30,29) 120.8679 -DE/DX = 0.0 ! ! A62 A(25,30,31) 119.9039 -DE/DX = 0.0 ! ! A63 A(29,30,31) 119.2213 -DE/DX = 0.0 ! ! A64 A(1,36,37) 107.5684 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -176.4539 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -54.9131 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 60.9943 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 60.3089 -DE/DX = 0.0 ! ! D5 D(25,1,2,12) -178.1503 -DE/DX = 0.0 ! ! D6 D(25,1,2,13) -62.2429 -DE/DX = 0.0 ! ! D7 D(36,1,2,3) -56.4463 -DE/DX = 0.0 ! ! D8 D(36,1,2,12) 65.0945 -DE/DX = 0.0 ! ! D9 D(36,1,2,13) -178.998 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) -8.2355 -DE/DX = 0.0 ! ! D11 D(2,1,14,19) 171.3119 -DE/DX = 0.0 ! ! D12 D(25,1,14,15) 115.3374 -DE/DX = 0.0 ! ! D13 D(25,1,14,19) -65.1151 -DE/DX = 0.0 ! ! D14 D(36,1,14,15) -128.3776 -DE/DX = 0.0 ! ! D15 D(36,1,14,19) 51.1699 -DE/DX = 0.0 ! ! D16 D(2,1,25,26) -113.8601 -DE/DX = 0.0 ! ! D17 D(2,1,25,30) 65.3596 -DE/DX = 0.0 ! ! D18 D(14,1,25,26) 121.2556 -DE/DX = 0.0 ! ! D19 D(14,1,25,30) -59.5247 -DE/DX = 0.0 ! ! D20 D(36,1,25,26) 3.9971 -DE/DX = 0.0 ! ! D21 D(36,1,25,30) -176.7833 -DE/DX = 0.0 ! ! D22 D(2,1,36,37) -76.2249 -DE/DX = 0.0 ! ! D23 D(14,1,36,37) 46.459 -DE/DX = 0.0 ! ! D24 D(25,1,36,37) 164.6998 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 174.8592 -DE/DX = 0.0 ! ! D26 D(1,2,3,10) -62.7731 -DE/DX = 0.0 ! ! D27 D(1,2,3,11) 53.587 -DE/DX = 0.0 ! ! D28 D(12,2,3,4) 53.3946 -DE/DX = 0.0 ! ! D29 D(12,2,3,10) 175.7623 -DE/DX = 0.0 ! ! D30 D(12,2,3,11) -67.8776 -DE/DX = 0.0 ! ! D31 D(13,2,3,4) -62.1109 -DE/DX = 0.0 ! ! D32 D(13,2,3,10) 60.2568 -DE/DX = 0.0 ! ! D33 D(13,2,3,11) 176.6169 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 175.3837 -DE/DX = 0.0 ! ! D35 D(2,3,4,9) -4.3685 -DE/DX = 0.0 ! ! D36 D(10,3,4,5) 51.195 -DE/DX = 0.0 ! ! D37 D(10,3,4,9) -128.5573 -DE/DX = 0.0 ! ! D38 D(11,3,4,5) -61.8334 -DE/DX = 0.0 ! ! D39 D(11,3,4,9) 118.4144 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 172.1623 -DE/DX = 0.0 ! ! D41 D(3,4,5,7) -67.7398 -DE/DX = 0.0 ! ! D42 D(3,4,5,8) 50.0905 -DE/DX = 0.0 ! ! D43 D(9,4,5,6) -8.0829 -DE/DX = 0.0 ! ! D44 D(9,4,5,7) 112.0149 -DE/DX = 0.0 ! ! D45 D(9,4,5,8) -130.1548 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 179.5212 -DE/DX = 0.0 ! ! D47 D(1,14,15,24) -0.2759 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) -0.0259 -DE/DX = 0.0 ! ! D49 D(19,14,15,24) -179.8231 -DE/DX = 0.0 ! ! D50 D(1,14,19,18) -179.3382 -DE/DX = 0.0 ! ! D51 D(1,14,19,20) 0.702 -DE/DX = 0.0 ! ! D52 D(15,14,19,18) 0.233 -DE/DX = 0.0 ! ! D53 D(15,14,19,20) -179.7269 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) -0.1334 -DE/DX = 0.0 ! ! D55 D(14,15,16,23) -179.9472 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) 179.6676 -DE/DX = 0.0 ! ! D57 D(24,15,16,23) -0.1461 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.0875 -DE/DX = 0.0 ! ! D59 D(15,16,17,22) -179.9427 -DE/DX = 0.0 ! ! D60 D(23,16,17,18) 179.9001 -DE/DX = 0.0 ! ! D61 D(23,16,17,22) -0.1302 -DE/DX = 0.0 ! ! D62 D(16,17,18,19) 0.1177 -DE/DX = 0.0 ! ! D63 D(16,17,18,21) 179.8207 -DE/DX = 0.0 ! ! D64 D(22,17,18,19) -179.852 -DE/DX = 0.0 ! ! D65 D(22,17,18,21) -0.1491 -DE/DX = 0.0 ! ! D66 D(17,18,19,14) -0.2815 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) 179.6781 -DE/DX = 0.0 ! ! D68 D(21,18,19,14) -179.9855 -DE/DX = 0.0 ! ! D69 D(21,18,19,20) -0.026 -DE/DX = 0.0 ! ! D70 D(1,25,26,27) 179.0167 -DE/DX = 0.0 ! ! D71 D(1,25,26,35) -1.1238 -DE/DX = 0.0 ! ! D72 D(30,25,26,27) -0.2113 -DE/DX = 0.0 ! ! D73 D(30,25,26,35) 179.6482 -DE/DX = 0.0 ! ! D74 D(1,25,30,29) -178.8903 -DE/DX = 0.0 ! ! D75 D(1,25,30,31) 2.0693 -DE/DX = 0.0 ! ! D76 D(26,25,30,29) 0.3535 -DE/DX = 0.0 ! ! D77 D(26,25,30,31) -178.687 -DE/DX = 0.0 ! ! D78 D(25,26,27,28) -0.0693 -DE/DX = 0.0 ! ! D79 D(25,26,27,34) 179.8858 -DE/DX = 0.0 ! ! D80 D(35,26,27,28) -179.9278 -DE/DX = 0.0 ! ! D81 D(35,26,27,34) 0.0273 -DE/DX = 0.0 ! ! D82 D(26,27,28,29) 0.2118 -DE/DX = 0.0 ! ! D83 D(26,27,28,33) 179.9319 -DE/DX = 0.0 ! ! D84 D(34,27,28,29) -179.743 -DE/DX = 0.0 ! ! D85 D(34,27,28,33) -0.0229 -DE/DX = 0.0 ! ! D86 D(27,28,29,30) -0.0708 -DE/DX = 0.0 ! ! D87 D(27,28,29,32) 179.4982 -DE/DX = 0.0 ! ! D88 D(33,28,29,30) -179.7912 -DE/DX = 0.0 ! ! D89 D(33,28,29,32) -0.2223 -DE/DX = 0.0 ! ! D90 D(28,29,30,25) -0.215 -DE/DX = 0.0 ! ! D91 D(28,29,30,31) 178.8319 -DE/DX = 0.0 ! ! D92 D(32,29,30,25) -179.7859 -DE/DX = 0.0 ! ! D93 D(32,29,30,31) -0.739 -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 0.616084D+00 0.156593D+01 0.522338D+01 x 0.351687D+00 0.893898D+00 0.298172D+01 y -0.111247D+00 -0.282762D+00 -0.943192D+00 z -0.493457D+00 -0.125424D+01 -0.418370D+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 0.202788D+03 0.300501D+02 0.334352D+02 aniso 0.595159D+02 0.881934D+01 0.981284D+01 xx 0.231413D+03 0.342919D+02 0.381549D+02 yx -0.193265D+02 -0.286389D+01 -0.318650D+01 yy 0.177124D+03 0.262471D+02 0.292038D+02 zx 0.296464D+01 0.439315D+00 0.488804D+00 zy 0.741684D+01 0.109906D+01 0.122287D+01 zz 0.199827D+03 0.296112D+02 0.329469D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02804365 -0.04031902 0.00643686 6 1.68012579 0.43419497 -2.35362957 6 4.50304138 0.50109991 -1.78701502 6 6.14000726 0.73322211 -4.13091858 6 8.95495387 1.01608905 -3.68660029 1 9.96389806 0.90298946 -5.47533756 1 9.33536679 2.84690857 -2.80364425 1 9.64728930 -0.43331453 -2.38812802 8 5.26218887 0.70480990 -6.24659415 1 4.98125203 2.06022104 -0.51224511 1 5.08104459 -1.21255276 -0.77965539 1 1.30834486 -1.05305901 -3.73754643 1 1.13020298 2.20658692 -3.25360669 6 -2.79862544 -0.26431981 -0.63044994 6 -3.79531355 0.24771209 -3.01592244 6 -6.37626427 -0.00841719 -3.48116184 6 -7.99694996 -0.78474194 -1.57101576 6 -7.02242852 -1.30324276 0.81909121 6 -4.45513377 -1.03984965 1.28147068 1 -3.71072389 -1.43634172 3.14621363 1 -8.26952667 -1.90562968 2.32783088 1 -10.00197583 -0.98495684 -1.93463497 1 -7.10878427 0.39816119 -5.34983840 1 -2.57907068 0.84630545 -4.54570548 6 0.43146513 2.05893928 1.96223077 6 1.55073241 1.57793958 4.29772162 6 1.93051334 3.52764291 6.02652879 6 1.20112407 5.98140046 5.44614012 6 0.07670613 6.47616707 3.11948995 6 -0.30655391 4.53143738 1.39901062 1 -1.21723320 4.94313435 -0.38900470 1 -0.51571143 8.37896625 2.64776280 1 1.49564120 7.49529115 6.79297165 1 2.80065666 3.11678383 7.83480909 1 2.12039963 -0.32788995 4.76134254 8 0.83123625 -2.36941599 1.17445236 1 0.17606200 -3.74220090 0.17140356 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.616084D+00 0.156593D+01 0.522338D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.616084D+00 0.156593D+01 0.522338D+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 0.202788D+03 0.300501D+02 0.334352D+02 aniso 0.595159D+02 0.881934D+01 0.981284D+01 xx 0.222387D+03 0.329544D+02 0.366667D+02 yx 0.116625D+02 0.172820D+01 0.192288D+01 yy 0.173179D+03 0.256624D+02 0.285533D+02 zx 0.151467D+02 0.224451D+01 0.249736D+01 zy 0.116084D+02 0.172019D+01 0.191397D+01 zz 0.212798D+03 0.315334D+02 0.350856D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C17H18O2\ESSELMAN\31-Ma y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C17H18O2 5-hydroxy-5,5-diphenylpentan-2-one conformer 3 \\0,1\C,0.0153205217,0.0211839254,0.0018904243\C,0.0040884174,0.050179 7969,1.5465984558\C,1.3967571653,0.0467726652,2.1655696362\C,1.3911970 81,0.1997122097,3.6756992196\C,2.7369280578,0.0955365379,4.3647343351\ 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IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 10 hours 12 minutes 25.2 seconds. Elapsed time: 0 days 0 hours 38 minutes 27.0 seconds. File lengths (MBytes): RWF= 1182 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 17:35:08 2026.