Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199217/Gau-1654175.inp" -scrdir="/scratch/webmo-1704971/199217/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1654176. 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 14-Jan-2025 ****************************************** ------------------------------- #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; -------------------------------- C7H12O (S)-2-methylcyclohexanone -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 O 5 B11 6 A10 1 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 6 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.53581 B2 1.5349 B3 1.53357 B4 1.51891 B5 1.53781 B6 1.53652 B7 1.11424 B8 1.11436 B9 1.1146 B10 1.1171 B11 1.21014 B12 1.11514 B13 1.11579 B14 1.11634 B15 1.11665 B16 1.1161 B17 1.1167 B18 1.11585 B19 1.11637 A1 110.92043 A2 110.92976 A3 111.05025 A4 111.65087 A5 111.1025 A6 111.20747 A7 111.05128 A8 111.46637 A9 108.63125 A10 122.60929 A11 110.10785 A12 110.28644 A13 109.36223 A14 110.07612 A15 109.60124 A16 109.83089 A17 109.22599 A18 109.54965 D1 57.49835 D2 -53.04165 D3 -57.71194 D4 178.55469 D5 -62.48215 D6 57.43396 D7 176.90328 D8 -62.63835 D9 132.36824 D10 66.1971 D11 -175.29161 D12 -63.20776 D13 179.35631 D14 63.40229 D15 -179.25313 D16 63.29528 D17 -179.64715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 estimate D2E/DX2 ! ! R2 R(1,6) 1.5378 estimate D2E/DX2 ! ! R3 R(1,19) 1.1159 estimate D2E/DX2 ! ! R4 R(1,20) 1.1164 estimate D2E/DX2 ! ! R5 R(2,3) 1.5349 estimate D2E/DX2 ! ! R6 R(2,17) 1.1161 estimate D2E/DX2 ! ! R7 R(2,18) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5336 estimate D2E/DX2 ! ! R9 R(3,15) 1.1163 estimate D2E/DX2 ! ! R10 R(3,16) 1.1166 estimate D2E/DX2 ! ! R11 R(4,5) 1.5189 estimate D2E/DX2 ! ! R12 R(4,13) 1.1151 estimate D2E/DX2 ! ! R13 R(4,14) 1.1158 estimate D2E/DX2 ! ! R14 R(5,6) 1.5232 estimate D2E/DX2 ! ! R15 R(5,12) 1.2101 estimate D2E/DX2 ! ! R16 R(6,7) 1.5365 estimate D2E/DX2 ! ! R17 R(6,11) 1.1171 estimate D2E/DX2 ! ! R18 R(7,8) 1.1142 estimate D2E/DX2 ! ! R19 R(7,9) 1.1144 estimate D2E/DX2 ! ! R20 R(7,10) 1.1146 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.6509 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.226 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.5496 estimate D2E/DX2 ! ! A4 A(6,1,19) 109.3055 estimate D2E/DX2 ! ! A5 A(6,1,20) 109.8671 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.1314 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9204 estimate D2E/DX2 ! ! A8 A(1,2,17) 109.6012 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.8309 estimate D2E/DX2 ! ! A10 A(3,2,17) 109.5678 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.7864 estimate D2E/DX2 ! ! A12 A(17,2,18) 107.0528 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.9298 estimate D2E/DX2 ! ! A14 A(2,3,15) 109.3622 estimate D2E/DX2 ! ! A15 A(2,3,16) 110.0761 estimate D2E/DX2 ! ! A16 A(4,3,15) 109.3619 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.9019 estimate D2E/DX2 ! ! A18 A(15,3,16) 107.1262 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.0502 estimate D2E/DX2 ! ! A20 A(3,4,13) 110.1078 estimate D2E/DX2 ! ! A21 A(3,4,14) 110.2864 estimate D2E/DX2 ! ! A22 A(5,4,13) 107.7331 estimate D2E/DX2 ! ! A23 A(5,4,14) 110.034 estimate D2E/DX2 ! ! A24 A(13,4,14) 107.5319 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.9255 estimate D2E/DX2 ! ! A26 A(4,5,12) 121.408 estimate D2E/DX2 ! ! A27 A(6,5,12) 122.6093 estimate D2E/DX2 ! ! A28 A(1,6,5) 110.2182 estimate D2E/DX2 ! ! A29 A(1,6,7) 111.1025 estimate D2E/DX2 ! ! A30 A(1,6,11) 108.6312 estimate D2E/DX2 ! ! A31 A(5,6,7) 112.9173 estimate D2E/DX2 ! ! A32 A(5,6,11) 105.6018 estimate D2E/DX2 ! ! A33 A(7,6,11) 108.1173 estimate D2E/DX2 ! ! A34 A(6,7,8) 111.2075 estimate D2E/DX2 ! ! A35 A(6,7,9) 111.0513 estimate D2E/DX2 ! ! A36 A(6,7,10) 111.4664 estimate D2E/DX2 ! ! A37 A(8,7,9) 107.697 estimate D2E/DX2 ! ! A38 A(8,7,10) 108.0264 estimate D2E/DX2 ! ! A39 A(9,7,10) 107.2069 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.7119 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 63.4023 estimate D2E/DX2 ! ! D3 D(6,1,2,18) -179.2531 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 63.2953 estimate D2E/DX2 ! ! D5 D(19,1,2,17) -175.5905 estimate D2E/DX2 ! ! D6 D(19,1,2,18) -58.2459 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -179.6472 estimate D2E/DX2 ! ! D8 D(20,1,2,17) -58.5329 estimate D2E/DX2 ! ! D9 D(20,1,2,18) 58.8117 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 52.6153 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.5547 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -62.6384 estimate D2E/DX2 ! ! D13 D(19,1,6,5) -68.3456 estimate D2E/DX2 ! ! D14 D(19,1,6,7) 57.5937 estimate D2E/DX2 ! ! D15 D(19,1,6,11) 176.4007 estimate D2E/DX2 ! ! D16 D(20,1,6,5) 174.3674 estimate D2E/DX2 ! ! D17 D(20,1,6,7) -59.6932 estimate D2E/DX2 ! ! D18 D(20,1,6,11) 59.1138 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 57.4984 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -63.2078 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 179.3563 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -63.6356 estimate D2E/DX2 ! ! D23 D(17,2,3,15) 175.6583 estimate D2E/DX2 ! ! D24 D(17,2,3,16) 58.2224 estimate D2E/DX2 ! ! D25 D(18,2,3,4) 179.0656 estimate D2E/DX2 ! ! D26 D(18,2,3,15) 58.3595 estimate D2E/DX2 ! ! D27 D(18,2,3,16) -59.0764 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -53.0416 estimate D2E/DX2 ! ! D29 D(2,3,4,13) 66.1971 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -175.2916 estimate D2E/DX2 ! ! D31 D(15,3,4,5) 67.6647 estimate D2E/DX2 ! ! D32 D(15,3,4,13) -173.0966 estimate D2E/DX2 ! ! D33 D(15,3,4,14) -54.5853 estimate D2E/DX2 ! ! D34 D(16,3,4,5) -175.0014 estimate D2E/DX2 ! ! D35 D(16,3,4,13) -55.7626 estimate D2E/DX2 ! ! D36 D(16,3,4,14) 62.7487 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 50.9434 estimate D2E/DX2 ! ! D38 D(3,4,5,12) -131.7386 estimate D2E/DX2 ! ! D39 D(13,4,5,6) -69.7085 estimate D2E/DX2 ! ! D40 D(13,4,5,12) 107.6096 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 173.3398 estimate D2E/DX2 ! ! D42 D(14,4,5,12) -9.3421 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -50.3492 estimate D2E/DX2 ! ! D44 D(4,5,6,7) -175.2571 estimate D2E/DX2 ! ! D45 D(4,5,6,11) 66.8006 estimate D2E/DX2 ! ! D46 D(12,5,6,1) 132.3682 estimate D2E/DX2 ! ! D47 D(12,5,6,7) 7.4603 estimate D2E/DX2 ! ! D48 D(12,5,6,11) -110.482 estimate D2E/DX2 ! ! D49 D(1,6,7,8) -62.4821 estimate D2E/DX2 ! ! D50 D(1,6,7,9) 57.434 estimate D2E/DX2 ! ! D51 D(1,6,7,10) 176.9033 estimate D2E/DX2 ! ! D52 D(5,6,7,8) 61.9436 estimate D2E/DX2 ! ! D53 D(5,6,7,9) -178.1403 estimate D2E/DX2 ! ! D54 D(5,6,7,10) -58.6709 estimate D2E/DX2 ! ! D55 D(11,6,7,8) 178.4024 estimate D2E/DX2 ! ! D56 D(11,6,7,9) -61.6815 estimate D2E/DX2 ! ! D57 D(11,6,7,10) 57.7879 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= 120 maximum allowed number of steps= 120. 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 1.535808 3 6 0 1.433718 0.000000 2.083878 4 6 0 2.220250 1.208035 1.560576 5 6 0 2.156023 1.285928 0.045029 6 6 0 0.763506 1.208305 -0.567375 7 6 0 0.786306 1.176702 -2.103399 8 1 0 1.322758 0.275682 -2.480097 9 1 0 -0.247529 1.153705 -2.518683 10 1 0 1.290008 2.078355 -2.522499 11 1 0 0.241821 2.142664 -0.246853 12 8 0 3.153024 1.450549 -0.620796 13 1 0 1.788591 2.152167 1.967801 14 1 0 3.283044 1.152373 1.895767 15 1 0 1.948946 -0.940138 1.772591 16 1 0 1.417287 0.011783 3.200344 17 1 0 -0.543316 0.900160 1.910227 18 1 0 -0.549517 -0.895285 1.914643 19 1 0 0.473488 -0.941232 -0.367444 20 1 0 -1.051994 0.006479 -0.373564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535808 0.000000 3 C 2.529445 1.534903 0.000000 4 C 2.970565 2.527741 1.533567 0.000000 5 C 2.510791 2.919669 2.516394 1.518906 0.000000 6 C 1.537809 2.542896 2.989703 2.578813 1.523209 7 C 2.535191 3.904706 4.397392 3.934703 2.550254 8 H 2.824283 4.237120 4.573640 4.242855 2.844502 9 H 2.781379 4.222701 5.034003 4.767938 3.516698 10 H 3.513784 4.738516 5.055583 4.277184 2.823141 11 H 2.170351 2.797743 3.382888 2.838047 2.117395 12 O 3.525768 4.086147 3.517864 2.384799 1.210138 13 H 3.420982 2.831519 2.184315 1.115144 2.140661 14 H 3.962357 3.497987 2.187088 1.115787 2.171000 15 H 2.797201 2.176768 1.116342 2.175593 2.825371 16 H 3.500149 2.186212 1.116649 2.182798 3.482124 17 H 2.180469 1.116095 2.179244 2.802560 3.303666 18 H 2.183887 1.116700 2.182521 3.495844 3.946275 19 H 1.115851 2.175426 2.795879 3.374580 2.821578 20 H 1.116371 2.180008 3.495401 3.986504 3.479021 6 7 8 9 10 6 C 0.000000 7 C 1.536518 0.000000 8 H 2.200240 1.114235 0.000000 9 H 2.198358 1.114363 1.799504 0.000000 10 H 2.203792 1.114602 1.803469 1.794160 0.000000 11 H 1.117102 2.162478 3.105065 2.525612 2.506271 12 O 2.402359 2.806145 2.861326 3.905617 2.735222 13 H 2.892886 4.304738 4.849948 5.027051 4.518498 14 H 3.523956 4.714617 4.874371 5.652637 4.934643 15 H 3.390652 4.566842 4.467180 5.255827 5.290870 16 H 4.006844 5.466704 5.687354 6.064888 6.085873 17 H 2.818022 4.237164 4.811149 4.446011 4.939461 18 H 3.508494 4.714044 4.918366 4.893254 5.649302 19 H 2.178209 2.756272 2.581752 3.088115 3.798535 20 H 2.185862 2.782283 3.185813 2.562192 3.794149 11 12 13 14 15 11 H 0.000000 12 O 3.015619 0.000000 13 H 2.701348 3.009116 0.000000 14 H 3.849744 2.537500 1.799490 0.000000 15 H 4.061540 3.590751 3.102607 2.484672 0.000000 16 H 4.219662 4.436659 2.497654 2.546353 1.796466 17 H 2.610220 4.513528 2.647381 3.834691 3.101130 18 H 3.811484 5.063615 3.841423 4.345317 2.502900 19 H 3.094936 3.600655 4.092919 4.171201 2.599371 20 H 2.500660 4.452936 4.260856 5.025484 3.808899 16 17 18 19 20 16 H 0.000000 17 H 2.509498 0.000000 18 H 2.518753 1.795460 0.000000 19 H 3.811575 3.100387 2.501314 0.000000 20 H 4.343984 2.504619 2.510289 1.795909 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 0.141777 -1.476667 -0.257831 2 6 0 1.598196 -1.157729 0.110720 3 6 0 1.969334 0.271343 -0.308727 4 6 0 1.029211 1.294411 0.340370 5 6 0 -0.424700 0.947209 0.070802 6 6 0 -0.837835 -0.483783 0.389779 7 6 0 -2.287342 -0.792581 -0.015760 8 1 0 -2.429908 -0.684629 -1.115551 9 1 0 -2.567107 -1.835044 0.261379 10 1 0 -3.007436 -0.111369 0.493901 11 1 0 -0.760072 -0.578534 1.500136 12 8 0 -1.208821 1.779460 -0.325363 13 1 0 1.176934 1.303572 1.445649 14 1 0 1.253616 2.320098 -0.037240 15 1 0 1.902732 0.360125 -1.419538 16 1 0 3.026256 0.492125 -0.023988 17 1 0 1.739570 -1.272744 1.211835 18 1 0 2.282944 -1.887170 -0.385319 19 1 0 0.026575 -1.438210 -1.367053 20 1 0 -0.105384 -2.517117 0.062574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8399750 2.0011851 1.2845369 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 389.6579570184 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.49D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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) = -349.310401619 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0054 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11365 -10.25736 -10.18962 -10.18521 -10.18396 Alpha occ. eigenvalues -- -10.18267 -10.18160 -10.16654 -1.04785 -0.84266 Alpha occ. eigenvalues -- -0.77909 -0.73573 -0.67580 -0.61457 -0.59103 Alpha occ. eigenvalues -- -0.53294 -0.47799 -0.47352 -0.45274 -0.44581 Alpha occ. eigenvalues -- -0.43577 -0.41246 -0.39249 -0.38248 -0.37701 Alpha occ. eigenvalues -- -0.36250 -0.35107 -0.33824 -0.33297 -0.32414 Alpha occ. eigenvalues -- -0.24813 Alpha virt. eigenvalues -- -0.03258 0.00558 0.01078 0.01417 0.02090 Alpha virt. eigenvalues -- 0.04018 0.04465 0.04740 0.05599 0.06132 Alpha virt. eigenvalues -- 0.06995 0.07699 0.08442 0.08691 0.09283 Alpha virt. eigenvalues -- 0.09751 0.10253 0.11737 0.12827 0.13024 Alpha virt. eigenvalues -- 0.13359 0.14206 0.14892 0.15721 0.16437 Alpha virt. eigenvalues -- 0.16881 0.16982 0.17854 0.18399 0.18923 Alpha virt. eigenvalues -- 0.19156 0.19688 0.21584 0.21787 0.21982 Alpha virt. eigenvalues -- 0.22793 0.23243 0.24497 0.25644 0.26468 Alpha virt. eigenvalues -- 0.27011 0.27571 0.28363 0.29072 0.29413 Alpha virt. eigenvalues -- 0.30856 0.31928 0.32610 0.33387 0.34436 Alpha virt. eigenvalues -- 0.35294 0.37833 0.39768 0.40530 0.42092 Alpha virt. eigenvalues -- 0.43108 0.44553 0.46608 0.48120 0.49671 Alpha virt. eigenvalues -- 0.50411 0.51300 0.53570 0.53792 0.55246 Alpha virt. eigenvalues -- 0.55842 0.56127 0.57994 0.59252 0.60341 Alpha virt. eigenvalues -- 0.61370 0.61466 0.63190 0.63821 0.64310 Alpha virt. eigenvalues -- 0.65326 0.65682 0.67604 0.68638 0.70086 Alpha virt. eigenvalues -- 0.70457 0.71603 0.71848 0.72397 0.72997 Alpha virt. eigenvalues -- 0.74058 0.75840 0.80400 0.81973 0.82719 Alpha virt. eigenvalues -- 0.85172 0.87141 0.88710 0.89181 0.90781 Alpha virt. eigenvalues -- 0.93529 0.94596 0.97748 1.00119 1.04026 Alpha virt. eigenvalues -- 1.06224 1.07750 1.09202 1.13127 1.13522 Alpha virt. eigenvalues -- 1.15227 1.17784 1.18365 1.21092 1.22544 Alpha virt. eigenvalues -- 1.23850 1.24176 1.26128 1.27342 1.27970 Alpha virt. eigenvalues -- 1.29579 1.30407 1.31965 1.32273 1.34603 Alpha virt. eigenvalues -- 1.36529 1.36624 1.37339 1.37769 1.39940 Alpha virt. eigenvalues -- 1.41024 1.46637 1.47320 1.50424 1.50701 Alpha virt. eigenvalues -- 1.55766 1.60491 1.70316 1.72131 1.73205 Alpha virt. eigenvalues -- 1.75117 1.75461 1.77709 1.79386 1.84754 Alpha virt. eigenvalues -- 1.86061 1.90364 1.92504 1.95304 1.97287 Alpha virt. eigenvalues -- 1.99353 2.01942 2.05274 2.06907 2.12668 Alpha virt. eigenvalues -- 2.15818 2.16401 2.19637 2.20465 2.22388 Alpha virt. eigenvalues -- 2.25535 2.26499 2.28275 2.28870 2.30543 Alpha virt. eigenvalues -- 2.31637 2.33591 2.35728 2.37787 2.42185 Alpha virt. eigenvalues -- 2.44811 2.44998 2.46366 2.51431 2.52760 Alpha virt. eigenvalues -- 2.54806 2.58512 2.62955 2.67153 2.70384 Alpha virt. eigenvalues -- 2.72775 2.73569 2.75871 2.81092 2.81579 Alpha virt. eigenvalues -- 2.82553 2.84727 2.85582 2.88400 2.90868 Alpha virt. eigenvalues -- 2.93149 2.95444 2.98951 3.04147 3.13600 Alpha virt. eigenvalues -- 3.20594 3.26884 3.27459 3.28716 3.30328 Alpha virt. eigenvalues -- 3.33391 3.34527 3.35029 3.39358 3.42786 Alpha virt. eigenvalues -- 3.43129 3.44189 3.47999 3.49569 3.50711 Alpha virt. eigenvalues -- 3.50940 3.54414 3.55578 3.57973 3.58397 Alpha virt. eigenvalues -- 3.59632 3.61255 3.63699 3.64663 3.66356 Alpha virt. eigenvalues -- 3.68820 3.70256 3.71996 3.72507 3.75377 Alpha virt. eigenvalues -- 3.75961 3.79326 3.84813 3.89193 3.92313 Alpha virt. eigenvalues -- 3.97735 4.05956 4.08866 4.17063 4.17719 Alpha virt. eigenvalues -- 4.20195 4.21104 4.22532 4.23899 4.25981 Alpha virt. eigenvalues -- 4.33001 4.40063 4.44302 4.49563 4.53955 Alpha virt. eigenvalues -- 4.57342 5.11564 5.37511 6.01927 6.84116 Alpha virt. eigenvalues -- 6.87002 7.08033 7.24317 7.26146 23.80519 Alpha virt. eigenvalues -- 23.90253 23.93900 23.96682 24.00165 24.04599 Alpha virt. eigenvalues -- 24.09455 50.04656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.456725 -0.040565 0.031971 0.024844 0.000180 0.090196 2 C -0.040565 5.638238 -0.005701 -0.021036 0.114032 0.023044 3 C 0.031971 -0.005701 5.319892 0.109122 -0.037755 0.003569 4 C 0.024844 -0.021036 0.109122 5.556170 0.056853 0.029040 5 C 0.000180 0.114032 -0.037755 0.056853 5.168921 0.164478 6 C 0.090196 0.023044 0.003569 0.029040 0.164478 5.061274 7 C 0.004471 -0.103736 0.040852 -0.122236 -0.079638 0.146677 8 H -0.007216 -0.009490 0.001054 0.000167 -0.021360 -0.041726 9 H -0.033120 0.006527 0.000544 -0.000165 0.030139 -0.037314 10 H 0.026012 -0.002414 0.000142 0.002260 -0.019901 -0.034355 11 H -0.049427 -0.023157 0.020079 -0.007618 -0.064722 0.426813 12 O -0.047252 0.004451 -0.018168 -0.067487 0.403154 0.040921 13 H 0.006129 -0.007591 -0.049608 0.428791 -0.068550 0.016842 14 H -0.003532 0.015258 -0.040197 0.462048 -0.049507 -0.020133 15 H -0.005754 -0.067157 0.475217 -0.088694 0.005120 0.011905 16 H 0.017421 -0.032902 0.390410 -0.018323 0.004217 -0.008100 17 H -0.080806 0.461279 -0.052414 -0.015988 0.012103 0.006413 18 H -0.024897 0.403799 -0.033497 0.015663 -0.006627 0.000392 19 H 0.444258 -0.053877 -0.000246 0.008349 -0.006807 -0.058493 20 H 0.404376 -0.013726 0.015725 -0.008340 0.011054 -0.049956 7 8 9 10 11 12 1 C 0.004471 -0.007216 -0.033120 0.026012 -0.049427 -0.047252 2 C -0.103736 -0.009490 0.006527 -0.002414 -0.023157 0.004451 3 C 0.040852 0.001054 0.000544 0.000142 0.020079 -0.018168 4 C -0.122236 0.000167 -0.000165 0.002260 -0.007618 -0.067487 5 C -0.079638 -0.021360 0.030139 -0.019901 -0.064722 0.403154 6 C 0.146677 -0.041726 -0.037314 -0.034355 0.426813 0.040921 7 C 5.459600 0.451011 0.396121 0.407870 0.001515 -0.039914 8 H 0.451011 0.542790 -0.033238 -0.025552 0.006982 -0.003609 9 H 0.396121 -0.033238 0.583353 -0.029065 -0.006527 0.000552 10 H 0.407870 -0.025552 -0.029065 0.542700 -0.006033 -0.002981 11 H 0.001515 0.006982 -0.006527 -0.006033 0.614388 -0.002475 12 O -0.039914 -0.003609 0.000552 -0.002981 -0.002475 8.179726 13 H 0.005259 -0.000034 0.000000 0.000018 -0.002497 0.001814 14 H -0.003662 0.000021 0.000016 -0.000004 0.000067 -0.001116 15 H 0.006292 -0.000082 0.000006 0.000005 -0.000468 0.001225 16 H -0.001050 -0.000003 -0.000001 -0.000003 -0.000041 -0.000806 17 H 0.005116 -0.000005 0.000037 -0.000004 0.000467 -0.000486 18 H -0.001639 0.000034 -0.000042 0.000016 0.000085 0.000147 19 H 0.003560 0.003177 0.000247 -0.000302 0.007183 -0.000084 20 H -0.012287 -0.000198 0.004332 -0.000114 -0.008510 -0.000733 13 14 15 16 17 18 1 C 0.006129 -0.003532 -0.005754 0.017421 -0.080806 -0.024897 2 C -0.007591 0.015258 -0.067157 -0.032902 0.461279 0.403799 3 C -0.049608 -0.040197 0.475217 0.390410 -0.052414 -0.033497 4 C 0.428791 0.462048 -0.088694 -0.018323 -0.015988 0.015663 5 C -0.068550 -0.049507 0.005120 0.004217 0.012103 -0.006627 6 C 0.016842 -0.020133 0.011905 -0.008100 0.006413 0.000392 7 C 0.005259 -0.003662 0.006292 -0.001050 0.005116 -0.001639 8 H -0.000034 0.000021 -0.000082 -0.000003 -0.000005 0.000034 9 H 0.000000 0.000016 0.000006 -0.000001 0.000037 -0.000042 10 H 0.000018 -0.000004 0.000005 -0.000003 -0.000004 0.000016 11 H -0.002497 0.000067 -0.000468 -0.000041 0.000467 0.000085 12 O 0.001814 -0.001116 0.001225 -0.000806 -0.000486 0.000147 13 H 0.576406 -0.033199 0.007333 -0.008702 0.000683 -0.000080 14 H -0.033199 0.549951 -0.005483 -0.004587 0.000028 -0.000316 15 H 0.007333 -0.005483 0.582552 -0.036715 0.007133 -0.006410 16 H -0.008702 -0.004587 -0.036715 0.601840 -0.005931 -0.004984 17 H 0.000683 0.000028 0.007133 -0.005931 0.592711 -0.037698 18 H -0.000080 -0.000316 -0.006410 -0.004984 -0.037698 0.596879 19 H -0.000350 -0.000022 0.000507 -0.000039 0.007032 -0.006439 20 H 0.000041 0.000107 0.000078 -0.000489 -0.005955 -0.005211 19 20 1 C 0.444258 0.404376 2 C -0.053877 -0.013726 3 C -0.000246 0.015725 4 C 0.008349 -0.008340 5 C -0.006807 0.011054 6 C -0.058493 -0.049956 7 C 0.003560 -0.012287 8 H 0.003177 -0.000198 9 H 0.000247 0.004332 10 H -0.000302 -0.000114 11 H 0.007183 -0.008510 12 O -0.000084 -0.000733 13 H -0.000350 0.000041 14 H -0.000022 0.000107 15 H 0.000507 0.000078 16 H -0.000039 -0.000489 17 H 0.007032 -0.005955 18 H -0.006439 -0.005211 19 H 0.576587 -0.036805 20 H -0.036805 0.598862 Mulliken charges: 1 1 C -0.214015 2 C -0.285276 3 C -0.170990 4 C -0.343421 5 C 0.384617 6 C 0.228514 7 C -0.564180 8 H 0.137277 9 H 0.117597 10 H 0.141704 11 H 0.093895 12 O -0.446881 13 H 0.127295 14 H 0.134263 15 H 0.113391 16 H 0.108788 17 H 0.106287 18 H 0.110823 19 H 0.112565 20 H 0.107749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006299 2 C -0.068167 3 C 0.051188 4 C -0.081863 5 C 0.384617 6 C 0.322408 7 C -0.167602 12 O -0.446881 Electronic spatial extent (au): = 999.7635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0671 Y= -2.2187 Z= 0.9574 Tot= 3.1800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4216 YY= -55.4171 ZZ= -49.4606 XY= 4.5496 XZ= -1.2170 YZ= 1.5249 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0115 YY= -2.9840 ZZ= 2.9725 XY= 4.5496 XZ= -1.2170 YZ= 1.5249 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6944 YYY= -5.1647 ZZZ= -0.2874 XYY= 8.0021 XXY= -1.8925 XXZ= 1.7948 XZZ= -0.8969 YZZ= 2.0136 YYZ= 2.9653 XYZ= -1.2508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.8637 YYYY= -517.6807 ZZZZ= -120.0770 XXXY= -1.9244 XXXZ= -2.1897 YYYX= 12.8133 YYYZ= 0.4651 ZZZX= 2.3787 ZZZY= -0.5621 XXYY= -216.9047 XXZZ= -144.9664 YYZZ= -105.7736 XXYZ= 3.6149 YYXZ= -5.9357 ZZXY= -2.0315 N-N= 3.896579570184D+02 E-N=-1.591482019512D+03 KE= 3.474360564256D+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 -0.010353758 -0.006521297 0.002645756 2 6 -0.008483711 -0.006241923 0.006308412 3 6 -0.002510643 -0.006965155 0.011476836 4 6 0.010238602 0.002676524 0.009559747 5 6 0.004177338 0.008387761 0.002278079 6 6 -0.006851622 0.003367625 -0.010695302 7 6 0.001987593 0.004164904 -0.011671540 8 1 -0.005613421 0.011681278 0.004763878 9 1 0.011305911 -0.000297768 0.006801727 10 1 -0.004880959 -0.012881730 0.005440421 11 1 0.004121415 -0.009521786 -0.000753761 12 8 0.001679946 -0.002174995 -0.002838881 13 1 0.003324362 -0.009507226 -0.003653562 14 1 -0.013280779 0.003232533 -0.007702911 15 1 -0.005444929 0.010428037 0.004230248 16 1 0.001452044 -0.001175153 -0.013755823 17 1 0.005257270 -0.009936448 -0.003630858 18 1 0.005786051 0.011583209 -0.004161926 19 1 -0.005437324 0.010142019 0.002836452 20 1 0.013526614 -0.000440409 0.002523008 ------------------------------------------------------------------- Cartesian Forces: Max 0.013755823 RMS 0.007295049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015125887 RMS 0.004392815 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00487 0.00504 0.00551 0.00864 Eigenvalues --- 0.02187 0.02562 0.03693 0.04003 0.04281 Eigenvalues --- 0.04597 0.04824 0.05014 0.05391 0.05454 Eigenvalues --- 0.05555 0.05948 0.06378 0.07046 0.08007 Eigenvalues --- 0.08014 0.08111 0.08618 0.09154 0.10452 Eigenvalues --- 0.12055 0.13967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16439 0.18185 0.21367 0.24958 0.27454 Eigenvalues --- 0.27790 0.28185 0.28830 0.28926 0.29701 Eigenvalues --- 0.30050 0.31860 0.31901 0.31906 0.31935 Eigenvalues --- 0.31938 0.31963 0.31988 0.31995 0.32061 Eigenvalues --- 0.32118 0.32142 0.32156 0.99890 RFO step: Lambda=-8.06484167D-03 EMin= 2.82881485D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01965526 RMS(Int)= 0.00036618 Iteration 2 RMS(Cart)= 0.00033556 RMS(Int)= 0.00022475 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90226 -0.00193 0.00000 -0.00717 -0.00727 2.89498 R2 2.90604 0.00308 0.00000 0.00984 0.00984 2.91588 R3 2.10865 -0.01180 0.00000 -0.03597 -0.03597 2.07268 R4 2.10963 -0.01359 0.00000 -0.04152 -0.04152 2.06812 R5 2.90055 -0.00262 0.00000 -0.00937 -0.00949 2.89106 R6 2.10911 -0.01179 0.00000 -0.03598 -0.03598 2.07313 R7 2.11026 -0.01355 0.00000 -0.04141 -0.04141 2.06884 R8 2.89802 0.00245 0.00000 0.00873 0.00873 2.90675 R9 2.10958 -0.01247 0.00000 -0.03810 -0.03810 2.07148 R10 2.11016 -0.01379 0.00000 -0.04215 -0.04215 2.06801 R11 2.87032 0.00061 0.00000 0.00263 0.00274 2.87305 R12 2.10732 -0.01067 0.00000 -0.03246 -0.03246 2.07485 R13 2.10853 -0.01513 0.00000 -0.04611 -0.04611 2.06242 R14 2.87845 0.00224 0.00000 0.00780 0.00793 2.88638 R15 2.28683 0.00265 0.00000 0.00263 0.00263 2.28946 R16 2.90360 -0.00535 0.00000 -0.01804 -0.01804 2.88556 R17 2.11102 -0.01011 0.00000 -0.03093 -0.03093 2.08008 R18 2.10560 -0.01376 0.00000 -0.04174 -0.04174 2.06386 R19 2.10584 -0.01302 0.00000 -0.03952 -0.03952 2.06632 R20 2.10629 -0.01467 0.00000 -0.04456 -0.04456 2.06174 A1 1.94868 0.00242 0.00000 0.02133 0.02118 1.96985 A2 1.90635 -0.00029 0.00000 -0.00141 -0.00124 1.90512 A3 1.91200 0.00065 0.00000 0.01349 0.01350 1.92550 A4 1.90774 -0.00112 0.00000 -0.01291 -0.01297 1.89477 A5 1.91754 -0.00156 0.00000 -0.00937 -0.00965 1.90789 A6 1.86980 -0.00021 0.00000 -0.01260 -0.01275 1.85705 A7 1.93593 -0.00064 0.00000 -0.00048 -0.00070 1.93523 A8 1.91290 -0.00034 0.00000 -0.00353 -0.00349 1.90942 A9 1.91691 0.00088 0.00000 0.00687 0.00690 1.92381 A10 1.91232 0.00014 0.00000 -0.00312 -0.00308 1.90924 A11 1.91613 0.00059 0.00000 0.00854 0.00858 1.92472 A12 1.86842 -0.00063 0.00000 -0.00858 -0.00859 1.85984 A13 1.93609 0.00058 0.00000 0.00978 0.00961 1.94570 A14 1.90873 -0.00007 0.00000 -0.00524 -0.00516 1.90357 A15 1.92119 0.00052 0.00000 0.01131 0.01124 1.93243 A16 1.90873 -0.00083 0.00000 -0.00842 -0.00838 1.90034 A17 1.91815 0.00028 0.00000 0.00323 0.00309 1.92124 A18 1.86970 -0.00054 0.00000 -0.01159 -0.01158 1.85812 A19 1.93819 0.00243 0.00000 0.02211 0.02223 1.96042 A20 1.92174 -0.00204 0.00000 -0.01446 -0.01433 1.90741 A21 1.92486 0.00303 0.00000 0.02716 0.02725 1.95211 A22 1.88030 0.00006 0.00000 -0.00695 -0.00699 1.87330 A23 1.92046 -0.00382 0.00000 -0.02726 -0.02771 1.89274 A24 1.87679 0.00017 0.00000 -0.00243 -0.00253 1.87426 A25 2.02328 -0.00227 0.00000 -0.00370 -0.00457 2.01871 A26 2.11897 0.00280 0.00000 0.01000 0.00869 2.12766 A27 2.13994 -0.00046 0.00000 -0.00258 -0.00386 2.13607 A28 1.92367 -0.00001 0.00000 0.00909 0.00912 1.93279 A29 1.93910 0.00420 0.00000 0.02588 0.02582 1.96492 A30 1.89597 -0.00266 0.00000 -0.02345 -0.02348 1.87249 A31 1.97078 -0.00276 0.00000 -0.00887 -0.00923 1.96155 A32 1.84310 0.00054 0.00000 -0.01120 -0.01122 1.83188 A33 1.88700 0.00043 0.00000 0.00547 0.00560 1.89260 A34 1.94094 -0.00004 0.00000 -0.00314 -0.00316 1.93777 A35 1.93821 -0.00273 0.00000 -0.01374 -0.01374 1.92447 A36 1.94546 0.00070 0.00000 0.00457 0.00458 1.95004 A37 1.87967 0.00136 0.00000 0.00733 0.00729 1.88696 A38 1.88542 -0.00095 0.00000 -0.01030 -0.01030 1.87512 A39 1.87111 0.00178 0.00000 0.01610 0.01612 1.88724 D1 -1.00726 0.00055 0.00000 0.02048 0.02059 -0.98668 D2 1.10658 0.00009 0.00000 0.01393 0.01400 1.12058 D3 -3.12856 -0.00036 0.00000 0.00546 0.00555 -3.12301 D4 1.10471 0.00051 0.00000 0.01710 0.01716 1.12187 D5 -3.06463 0.00005 0.00000 0.01056 0.01057 -3.05406 D6 -1.01658 -0.00040 0.00000 0.00209 0.00212 -1.01447 D7 -3.13543 0.00046 0.00000 0.00883 0.00877 -3.12667 D8 -1.02159 0.00001 0.00000 0.00229 0.00218 -1.01941 D9 1.02646 -0.00044 0.00000 -0.00619 -0.00627 1.02019 D10 0.91831 -0.00039 0.00000 -0.02268 -0.02271 0.89560 D11 3.11637 -0.00090 0.00000 -0.00843 -0.00824 3.10813 D12 -1.09325 0.00047 0.00000 -0.00095 -0.00103 -1.09427 D13 -1.19286 -0.00084 0.00000 -0.02602 -0.02598 -1.21883 D14 1.00520 -0.00135 0.00000 -0.01177 -0.01150 0.99370 D15 3.07877 0.00003 0.00000 -0.00429 -0.00429 3.07448 D16 3.04329 0.00098 0.00000 0.00227 0.00211 3.04540 D17 -1.04184 0.00047 0.00000 0.01651 0.01659 -1.02526 D18 1.03173 0.00184 0.00000 0.02399 0.02380 1.05553 D19 1.00354 -0.00165 0.00000 -0.02673 -0.02680 0.97673 D20 -1.10318 -0.00094 0.00000 -0.01904 -0.01906 -1.12225 D21 3.13036 -0.00055 0.00000 -0.00847 -0.00845 3.12191 D22 -1.11065 -0.00091 0.00000 -0.01994 -0.01998 -1.13063 D23 3.06582 -0.00020 0.00000 -0.01225 -0.01224 3.05358 D24 1.01617 0.00019 0.00000 -0.00168 -0.00163 1.01455 D25 3.12528 -0.00057 0.00000 -0.01270 -0.01275 3.11254 D26 1.01857 0.00014 0.00000 -0.00501 -0.00501 1.01356 D27 -1.03108 0.00053 0.00000 0.00557 0.00561 -1.02547 D28 -0.92575 0.00001 0.00000 0.02103 0.02120 -0.90455 D29 1.15536 0.00031 0.00000 0.01708 0.01712 1.17248 D30 -3.05942 0.00113 0.00000 0.02190 0.02175 -3.03767 D31 1.18097 -0.00024 0.00000 0.01523 0.01535 1.19632 D32 -3.02111 0.00005 0.00000 0.01127 0.01127 -3.00983 D33 -0.95269 0.00087 0.00000 0.01609 0.01590 -0.93679 D34 -3.05435 -0.00122 0.00000 -0.00191 -0.00176 -3.05611 D35 -0.97324 -0.00092 0.00000 -0.00587 -0.00584 -0.97908 D36 1.09517 -0.00010 0.00000 -0.00104 -0.00121 1.09396 D37 0.88913 -0.00189 0.00000 -0.03828 -0.03825 0.85088 D38 -2.29927 -0.00036 0.00000 0.04873 0.04907 -2.25020 D39 -1.21664 -0.00088 0.00000 -0.02936 -0.02940 -1.24604 D40 1.87814 0.00065 0.00000 0.05766 0.05792 1.93607 D41 3.02535 0.00096 0.00000 -0.00765 -0.00803 3.01732 D42 -0.16305 0.00249 0.00000 0.07936 0.07929 -0.08376 D43 -0.87876 0.00304 0.00000 0.04467 0.04443 -0.83433 D44 -3.05881 -0.00043 0.00000 0.01018 0.01009 -3.04872 D45 1.16589 0.00020 0.00000 0.01536 0.01513 1.18102 D46 2.31026 0.00139 0.00000 -0.04387 -0.04372 2.26654 D47 0.13021 -0.00208 0.00000 -0.07835 -0.07806 0.05214 D48 -1.92827 -0.00145 0.00000 -0.07317 -0.07303 -2.00130 D49 -1.09052 -0.00070 0.00000 -0.00983 -0.00981 -1.10033 D50 1.00241 -0.00083 0.00000 -0.01186 -0.01181 0.99060 D51 3.08754 0.00005 0.00000 0.00232 0.00234 3.08989 D52 1.08112 0.00045 0.00000 0.01559 0.01562 1.09674 D53 -3.10913 0.00032 0.00000 0.01357 0.01362 -3.09552 D54 -1.02400 0.00121 0.00000 0.02774 0.02777 -0.99623 D55 3.11371 -0.00020 0.00000 0.00019 0.00011 3.11382 D56 -1.07654 -0.00033 0.00000 -0.00184 -0.00189 -1.07843 D57 1.00859 0.00056 0.00000 0.01234 0.01226 1.02085 Item Value Threshold Converged? Maximum Force 0.015126 0.000450 NO RMS Force 0.004393 0.000300 NO Maximum Displacement 0.080278 0.001800 NO RMS Displacement 0.019650 0.001200 NO Predicted change in Energy=-4.289889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006424 0.001842 0.012933 2 6 0 -0.006205 -0.011592 1.544833 3 6 0 1.423142 0.003780 2.090060 4 6 0 2.218082 1.205985 1.552667 5 6 0 2.155723 1.308617 0.037063 6 6 0 0.760752 1.204035 -0.576193 7 6 0 0.796354 1.185885 -2.102642 8 1 0 1.332089 0.308638 -2.471710 9 1 0 -0.220044 1.157652 -2.504854 10 1 0 1.296533 2.067842 -2.505516 11 1 0 0.238253 2.116633 -0.250970 12 8 0 3.154875 1.421926 -0.638705 13 1 0 1.794138 2.132841 1.960998 14 1 0 3.266515 1.166758 1.853286 15 1 0 1.930914 -0.920111 1.789717 16 1 0 1.420025 0.014288 3.184351 17 1 0 -0.547502 0.867031 1.917055 18 1 0 -0.544354 -0.889882 1.915720 19 1 0 0.456303 -0.921961 -0.355143 20 1 0 -1.032752 0.006023 -0.366996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531960 0.000000 3 C 2.521531 1.529882 0.000000 4 C 2.961278 2.535746 1.538187 0.000000 5 C 2.526484 2.947924 2.540487 1.520354 0.000000 6 C 1.543015 2.562172 2.998046 2.579895 1.527405 7 C 2.553834 3.922006 4.401021 3.922117 2.537969 8 H 2.838871 4.245727 4.572851 4.217324 2.823521 9 H 2.778629 4.220524 5.014450 4.733948 3.482586 10 H 3.508367 4.735663 5.039415 4.249811 2.789146 11 H 2.145192 2.795355 3.368758 2.828800 2.100606 12 O 3.526341 4.100639 3.529334 2.392974 1.211530 13 H 3.402666 2.830728 2.164994 1.097965 2.124057 14 H 3.931419 3.492040 2.192397 1.091385 2.133693 15 H 2.785720 2.153557 1.096181 2.158458 2.844216 16 H 3.477471 2.173205 1.094346 2.172425 3.481661 17 H 2.160324 1.097054 2.158372 2.810004 3.322167 18 H 2.169134 1.094785 2.167963 3.486476 3.956408 19 H 1.096817 2.156988 2.787614 3.357343 2.831489 20 H 1.094401 2.170070 3.473981 3.961431 3.467909 6 7 8 9 10 6 C 0.000000 7 C 1.526972 0.000000 8 H 2.172819 1.092147 0.000000 9 H 2.164219 1.093451 1.769474 0.000000 10 H 2.180713 1.091024 1.759888 1.768743 0.000000 11 H 1.100732 2.146266 3.065454 2.491921 2.491047 12 O 2.404830 2.785937 2.814580 3.865544 2.712125 13 H 2.892734 4.290160 4.815611 4.995173 4.494617 14 H 3.490358 4.663842 4.814972 5.581179 4.867435 15 H 3.388039 4.568688 4.475284 5.233265 5.270610 16 H 3.998979 5.451046 5.664397 6.030271 6.050365 17 H 2.835734 4.250363 4.806861 4.443531 4.939792 18 H 3.506768 4.717366 4.920064 4.882525 5.628883 19 H 2.159030 2.759058 2.600236 3.066511 3.777434 20 H 2.166946 2.783913 3.180231 2.560699 3.774908 11 12 13 14 15 11 H 0.000000 12 O 3.023184 0.000000 13 H 2.704412 3.019183 0.000000 14 H 3.807955 2.507507 1.764317 0.000000 15 H 4.031292 3.588934 3.060811 2.478486 0.000000 16 H 4.197365 4.427969 2.474838 2.551362 1.754741 17 H 2.622832 4.532925 2.662233 3.826307 3.058208 18 H 3.787631 5.055080 3.821969 4.330864 2.478658 19 H 3.048187 3.585596 4.060311 4.139709 2.602865 20 H 2.466493 4.428863 4.234882 4.976008 3.780536 16 17 18 19 20 16 H 0.000000 17 H 2.490857 0.000000 18 H 2.507136 1.756916 0.000000 19 H 3.785940 3.061209 2.481766 0.000000 20 H 4.316046 2.488713 2.500395 1.754588 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 0.185241 -1.472448 -0.256500 2 6 0 1.635764 -1.130261 0.098169 3 6 0 1.969673 0.308561 -0.300370 4 6 0 0.997132 1.311469 0.343336 5 6 0 -0.457582 0.945348 0.095872 6 6 0 -0.832721 -0.506698 0.385354 7 6 0 -2.272868 -0.825204 -0.009835 8 1 0 -2.419503 -0.706149 -1.085525 9 1 0 -2.518720 -1.857313 0.254630 10 1 0 -2.984259 -0.167505 0.491852 11 1 0 -0.739911 -0.611900 1.477109 12 8 0 -1.253432 1.745878 -0.344105 13 1 0 1.151910 1.320111 1.430302 14 1 0 1.163710 2.327778 -0.017897 15 1 0 1.905620 0.402171 -1.390668 16 1 0 3.000098 0.556613 -0.027810 17 1 0 1.785643 -1.253249 1.177956 18 1 0 2.320514 -1.828798 -0.393480 19 1 0 0.062759 -1.435425 -1.345827 20 1 0 -0.048246 -2.497958 0.046036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8627806 1.9915334 1.2833913 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.5420657690 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.59D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199217/Gau-1654176.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999943 -0.000773 -0.000025 -0.010694 Ang= -1.23 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) = -349.314407887 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0045 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 -0.000162059 -0.001716742 0.001767912 2 6 0.000021348 0.000982737 -0.000490204 3 6 -0.000424422 -0.001442872 -0.000015134 4 6 0.000987372 0.002857851 0.001172794 5 6 0.000280001 -0.007026410 0.000341844 6 6 -0.000534335 0.004094307 -0.002532424 7 6 -0.001017721 0.000106369 -0.000903899 8 1 0.000185826 0.000226537 0.000173053 9 1 0.000212935 -0.000140465 0.000365879 10 1 0.000329890 -0.000582123 0.000827243 11 1 -0.000607339 -0.000490275 0.000698785 12 8 0.000076392 0.001760976 0.000439799 13 1 -0.000382708 -0.000329075 0.000367401 14 1 -0.000350047 0.000110052 -0.000634929 15 1 0.000083174 0.000167561 0.000371283 16 1 0.000489606 0.000711180 -0.000793661 17 1 -0.000186496 -0.000331616 0.000079212 18 1 0.000519991 0.000486508 -0.000596255 19 1 -0.000231593 0.000005652 -0.000223434 20 1 0.000710185 0.000549848 -0.000415266 ------------------------------------------------------------------- Cartesian Forces: Max 0.007026410 RMS 0.001325355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001335699 RMS 0.000433940 Search for a local minimum. Step number 2 out of a maximum of 120 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= -4.01D-03 DEPred=-4.29D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6253D-01 Trust test= 9.34D-01 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00488 0.00534 0.00540 0.00886 Eigenvalues --- 0.02131 0.02578 0.03565 0.03864 0.04246 Eigenvalues --- 0.04584 0.04809 0.04987 0.05391 0.05517 Eigenvalues --- 0.05526 0.05895 0.06420 0.07124 0.08021 Eigenvalues --- 0.08106 0.08291 0.08782 0.09419 0.10594 Eigenvalues --- 0.12116 0.14084 0.15937 0.16000 0.16034 Eigenvalues --- 0.16662 0.18521 0.21438 0.24992 0.27423 Eigenvalues --- 0.27848 0.28099 0.28658 0.28933 0.29497 Eigenvalues --- 0.30001 0.30391 0.31876 0.31904 0.31931 Eigenvalues --- 0.31944 0.31970 0.31982 0.32015 0.32076 Eigenvalues --- 0.32095 0.32141 0.32185 0.99885 RFO step: Lambda=-8.58060410D-04 EMin= 2.82895961D-03 Quartic linear search produced a step of -0.02076. Iteration 1 RMS(Cart)= 0.02290259 RMS(Int)= 0.00080668 Iteration 2 RMS(Cart)= 0.00081534 RMS(Int)= 0.00057195 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00057195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89498 -0.00054 0.00015 -0.00004 -0.00020 2.89478 R2 2.91588 0.00024 -0.00020 0.00240 0.00218 2.91806 R3 2.07268 -0.00003 0.00075 -0.00622 -0.00547 2.06721 R4 2.06812 -0.00052 0.00086 -0.00868 -0.00782 2.06030 R5 2.89106 0.00021 0.00020 0.00262 0.00248 2.89353 R6 2.07313 -0.00015 0.00075 -0.00659 -0.00584 2.06729 R7 2.06884 -0.00085 0.00086 -0.00967 -0.00881 2.06003 R8 2.90675 -0.00028 -0.00018 0.00078 0.00061 2.90736 R9 2.07148 -0.00020 0.00079 -0.00713 -0.00633 2.06515 R10 2.06801 -0.00079 0.00087 -0.00961 -0.00874 2.05928 R11 2.87305 -0.00016 -0.00006 -0.00303 -0.00276 2.87029 R12 2.07485 0.00001 0.00067 -0.00552 -0.00485 2.07001 R13 2.06242 -0.00051 0.00096 -0.00944 -0.00849 2.05393 R14 2.88638 0.00077 -0.00016 0.00041 0.00059 2.88696 R15 2.28946 -0.00002 -0.00005 0.00043 0.00038 2.28984 R16 2.88556 -0.00046 0.00037 -0.00466 -0.00428 2.88128 R17 2.08008 0.00009 0.00064 -0.00501 -0.00436 2.07572 R18 2.06386 -0.00015 0.00087 -0.00758 -0.00671 2.05715 R19 2.06632 -0.00033 0.00082 -0.00774 -0.00692 2.05940 R20 2.06174 -0.00063 0.00092 -0.00951 -0.00858 2.05315 A1 1.96985 -0.00019 -0.00044 0.00027 -0.00056 1.96929 A2 1.90512 0.00016 0.00003 0.00520 0.00546 1.91057 A3 1.92550 0.00054 -0.00028 0.00523 0.00492 1.93042 A4 1.89477 0.00016 0.00027 0.00009 0.00040 1.89517 A5 1.90789 -0.00059 0.00020 -0.00880 -0.00839 1.89950 A6 1.85705 -0.00007 0.00026 -0.00216 -0.00198 1.85507 A7 1.93523 0.00053 0.00001 0.01000 0.00977 1.94499 A8 1.90942 -0.00002 0.00007 -0.00184 -0.00179 1.90763 A9 1.92381 -0.00043 -0.00014 -0.00356 -0.00356 1.92025 A10 1.90924 -0.00004 0.00006 -0.00091 -0.00085 1.90839 A11 1.92472 -0.00014 -0.00018 -0.00080 -0.00084 1.92388 A12 1.85984 0.00007 0.00018 -0.00346 -0.00333 1.85651 A13 1.94570 -0.00016 -0.00020 -0.00018 -0.00068 1.94503 A14 1.90357 0.00010 0.00011 0.00449 0.00479 1.90836 A15 1.93243 0.00054 -0.00023 0.00376 0.00350 1.93593 A16 1.90034 0.00019 0.00017 0.00040 0.00057 1.90091 A17 1.92124 -0.00064 -0.00006 -0.00714 -0.00702 1.91422 A18 1.85812 -0.00001 0.00024 -0.00129 -0.00111 1.85701 A19 1.96042 -0.00075 -0.00046 -0.01205 -0.01219 1.94823 A20 1.90741 -0.00020 0.00030 -0.00493 -0.00470 1.90271 A21 1.95211 0.00046 -0.00057 0.01255 0.01185 1.96396 A22 1.87330 0.00058 0.00015 0.00540 0.00551 1.87881 A23 1.89274 -0.00009 0.00058 -0.00491 -0.00450 1.88824 A24 1.87426 0.00004 0.00005 0.00442 0.00451 1.87877 A25 2.01871 0.00073 0.00009 -0.00698 -0.00915 2.00955 A26 2.12766 -0.00080 -0.00018 0.00547 0.00138 2.12904 A27 2.13607 0.00013 0.00008 0.00695 0.00309 2.13917 A28 1.93279 -0.00089 -0.00019 -0.01799 -0.01788 1.91490 A29 1.96492 0.00036 -0.00054 0.00929 0.00869 1.97361 A30 1.87249 -0.00025 0.00049 -0.00888 -0.00852 1.86397 A31 1.96155 0.00037 0.00019 0.00338 0.00334 1.96489 A32 1.83188 0.00029 0.00023 0.00451 0.00466 1.83654 A33 1.89260 0.00010 -0.00012 0.00946 0.00939 1.90199 A34 1.93777 -0.00006 0.00007 -0.00180 -0.00174 1.93603 A35 1.92447 -0.00007 0.00029 -0.00121 -0.00092 1.92354 A36 1.95004 -0.00086 -0.00010 -0.00515 -0.00525 1.94478 A37 1.88696 0.00022 -0.00015 0.00391 0.00376 1.89072 A38 1.87512 0.00016 0.00021 -0.00371 -0.00352 1.87160 A39 1.88724 0.00066 -0.00033 0.00846 0.00813 1.89536 D1 -0.98668 -0.00032 -0.00043 0.01618 0.01589 -0.97078 D2 1.12058 -0.00005 -0.00029 0.02021 0.01990 1.14048 D3 -3.12301 -0.00022 -0.00012 0.01285 0.01277 -3.11024 D4 1.12187 -0.00014 -0.00036 0.02010 0.01986 1.14173 D5 -3.05406 0.00014 -0.00022 0.02413 0.02386 -3.03019 D6 -1.01447 -0.00003 -0.00004 0.01678 0.01673 -0.99773 D7 -3.12667 0.00018 -0.00018 0.02354 0.02355 -3.10312 D8 -1.01941 0.00046 -0.00005 0.02757 0.02756 -0.99185 D9 1.02019 0.00029 0.00013 0.02022 0.02042 1.04061 D10 0.89560 -0.00007 0.00047 0.01958 0.02039 0.91599 D11 3.10813 -0.00000 0.00017 0.01695 0.01726 3.12538 D12 -1.09427 0.00018 0.00002 0.02831 0.02839 -1.06589 D13 -1.21883 -0.00026 0.00054 0.01277 0.01357 -1.20526 D14 0.99370 -0.00019 0.00024 0.01015 0.01044 1.00413 D15 3.07448 -0.00001 0.00009 0.02150 0.02157 3.09605 D16 3.04540 0.00005 -0.00004 0.02004 0.02020 3.06561 D17 -1.02526 0.00012 -0.00034 0.01742 0.01707 -1.00818 D18 1.05553 0.00030 -0.00049 0.02878 0.02820 1.08373 D19 0.97673 0.00042 0.00056 -0.02337 -0.02299 0.95374 D20 -1.12225 0.00022 0.00040 -0.02670 -0.02643 -1.14868 D21 3.12191 -0.00014 0.00018 -0.02999 -0.03000 3.09190 D22 -1.13063 0.00013 0.00041 -0.02685 -0.02645 -1.15708 D23 3.05358 -0.00007 0.00025 -0.03018 -0.02989 3.02369 D24 1.01455 -0.00042 0.00003 -0.03348 -0.03346 0.98108 D25 3.11254 0.00014 0.00026 -0.02164 -0.02143 3.09111 D26 1.01356 -0.00005 0.00010 -0.02497 -0.02486 0.98870 D27 -1.02547 -0.00041 -0.00012 -0.02827 -0.02844 -1.05391 D28 -0.90455 -0.00008 -0.00044 -0.00855 -0.00927 -0.91383 D29 1.17248 0.00004 -0.00036 -0.01264 -0.01304 1.15944 D30 -3.03767 0.00025 -0.00045 -0.00258 -0.00312 -3.04079 D31 1.19632 0.00007 -0.00032 -0.00282 -0.00336 1.19296 D32 -3.00983 0.00019 -0.00023 -0.00690 -0.00713 -3.01696 D33 -0.93679 0.00040 -0.00033 0.00315 0.00279 -0.93401 D34 -3.05611 -0.00020 0.00004 -0.00816 -0.00830 -3.06442 D35 -0.97908 -0.00008 0.00012 -0.01225 -0.01207 -0.99115 D36 1.09396 0.00013 0.00003 -0.00219 -0.00216 1.09180 D37 0.85088 0.00091 0.00079 0.05717 0.05791 0.90880 D38 -2.25020 -0.00067 -0.00102 -0.09088 -0.09172 -2.34192 D39 -1.24604 0.00122 0.00061 0.06695 0.06740 -1.17864 D40 1.93607 -0.00036 -0.00120 -0.08111 -0.08224 1.85383 D41 3.01732 0.00092 0.00017 0.06146 0.06155 3.07887 D42 -0.08376 -0.00067 -0.00165 -0.08660 -0.08809 -0.17185 D43 -0.83433 -0.00078 -0.00092 -0.06035 -0.06122 -0.89554 D44 -3.04872 -0.00084 -0.00021 -0.06103 -0.06114 -3.10986 D45 1.18102 -0.00134 -0.00031 -0.07685 -0.07706 1.10396 D46 2.26654 0.00079 0.00091 0.08846 0.08934 2.35588 D47 0.05214 0.00072 0.00162 0.08777 0.08941 0.14156 D48 -2.00130 0.00023 0.00152 0.07195 0.07349 -1.92781 D49 -1.10033 0.00003 0.00020 0.01102 0.01117 -1.08916 D50 0.99060 0.00021 0.00025 0.01395 0.01414 1.00474 D51 3.08989 0.00044 -0.00005 0.02041 0.02030 3.11018 D52 1.09674 -0.00058 -0.00032 -0.00303 -0.00329 1.09345 D53 -3.09552 -0.00039 -0.00028 -0.00010 -0.00032 -3.09584 D54 -0.99623 -0.00017 -0.00058 0.00636 0.00584 -0.99040 D55 3.11382 0.00005 -0.00000 0.01022 0.01023 3.12405 D56 -1.07843 0.00024 0.00004 0.01315 0.01319 -1.06524 D57 1.02085 0.00046 -0.00025 0.01961 0.01935 1.04020 Item Value Threshold Converged? Maximum Force 0.001336 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.112310 0.001800 NO RMS Displacement 0.023013 0.001200 NO Predicted change in Energy=-4.792566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005298 -0.007631 0.010741 2 6 0 -0.004089 -0.020489 1.542539 3 6 0 1.421158 0.009892 2.101376 4 6 0 2.218096 1.202524 1.545026 5 6 0 2.169598 1.249185 0.027626 6 6 0 0.768685 1.191367 -0.579013 7 6 0 0.790181 1.197380 -2.103555 8 1 0 1.300877 0.316525 -2.488681 9 1 0 -0.227091 1.202047 -2.494418 10 1 0 1.313720 2.067573 -2.489707 11 1 0 0.263428 2.100300 -0.225333 12 8 0 3.162501 1.438046 -0.640778 13 1 0 1.777287 2.132517 1.920131 14 1 0 3.260961 1.185450 1.850770 15 1 0 1.935256 -0.916150 1.832256 16 1 0 1.411357 0.051064 3.190276 17 1 0 -0.556683 0.848427 1.911835 18 1 0 -0.533947 -0.899947 1.908832 19 1 0 0.446443 -0.931581 -0.361962 20 1 0 -1.026022 0.009734 -0.372009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531852 0.000000 3 C 2.530975 1.531192 0.000000 4 C 2.960065 2.536508 1.538508 0.000000 5 C 2.511981 2.938018 2.529121 1.518892 0.000000 6 C 1.544168 2.562568 3.001015 2.571470 1.527715 7 C 2.560290 3.925311 4.414714 3.918049 2.539174 8 H 2.838711 4.250558 4.601860 4.230493 2.820697 9 H 2.790759 4.223902 5.025861 4.721869 3.479518 10 H 3.506925 4.728174 5.032260 4.224366 2.781951 11 H 2.138065 2.773930 3.335224 2.785839 2.102824 12 O 3.542515 4.113574 3.548424 2.392721 1.211730 13 H 3.376923 2.819807 2.159911 1.095401 2.125031 14 H 3.934157 3.494258 2.197638 1.086894 2.125791 15 H 2.812307 2.155737 1.092829 2.156683 2.828478 16 H 3.481350 2.173394 1.089722 2.164148 3.465946 17 H 2.156622 1.093963 2.156599 2.821228 3.338182 18 H 2.162972 1.090122 2.165021 3.482309 3.932793 19 H 1.093920 2.158747 2.811489 3.365970 2.806561 20 H 1.090265 2.170428 3.479414 3.952476 3.450788 6 7 8 9 10 6 C 0.000000 7 C 1.524705 0.000000 8 H 2.166889 1.088595 0.000000 9 H 2.158810 1.089788 1.766032 0.000000 10 H 2.171532 1.086482 1.751096 1.767274 0.000000 11 H 1.098423 2.149523 3.062825 2.489220 2.496312 12 O 2.407285 2.797416 2.852753 3.870531 2.689392 13 H 2.854603 4.247223 4.791911 4.936755 4.434611 14 H 3.480707 4.662787 4.840227 5.572023 4.838350 15 H 3.408333 4.611812 4.537887 5.280399 5.288504 16 H 3.990095 5.452022 5.686231 6.027024 6.028105 17 H 2.842275 4.249607 4.806036 4.432690 4.935412 18 H 3.501402 4.717133 4.917774 4.888881 5.618469 19 H 2.158207 2.771962 2.609743 3.090855 3.778147 20 H 2.158722 2.776211 3.160518 2.562132 3.767458 11 12 13 14 15 11 H 0.000000 12 O 3.002632 0.000000 13 H 2.625989 2.993219 0.000000 14 H 3.759303 2.506255 1.761543 0.000000 15 H 4.015925 3.628260 3.054022 2.484866 0.000000 16 H 4.145298 4.434772 2.465689 2.549930 1.747625 17 H 2.609072 4.549265 2.663901 3.832977 3.054476 18 H 3.767221 5.062653 3.812842 4.330540 2.470443 19 H 3.040471 3.615224 4.045712 4.159268 2.651677 20 H 2.460623 4.433513 4.197458 4.970038 3.805944 16 17 18 19 20 16 H 0.000000 17 H 2.478584 0.000000 18 H 2.516093 1.748524 0.000000 19 H 3.809861 3.056933 2.473595 0.000000 20 H 4.316526 2.477827 2.504375 1.747664 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 0.193416 -1.474239 -0.261784 2 6 0 1.641506 -1.124413 0.094908 3 6 0 1.977806 0.320559 -0.283916 4 6 0 0.984635 1.312708 0.345575 5 6 0 -0.454275 0.933909 0.040483 6 6 0 -0.830292 -0.508744 0.374061 7 6 0 -2.272320 -0.838326 0.004390 8 1 0 -2.429142 -0.746969 -1.068968 9 1 0 -2.512919 -1.859217 0.300248 10 1 0 -2.970956 -0.162959 0.490424 11 1 0 -0.712457 -0.593182 1.462877 12 8 0 -1.268921 1.751684 -0.328143 13 1 0 1.107989 1.299160 1.433924 14 1 0 1.145544 2.333388 0.008443 15 1 0 1.943844 0.426988 -1.371020 16 1 0 2.993063 0.575915 0.018639 17 1 0 1.792407 -1.261722 1.169678 18 1 0 2.325074 -1.813176 -0.401787 19 1 0 0.069075 -1.448142 -1.348300 20 1 0 -0.043005 -2.492273 0.048681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8648759 1.9897631 1.2795363 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.6736853426 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.49D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199217/Gau-1654176.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000253 0.000386 -0.002374 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) = -349.313909646 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.000760519 0.000153108 0.000347639 2 6 0.001471738 0.001663214 -0.001296177 3 6 0.000198521 0.000444737 -0.000935503 4 6 -0.000810332 -0.005294813 -0.001259598 5 6 -0.002117632 0.015621314 0.000658669 6 6 0.001466925 -0.004800690 -0.000449800 7 6 -0.001036544 -0.000459541 0.001847905 8 1 0.000885784 -0.001966088 -0.000819476 9 1 -0.001684832 -0.000021616 -0.000946774 10 1 0.001137406 0.001977971 -0.000528190 11 1 0.000533838 0.001133928 0.000653054 12 8 0.000600400 -0.005228327 -0.000075513 13 1 -0.000463348 0.001281428 -0.000724168 14 1 0.002125153 -0.000579517 0.001337494 15 1 0.000793428 -0.001644216 -0.000442824 16 1 -0.000560891 0.000030836 0.002233308 17 1 -0.000883938 0.001460460 0.000613932 18 1 -0.000770994 -0.001965842 0.000592569 19 1 0.000692173 -0.001622572 -0.000514161 20 1 -0.002337376 -0.000183773 -0.000292385 ------------------------------------------------------------------- Cartesian Forces: Max 0.015621314 RMS 0.002572049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002424726 RMS 0.000926650 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 4.98D-04 DEPred=-4.79D-04 R=-1.04D+00 Trust test=-1.04D+00 RLast= 2.96D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00281 0.00492 0.00512 0.00695 0.01629 Eigenvalues --- 0.02146 0.03356 0.03580 0.03925 0.04295 Eigenvalues --- 0.04641 0.04802 0.04969 0.05244 0.05483 Eigenvalues --- 0.05535 0.05958 0.06383 0.07168 0.08097 Eigenvalues --- 0.08120 0.08269 0.08832 0.09289 0.10399 Eigenvalues --- 0.12142 0.14021 0.15648 0.16000 0.16047 Eigenvalues --- 0.16537 0.18445 0.21613 0.24369 0.25054 Eigenvalues --- 0.27675 0.27866 0.28311 0.28899 0.29406 Eigenvalues --- 0.30020 0.30176 0.31889 0.31904 0.31935 Eigenvalues --- 0.31942 0.31968 0.31980 0.32017 0.32062 Eigenvalues --- 0.32103 0.32138 0.32192 0.99871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.29983464D-03. DidBck=T Rises=T En-DIIS coefs: 0.40864 0.59136 Iteration 1 RMS(Cart)= 0.01259697 RMS(Int)= 0.00037416 Iteration 2 RMS(Cart)= 0.00039392 RMS(Int)= 0.00004696 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89478 0.00009 0.00012 -0.00132 -0.00121 2.89357 R2 2.91806 0.00116 -0.00129 0.00164 0.00037 2.91843 R3 2.06721 0.00183 0.00324 0.00139 0.00463 2.07184 R4 2.06030 0.00229 0.00462 0.00080 0.00542 2.06572 R5 2.89353 0.00022 -0.00146 0.00081 -0.00065 2.89288 R6 2.06729 0.00181 0.00345 0.00114 0.00459 2.07188 R7 2.06003 0.00216 0.00521 0.00002 0.00523 2.06526 R8 2.90736 0.00055 -0.00036 0.00021 -0.00016 2.90719 R9 2.06515 0.00188 0.00375 0.00107 0.00481 2.06996 R10 2.05928 0.00224 0.00517 0.00021 0.00537 2.06465 R11 2.87029 0.00022 0.00163 0.00004 0.00169 2.87198 R12 2.07001 0.00103 0.00287 0.00072 0.00359 2.07359 R13 2.05393 0.00242 0.00502 0.00090 0.00592 2.05985 R14 2.88696 0.00007 -0.00035 0.00160 0.00126 2.88822 R15 2.28984 -0.00028 -0.00022 -0.00008 -0.00030 2.28954 R16 2.88128 0.00043 0.00253 -0.00072 0.00181 2.88309 R17 2.07572 0.00090 0.00258 0.00079 0.00337 2.07909 R18 2.05715 0.00230 0.00397 0.00153 0.00550 2.06264 R19 2.05940 0.00191 0.00409 0.00083 0.00493 2.06433 R20 2.05315 0.00232 0.00508 0.00059 0.00566 2.05881 A1 1.96929 -0.00035 0.00033 -0.00200 -0.00157 1.96772 A2 1.91057 -0.00000 -0.00323 0.00297 -0.00027 1.91030 A3 1.93042 -0.00023 -0.00291 0.00096 -0.00198 1.92844 A4 1.89517 0.00027 -0.00024 0.00225 0.00199 1.89716 A5 1.89950 0.00038 0.00496 -0.00401 0.00091 1.90041 A6 1.85507 -0.00004 0.00117 -0.00005 0.00115 1.85622 A7 1.94499 0.00018 -0.00578 0.00255 -0.00313 1.94186 A8 1.90763 0.00007 0.00106 0.00175 0.00279 1.91041 A9 1.92025 -0.00019 0.00210 -0.00398 -0.00190 1.91835 A10 1.90839 0.00011 0.00050 0.00222 0.00271 1.91109 A11 1.92388 -0.00031 0.00049 -0.00258 -0.00214 1.92175 A12 1.85651 0.00014 0.00197 -0.00001 0.00198 1.85849 A13 1.94503 -0.00027 0.00040 -0.00095 -0.00053 1.94450 A14 1.90836 -0.00003 -0.00283 0.00290 0.00009 1.90845 A15 1.93593 -0.00019 -0.00207 0.00034 -0.00175 1.93417 A16 1.90091 0.00019 -0.00033 0.00190 0.00156 1.90246 A17 1.91422 0.00030 0.00415 -0.00464 -0.00049 1.91373 A18 1.85701 0.00001 0.00066 0.00059 0.00126 1.85827 A19 1.94823 0.00094 0.00721 -0.00125 0.00605 1.95428 A20 1.90271 0.00057 0.00278 -0.00052 0.00223 1.90493 A21 1.96396 -0.00104 -0.00701 0.00037 -0.00663 1.95733 A22 1.87881 -0.00144 -0.00326 -0.00077 -0.00400 1.87481 A23 1.88824 0.00064 0.00266 -0.00014 0.00245 1.89069 A24 1.87877 0.00027 -0.00267 0.00240 -0.00025 1.87851 A25 2.00955 -0.00012 0.00541 0.00259 0.00832 2.01787 A26 2.12904 -0.00006 -0.00081 -0.00174 -0.00244 2.12659 A27 2.13917 0.00052 -0.00183 0.00126 -0.00045 2.13872 A28 1.91490 0.00072 0.01058 -0.00409 0.00656 1.92147 A29 1.97361 -0.00111 -0.00514 -0.00018 -0.00538 1.96823 A30 1.86397 0.00041 0.00504 -0.00217 0.00292 1.86689 A31 1.96489 0.00063 -0.00197 0.00270 0.00069 1.96558 A32 1.83654 -0.00098 -0.00276 -0.00080 -0.00349 1.83305 A33 1.90199 0.00034 -0.00555 0.00437 -0.00117 1.90083 A34 1.93603 0.00002 0.00103 -0.00079 0.00025 1.93628 A35 1.92354 0.00046 0.00055 0.00149 0.00204 1.92558 A36 1.94478 -0.00051 0.00311 -0.00482 -0.00171 1.94308 A37 1.89072 -0.00023 -0.00222 0.00140 -0.00082 1.88990 A38 1.87160 0.00024 0.00208 -0.00093 0.00117 1.87276 A39 1.89536 0.00001 -0.00481 0.00384 -0.00097 1.89439 D1 -0.97078 -0.00034 -0.00940 -0.00384 -0.01324 -0.98402 D2 1.14048 -0.00004 -0.01177 0.00175 -0.01001 1.13047 D3 -3.11024 0.00006 -0.00755 0.00048 -0.00709 -3.11733 D4 1.14173 -0.00023 -0.01174 -0.00022 -0.01194 1.12978 D5 -3.03019 0.00007 -0.01411 0.00538 -0.00871 -3.03891 D6 -0.99773 0.00017 -0.00989 0.00411 -0.00579 -1.00352 D7 -3.10312 -0.00042 -0.01393 0.00207 -0.01187 -3.11498 D8 -0.99185 -0.00011 -0.01630 0.00767 -0.00863 -1.00048 D9 1.04061 -0.00002 -0.01208 0.00639 -0.00571 1.03490 D10 0.91599 -0.00039 -0.01206 0.00368 -0.00836 0.90763 D11 3.12538 0.00017 -0.01020 0.00387 -0.00633 3.11905 D12 -1.06589 0.00020 -0.01679 0.00773 -0.00902 -1.07491 D13 -1.20526 -0.00034 -0.00802 -0.00035 -0.00838 -1.21365 D14 1.00413 0.00022 -0.00617 -0.00017 -0.00636 0.99777 D15 3.09605 0.00025 -0.01275 0.00370 -0.00905 3.08700 D16 3.06561 -0.00065 -0.01195 0.00063 -0.01130 3.05430 D17 -1.00818 -0.00009 -0.01010 0.00082 -0.00928 -1.01746 D18 1.08373 -0.00006 -0.01668 0.00469 -0.01197 1.07176 D19 0.95374 0.00025 0.01360 -0.00036 0.01324 0.96698 D20 -1.14868 0.00020 0.01563 -0.00405 0.01157 -1.13711 D21 3.09190 0.00031 0.01774 -0.00674 0.01100 3.10290 D22 -1.15708 -0.00003 0.01564 -0.00568 0.00996 -1.14712 D23 3.02369 -0.00008 0.01767 -0.00937 0.00829 3.03198 D24 0.98108 0.00004 0.01979 -0.01206 0.00772 0.98881 D25 3.09111 -0.00008 0.01267 -0.00548 0.00720 3.09831 D26 0.98870 -0.00013 0.01470 -0.00917 0.00553 0.99423 D27 -1.05391 -0.00002 0.01682 -0.01186 0.00496 -1.04895 D28 -0.91383 0.00061 0.00548 0.00390 0.00933 -0.90449 D29 1.15944 -0.00023 0.00771 0.00185 0.00952 1.16896 D30 -3.04079 -0.00017 0.00185 0.00473 0.00653 -3.03426 D31 1.19296 0.00053 0.00199 0.00817 0.01014 1.20311 D32 -3.01696 -0.00031 0.00422 0.00612 0.01033 -3.00662 D33 -0.93401 -0.00025 -0.00165 0.00901 0.00734 -0.92666 D34 -3.06442 0.00082 0.00491 0.00737 0.01227 -3.05215 D35 -0.99115 -0.00002 0.00714 0.00532 0.01246 -0.97870 D36 1.09180 0.00005 0.00128 0.00821 0.00946 1.10126 D37 0.90880 -0.00159 -0.03425 0.00163 -0.03258 0.87622 D38 -2.34192 0.00190 0.05424 0.02291 0.07707 -2.26485 D39 -1.17864 -0.00193 -0.03986 0.00350 -0.03633 -1.21497 D40 1.85383 0.00156 0.04863 0.02478 0.07332 1.92715 D41 3.07887 -0.00183 -0.03640 0.00116 -0.03520 3.04367 D42 -0.17185 0.00166 0.05209 0.02244 0.07445 -0.09740 D43 -0.89554 0.00155 0.03620 -0.00481 0.03138 -0.86416 D44 -3.10986 0.00198 0.03616 -0.00340 0.03280 -3.07707 D45 1.10396 0.00185 0.04557 -0.00963 0.03600 1.13995 D46 2.35588 -0.00192 -0.05283 -0.02602 -0.07897 2.27690 D47 0.14156 -0.00149 -0.05288 -0.02461 -0.07756 0.06400 D48 -1.92781 -0.00163 -0.04346 -0.03084 -0.07436 -2.00217 D49 -1.08916 -0.00016 -0.00661 0.00677 0.00014 -1.08902 D50 1.00474 -0.00013 -0.00836 0.00899 0.00061 1.00535 D51 3.11018 -0.00015 -0.01200 0.01164 -0.00037 3.10981 D52 1.09345 0.00042 0.00195 0.00328 0.00523 1.09868 D53 -3.09584 0.00045 0.00019 0.00550 0.00570 -3.09014 D54 -0.99040 0.00044 -0.00345 0.00816 0.00472 -0.98567 D55 3.12405 -0.00021 -0.00605 0.00665 0.00061 3.12465 D56 -1.06524 -0.00018 -0.00780 0.00887 0.00107 -1.06417 D57 1.04020 -0.00019 -0.01144 0.01153 0.00009 1.04030 Item Value Threshold Converged? Maximum Force 0.002425 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.066486 0.001800 NO RMS Displacement 0.012536 0.001200 NO Predicted change in Energy=-6.801841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003222 -0.004843 0.010130 2 6 0 -0.003252 -0.015272 1.541305 3 6 0 1.423132 0.008408 2.096605 4 6 0 2.218575 1.206671 1.550551 5 6 0 2.160129 1.284368 0.033880 6 6 0 0.762411 1.200213 -0.578694 7 6 0 0.789670 1.194330 -2.104104 8 1 0 1.312012 0.313375 -2.481544 9 1 0 -0.227727 1.186085 -2.501801 10 1 0 1.307182 2.069925 -2.494587 11 1 0 0.245126 2.108302 -0.234833 12 8 0 3.160423 1.404586 -0.639072 13 1 0 1.785919 2.135172 1.943942 14 1 0 3.265615 1.176613 1.852143 15 1 0 1.936758 -0.917837 1.817131 16 1 0 1.414229 0.040306 3.188669 17 1 0 -0.554965 0.856462 1.912477 18 1 0 -0.534425 -0.897395 1.907530 19 1 0 0.455978 -0.928540 -0.361278 20 1 0 -1.027153 0.005301 -0.372495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531210 0.000000 3 C 2.527457 1.530846 0.000000 4 C 2.962608 2.535694 1.538421 0.000000 5 C 2.518475 2.939661 2.534970 1.519784 0.000000 6 C 1.544366 2.560866 3.002362 2.579562 1.528379 7 C 2.556693 3.921845 4.410628 3.924083 2.541109 8 H 2.835409 4.245143 4.589640 4.228194 2.826568 9 H 2.788997 4.223784 5.025693 4.733537 3.484421 10 H 3.506483 4.727970 5.034117 4.235444 2.781683 11 H 2.141744 2.779554 3.351546 2.809811 2.101978 12 O 3.523720 4.096203 3.528657 2.391798 1.211571 13 H 3.394160 2.826245 2.162880 1.097298 2.124203 14 H 3.933719 3.493236 2.195270 1.090025 2.130679 15 H 2.803985 2.157392 1.095375 2.159634 2.842462 16 H 3.480562 2.173970 1.092566 2.165828 3.472283 17 H 2.159905 1.096392 2.160085 2.818894 3.329259 18 H 2.163089 1.092890 2.165238 3.483323 3.940974 19 H 1.096368 2.159808 2.802578 3.364664 2.820858 20 H 1.093132 2.170582 3.478557 3.959311 3.458311 6 7 8 9 10 6 C 0.000000 7 C 1.525665 0.000000 8 H 2.170110 1.091505 0.000000 9 H 2.163079 1.092396 1.769980 0.000000 10 H 2.173435 1.089478 1.756605 1.771206 0.000000 11 H 1.100205 2.150825 3.067200 2.492632 2.497183 12 O 2.407462 2.794815 2.828792 3.872604 2.705570 13 H 2.878439 4.273684 4.809205 4.971938 4.464749 14 H 3.489349 4.667174 4.831417 5.582146 4.850518 15 H 3.406641 4.599255 4.514953 5.269218 5.283370 16 H 3.995406 5.453007 5.677704 6.032435 6.035743 17 H 2.838940 4.249132 4.804994 4.438647 4.935817 18 H 3.501864 4.713995 4.913173 4.886425 5.619176 19 H 2.161656 2.766834 2.602052 3.085600 3.777082 20 H 2.161683 2.777248 3.164599 2.562669 3.770287 11 12 13 14 15 11 H 0.000000 12 O 3.026150 0.000000 13 H 2.668675 3.015789 0.000000 14 H 3.787726 2.503836 1.765436 0.000000 15 H 4.028610 3.594988 3.059363 2.480687 0.000000 16 H 4.166986 4.422901 2.464947 2.550515 1.752767 17 H 2.611166 4.540369 2.667551 3.834445 3.060377 18 H 3.772484 5.043432 3.818611 4.329536 2.472920 19 H 3.046778 3.582550 4.058215 4.150297 2.634063 20 H 2.461759 4.423217 4.220854 4.974821 3.798870 16 17 18 19 20 16 H 0.000000 17 H 2.484451 0.000000 18 H 2.513534 1.753984 0.000000 19 H 3.802502 3.062384 2.475754 0.000000 20 H 4.317807 2.483654 2.501231 1.752672 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 0.175816 -1.471923 -0.265583 2 6 0 1.626787 -1.138239 0.092109 3 6 0 1.975599 0.302393 -0.290510 4 6 0 1.001775 1.305489 0.351521 5 6 0 -0.448941 0.943300 0.079516 6 6 0 -0.836974 -0.503410 0.383497 7 6 0 -2.280778 -0.816148 0.002340 8 1 0 -2.432550 -0.707824 -1.073120 9 1 0 -2.533725 -1.841233 0.282600 10 1 0 -2.976750 -0.139849 0.497520 11 1 0 -0.725777 -0.605595 1.473287 12 8 0 -1.240262 1.753611 -0.350729 13 1 0 1.143587 1.298656 1.439595 14 1 0 1.171947 2.324107 0.002790 15 1 0 1.931220 0.409446 -1.379738 16 1 0 2.999589 0.545105 0.003148 17 1 0 1.778910 -1.277950 1.168870 18 1 0 2.303422 -1.834570 -0.409586 19 1 0 0.050188 -1.434287 -1.354079 20 1 0 -0.067679 -2.493671 0.037205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8610889 1.9914994 1.2833708 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.5749489737 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.55D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199217/Gau-1654176.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999987 -0.000319 -0.000190 0.005083 Ang= -0.58 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) = -349.314595190 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0045 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 0.000236771 -0.000306788 0.000553152 2 6 0.000306115 0.000246825 -0.000288876 3 6 -0.000124518 -0.000180268 -0.000300262 4 6 -0.000124003 0.000483837 -0.000310154 5 6 -0.000081534 -0.000268245 -0.000091323 6 6 0.000471403 0.000713829 -0.000394309 7 6 -0.000219907 -0.000019458 0.000393372 8 1 0.000141205 -0.000261714 -0.000074988 9 1 -0.000158256 0.000009588 -0.000065454 10 1 0.000260565 0.000320537 -0.000144699 11 1 -0.000234571 -0.000009231 0.000152358 12 8 0.000046101 -0.000215404 -0.000071280 13 1 -0.000205972 0.000077648 0.000154897 14 1 0.000275089 -0.000094918 0.000060115 15 1 0.000054570 -0.000149748 -0.000072596 16 1 -0.000130635 0.000054395 0.000384140 17 1 -0.000061327 0.000147254 0.000074623 18 1 -0.000180102 -0.000403916 0.000179521 19 1 0.000112128 -0.000140289 -0.000052980 20 1 -0.000383122 -0.000003934 -0.000085256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713829 RMS 0.000245278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537017 RMS 0.000125818 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.86D-04 DEPred=-6.80D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 4.2426D-01 6.4038D-01 Trust test= 1.01D+00 RLast= 2.13D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00280 0.00480 0.00513 0.00643 0.01661 Eigenvalues --- 0.02146 0.03405 0.03597 0.04016 0.04282 Eigenvalues --- 0.04718 0.04825 0.04974 0.05389 0.05516 Eigenvalues --- 0.05525 0.05954 0.06486 0.07150 0.08087 Eigenvalues --- 0.08133 0.08294 0.08833 0.09383 0.10555 Eigenvalues --- 0.12144 0.14137 0.15852 0.16001 0.16041 Eigenvalues --- 0.16569 0.18637 0.21604 0.25028 0.27237 Eigenvalues --- 0.27842 0.28095 0.28620 0.28901 0.29768 Eigenvalues --- 0.30053 0.31788 0.31891 0.31905 0.31941 Eigenvalues --- 0.31946 0.31972 0.31986 0.32063 0.32089 Eigenvalues --- 0.32110 0.32144 0.32568 0.99892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.38196994D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74520 -0.26400 -0.48120 Iteration 1 RMS(Cart)= 0.00811466 RMS(Int)= 0.00010858 Iteration 2 RMS(Cart)= 0.00004809 RMS(Int)= 0.00010116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89357 -0.00016 -0.00100 0.00055 -0.00050 2.89307 R2 2.91843 0.00054 0.00133 0.00164 0.00296 2.92138 R3 2.07184 0.00018 0.00081 -0.00025 0.00057 2.07240 R4 2.06572 0.00039 0.00028 0.00119 0.00147 2.06719 R5 2.89288 -0.00021 0.00070 -0.00107 -0.00042 2.89246 R6 2.07188 0.00017 0.00061 -0.00011 0.00050 2.07238 R7 2.06526 0.00047 -0.00034 0.00219 0.00185 2.06711 R8 2.90719 0.00027 0.00017 0.00158 0.00175 2.90894 R9 2.06996 0.00017 0.00054 -0.00008 0.00046 2.07042 R10 2.06465 0.00039 -0.00020 0.00162 0.00142 2.06607 R11 2.87198 0.00003 -0.00007 -0.00035 -0.00037 2.87161 R12 2.07359 0.00020 0.00034 0.00034 0.00068 2.07427 R13 2.05985 0.00028 0.00032 0.00057 0.00090 2.06075 R14 2.88822 -0.00017 0.00122 -0.00274 -0.00147 2.88675 R15 2.28954 0.00006 -0.00004 0.00015 0.00011 2.28965 R16 2.88309 -0.00011 -0.00071 -0.00014 -0.00085 2.88224 R17 2.07909 0.00015 0.00041 0.00004 0.00045 2.07954 R18 2.06264 0.00030 0.00087 0.00023 0.00109 2.06374 R19 2.06433 0.00017 0.00034 0.00008 0.00042 2.06475 R20 2.05881 0.00043 0.00009 0.00155 0.00164 2.06045 A1 1.96772 0.00007 -0.00144 0.00133 -0.00020 1.96752 A2 1.91030 0.00000 0.00243 -0.00199 0.00047 1.91078 A3 1.92844 -0.00008 0.00089 -0.00141 -0.00053 1.92791 A4 1.89716 -0.00004 0.00167 -0.00194 -0.00025 1.89691 A5 1.90041 0.00001 -0.00336 0.00354 0.00022 1.90063 A6 1.85622 0.00003 -0.00009 0.00042 0.00031 1.85653 A7 1.94186 -0.00004 0.00237 -0.00128 0.00103 1.94289 A8 1.91041 0.00001 0.00122 -0.00143 -0.00022 1.91019 A9 1.91835 0.00004 -0.00313 0.00346 0.00036 1.91871 A10 1.91109 0.00000 0.00161 -0.00224 -0.00064 1.91045 A11 1.92175 -0.00003 -0.00199 0.00125 -0.00071 1.92104 A12 1.85849 0.00001 -0.00012 0.00027 0.00014 1.85863 A13 1.94450 0.00003 -0.00072 0.00104 0.00025 1.94475 A14 1.90845 -0.00002 0.00238 -0.00246 -0.00005 1.90840 A15 1.93417 -0.00009 0.00038 -0.00186 -0.00149 1.93268 A16 1.90246 -0.00001 0.00143 -0.00125 0.00019 1.90265 A17 1.91373 0.00004 -0.00374 0.00402 0.00032 1.91405 A18 1.85827 0.00004 0.00040 0.00045 0.00084 1.85911 A19 1.95428 -0.00001 -0.00136 -0.00092 -0.00225 1.95203 A20 1.90493 -0.00005 -0.00060 -0.00015 -0.00077 1.90417 A21 1.95733 -0.00009 0.00076 -0.00141 -0.00067 1.95666 A22 1.87481 0.00009 -0.00033 0.00269 0.00236 1.87716 A23 1.89069 0.00001 -0.00034 -0.00001 -0.00037 1.89032 A24 1.87851 0.00007 0.00198 0.00001 0.00200 1.88051 A25 2.01787 -0.00003 0.00180 -0.00378 -0.00244 2.01543 A26 2.12659 0.00005 -0.00116 0.00325 0.00142 2.12801 A27 2.13872 -0.00002 0.00115 0.00053 0.00100 2.13972 A28 1.92147 -0.00012 -0.00371 -0.00146 -0.00516 1.91631 A29 1.96823 0.00011 0.00017 0.00127 0.00145 1.96968 A30 1.86689 -0.00006 -0.00193 0.00065 -0.00129 1.86559 A31 1.96558 -0.00004 0.00212 -0.00207 0.00002 1.96560 A32 1.83305 0.00011 -0.00036 0.00325 0.00286 1.83592 A33 1.90083 0.00000 0.00365 -0.00137 0.00228 1.90311 A34 1.93628 -0.00005 -0.00065 -0.00017 -0.00083 1.93545 A35 1.92558 0.00002 0.00107 -0.00073 0.00034 1.92592 A36 1.94308 -0.00001 -0.00380 0.00349 -0.00032 1.94276 A37 1.88990 0.00001 0.00120 -0.00088 0.00032 1.89021 A38 1.87276 0.00001 -0.00082 0.00039 -0.00044 1.87232 A39 1.89439 0.00002 0.00319 -0.00223 0.00097 1.89536 D1 -0.98402 -0.00001 -0.00222 0.00349 0.00129 -0.98273 D2 1.13047 -0.00002 0.00212 -0.00111 0.00101 1.13148 D3 -3.11733 0.00003 0.00086 0.00038 0.00126 -3.11607 D4 1.12978 -0.00001 0.00065 0.00051 0.00118 1.13096 D5 -3.03891 -0.00002 0.00499 -0.00409 0.00089 -3.03801 D6 -1.00352 0.00003 0.00374 -0.00259 0.00114 -1.00238 D7 -3.11498 -0.00002 0.00249 -0.00099 0.00153 -3.11345 D8 -1.00048 -0.00003 0.00683 -0.00559 0.00125 -0.99924 D9 1.03490 0.00001 0.00557 -0.00409 0.00149 1.03639 D10 0.90763 0.00007 0.00358 0.00429 0.00792 0.91555 D11 3.11905 0.00000 0.00358 0.00135 0.00496 3.12401 D12 -1.07491 0.00004 0.00693 0.00084 0.00778 -1.06713 D13 -1.21365 0.00005 0.00028 0.00730 0.00762 -1.20603 D14 0.99777 -0.00002 0.00028 0.00436 0.00466 1.00244 D15 3.08700 0.00001 0.00363 0.00385 0.00748 3.09448 D16 3.05430 0.00003 0.00130 0.00593 0.00726 3.06157 D17 -1.01746 -0.00004 0.00130 0.00300 0.00431 -1.01316 D18 1.07176 -0.00001 0.00465 0.00249 0.00712 1.07888 D19 0.96698 -0.00002 -0.00120 -0.00416 -0.00539 0.96159 D20 -1.13711 -0.00002 -0.00410 -0.00163 -0.00575 -1.14285 D21 3.10290 -0.00001 -0.00624 0.00041 -0.00586 3.09705 D22 -1.14712 -0.00001 -0.00531 -0.00004 -0.00535 -1.15247 D23 3.03198 -0.00001 -0.00820 0.00249 -0.00571 3.02627 D24 0.98881 -0.00000 -0.01035 0.00453 -0.00582 0.98299 D25 3.09831 -0.00001 -0.00494 0.00023 -0.00473 3.09359 D26 0.99423 -0.00001 -0.00784 0.00276 -0.00508 0.98914 D27 -1.04895 0.00000 -0.00998 0.00480 -0.00520 -1.05414 D28 -0.90449 -0.00005 0.00249 -0.00341 -0.00096 -0.90546 D29 1.16896 0.00002 0.00082 -0.00074 0.00008 1.16904 D30 -3.03426 0.00000 0.00336 -0.00170 0.00165 -3.03262 D31 1.20311 -0.00006 0.00594 -0.00665 -0.00074 1.20236 D32 -3.00662 0.00001 0.00427 -0.00397 0.00030 -3.00633 D33 -0.92666 -0.00000 0.00681 -0.00494 0.00187 -0.92480 D34 -3.05215 0.00001 0.00514 -0.00457 0.00054 -3.05161 D35 -0.97870 0.00008 0.00347 -0.00190 0.00158 -0.97711 D36 1.10126 0.00007 0.00601 -0.00286 0.00315 1.10442 D37 0.87622 0.00013 0.00359 0.00901 0.01260 0.88881 D38 -2.26485 0.00010 0.01330 0.00557 0.01888 -2.24597 D39 -1.21497 0.00014 0.00536 0.00801 0.01335 -1.20162 D40 1.92715 0.00012 0.01507 0.00457 0.01964 1.94678 D41 3.04367 0.00001 0.00339 0.00659 0.00997 3.05364 D42 -0.09740 -0.00001 0.01309 0.00315 0.01625 -0.08114 D43 -0.86416 -0.00008 -0.00607 -0.00906 -0.01511 -0.87927 D44 -3.07707 -0.00009 -0.00498 -0.00800 -0.01297 -3.09004 D45 1.13995 -0.00014 -0.01026 -0.00726 -0.01751 1.12244 D46 2.27690 -0.00005 -0.01586 -0.00559 -0.02144 2.25546 D47 0.06400 -0.00006 -0.01477 -0.00453 -0.01930 0.04470 D48 -2.00217 -0.00011 -0.02005 -0.00380 -0.02384 -2.02601 D49 -1.08902 0.00005 0.00548 0.00499 0.01048 -1.07854 D50 1.00535 0.00005 0.00726 0.00330 0.01056 1.01590 D51 3.10981 0.00008 0.00949 0.00231 0.01179 3.12160 D52 1.09868 -0.00007 0.00232 0.00237 0.00469 1.10337 D53 -3.09014 -0.00007 0.00409 0.00068 0.00477 -3.08537 D54 -0.98567 -0.00004 0.00633 -0.00032 0.00601 -0.97967 D55 3.12465 0.00005 0.00537 0.00430 0.00968 3.13433 D56 -1.06417 0.00004 0.00715 0.00261 0.00976 -1.05441 D57 1.04030 0.00008 0.00938 0.00161 0.01099 1.05129 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.053965 0.001800 NO RMS Displacement 0.008120 0.001200 NO Predicted change in Energy=-1.066527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000116 -0.007946 0.009462 2 6 0 -0.002010 -0.018394 1.540371 3 6 0 1.422771 0.012051 2.098835 4 6 0 2.216945 1.210418 1.548569 5 6 0 2.161288 1.276943 0.031457 6 6 0 0.762893 1.201091 -0.578709 7 6 0 0.787467 1.201137 -2.103726 8 1 0 1.301743 0.316372 -2.484985 9 1 0 -0.230718 1.203602 -2.500091 10 1 0 1.313679 2.073800 -2.491553 11 1 0 0.245734 2.106910 -0.227973 12 8 0 3.163133 1.376028 -0.642738 13 1 0 1.780219 2.139559 1.936925 14 1 0 3.264007 1.183069 1.852058 15 1 0 1.939596 -0.914511 1.825426 16 1 0 1.409538 0.049858 3.191416 17 1 0 -0.558264 0.851132 1.910724 18 1 0 -0.529867 -0.903702 1.906625 19 1 0 0.462907 -0.930077 -0.361974 20 1 0 -1.024530 -0.001108 -0.374165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530946 0.000000 3 C 2.527942 1.530624 0.000000 4 C 2.961186 2.536496 1.539347 0.000000 5 C 2.514576 2.938465 2.533656 1.519589 0.000000 6 C 1.545930 2.561781 3.003082 2.576756 1.527601 7 C 2.558853 3.923005 4.413508 3.922085 2.540106 8 H 2.832364 4.244447 4.595505 4.231605 2.827366 9 H 2.796226 4.227401 5.030303 4.731042 3.483649 10 H 3.509245 4.729135 5.033326 4.228936 2.778309 11 H 2.142296 2.775848 3.344830 2.800978 2.103687 12 O 3.513815 4.090050 3.522147 2.392598 1.211631 13 H 3.390647 2.826722 2.163394 1.097658 2.126060 14 H 3.932960 3.493928 2.195981 1.090500 2.130584 15 H 2.807502 2.157340 1.095618 2.160763 2.840764 16 H 3.480704 2.173264 1.093315 2.167430 3.472205 17 H 2.159709 1.096657 2.159617 2.821707 3.333005 18 H 2.163849 1.093867 2.165258 3.484636 3.938754 19 H 1.096668 2.160146 2.804376 3.362818 2.812512 20 H 1.093911 2.170551 3.479251 3.958771 3.456499 6 7 8 9 10 6 C 0.000000 7 C 1.525214 0.000000 8 H 2.169556 1.092083 0.000000 9 H 2.163094 1.092618 1.770831 0.000000 10 H 2.173466 1.090344 1.757480 1.772704 0.000000 11 H 1.100444 2.152289 3.068433 2.491082 2.503077 12 O 2.407458 2.794433 2.825158 3.872689 2.706562 13 H 2.871253 4.265331 4.806895 4.960544 4.453470 14 H 3.487768 4.667097 4.838552 5.581642 4.843979 15 H 3.411784 4.608861 4.527867 5.282685 5.287540 16 H 3.994663 5.454442 5.683677 6.034469 6.033379 17 H 2.839931 4.248447 4.802900 4.436982 4.937522 18 H 3.504036 4.716845 4.912190 4.893809 5.622112 19 H 2.163064 2.771482 2.600857 3.099233 3.779179 20 H 2.163794 2.778508 3.157199 2.569246 3.775685 11 12 13 14 15 11 H 0.000000 12 O 3.036023 0.000000 13 H 2.653770 3.024912 0.000000 14 H 3.780210 2.504279 1.767400 0.000000 15 H 4.026736 3.582660 3.060258 2.480851 0.000000 16 H 4.156697 4.419792 2.465361 2.552862 1.754109 17 H 2.607185 4.543620 2.670062 3.837106 3.060078 18 H 3.771186 5.033356 3.820845 4.330251 2.470821 19 H 3.047689 3.562046 4.054987 4.148914 2.639237 20 H 2.465498 4.416465 4.217844 4.974927 3.802440 16 17 18 19 20 16 H 0.000000 17 H 2.480818 0.000000 18 H 2.514211 1.755069 0.000000 19 H 3.805649 3.062785 2.476456 0.000000 20 H 4.317482 2.482828 2.502273 1.753740 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 0.171421 -1.468760 -0.273112 2 6 0 1.623667 -1.142102 0.084758 3 6 0 1.976818 0.300673 -0.284693 4 6 0 1.002513 1.301433 0.362454 5 6 0 -0.446848 0.942968 0.079599 6 6 0 -0.838336 -0.501449 0.386131 7 6 0 -2.284519 -0.809322 0.011901 8 1 0 -2.438913 -0.705476 -1.064214 9 1 0 -2.541603 -1.831917 0.298293 10 1 0 -2.975746 -0.125751 0.505647 11 1 0 -0.718834 -0.607735 1.474892 12 8 0 -1.231636 1.751443 -0.365964 13 1 0 1.141212 1.284925 1.451189 14 1 0 1.175821 2.322414 0.020761 15 1 0 1.936786 0.416680 -1.373416 16 1 0 3.001015 0.537548 0.015722 17 1 0 1.777224 -1.291907 1.160227 18 1 0 2.298477 -1.835966 -0.424880 19 1 0 0.043556 -1.422098 -1.361300 20 1 0 -0.074197 -2.492910 0.022571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8640121 1.9901817 1.2854783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.6103008313 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.54D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199217/Gau-1654176.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000562 0.000058 0.001223 Ang= -0.15 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) = -349.314614437 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0045 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 -0.000073663 -0.000198502 -0.000073606 2 6 -0.000064330 0.000076751 0.000030622 3 6 0.000055973 -0.000168595 0.000004368 4 6 0.000163671 0.000409886 0.000019513 5 6 -0.000103325 -0.000312696 0.000031208 6 6 0.000097184 0.000468227 0.000020245 7 6 -0.000034142 -0.000103968 0.000060942 8 1 -0.000049075 0.000068831 -0.000012048 9 1 0.000017198 0.000028608 -0.000063721 10 1 -0.000083939 -0.000073480 0.000023137 11 1 -0.000060110 -0.000136206 -0.000055134 12 8 -0.000012382 -0.000088460 0.000061375 13 1 0.000005026 -0.000136957 0.000005586 14 1 -0.000065124 -0.000041344 0.000107614 15 1 0.000041759 0.000046114 0.000000531 16 1 0.000032035 0.000016065 -0.000095929 17 1 -0.000033862 -0.000013051 -0.000001718 18 1 0.000060683 0.000104719 -0.000056210 19 1 0.000014487 0.000044981 -0.000021210 20 1 0.000091937 0.000009077 0.000014434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468227 RMS 0.000114443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161622 RMS 0.000056155 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.92D-05 DEPred=-1.07D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 7.1352D-01 2.1444D-01 Trust test= 1.80D+00 RLast= 7.15D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00250 0.00329 0.00502 0.00572 0.01634 Eigenvalues --- 0.02152 0.03400 0.03577 0.04053 0.04245 Eigenvalues --- 0.04597 0.04795 0.04976 0.05437 0.05526 Eigenvalues --- 0.05535 0.05965 0.06575 0.07152 0.08096 Eigenvalues --- 0.08191 0.08321 0.08777 0.09240 0.10536 Eigenvalues --- 0.12149 0.14106 0.15944 0.16020 0.16054 Eigenvalues --- 0.16558 0.19168 0.21442 0.25075 0.27100 Eigenvalues --- 0.27816 0.28033 0.28515 0.28903 0.29969 Eigenvalues --- 0.30049 0.31857 0.31903 0.31921 0.31944 Eigenvalues --- 0.31969 0.31984 0.32023 0.32078 0.32086 Eigenvalues --- 0.32121 0.32381 0.36102 0.99918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.04267257D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74806 -0.79191 -0.00179 0.04564 Iteration 1 RMS(Cart)= 0.00573996 RMS(Int)= 0.00002523 Iteration 2 RMS(Cart)= 0.00002944 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89307 -0.00002 -0.00031 0.00012 -0.00019 2.89288 R2 2.92138 -0.00004 0.00209 -0.00099 0.00111 2.92249 R3 2.07240 -0.00002 0.00047 -0.00047 0.00000 2.07241 R4 2.06719 -0.00009 0.00122 -0.00123 -0.00001 2.06718 R5 2.89246 0.00007 -0.00040 0.00074 0.00035 2.89281 R6 2.07238 0.00001 0.00044 -0.00034 0.00010 2.07248 R7 2.06711 -0.00013 0.00155 -0.00165 -0.00009 2.06702 R8 2.90894 -0.00003 0.00129 -0.00079 0.00050 2.90945 R9 2.07042 -0.00002 0.00042 -0.00047 -0.00005 2.07037 R10 2.06607 -0.00010 0.00122 -0.00131 -0.00009 2.06598 R11 2.87161 0.00003 -0.00022 0.00006 -0.00017 2.87144 R12 2.07427 -0.00012 0.00057 -0.00094 -0.00037 2.07391 R13 2.06075 -0.00003 0.00080 -0.00078 0.00002 2.06076 R14 2.88675 0.00008 -0.00118 0.00096 -0.00023 2.88651 R15 2.28965 -0.00005 0.00008 -0.00010 -0.00002 2.28963 R16 2.88224 -0.00001 -0.00052 0.00003 -0.00050 2.88174 R17 2.07954 -0.00010 0.00039 -0.00077 -0.00038 2.07916 R18 2.06374 -0.00007 0.00088 -0.00092 -0.00004 2.06370 R19 2.06475 0.00001 0.00041 -0.00038 0.00003 2.06478 R20 2.06045 -0.00011 0.00137 -0.00141 -0.00004 2.06041 A1 1.96752 -0.00002 -0.00006 -0.00097 -0.00104 1.96648 A2 1.91078 0.00003 0.00012 0.00085 0.00097 1.91175 A3 1.92791 0.00002 -0.00053 0.00085 0.00033 1.92824 A4 1.89691 -0.00003 -0.00029 -0.00007 -0.00036 1.89655 A5 1.90063 -0.00000 0.00051 -0.00066 -0.00014 1.90049 A6 1.85653 -0.00000 0.00027 0.00004 0.00031 1.85684 A7 1.94289 0.00003 0.00046 0.00032 0.00077 1.94365 A8 1.91019 0.00001 -0.00021 0.00024 0.00004 1.91024 A9 1.91871 -0.00004 0.00052 -0.00098 -0.00047 1.91824 A10 1.91045 0.00002 -0.00056 0.00091 0.00036 1.91081 A11 1.92104 -0.00001 -0.00040 -0.00014 -0.00053 1.92051 A12 1.85863 -0.00000 0.00017 -0.00038 -0.00021 1.85842 A13 1.94475 0.00004 0.00024 -0.00055 -0.00031 1.94444 A14 1.90840 0.00002 -0.00026 0.00116 0.00090 1.90930 A15 1.93268 0.00001 -0.00120 0.00101 -0.00018 1.93250 A16 1.90265 -0.00003 0.00004 -0.00039 -0.00034 1.90231 A17 1.91405 -0.00005 0.00058 -0.00100 -0.00042 1.91362 A18 1.85911 0.00001 0.00062 -0.00022 0.00040 1.85951 A19 1.95203 -0.00016 -0.00139 -0.00199 -0.00340 1.94864 A20 1.90417 0.00003 -0.00046 0.00011 -0.00034 1.90383 A21 1.95666 -0.00008 -0.00075 -0.00018 -0.00092 1.95574 A22 1.87716 0.00007 0.00169 0.00037 0.00206 1.87922 A23 1.89032 0.00016 -0.00018 0.00174 0.00156 1.89188 A24 1.88051 -0.00001 0.00130 0.00004 0.00134 1.88185 A25 2.01543 0.00012 -0.00177 0.00072 -0.00110 2.01434 A26 2.12801 -0.00011 0.00110 -0.00086 0.00027 2.12828 A27 2.13972 -0.00001 0.00063 0.00014 0.00079 2.14051 A28 1.91631 -0.00009 -0.00333 -0.00088 -0.00423 1.91208 A29 1.96968 -0.00012 0.00092 -0.00136 -0.00043 1.96925 A30 1.86559 0.00005 -0.00071 -0.00014 -0.00084 1.86476 A31 1.96560 0.00016 -0.00017 0.00163 0.00147 1.96707 A32 1.83592 0.00003 0.00208 0.00094 0.00302 1.83894 A33 1.90311 -0.00003 0.00133 -0.00011 0.00120 1.90431 A34 1.93545 0.00005 -0.00055 0.00074 0.00019 1.93565 A35 1.92592 0.00008 0.00021 0.00059 0.00080 1.92671 A36 1.94276 -0.00001 0.00008 -0.00062 -0.00054 1.94222 A37 1.89021 -0.00005 0.00010 -0.00009 0.00001 1.89022 A38 1.87232 -0.00002 -0.00022 -0.00012 -0.00035 1.87197 A39 1.89536 -0.00006 0.00039 -0.00053 -0.00014 1.89522 D1 -0.98273 -0.00002 0.00082 -0.00107 -0.00024 -0.98297 D2 1.13148 0.00003 0.00028 0.00045 0.00073 1.13222 D3 -3.11607 0.00000 0.00067 -0.00044 0.00024 -3.11584 D4 1.13096 -0.00004 0.00050 -0.00121 -0.00071 1.13025 D5 -3.03801 0.00000 -0.00004 0.00031 0.00027 -3.03775 D6 -1.00238 -0.00002 0.00034 -0.00057 -0.00023 -1.00262 D7 -3.11345 -0.00001 0.00059 -0.00016 0.00044 -3.11301 D8 -0.99924 0.00003 0.00005 0.00136 0.00141 -0.99782 D9 1.03639 0.00001 0.00044 0.00048 0.00091 1.03731 D10 0.91555 -0.00000 0.00536 0.00036 0.00571 0.92126 D11 3.12401 0.00004 0.00320 0.00080 0.00400 3.12801 D12 -1.06713 -0.00003 0.00492 -0.00023 0.00468 -1.06245 D13 -1.20603 -0.00001 0.00545 -0.00003 0.00542 -1.20061 D14 1.00244 0.00003 0.00329 0.00041 0.00370 1.00614 D15 3.09448 -0.00004 0.00501 -0.00062 0.00439 3.09886 D16 3.06157 0.00000 0.00501 0.00032 0.00532 3.06689 D17 -1.01316 0.00005 0.00285 0.00076 0.00361 -1.00955 D18 1.07888 -0.00002 0.00457 -0.00028 0.00429 1.08318 D19 0.96159 0.00006 -0.00356 0.00219 -0.00137 0.96022 D20 -1.14285 0.00005 -0.00360 0.00226 -0.00134 -1.14419 D21 3.09705 0.00003 -0.00350 0.00124 -0.00226 3.09479 D22 -1.15247 0.00002 -0.00323 0.00106 -0.00216 -1.15463 D23 3.02627 0.00001 -0.00327 0.00114 -0.00213 3.02414 D24 0.98299 -0.00002 -0.00316 0.00011 -0.00305 0.97994 D25 3.09359 0.00002 -0.00287 0.00106 -0.00181 3.09178 D26 0.98914 0.00001 -0.00291 0.00114 -0.00177 0.98737 D27 -1.05414 -0.00002 -0.00281 0.00011 -0.00270 -1.05684 D28 -0.90546 -0.00000 -0.00071 -0.00182 -0.00251 -0.90797 D29 1.16904 0.00001 0.00024 -0.00251 -0.00227 1.16677 D30 -3.03262 -0.00003 0.00109 -0.00250 -0.00141 -3.03402 D31 1.20236 0.00003 -0.00085 -0.00098 -0.00182 1.20054 D32 -3.00633 0.00004 0.00009 -0.00168 -0.00158 -3.00791 D33 -0.92480 0.00000 0.00095 -0.00166 -0.00071 -0.92551 D34 -3.05161 -0.00000 0.00025 -0.00203 -0.00177 -3.05338 D35 -0.97711 0.00000 0.00119 -0.00273 -0.00154 -0.97865 D36 1.10442 -0.00003 0.00204 -0.00271 -0.00067 1.10375 D37 0.88881 0.00009 0.00821 0.00255 0.01076 0.89957 D38 -2.24597 0.00005 0.01493 0.00097 0.01589 -2.23008 D39 -1.20162 0.00010 0.00851 0.00336 0.01187 -1.18974 D40 1.94678 0.00006 0.01523 0.00178 0.01701 1.96380 D41 3.05364 -0.00001 0.00619 0.00223 0.00842 3.06206 D42 -0.08114 -0.00005 0.01291 0.00064 0.01355 -0.06759 D43 -0.87927 -0.00012 -0.00989 -0.00223 -0.01211 -0.89138 D44 -3.09004 -0.00001 -0.00835 -0.00098 -0.00933 -3.09937 D45 1.12244 -0.00008 -0.01116 -0.00231 -0.01348 1.10897 D46 2.25546 -0.00008 -0.01666 -0.00064 -0.01729 2.23818 D47 0.04470 0.00003 -0.01512 0.00061 -0.01451 0.03019 D48 -2.02601 -0.00004 -0.01793 -0.00072 -0.01866 -2.04466 D49 -1.07854 0.00002 0.00732 -0.00281 0.00452 -1.07402 D50 1.01590 0.00004 0.00723 -0.00205 0.00518 1.02109 D51 3.12160 0.00001 0.00791 -0.00273 0.00519 3.12679 D52 1.10337 -0.00007 0.00343 -0.00377 -0.00035 1.10302 D53 -3.08537 -0.00005 0.00333 -0.00301 0.00031 -3.08505 D54 -0.97967 -0.00008 0.00402 -0.00369 0.00032 -0.97935 D55 3.13433 0.00004 0.00675 -0.00171 0.00503 3.13936 D56 -1.05441 0.00006 0.00665 -0.00096 0.00569 -1.04872 D57 1.05129 0.00004 0.00734 -0.00164 0.00570 1.05699 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.044239 0.001800 NO RMS Displacement 0.005742 0.001200 NO Predicted change in Energy=-5.221512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002220 -0.009559 0.008354 2 6 0 -0.000858 -0.019326 1.539166 3 6 0 1.423158 0.014377 2.099896 4 6 0 2.216019 1.213432 1.548488 5 6 0 2.162356 1.270858 0.031024 6 6 0 0.763450 1.201989 -0.578491 7 6 0 0.784956 1.205167 -2.103288 8 1 0 1.295154 0.319403 -2.487640 9 1 0 -0.233705 1.212897 -2.498408 10 1 0 1.314273 2.076521 -2.489769 11 1 0 0.246072 2.105851 -0.223687 12 8 0 3.165709 1.352618 -0.643230 13 1 0 1.775408 2.142189 1.932807 14 1 0 3.262221 1.188471 1.855163 15 1 0 1.942715 -0.911463 1.829326 16 1 0 1.407932 0.054926 3.192307 17 1 0 -0.560115 0.848665 1.908748 18 1 0 -0.526766 -0.905945 1.904903 19 1 0 0.467989 -0.930221 -0.363298 20 1 0 -1.021771 -0.004616 -0.376416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530846 0.000000 3 C 2.528673 1.530809 0.000000 4 C 2.961187 2.536597 1.539614 0.000000 5 C 2.511208 2.935738 2.530887 1.519498 0.000000 6 C 1.546515 2.561299 3.003231 2.575681 1.527478 7 C 2.558763 3.922290 4.414979 3.922179 2.541030 8 H 2.830173 4.243766 4.599447 4.235282 2.828600 9 H 2.798913 4.227836 5.032500 4.730595 3.484609 10 H 3.509107 4.728051 5.032825 4.226771 2.778981 11 H 2.142024 2.772184 3.340485 2.796017 2.105762 12 O 3.505389 4.083165 3.514558 2.392679 1.211620 13 H 3.387881 2.825283 2.163235 1.097465 2.127374 14 H 3.933648 3.493754 2.195573 1.090509 2.131660 15 H 2.809784 2.158142 1.095594 2.160727 2.836309 16 H 3.481055 2.173265 1.093269 2.167321 3.470065 17 H 2.159692 1.096708 2.160080 2.823077 3.334057 18 H 2.163385 1.093817 2.164999 3.484489 3.934625 19 H 1.096670 2.160768 2.805697 3.362408 2.805551 20 H 1.093906 2.170699 3.479966 3.958811 3.454201 6 7 8 9 10 6 C 0.000000 7 C 1.524952 0.000000 8 H 2.169451 1.092065 0.000000 9 H 2.163451 1.092635 1.770835 0.000000 10 H 2.172831 1.090322 1.757224 1.772614 0.000000 11 H 1.100242 2.152796 3.068787 2.490363 2.505403 12 O 2.407847 2.796694 2.822828 3.875207 2.713219 13 H 2.866121 4.260173 4.805574 4.953361 4.447037 14 H 3.488081 4.669739 4.846088 5.583519 4.843715 15 H 3.413931 4.613673 4.535477 5.289517 5.289382 16 H 3.993749 5.454767 5.687219 6.034908 6.031717 17 H 2.839546 4.246498 4.801080 4.434212 4.936387 18 H 3.503612 4.716250 4.910734 4.895358 5.621181 19 H 2.163314 2.772709 2.599729 3.105484 3.778700 20 H 2.164197 2.776675 3.151253 2.570260 3.775513 11 12 13 14 15 11 H 0.000000 12 O 3.044283 0.000000 13 H 2.643985 3.031885 0.000000 14 H 3.776290 2.505640 1.768112 0.000000 15 H 4.024629 3.568657 3.059982 2.480219 0.000000 16 H 4.150329 4.414197 2.465370 2.551718 1.754314 17 H 2.603408 4.544043 2.669915 3.837784 3.060803 18 H 3.768169 5.022795 3.819936 4.329605 2.470643 19 H 3.047372 3.545054 4.052301 4.149477 2.642492 20 H 2.466743 4.410019 4.214913 4.975539 3.804713 16 17 18 19 20 16 H 0.000000 17 H 2.480071 0.000000 18 H 2.514704 1.754932 0.000000 19 H 3.807405 3.063271 2.476866 0.000000 20 H 4.317729 2.482578 2.502367 1.753939 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 0.163236 -1.466663 -0.278842 2 6 0 1.617172 -1.148607 0.079493 3 6 0 1.977487 0.294779 -0.281321 4 6 0 1.007230 1.296187 0.371516 5 6 0 -0.441874 0.943973 0.080108 6 6 0 -0.840758 -0.497911 0.388410 7 6 0 -2.289108 -0.799817 0.018799 8 1 0 -2.446500 -0.696065 -1.056872 9 1 0 -2.550684 -1.820799 0.306938 10 1 0 -2.975414 -0.112311 0.513897 11 1 0 -0.715959 -0.608707 1.475922 12 8 0 -1.218682 1.753320 -0.377657 13 1 0 1.143884 1.270493 1.460136 14 1 0 1.187024 2.318300 0.036599 15 1 0 1.938828 0.418328 -1.369240 16 1 0 3.002319 0.525049 0.021880 17 1 0 1.771422 -1.306478 1.153761 18 1 0 2.287994 -1.842281 -0.435533 19 1 0 0.033324 -1.412466 -1.366440 20 1 0 -0.087097 -2.491270 0.011233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8642525 1.9907993 1.2875639 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.6759483655 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.53D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199217/Gau-1654176.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000528 -0.000001 0.002238 Ang= -0.26 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) = -349.314619681 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0045 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 -0.000040655 0.000005476 -0.000165028 2 6 -0.000078754 -0.000139034 0.000129756 3 6 -0.000022555 -0.000015453 0.000030418 4 6 0.000084081 0.000228017 0.000003092 5 6 0.000015230 -0.000156412 0.000023763 6 6 -0.000070813 0.000105302 0.000165356 7 6 0.000137997 -0.000075475 0.000008861 8 1 -0.000045370 0.000065745 0.000005045 9 1 0.000017086 0.000025914 0.000004776 10 1 -0.000077011 -0.000015605 -0.000042273 11 1 0.000036651 -0.000047017 -0.000088760 12 8 -0.000034638 0.000000135 -0.000047511 13 1 0.000026821 -0.000068074 0.000002847 14 1 -0.000069809 0.000001933 0.000011970 15 1 -0.000019275 0.000034583 -0.000010575 16 1 0.000019346 -0.000037524 -0.000064264 17 1 0.000036488 -0.000026346 -0.000025614 18 1 0.000020595 0.000076220 -0.000009474 19 1 -0.000013576 0.000040823 0.000027405 20 1 0.000078162 -0.000003208 0.000040211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228017 RMS 0.000069895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087207 RMS 0.000031495 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.24D-06 DEPred=-5.22D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 7.1352D-01 1.5922D-01 Trust test= 1.00D+00 RLast= 5.31D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00251 0.00300 0.00510 0.00573 0.01629 Eigenvalues --- 0.02157 0.03415 0.03569 0.04101 0.04253 Eigenvalues --- 0.04571 0.04795 0.04992 0.05499 0.05521 Eigenvalues --- 0.05572 0.05961 0.06625 0.07149 0.08102 Eigenvalues --- 0.08194 0.08332 0.08768 0.09154 0.10529 Eigenvalues --- 0.12154 0.14131 0.15983 0.16036 0.16141 Eigenvalues --- 0.16662 0.19361 0.21276 0.25298 0.27313 Eigenvalues --- 0.27810 0.28056 0.28561 0.28949 0.30037 Eigenvalues --- 0.30129 0.31854 0.31902 0.31917 0.31946 Eigenvalues --- 0.31974 0.31986 0.32041 0.32076 0.32099 Eigenvalues --- 0.32112 0.32590 0.34192 0.99932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.22825709D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51468 -0.69960 0.09736 0.02405 0.06351 Iteration 1 RMS(Cart)= 0.00144659 RMS(Int)= 0.00001027 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89288 0.00005 0.00011 0.00025 0.00037 2.89325 R2 2.92249 -0.00003 -0.00015 0.00035 0.00021 2.92270 R3 2.07241 -0.00005 -0.00016 0.00004 -0.00012 2.07229 R4 2.06718 -0.00009 -0.00026 -0.00000 -0.00026 2.06692 R5 2.89281 0.00000 0.00016 -0.00010 0.00006 2.89287 R6 2.07248 -0.00005 -0.00007 -0.00004 -0.00012 2.07236 R7 2.06702 -0.00007 -0.00029 0.00008 -0.00021 2.06680 R8 2.90945 0.00008 -0.00009 0.00044 0.00035 2.90980 R9 2.07037 -0.00004 -0.00013 0.00005 -0.00007 2.07030 R10 2.06598 -0.00007 -0.00022 0.00004 -0.00018 2.06580 R11 2.87144 0.00001 0.00001 -0.00011 -0.00011 2.87133 R12 2.07391 -0.00007 -0.00032 0.00008 -0.00024 2.07366 R13 2.06076 -0.00006 -0.00014 -0.00003 -0.00017 2.06059 R14 2.88651 -0.00003 0.00000 -0.00020 -0.00020 2.88632 R15 2.28963 -0.00000 -0.00003 0.00002 -0.00001 2.28962 R16 2.88174 0.00002 0.00002 0.00005 0.00006 2.88180 R17 2.07916 -0.00008 -0.00030 -0.00004 -0.00034 2.07882 R18 2.06370 -0.00008 -0.00028 0.00007 -0.00021 2.06350 R19 2.06478 -0.00002 -0.00005 0.00005 0.00000 2.06478 R20 2.06041 -0.00003 -0.00027 0.00026 -0.00002 2.06039 A1 1.96648 0.00002 -0.00033 0.00046 0.00015 1.96663 A2 1.91175 -0.00002 0.00009 -0.00026 -0.00018 1.91156 A3 1.92824 -0.00001 0.00013 -0.00013 -0.00000 1.92824 A4 1.89655 -0.00001 -0.00034 0.00019 -0.00015 1.89640 A5 1.90049 0.00000 0.00034 -0.00024 0.00009 1.90058 A6 1.85684 0.00001 0.00013 -0.00004 0.00009 1.85693 A7 1.94365 -0.00004 -0.00014 0.00002 -0.00011 1.94354 A8 1.91024 0.00001 -0.00007 -0.00017 -0.00024 1.91000 A9 1.91824 0.00002 0.00009 0.00021 0.00029 1.91854 A10 1.91081 -0.00000 0.00012 -0.00035 -0.00023 1.91058 A11 1.92051 0.00003 0.00010 0.00020 0.00030 1.92080 A12 1.85842 -0.00001 -0.00010 0.00009 -0.00001 1.85841 A13 1.94444 0.00005 -0.00012 0.00012 0.00000 1.94444 A14 1.90930 -0.00001 0.00016 -0.00032 -0.00016 1.90914 A15 1.93250 -0.00001 0.00012 0.00007 0.00018 1.93269 A16 1.90231 -0.00002 -0.00038 0.00013 -0.00025 1.90206 A17 1.91362 -0.00001 0.00021 0.00006 0.00027 1.91390 A18 1.85951 0.00000 0.00001 -0.00007 -0.00006 1.85944 A19 1.94864 -0.00007 -0.00109 -0.00048 -0.00156 1.94707 A20 1.90383 0.00001 0.00007 0.00008 0.00015 1.90398 A21 1.95574 -0.00000 -0.00052 0.00025 -0.00027 1.95546 A22 1.87922 0.00005 0.00062 0.00033 0.00095 1.88017 A23 1.89188 0.00003 0.00094 -0.00037 0.00057 1.89245 A24 1.88185 -0.00001 0.00005 0.00022 0.00027 1.88212 A25 2.01434 0.00003 -0.00026 -0.00010 -0.00030 2.01403 A26 2.12828 0.00005 0.00000 0.00040 0.00047 2.12874 A27 2.14051 -0.00008 0.00006 -0.00030 -0.00018 2.14033 A28 1.91208 -0.00000 -0.00066 0.00003 -0.00063 1.91145 A29 1.96925 -0.00002 -0.00057 0.00018 -0.00039 1.96887 A30 1.86476 0.00004 0.00009 0.00050 0.00060 1.86535 A31 1.96707 -0.00000 0.00048 -0.00065 -0.00017 1.96690 A32 1.83894 0.00002 0.00103 -0.00014 0.00091 1.83985 A33 1.90431 -0.00002 -0.00030 0.00012 -0.00018 1.90413 A34 1.93565 0.00003 0.00034 0.00009 0.00043 1.93608 A35 1.92671 -0.00002 0.00023 -0.00053 -0.00030 1.92641 A36 1.94222 0.00008 0.00026 0.00026 0.00053 1.94274 A37 1.89022 -0.00001 -0.00022 0.00016 -0.00006 1.89017 A38 1.87197 -0.00003 0.00003 0.00009 0.00012 1.87209 A39 1.89522 -0.00005 -0.00068 -0.00006 -0.00074 1.89448 D1 -0.98297 0.00003 -0.00021 0.00132 0.00110 -0.98187 D2 1.13222 0.00001 -0.00020 0.00078 0.00058 1.13280 D3 -3.11584 0.00001 -0.00030 0.00091 0.00061 -3.11523 D4 1.13025 0.00002 -0.00080 0.00168 0.00088 1.13113 D5 -3.03775 -0.00001 -0.00078 0.00114 0.00036 -3.03738 D6 -1.00262 -0.00000 -0.00089 0.00127 0.00039 -1.00223 D7 -3.11301 0.00001 -0.00052 0.00140 0.00088 -3.11213 D8 -0.99782 -0.00001 -0.00050 0.00086 0.00036 -0.99747 D9 1.03731 -0.00001 -0.00060 0.00098 0.00038 1.03769 D10 0.92126 0.00001 0.00091 -0.00089 0.00002 0.92128 D11 3.12801 -0.00001 0.00060 -0.00159 -0.00099 3.12701 D12 -1.06245 -0.00003 -0.00004 -0.00101 -0.00104 -1.06350 D13 -1.20061 0.00002 0.00125 -0.00099 0.00026 -1.20035 D14 1.00614 0.00000 0.00094 -0.00169 -0.00075 1.00539 D15 3.09886 -0.00002 0.00030 -0.00110 -0.00081 3.09806 D16 3.06689 0.00002 0.00110 -0.00091 0.00019 3.06707 D17 -1.00955 -0.00000 0.00079 -0.00161 -0.00082 -1.01037 D18 1.08318 -0.00002 0.00015 -0.00103 -0.00088 1.08230 D19 0.96022 -0.00001 0.00059 -0.00032 0.00027 0.96049 D20 -1.14419 -0.00001 0.00104 -0.00036 0.00069 -1.14350 D21 3.09479 0.00001 0.00086 -0.00011 0.00075 3.09554 D22 -1.15463 0.00001 0.00068 0.00011 0.00080 -1.15384 D23 3.02414 0.00001 0.00113 0.00008 0.00121 3.02536 D24 0.97994 0.00002 0.00095 0.00032 0.00128 0.98121 D25 3.09178 0.00001 0.00067 0.00009 0.00077 3.09254 D26 0.98737 0.00000 0.00112 0.00006 0.00118 0.98855 D27 -1.05684 0.00002 0.00094 0.00030 0.00125 -1.05559 D28 -0.90797 -0.00002 -0.00134 -0.00100 -0.00234 -0.91031 D29 1.16677 0.00000 -0.00119 -0.00083 -0.00203 1.16474 D30 -3.03402 -0.00001 -0.00140 -0.00035 -0.00175 -3.03578 D31 1.20054 -0.00002 -0.00147 -0.00123 -0.00270 1.19784 D32 -3.00791 0.00001 -0.00132 -0.00107 -0.00239 -3.01030 D33 -0.92551 -0.00001 -0.00153 -0.00058 -0.00212 -0.92763 D34 -3.05338 -0.00003 -0.00156 -0.00121 -0.00277 -3.05615 D35 -0.97865 -0.00000 -0.00141 -0.00105 -0.00245 -0.98110 D36 1.10375 -0.00002 -0.00162 -0.00056 -0.00218 1.10157 D37 0.89957 0.00002 0.00238 0.00131 0.00369 0.90326 D38 -2.23008 0.00001 0.00377 0.00095 0.00472 -2.22536 D39 -1.18974 0.00003 0.00254 0.00128 0.00382 -1.18592 D40 1.96380 0.00001 0.00393 0.00092 0.00485 1.96865 D41 3.06206 -0.00000 0.00166 0.00104 0.00270 3.06476 D42 -0.06759 -0.00002 0.00305 0.00068 0.00373 -0.06386 D43 -0.89138 -0.00005 -0.00230 -0.00043 -0.00273 -0.89410 D44 -3.09937 -0.00002 -0.00139 -0.00020 -0.00159 -3.10096 D45 1.10897 0.00000 -0.00195 0.00010 -0.00186 1.10711 D46 2.23818 -0.00003 -0.00369 -0.00006 -0.00375 2.23442 D47 0.03019 0.00000 -0.00279 0.00016 -0.00262 0.02756 D48 -2.04466 0.00002 -0.00335 0.00046 -0.00289 -2.04755 D49 -1.07402 0.00002 -0.00033 -0.00064 -0.00097 -1.07499 D50 1.02109 0.00002 -0.00024 -0.00072 -0.00096 1.02013 D51 3.12679 -0.00002 -0.00077 -0.00098 -0.00175 3.12504 D52 1.10302 -0.00000 -0.00129 -0.00097 -0.00227 1.10076 D53 -3.08505 -0.00001 -0.00120 -0.00106 -0.00226 -3.08731 D54 -0.97935 -0.00004 -0.00173 -0.00132 -0.00305 -0.98239 D55 3.13936 0.00000 0.00010 -0.00146 -0.00136 3.13800 D56 -1.04872 0.00000 0.00019 -0.00154 -0.00135 -1.05007 D57 1.05699 -0.00003 -0.00034 -0.00180 -0.00214 1.05485 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.010483 0.001800 NO RMS Displacement 0.001447 0.001200 NO Predicted change in Energy=-5.430322D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001901 -0.008981 0.008369 2 6 0 -0.000699 -0.019726 1.539370 3 6 0 1.423565 0.014474 2.099530 4 6 0 2.215453 1.214714 1.548779 5 6 0 2.162474 1.269615 0.031255 6 6 0 0.763567 1.202569 -0.578200 7 6 0 0.785341 1.205278 -2.103027 8 1 0 1.296220 0.320053 -2.487406 9 1 0 -0.233377 1.212039 -2.498022 10 1 0 1.313214 2.077174 -2.490236 11 1 0 0.246653 2.106714 -0.223998 12 8 0 3.165983 1.347071 -0.643271 13 1 0 1.773249 2.142885 1.932313 14 1 0 3.261262 1.190889 1.856561 15 1 0 1.943626 -0.910601 1.827480 16 1 0 1.408988 0.053553 3.191907 17 1 0 -0.559921 0.848013 1.909413 18 1 0 -0.526296 -0.906448 1.904969 19 1 0 0.467293 -0.929547 -0.363807 20 1 0 -1.022081 -0.003506 -0.376025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531041 0.000000 3 C 2.528761 1.530842 0.000000 4 C 2.961436 2.536781 1.539801 0.000000 5 C 2.510658 2.935323 2.529649 1.519440 0.000000 6 C 1.546625 2.561680 3.002899 2.575298 1.527374 7 C 2.558553 3.922441 4.414389 3.921861 2.540826 8 H 2.830621 4.244098 4.598867 4.235114 2.827670 9 H 2.797899 4.227519 5.031611 4.730050 3.484345 10 H 3.509218 4.728750 5.033176 4.227471 2.780524 11 H 2.142444 2.773517 3.340864 2.795456 2.106242 12 O 3.503558 4.081657 3.512092 2.392929 1.211617 13 H 3.386704 2.824568 2.163417 1.097335 2.127938 14 H 3.934328 3.493793 2.195476 1.090419 2.131965 15 H 2.809338 2.158023 1.095554 2.160678 2.833313 16 H 3.481195 2.173353 1.093173 2.167614 3.469332 17 H 2.159642 1.096646 2.159896 2.822628 3.334165 18 H 2.163685 1.093705 2.165158 3.484736 3.933895 19 H 1.096607 2.160757 2.806005 3.363317 2.804644 20 H 1.093768 2.170765 3.479926 3.958605 3.453708 6 7 8 9 10 6 C 0.000000 7 C 1.524985 0.000000 8 H 2.169705 1.091956 0.000000 9 H 2.163263 1.092636 1.770711 0.000000 10 H 2.173230 1.090314 1.757206 1.772135 0.000000 11 H 1.100063 2.152562 3.068674 2.490393 2.504847 12 O 2.407637 2.796149 2.819860 3.874788 2.716078 13 H 2.864669 4.258996 4.804601 4.951858 4.446897 14 H 3.488076 4.669982 4.846627 5.583489 4.845104 15 H 3.412524 4.611665 4.533419 5.287241 5.288374 16 H 3.993808 5.454515 5.686680 6.034463 6.032492 17 H 2.839991 4.247004 4.801668 4.434482 4.937245 18 H 3.503972 4.716334 4.911091 4.894907 5.621710 19 H 2.163252 2.771916 2.599671 3.103579 3.778578 20 H 2.164262 2.776772 3.152322 2.569528 3.775277 11 12 13 14 15 11 H 0.000000 12 O 3.045543 0.000000 13 H 2.642250 3.034248 0.000000 14 H 3.775623 2.506518 1.768111 0.000000 15 H 4.023987 3.563124 3.060032 2.480579 0.000000 16 H 4.151494 4.412347 2.466692 2.551000 1.754163 17 H 2.605060 4.543965 2.668502 3.836900 3.060586 18 H 3.769496 5.020438 3.819305 4.329753 2.471141 19 H 3.047477 3.541753 4.051855 4.151210 2.642283 20 H 2.466947 4.408555 4.212991 4.975746 3.804428 16 17 18 19 20 16 H 0.000000 17 H 2.480436 0.000000 18 H 2.514584 1.754789 0.000000 19 H 3.807410 3.063074 2.476913 0.000000 20 H 4.317811 2.482318 2.502806 1.753835 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 0.161761 -1.466536 -0.279002 2 6 0 1.616475 -1.149627 0.078018 3 6 0 1.976936 0.294080 -0.281506 4 6 0 1.008011 1.295235 0.374131 5 6 0 -0.440832 0.944080 0.080462 6 6 0 -0.841083 -0.497187 0.389363 7 6 0 -2.289708 -0.797684 0.019541 8 1 0 -2.447713 -0.692124 -1.055753 9 1 0 -2.551468 -1.819064 0.306106 10 1 0 -2.976031 -0.111429 0.516330 11 1 0 -0.716643 -0.608588 1.476673 12 8 0 -1.216248 1.753052 -0.380309 13 1 0 1.144686 1.266708 1.462548 14 1 0 1.189140 2.317740 0.041431 15 1 0 1.936251 0.418968 -1.369158 16 1 0 3.002380 0.523501 0.019917 17 1 0 1.771545 -1.308459 1.151963 18 1 0 2.286476 -1.843109 -0.438093 19 1 0 0.030977 -1.411764 -1.366404 20 1 0 -0.088974 -2.490954 0.010876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8645763 1.9910406 1.2882009 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.6997605516 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.53D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199217/Gau-1654176.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000105 -0.000036 0.000367 Ang= -0.04 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) = -349.314620471 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0045 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 -0.000002864 0.000013777 -0.000036043 2 6 -0.000004498 0.000010076 0.000026318 3 6 -0.000026238 -0.000021615 -0.000006613 4 6 0.000031478 0.000061502 -0.000014386 5 6 0.000021341 -0.000021984 0.000017259 6 6 -0.000022831 -0.000038731 0.000042185 7 6 0.000011921 -0.000015910 -0.000029953 8 1 -0.000007567 0.000021095 0.000015325 9 1 -0.000004431 0.000003178 0.000000767 10 1 -0.000020027 -0.000008748 0.000002907 11 1 0.000006257 -0.000004239 -0.000010314 12 8 0.000002567 0.000000138 -0.000003407 13 1 -0.000005327 -0.000023302 0.000004074 14 1 -0.000009448 -0.000001455 -0.000002547 15 1 0.000007220 0.000009347 -0.000002225 16 1 0.000007807 -0.000006410 -0.000006425 17 1 0.000004452 -0.000002360 -0.000000784 18 1 0.000008625 0.000008632 -0.000010388 19 1 0.000000347 0.000017651 0.000003287 20 1 0.000001216 -0.000000641 0.000010963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061502 RMS 0.000017300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043700 RMS 0.000008272 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.90D-07 DEPred=-5.43D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.57D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00251 0.00285 0.00458 0.00546 0.01639 Eigenvalues --- 0.02158 0.03416 0.03618 0.04053 0.04248 Eigenvalues --- 0.04591 0.04796 0.04913 0.05341 0.05520 Eigenvalues --- 0.05555 0.05968 0.06445 0.07150 0.08102 Eigenvalues --- 0.08201 0.08339 0.08799 0.09015 0.10503 Eigenvalues --- 0.12135 0.14113 0.15755 0.16046 0.16076 Eigenvalues --- 0.16512 0.19387 0.21233 0.25109 0.26916 Eigenvalues --- 0.27821 0.28062 0.28648 0.28892 0.30041 Eigenvalues --- 0.30416 0.31805 0.31904 0.31917 0.31937 Eigenvalues --- 0.31979 0.31988 0.32032 0.32063 0.32086 Eigenvalues --- 0.32153 0.32706 0.32967 0.99936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.42669325D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38059 -0.33268 -0.13951 0.10761 -0.00496 RFO-DIIS coefs: -0.01105 Iteration 1 RMS(Cart)= 0.00059123 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89325 -0.00000 0.00015 -0.00010 0.00006 2.89331 R2 2.92270 -0.00004 -0.00011 0.00000 -0.00011 2.92259 R3 2.07229 -0.00002 -0.00008 0.00003 -0.00005 2.07223 R4 2.06692 -0.00000 -0.00023 0.00021 -0.00002 2.06690 R5 2.89287 -0.00001 0.00010 -0.00013 -0.00004 2.89283 R6 2.07236 -0.00000 -0.00008 0.00006 -0.00001 2.07235 R7 2.06680 -0.00001 -0.00027 0.00022 -0.00005 2.06675 R8 2.90980 0.00002 0.00000 0.00009 0.00009 2.90989 R9 2.07030 -0.00000 -0.00007 0.00006 -0.00001 2.07029 R10 2.06580 -0.00001 -0.00021 0.00019 -0.00002 2.06578 R11 2.87133 -0.00001 -0.00002 -0.00006 -0.00008 2.87125 R12 2.07366 -0.00002 -0.00017 0.00010 -0.00007 2.07360 R13 2.06059 -0.00001 -0.00015 0.00011 -0.00004 2.06056 R14 2.88632 0.00002 0.00008 0.00000 0.00008 2.88640 R15 2.28962 0.00000 -0.00001 0.00002 0.00000 2.28963 R16 2.88180 0.00001 0.00006 -0.00000 0.00006 2.88186 R17 2.07882 -0.00001 -0.00018 0.00012 -0.00006 2.07876 R18 2.06350 -0.00003 -0.00017 0.00007 -0.00009 2.06340 R19 2.06478 0.00000 -0.00003 0.00006 0.00002 2.06481 R20 2.06039 -0.00002 -0.00016 0.00013 -0.00003 2.06036 A1 1.96663 0.00000 -0.00001 0.00005 0.00005 1.96668 A2 1.91156 0.00000 -0.00001 -0.00002 -0.00003 1.91153 A3 1.92824 -0.00000 0.00009 -0.00012 -0.00004 1.92820 A4 1.89640 -0.00001 -0.00002 -0.00012 -0.00013 1.89627 A5 1.90058 0.00001 -0.00007 0.00016 0.00009 1.90067 A6 1.85693 0.00000 0.00002 0.00005 0.00007 1.85699 A7 1.94354 -0.00000 -0.00004 -0.00002 -0.00006 1.94348 A8 1.91000 0.00000 -0.00004 0.00008 0.00003 1.91003 A9 1.91854 -0.00001 -0.00001 -0.00007 -0.00008 1.91845 A10 1.91058 -0.00000 0.00002 -0.00001 0.00001 1.91060 A11 1.92080 0.00000 0.00011 -0.00007 0.00004 1.92085 A12 1.85841 0.00000 -0.00003 0.00009 0.00006 1.85847 A13 1.94444 0.00001 -0.00005 -0.00004 -0.00009 1.94435 A14 1.90914 0.00001 0.00004 0.00003 0.00008 1.90921 A15 1.93269 -0.00000 0.00021 -0.00015 0.00006 1.93275 A16 1.90206 -0.00001 -0.00010 0.00000 -0.00009 1.90196 A17 1.91390 -0.00000 -0.00003 0.00010 0.00007 1.91396 A18 1.85944 -0.00000 -0.00007 0.00006 -0.00002 1.85943 A19 1.94707 -0.00002 -0.00059 0.00013 -0.00045 1.94662 A20 1.90398 -0.00001 0.00010 -0.00019 -0.00010 1.90388 A21 1.95546 0.00000 -0.00006 0.00006 -0.00000 1.95546 A22 1.88017 0.00002 0.00024 0.00006 0.00030 1.88047 A23 1.89245 0.00000 0.00032 -0.00019 0.00013 1.89258 A24 1.88212 0.00000 0.00003 0.00012 0.00015 1.88228 A25 2.01403 -0.00000 0.00009 -0.00018 -0.00009 2.01394 A26 2.12874 0.00000 0.00004 0.00006 0.00008 2.12882 A27 2.14033 0.00000 -0.00009 0.00012 0.00001 2.14034 A28 1.91145 0.00001 -0.00006 0.00014 0.00009 1.91154 A29 1.96887 -0.00001 -0.00029 0.00017 -0.00012 1.96875 A30 1.86535 0.00000 0.00026 -0.00019 0.00006 1.86542 A31 1.96690 0.00001 0.00005 -0.00003 0.00002 1.96692 A32 1.83985 -0.00000 0.00022 -0.00015 0.00008 1.83992 A33 1.90413 -0.00000 -0.00013 0.00002 -0.00011 1.90402 A34 1.93608 -0.00001 0.00023 -0.00025 -0.00001 1.93606 A35 1.92641 0.00000 -0.00009 0.00005 -0.00004 1.92637 A36 1.94274 0.00000 0.00012 -0.00005 0.00006 1.94281 A37 1.89017 0.00001 -0.00002 0.00010 0.00008 1.89024 A38 1.87209 0.00000 0.00005 0.00000 0.00005 1.87214 A39 1.89448 -0.00001 -0.00030 0.00016 -0.00014 1.89434 D1 -0.98187 0.00000 0.00025 0.00008 0.00033 -0.98154 D2 1.13280 0.00001 0.00022 0.00011 0.00033 1.13313 D3 -3.11523 0.00001 0.00015 0.00022 0.00037 -3.11486 D4 1.13113 -0.00000 0.00022 -0.00005 0.00017 1.13131 D5 -3.03738 -0.00000 0.00019 -0.00002 0.00017 -3.03721 D6 -1.00223 -0.00000 0.00012 0.00009 0.00022 -1.00201 D7 -3.11213 -0.00000 0.00028 -0.00007 0.00021 -3.11192 D8 -0.99747 -0.00000 0.00026 -0.00004 0.00021 -0.99726 D9 1.03769 -0.00000 0.00019 0.00007 0.00025 1.03794 D10 0.92128 -0.00000 -0.00035 -0.00008 -0.00043 0.92084 D11 3.12701 0.00000 -0.00055 0.00012 -0.00043 3.12658 D12 -1.06350 -0.00001 -0.00072 0.00012 -0.00060 -1.06410 D13 -1.20035 -0.00000 -0.00032 -0.00001 -0.00033 -1.20068 D14 1.00539 0.00000 -0.00052 0.00019 -0.00033 1.00506 D15 3.09806 -0.00000 -0.00069 0.00019 -0.00050 3.09756 D16 3.06707 -0.00000 -0.00030 -0.00009 -0.00039 3.06669 D17 -1.01037 0.00000 -0.00049 0.00011 -0.00039 -1.01076 D18 1.08230 -0.00001 -0.00066 0.00011 -0.00055 1.08175 D19 0.96049 0.00001 0.00049 -0.00001 0.00047 0.96096 D20 -1.14350 0.00001 0.00062 -0.00002 0.00060 -1.14290 D21 3.09554 0.00001 0.00056 -0.00002 0.00054 3.09608 D22 -1.15384 0.00000 0.00056 -0.00010 0.00046 -1.15337 D23 3.02536 0.00000 0.00068 -0.00010 0.00059 3.02594 D24 0.98121 0.00000 0.00063 -0.00010 0.00053 0.98174 D25 3.09254 -0.00000 0.00052 -0.00016 0.00036 3.09290 D26 0.98855 -0.00000 0.00064 -0.00016 0.00048 0.98903 D27 -1.05559 -0.00000 0.00059 -0.00017 0.00042 -1.05517 D28 -0.91031 -0.00001 -0.00088 -0.00011 -0.00098 -0.91129 D29 1.16474 -0.00000 -0.00088 -0.00007 -0.00095 1.16379 D30 -3.03578 -0.00001 -0.00082 -0.00000 -0.00082 -3.03660 D31 1.19784 -0.00000 -0.00092 -0.00008 -0.00101 1.19683 D32 -3.01030 0.00000 -0.00093 -0.00005 -0.00097 -3.01127 D33 -0.92763 0.00000 -0.00086 0.00002 -0.00085 -0.92848 D34 -3.05615 -0.00001 -0.00108 0.00004 -0.00104 -3.05719 D35 -0.98110 -0.00000 -0.00109 0.00008 -0.00101 -0.98211 D36 1.10157 -0.00000 -0.00102 0.00014 -0.00088 1.10069 D37 0.90326 0.00000 0.00088 -0.00007 0.00081 0.90407 D38 -2.22536 -0.00000 0.00105 -0.00004 0.00101 -2.22435 D39 -1.18592 0.00001 0.00096 0.00005 0.00101 -1.18491 D40 1.96865 0.00001 0.00113 0.00008 0.00121 1.96986 D41 3.06476 -0.00000 0.00063 -0.00003 0.00060 3.06536 D42 -0.06386 -0.00001 0.00080 0.00000 0.00080 -0.06306 D43 -0.89410 -0.00001 -0.00041 0.00017 -0.00024 -0.89434 D44 -3.10096 -0.00000 -0.00002 -0.00014 -0.00016 -3.10112 D45 1.10711 -0.00000 -0.00002 -0.00006 -0.00008 1.10703 D46 2.23442 -0.00000 -0.00057 0.00014 -0.00043 2.23399 D47 0.02756 0.00000 -0.00018 -0.00018 -0.00036 0.02720 D48 -2.04755 0.00000 -0.00019 -0.00010 -0.00028 -2.04783 D49 -1.07499 -0.00001 -0.00099 -0.00041 -0.00140 -1.07639 D50 1.02013 -0.00000 -0.00092 -0.00041 -0.00133 1.01879 D51 3.12504 -0.00001 -0.00128 -0.00021 -0.00149 3.12355 D52 1.10076 -0.00000 -0.00126 -0.00010 -0.00136 1.09940 D53 -3.08731 0.00000 -0.00119 -0.00011 -0.00130 -3.08861 D54 -0.98239 -0.00000 -0.00155 0.00010 -0.00146 -0.98385 D55 3.13800 -0.00000 -0.00104 -0.00029 -0.00133 3.13667 D56 -1.05007 -0.00000 -0.00097 -0.00029 -0.00126 -1.05133 D57 1.05485 -0.00000 -0.00133 -0.00009 -0.00142 1.05342 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002605 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-7.046203D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001614 -0.008606 0.008433 2 6 0 -0.000675 -0.019605 1.539462 3 6 0 1.423723 0.014326 2.099243 4 6 0 2.215315 1.215013 1.548911 5 6 0 2.162593 1.269432 0.031404 6 6 0 0.763666 1.202627 -0.578139 7 6 0 0.785506 1.205041 -2.102997 8 1 0 1.297359 0.320336 -2.487136 9 1 0 -0.233228 1.210660 -2.498004 10 1 0 1.312329 2.077454 -2.490424 11 1 0 0.246936 2.106964 -0.224256 12 8 0 3.166194 1.346139 -0.643076 13 1 0 1.772469 2.142861 1.932388 14 1 0 3.261018 1.191571 1.857014 15 1 0 1.943862 -0.910474 1.826422 16 1 0 1.409510 0.052676 3.191639 17 1 0 -0.559705 0.848125 1.909797 18 1 0 -0.526271 -0.906349 1.904926 19 1 0 0.466650 -0.929236 -0.363948 20 1 0 -1.022449 -0.002724 -0.375705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531071 0.000000 3 C 2.528717 1.530822 0.000000 4 C 2.961552 2.536727 1.539849 0.000000 5 C 2.510725 2.935232 2.529265 1.519398 0.000000 6 C 1.546568 2.561699 3.002684 2.575224 1.527417 7 C 2.558429 3.922416 4.414062 3.921847 2.540901 8 H 2.831081 4.244284 4.598313 4.234710 2.827093 9 H 2.797139 4.227147 5.031042 4.730001 3.484439 10 H 3.509117 4.728808 5.033285 4.227933 2.781270 11 H 2.142419 2.773862 3.341049 2.795391 2.106315 12 O 3.503479 4.081395 3.511445 2.392942 1.211619 13 H 3.386198 2.823949 2.163359 1.097300 2.128102 14 H 3.934640 3.493770 2.195503 1.090400 2.132007 15 H 2.809053 2.158059 1.095551 2.160647 2.832301 16 H 3.481197 2.173370 1.093162 2.167696 3.469109 17 H 2.159688 1.096640 2.159884 2.822336 3.334182 18 H 2.163630 1.093678 2.165151 3.484713 3.933714 19 H 1.096579 2.160739 2.805995 3.363728 2.804758 20 H 1.093756 2.170754 3.479859 3.958554 3.453783 6 7 8 9 10 6 C 0.000000 7 C 1.525016 0.000000 8 H 2.169685 1.091906 0.000000 9 H 2.163272 1.092649 1.770731 0.000000 10 H 2.173290 1.090296 1.757184 1.772042 0.000000 11 H 1.100031 2.152484 3.068558 2.490753 2.504286 12 O 2.407686 2.796239 2.818754 3.874943 2.717413 13 H 2.864344 4.258865 4.804115 4.951787 4.447165 14 H 3.488102 4.670121 4.846302 5.583575 4.845864 15 H 3.411740 4.610589 4.532068 5.285792 5.287884 16 H 3.993836 5.454402 5.686186 6.034199 6.032828 17 H 2.840213 4.247293 4.802111 4.434719 4.937379 18 H 3.503902 4.716161 4.911272 4.894221 5.621622 19 H 2.163085 2.771479 2.599891 3.102125 3.778526 20 H 2.164268 2.776857 3.153414 2.568915 3.774966 11 12 13 14 15 11 H 0.000000 12 O 3.045707 0.000000 13 H 2.641903 3.034839 0.000000 14 H 3.775489 2.506658 1.768167 0.000000 15 H 4.023651 3.561576 3.059977 2.480812 0.000000 16 H 4.152110 4.411805 2.467047 2.550762 1.754140 17 H 2.605672 4.543952 2.667561 3.836491 3.060632 18 H 3.769791 5.019992 3.818722 4.329795 2.471384 19 H 3.047342 3.541579 4.051679 4.151986 2.642012 20 H 2.466791 4.408588 4.212172 4.975889 3.804258 16 17 18 19 20 16 H 0.000000 17 H 2.480659 0.000000 18 H 2.514480 1.754799 0.000000 19 H 3.807275 3.063060 2.476733 0.000000 20 H 4.317805 2.482256 2.502800 1.753847 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 0.161468 -1.466649 -0.278764 2 6 0 1.616330 -1.149777 0.077814 3 6 0 1.976636 0.293909 -0.281858 4 6 0 1.008207 1.295020 0.374691 5 6 0 -0.440583 0.944187 0.080595 6 6 0 -0.841132 -0.497047 0.389472 7 6 0 -2.289784 -0.797334 0.019461 8 1 0 -2.447936 -0.690433 -1.055629 9 1 0 -2.551309 -1.819120 0.304837 10 1 0 -2.976208 -0.111937 0.517256 11 1 0 -0.716962 -0.608507 1.476774 12 8 0 -1.215694 1.753197 -0.380629 13 1 0 1.145116 1.265560 1.463018 14 1 0 1.189628 2.317659 0.042623 15 1 0 1.935020 0.419008 -1.369447 16 1 0 3.002337 0.523251 0.018708 17 1 0 1.771759 -1.308597 1.151703 18 1 0 2.286064 -1.843281 -0.438556 19 1 0 0.030432 -1.412047 -1.366116 20 1 0 -0.089231 -2.490980 0.011405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8644015 1.9912404 1.2883281 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.7054929299 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.53D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199217/Gau-1654176.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000033 -0.000019 0.000075 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) = -349.314620528 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0045 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 0.000004489 0.000007634 -0.000000585 2 6 0.000008232 0.000005844 -0.000002549 3 6 -0.000008374 -0.000009689 0.000002173 4 6 0.000009536 0.000014695 -0.000006596 5 6 0.000005443 0.000002946 -0.000000635 6 6 -0.000013521 -0.000018520 -0.000000980 7 6 -0.000009517 0.000001124 -0.000011661 8 1 0.000001006 -0.000001169 0.000002049 9 1 0.000000866 -0.000001121 0.000004451 10 1 -0.000001534 -0.000001357 0.000002554 11 1 0.000002934 0.000008651 0.000006918 12 8 -0.000004736 -0.000000696 -0.000000609 13 1 -0.000002600 -0.000004269 0.000000946 14 1 0.000001525 -0.000000509 -0.000002982 15 1 0.000001418 0.000000488 0.000000842 16 1 0.000005585 0.000002137 0.000000313 17 1 0.000003250 -0.000001500 0.000002026 18 1 -0.000000488 -0.000002472 0.000000783 19 1 -0.000002433 -0.000003568 0.000001595 20 1 -0.000001080 0.000001352 0.000001948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018520 RMS 0.000005510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008788 RMS 0.000002305 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.74D-08 DEPred=-7.05D-08 R= 8.14D-01 Trust test= 8.14D-01 RLast= 6.00D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00228 0.00258 0.00424 0.00558 0.01638 Eigenvalues --- 0.02158 0.03431 0.03604 0.04077 0.04237 Eigenvalues --- 0.04670 0.04799 0.04905 0.05420 0.05517 Eigenvalues --- 0.05570 0.05974 0.06521 0.07154 0.08100 Eigenvalues --- 0.08179 0.08354 0.08743 0.08966 0.10516 Eigenvalues --- 0.12130 0.14183 0.15898 0.16042 0.16080 Eigenvalues --- 0.16432 0.19455 0.21329 0.24995 0.26321 Eigenvalues --- 0.27818 0.27981 0.28624 0.28890 0.30041 Eigenvalues --- 0.30425 0.31883 0.31904 0.31926 0.31942 Eigenvalues --- 0.31981 0.32008 0.32043 0.32082 0.32109 Eigenvalues --- 0.32196 0.32767 0.33862 0.99970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.08986028D-09. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.12994 -0.11112 -0.02541 0.00659 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011608 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89331 -0.00000 0.00002 -0.00001 0.00000 2.89331 R2 2.92259 -0.00001 -0.00002 -0.00002 -0.00003 2.92256 R3 2.07223 0.00000 -0.00001 0.00001 0.00000 2.07224 R4 2.06690 0.00000 -0.00001 0.00000 -0.00000 2.06690 R5 2.89283 -0.00000 -0.00001 -0.00001 -0.00001 2.89282 R6 2.07235 -0.00000 -0.00000 -0.00000 -0.00001 2.07234 R7 2.06675 0.00000 -0.00001 0.00001 0.00000 2.06676 R8 2.90989 0.00001 0.00002 0.00002 0.00003 2.90993 R9 2.07029 -0.00000 -0.00000 -0.00000 -0.00000 2.07029 R10 2.06578 0.00000 -0.00001 0.00000 -0.00000 2.06577 R11 2.87125 -0.00000 -0.00001 -0.00000 -0.00001 2.87123 R12 2.07360 -0.00000 -0.00001 0.00000 -0.00001 2.07359 R13 2.06056 -0.00000 -0.00001 0.00000 -0.00000 2.06055 R14 2.88640 0.00000 0.00001 0.00000 0.00001 2.88641 R15 2.28963 -0.00000 0.00000 -0.00000 -0.00000 2.28962 R16 2.88186 0.00000 0.00001 0.00000 0.00002 2.88188 R17 2.07876 0.00001 -0.00001 0.00003 0.00002 2.07878 R18 2.06340 0.00000 -0.00002 0.00001 -0.00000 2.06340 R19 2.06481 -0.00000 0.00000 -0.00002 -0.00001 2.06479 R20 2.06036 -0.00000 -0.00000 -0.00000 -0.00001 2.06035 A1 1.96668 -0.00000 0.00002 0.00001 0.00002 1.96671 A2 1.91153 -0.00000 -0.00001 -0.00000 -0.00002 1.91151 A3 1.92820 0.00000 -0.00001 -0.00001 -0.00001 1.92818 A4 1.89627 0.00000 -0.00002 0.00004 0.00002 1.89629 A5 1.90067 -0.00000 0.00001 -0.00003 -0.00002 1.90065 A6 1.85699 -0.00000 0.00001 -0.00001 -0.00000 1.85699 A7 1.94348 0.00000 -0.00002 0.00004 0.00003 1.94350 A8 1.91003 0.00000 -0.00000 0.00000 0.00000 1.91004 A9 1.91845 -0.00000 -0.00000 -0.00002 -0.00003 1.91843 A10 1.91060 -0.00000 -0.00000 -0.00001 -0.00002 1.91058 A11 1.92085 0.00000 0.00001 0.00000 0.00002 1.92086 A12 1.85847 0.00000 0.00001 -0.00001 -0.00000 1.85847 A13 1.94435 -0.00000 -0.00001 -0.00003 -0.00004 1.94431 A14 1.90921 0.00000 0.00000 0.00002 0.00002 1.90924 A15 1.93275 0.00000 0.00001 0.00001 0.00002 1.93277 A16 1.90196 0.00000 -0.00001 0.00003 0.00001 1.90198 A17 1.91396 -0.00000 0.00002 -0.00004 -0.00002 1.91394 A18 1.85943 -0.00000 -0.00001 0.00000 -0.00000 1.85942 A19 1.94662 -0.00000 -0.00007 0.00001 -0.00005 1.94657 A20 1.90388 -0.00000 -0.00001 -0.00005 -0.00005 1.90383 A21 1.95546 0.00000 0.00000 0.00001 0.00001 1.95547 A22 1.88047 0.00000 0.00004 0.00000 0.00005 1.88052 A23 1.89258 -0.00000 0.00002 0.00000 0.00002 1.89260 A24 1.88228 0.00000 0.00002 0.00002 0.00004 1.88231 A25 2.01394 -0.00000 -0.00001 0.00001 -0.00000 2.01394 A26 2.12882 0.00000 0.00002 -0.00001 0.00001 2.12883 A27 2.14034 -0.00000 -0.00001 0.00000 -0.00001 2.14034 A28 1.91154 0.00000 0.00003 0.00001 0.00003 1.91157 A29 1.96875 -0.00000 -0.00002 0.00002 0.00000 1.96875 A30 1.86542 0.00000 0.00002 0.00001 0.00004 1.86545 A31 1.96692 -0.00000 -0.00001 -0.00002 -0.00003 1.96689 A32 1.83992 -0.00000 0.00001 -0.00008 -0.00007 1.83985 A33 1.90402 0.00000 -0.00003 0.00005 0.00002 1.90405 A34 1.93606 -0.00000 0.00000 -0.00003 -0.00003 1.93604 A35 1.92637 -0.00000 -0.00002 0.00002 0.00000 1.92638 A36 1.94281 -0.00000 0.00002 -0.00004 -0.00002 1.94279 A37 1.89024 0.00000 0.00001 0.00002 0.00003 1.89028 A38 1.87214 0.00000 0.00001 -0.00001 -0.00000 1.87214 A39 1.89434 0.00000 -0.00003 0.00004 0.00001 1.89436 D1 -0.98154 -0.00000 0.00007 0.00003 0.00009 -0.98144 D2 1.13313 -0.00000 0.00005 0.00004 0.00009 1.13322 D3 -3.11486 -0.00000 0.00006 0.00002 0.00008 -3.11478 D4 1.13131 0.00000 0.00004 0.00009 0.00013 1.13144 D5 -3.03721 0.00000 0.00003 0.00010 0.00013 -3.03709 D6 -1.00201 0.00000 0.00004 0.00007 0.00011 -1.00190 D7 -3.11192 0.00000 0.00004 0.00007 0.00011 -3.11181 D8 -0.99726 0.00000 0.00003 0.00008 0.00010 -0.99715 D9 1.03794 -0.00000 0.00003 0.00006 0.00009 1.03803 D10 0.92084 -0.00000 -0.00009 -0.00005 -0.00014 0.92070 D11 3.12658 -0.00000 -0.00010 -0.00005 -0.00015 3.12643 D12 -1.06410 0.00000 -0.00013 0.00004 -0.00009 -1.06419 D13 -1.20068 -0.00000 -0.00007 -0.00008 -0.00015 -1.20084 D14 1.00506 -0.00000 -0.00008 -0.00008 -0.00016 1.00490 D15 3.09756 0.00000 -0.00011 0.00000 -0.00011 3.09746 D16 3.06669 -0.00000 -0.00008 -0.00007 -0.00015 3.06653 D17 -1.01076 -0.00000 -0.00009 -0.00007 -0.00016 -1.01092 D18 1.08175 0.00000 -0.00012 0.00001 -0.00011 1.08164 D19 0.96096 0.00000 0.00008 -0.00003 0.00005 0.96101 D20 -1.14290 0.00000 0.00010 -0.00006 0.00004 -1.14287 D21 3.09608 -0.00000 0.00010 -0.00008 0.00002 3.09609 D22 -1.15337 0.00000 0.00009 -0.00005 0.00004 -1.15333 D23 3.02594 -0.00000 0.00011 -0.00008 0.00003 3.02597 D24 0.98174 -0.00000 0.00011 -0.00011 0.00001 0.98175 D25 3.09290 0.00000 0.00007 -0.00003 0.00005 3.09295 D26 0.98903 -0.00000 0.00010 -0.00006 0.00003 0.98907 D27 -1.05517 -0.00000 0.00010 -0.00009 0.00001 -1.05516 D28 -0.91129 -0.00000 -0.00016 0.00002 -0.00014 -0.91143 D29 1.16379 0.00000 -0.00015 -0.00000 -0.00015 1.16364 D30 -3.03660 -0.00000 -0.00013 -0.00000 -0.00013 -3.03673 D31 1.19683 -0.00000 -0.00017 0.00005 -0.00012 1.19671 D32 -3.01127 0.00000 -0.00016 0.00003 -0.00013 -3.01140 D33 -0.92848 0.00000 -0.00015 0.00003 -0.00012 -0.92859 D34 -3.05719 -0.00000 -0.00018 0.00005 -0.00013 -3.05732 D35 -0.98211 -0.00000 -0.00017 0.00003 -0.00014 -0.98225 D36 1.10069 -0.00000 -0.00015 0.00003 -0.00012 1.10056 D37 0.90407 -0.00000 0.00010 0.00000 0.00011 0.90418 D38 -2.22435 -0.00000 0.00012 -0.00000 0.00011 -2.22423 D39 -1.18491 0.00000 0.00013 0.00005 0.00017 -1.18473 D40 1.96986 0.00000 0.00014 0.00005 0.00018 1.97004 D41 3.06536 -0.00000 0.00007 0.00002 0.00009 3.06546 D42 -0.06306 -0.00000 0.00008 0.00002 0.00010 -0.06296 D43 -0.89434 0.00000 -0.00000 0.00002 0.00002 -0.89432 D44 -3.10112 -0.00000 0.00001 -0.00000 0.00001 -3.10111 D45 1.10703 0.00000 0.00004 -0.00000 0.00004 1.10707 D46 2.23399 0.00000 -0.00001 0.00002 0.00001 2.23400 D47 0.02720 0.00000 -0.00000 0.00000 0.00000 0.02721 D48 -2.04783 0.00000 0.00003 0.00000 0.00003 -2.04780 D49 -1.07639 -0.00000 -0.00023 -0.00003 -0.00026 -1.07665 D50 1.01879 -0.00000 -0.00023 -0.00001 -0.00023 1.01856 D51 3.12355 0.00000 -0.00026 0.00004 -0.00023 3.12332 D52 1.09940 0.00000 -0.00022 -0.00001 -0.00023 1.09917 D53 -3.08861 0.00000 -0.00021 0.00001 -0.00021 -3.08881 D54 -0.98385 0.00000 -0.00025 0.00005 -0.00020 -0.98405 D55 3.13667 -0.00000 -0.00023 -0.00009 -0.00032 3.13635 D56 -1.05133 -0.00000 -0.00023 -0.00007 -0.00030 -1.05163 D57 1.05342 -0.00000 -0.00026 -0.00003 -0.00029 1.05314 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-3.709540D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5466 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5308 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0966 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5398 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0932 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5194 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0904 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5274 -DE/DX = 0.0 ! ! R15 R(5,12) 1.2116 -DE/DX = 0.0 ! ! R16 R(6,7) 1.525 -DE/DX = 0.0 ! ! R17 R(6,11) 1.1 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0926 -DE/DX = 0.0 ! ! R20 R(7,10) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6826 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.5225 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.4775 -DE/DX = 0.0 ! ! A4 A(6,1,19) 108.6483 -DE/DX = 0.0 ! ! A5 A(6,1,20) 108.9005 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.3979 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.353 -DE/DX = 0.0 ! ! A8 A(1,2,17) 109.4369 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.9192 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.4693 -DE/DX = 0.0 ! ! A11 A(3,2,18) 110.0564 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.4824 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4031 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.3899 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.7381 -DE/DX = 0.0 ! ! A16 A(4,3,15) 108.9744 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.6621 -DE/DX = 0.0 ! ! A18 A(15,3,16) 106.5373 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5331 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.0845 -DE/DX = 0.0 ! ! A21 A(3,4,14) 112.0398 -DE/DX = 0.0 ! ! A22 A(5,4,13) 107.7431 -DE/DX = 0.0 ! ! A23 A(5,4,14) 108.4366 -DE/DX = 0.0 ! ! A24 A(13,4,14) 107.8465 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.3905 -DE/DX = 0.0 ! ! A26 A(4,5,12) 121.9723 -DE/DX = 0.0 ! ! A27 A(6,5,12) 122.6327 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.523 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.8009 -DE/DX = 0.0 ! ! A30 A(1,6,11) 106.8805 -DE/DX = 0.0 ! ! A31 A(5,6,7) 112.6959 -DE/DX = 0.0 ! ! A32 A(5,6,11) 105.4197 -DE/DX = 0.0 ! ! A33 A(7,6,11) 109.0925 -DE/DX = 0.0 ! ! A34 A(6,7,8) 110.9283 -DE/DX = 0.0 ! ! A35 A(6,7,9) 110.3731 -DE/DX = 0.0 ! ! A36 A(6,7,10) 111.3148 -DE/DX = 0.0 ! ! A37 A(8,7,9) 108.303 -DE/DX = 0.0 ! ! A38 A(8,7,10) 107.2658 -DE/DX = 0.0 ! ! A39 A(9,7,10) 108.5378 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -56.2379 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 64.9236 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -178.4682 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 64.8191 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -174.0194 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -57.4112 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -178.3001 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -57.1385 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 59.4697 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.7604 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 179.14 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -60.9682 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -68.7941 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 57.5856 -DE/DX = 0.0 ! ! D15 D(19,1,6,11) 177.4773 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 175.7082 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -57.9122 -DE/DX = 0.0 ! ! D18 D(20,1,6,11) 61.9796 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.0591 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -65.4836 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 177.3922 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -66.0835 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 173.3738 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 56.2495 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 177.2101 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) 56.6674 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -60.4569 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.2132 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 66.6804 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -173.9842 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 68.5733 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) -172.5331 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) -53.1977 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) -175.1643 -DE/DX = 0.0 ! ! D35 D(16,3,4,13) -56.2707 -DE/DX = 0.0 ! ! D36 D(16,3,4,14) 63.0646 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 51.7996 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -127.4458 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) -67.8901 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) 112.8645 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 175.6322 -DE/DX = 0.0 ! ! D42 D(14,4,5,12) -3.6132 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -51.2419 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) -177.6812 -DE/DX = 0.0 ! ! D45 D(4,5,6,11) 63.428 -DE/DX = 0.0 ! ! D46 D(12,5,6,1) 127.998 -DE/DX = 0.0 ! ! D47 D(12,5,6,7) 1.5587 -DE/DX = 0.0 ! ! D48 D(12,5,6,11) -117.3321 -DE/DX = 0.0 ! ! D49 D(1,6,7,8) -61.6725 -DE/DX = 0.0 ! ! D50 D(1,6,7,9) 58.3725 -DE/DX = 0.0 ! ! D51 D(1,6,7,10) 178.9661 -DE/DX = 0.0 ! ! D52 D(5,6,7,8) 62.9909 -DE/DX = 0.0 ! ! D53 D(5,6,7,9) -176.9641 -DE/DX = 0.0 ! ! D54 D(5,6,7,10) -56.3705 -DE/DX = 0.0 ! ! D55 D(11,6,7,8) 179.7182 -DE/DX = 0.0 ! ! D56 D(11,6,7,9) -60.2368 -DE/DX = 0.0 ! ! D57 D(11,6,7,10) 60.3568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001614 -0.008606 0.008433 2 6 0 -0.000675 -0.019605 1.539462 3 6 0 1.423723 0.014326 2.099243 4 6 0 2.215315 1.215013 1.548911 5 6 0 2.162593 1.269432 0.031404 6 6 0 0.763666 1.202627 -0.578139 7 6 0 0.785506 1.205041 -2.102997 8 1 0 1.297359 0.320336 -2.487136 9 1 0 -0.233228 1.210660 -2.498004 10 1 0 1.312329 2.077454 -2.490424 11 1 0 0.246936 2.106964 -0.224256 12 8 0 3.166194 1.346139 -0.643076 13 1 0 1.772469 2.142861 1.932388 14 1 0 3.261018 1.191571 1.857014 15 1 0 1.943862 -0.910474 1.826422 16 1 0 1.409510 0.052676 3.191639 17 1 0 -0.559705 0.848125 1.909797 18 1 0 -0.526271 -0.906349 1.904926 19 1 0 0.466650 -0.929236 -0.363948 20 1 0 -1.022449 -0.002724 -0.375705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531071 0.000000 3 C 2.528717 1.530822 0.000000 4 C 2.961552 2.536727 1.539849 0.000000 5 C 2.510725 2.935232 2.529265 1.519398 0.000000 6 C 1.546568 2.561699 3.002684 2.575224 1.527417 7 C 2.558429 3.922416 4.414062 3.921847 2.540901 8 H 2.831081 4.244284 4.598313 4.234710 2.827093 9 H 2.797139 4.227147 5.031042 4.730001 3.484439 10 H 3.509117 4.728808 5.033285 4.227933 2.781270 11 H 2.142419 2.773862 3.341049 2.795391 2.106315 12 O 3.503479 4.081395 3.511445 2.392942 1.211619 13 H 3.386198 2.823949 2.163359 1.097300 2.128102 14 H 3.934640 3.493770 2.195503 1.090400 2.132007 15 H 2.809053 2.158059 1.095551 2.160647 2.832301 16 H 3.481197 2.173370 1.093162 2.167696 3.469109 17 H 2.159688 1.096640 2.159884 2.822336 3.334182 18 H 2.163630 1.093678 2.165151 3.484713 3.933714 19 H 1.096579 2.160739 2.805995 3.363728 2.804758 20 H 1.093756 2.170754 3.479859 3.958554 3.453783 6 7 8 9 10 6 C 0.000000 7 C 1.525016 0.000000 8 H 2.169685 1.091906 0.000000 9 H 2.163272 1.092649 1.770731 0.000000 10 H 2.173290 1.090296 1.757184 1.772042 0.000000 11 H 1.100031 2.152484 3.068558 2.490753 2.504286 12 O 2.407686 2.796239 2.818754 3.874943 2.717413 13 H 2.864344 4.258865 4.804115 4.951787 4.447165 14 H 3.488102 4.670121 4.846302 5.583575 4.845864 15 H 3.411740 4.610589 4.532068 5.285792 5.287884 16 H 3.993836 5.454402 5.686186 6.034199 6.032828 17 H 2.840213 4.247293 4.802111 4.434719 4.937379 18 H 3.503902 4.716161 4.911272 4.894221 5.621622 19 H 2.163085 2.771479 2.599891 3.102125 3.778526 20 H 2.164268 2.776857 3.153414 2.568915 3.774966 11 12 13 14 15 11 H 0.000000 12 O 3.045707 0.000000 13 H 2.641903 3.034839 0.000000 14 H 3.775489 2.506658 1.768167 0.000000 15 H 4.023651 3.561576 3.059977 2.480812 0.000000 16 H 4.152110 4.411805 2.467047 2.550762 1.754140 17 H 2.605672 4.543952 2.667561 3.836491 3.060632 18 H 3.769791 5.019992 3.818722 4.329795 2.471384 19 H 3.047342 3.541579 4.051679 4.151986 2.642012 20 H 2.466791 4.408588 4.212172 4.975889 3.804258 16 17 18 19 20 16 H 0.000000 17 H 2.480659 0.000000 18 H 2.514480 1.754799 0.000000 19 H 3.807275 3.063060 2.476733 0.000000 20 H 4.317805 2.482256 2.502800 1.753847 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 0.161468 -1.466649 -0.278764 2 6 0 1.616330 -1.149777 0.077814 3 6 0 1.976636 0.293909 -0.281858 4 6 0 1.008207 1.295020 0.374691 5 6 0 -0.440583 0.944187 0.080595 6 6 0 -0.841132 -0.497047 0.389472 7 6 0 -2.289784 -0.797334 0.019461 8 1 0 -2.447936 -0.690433 -1.055629 9 1 0 -2.551309 -1.819120 0.304837 10 1 0 -2.976208 -0.111937 0.517256 11 1 0 -0.716962 -0.608507 1.476774 12 8 0 -1.215694 1.753197 -0.380629 13 1 0 1.145116 1.265560 1.463018 14 1 0 1.189628 2.317659 0.042623 15 1 0 1.935020 0.419008 -1.369447 16 1 0 3.002337 0.523251 0.018708 17 1 0 1.771759 -1.308597 1.151703 18 1 0 2.286064 -1.843281 -0.438556 19 1 0 0.030432 -1.412047 -1.366116 20 1 0 -0.089231 -2.490980 0.011405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8644015 1.9912404 1.2883281 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11305 -10.25586 -10.18566 -10.18099 -10.17943 Alpha occ. eigenvalues -- -10.17800 -10.17726 -10.15857 -1.04613 -0.84298 Alpha occ. eigenvalues -- -0.78097 -0.73937 -0.68107 -0.61686 -0.59619 Alpha occ. eigenvalues -- -0.53386 -0.48035 -0.47528 -0.45502 -0.44734 Alpha occ. eigenvalues -- -0.43597 -0.41430 -0.39338 -0.38673 -0.38018 Alpha occ. eigenvalues -- -0.36315 -0.35118 -0.33842 -0.33629 -0.32628 Alpha occ. eigenvalues -- -0.24720 Alpha virt. eigenvalues -- -0.02977 0.00611 0.01147 0.01539 0.02232 Alpha virt. eigenvalues -- 0.04086 0.04536 0.04867 0.05638 0.06240 Alpha virt. eigenvalues -- 0.07165 0.07855 0.08581 0.08903 0.09377 Alpha virt. eigenvalues -- 0.09893 0.10361 0.11832 0.13132 0.13213 Alpha virt. eigenvalues -- 0.13436 0.14320 0.15113 0.16078 0.16660 Alpha virt. eigenvalues -- 0.17076 0.17120 0.18004 0.18662 0.19289 Alpha virt. eigenvalues -- 0.19529 0.19919 0.21872 0.22214 0.22465 Alpha virt. eigenvalues -- 0.23106 0.23474 0.24924 0.25982 0.26639 Alpha virt. eigenvalues -- 0.27059 0.27742 0.28554 0.29009 0.29617 Alpha virt. eigenvalues -- 0.31010 0.31811 0.32888 0.33345 0.34645 Alpha virt. eigenvalues -- 0.35218 0.38233 0.39683 0.40411 0.42282 Alpha virt. eigenvalues -- 0.43285 0.44768 0.46744 0.48281 0.49893 Alpha virt. eigenvalues -- 0.50303 0.51116 0.53983 0.54048 0.55446 Alpha virt. eigenvalues -- 0.56113 0.56408 0.57717 0.59694 0.60553 Alpha virt. eigenvalues -- 0.61485 0.61676 0.63931 0.64411 0.64815 Alpha virt. eigenvalues -- 0.65892 0.66269 0.68231 0.68681 0.70261 Alpha virt. eigenvalues -- 0.71251 0.72563 0.72905 0.73448 0.73746 Alpha virt. eigenvalues -- 0.74935 0.76399 0.80407 0.81933 0.82903 Alpha virt. eigenvalues -- 0.85166 0.86714 0.88614 0.89557 0.90572 Alpha virt. eigenvalues -- 0.93369 0.95036 0.98958 1.00109 1.04239 Alpha virt. eigenvalues -- 1.05904 1.07868 1.09848 1.12899 1.13610 Alpha virt. eigenvalues -- 1.15513 1.17835 1.18464 1.21061 1.22290 Alpha virt. eigenvalues -- 1.23416 1.24747 1.25872 1.28139 1.28542 Alpha virt. eigenvalues -- 1.29809 1.30553 1.31890 1.32352 1.34580 Alpha virt. eigenvalues -- 1.36257 1.36941 1.37832 1.38094 1.40376 Alpha virt. eigenvalues -- 1.41323 1.46511 1.48217 1.50745 1.51092 Alpha virt. eigenvalues -- 1.56231 1.61609 1.70468 1.73173 1.73931 Alpha virt. eigenvalues -- 1.76224 1.76729 1.78626 1.81252 1.86235 Alpha virt. eigenvalues -- 1.86845 1.90916 1.93238 1.95746 1.98448 Alpha virt. eigenvalues -- 2.00961 2.03120 2.06818 2.09175 2.14343 Alpha virt. eigenvalues -- 2.18001 2.18314 2.21539 2.22688 2.25114 Alpha virt. eigenvalues -- 2.28081 2.28629 2.31472 2.31802 2.33482 Alpha virt. eigenvalues -- 2.34793 2.37441 2.39368 2.41406 2.44787 Alpha virt. eigenvalues -- 2.46858 2.47943 2.49368 2.53178 2.54878 Alpha virt. eigenvalues -- 2.57258 2.59272 2.62763 2.67277 2.70210 Alpha virt. eigenvalues -- 2.72875 2.73951 2.76780 2.81803 2.81849 Alpha virt. eigenvalues -- 2.83566 2.84508 2.85771 2.89010 2.91454 Alpha virt. eigenvalues -- 2.93352 2.96123 2.99416 3.04513 3.14858 Alpha virt. eigenvalues -- 3.21597 3.27066 3.28027 3.28339 3.30670 Alpha virt. eigenvalues -- 3.33468 3.34906 3.35366 3.39159 3.42027 Alpha virt. eigenvalues -- 3.43486 3.44320 3.47425 3.48417 3.49872 Alpha virt. eigenvalues -- 3.50424 3.54571 3.56303 3.57250 3.58155 Alpha virt. eigenvalues -- 3.59751 3.61421 3.63688 3.65196 3.66227 Alpha virt. eigenvalues -- 3.69060 3.70142 3.71731 3.73022 3.75816 Alpha virt. eigenvalues -- 3.76729 3.79356 3.85773 3.89878 3.92571 Alpha virt. eigenvalues -- 3.96127 4.07816 4.09592 4.21912 4.22383 Alpha virt. eigenvalues -- 4.23432 4.25539 4.27671 4.28656 4.29716 Alpha virt. eigenvalues -- 4.34870 4.43559 4.46073 4.51214 4.55459 Alpha virt. eigenvalues -- 4.59453 5.12103 5.38169 6.01757 6.84166 Alpha virt. eigenvalues -- 6.87179 7.08096 7.24464 7.26480 23.83000 Alpha virt. eigenvalues -- 23.94232 23.96797 24.00483 24.03606 24.04954 Alpha virt. eigenvalues -- 24.12720 50.04200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.418736 -0.018698 0.024392 0.028788 -0.018252 0.117800 2 C -0.018698 5.593972 0.011423 -0.041308 0.139456 0.020910 3 C 0.024392 0.011423 5.277698 0.157782 -0.063684 0.002704 4 C 0.028788 -0.041308 0.157782 5.529474 0.045326 0.027350 5 C -0.018252 0.139456 -0.063684 0.045326 5.155878 0.185064 6 C 0.117800 0.020910 0.002704 0.027350 0.185064 5.022557 7 C 0.007898 -0.109828 0.039531 -0.116726 -0.082830 0.156664 8 H -0.008526 -0.008275 0.001378 -0.000253 -0.019511 -0.044396 9 H -0.031338 0.005662 0.000513 0.000077 0.029404 -0.035109 10 H 0.024478 -0.002285 0.000053 0.002254 -0.020822 -0.030545 11 H -0.055158 -0.023426 0.022717 -0.012202 -0.058893 0.424117 12 O -0.047891 0.008351 -0.024162 -0.063959 0.415091 0.033152 13 H 0.007817 -0.005963 -0.052602 0.427068 -0.062003 0.013254 14 H -0.004252 0.013195 -0.030355 0.462204 -0.057850 -0.015874 15 H -0.004043 -0.063069 0.470770 -0.086999 0.006674 0.010474 16 H 0.015154 -0.029960 0.394396 -0.017533 0.003431 -0.007628 17 H -0.079266 0.461881 -0.052403 -0.014940 0.012217 0.004663 18 H -0.023897 0.408324 -0.033663 0.015458 -0.006581 -0.000271 19 H 0.443035 -0.054103 0.002653 0.007162 -0.006793 -0.059121 20 H 0.405214 -0.009458 0.013109 -0.007391 0.010900 -0.047246 7 8 9 10 11 12 1 C 0.007898 -0.008526 -0.031338 0.024478 -0.055158 -0.047891 2 C -0.109828 -0.008275 0.005662 -0.002285 -0.023426 0.008351 3 C 0.039531 0.001378 0.000513 0.000053 0.022717 -0.024162 4 C -0.116726 -0.000253 0.000077 0.002254 -0.012202 -0.063959 5 C -0.082830 -0.019511 0.029404 -0.020822 -0.058893 0.415091 6 C 0.156664 -0.044396 -0.035109 -0.030545 0.424117 0.033152 7 C 5.415543 0.455178 0.397380 0.410469 0.005246 -0.036421 8 H 0.455178 0.542605 -0.033241 -0.027111 0.007470 -0.003711 9 H 0.397380 -0.033241 0.582827 -0.028109 -0.007356 0.000485 10 H 0.410469 -0.027111 -0.028109 0.542389 -0.006187 -0.002373 11 H 0.005246 0.007470 -0.007356 -0.006187 0.621471 -0.001861 12 O -0.036421 -0.003711 0.000485 -0.002373 -0.001861 8.170890 13 H 0.005587 -0.000034 -0.000003 0.000024 -0.002566 0.001447 14 H -0.003669 0.000025 0.000018 -0.000012 0.000126 0.001148 15 H 0.005927 -0.000071 0.000004 0.000005 -0.000497 0.001146 16 H -0.001253 -0.000003 -0.000001 -0.000003 -0.000076 -0.000767 17 H 0.005631 -0.000002 0.000037 -0.000006 0.000635 -0.000476 18 H -0.001891 0.000027 -0.000038 0.000017 0.000069 0.000135 19 H 0.005952 0.003386 0.000149 -0.000366 0.007786 0.000052 20 H -0.014250 -0.000234 0.004487 -0.000164 -0.008693 -0.000812 13 14 15 16 17 18 1 C 0.007817 -0.004252 -0.004043 0.015154 -0.079266 -0.023897 2 C -0.005963 0.013195 -0.063069 -0.029960 0.461881 0.408324 3 C -0.052602 -0.030355 0.470770 0.394396 -0.052403 -0.033663 4 C 0.427068 0.462204 -0.086999 -0.017533 -0.014940 0.015458 5 C -0.062003 -0.057850 0.006674 0.003431 0.012217 -0.006581 6 C 0.013254 -0.015874 0.010474 -0.007628 0.004663 -0.000271 7 C 0.005587 -0.003669 0.005927 -0.001253 0.005631 -0.001891 8 H -0.000034 0.000025 -0.000071 -0.000003 -0.000002 0.000027 9 H -0.000003 0.000018 0.000004 -0.000001 0.000037 -0.000038 10 H 0.000024 -0.000012 0.000005 -0.000003 -0.000006 0.000017 11 H -0.002566 0.000126 -0.000497 -0.000076 0.000635 0.000069 12 O 0.001447 0.001148 0.001146 -0.000767 -0.000476 0.000135 13 H 0.580016 -0.034229 0.007675 -0.008931 0.000670 -0.000119 14 H -0.034229 0.547486 -0.005308 -0.004577 0.000000 -0.000284 15 H 0.007675 -0.005308 0.583113 -0.038365 0.007482 -0.007177 16 H -0.008931 -0.004577 -0.038365 0.600171 -0.006768 -0.004255 17 H 0.000670 0.000000 0.007482 -0.006768 0.594616 -0.039531 18 H -0.000119 -0.000284 -0.007177 -0.004255 -0.039531 0.595070 19 H -0.000374 -0.000025 0.000386 -0.000084 0.007385 -0.006904 20 H 0.000020 0.000115 0.000023 -0.000469 -0.006555 -0.004918 19 20 1 C 0.443035 0.405214 2 C -0.054103 -0.009458 3 C 0.002653 0.013109 4 C 0.007162 -0.007391 5 C -0.006793 0.010900 6 C -0.059121 -0.047246 7 C 0.005952 -0.014250 8 H 0.003386 -0.000234 9 H 0.000149 0.004487 10 H -0.000366 -0.000164 11 H 0.007786 -0.008693 12 O 0.000052 -0.000812 13 H -0.000374 0.000020 14 H -0.000025 0.000115 15 H 0.000386 0.000023 16 H -0.000084 -0.000469 17 H 0.007385 -0.006555 18 H -0.006904 -0.004918 19 H 0.578075 -0.038578 20 H -0.038578 0.599130 Mulliken charges: 1 1 C -0.201992 2 C -0.296803 3 C -0.162249 4 C -0.341632 5 C 0.393778 6 C 0.221480 7 C -0.544137 8 H 0.135300 9 H 0.114153 10 H 0.138294 11 H 0.087280 12 O -0.449465 13 H 0.123248 14 H 0.132118 15 H 0.111850 16 H 0.107522 17 H 0.104730 18 H 0.110429 19 H 0.110327 20 H 0.105770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014105 2 C -0.081644 3 C 0.057123 4 C -0.086267 5 C 0.393778 6 C 0.308760 7 C -0.156390 12 O -0.449465 Electronic spatial extent (au): = 996.0206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1104 Y= -2.2250 Z= 1.0472 Tot= 3.2406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0063 YY= -54.9261 ZZ= -49.5162 XY= 4.3743 XZ= -1.3277 YZ= 1.7383 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1433 YY= -2.7766 ZZ= 2.6333 XY= 4.3743 XZ= -1.3277 YZ= 1.7383 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1928 YYY= -5.2162 ZZZ= -0.5306 XYY= 7.8378 XXY= -2.1458 XXZ= 1.6914 XZZ= -0.5953 YZZ= 1.6197 YYZ= 3.2813 XYZ= -1.5728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.1116 YYYY= -507.8222 ZZZZ= -120.0160 XXXY= -2.3478 XXXZ= -1.9277 YYYX= 12.2090 YYYZ= 1.3030 ZZZX= 2.4585 ZZZY= -0.9149 XXYY= -214.8398 XXZZ= -144.1867 YYZZ= -104.6883 XXYZ= 3.8790 YYXZ= -6.0830 ZZXY= -1.9039 N-N= 3.907054929299D+02 E-N=-1.593832562191D+03 KE= 3.477526943808D+02 B after Tr= 0.017769 -0.005974 -0.005423 Rot= 0.999978 -0.001962 0.001196 -0.006290 Ang= -0.77 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 O,5,B11,6,A10,1,D9,0 H,4,B12,3,A11,2,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,2,A13,1,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,1,A15,6,D14,0 H,2,B17,1,A16,6,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.53107112 B2=1.53082153 B3=1.53984907 B4=1.51939768 B5=1.5465683 B6=1.5250161 B7=1.09190646 B8=1.09264856 B9=1.09029629 B10=1.10003093 B11=1.21161915 B12=1.09730044 B13=1.09039972 B14=1.09555056 B15=1.09316157 B16=1.09663954 B17=1.09367753 B18=1.09657916 B19=1.093756 A1=111.35303229 A2=111.40305949 A3=111.53308042 A4=112.68258545 A5=112.80089896 A6=110.92832988 A7=110.37313104 A8=111.31478286 A9=106.8804978 A10=122.63270505 A11=109.08449364 A12=112.03975567 A13=109.38988319 A14=110.7381446 A15=109.43686147 A16=109.91919683 A17=109.52252532 A18=110.4774702 D1=55.05914059 D2=-52.21320677 D3=-56.23794386 D4=179.14000662 D5=-61.6724782 D6=58.37248626 D7=178.96611685 D8=-60.96824263 D9=127.99800881 D10=66.68038503 D11=-173.98423858 D12=-65.483615 D13=177.39216631 D14=64.92361305 D15=-178.4682061 D16=64.81907178 D17=-178.30008035 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H12O1\ESSELMAN\14-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H12O (S)-2-methylcyclohexa none\\0,1\C,0.0016141328,-0.0086057871,0.0084325168\C,-0.0006746327,-0 .0196051818,1.539462415\C,1.4237230171,0.0143257544,2.0992432389\C,2.2 153153603,1.2150134473,1.5489108115\C,2.1625932035,1.2694320538,0.0314 035513\C,0.7636661454,1.2026267651,-0.5781388353\C,0.7855059223,1.2050 414828,-2.1029966316\H,1.2973587586,0.3203362374,-2.4871359499\H,-0.23 32276606,1.2106599316,-2.4980044784\H,1.3123287989,2.0774538825,-2.490 4243746\H,0.2469361247,2.1069636473,-0.2242561769\O,3.1661937635,1.346 1394928,-0.6430761289\H,1.7724686849,2.1428605026,1.9323882288\H,3.261 0181811,1.1915706123,1.8570140361\H,1.9438621362,-0.9104742032,1.82642 21214\H,1.4095104074,0.052676093,3.1916394498\H,-0.5597048783,0.848125 0538,1.9097970049\H,-0.5262714617,-0.906349123,1.9049260759\H,0.466650 1182,-0.929235981,-0.363948252\H,-1.0224493373,-0.0027237318,-0.375704 9653\\Version=ES64L-G16RevC.01\State=1-A\HF=-349.3146205\RMSD=4.624e-0 9\RMSF=5.510e-06\Dipole=-1.0529888,-0.1587336,0.7010704\Quadrupole=-3. 1273578,2.0296183,1.0977395,-1.3578581,2.7393527,0.6113003\PG=C01 [X(C 7H12O1)]\\@ The archive entry for this job was punched. WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 40 minutes 53.8 seconds. Elapsed time: 0 days 0 hours 41 minutes 1.8 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 07:29:34 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199217/Gau-1654176.chk" -------------------------------- C7H12O (S)-2-methylcyclohexanone -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0016141328,-0.0086057871,0.0084325168 C,0,-0.0006746327,-0.0196051818,1.539462415 C,0,1.4237230171,0.0143257544,2.0992432389 C,0,2.2153153603,1.2150134473,1.5489108115 C,0,2.1625932035,1.2694320538,0.0314035513 C,0,0.7636661454,1.2026267651,-0.5781388353 C,0,0.7855059223,1.2050414828,-2.1029966316 H,0,1.2973587586,0.3203362374,-2.4871359499 H,0,-0.2332276606,1.2106599316,-2.4980044784 H,0,1.3123287989,2.0774538825,-2.4904243746 H,0,0.2469361247,2.1069636473,-0.2242561769 O,0,3.1661937635,1.3461394928,-0.6430761289 H,0,1.7724686849,2.1428605026,1.9323882288 H,0,3.2610181811,1.1915706123,1.8570140361 H,0,1.9438621362,-0.9104742032,1.8264221214 H,0,1.4095104074,0.052676093,3.1916394498 H,0,-0.5597048783,0.8481250538,1.9097970049 H,0,-0.5262714617,-0.906349123,1.9049260759 H,0,0.4666501182,-0.929235981,-0.363948252 H,0,-1.0224493373,-0.0027237318,-0.3757049653 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5466 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0966 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5308 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0966 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5398 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0932 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5194 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0973 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5274 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.2116 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.525 calculate D2E/DX2 analytically ! ! R17 R(6,11) 1.1 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0919 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(7,10) 1.0903 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.6826 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.5225 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.4775 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 108.6483 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 108.9005 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 106.3979 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.353 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 109.4369 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 109.9192 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 109.4693 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 110.0564 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 106.4824 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4031 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 109.3899 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 110.7381 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 108.9744 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 109.6621 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 106.5373 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.5331 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 109.0845 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 112.0398 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 107.7431 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 108.4366 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 107.8465 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 115.3905 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 121.9723 calculate D2E/DX2 analytically ! ! A27 A(6,5,12) 122.6327 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 109.523 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 112.8009 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 106.8805 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 112.6959 calculate D2E/DX2 analytically ! ! A32 A(5,6,11) 105.4197 calculate D2E/DX2 analytically ! ! A33 A(7,6,11) 109.0925 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 110.9283 calculate D2E/DX2 analytically ! ! A35 A(6,7,9) 110.3731 calculate D2E/DX2 analytically ! ! A36 A(6,7,10) 111.3148 calculate D2E/DX2 analytically ! ! A37 A(8,7,9) 108.303 calculate D2E/DX2 analytically ! ! A38 A(8,7,10) 107.2658 calculate D2E/DX2 analytically ! ! A39 A(9,7,10) 108.5378 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -56.2379 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 64.9236 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -178.4682 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 64.8191 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,17) -174.0194 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) -57.4112 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -178.3001 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,17) -57.1385 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 59.4697 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 52.7604 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 179.14 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -60.9682 calculate D2E/DX2 analytically ! ! D13 D(19,1,6,5) -68.7941 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,7) 57.5856 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,11) 177.4773 calculate D2E/DX2 analytically ! ! D16 D(20,1,6,5) 175.7082 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,7) -57.9122 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,11) 61.9796 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.0591 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -65.4836 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 177.3922 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -66.0835 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,15) 173.3738 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,16) 56.2495 calculate D2E/DX2 analytically ! ! D25 D(18,2,3,4) 177.2101 calculate D2E/DX2 analytically ! ! D26 D(18,2,3,15) 56.6674 calculate D2E/DX2 analytically ! ! D27 D(18,2,3,16) -60.4569 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -52.2132 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 66.6804 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -173.9842 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) 68.5733 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,13) -172.5331 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,14) -53.1977 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,5) -175.1643 calculate D2E/DX2 analytically ! ! D35 D(16,3,4,13) -56.2707 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,14) 63.0646 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 51.7996 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,12) -127.4458 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,6) -67.8901 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,12) 112.8645 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 175.6322 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,12) -3.6132 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) -51.2419 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,7) -177.6812 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,11) 63.428 calculate D2E/DX2 analytically ! ! D46 D(12,5,6,1) 127.998 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,7) 1.5587 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,11) -117.3321 calculate D2E/DX2 analytically ! ! D49 D(1,6,7,8) -61.6725 calculate D2E/DX2 analytically ! ! D50 D(1,6,7,9) 58.3725 calculate D2E/DX2 analytically ! ! D51 D(1,6,7,10) 178.9661 calculate D2E/DX2 analytically ! ! D52 D(5,6,7,8) 62.9909 calculate D2E/DX2 analytically ! ! D53 D(5,6,7,9) -176.9641 calculate D2E/DX2 analytically ! ! D54 D(5,6,7,10) -56.3705 calculate D2E/DX2 analytically ! ! D55 D(11,6,7,8) 179.7182 calculate D2E/DX2 analytically ! ! D56 D(11,6,7,9) -60.2368 calculate D2E/DX2 analytically ! ! D57 D(11,6,7,10) 60.3568 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 0.001614 -0.008606 0.008433 2 6 0 -0.000675 -0.019605 1.539462 3 6 0 1.423723 0.014326 2.099243 4 6 0 2.215315 1.215013 1.548911 5 6 0 2.162593 1.269432 0.031404 6 6 0 0.763666 1.202627 -0.578139 7 6 0 0.785506 1.205041 -2.102997 8 1 0 1.297359 0.320336 -2.487136 9 1 0 -0.233228 1.210660 -2.498004 10 1 0 1.312329 2.077454 -2.490424 11 1 0 0.246936 2.106964 -0.224256 12 8 0 3.166194 1.346139 -0.643076 13 1 0 1.772469 2.142861 1.932388 14 1 0 3.261018 1.191571 1.857014 15 1 0 1.943862 -0.910474 1.826422 16 1 0 1.409510 0.052676 3.191639 17 1 0 -0.559705 0.848125 1.909797 18 1 0 -0.526271 -0.906349 1.904926 19 1 0 0.466650 -0.929236 -0.363948 20 1 0 -1.022449 -0.002724 -0.375705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531071 0.000000 3 C 2.528717 1.530822 0.000000 4 C 2.961552 2.536727 1.539849 0.000000 5 C 2.510725 2.935232 2.529265 1.519398 0.000000 6 C 1.546568 2.561699 3.002684 2.575224 1.527417 7 C 2.558429 3.922416 4.414062 3.921847 2.540901 8 H 2.831081 4.244284 4.598313 4.234710 2.827093 9 H 2.797139 4.227147 5.031042 4.730001 3.484439 10 H 3.509117 4.728808 5.033285 4.227933 2.781270 11 H 2.142419 2.773862 3.341049 2.795391 2.106315 12 O 3.503479 4.081395 3.511445 2.392942 1.211619 13 H 3.386198 2.823949 2.163359 1.097300 2.128102 14 H 3.934640 3.493770 2.195503 1.090400 2.132007 15 H 2.809053 2.158059 1.095551 2.160647 2.832301 16 H 3.481197 2.173370 1.093162 2.167696 3.469109 17 H 2.159688 1.096640 2.159884 2.822336 3.334182 18 H 2.163630 1.093678 2.165151 3.484713 3.933714 19 H 1.096579 2.160739 2.805995 3.363728 2.804758 20 H 1.093756 2.170754 3.479859 3.958554 3.453783 6 7 8 9 10 6 C 0.000000 7 C 1.525016 0.000000 8 H 2.169685 1.091906 0.000000 9 H 2.163272 1.092649 1.770731 0.000000 10 H 2.173290 1.090296 1.757184 1.772042 0.000000 11 H 1.100031 2.152484 3.068558 2.490753 2.504286 12 O 2.407686 2.796239 2.818754 3.874943 2.717413 13 H 2.864344 4.258865 4.804115 4.951787 4.447165 14 H 3.488102 4.670121 4.846302 5.583575 4.845864 15 H 3.411740 4.610589 4.532068 5.285792 5.287884 16 H 3.993836 5.454402 5.686186 6.034199 6.032828 17 H 2.840213 4.247293 4.802111 4.434719 4.937379 18 H 3.503902 4.716161 4.911272 4.894221 5.621622 19 H 2.163085 2.771479 2.599891 3.102125 3.778526 20 H 2.164268 2.776857 3.153414 2.568915 3.774966 11 12 13 14 15 11 H 0.000000 12 O 3.045707 0.000000 13 H 2.641903 3.034839 0.000000 14 H 3.775489 2.506658 1.768167 0.000000 15 H 4.023651 3.561576 3.059977 2.480812 0.000000 16 H 4.152110 4.411805 2.467047 2.550762 1.754140 17 H 2.605672 4.543952 2.667561 3.836491 3.060632 18 H 3.769791 5.019992 3.818722 4.329795 2.471384 19 H 3.047342 3.541579 4.051679 4.151986 2.642012 20 H 2.466791 4.408588 4.212172 4.975889 3.804258 16 17 18 19 20 16 H 0.000000 17 H 2.480659 0.000000 18 H 2.514480 1.754799 0.000000 19 H 3.807275 3.063060 2.476733 0.000000 20 H 4.317805 2.482256 2.502800 1.753847 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 0.161468 -1.466649 -0.278764 2 6 0 1.616330 -1.149777 0.077814 3 6 0 1.976636 0.293909 -0.281858 4 6 0 1.008207 1.295020 0.374691 5 6 0 -0.440583 0.944187 0.080595 6 6 0 -0.841132 -0.497047 0.389472 7 6 0 -2.289784 -0.797334 0.019461 8 1 0 -2.447936 -0.690433 -1.055629 9 1 0 -2.551309 -1.819120 0.304837 10 1 0 -2.976208 -0.111937 0.517256 11 1 0 -0.716962 -0.608507 1.476774 12 8 0 -1.215694 1.753197 -0.380629 13 1 0 1.145116 1.265560 1.463018 14 1 0 1.189628 2.317659 0.042623 15 1 0 1.935020 0.419008 -1.369447 16 1 0 3.002337 0.523251 0.018708 17 1 0 1.771759 -1.308597 1.151703 18 1 0 2.286064 -1.843281 -0.438556 19 1 0 0.030432 -1.412047 -1.366116 20 1 0 -0.089231 -2.490980 0.011405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8644015 1.9912404 1.2883281 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.7054929299 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.53D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199217/Gau-1654176.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) = -349.314620528 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 288 NBasis= 288 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 288 NOA= 31 NOB= 31 NVA= 257 NVB= 257 **** Warning!!: The largest alpha MO coefficient is 0.60794435D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.26D-14 1.59D-09 XBig12= 5.86D+01 1.82D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.26D-14 1.59D-09 XBig12= 8.67D+00 7.85D-01. 60 vectors produced by pass 2 Test12= 1.26D-14 1.59D-09 XBig12= 1.26D-01 3.68D-02. 60 vectors produced by pass 3 Test12= 1.26D-14 1.59D-09 XBig12= 4.21D-04 1.93D-03. 60 vectors produced by pass 4 Test12= 1.26D-14 1.59D-09 XBig12= 6.94D-07 1.04D-04. 32 vectors produced by pass 5 Test12= 1.26D-14 1.59D-09 XBig12= 8.41D-10 4.47D-06. 6 vectors produced by pass 6 Test12= 1.26D-14 1.59D-09 XBig12= 9.04D-13 1.37D-07. 2 vectors produced by pass 7 Test12= 1.26D-14 1.59D-09 XBig12= 8.04D-16 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 340 with 63 vectors. Isotropic polarizability for W= 0.000000 83.24 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11305 -10.25586 -10.18566 -10.18099 -10.17943 Alpha occ. eigenvalues -- -10.17800 -10.17726 -10.15857 -1.04613 -0.84298 Alpha occ. eigenvalues -- -0.78097 -0.73937 -0.68107 -0.61686 -0.59619 Alpha occ. eigenvalues -- -0.53386 -0.48035 -0.47528 -0.45502 -0.44734 Alpha occ. eigenvalues -- -0.43597 -0.41430 -0.39338 -0.38673 -0.38018 Alpha occ. eigenvalues -- -0.36315 -0.35118 -0.33842 -0.33629 -0.32628 Alpha occ. eigenvalues -- -0.24720 Alpha virt. eigenvalues -- -0.02977 0.00611 0.01147 0.01539 0.02232 Alpha virt. eigenvalues -- 0.04086 0.04536 0.04867 0.05638 0.06240 Alpha virt. eigenvalues -- 0.07165 0.07855 0.08581 0.08903 0.09377 Alpha virt. eigenvalues -- 0.09893 0.10361 0.11832 0.13132 0.13213 Alpha virt. eigenvalues -- 0.13436 0.14320 0.15113 0.16078 0.16660 Alpha virt. eigenvalues -- 0.17076 0.17120 0.18004 0.18662 0.19289 Alpha virt. eigenvalues -- 0.19529 0.19919 0.21872 0.22214 0.22465 Alpha virt. eigenvalues -- 0.23106 0.23474 0.24924 0.25982 0.26639 Alpha virt. eigenvalues -- 0.27059 0.27742 0.28554 0.29009 0.29617 Alpha virt. eigenvalues -- 0.31010 0.31811 0.32888 0.33345 0.34645 Alpha virt. eigenvalues -- 0.35218 0.38233 0.39683 0.40411 0.42282 Alpha virt. eigenvalues -- 0.43285 0.44768 0.46744 0.48281 0.49893 Alpha virt. eigenvalues -- 0.50303 0.51116 0.53983 0.54048 0.55446 Alpha virt. eigenvalues -- 0.56113 0.56408 0.57717 0.59694 0.60553 Alpha virt. eigenvalues -- 0.61485 0.61676 0.63931 0.64411 0.64815 Alpha virt. eigenvalues -- 0.65892 0.66269 0.68231 0.68681 0.70261 Alpha virt. eigenvalues -- 0.71251 0.72563 0.72905 0.73448 0.73746 Alpha virt. eigenvalues -- 0.74935 0.76399 0.80407 0.81933 0.82903 Alpha virt. eigenvalues -- 0.85166 0.86714 0.88614 0.89557 0.90572 Alpha virt. eigenvalues -- 0.93369 0.95036 0.98958 1.00109 1.04239 Alpha virt. eigenvalues -- 1.05904 1.07868 1.09848 1.12899 1.13610 Alpha virt. eigenvalues -- 1.15513 1.17835 1.18464 1.21061 1.22290 Alpha virt. eigenvalues -- 1.23416 1.24747 1.25872 1.28139 1.28542 Alpha virt. eigenvalues -- 1.29809 1.30553 1.31890 1.32352 1.34580 Alpha virt. eigenvalues -- 1.36257 1.36941 1.37832 1.38094 1.40376 Alpha virt. eigenvalues -- 1.41323 1.46511 1.48217 1.50745 1.51092 Alpha virt. eigenvalues -- 1.56231 1.61609 1.70468 1.73173 1.73931 Alpha virt. eigenvalues -- 1.76224 1.76729 1.78626 1.81252 1.86235 Alpha virt. eigenvalues -- 1.86845 1.90916 1.93238 1.95746 1.98448 Alpha virt. eigenvalues -- 2.00961 2.03120 2.06818 2.09175 2.14343 Alpha virt. eigenvalues -- 2.18001 2.18314 2.21539 2.22688 2.25114 Alpha virt. eigenvalues -- 2.28081 2.28629 2.31472 2.31802 2.33482 Alpha virt. eigenvalues -- 2.34793 2.37441 2.39368 2.41406 2.44787 Alpha virt. eigenvalues -- 2.46858 2.47943 2.49368 2.53178 2.54878 Alpha virt. eigenvalues -- 2.57258 2.59272 2.62763 2.67277 2.70210 Alpha virt. eigenvalues -- 2.72875 2.73951 2.76780 2.81803 2.81849 Alpha virt. eigenvalues -- 2.83566 2.84508 2.85771 2.89010 2.91454 Alpha virt. eigenvalues -- 2.93352 2.96123 2.99416 3.04513 3.14858 Alpha virt. eigenvalues -- 3.21597 3.27066 3.28027 3.28339 3.30670 Alpha virt. eigenvalues -- 3.33468 3.34906 3.35366 3.39159 3.42027 Alpha virt. eigenvalues -- 3.43486 3.44320 3.47425 3.48417 3.49872 Alpha virt. eigenvalues -- 3.50424 3.54571 3.56303 3.57250 3.58155 Alpha virt. eigenvalues -- 3.59751 3.61421 3.63688 3.65196 3.66227 Alpha virt. eigenvalues -- 3.69060 3.70142 3.71731 3.73022 3.75816 Alpha virt. eigenvalues -- 3.76729 3.79356 3.85773 3.89878 3.92571 Alpha virt. eigenvalues -- 3.96127 4.07816 4.09592 4.21912 4.22383 Alpha virt. eigenvalues -- 4.23432 4.25539 4.27671 4.28656 4.29716 Alpha virt. eigenvalues -- 4.34870 4.43560 4.46073 4.51214 4.55459 Alpha virt. eigenvalues -- 4.59453 5.12103 5.38169 6.01757 6.84166 Alpha virt. eigenvalues -- 6.87179 7.08096 7.24464 7.26480 23.83000 Alpha virt. eigenvalues -- 23.94232 23.96797 24.00483 24.03606 24.04954 Alpha virt. eigenvalues -- 24.12720 50.04200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.418735 -0.018698 0.024393 0.028788 -0.018252 0.117801 2 C -0.018698 5.593972 0.011422 -0.041308 0.139456 0.020910 3 C 0.024393 0.011422 5.277698 0.157782 -0.063684 0.002704 4 C 0.028788 -0.041308 0.157782 5.529474 0.045326 0.027350 5 C -0.018252 0.139456 -0.063684 0.045326 5.155879 0.185065 6 C 0.117801 0.020910 0.002704 0.027350 0.185065 5.022556 7 C 0.007898 -0.109828 0.039531 -0.116726 -0.082830 0.156664 8 H -0.008526 -0.008275 0.001378 -0.000253 -0.019511 -0.044396 9 H -0.031338 0.005662 0.000513 0.000077 0.029404 -0.035109 10 H 0.024478 -0.002285 0.000053 0.002254 -0.020822 -0.030545 11 H -0.055158 -0.023426 0.022717 -0.012202 -0.058893 0.424116 12 O -0.047891 0.008351 -0.024162 -0.063959 0.415091 0.033152 13 H 0.007817 -0.005963 -0.052602 0.427068 -0.062003 0.013254 14 H -0.004252 0.013195 -0.030355 0.462204 -0.057850 -0.015874 15 H -0.004043 -0.063070 0.470770 -0.086999 0.006674 0.010474 16 H 0.015154 -0.029960 0.394396 -0.017533 0.003431 -0.007628 17 H -0.079266 0.461881 -0.052403 -0.014940 0.012217 0.004663 18 H -0.023897 0.408324 -0.033663 0.015458 -0.006581 -0.000271 19 H 0.443035 -0.054103 0.002654 0.007162 -0.006793 -0.059122 20 H 0.405214 -0.009458 0.013109 -0.007391 0.010900 -0.047246 7 8 9 10 11 12 1 C 0.007898 -0.008526 -0.031338 0.024478 -0.055158 -0.047891 2 C -0.109828 -0.008275 0.005662 -0.002285 -0.023426 0.008351 3 C 0.039531 0.001378 0.000513 0.000053 0.022717 -0.024162 4 C -0.116726 -0.000253 0.000077 0.002254 -0.012202 -0.063959 5 C -0.082830 -0.019511 0.029404 -0.020822 -0.058893 0.415091 6 C 0.156664 -0.044396 -0.035109 -0.030545 0.424116 0.033152 7 C 5.415542 0.455178 0.397380 0.410469 0.005246 -0.036421 8 H 0.455178 0.542605 -0.033241 -0.027111 0.007470 -0.003711 9 H 0.397380 -0.033241 0.582827 -0.028109 -0.007356 0.000485 10 H 0.410469 -0.027111 -0.028109 0.542389 -0.006187 -0.002373 11 H 0.005246 0.007470 -0.007356 -0.006187 0.621471 -0.001861 12 O -0.036421 -0.003711 0.000485 -0.002373 -0.001861 8.170890 13 H 0.005587 -0.000034 -0.000003 0.000024 -0.002566 0.001447 14 H -0.003669 0.000025 0.000018 -0.000012 0.000126 0.001148 15 H 0.005927 -0.000071 0.000004 0.000005 -0.000497 0.001146 16 H -0.001253 -0.000003 -0.000001 -0.000003 -0.000076 -0.000767 17 H 0.005630 -0.000002 0.000037 -0.000006 0.000635 -0.000476 18 H -0.001891 0.000027 -0.000038 0.000017 0.000069 0.000135 19 H 0.005952 0.003386 0.000149 -0.000366 0.007786 0.000052 20 H -0.014250 -0.000234 0.004487 -0.000164 -0.008693 -0.000812 13 14 15 16 17 18 1 C 0.007817 -0.004252 -0.004043 0.015154 -0.079266 -0.023897 2 C -0.005963 0.013195 -0.063070 -0.029960 0.461881 0.408324 3 C -0.052602 -0.030355 0.470770 0.394396 -0.052403 -0.033663 4 C 0.427068 0.462204 -0.086999 -0.017533 -0.014940 0.015458 5 C -0.062003 -0.057850 0.006674 0.003431 0.012217 -0.006581 6 C 0.013254 -0.015874 0.010474 -0.007628 0.004663 -0.000271 7 C 0.005587 -0.003669 0.005927 -0.001253 0.005630 -0.001891 8 H -0.000034 0.000025 -0.000071 -0.000003 -0.000002 0.000027 9 H -0.000003 0.000018 0.000004 -0.000001 0.000037 -0.000038 10 H 0.000024 -0.000012 0.000005 -0.000003 -0.000006 0.000017 11 H -0.002566 0.000126 -0.000497 -0.000076 0.000635 0.000069 12 O 0.001447 0.001148 0.001146 -0.000767 -0.000476 0.000135 13 H 0.580016 -0.034229 0.007675 -0.008931 0.000670 -0.000119 14 H -0.034229 0.547486 -0.005308 -0.004577 0.000000 -0.000284 15 H 0.007675 -0.005308 0.583113 -0.038365 0.007482 -0.007177 16 H -0.008931 -0.004577 -0.038365 0.600171 -0.006768 -0.004255 17 H 0.000670 0.000000 0.007482 -0.006768 0.594616 -0.039531 18 H -0.000119 -0.000284 -0.007177 -0.004255 -0.039531 0.595070 19 H -0.000374 -0.000025 0.000386 -0.000084 0.007385 -0.006904 20 H 0.000020 0.000115 0.000023 -0.000469 -0.006555 -0.004918 19 20 1 C 0.443035 0.405214 2 C -0.054103 -0.009458 3 C 0.002654 0.013109 4 C 0.007162 -0.007391 5 C -0.006793 0.010900 6 C -0.059122 -0.047246 7 C 0.005952 -0.014250 8 H 0.003386 -0.000234 9 H 0.000149 0.004487 10 H -0.000366 -0.000164 11 H 0.007786 -0.008693 12 O 0.000052 -0.000812 13 H -0.000374 0.000020 14 H -0.000025 0.000115 15 H 0.000386 0.000023 16 H -0.000084 -0.000469 17 H 0.007385 -0.006555 18 H -0.006904 -0.004918 19 H 0.578075 -0.038578 20 H -0.038578 0.599131 Mulliken charges: 1 1 C -0.201992 2 C -0.296803 3 C -0.162249 4 C -0.341632 5 C 0.393778 6 C 0.221480 7 C -0.544137 8 H 0.135299 9 H 0.114153 10 H 0.138294 11 H 0.087280 12 O -0.449465 13 H 0.123248 14 H 0.132118 15 H 0.111850 16 H 0.107522 17 H 0.104730 18 H 0.110429 19 H 0.110327 20 H 0.105770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014105 2 C -0.081644 3 C 0.057123 4 C -0.086267 5 C 0.393778 6 C 0.308760 7 C -0.156391 12 O -0.449465 APT charges: 1 1 C 0.110363 2 C 0.092792 3 C 0.128637 4 C -0.069267 5 C 0.731469 6 C -0.036994 7 C 0.057062 8 H -0.007244 9 H -0.021093 10 H -0.007263 11 H -0.034685 12 O -0.676803 13 H -0.006865 14 H -0.017738 15 H -0.035751 16 H -0.043229 17 H -0.043119 18 H -0.043973 19 H -0.033727 20 H -0.042570 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034066 2 C 0.005700 3 C 0.049656 4 C -0.093871 5 C 0.731469 6 C -0.071679 7 C 0.021462 12 O -0.676803 Electronic spatial extent (au): = 996.0206 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1104 Y= -2.2250 Z= 1.0472 Tot= 3.2406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0063 YY= -54.9261 ZZ= -49.5162 XY= 4.3743 XZ= -1.3277 YZ= 1.7383 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1433 YY= -2.7766 ZZ= 2.6333 XY= 4.3743 XZ= -1.3277 YZ= 1.7383 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1928 YYY= -5.2162 ZZZ= -0.5306 XYY= 7.8378 XXY= -2.1458 XXZ= 1.6914 XZZ= -0.5953 YZZ= 1.6197 YYZ= 3.2813 XYZ= -1.5728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.1117 YYYY= -507.8223 ZZZZ= -120.0161 XXXY= -2.3479 XXXZ= -1.9276 YYYX= 12.2090 YYYZ= 1.3030 ZZZX= 2.4585 ZZZY= -0.9149 XXYY= -214.8398 XXZZ= -144.1867 YYZZ= -104.6883 XXYZ= 3.8790 YYXZ= -6.0830 ZZXY= -1.9039 N-N= 3.907054929299D+02 E-N=-1.593832556127D+03 KE= 3.477526928093D+02 Exact polarizability: 93.070 -0.725 86.679 1.766 -1.093 69.961 Approx polarizability: 119.710 -6.591 120.349 4.857 -4.685 110.884 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 --- -0.0007 -0.0004 0.0004 2.3972 10.7283 16.0429 Low frequencies --- 84.6931 149.9008 196.7589 Diagonal vibrational polarizability: 4.3332535 4.4548024 11.1180614 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 -- 84.6888 149.8989 196.7588 Red. masses -- 3.9969 2.2494 1.0419 Frc consts -- 0.0169 0.0298 0.0238 IR Inten -- 2.7869 0.6045 0.0867 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.11 -0.01 -0.05 0.16 0.00 -0.00 0.01 2 6 0.02 -0.01 0.13 0.03 0.04 -0.06 -0.00 0.00 0.02 3 6 0.01 -0.07 -0.09 -0.09 0.05 -0.14 -0.00 -0.00 -0.01 4 6 0.03 0.02 -0.20 0.00 -0.03 0.12 0.00 0.01 -0.02 5 6 -0.01 0.02 -0.00 0.01 -0.01 0.06 0.00 -0.01 0.01 6 6 -0.01 0.00 -0.06 -0.03 0.00 0.06 0.00 -0.00 0.01 7 6 0.03 -0.01 -0.20 0.01 0.02 -0.12 -0.00 0.03 -0.01 8 1 0.16 -0.06 -0.23 0.15 0.05 -0.13 -0.11 0.60 0.07 9 1 -0.01 0.01 -0.19 -0.04 0.02 -0.17 0.14 -0.16 -0.53 10 1 -0.02 0.02 -0.31 -0.04 0.02 -0.19 -0.04 -0.32 0.43 11 1 -0.14 0.05 -0.03 -0.15 0.02 0.07 -0.00 -0.02 0.01 12 8 -0.10 0.10 0.29 0.07 -0.02 -0.05 -0.00 -0.02 -0.01 13 1 0.10 0.18 -0.20 0.08 -0.25 0.11 0.02 0.04 -0.02 14 1 0.01 -0.03 -0.34 -0.01 0.02 0.29 -0.01 0.00 -0.05 15 1 -0.03 -0.23 -0.11 -0.35 0.08 -0.13 -0.01 -0.03 -0.01 16 1 0.02 -0.02 -0.16 -0.03 0.09 -0.37 0.00 0.00 -0.02 17 1 -0.02 0.16 0.16 0.21 0.08 -0.08 -0.02 0.03 0.03 18 1 0.04 -0.09 0.26 -0.02 0.05 -0.15 0.00 -0.01 0.05 19 1 0.09 -0.20 0.10 -0.11 -0.24 0.16 0.01 -0.01 0.01 20 1 0.03 -0.03 0.22 0.06 -0.02 0.34 0.00 -0.00 0.02 4 5 6 A A A Frequencies -- 279.2581 305.6011 323.9013 Red. masses -- 2.9722 1.7616 2.3928 Frc consts -- 0.1366 0.0969 0.1479 IR Inten -- 3.9783 0.2231 0.4266 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.02 0.04 -0.10 -0.08 0.15 0.01 2 6 0.02 0.03 -0.00 -0.05 0.06 0.14 -0.06 -0.01 -0.03 3 6 0.02 0.04 0.01 -0.07 -0.01 -0.10 0.03 -0.03 -0.01 4 6 -0.00 0.05 -0.04 0.03 -0.01 0.03 0.05 0.03 -0.06 5 6 0.02 -0.10 0.07 0.02 -0.02 0.05 0.00 0.01 0.12 6 6 0.03 -0.08 0.06 0.00 -0.04 -0.03 -0.04 0.03 0.19 7 6 -0.02 0.26 -0.04 -0.01 -0.02 0.02 0.05 -0.10 -0.09 8 1 0.12 0.26 -0.06 -0.06 -0.06 0.03 0.32 -0.15 -0.13 9 1 -0.37 0.37 -0.00 -0.02 -0.00 0.08 0.13 -0.14 -0.15 10 1 0.16 0.53 -0.17 0.02 0.02 0.02 -0.17 -0.19 -0.27 11 1 -0.01 -0.18 0.05 0.04 -0.13 -0.04 -0.10 -0.06 0.18 12 8 -0.07 -0.22 0.01 0.06 -0.02 -0.01 0.03 -0.06 -0.03 13 1 0.06 0.18 -0.04 0.12 -0.10 0.02 0.17 0.22 -0.07 14 1 -0.10 0.02 -0.16 -0.01 0.01 0.08 -0.00 -0.02 -0.25 15 1 0.06 0.03 0.01 -0.32 -0.13 -0.11 0.08 -0.04 -0.01 16 1 0.01 0.04 0.04 -0.01 0.04 -0.35 0.03 -0.08 0.03 17 1 -0.00 0.02 -0.00 -0.28 0.31 0.22 -0.02 -0.07 -0.04 18 1 0.05 0.05 0.01 0.07 -0.05 0.44 -0.15 -0.04 -0.10 19 1 0.02 0.07 -0.02 0.17 0.23 -0.11 -0.13 0.43 0.02 20 1 0.07 -0.06 -0.12 -0.02 -0.00 -0.30 -0.13 0.10 -0.24 7 8 9 A A A Frequencies -- 393.9938 428.7033 501.5142 Red. masses -- 3.8369 2.8691 2.1386 Frc consts -- 0.3509 0.3107 0.3169 IR Inten -- 3.4168 0.7702 2.8857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.05 -0.09 -0.16 -0.04 0.10 -0.00 -0.00 2 6 -0.06 -0.16 0.01 -0.15 0.05 -0.04 0.14 -0.09 0.02 3 6 -0.21 -0.10 0.05 -0.07 0.08 0.06 -0.10 -0.03 0.05 4 6 -0.04 0.09 0.07 0.05 0.19 -0.00 -0.08 0.03 -0.03 5 6 -0.00 0.12 0.00 0.10 -0.02 0.06 -0.05 -0.00 0.07 6 6 0.19 0.07 -0.00 0.02 -0.08 -0.06 -0.04 -0.06 0.02 7 6 0.26 0.05 -0.01 -0.01 -0.06 -0.00 -0.08 0.00 0.00 8 1 0.33 0.04 -0.02 -0.05 -0.10 -0.00 -0.10 0.04 0.01 9 1 0.29 0.04 -0.03 0.03 -0.06 0.04 -0.18 0.03 -0.00 10 1 0.20 0.03 -0.06 -0.00 -0.07 0.01 -0.00 0.06 0.03 11 1 0.26 0.08 -0.01 0.04 -0.13 -0.06 -0.07 -0.10 0.02 12 8 -0.12 -0.01 -0.04 0.14 -0.01 0.02 0.10 0.09 -0.03 13 1 -0.07 0.13 0.08 0.16 0.53 -0.01 0.02 0.39 -0.04 14 1 0.14 0.04 -0.00 -0.10 0.11 -0.34 -0.16 -0.07 -0.38 15 1 -0.42 -0.15 0.05 -0.01 0.14 0.06 -0.28 -0.12 0.04 16 1 -0.15 -0.08 -0.19 -0.04 -0.08 0.09 -0.07 0.14 -0.16 17 1 -0.05 -0.25 -0.00 -0.21 0.04 -0.03 0.31 -0.29 -0.04 18 1 0.01 -0.03 -0.07 -0.03 0.12 0.02 0.09 0.06 -0.24 19 1 0.02 0.01 -0.05 -0.17 -0.39 -0.03 0.20 0.17 -0.01 20 1 -0.19 -0.02 -0.08 0.01 -0.12 0.21 0.05 -0.05 -0.20 10 11 12 A A A Frequencies -- 573.2126 664.5174 723.5646 Red. masses -- 3.0873 3.1342 2.4219 Frc consts -- 0.5977 0.8154 0.7471 IR Inten -- 2.5990 1.1982 5.6171 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.06 -0.13 -0.08 0.02 0.10 -0.02 2 6 0.06 -0.06 0.02 0.04 -0.04 -0.04 0.01 0.02 -0.03 3 6 0.05 -0.04 0.01 0.09 -0.04 -0.07 -0.01 -0.05 -0.01 4 6 0.20 0.12 0.11 0.04 0.03 0.02 -0.10 -0.12 0.00 5 6 0.04 0.08 0.05 -0.14 0.18 0.20 -0.06 -0.05 0.18 6 6 -0.05 0.09 -0.14 -0.01 -0.07 0.08 0.01 0.14 -0.13 7 6 -0.15 -0.04 -0.03 -0.02 -0.01 0.01 0.07 0.04 -0.01 8 1 -0.40 -0.16 0.00 0.09 0.05 -0.01 -0.16 -0.09 0.02 9 1 0.06 -0.05 0.13 -0.18 0.01 -0.06 0.29 0.03 0.16 10 1 -0.15 -0.11 0.09 -0.00 0.06 -0.06 0.07 -0.03 0.09 11 1 -0.14 0.03 -0.13 0.04 -0.31 0.05 0.01 -0.03 -0.15 12 8 -0.13 -0.13 -0.02 -0.08 0.10 -0.12 0.05 -0.06 -0.01 13 1 0.28 0.23 0.10 0.26 -0.05 -0.01 0.17 0.19 -0.03 14 1 0.27 0.07 -0.03 0.14 0.03 0.06 -0.26 -0.20 -0.31 15 1 -0.24 -0.09 0.01 0.34 0.05 -0.06 0.10 0.01 -0.01 16 1 0.16 -0.08 -0.31 0.02 -0.08 0.21 -0.07 0.05 0.14 17 1 0.19 -0.19 -0.02 -0.22 0.24 0.04 -0.10 0.11 0.00 18 1 -0.04 -0.03 -0.16 0.20 -0.15 0.32 -0.01 -0.09 0.09 19 1 0.12 -0.05 0.00 -0.04 -0.29 -0.07 -0.02 -0.33 -0.03 20 1 -0.05 0.07 0.07 0.11 -0.09 0.11 -0.03 0.25 0.43 13 14 15 A A A Frequencies -- 827.0144 839.2926 866.1392 Red. masses -- 1.5063 2.3272 2.5860 Frc consts -- 0.6070 0.9659 1.1430 IR Inten -- 6.0317 0.2214 4.4952 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.06 -0.05 -0.11 -0.07 -0.12 0.01 0.07 2 6 -0.03 -0.03 0.04 0.13 -0.15 -0.00 -0.01 -0.11 0.06 3 6 -0.08 0.01 -0.06 0.04 0.08 -0.04 0.19 0.08 -0.09 4 6 -0.04 0.06 -0.07 -0.09 0.06 0.00 -0.05 0.08 0.07 5 6 0.05 0.05 0.08 0.06 -0.02 -0.01 -0.09 -0.05 0.02 6 6 0.02 0.00 -0.05 -0.02 0.15 0.06 -0.01 -0.09 -0.09 7 6 -0.00 0.00 -0.03 -0.07 0.04 0.01 0.12 -0.01 -0.00 8 1 -0.24 -0.07 0.00 0.08 -0.12 -0.03 -0.08 0.07 0.04 9 1 0.11 0.01 0.12 0.26 -0.05 -0.01 -0.03 0.05 0.07 10 1 0.06 -0.03 0.11 -0.39 -0.19 -0.13 0.38 0.13 0.15 11 1 -0.15 -0.08 -0.04 0.02 0.18 0.05 -0.09 -0.05 -0.07 12 8 0.03 -0.03 -0.00 0.03 -0.04 0.03 0.00 0.04 -0.02 13 1 0.10 -0.36 -0.10 -0.13 -0.01 0.01 0.03 0.14 0.06 14 1 0.02 0.16 0.26 -0.20 0.10 0.08 -0.39 0.14 0.06 15 1 0.39 -0.02 -0.08 0.04 0.13 -0.03 0.00 0.02 -0.08 16 1 -0.20 -0.03 0.39 -0.01 0.25 -0.00 0.23 0.11 -0.25 17 1 0.23 -0.05 -0.00 -0.12 0.10 0.07 0.11 -0.12 0.04 18 1 -0.07 0.07 -0.14 0.32 -0.20 0.31 -0.27 -0.29 -0.03 19 1 0.21 0.19 0.04 -0.11 0.00 -0.05 -0.01 0.15 0.06 20 1 -0.12 -0.07 -0.20 -0.28 -0.07 -0.11 -0.28 -0.00 -0.11 16 17 18 A A A Frequencies -- 903.4108 942.7222 976.7980 Red. masses -- 1.3990 2.3275 1.4041 Frc consts -- 0.6727 1.2187 0.7893 IR Inten -- 2.0703 0.4506 6.8573 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.08 0.09 0.17 0.02 0.06 -0.02 -0.00 2 6 -0.00 -0.01 -0.09 -0.01 -0.10 -0.06 -0.07 0.01 0.04 3 6 -0.05 -0.04 -0.04 -0.01 -0.08 -0.03 0.02 -0.03 -0.07 4 6 0.01 -0.01 0.10 -0.10 0.15 0.01 -0.02 0.03 0.06 5 6 0.00 -0.01 -0.05 0.06 0.00 -0.03 -0.04 -0.05 -0.01 6 6 0.01 -0.00 -0.01 0.08 -0.03 0.03 0.01 0.04 -0.03 7 6 0.01 -0.01 -0.02 -0.09 -0.07 -0.02 -0.05 0.01 0.06 8 1 -0.13 0.01 0.00 -0.08 0.09 -0.01 0.38 0.04 -0.00 9 1 -0.02 0.02 0.05 -0.38 -0.01 -0.08 -0.04 -0.06 -0.19 10 1 0.11 0.03 0.08 0.10 0.10 -0.01 -0.32 -0.04 -0.23 11 1 -0.16 0.25 0.04 0.12 -0.07 0.02 0.38 0.16 -0.06 12 8 -0.01 0.01 0.01 0.04 -0.02 0.03 0.00 0.00 0.00 13 1 0.06 0.31 0.09 -0.29 -0.07 0.03 0.17 0.08 0.04 14 1 0.01 -0.12 -0.24 -0.08 0.21 0.22 -0.25 0.05 -0.00 15 1 0.12 0.33 -0.00 0.05 -0.05 -0.03 0.17 -0.02 -0.07 16 1 -0.07 -0.22 0.19 -0.03 -0.10 0.03 0.03 -0.25 0.08 17 1 -0.04 0.40 -0.01 -0.29 0.03 -0.00 0.20 -0.04 -0.01 18 1 0.07 -0.17 0.22 -0.07 -0.34 0.18 -0.21 0.02 -0.16 19 1 0.04 0.32 0.10 -0.10 -0.15 0.03 0.34 -0.05 -0.04 20 1 -0.00 -0.10 -0.26 0.16 0.25 0.35 0.04 -0.02 -0.03 19 20 21 A A A Frequencies -- 999.2181 1065.2218 1075.5597 Red. masses -- 1.5882 1.4727 1.6660 Frc consts -- 0.9343 0.9845 1.1355 IR Inten -- 3.8030 5.9091 2.8035 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 -0.01 -0.03 0.01 -0.04 0.12 -0.01 0.00 2 6 -0.07 0.04 -0.04 0.08 0.04 -0.00 -0.10 -0.09 -0.01 3 6 0.07 -0.08 0.01 -0.04 -0.07 -0.00 -0.02 0.13 0.02 4 6 -0.06 0.06 0.00 0.02 0.08 0.03 0.06 -0.04 -0.02 5 6 -0.01 -0.02 0.01 -0.05 -0.07 -0.02 -0.04 -0.03 -0.00 6 6 -0.05 0.01 0.05 -0.06 0.03 -0.01 -0.00 0.04 0.02 7 6 0.03 0.08 -0.02 0.05 -0.03 0.01 -0.00 -0.02 -0.01 8 1 -0.18 -0.18 -0.01 0.04 0.10 0.02 -0.07 0.04 0.00 9 1 0.44 0.03 0.18 -0.13 0.01 -0.01 -0.07 0.01 0.02 10 1 -0.11 -0.14 0.10 0.19 0.10 0.03 0.08 0.04 0.03 11 1 -0.32 -0.03 0.07 -0.12 0.33 0.03 -0.12 0.41 0.08 12 8 0.01 0.01 0.00 0.01 0.00 0.01 -0.01 0.01 -0.00 13 1 -0.26 -0.01 0.03 0.32 -0.11 -0.02 0.44 -0.11 -0.07 14 1 -0.17 0.12 0.12 -0.18 0.15 0.13 -0.08 -0.00 0.01 15 1 -0.10 -0.18 -0.00 0.16 -0.38 -0.04 -0.01 -0.02 -0.00 16 1 0.17 -0.27 -0.20 -0.02 -0.23 0.07 -0.05 0.31 0.00 17 1 -0.12 -0.06 -0.04 -0.05 -0.05 0.00 -0.42 -0.37 -0.00 18 1 -0.06 0.04 -0.04 0.38 0.32 0.02 -0.09 -0.10 0.01 19 1 0.03 0.03 0.00 -0.29 0.02 -0.00 -0.06 0.04 0.03 20 1 0.38 -0.14 -0.09 -0.07 0.04 0.04 0.28 -0.06 -0.01 22 23 24 A A A Frequencies -- 1093.1795 1134.6468 1144.0425 Red. masses -- 2.4148 1.5948 1.9526 Frc consts -- 1.7003 1.2097 1.5057 IR Inten -- 6.1130 7.2822 12.4377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 -0.07 0.03 -0.00 0.02 0.02 -0.02 2 6 -0.04 0.09 -0.01 0.05 0.04 0.03 -0.02 -0.03 0.04 3 6 0.10 -0.04 0.02 -0.00 -0.05 -0.05 -0.02 0.05 -0.02 4 6 -0.09 -0.07 -0.01 -0.06 0.00 0.09 0.06 -0.02 0.02 5 6 0.04 0.09 0.09 0.05 0.03 -0.06 -0.08 -0.09 -0.06 6 6 0.19 0.08 -0.01 0.07 -0.10 0.00 0.14 -0.01 0.12 7 6 -0.09 -0.08 -0.06 -0.03 0.06 -0.01 -0.06 0.04 -0.11 8 1 -0.25 0.07 -0.02 -0.06 -0.15 -0.03 -0.43 -0.18 -0.07 9 1 -0.34 -0.01 -0.04 0.24 -0.00 0.03 0.18 0.05 0.18 10 1 0.10 0.07 0.01 -0.20 -0.13 0.00 -0.06 -0.13 0.14 11 1 0.21 0.39 0.03 0.06 -0.01 0.01 0.23 -0.27 0.07 12 8 -0.00 -0.02 -0.01 -0.02 0.02 -0.00 -0.02 0.05 -0.01 13 1 -0.11 0.02 -0.01 0.35 0.09 0.03 0.15 0.02 0.01 14 1 -0.27 -0.05 -0.04 0.01 -0.08 -0.12 -0.16 0.01 -0.01 15 1 -0.11 -0.23 0.00 0.19 -0.29 -0.08 0.05 0.08 -0.02 16 1 0.15 -0.01 -0.19 -0.17 0.41 0.16 0.05 -0.32 0.01 17 1 -0.06 -0.04 -0.03 -0.03 -0.13 0.02 0.05 -0.05 0.02 18 1 0.07 0.24 -0.06 -0.16 -0.11 -0.04 0.15 0.20 -0.04 19 1 -0.20 0.26 0.07 -0.32 0.05 0.03 -0.03 -0.05 -0.01 20 1 -0.07 -0.15 -0.21 0.36 -0.08 -0.01 -0.39 0.18 0.17 25 26 27 A A A Frequencies -- 1165.1815 1239.2583 1264.9427 Red. masses -- 2.3840 1.5150 1.4071 Frc consts -- 1.9070 1.3708 1.3265 IR Inten -- 9.2150 13.5079 0.2574 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.13 -0.02 -0.04 -0.07 -0.01 -0.03 0.03 2 6 -0.03 0.00 0.10 0.02 0.04 0.02 -0.01 0.03 -0.10 3 6 0.01 -0.01 -0.11 0.01 -0.04 0.01 0.02 -0.04 0.09 4 6 -0.04 -0.05 0.09 -0.01 0.07 -0.01 -0.03 0.02 0.00 5 6 0.12 0.07 -0.07 -0.10 -0.09 0.03 0.03 -0.01 -0.06 6 6 -0.09 0.09 0.13 0.02 0.04 0.05 -0.04 0.05 0.05 7 6 0.05 -0.08 -0.04 0.00 -0.01 -0.06 0.01 -0.02 -0.03 8 1 -0.20 0.13 0.02 -0.20 0.02 -0.02 -0.07 0.04 -0.00 9 1 -0.25 0.04 0.10 -0.02 0.04 0.10 -0.04 0.02 0.06 10 1 0.34 0.11 0.12 0.12 0.00 0.08 0.09 0.02 0.05 11 1 -0.25 -0.08 0.13 0.21 0.41 0.07 0.18 -0.30 -0.02 12 8 -0.02 -0.02 0.02 0.04 -0.01 0.01 -0.01 0.01 0.01 13 1 -0.10 0.23 0.10 -0.08 -0.03 -0.00 0.48 -0.15 -0.07 14 1 -0.20 -0.11 -0.18 0.57 -0.02 0.04 -0.18 0.05 0.03 15 1 0.19 0.07 -0.10 -0.02 0.06 0.02 -0.11 -0.28 0.07 16 1 -0.08 0.06 0.14 -0.04 0.18 0.02 -0.01 0.28 -0.05 17 1 0.21 -0.16 0.04 0.25 0.16 0.01 0.02 0.29 -0.06 18 1 -0.11 0.11 -0.16 -0.34 -0.26 -0.04 -0.08 -0.16 0.07 19 1 0.17 -0.30 -0.16 0.03 -0.09 -0.08 0.43 -0.04 -0.02 20 1 0.06 0.03 0.11 0.08 -0.04 -0.01 -0.16 -0.01 -0.05 28 29 30 A A A Frequencies -- 1282.6610 1316.9261 1343.2225 Red. masses -- 1.2556 1.2866 1.3415 Frc consts -- 1.2171 1.3146 1.4261 IR Inten -- 0.4608 2.0032 5.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.04 -0.02 -0.02 0.06 -0.03 0.03 0.02 2 6 -0.04 0.03 -0.03 0.02 -0.01 -0.00 -0.02 -0.03 0.02 3 6 0.04 0.00 -0.05 -0.03 0.02 -0.03 0.05 -0.02 -0.01 4 6 -0.05 0.02 0.05 0.06 -0.00 0.01 -0.13 0.02 -0.01 5 6 -0.03 -0.03 -0.01 -0.02 -0.02 0.01 0.03 0.02 -0.01 6 6 -0.00 0.01 -0.01 -0.08 0.07 -0.01 -0.05 -0.01 0.00 7 6 -0.00 -0.00 0.02 0.02 -0.02 -0.04 0.00 0.00 -0.02 8 1 0.06 0.01 0.01 -0.09 0.06 -0.01 -0.01 -0.00 -0.01 9 1 -0.01 -0.01 -0.03 0.02 0.03 0.09 0.05 0.01 0.04 10 1 -0.03 0.01 -0.03 0.13 0.04 0.04 0.06 0.00 0.05 11 1 -0.12 -0.16 -0.01 0.66 -0.31 -0.13 0.25 0.00 -0.03 12 8 0.02 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 13 1 -0.15 0.13 0.07 -0.29 0.11 0.06 0.42 -0.16 -0.09 14 1 0.52 -0.13 -0.10 -0.03 0.02 0.03 0.34 -0.09 -0.09 15 1 0.15 -0.30 -0.10 0.12 -0.13 -0.05 -0.15 0.48 0.05 16 1 -0.03 0.26 0.01 -0.05 0.02 0.05 0.12 -0.21 -0.08 17 1 -0.29 -0.19 -0.03 -0.14 -0.15 0.00 -0.08 -0.20 0.01 18 1 0.14 0.21 -0.03 0.08 0.02 0.04 0.28 0.26 0.03 19 1 0.13 0.07 0.04 -0.12 0.16 0.08 0.10 -0.00 0.01 20 1 -0.43 0.09 0.02 0.34 -0.15 -0.11 0.18 -0.03 -0.00 31 32 33 A A A Frequencies -- 1345.2575 1373.6021 1379.8171 Red. masses -- 1.3369 1.4242 1.4953 Frc consts -- 1.4255 1.5832 1.6773 IR Inten -- 4.8419 2.7077 1.5185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.01 0.05 0.01 -0.01 -0.04 -0.03 0.02 2 6 -0.02 -0.03 -0.04 -0.11 -0.06 0.02 0.08 0.10 0.01 3 6 0.00 -0.00 -0.01 0.05 -0.11 -0.01 -0.01 -0.13 -0.03 4 6 0.04 -0.02 -0.00 0.05 0.03 -0.01 0.06 0.03 -0.01 5 6 0.01 0.04 0.03 -0.02 -0.03 -0.00 -0.02 -0.03 0.00 6 6 -0.02 -0.11 0.03 -0.01 0.01 -0.01 0.03 0.02 0.01 7 6 -0.00 0.03 -0.03 -0.00 0.00 0.01 -0.00 -0.01 0.00 8 1 -0.02 -0.10 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.10 0.02 0.06 0.02 -0.01 -0.01 -0.02 -0.00 -0.00 10 1 0.03 -0.06 0.12 -0.02 0.01 -0.02 -0.00 0.00 -0.01 11 1 0.19 0.51 0.08 0.03 -0.06 -0.03 -0.10 -0.05 0.01 12 8 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 13 1 -0.23 0.11 0.04 -0.05 0.01 0.01 -0.07 -0.08 0.00 14 1 -0.11 0.03 0.05 -0.14 0.09 0.08 -0.26 0.10 0.03 15 1 0.08 -0.14 -0.03 -0.10 0.29 0.04 -0.06 0.54 0.05 16 1 -0.04 0.16 0.01 -0.13 0.60 0.05 -0.12 0.22 0.06 17 1 -0.11 0.04 -0.02 0.32 0.26 -0.00 -0.44 -0.44 -0.00 18 1 0.26 0.20 0.01 0.26 0.35 -0.03 -0.13 -0.07 -0.02 19 1 0.56 -0.21 -0.08 -0.27 0.09 0.04 0.26 0.03 -0.01 20 1 0.03 0.03 0.02 0.03 0.03 0.04 -0.12 -0.01 0.01 34 35 36 A A A Frequencies -- 1388.4070 1417.3186 1473.1996 Red. masses -- 1.6954 1.2265 1.0904 Frc consts -- 1.9255 1.4516 1.3943 IR Inten -- 4.2611 6.3677 8.4635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.03 0.01 0.02 -0.01 -0.01 -0.00 -0.00 0.00 2 6 -0.01 -0.05 -0.01 0.00 0.01 0.00 0.02 -0.00 0.01 3 6 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 4 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.03 -0.06 -0.05 5 6 -0.06 -0.07 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 6 6 0.14 0.10 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 7 6 -0.04 -0.03 0.02 -0.13 -0.03 -0.03 -0.00 -0.00 0.00 8 1 0.08 0.10 0.02 0.52 0.17 -0.09 -0.01 0.03 0.01 9 1 -0.00 -0.06 -0.05 0.54 -0.12 0.21 0.01 -0.00 0.01 10 1 0.03 0.12 -0.09 0.41 0.30 0.23 -0.01 0.01 -0.03 11 1 -0.45 -0.28 0.02 -0.00 0.02 0.01 -0.02 -0.04 -0.00 12 8 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 13 1 -0.02 0.01 0.02 0.00 -0.01 -0.00 0.20 0.64 -0.04 14 1 0.11 -0.02 -0.03 -0.02 -0.00 -0.01 0.12 0.16 0.66 15 1 0.08 -0.07 -0.02 -0.01 -0.00 0.00 -0.07 0.04 0.00 16 1 0.01 0.01 -0.04 -0.00 -0.00 0.01 -0.02 -0.02 0.05 17 1 0.04 0.08 0.01 0.01 0.00 0.00 -0.13 0.08 0.04 18 1 0.22 0.15 0.01 -0.05 -0.03 -0.01 -0.05 0.04 -0.14 19 1 0.37 -0.07 -0.05 -0.07 -0.01 0.00 -0.00 -0.01 0.00 20 1 0.57 -0.16 -0.05 -0.08 0.01 -0.01 -0.00 -0.01 -0.02 37 38 39 A A A Frequencies -- 1488.2153 1493.5553 1494.1079 Red. masses -- 1.0588 1.0795 1.0670 Frc consts -- 1.3817 1.4188 1.4034 IR Inten -- 3.6050 1.4232 13.4446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 -0.00 -0.03 -0.02 -0.01 -0.02 -0.02 2 6 0.01 -0.01 0.01 0.02 -0.03 0.02 -0.04 0.04 -0.03 3 6 0.01 0.00 -0.01 -0.04 -0.01 0.03 -0.00 0.00 -0.00 4 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 5 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 6 6 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.01 7 6 0.01 -0.02 -0.03 0.00 0.00 -0.02 -0.00 0.01 -0.03 8 1 0.14 0.45 0.01 0.17 0.02 -0.03 0.26 0.02 -0.05 9 1 -0.12 0.18 0.55 -0.13 0.09 0.18 -0.21 0.13 0.25 10 1 -0.26 -0.28 -0.03 -0.05 -0.18 0.17 -0.08 -0.27 0.25 11 1 -0.04 -0.01 -0.01 -0.00 -0.01 -0.01 -0.06 -0.01 -0.01 12 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.02 -0.06 0.00 0.02 -0.04 -0.00 0.02 0.12 -0.01 14 1 -0.01 -0.01 -0.05 -0.00 -0.01 -0.03 0.02 0.03 0.12 15 1 -0.11 -0.01 -0.00 0.43 0.11 0.02 -0.01 -0.03 -0.01 16 1 -0.02 -0.01 0.10 0.10 0.06 -0.43 -0.01 0.00 0.02 17 1 -0.10 0.08 0.03 -0.21 0.27 0.09 0.34 -0.34 -0.12 18 1 -0.02 0.06 -0.11 -0.11 0.10 -0.31 0.15 -0.16 0.44 19 1 -0.10 -0.32 0.01 0.04 0.32 0.00 0.07 0.25 -0.01 20 1 -0.05 -0.06 -0.32 0.06 0.05 0.30 0.05 0.05 0.24 40 41 42 A A A Frequencies -- 1498.6802 1507.6329 1769.5017 Red. masses -- 1.0625 1.0912 11.2103 Frc consts -- 1.4060 1.4613 20.6809 IR Inten -- 8.4889 3.0427 207.9901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.02 0.04 0.03 0.01 -0.02 -0.00 2 6 0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.00 0.00 0.00 3 6 0.02 0.00 -0.01 -0.05 -0.02 0.03 0.01 -0.01 0.00 4 6 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.04 -0.03 0.02 5 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.49 0.51 -0.29 6 6 0.01 0.04 -0.00 0.00 0.01 0.00 0.03 -0.02 0.02 7 6 -0.01 0.04 -0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 8 1 0.31 -0.49 -0.10 0.01 -0.11 -0.01 0.01 0.05 -0.01 9 1 -0.30 0.05 -0.18 -0.02 -0.02 -0.09 0.13 -0.01 0.04 10 1 0.14 -0.21 0.50 0.04 0.01 0.05 0.00 0.05 -0.02 11 1 -0.02 -0.07 -0.01 -0.01 -0.02 0.00 -0.03 -0.17 -0.01 12 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.32 -0.33 0.19 13 1 -0.01 -0.03 0.00 0.03 0.08 -0.00 0.13 -0.02 -0.01 14 1 0.01 -0.00 -0.03 0.00 0.02 0.08 -0.27 0.03 -0.06 15 1 -0.18 -0.03 -0.00 0.48 0.14 0.02 -0.05 0.04 0.01 16 1 -0.04 -0.03 0.18 0.09 0.09 -0.47 0.00 0.03 0.04 17 1 -0.11 0.11 0.04 0.15 -0.16 -0.05 0.00 -0.00 0.00 18 1 -0.05 0.05 -0.15 0.05 -0.06 0.20 -0.01 0.00 -0.01 19 1 -0.07 -0.17 0.01 -0.13 -0.41 0.01 -0.03 0.05 0.00 20 1 0.01 -0.06 -0.20 -0.08 -0.08 -0.41 -0.02 -0.01 0.04 43 44 45 A A A Frequencies -- 2972.6157 3000.4677 3005.9677 Red. masses -- 1.0799 1.0711 1.0691 Frc consts -- 5.6224 5.6814 5.6914 IR Inten -- 8.3030 10.5573 10.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.01 0.00 0.04 -0.00 -0.00 -0.01 2 6 0.00 -0.00 0.00 -0.02 0.02 -0.06 0.01 -0.01 0.01 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.03 4 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.06 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.01 0.01 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.01 7 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 1 -0.01 0.01 -0.05 0.00 -0.00 0.03 -0.00 0.00 -0.02 9 1 0.01 0.04 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 10 1 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 11 1 0.11 -0.11 0.96 -0.01 0.01 -0.05 0.02 -0.02 0.14 12 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.02 0.00 -0.12 0.02 -0.00 0.13 0.12 -0.03 0.86 14 1 -0.00 -0.02 0.01 0.00 0.02 -0.01 0.03 0.20 -0.08 15 1 0.00 -0.00 0.02 -0.01 0.03 -0.25 -0.02 0.04 -0.35 16 1 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.05 0.01 0.02 17 1 0.00 0.00 -0.02 0.11 -0.11 0.78 -0.02 0.02 -0.15 18 1 -0.01 0.01 0.01 0.11 -0.11 -0.10 -0.06 0.05 0.05 19 1 -0.02 0.01 -0.18 -0.06 0.03 -0.48 0.01 -0.01 0.13 20 1 0.00 0.01 0.00 -0.02 -0.08 0.03 0.01 0.05 -0.02 46 47 48 A A A Frequencies -- 3008.1320 3017.0386 3033.4945 Red. masses -- 1.0622 1.0616 1.0370 Frc consts -- 5.6629 5.6932 5.6223 IR Inten -- 28.1489 34.0954 27.6529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 -0.00 -0.01 -0.00 0.00 0.00 -0.01 2 6 -0.02 0.02 -0.02 -0.02 0.02 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.02 0.03 0.02 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 8 1 -0.00 0.01 -0.05 -0.00 0.00 -0.02 0.07 -0.06 0.56 9 1 -0.01 -0.03 0.01 -0.00 -0.01 0.00 0.15 0.64 -0.19 10 1 -0.01 0.01 0.01 -0.00 0.00 0.00 0.27 -0.29 -0.21 11 1 0.01 -0.01 0.12 0.01 -0.01 0.05 -0.00 -0.00 0.01 12 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.02 0.01 -0.14 0.04 -0.01 0.32 0.00 -0.00 0.00 14 1 -0.01 -0.04 0.02 0.03 0.15 -0.06 0.00 0.00 -0.00 15 1 -0.01 0.02 -0.21 0.04 -0.08 0.72 -0.00 -0.00 -0.00 16 1 0.03 0.01 0.02 -0.44 -0.10 -0.15 -0.00 -0.00 -0.00 17 1 0.05 -0.05 0.38 0.02 -0.02 0.15 0.00 0.00 0.00 18 1 0.15 -0.17 -0.13 0.17 -0.18 -0.14 0.03 -0.03 -0.02 19 1 0.08 -0.05 0.70 0.01 -0.00 0.05 0.01 -0.00 0.08 20 1 0.10 0.40 -0.13 0.03 0.10 -0.03 -0.01 -0.03 0.01 49 50 51 A A A Frequencies -- 3050.2474 3053.1133 3059.5086 Red. masses -- 1.0954 1.0953 1.1023 Frc consts -- 6.0049 6.0154 6.0794 IR Inten -- 40.6244 47.3685 48.5883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.05 0.00 0.01 -0.02 0.00 0.02 -0.02 2 6 0.02 -0.02 -0.01 0.04 -0.04 -0.05 0.01 -0.01 -0.03 3 6 -0.01 -0.00 -0.01 0.04 0.01 0.01 -0.06 -0.01 -0.06 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.01 -0.01 0.08 -0.00 0.00 -0.01 -0.00 0.00 -0.03 9 1 0.01 0.01 -0.00 0.00 0.02 -0.01 0.00 0.01 -0.00 10 1 0.02 -0.02 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 11 1 -0.01 0.01 -0.08 0.00 -0.00 0.04 0.00 -0.00 0.04 12 8 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 -0.01 0.00 -0.04 0.02 -0.00 0.13 14 1 0.00 0.02 -0.01 0.00 0.01 -0.00 0.01 0.08 -0.03 15 1 0.00 -0.01 0.11 0.01 0.00 -0.02 0.01 -0.06 0.45 16 1 0.10 0.02 0.03 -0.42 -0.10 -0.13 0.70 0.16 0.21 17 1 0.00 -0.00 -0.00 0.05 -0.05 0.28 0.04 -0.05 0.28 18 1 -0.23 0.23 0.18 -0.48 0.49 0.37 -0.15 0.15 0.11 19 1 -0.04 0.01 -0.32 0.03 -0.01 0.24 0.02 -0.01 0.17 20 1 0.19 0.79 -0.23 -0.04 -0.17 0.05 -0.04 -0.18 0.05 52 53 54 A A A Frequencies -- 3092.4839 3094.3465 3107.8726 Red. masses -- 1.1012 1.0950 1.1007 Frc consts -- 6.2047 6.1776 6.2640 IR Inten -- 17.3489 27.4661 19.3929 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 0.01 -0.00 -0.00 -0.00 4 6 -0.00 -0.02 0.01 -0.01 -0.07 0.04 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.06 -0.06 0.00 -0.01 0.02 0.04 -0.06 -0.06 8 1 0.10 -0.06 0.69 -0.02 0.01 -0.16 0.06 -0.05 0.38 9 1 -0.15 -0.62 0.17 0.03 0.13 -0.04 0.06 0.22 -0.08 10 1 0.08 -0.07 -0.08 -0.01 0.01 0.01 -0.55 0.56 0.40 11 1 0.01 -0.01 0.06 -0.00 0.00 -0.02 0.01 -0.00 0.04 12 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.01 -0.00 -0.05 -0.04 -0.00 -0.25 -0.00 -0.00 -0.00 14 1 0.04 0.20 -0.07 0.16 0.87 -0.29 0.00 0.01 -0.00 15 1 -0.00 0.00 -0.01 -0.00 0.01 -0.09 -0.00 -0.00 0.00 16 1 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.01 18 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 19 1 0.00 -0.00 0.03 -0.00 0.00 -0.02 -0.00 -0.00 0.01 20 1 -0.01 -0.05 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 112.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 630.058751 906.340199 1400.839754 X 0.995686 0.092752 -0.002559 Y -0.092714 0.995615 0.012449 Z 0.003703 -0.012158 0.999919 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13747 0.09556 0.06183 Rotational constants (GHZ): 2.86440 1.99124 1.28833 Zero-point vibrational energy 467917.1 (Joules/Mol) 111.83488 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.85 215.67 283.09 401.79 439.69 (Kelvin) 466.02 566.87 616.81 721.57 824.73 956.09 1041.05 1189.89 1207.55 1246.18 1299.81 1356.37 1405.39 1437.65 1532.62 1547.49 1572.84 1632.50 1646.02 1676.44 1783.02 1819.97 1845.46 1894.76 1932.60 1935.53 1976.31 1985.25 1997.61 2039.21 2119.61 2141.21 2148.89 2149.69 2156.27 2169.15 2545.92 4276.93 4317.00 4324.92 4328.03 4340.85 4364.52 4388.63 4392.75 4401.95 4449.39 4452.07 4471.54 Zero-point correction= 0.178220 (Hartree/Particle) Thermal correction to Energy= 0.186156 Thermal correction to Enthalpy= 0.187101 Thermal correction to Gibbs Free Energy= 0.146076 Sum of electronic and zero-point Energies= -349.136400 Sum of electronic and thermal Energies= -349.128464 Sum of electronic and thermal Enthalpies= -349.127520 Sum of electronic and thermal Free Energies= -349.168545 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.815 30.499 86.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.058 Rotational 0.889 2.981 28.172 Vibrational 115.038 24.537 18.115 Vibration 1 0.601 1.960 3.779 Vibration 2 0.618 1.903 2.674 Vibration 3 0.636 1.844 2.163 Vibration 4 0.680 1.712 1.538 Vibration 5 0.696 1.663 1.386 Vibration 6 0.708 1.628 1.290 Vibration 7 0.761 1.483 0.985 Vibration 8 0.790 1.408 0.863 Vibration 9 0.857 1.247 0.654 Vibration 10 0.929 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.645594D-67 -67.190040 -154.710785 Total V=0 0.610236D+15 14.785498 34.044867 Vib (Bot) 0.432301D-80 -80.364214 -185.045440 Vib (Bot) 1 0.242995D+01 0.385597 0.887871 Vib (Bot) 2 0.135274D+01 0.131215 0.302134 Vib (Bot) 3 0.101464D+01 0.006314 0.014539 Vib (Bot) 4 0.688742D+00 -0.161944 -0.372889 Vib (Bot) 5 0.620328D+00 -0.207379 -0.477508 Vib (Bot) 6 0.579010D+00 -0.237314 -0.546436 Vib (Bot) 7 0.454363D+00 -0.342597 -0.788859 Vib (Bot) 8 0.406842D+00 -0.390574 -0.899330 Vib (Bot) 9 0.327273D+00 -0.485090 -1.116962 Vib (Bot) 10 0.267643D+00 -0.572444 -1.318101 Vib (V=0) 0.408625D+02 1.611325 3.710212 Vib (V=0) 1 0.298086D+01 0.474341 1.092211 Vib (V=0) 2 0.194219D+01 0.288292 0.663816 Vib (V=0) 3 0.163115D+01 0.212494 0.489286 Vib (V=0) 4 0.135110D+01 0.130686 0.300916 Vib (V=0) 5 0.129675D+01 0.112855 0.259859 Vib (V=0) 6 0.126502D+01 0.102097 0.235086 Vib (V=0) 7 0.117561D+01 0.070262 0.161785 Vib (V=0) 8 0.114461D+01 0.058657 0.135063 Vib (V=0) 9 0.109758D+01 0.040438 0.093112 Vib (V=0) 10 0.106713D+01 0.028216 0.064970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.466442D+08 7.668797 17.658058 Rotational 0.320167D+06 5.505376 12.676597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004507 0.000007682 -0.000000619 2 6 0.000008194 0.000005867 -0.000002554 3 6 -0.000008393 -0.000009653 0.000002159 4 6 0.000009534 0.000014736 -0.000006581 5 6 0.000005352 0.000002922 -0.000000658 6 6 -0.000013544 -0.000018505 -0.000000980 7 6 -0.000009525 0.000001140 -0.000011624 8 1 0.000000998 -0.000001161 0.000002051 9 1 0.000000894 -0.000001121 0.000004461 10 1 -0.000001544 -0.000001377 0.000002558 11 1 0.000002971 0.000008596 0.000006905 12 8 -0.000004712 -0.000000690 -0.000000614 13 1 -0.000002591 -0.000004292 0.000000942 14 1 0.000001542 -0.000000513 -0.000002975 15 1 0.000001433 0.000000462 0.000000837 16 1 0.000005589 0.000002137 0.000000325 17 1 0.000003271 -0.000001526 0.000002017 18 1 -0.000000489 -0.000002483 0.000000792 19 1 -0.000002434 -0.000003571 0.000001597 20 1 -0.000001054 0.000001348 0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018505 RMS 0.000005508 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008786 RMS 0.000002304 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 --- 0.00185 0.00253 0.00345 0.00475 0.01401 Eigenvalues --- 0.01724 0.03178 0.03428 0.03627 0.03913 Eigenvalues --- 0.03935 0.04005 0.04136 0.04421 0.04498 Eigenvalues --- 0.04769 0.05233 0.05754 0.06040 0.06610 Eigenvalues --- 0.07030 0.07361 0.07815 0.08068 0.08689 Eigenvalues --- 0.10179 0.12209 0.12249 0.14348 0.14874 Eigenvalues --- 0.17327 0.18645 0.20004 0.21240 0.23309 Eigenvalues --- 0.23548 0.25585 0.26387 0.27648 0.29285 Eigenvalues --- 0.29752 0.31926 0.32076 0.32134 0.32324 Eigenvalues --- 0.32513 0.33060 0.33195 0.33266 0.33518 Eigenvalues --- 0.33550 0.34010 0.34463 0.82597 Angle between quadratic step and forces= 70.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013239 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 2.89331 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R2 2.92259 -0.00001 0.00000 -0.00005 -0.00005 2.92254 R3 2.07223 0.00000 0.00000 0.00001 0.00001 2.07224 R4 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R5 2.89283 -0.00000 0.00000 -0.00002 -0.00002 2.89282 R6 2.07235 -0.00000 0.00000 -0.00001 -0.00001 2.07234 R7 2.06675 0.00000 0.00000 0.00001 0.00001 2.06676 R8 2.90989 0.00001 0.00000 0.00005 0.00005 2.90994 R9 2.07029 -0.00000 0.00000 -0.00000 -0.00000 2.07029 R10 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R11 2.87125 -0.00000 0.00000 -0.00002 -0.00002 2.87123 R12 2.07360 -0.00000 0.00000 -0.00001 -0.00001 2.07359 R13 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06055 R14 2.88640 0.00000 0.00000 0.00003 0.00003 2.88643 R15 2.28963 -0.00000 0.00000 -0.00001 -0.00001 2.28962 R16 2.88186 0.00000 0.00000 0.00002 0.00002 2.88188 R17 2.07876 0.00001 0.00000 0.00003 0.00003 2.07879 R18 2.06340 0.00000 0.00000 0.00000 0.00000 2.06341 R19 2.06481 -0.00000 0.00000 -0.00002 -0.00002 2.06479 R20 2.06036 -0.00000 0.00000 -0.00000 -0.00000 2.06036 A1 1.96668 -0.00000 0.00000 0.00004 0.00004 1.96672 A2 1.91153 -0.00000 0.00000 -0.00002 -0.00002 1.91151 A3 1.92820 0.00000 0.00000 -0.00002 -0.00002 1.92817 A4 1.89627 0.00000 0.00000 0.00003 0.00003 1.89630 A5 1.90067 -0.00000 0.00000 -0.00001 -0.00001 1.90066 A6 1.85699 -0.00000 0.00000 -0.00001 -0.00001 1.85698 A7 1.94348 0.00000 0.00000 0.00004 0.00004 1.94351 A8 1.91003 0.00000 0.00000 0.00001 0.00001 1.91005 A9 1.91845 -0.00000 0.00000 -0.00004 -0.00004 1.91841 A10 1.91060 -0.00000 0.00000 -0.00002 -0.00002 1.91057 A11 1.92085 0.00000 0.00000 0.00002 0.00002 1.92087 A12 1.85847 0.00000 0.00000 -0.00001 -0.00001 1.85846 A13 1.94435 -0.00000 0.00000 -0.00005 -0.00005 1.94430 A14 1.90921 0.00000 0.00000 0.00004 0.00004 1.90925 A15 1.93275 0.00000 0.00000 0.00002 0.00002 1.93277 A16 1.90196 0.00000 0.00000 0.00002 0.00002 1.90199 A17 1.91396 -0.00000 0.00000 -0.00004 -0.00004 1.91393 A18 1.85943 -0.00000 0.00000 0.00000 0.00000 1.85943 A19 1.94662 -0.00000 0.00000 -0.00005 -0.00005 1.94657 A20 1.90388 -0.00000 0.00000 -0.00008 -0.00008 1.90380 A21 1.95546 0.00000 0.00000 0.00001 0.00001 1.95547 A22 1.88047 0.00000 0.00000 0.00006 0.00006 1.88053 A23 1.89258 -0.00000 0.00000 0.00002 0.00002 1.89259 A24 1.88228 0.00000 0.00000 0.00005 0.00005 1.88232 A25 2.01394 -0.00000 0.00000 -0.00001 -0.00001 2.01394 A26 2.12882 0.00000 0.00000 0.00001 0.00001 2.12882 A27 2.14034 -0.00000 0.00000 -0.00000 -0.00000 2.14034 A28 1.91154 0.00000 0.00000 0.00005 0.00005 1.91159 A29 1.96875 -0.00000 0.00000 0.00002 0.00002 1.96876 A30 1.86542 0.00000 0.00000 0.00004 0.00004 1.86545 A31 1.96692 -0.00000 0.00000 -0.00004 -0.00004 1.96688 A32 1.83992 -0.00000 0.00000 -0.00010 -0.00010 1.83982 A33 1.90402 0.00000 0.00000 0.00003 0.00003 1.90406 A34 1.93606 -0.00000 0.00000 -0.00004 -0.00004 1.93602 A35 1.92637 -0.00000 0.00000 0.00001 0.00001 1.92638 A36 1.94281 -0.00000 0.00000 -0.00003 -0.00003 1.94278 A37 1.89024 0.00000 0.00000 0.00004 0.00004 1.89028 A38 1.87214 0.00000 0.00000 -0.00001 -0.00001 1.87213 A39 1.89434 0.00000 0.00000 0.00003 0.00003 1.89438 D1 -0.98154 -0.00000 0.00000 0.00011 0.00011 -0.98143 D2 1.13313 -0.00000 0.00000 0.00011 0.00011 1.13324 D3 -3.11486 -0.00000 0.00000 0.00009 0.00009 -3.11477 D4 1.13131 0.00000 0.00000 0.00016 0.00016 1.13146 D5 -3.03721 0.00000 0.00000 0.00016 0.00016 -3.03705 D6 -1.00201 0.00000 0.00000 0.00014 0.00014 -1.00188 D7 -3.11192 0.00000 0.00000 0.00012 0.00012 -3.11180 D8 -0.99726 0.00000 0.00000 0.00012 0.00012 -0.99714 D9 1.03794 -0.00000 0.00000 0.00010 0.00010 1.03804 D10 0.92084 -0.00000 0.00000 -0.00018 -0.00018 0.92066 D11 3.12658 -0.00000 0.00000 -0.00018 -0.00018 3.12641 D12 -1.06410 0.00000 0.00000 -0.00010 -0.00010 -1.06420 D13 -1.20068 -0.00000 0.00000 -0.00020 -0.00020 -1.20088 D14 1.00506 -0.00000 0.00000 -0.00020 -0.00020 1.00486 D15 3.09756 0.00000 0.00000 -0.00012 -0.00012 3.09744 D16 3.06669 -0.00000 0.00000 -0.00019 -0.00019 3.06649 D17 -1.01076 -0.00000 0.00000 -0.00019 -0.00019 -1.01095 D18 1.08175 0.00000 0.00000 -0.00012 -0.00012 1.08163 D19 0.96096 0.00000 0.00000 0.00005 0.00005 0.96102 D20 -1.14290 0.00000 0.00000 0.00003 0.00003 -1.14287 D21 3.09608 -0.00000 0.00000 -0.00001 -0.00001 3.09607 D22 -1.15337 0.00000 0.00000 0.00003 0.00003 -1.15334 D23 3.02594 -0.00000 0.00000 0.00001 0.00001 3.02595 D24 0.98174 -0.00000 0.00000 -0.00003 -0.00003 0.98171 D25 3.09290 0.00000 0.00000 0.00004 0.00004 3.09294 D26 0.98903 -0.00000 0.00000 0.00002 0.00002 0.98905 D27 -1.05517 -0.00000 0.00000 -0.00002 -0.00002 -1.05519 D28 -0.91129 -0.00000 0.00000 -0.00015 -0.00015 -0.91145 D29 1.16379 0.00000 0.00000 -0.00017 -0.00017 1.16363 D30 -3.03660 -0.00000 0.00000 -0.00015 -0.00015 -3.03675 D31 1.19683 -0.00000 0.00000 -0.00012 -0.00012 1.19671 D32 -3.01127 0.00000 0.00000 -0.00013 -0.00013 -3.01140 D33 -0.92848 0.00000 0.00000 -0.00012 -0.00012 -0.92859 D34 -3.05719 -0.00000 0.00000 -0.00013 -0.00013 -3.05732 D35 -0.98211 -0.00000 0.00000 -0.00014 -0.00014 -0.98225 D36 1.10069 -0.00000 0.00000 -0.00012 -0.00012 1.10056 D37 0.90407 -0.00000 0.00000 0.00010 0.00010 0.90417 D38 -2.22435 -0.00000 0.00000 0.00010 0.00010 -2.22425 D39 -1.18491 0.00000 0.00000 0.00019 0.00019 -1.18472 D40 1.96986 0.00000 0.00000 0.00019 0.00019 1.97005 D41 3.06536 -0.00000 0.00000 0.00009 0.00009 3.06545 D42 -0.06306 -0.00000 0.00000 0.00010 0.00010 -0.06296 D43 -0.89434 0.00000 0.00000 0.00005 0.00005 -0.89429 D44 -3.10112 -0.00000 0.00000 0.00002 0.00002 -3.10110 D45 1.10703 0.00000 0.00000 0.00007 0.00007 1.10710 D46 2.23399 0.00000 0.00000 0.00005 0.00005 2.23404 D47 0.02720 0.00000 0.00000 0.00002 0.00002 0.02722 D48 -2.04783 0.00000 0.00000 0.00006 0.00006 -2.04777 D49 -1.07639 -0.00000 0.00000 -0.00028 -0.00028 -1.07666 D50 1.01879 -0.00000 0.00000 -0.00025 -0.00025 1.01854 D51 3.12355 0.00000 0.00000 -0.00022 -0.00022 3.12333 D52 1.09940 0.00000 0.00000 -0.00023 -0.00023 1.09917 D53 -3.08861 0.00000 0.00000 -0.00020 -0.00020 -3.08880 D54 -0.98385 0.00000 0.00000 -0.00017 -0.00017 -0.98402 D55 3.13667 -0.00000 0.00000 -0.00036 -0.00036 3.13632 D56 -1.05133 -0.00000 0.00000 -0.00033 -0.00033 -1.05166 D57 1.05342 -0.00000 0.00000 -0.00030 -0.00030 1.05313 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-4.761338D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5466 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5308 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0966 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5398 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0932 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5194 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0904 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5274 -DE/DX = 0.0 ! ! R15 R(5,12) 1.2116 -DE/DX = 0.0 ! ! R16 R(6,7) 1.525 -DE/DX = 0.0 ! ! R17 R(6,11) 1.1 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0926 -DE/DX = 0.0 ! ! R20 R(7,10) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6826 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.5225 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.4775 -DE/DX = 0.0 ! ! A4 A(6,1,19) 108.6483 -DE/DX = 0.0 ! ! A5 A(6,1,20) 108.9005 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.3979 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.353 -DE/DX = 0.0 ! ! A8 A(1,2,17) 109.4369 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.9192 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.4693 -DE/DX = 0.0 ! ! A11 A(3,2,18) 110.0564 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.4824 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4031 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.3899 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.7381 -DE/DX = 0.0 ! ! A16 A(4,3,15) 108.9744 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.6621 -DE/DX = 0.0 ! ! A18 A(15,3,16) 106.5373 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5331 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.0845 -DE/DX = 0.0 ! ! A21 A(3,4,14) 112.0398 -DE/DX = 0.0 ! ! A22 A(5,4,13) 107.7431 -DE/DX = 0.0 ! ! A23 A(5,4,14) 108.4366 -DE/DX = 0.0 ! ! A24 A(13,4,14) 107.8465 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.3905 -DE/DX = 0.0 ! ! A26 A(4,5,12) 121.9723 -DE/DX = 0.0 ! ! A27 A(6,5,12) 122.6327 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.523 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.8009 -DE/DX = 0.0 ! ! A30 A(1,6,11) 106.8805 -DE/DX = 0.0 ! ! A31 A(5,6,7) 112.6959 -DE/DX = 0.0 ! ! A32 A(5,6,11) 105.4197 -DE/DX = 0.0 ! ! A33 A(7,6,11) 109.0925 -DE/DX = 0.0 ! ! A34 A(6,7,8) 110.9283 -DE/DX = 0.0 ! ! A35 A(6,7,9) 110.3731 -DE/DX = 0.0 ! ! A36 A(6,7,10) 111.3148 -DE/DX = 0.0 ! ! A37 A(8,7,9) 108.303 -DE/DX = 0.0 ! ! A38 A(8,7,10) 107.2658 -DE/DX = 0.0 ! ! A39 A(9,7,10) 108.5378 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -56.2379 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 64.9236 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -178.4682 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 64.8191 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -174.0194 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -57.4112 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -178.3001 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -57.1385 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 59.4697 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.7604 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 179.14 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -60.9682 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -68.7941 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 57.5856 -DE/DX = 0.0 ! ! D15 D(19,1,6,11) 177.4773 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 175.7082 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -57.9122 -DE/DX = 0.0 ! ! D18 D(20,1,6,11) 61.9796 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.0591 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -65.4836 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 177.3922 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -66.0835 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 173.3738 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 56.2495 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 177.2101 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) 56.6674 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -60.4569 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.2132 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 66.6804 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -173.9842 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 68.5733 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) -172.5331 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) -53.1977 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) -175.1643 -DE/DX = 0.0 ! ! D35 D(16,3,4,13) -56.2707 -DE/DX = 0.0 ! ! D36 D(16,3,4,14) 63.0646 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 51.7996 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -127.4458 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) -67.8901 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) 112.8645 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 175.6322 -DE/DX = 0.0 ! ! D42 D(14,4,5,12) -3.6132 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -51.2419 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) -177.6812 -DE/DX = 0.0 ! ! D45 D(4,5,6,11) 63.428 -DE/DX = 0.0 ! ! D46 D(12,5,6,1) 127.998 -DE/DX = 0.0 ! ! D47 D(12,5,6,7) 1.5587 -DE/DX = 0.0 ! ! D48 D(12,5,6,11) -117.3321 -DE/DX = 0.0 ! ! D49 D(1,6,7,8) -61.6725 -DE/DX = 0.0 ! ! D50 D(1,6,7,9) 58.3725 -DE/DX = 0.0 ! ! D51 D(1,6,7,10) 178.9661 -DE/DX = 0.0 ! ! D52 D(5,6,7,8) 62.9909 -DE/DX = 0.0 ! ! D53 D(5,6,7,9) -176.9641 -DE/DX = 0.0 ! ! D54 D(5,6,7,10) -56.3705 -DE/DX = 0.0 ! ! D55 D(11,6,7,8) 179.7182 -DE/DX = 0.0 ! ! D56 D(11,6,7,9) -60.2368 -DE/DX = 0.0 ! ! D57 D(11,6,7,10) 60.3568 -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 0.127494D+01 0.324059D+01 0.108094D+02 x -0.105299D+01 -0.267643D+01 -0.892762D+01 y -0.158732D+00 -0.403457D+00 -0.134579D+01 z 0.701070D+00 0.178194D+01 0.594392D+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 0.832366D+02 0.123344D+02 0.137239D+02 aniso 0.210172D+02 0.311443D+01 0.346528D+01 xx 0.855372D+02 0.126753D+02 0.141032D+02 yx 0.520318D+01 0.771031D+00 0.857888D+00 yy 0.723036D+02 0.107143D+02 0.119213D+02 zx -0.649850D+00 -0.962979D-01 -0.107146D+00 zy -0.448079D+01 -0.663984D+00 -0.738782D+00 zz 0.918688D+02 0.136136D+02 0.151471D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01594774 -0.01431836 0.00826793 6 2.40445173 0.32560146 1.60536455 6 4.78092479 0.34219969 -0.04405521 6 4.60898826 2.35975463 -2.13388469 6 2.17794294 2.11114309 -3.64128695 6 -0.24512503 2.01814170 -2.07559446 6 -2.60223414 1.66116239 -3.69477186 1 -2.54930402 -0.14851861 -4.68466569 1 -4.29729329 1.70646124 -2.51657472 1 -2.75889437 3.13609348 -5.12485048 1 -0.35289956 3.85804298 -1.11414795 8 2.17747262 1.97013688 -5.92656921 1 4.62262666 4.24133918 -1.26252977 1 6.19918041 2.25728185 -3.44028537 1 5.02138813 -1.51734022 -0.92177469 1 6.46603072 0.67274034 1.10424410 1 2.28218917 2.10619208 2.65853915 1 2.52992564 -1.18146274 3.01407796 1 0.04220047 -1.88257263 -0.88788592 1 -1.66781777 0.03469939 1.20601734 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.127494D+01 0.324059D+01 0.108094D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.127494D+01 0.324059D+01 0.108094D+02 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 0.832366D+02 0.123344D+02 0.137239D+02 aniso 0.210172D+02 0.311443D+01 0.346528D+01 xx 0.893014D+02 0.132331D+02 0.147238D+02 yx 0.790808D+00 0.117186D+00 0.130387D+00 yy 0.708878D+02 0.105045D+02 0.116878D+02 zx 0.355605D+01 0.526952D+00 0.586313D+00 zy -0.442609D+01 -0.655880D+00 -0.729764D+00 zz 0.895204D+02 0.132656D+02 0.147599D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H12O1\ESSELMAN\14-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H12O (S)-2-methylcyclohexanone\\0,1\C,0.0016141328,-0. 0086057871,0.0084325168\C,-0.0006746327,-0.0196051818,1.539462415\C,1. 4237230171,0.0143257544,2.0992432389\C,2.2153153603,1.2150134473,1.548 9108115\C,2.1625932035,1.2694320538,0.0314035513\C,0.7636661454,1.2026 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THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 48 minutes 7.0 seconds. Elapsed time: 0 days 0 hours 48 minutes 16.5 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 08:17:51 2025.