Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199225/Gau-1654542.inp" -scrdir="/scratch/webmo-1704971/199225/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1654543. 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; -------------------------------------- C8H14O (R,S)-2,6-dimethylcyclohexanone -------------------------------------- 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 C 4 B13 3 A12 2 D11 0 H 14 B14 4 A13 3 D12 0 H 14 B15 4 A14 3 D13 0 H 14 B16 4 A15 3 D14 0 H 3 B17 2 A16 1 D15 0 H 3 B18 2 A17 1 D16 0 H 2 B19 1 A18 6 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53509 B2 1.53509 B3 1.53728 B4 1.52374 B5 1.53728 B6 1.53698 B7 1.1143 B8 1.11442 B9 1.11465 B10 1.11686 B11 1.21004 B12 1.11686 B13 1.53698 B14 1.1143 B15 1.11465 B16 1.11442 B17 1.11568 B18 1.11649 B19 1.11613 B20 1.11681 B21 1.11568 B22 1.11649 A1 111.01853 A2 111.4625 A3 110.05867 A4 111.4625 A5 111.02952 A6 111.25172 A7 111.05084 A8 111.44356 A9 108.74706 A10 121.96902 A11 108.74706 A12 111.02952 A13 111.25172 A14 111.44356 A15 111.05084 A16 109.27196 A17 109.58589 A18 109.59191 A19 109.77317 A20 109.27196 A21 109.58589 D1 57.39413 D2 -53.06819 D3 -57.39413 D4 178.89918 D5 -62.32964 D6 57.59138 D7 177.03172 D8 -62.36278 D9 130.80281 D10 62.36278 D11 -178.89918 D12 62.32964 D13 -177.03172 D14 -57.59138 D15 -63.57378 D16 179.27836 D17 63.80764 D18 -178.94444 D19 63.57378 D20 -179.27836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 estimate D2E/DX2 ! ! R2 R(1,6) 1.5373 estimate D2E/DX2 ! ! R3 R(1,22) 1.1157 estimate D2E/DX2 ! ! R4 R(1,23) 1.1165 estimate D2E/DX2 ! ! R5 R(2,3) 1.5351 estimate D2E/DX2 ! ! R6 R(2,20) 1.1161 estimate D2E/DX2 ! ! R7 R(2,21) 1.1168 estimate D2E/DX2 ! ! R8 R(3,4) 1.5373 estimate D2E/DX2 ! ! R9 R(3,18) 1.1157 estimate D2E/DX2 ! ! R10 R(3,19) 1.1165 estimate D2E/DX2 ! ! R11 R(4,5) 1.5237 estimate D2E/DX2 ! ! R12 R(4,13) 1.1169 estimate D2E/DX2 ! ! R13 R(4,14) 1.537 estimate D2E/DX2 ! ! R14 R(5,6) 1.5237 estimate D2E/DX2 ! ! R15 R(5,12) 1.21 estimate D2E/DX2 ! ! R16 R(6,7) 1.537 estimate D2E/DX2 ! ! R17 R(6,11) 1.1169 estimate D2E/DX2 ! ! R18 R(7,8) 1.1143 estimate D2E/DX2 ! ! R19 R(7,9) 1.1144 estimate D2E/DX2 ! ! R20 R(7,10) 1.1146 estimate D2E/DX2 ! ! R21 R(14,15) 1.1143 estimate D2E/DX2 ! ! R22 R(14,16) 1.1146 estimate D2E/DX2 ! ! R23 R(14,17) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.4625 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.272 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.5859 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.3464 estimate D2E/DX2 ! ! A5 A(6,1,23) 109.9062 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.167 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.0185 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.5919 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.7732 estimate D2E/DX2 ! ! A10 A(3,2,20) 109.5919 estimate D2E/DX2 ! ! A11 A(3,2,21) 109.7732 estimate D2E/DX2 ! ! A12 A(20,2,21) 107.0056 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.4625 estimate D2E/DX2 ! ! A14 A(2,3,18) 109.272 estimate D2E/DX2 ! ! A15 A(2,3,19) 109.5859 estimate D2E/DX2 ! ! A16 A(4,3,18) 109.3464 estimate D2E/DX2 ! ! A17 A(4,3,19) 109.9062 estimate D2E/DX2 ! ! A18 A(18,3,19) 107.167 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.0587 estimate D2E/DX2 ! ! A20 A(3,4,13) 108.7471 estimate D2E/DX2 ! ! A21 A(3,4,14) 111.0295 estimate D2E/DX2 ! ! A22 A(5,4,13) 105.768 estimate D2E/DX2 ! ! A23 A(5,4,14) 112.9659 estimate D2E/DX2 ! ! A24 A(13,4,14) 108.0377 estimate D2E/DX2 ! ! A25 A(4,5,6) 116.013 estimate D2E/DX2 ! ! A26 A(4,5,12) 121.969 estimate D2E/DX2 ! ! A27 A(6,5,12) 121.969 estimate D2E/DX2 ! ! A28 A(1,6,5) 110.0587 estimate D2E/DX2 ! ! A29 A(1,6,7) 111.0295 estimate D2E/DX2 ! ! A30 A(1,6,11) 108.7471 estimate D2E/DX2 ! ! A31 A(5,6,7) 112.9659 estimate D2E/DX2 ! ! A32 A(5,6,11) 105.768 estimate D2E/DX2 ! ! A33 A(7,6,11) 108.0377 estimate D2E/DX2 ! ! A34 A(6,7,8) 111.2517 estimate D2E/DX2 ! ! A35 A(6,7,9) 111.0508 estimate D2E/DX2 ! ! A36 A(6,7,10) 111.4436 estimate D2E/DX2 ! ! A37 A(8,7,9) 107.6778 estimate D2E/DX2 ! ! A38 A(8,7,10) 108.0337 estimate D2E/DX2 ! ! A39 A(9,7,10) 107.1962 estimate D2E/DX2 ! ! A40 A(4,14,15) 111.2517 estimate D2E/DX2 ! ! A41 A(4,14,16) 111.4436 estimate D2E/DX2 ! ! A42 A(4,14,17) 111.0508 estimate D2E/DX2 ! ! A43 A(15,14,16) 108.0337 estimate D2E/DX2 ! ! A44 A(15,14,17) 107.6778 estimate D2E/DX2 ! ! A45 A(16,14,17) 107.1962 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.3941 estimate D2E/DX2 ! ! D2 D(6,1,2,20) 63.8076 estimate D2E/DX2 ! ! D3 D(6,1,2,21) -178.9444 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 63.5738 estimate D2E/DX2 ! ! D5 D(22,1,2,20) -175.2245 estimate D2E/DX2 ! ! D6 D(22,1,2,21) -57.9765 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -179.2784 estimate D2E/DX2 ! ! D8 D(23,1,2,20) -58.0766 estimate D2E/DX2 ! ! D9 D(23,1,2,21) 59.1713 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 53.0682 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.8992 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -62.3628 estimate D2E/DX2 ! ! D13 D(22,1,6,5) -67.8562 estimate D2E/DX2 ! ! D14 D(22,1,6,7) 57.9748 estimate D2E/DX2 ! ! D15 D(22,1,6,11) 176.7128 estimate D2E/DX2 ! ! D16 D(23,1,6,5) 174.7669 estimate D2E/DX2 ! ! D17 D(23,1,6,7) -59.4021 estimate D2E/DX2 ! ! D18 D(23,1,6,11) 59.336 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 57.3941 estimate D2E/DX2 ! ! D20 D(1,2,3,18) -63.5738 estimate D2E/DX2 ! ! D21 D(1,2,3,19) 179.2784 estimate D2E/DX2 ! ! D22 D(20,2,3,4) -63.8076 estimate D2E/DX2 ! ! D23 D(20,2,3,18) 175.2245 estimate D2E/DX2 ! ! D24 D(20,2,3,19) 58.0766 estimate D2E/DX2 ! ! D25 D(21,2,3,4) 178.9444 estimate D2E/DX2 ! ! D26 D(21,2,3,18) 57.9765 estimate D2E/DX2 ! ! D27 D(21,2,3,19) -59.1713 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -53.0682 estimate D2E/DX2 ! ! D29 D(2,3,4,13) 62.3628 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -178.8992 estimate D2E/DX2 ! ! D31 D(18,3,4,5) 67.8562 estimate D2E/DX2 ! ! D32 D(18,3,4,13) -176.7128 estimate D2E/DX2 ! ! D33 D(18,3,4,14) -57.9748 estimate D2E/DX2 ! ! D34 D(19,3,4,5) -174.7669 estimate D2E/DX2 ! ! D35 D(19,3,4,13) -59.336 estimate D2E/DX2 ! ! D36 D(19,3,4,14) 59.4021 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 51.6963 estimate D2E/DX2 ! ! D38 D(3,4,5,12) -130.8028 estimate D2E/DX2 ! ! D39 D(13,4,5,6) -65.6021 estimate D2E/DX2 ! ! D40 D(13,4,5,12) 111.8988 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 176.4215 estimate D2E/DX2 ! ! D42 D(14,4,5,12) -6.0776 estimate D2E/DX2 ! ! D43 D(3,4,14,15) 62.3296 estimate D2E/DX2 ! ! D44 D(3,4,14,16) -177.0317 estimate D2E/DX2 ! ! D45 D(3,4,14,17) -57.5914 estimate D2E/DX2 ! ! D46 D(5,4,14,15) -61.8654 estimate D2E/DX2 ! ! D47 D(5,4,14,16) 58.7733 estimate D2E/DX2 ! ! D48 D(5,4,14,17) 178.2136 estimate D2E/DX2 ! ! D49 D(13,4,14,15) -178.5059 estimate D2E/DX2 ! ! D50 D(13,4,14,16) -57.8673 estimate D2E/DX2 ! ! D51 D(13,4,14,17) 61.5731 estimate D2E/DX2 ! ! D52 D(4,5,6,1) -51.6963 estimate D2E/DX2 ! ! D53 D(4,5,6,7) -176.4215 estimate D2E/DX2 ! ! D54 D(4,5,6,11) 65.6021 estimate D2E/DX2 ! ! D55 D(12,5,6,1) 130.8028 estimate D2E/DX2 ! ! D56 D(12,5,6,7) 6.0776 estimate D2E/DX2 ! ! D57 D(12,5,6,11) -111.8988 estimate D2E/DX2 ! ! D58 D(1,6,7,8) -62.3296 estimate D2E/DX2 ! ! D59 D(1,6,7,9) 57.5914 estimate D2E/DX2 ! ! D60 D(1,6,7,10) 177.0317 estimate D2E/DX2 ! ! D61 D(5,6,7,8) 61.8654 estimate D2E/DX2 ! ! D62 D(5,6,7,9) -178.2136 estimate D2E/DX2 ! ! D63 D(5,6,7,10) -58.7733 estimate D2E/DX2 ! ! D64 D(11,6,7,8) 178.5059 estimate D2E/DX2 ! ! D65 D(11,6,7,9) -61.5731 estimate D2E/DX2 ! ! D66 D(11,6,7,10) 57.8673 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= 138 maximum allowed number of steps= 138. 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 1.535090 3 6 0 1.432952 0.000000 2.085681 4 6 0 2.234518 1.205203 1.567786 5 6 0 2.166390 1.263489 0.046687 6 6 0 0.770934 1.205203 -0.562480 7 6 0 0.787945 1.180649 -2.099171 8 1 0 1.313488 0.276086 -2.482870 9 1 0 -0.247604 1.170502 -2.510845 10 1 0 1.299264 2.079373 -2.515446 11 1 0 0.258397 2.142704 -0.237241 12 8 0 3.157781 1.395436 -0.634441 13 1 0 1.747087 2.142704 1.929567 14 6 0 3.675066 1.180649 2.103072 15 1 0 4.221732 0.276086 1.750117 16 1 0 4.247039 2.079373 1.775079 17 1 0 3.687928 1.170502 3.217375 18 1 0 1.944794 -0.943113 1.780237 19 1 0 1.405068 0.013248 3.201745 20 1 0 -0.544741 0.899412 1.909351 21 1 0 -0.549913 -0.895610 1.912904 22 1 0 0.468703 -0.943113 -0.368233 23 1 0 -1.051807 0.013248 -0.374270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535090 0.000000 3 C 2.530497 1.535090 0.000000 4 C 2.983879 2.539026 1.537282 0.000000 5 C 2.508353 2.916333 2.508353 1.523739 0.000000 6 C 1.537282 2.539026 2.983879 2.584591 1.523739 7 C 2.534030 3.901621 4.395788 3.942049 2.551800 8 H 2.822432 4.236211 4.578444 4.256685 2.846237 9 H 2.781317 4.219120 5.032136 4.774658 3.518094 10 H 3.512741 4.734842 5.050944 4.279212 2.825261 11 H 2.171228 2.792688 3.371457 2.835857 2.119923 12 O 3.510176 4.077461 3.510176 2.395497 1.210041 13 H 3.371457 2.792688 2.171228 1.116862 2.119923 14 C 4.395788 3.901621 2.534030 1.536982 2.551800 15 H 4.578444 4.236211 2.822432 2.201255 2.846237 16 H 5.050944 4.734842 3.512741 2.203948 2.825261 17 H 5.032136 4.219120 2.781317 2.198806 3.518094 18 H 2.800166 2.175266 1.115679 2.178150 2.814852 19 H 3.496507 2.179938 1.116491 2.185993 3.478089 20 H 2.179749 1.116134 2.179749 2.816816 3.309427 21 H 2.182596 1.116810 2.182596 3.505079 3.939896 22 H 1.115679 2.175266 2.800166 3.388441 2.814852 23 H 1.116491 2.179938 3.496507 3.999034 3.478089 6 7 8 9 10 6 C 0.000000 7 C 1.536982 0.000000 8 H 2.201255 1.114296 0.000000 9 H 2.198806 1.114423 1.799381 0.000000 10 H 2.203948 1.114647 1.803637 1.794121 0.000000 11 H 1.116862 2.161656 3.104888 2.523983 2.505521 12 O 2.395497 2.794225 2.840959 3.894629 2.731307 13 H 2.835857 4.251616 4.810600 4.963994 4.467964 14 C 3.942049 5.098462 5.236998 6.056044 5.270944 15 H 4.256685 5.236998 5.135763 6.239450 5.476102 16 H 4.279212 5.270944 5.476102 6.276703 5.205572 17 H 4.774658 6.056044 6.239450 6.949886 6.276703 18 H 3.388441 4.571484 4.478736 5.261877 5.291977 19 H 3.999034 5.462909 5.691425 6.058402 6.079995 20 H 2.816816 4.233603 4.809694 4.438458 4.936749 21 H 3.505079 4.711418 4.916093 4.891806 5.646261 22 H 2.178150 2.758338 2.582983 3.093743 3.799445 23 H 2.185993 2.778992 3.179608 2.559479 3.792235 11 12 13 14 15 11 H 0.000000 12 O 3.020365 0.000000 13 H 2.628927 3.020365 0.000000 14 C 4.251616 2.794225 2.161656 0.000000 15 H 4.810600 2.840959 3.104888 1.114296 0.000000 16 H 4.467964 2.731307 2.505521 1.114647 1.803637 17 H 4.963994 3.894629 2.523983 1.114423 1.799381 18 H 4.054185 3.573627 3.095747 2.758338 2.582983 19 H 4.204290 4.438329 2.503995 2.778992 3.179608 20 H 2.607424 4.519467 2.607424 4.233603 4.809694 21 H 3.808916 5.048252 3.808916 4.711418 4.916093 22 H 3.095747 3.573627 4.054185 4.571484 4.478736 23 H 2.503995 4.438329 4.204290 5.462909 5.691425 16 17 18 19 20 16 H 0.000000 17 H 1.794121 0.000000 18 H 3.799445 3.093743 0.000000 19 H 3.792235 2.559479 1.796278 0.000000 20 H 4.936749 4.438458 3.099896 2.501464 0.000000 21 H 5.646261 4.891806 2.498684 2.511789 1.795033 22 H 5.291977 5.261877 2.606677 3.812629 3.099896 23 H 6.079995 6.058402 3.812629 4.338677 2.501464 21 22 23 21 H 0.000000 22 H 2.498684 0.000000 23 H 2.511789 1.796278 0.000000 Stoichiometry C8H14O Framework group CS[SG(C2H2O),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840648 1.012065 1.265248 2 6 0 0.864778 1.881010 0.000000 3 6 0 0.840648 1.012065 -1.265248 4 6 0 -0.390572 0.091954 -1.292295 5 6 0 -0.471188 -0.711324 -0.000000 6 6 0 -0.390572 0.091954 1.292295 7 6 0 -0.390572 -0.792595 2.549231 8 1 0 0.495586 -1.467895 2.567881 9 1 0 -0.363207 -0.172718 3.474943 10 1 0 -1.307193 -1.424557 2.602786 11 1 0 -1.310872 0.724360 1.314464 12 8 0 -0.636473 -1.910023 -0.000000 13 1 0 -1.310872 0.724360 -1.314464 14 6 0 -0.390572 -0.792595 -2.549231 15 1 0 0.495586 -1.467895 -2.567881 16 1 0 -1.307193 -1.424557 -2.602786 17 1 0 -0.363207 -0.172718 -3.474943 18 1 0 1.766885 0.391280 -1.303338 19 1 0 0.845586 1.667160 -2.169338 20 1 0 -0.015941 2.566641 0.000000 21 1 0 1.778564 2.523085 0.000000 22 1 0 1.766885 0.391280 1.303338 23 1 0 0.845586 1.667160 2.169338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1408634 1.5664730 0.9761420 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 196 symmetry adapted cartesian basis functions of A' symmetry. There are 149 symmetry adapted cartesian basis functions of A" symmetry. There are 184 symmetry adapted basis functions of A' symmetry. There are 143 symmetry adapted basis functions of A" symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 476.8107161437 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+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= 327 RedAO= T EigKep= 9.65D-06 NBF= 184 143 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 184 143 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. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. 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) = -388.635882665 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0055 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11361 -10.25531 -10.18821 -10.18819 -10.18277 Alpha occ. eigenvalues -- -10.18276 -10.18021 -10.16577 -10.16577 -1.04840 Alpha occ. eigenvalues -- -0.84443 -0.78965 -0.74792 -0.67928 -0.66947 Alpha occ. eigenvalues -- -0.59191 -0.59172 -0.53093 -0.48402 -0.47271 Alpha occ. eigenvalues -- -0.45382 -0.44515 -0.43475 -0.41367 -0.39414 Alpha occ. eigenvalues -- -0.39164 -0.37802 -0.37705 -0.36228 -0.35681 Alpha occ. eigenvalues -- -0.34265 -0.33770 -0.33059 -0.31888 -0.24770 Alpha virt. eigenvalues -- -0.03219 0.00708 0.00995 0.01151 0.01663 Alpha virt. eigenvalues -- 0.03928 0.04030 0.04510 0.05268 0.05454 Alpha virt. eigenvalues -- 0.06834 0.07234 0.07462 0.08032 0.08580 Alpha virt. eigenvalues -- 0.08647 0.09737 0.10955 0.11676 0.12443 Alpha virt. eigenvalues -- 0.12781 0.12883 0.13537 0.13897 0.13975 Alpha virt. eigenvalues -- 0.15537 0.15867 0.17242 0.17736 0.18006 Alpha virt. eigenvalues -- 0.18159 0.18391 0.18904 0.19346 0.20284 Alpha virt. eigenvalues -- 0.21514 0.21542 0.21828 0.21937 0.22244 Alpha virt. eigenvalues -- 0.22344 0.23313 0.24820 0.24844 0.26776 Alpha virt. eigenvalues -- 0.26911 0.27846 0.28258 0.28647 0.28915 Alpha virt. eigenvalues -- 0.30388 0.30778 0.32085 0.32298 0.33038 Alpha virt. eigenvalues -- 0.34345 0.35560 0.37468 0.38129 0.39812 Alpha virt. eigenvalues -- 0.40259 0.41230 0.44298 0.44360 0.45182 Alpha virt. eigenvalues -- 0.48833 0.49311 0.51367 0.51616 0.53792 Alpha virt. eigenvalues -- 0.54541 0.54849 0.54863 0.55352 0.55517 Alpha virt. eigenvalues -- 0.56394 0.56741 0.59227 0.60761 0.61129 Alpha virt. eigenvalues -- 0.61717 0.62016 0.63390 0.64611 0.64966 Alpha virt. eigenvalues -- 0.65665 0.67020 0.67043 0.68562 0.69128 Alpha virt. eigenvalues -- 0.70140 0.71769 0.72172 0.72490 0.72779 Alpha virt. eigenvalues -- 0.74029 0.74291 0.75956 0.77657 0.81880 Alpha virt. eigenvalues -- 0.82197 0.82246 0.87179 0.88396 0.88429 Alpha virt. eigenvalues -- 0.88747 0.89942 0.91072 0.93555 0.94427 Alpha virt. eigenvalues -- 0.96084 0.98851 1.02926 1.04331 1.07027 Alpha virt. eigenvalues -- 1.08982 1.11035 1.13611 1.14188 1.14632 Alpha virt. eigenvalues -- 1.15900 1.16369 1.20063 1.21226 1.21995 Alpha virt. eigenvalues -- 1.22589 1.25201 1.26600 1.26964 1.28260 Alpha virt. eigenvalues -- 1.28577 1.30890 1.30931 1.31788 1.32764 Alpha virt. eigenvalues -- 1.35345 1.36453 1.38089 1.39125 1.39783 Alpha virt. eigenvalues -- 1.40234 1.42452 1.42962 1.46188 1.47825 Alpha virt. eigenvalues -- 1.48026 1.48963 1.52717 1.54440 1.58068 Alpha virt. eigenvalues -- 1.64261 1.72050 1.74995 1.75300 1.76540 Alpha virt. eigenvalues -- 1.79200 1.79558 1.80548 1.83334 1.88535 Alpha virt. eigenvalues -- 1.89239 1.94248 1.95490 1.97570 1.98742 Alpha virt. eigenvalues -- 1.99549 2.03833 2.05262 2.06717 2.13633 Alpha virt. eigenvalues -- 2.14729 2.15744 2.19029 2.19766 2.19822 Alpha virt. eigenvalues -- 2.23525 2.24242 2.25508 2.27560 2.29371 Alpha virt. eigenvalues -- 2.30067 2.31914 2.32796 2.33951 2.34852 Alpha virt. eigenvalues -- 2.36460 2.39588 2.40775 2.42989 2.44232 Alpha virt. eigenvalues -- 2.45818 2.47524 2.52750 2.53654 2.54841 Alpha virt. eigenvalues -- 2.59719 2.61733 2.66883 2.67842 2.71687 Alpha virt. eigenvalues -- 2.72640 2.75409 2.76893 2.78719 2.83813 Alpha virt. eigenvalues -- 2.83904 2.85599 2.85696 2.89082 2.90857 Alpha virt. eigenvalues -- 2.91167 2.95336 3.00152 3.00395 3.02760 Alpha virt. eigenvalues -- 3.13164 3.14008 3.23773 3.26971 3.27403 Alpha virt. eigenvalues -- 3.29103 3.30497 3.33851 3.34079 3.35397 Alpha virt. eigenvalues -- 3.36603 3.39801 3.40044 3.44184 3.44371 Alpha virt. eigenvalues -- 3.47896 3.49028 3.49349 3.51807 3.52962 Alpha virt. eigenvalues -- 3.56385 3.56870 3.57572 3.59018 3.60297 Alpha virt. eigenvalues -- 3.62287 3.62555 3.64976 3.66051 3.66975 Alpha virt. eigenvalues -- 3.67597 3.73847 3.74372 3.75926 3.77388 Alpha virt. eigenvalues -- 3.78493 3.79416 3.82588 3.86640 3.88907 Alpha virt. eigenvalues -- 3.91523 3.99161 4.05180 4.10925 4.13251 Alpha virt. eigenvalues -- 4.16860 4.18880 4.20688 4.21111 4.22073 Alpha virt. eigenvalues -- 4.23309 4.23471 4.26677 4.30469 4.37085 Alpha virt. eigenvalues -- 4.44488 4.44777 4.54450 4.56248 4.59038 Alpha virt. eigenvalues -- 5.12750 5.40718 6.03264 6.85228 6.89017 Alpha virt. eigenvalues -- 7.08970 7.25431 7.27796 23.80495 23.90160 Alpha virt. eigenvalues -- 23.90788 23.95851 23.96798 24.05444 24.09085 Alpha virt. eigenvalues -- 24.10979 50.05620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.673609 -0.173814 -0.017340 0.055763 -0.000039 0.000678 2 C -0.173814 5.989237 -0.173814 0.026484 0.160584 0.026484 3 C -0.017340 -0.173814 5.673609 0.000678 -0.000039 0.055763 4 C 0.055763 0.026484 0.000678 5.302643 -0.073636 0.111635 5 C -0.000039 0.160584 -0.000039 -0.073636 5.625657 -0.073636 6 C 0.000678 0.026484 0.055763 0.111635 -0.073636 5.302643 7 C -0.019551 -0.091922 0.021272 -0.097127 -0.062113 0.177199 8 H -0.005100 -0.010960 0.002691 0.002128 -0.035800 -0.031493 9 H -0.029535 0.006752 -0.000313 0.001771 0.044072 -0.050707 10 H 0.022608 -0.001685 0.000562 -0.001109 -0.019945 -0.036685 11 H -0.045729 -0.024339 0.021840 -0.002182 -0.082809 0.437289 12 O -0.047590 0.011857 -0.047590 0.066993 0.327517 0.066993 13 H 0.021840 -0.024339 -0.045729 0.437289 -0.082809 -0.002182 14 C 0.021272 -0.091922 -0.019551 0.177199 -0.062113 -0.097127 15 H 0.002691 -0.010960 -0.005100 -0.031493 -0.035800 0.002128 16 H 0.000562 -0.001685 0.022608 -0.036685 -0.019945 -0.001109 17 H -0.000313 0.006752 -0.029535 -0.050707 0.044072 0.001771 18 H 0.001374 -0.067535 0.466951 -0.081588 0.011585 0.003522 19 H 0.016189 -0.016480 0.401783 -0.050018 0.011029 -0.003009 20 H -0.073176 0.465679 -0.073176 -0.010676 0.028282 -0.010676 21 H -0.030743 0.411812 -0.030743 0.003753 -0.004158 0.003753 22 H 0.466951 -0.067535 0.001374 0.003522 0.011585 -0.081588 23 H 0.401783 -0.016480 0.016189 -0.003009 0.011029 -0.050018 7 8 9 10 11 12 1 C -0.019551 -0.005100 -0.029535 0.022608 -0.045729 -0.047590 2 C -0.091922 -0.010960 0.006752 -0.001685 -0.024339 0.011857 3 C 0.021272 0.002691 -0.000313 0.000562 0.021840 -0.047590 4 C -0.097127 0.002128 0.001771 -0.001109 -0.002182 0.066993 5 C -0.062113 -0.035800 0.044072 -0.019945 -0.082809 0.327517 6 C 0.177199 -0.031493 -0.050707 -0.036685 0.437289 0.066993 7 C 5.455218 0.451351 0.389216 0.417218 -0.000022 -0.044761 8 H 0.451351 0.542233 -0.032953 -0.026000 0.006992 -0.003640 9 H 0.389216 -0.032953 0.583363 -0.029071 -0.006086 0.000577 10 H 0.417218 -0.026000 -0.029071 0.543857 -0.006274 -0.003491 11 H -0.000022 0.006992 -0.006086 -0.006274 0.613887 -0.002301 12 O -0.044761 -0.003640 0.000577 -0.003491 -0.002301 8.190696 13 H -0.000034 -0.000024 -0.000006 0.000051 -0.002203 -0.002301 14 C -0.016267 -0.000396 0.000650 -0.000859 -0.000034 -0.044761 15 H -0.000396 -0.000001 -0.000000 0.000004 -0.000024 -0.003640 16 H -0.000859 0.000004 -0.000000 0.000004 0.000051 -0.003491 17 H 0.000650 -0.000000 -0.000000 -0.000000 -0.000006 0.000577 18 H 0.004242 -0.000064 0.000007 0.000009 -0.000435 -0.000074 19 H -0.000382 -0.000004 -0.000001 -0.000003 -0.000073 -0.000729 20 H 0.003604 0.000003 0.000043 -0.000001 0.000601 -0.000630 21 H -0.001531 0.000034 -0.000038 0.000016 0.000074 0.000115 22 H -0.002639 0.003385 0.000280 -0.000264 0.007414 -0.000074 23 H -0.013515 -0.000200 0.004274 -0.000097 -0.008262 -0.000729 13 14 15 16 17 18 1 C 0.021840 0.021272 0.002691 0.000562 -0.000313 0.001374 2 C -0.024339 -0.091922 -0.010960 -0.001685 0.006752 -0.067535 3 C -0.045729 -0.019551 -0.005100 0.022608 -0.029535 0.466951 4 C 0.437289 0.177199 -0.031493 -0.036685 -0.050707 -0.081588 5 C -0.082809 -0.062113 -0.035800 -0.019945 0.044072 0.011585 6 C -0.002182 -0.097127 0.002128 -0.001109 0.001771 0.003522 7 C -0.000034 -0.016267 -0.000396 -0.000859 0.000650 0.004242 8 H -0.000024 -0.000396 -0.000001 0.000004 -0.000000 -0.000064 9 H -0.000006 0.000650 -0.000000 -0.000000 -0.000000 0.000007 10 H 0.000051 -0.000859 0.000004 0.000004 -0.000000 0.000009 11 H -0.002203 -0.000034 -0.000024 0.000051 -0.000006 -0.000435 12 O -0.002301 -0.044761 -0.003640 -0.003491 0.000577 -0.000074 13 H 0.613887 -0.000022 0.006992 -0.006274 -0.006086 0.007414 14 C -0.000022 5.455218 0.451351 0.417218 0.389216 -0.002639 15 H 0.006992 0.451351 0.542233 -0.026000 -0.032953 0.003385 16 H -0.006274 0.417218 -0.026000 0.543857 -0.029071 -0.000264 17 H -0.006086 0.389216 -0.032953 -0.029071 0.583363 0.000280 18 H 0.007414 -0.002639 0.003385 -0.000264 0.000280 0.577827 19 H -0.008262 -0.013515 -0.000200 -0.000097 0.004274 -0.037371 20 H 0.000601 0.003604 0.000003 -0.000001 0.000043 0.007234 21 H 0.000074 -0.001531 0.000034 0.000016 -0.000038 -0.006187 22 H -0.000435 0.004242 -0.000064 0.000009 0.000007 0.000698 23 H -0.000073 -0.000382 -0.000004 -0.000003 -0.000001 0.000021 19 20 21 22 23 1 C 0.016189 -0.073176 -0.030743 0.466951 0.401783 2 C -0.016480 0.465679 0.411812 -0.067535 -0.016480 3 C 0.401783 -0.073176 -0.030743 0.001374 0.016189 4 C -0.050018 -0.010676 0.003753 0.003522 -0.003009 5 C 0.011029 0.028282 -0.004158 0.011585 0.011029 6 C -0.003009 -0.010676 0.003753 -0.081588 -0.050018 7 C -0.000382 0.003604 -0.001531 -0.002639 -0.013515 8 H -0.000004 0.000003 0.000034 0.003385 -0.000200 9 H -0.000001 0.000043 -0.000038 0.000280 0.004274 10 H -0.000003 -0.000001 0.000016 -0.000264 -0.000097 11 H -0.000073 0.000601 0.000074 0.007414 -0.008262 12 O -0.000729 -0.000630 0.000115 -0.000074 -0.000729 13 H -0.008262 0.000601 0.000074 -0.000435 -0.000073 14 C -0.013515 0.003604 -0.001531 0.004242 -0.000382 15 H -0.000200 0.000003 0.000034 -0.000064 -0.000004 16 H -0.000097 -0.000001 0.000016 0.000009 -0.000003 17 H 0.004274 0.000043 -0.000038 0.000007 -0.000001 18 H -0.037371 0.007234 -0.006187 0.000698 0.000021 19 H 0.599915 -0.005994 -0.005127 0.000021 -0.000513 20 H -0.005994 0.593213 -0.038080 0.007234 -0.005994 21 H -0.005127 -0.038080 0.597031 -0.006187 -0.005127 22 H 0.000021 0.007234 -0.006187 0.577827 -0.037371 23 H -0.000513 -0.005994 -0.005127 -0.037371 0.599915 Mulliken charges: 1 1 C -0.242389 2 C -0.332173 3 C -0.242389 4 C 0.248372 5 C 0.277431 6 C 0.248372 7 C -0.568851 8 H 0.137813 9 H 0.117705 10 H 0.141156 11 H 0.092629 12 O -0.459524 13 H 0.092629 14 C -0.568851 15 H 0.137813 16 H 0.141156 17 H 0.117705 18 H 0.111610 19 H 0.108569 20 H 0.108258 21 H 0.112779 22 H 0.111610 23 H 0.108569 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022211 2 C -0.111135 3 C -0.022211 4 C 0.341001 5 C 0.277431 6 C 0.341001 7 C -0.172176 12 O -0.459524 14 C -0.172176 Electronic spatial extent (au): = 1294.4954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4463 Y= 2.9709 Z= 0.0000 Tot= 3.0043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2669 YY= -63.9479 ZZ= -56.4659 XY= -2.2126 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6266 YY= -5.0543 ZZ= 2.4277 XY= -2.2126 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0692 YYY= 9.2170 ZZZ= -0.0000 XYY= 3.7779 XXY= -1.5357 XXZ= 0.0000 XZZ= -2.1713 YZZ= 0.0332 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.0198 YYYY= -586.0731 ZZZZ= -1001.0768 XXXY= -106.3851 XXXZ= -0.0000 YYYX= -117.6960 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -132.0801 XXZZ= -209.7200 YYZZ= -254.4762 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -36.1697 N-N= 4.768107161437D+02 E-N=-1.856765093177D+03 KE= 3.864977499602D+02 Symmetry A' KE= 2.611127993812D+02 Symmetry A" KE= 1.253849505790D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010649426 -0.006116396 0.002664802 2 6 -0.008765317 -0.006315403 0.006022149 3 6 -0.006307126 -0.006116396 0.008985077 4 6 0.006915090 0.003656152 0.010634392 5 6 0.001500937 0.006978337 -0.001031208 6 6 -0.007446593 0.003656152 -0.010269227 7 6 0.002188302 0.004160779 -0.011511696 8 1 -0.005454106 0.011786934 0.004890688 9 1 0.011335240 -0.000414473 0.006839823 10 1 -0.004985686 -0.012865736 0.005308370 11 1 0.003808116 -0.009720505 -0.000776170 12 8 0.002382374 -0.002185855 -0.001636793 13 1 0.002090383 -0.009720505 -0.003276353 14 6 0.011530637 0.004160779 0.002086197 15 1 -0.006521507 0.011786934 0.003337072 16 1 -0.006743390 -0.012865736 0.002750008 17 1 -0.002319123 -0.000414473 -0.013034282 18 1 -0.004476015 0.010111522 0.003954486 19 1 0.002494847 -0.000602828 -0.013553671 20 1 0.005338583 -0.010033017 -0.003667835 21 1 0.005833866 0.011565040 -0.004008116 22 1 -0.005296784 0.010111522 0.002759846 23 1 0.013546697 -0.000602828 0.002532442 ------------------------------------------------------------------- Cartesian Forces: Max 0.013553671 RMS 0.007189999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014642898 RMS 0.004411938 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00277 0.00454 0.00493 0.00546 Eigenvalues --- 0.00883 0.02176 0.02488 0.03660 0.03733 Eigenvalues --- 0.04091 0.04553 0.04639 0.04835 0.05023 Eigenvalues --- 0.05385 0.05385 0.05450 0.05450 0.05598 Eigenvalues --- 0.06243 0.06507 0.07275 0.08027 0.08083 Eigenvalues --- 0.08085 0.08971 0.11551 0.13080 0.14623 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17568 0.18251 0.20646 0.24964 Eigenvalues --- 0.26958 0.27757 0.28120 0.28761 0.28788 Eigenvalues --- 0.28788 0.29635 0.29678 0.31884 0.31884 Eigenvalues --- 0.31889 0.31922 0.31922 0.31959 0.32006 Eigenvalues --- 0.32006 0.32113 0.32113 0.32136 0.32136 Eigenvalues --- 0.32149 0.32149 0.99935 RFO step: Lambda=-9.14865727D-03 EMin= 2.76747836D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02097880 RMS(Int)= 0.00027029 Iteration 2 RMS(Cart)= 0.00027441 RMS(Int)= 0.00014529 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014529 ClnCor: largest displacement from symmetrization is 2.78D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90090 -0.00245 0.00000 -0.00862 -0.00870 2.89220 R2 2.90504 0.00239 0.00000 0.00804 0.00804 2.91308 R3 2.10833 -0.01168 0.00000 -0.03549 -0.03549 2.07284 R4 2.10986 -0.01362 0.00000 -0.04147 -0.04147 2.06839 R5 2.90090 -0.00245 0.00000 -0.00862 -0.00870 2.89220 R6 2.10919 -0.01192 0.00000 -0.03626 -0.03626 2.07293 R7 2.11047 -0.01350 0.00000 -0.04116 -0.04116 2.06930 R8 2.90504 0.00239 0.00000 0.00804 0.00804 2.91308 R9 2.10833 -0.01168 0.00000 -0.03549 -0.03549 2.07284 R10 2.10986 -0.01362 0.00000 -0.04147 -0.04147 2.06839 R11 2.87945 0.00272 0.00000 0.00921 0.00930 2.88875 R12 2.11056 -0.01013 0.00000 -0.03089 -0.03089 2.07967 R13 2.90447 -0.00553 0.00000 -0.01863 -0.01863 2.88584 R14 2.87945 0.00272 0.00000 0.00921 0.00930 2.88875 R15 2.28665 0.00263 0.00000 0.00261 0.00261 2.28926 R16 2.90447 -0.00553 0.00000 -0.01863 -0.01863 2.88584 R17 2.11056 -0.01013 0.00000 -0.03089 -0.03089 2.07967 R18 2.10571 -0.01383 0.00000 -0.04181 -0.04181 2.06390 R19 2.10595 -0.01306 0.00000 -0.03950 -0.03950 2.06645 R20 2.10638 -0.01464 0.00000 -0.04434 -0.04434 2.06204 R21 2.10571 -0.01383 0.00000 -0.04181 -0.04181 2.06390 R22 2.10638 -0.01464 0.00000 -0.04434 -0.04434 2.06204 R23 2.10595 -0.01306 0.00000 -0.03950 -0.03950 2.06645 A1 1.94539 0.00236 0.00000 0.01790 0.01777 1.96316 A2 1.90716 -0.00028 0.00000 -0.00064 -0.00051 1.90665 A3 1.91263 0.00070 0.00000 0.01432 0.01431 1.92695 A4 1.90845 -0.00137 0.00000 -0.01339 -0.01343 1.89502 A5 1.91822 -0.00129 0.00000 -0.00736 -0.00763 1.91059 A6 1.87042 -0.00023 0.00000 -0.01206 -0.01219 1.85823 A7 1.93764 -0.00083 0.00000 -0.00025 -0.00044 1.93719 A8 1.91274 0.00001 0.00000 -0.00380 -0.00376 1.90898 A9 1.91590 0.00075 0.00000 0.00805 0.00807 1.92397 A10 1.91274 0.00001 0.00000 -0.00380 -0.00376 1.90898 A11 1.91590 0.00075 0.00000 0.00805 0.00807 1.92397 A12 1.86760 -0.00067 0.00000 -0.00856 -0.00856 1.85904 A13 1.94539 0.00236 0.00000 0.01790 0.01777 1.96316 A14 1.90716 -0.00028 0.00000 -0.00064 -0.00051 1.90665 A15 1.91263 0.00070 0.00000 0.01432 0.01431 1.92695 A16 1.90845 -0.00137 0.00000 -0.01339 -0.01343 1.89502 A17 1.91822 -0.00129 0.00000 -0.00736 -0.00763 1.91059 A18 1.87042 -0.00023 0.00000 -0.01206 -0.01219 1.85823 A19 1.92089 -0.00005 0.00000 0.00855 0.00857 1.92946 A20 1.89799 -0.00259 0.00000 -0.02403 -0.02406 1.87394 A21 1.93783 0.00414 0.00000 0.02563 0.02559 1.96342 A22 1.84600 0.00070 0.00000 -0.00831 -0.00833 1.83767 A23 1.97163 -0.00288 0.00000 -0.01069 -0.01097 1.96065 A24 1.88561 0.00044 0.00000 0.00605 0.00618 1.89179 A25 2.02481 -0.00120 0.00000 -0.00020 -0.00077 2.02404 A26 2.12876 0.00062 0.00000 0.00150 0.00064 2.12940 A27 2.12876 0.00062 0.00000 0.00150 0.00064 2.12940 A28 1.92089 -0.00005 0.00000 0.00855 0.00857 1.92946 A29 1.93783 0.00414 0.00000 0.02563 0.02559 1.96342 A30 1.89799 -0.00259 0.00000 -0.02403 -0.02406 1.87394 A31 1.97163 -0.00288 0.00000 -0.01069 -0.01097 1.96065 A32 1.84600 0.00070 0.00000 -0.00831 -0.00833 1.83767 A33 1.88561 0.00044 0.00000 0.00605 0.00618 1.89179 A34 1.94171 -0.00006 0.00000 -0.00322 -0.00324 1.93847 A35 1.93820 -0.00285 0.00000 -0.01444 -0.01444 1.92376 A36 1.94506 0.00084 0.00000 0.00534 0.00536 1.95042 A37 1.87933 0.00144 0.00000 0.00773 0.00769 1.88703 A38 1.88554 -0.00100 0.00000 -0.01040 -0.01040 1.87514 A39 1.87093 0.00177 0.00000 0.01581 0.01584 1.88677 A40 1.94171 -0.00006 0.00000 -0.00322 -0.00324 1.93847 A41 1.94506 0.00084 0.00000 0.00534 0.00536 1.95042 A42 1.93820 -0.00285 0.00000 -0.01444 -0.01444 1.92376 A43 1.88554 -0.00100 0.00000 -0.01040 -0.01040 1.87514 A44 1.87933 0.00144 0.00000 0.00773 0.00769 1.88703 A45 1.87093 0.00177 0.00000 0.01581 0.01584 1.88677 D1 -1.00172 0.00095 0.00000 0.02375 0.02384 -0.97788 D2 1.11365 0.00042 0.00000 0.01630 0.01637 1.13002 D3 -3.12317 0.00005 0.00000 0.00839 0.00846 -3.11470 D4 1.10957 0.00056 0.00000 0.01807 0.01810 1.12767 D5 -3.05824 0.00004 0.00000 0.01062 0.01063 -3.04762 D6 -1.01188 -0.00033 0.00000 0.00271 0.00273 -1.00915 D7 -3.12900 0.00053 0.00000 0.01137 0.01131 -3.11769 D8 -1.01363 0.00000 0.00000 0.00393 0.00383 -1.00979 D9 1.03273 -0.00037 0.00000 -0.00398 -0.00407 1.02867 D10 0.92621 -0.00041 0.00000 -0.01983 -0.01990 0.90632 D11 3.12238 -0.00116 0.00000 -0.00871 -0.00855 3.11383 D12 -1.08844 0.00024 0.00000 -0.00097 -0.00107 -1.08951 D13 -1.18431 -0.00067 0.00000 -0.02161 -0.02159 -1.20590 D14 1.01185 -0.00142 0.00000 -0.01049 -0.01024 1.00161 D15 3.08422 -0.00002 0.00000 -0.00275 -0.00277 3.08145 D16 3.05026 0.00117 0.00000 0.00520 0.00506 3.05531 D17 -1.03676 0.00042 0.00000 0.01632 0.01641 -1.02036 D18 1.03561 0.00182 0.00000 0.02406 0.02388 1.05949 D19 1.00172 -0.00095 0.00000 -0.02375 -0.02384 0.97788 D20 -1.10957 -0.00056 0.00000 -0.01807 -0.01810 -1.12767 D21 3.12900 -0.00053 0.00000 -0.01137 -0.01131 3.11769 D22 -1.11365 -0.00042 0.00000 -0.01630 -0.01637 -1.13002 D23 3.05824 -0.00004 0.00000 -0.01062 -0.01063 3.04762 D24 1.01363 -0.00000 0.00000 -0.00393 -0.00383 1.00979 D25 3.12317 -0.00005 0.00000 -0.00839 -0.00846 3.11470 D26 1.01188 0.00033 0.00000 -0.00271 -0.00273 1.00915 D27 -1.03273 0.00037 0.00000 0.00398 0.00407 -1.02867 D28 -0.92621 0.00041 0.00000 0.01983 0.01990 -0.90632 D29 1.08844 -0.00024 0.00000 0.00097 0.00107 1.08951 D30 -3.12238 0.00116 0.00000 0.00871 0.00855 -3.11383 D31 1.18431 0.00067 0.00000 0.02161 0.02159 1.20590 D32 -3.08422 0.00002 0.00000 0.00275 0.00277 -3.08145 D33 -1.01185 0.00142 0.00000 0.01049 0.01024 -1.00161 D34 -3.05026 -0.00117 0.00000 -0.00520 -0.00506 -3.05531 D35 -1.03561 -0.00182 0.00000 -0.02406 -0.02388 -1.05949 D36 1.03676 -0.00042 0.00000 -0.01632 -0.01641 1.02036 D37 0.90227 -0.00243 0.00000 -0.03279 -0.03272 0.86955 D38 -2.28294 -0.00119 0.00000 0.03835 0.03839 -2.24455 D39 -1.14497 0.00025 0.00000 -0.00416 -0.00409 -1.14906 D40 1.95300 0.00150 0.00000 0.06698 0.06703 2.02003 D41 3.07914 0.00085 0.00000 -0.00046 -0.00053 3.07861 D42 -0.10607 0.00209 0.00000 0.07069 0.07059 -0.03549 D43 1.08786 0.00062 0.00000 0.00982 0.00978 1.09763 D44 -3.08979 -0.00012 0.00000 -0.00199 -0.00203 -3.09182 D45 -1.00516 0.00076 0.00000 0.01187 0.01180 -0.99336 D46 -1.07975 -0.00035 0.00000 -0.01326 -0.01326 -1.09302 D47 1.02579 -0.00109 0.00000 -0.02506 -0.02507 1.00072 D48 3.11041 -0.00021 0.00000 -0.01120 -0.01124 3.09918 D49 -3.11552 0.00017 0.00000 -0.00073 -0.00064 -3.11616 D50 -1.00997 -0.00057 0.00000 -0.01253 -0.01245 -1.02242 D51 1.07465 0.00030 0.00000 0.00133 0.00138 1.07603 D52 -0.90227 0.00243 0.00000 0.03279 0.03272 -0.86955 D53 -3.07914 -0.00085 0.00000 0.00046 0.00053 -3.07861 D54 1.14497 -0.00025 0.00000 0.00416 0.00409 1.14906 D55 2.28294 0.00119 0.00000 -0.03835 -0.03839 2.24455 D56 0.10607 -0.00209 0.00000 -0.07069 -0.07059 0.03549 D57 -1.95300 -0.00150 0.00000 -0.06698 -0.06703 -2.02003 D58 -1.08786 -0.00062 0.00000 -0.00982 -0.00978 -1.09763 D59 1.00516 -0.00076 0.00000 -0.01187 -0.01180 0.99336 D60 3.08979 0.00012 0.00000 0.00199 0.00203 3.09182 D61 1.07975 0.00035 0.00000 0.01326 0.01326 1.09302 D62 -3.11041 0.00021 0.00000 0.01120 0.01124 -3.09918 D63 -1.02579 0.00109 0.00000 0.02506 0.02507 -1.00072 D64 3.11552 -0.00017 0.00000 0.00073 0.00064 3.11616 D65 -1.07465 -0.00030 0.00000 -0.00133 -0.00138 -1.07603 D66 1.00997 0.00057 0.00000 0.01253 0.01245 1.02242 Item Value Threshold Converged? Maximum Force 0.014643 0.000450 NO RMS Force 0.004412 0.000300 NO Maximum Displacement 0.074442 0.001800 NO RMS Displacement 0.020967 0.001200 NO Predicted change in Energy=-4.858103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010043 0.001712 0.011739 2 6 0 -0.010291 -0.012175 1.542161 3 6 0 1.418392 0.001712 2.090845 4 6 0 2.238274 1.198682 1.569889 5 6 0 2.169440 1.273042 0.044591 6 6 0 0.770318 1.198682 -0.566741 7 6 0 0.803662 1.191595 -2.093482 8 1 0 1.325917 0.309651 -2.470653 9 1 0 -0.213912 1.181337 -2.493759 10 1 0 1.315497 2.069559 -2.490837 11 1 0 0.259490 2.115213 -0.234840 12 8 0 3.165571 1.356043 -0.639793 13 1 0 1.745238 2.115213 1.927686 14 6 0 3.675392 1.191595 2.086359 15 1 0 4.214785 0.309651 1.734133 16 1 0 4.229889 2.069559 1.751099 17 1 0 3.684064 1.181337 3.179796 18 1 0 1.927336 -0.924619 1.797462 19 1 0 1.406780 0.016154 3.185233 20 1 0 -0.551502 0.866528 1.913995 21 1 0 -0.549861 -0.889973 1.912868 22 1 0 0.446362 -0.924619 -0.358114 23 1 0 -1.035780 0.016154 -0.369946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530485 0.000000 3 C 2.522520 1.530485 0.000000 4 C 2.985883 2.554015 1.541538 0.000000 5 C 2.523392 2.940362 2.523392 1.528660 0.000000 6 C 1.541538 2.554015 2.985883 2.592313 1.528660 7 C 2.551449 3.915288 4.393439 3.934266 2.538374 8 H 2.835822 4.241662 4.572815 4.236597 2.822430 9 H 2.776797 4.213619 5.007447 4.746237 3.483103 10 H 3.506556 4.728256 5.027761 4.254344 2.791425 11 H 2.144839 2.785012 3.349440 2.830665 2.106002 12 O 3.513293 4.088893 3.513293 2.401528 1.211424 13 H 3.349440 2.785012 2.144839 1.100514 2.106002 14 C 4.393439 3.915288 2.551449 1.527121 2.538374 15 H 4.572815 4.241662 2.835822 2.173465 2.822430 16 H 5.027761 4.728256 3.506556 2.181236 2.791425 17 H 5.007447 4.213619 2.776797 2.163888 3.483103 18 H 2.792907 2.156880 1.096899 2.157981 2.821504 19 H 3.475437 2.169927 1.094545 2.167739 3.467715 20 H 2.158625 1.096946 2.158625 2.830474 3.326176 21 H 2.168132 1.095029 2.168132 3.500545 3.945084 22 H 1.096899 2.156880 2.792907 3.381798 2.821504 23 H 1.094545 2.169927 3.475437 3.985068 3.467715 6 7 8 9 10 6 C 0.000000 7 C 1.527121 0.000000 8 H 2.173465 1.092169 0.000000 9 H 2.163888 1.093520 1.769589 0.000000 10 H 2.181236 1.091186 1.760055 1.768627 0.000000 11 H 1.100514 2.145633 3.065319 2.489769 2.491336 12 O 2.401528 2.778285 2.798448 3.858577 2.712608 13 H 2.830665 4.231953 4.772973 4.925401 4.439606 14 C 3.934266 5.071282 5.202329 6.008684 5.224045 15 H 4.236597 5.202329 5.101548 6.184519 5.417889 16 H 4.254344 5.224045 5.417889 6.209278 5.146620 17 H 4.746237 6.008684 6.184519 6.883564 6.209278 18 H 3.381798 4.569513 4.483518 5.237803 5.265829 19 H 3.985068 5.441530 5.664073 6.019573 6.036769 20 H 2.830474 4.242877 4.802078 4.431859 4.933104 21 H 3.500545 4.713363 4.916594 4.880733 5.624145 22 H 2.157981 2.759987 2.599973 3.071155 3.777434 23 H 2.167739 2.781328 3.174386 2.558066 3.774011 11 12 13 14 15 11 H 0.000000 12 O 3.030781 0.000000 13 H 2.623731 3.030781 0.000000 14 C 4.231953 2.778285 2.145633 0.000000 15 H 4.772973 2.798448 3.065319 1.092169 0.000000 16 H 4.439606 2.712608 2.491336 1.091186 1.760055 17 H 4.925401 3.858577 2.489769 1.093520 1.769589 18 H 4.019022 3.560177 3.048065 2.759987 2.599973 19 H 4.173635 4.418085 2.470229 2.781328 3.174386 20 H 2.614271 4.536308 2.614271 4.242877 4.802078 21 H 3.781381 5.036377 3.781381 4.713363 4.916594 22 H 3.048065 3.560177 4.019022 4.569513 4.483518 23 H 2.470229 4.418085 4.173635 5.441530 5.664073 16 17 18 19 20 16 H 0.000000 17 H 1.768627 0.000000 18 H 3.777434 3.071155 0.000000 19 H 3.774011 2.558066 1.755546 0.000000 20 H 4.933104 4.431859 3.060461 2.484764 0.000000 21 H 5.624145 4.880733 2.480125 2.503682 1.756502 22 H 5.265829 5.237803 2.615299 3.789824 3.060461 23 H 6.036769 6.019573 3.789824 4.313398 2.484764 21 22 23 21 H 0.000000 22 H 2.480125 0.000000 23 H 2.503682 1.755546 0.000000 Stoichiometry C8H14O Framework group CS[SG(C2H2O),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815582 1.043337 1.261260 2 6 0 0.836356 1.910040 0.000000 3 6 0 0.815582 1.043337 -1.261260 4 6 0 -0.389063 0.082113 -1.296156 5 6 0 -0.469832 -0.724272 -0.000000 6 6 0 -0.389063 0.082113 1.296156 7 6 0 -0.389063 -0.809951 2.535641 8 1 0 0.487737 -1.460971 2.550774 9 1 0 -0.373943 -0.198015 3.441782 10 1 0 -1.272138 -1.449830 2.573310 11 1 0 -1.300726 0.698355 1.311866 12 8 0 -0.562432 -1.932151 -0.000000 13 1 0 -1.300726 0.698355 -1.311866 14 6 0 -0.389063 -0.809951 -2.535641 15 1 0 0.487737 -1.460971 -2.550774 16 1 0 -1.272138 -1.449830 -2.573310 17 1 0 -0.373943 -0.198015 -3.441782 18 1 0 1.737232 0.450381 -1.307650 19 1 0 0.806141 1.672725 -2.156699 20 1 0 -0.037103 2.573636 -0.000000 21 1 0 1.719327 2.557690 0.000000 22 1 0 1.737232 0.450381 1.307650 23 1 0 0.806141 1.672725 2.156699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1262308 1.5814007 0.9775509 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 196 symmetry adapted cartesian basis functions of A' symmetry. There are 149 symmetry adapted cartesian basis functions of A" symmetry. There are 184 symmetry adapted basis functions of A' symmetry. There are 143 symmetry adapted basis functions of A" symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.0983606834 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+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= 327 RedAO= T EigKep= 9.81D-06 NBF= 184 143 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 184 143 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199225/Gau-1654543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000000 -0.000000 -0.011913 Ang= -1.37 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') 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) = -388.640597906 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000240993 -0.001699492 0.001741383 2 6 0.000408202 0.000881983 -0.000280452 3 6 -0.001711956 -0.001699492 -0.000399624 4 6 0.002054637 0.003678598 0.001330643 5 6 -0.000028494 -0.005313509 0.000019577 6 6 -0.000505172 0.003678598 -0.002395192 7 6 -0.000854402 0.000220470 -0.000986987 8 1 0.000175421 0.000278049 0.000201866 9 1 0.000240795 -0.000140905 0.000391827 10 1 0.000316712 -0.000646715 0.000809435 11 1 -0.000398876 -0.000605809 0.000773111 12 8 0.000043254 0.000995079 -0.000029717 13 1 -0.000864737 -0.000605809 0.000095045 14 6 0.000614869 0.000220470 0.001151557 15 1 -0.000125516 0.000278049 -0.000236152 16 1 -0.000641983 -0.000646715 -0.000585960 17 1 -0.000279391 -0.000140905 -0.000365310 18 1 0.000105637 0.000018769 0.000364786 19 1 0.000679068 0.000513237 -0.000575227 20 1 -0.000151829 -0.000346665 0.000104313 21 1 0.000686865 0.000550708 -0.000471906 22 1 -0.000302626 0.000018769 -0.000229446 23 1 0.000780516 0.000513237 -0.000427570 ------------------------------------------------------------------- Cartesian Forces: Max 0.005313509 RMS 0.001165131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166853 RMS 0.000380069 Search for a local minimum. Step number 2 out of a maximum of 138 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= -4.72D-03 DEPred=-4.86D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D-01 7.5071D-01 Trust test= 9.71D-01 RLast= 2.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00277 0.00481 0.00482 0.00535 Eigenvalues --- 0.00887 0.02120 0.02490 0.03514 0.03618 Eigenvalues --- 0.04037 0.04519 0.04621 0.04815 0.05000 Eigenvalues --- 0.05372 0.05400 0.05521 0.05525 0.05572 Eigenvalues --- 0.06302 0.06543 0.07377 0.08045 0.08205 Eigenvalues --- 0.08280 0.09153 0.11669 0.13322 0.14667 Eigenvalues --- 0.15909 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16069 0.17656 0.18723 0.20640 0.24986 Eigenvalues --- 0.26982 0.27833 0.27919 0.28611 0.28778 Eigenvalues --- 0.28788 0.29608 0.29686 0.30958 0.31884 Eigenvalues --- 0.31899 0.31916 0.31922 0.31968 0.32006 Eigenvalues --- 0.32034 0.32062 0.32113 0.32136 0.32137 Eigenvalues --- 0.32149 0.32241 0.99927 RFO step: Lambda=-6.68819067D-04 EMin= 2.76747836D-03 Quartic linear search produced a step of 0.01503. Iteration 1 RMS(Cart)= 0.02466543 RMS(Int)= 0.00057996 Iteration 2 RMS(Cart)= 0.00086449 RMS(Int)= 0.00036284 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00036284 ClnCor: largest displacement from symmetrization is 2.73D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89220 -0.00047 -0.00013 0.00076 0.00045 2.89265 R2 2.91308 0.00041 0.00012 0.00218 0.00230 2.91538 R3 2.07284 -0.00006 -0.00053 -0.00310 -0.00363 2.06921 R4 2.06839 -0.00058 -0.00062 -0.00521 -0.00584 2.06255 R5 2.89220 -0.00047 -0.00013 0.00076 0.00045 2.89265 R6 2.07293 -0.00017 -0.00054 -0.00349 -0.00404 2.06889 R7 2.06930 -0.00094 -0.00062 -0.00635 -0.00697 2.06234 R8 2.91308 0.00041 0.00012 0.00218 0.00230 2.91538 R9 2.07284 -0.00006 -0.00053 -0.00310 -0.00363 2.06921 R10 2.06839 -0.00058 -0.00062 -0.00521 -0.00584 2.06255 R11 2.88875 0.00051 0.00014 -0.00062 -0.00030 2.88845 R12 2.07967 -0.00009 -0.00046 -0.00280 -0.00326 2.07641 R13 2.88584 -0.00042 -0.00028 -0.00299 -0.00327 2.88257 R14 2.88875 0.00051 0.00014 -0.00062 -0.00030 2.88845 R15 2.28926 0.00012 0.00004 0.00034 0.00038 2.28964 R16 2.88584 -0.00042 -0.00028 -0.00299 -0.00327 2.88257 R17 2.07967 -0.00009 -0.00046 -0.00280 -0.00326 2.07641 R18 2.06390 -0.00021 -0.00063 -0.00408 -0.00471 2.05919 R19 2.06645 -0.00037 -0.00059 -0.00438 -0.00497 2.06148 R20 2.06204 -0.00067 -0.00067 -0.00572 -0.00639 2.05565 R21 2.06390 -0.00021 -0.00063 -0.00408 -0.00471 2.05919 R22 2.06204 -0.00067 -0.00067 -0.00572 -0.00639 2.05565 R23 2.06645 -0.00037 -0.00059 -0.00438 -0.00497 2.06148 A1 1.96316 -0.00014 0.00027 -0.00089 -0.00093 1.96223 A2 1.90665 0.00015 -0.00001 0.00491 0.00505 1.91170 A3 1.92695 0.00053 0.00022 0.00457 0.00481 1.93175 A4 1.89502 0.00016 -0.00020 0.00098 0.00081 1.89583 A5 1.91059 -0.00061 -0.00011 -0.00801 -0.00798 1.90261 A6 1.85823 -0.00009 -0.00018 -0.00161 -0.00186 1.85637 A7 1.93719 0.00061 -0.00001 0.00879 0.00854 1.94573 A8 1.90898 -0.00007 -0.00006 -0.00046 -0.00051 1.90847 A9 1.92397 -0.00029 0.00012 -0.00301 -0.00276 1.92121 A10 1.90898 -0.00007 -0.00006 -0.00046 -0.00051 1.90847 A11 1.92397 -0.00029 0.00012 -0.00301 -0.00276 1.92121 A12 1.85904 0.00009 -0.00013 -0.00232 -0.00250 1.85655 A13 1.96316 -0.00014 0.00027 -0.00089 -0.00093 1.96223 A14 1.90665 0.00015 -0.00001 0.00491 0.00505 1.91170 A15 1.92695 0.00053 0.00022 0.00457 0.00481 1.93175 A16 1.89502 0.00016 -0.00020 0.00098 0.00081 1.89583 A17 1.91059 -0.00061 -0.00011 -0.00801 -0.00798 1.90261 A18 1.85823 -0.00009 -0.00018 -0.00161 -0.00186 1.85637 A19 1.92946 -0.00067 0.00013 -0.01678 -0.01660 1.91286 A20 1.87394 -0.00028 -0.00036 -0.00657 -0.00700 1.86693 A21 1.96342 0.00039 0.00038 0.00738 0.00776 1.97118 A22 1.83767 0.00022 -0.00013 0.00373 0.00354 1.84121 A23 1.96065 0.00014 -0.00016 0.00265 0.00241 1.96306 A24 1.89179 0.00018 0.00009 0.00957 0.00967 1.90146 A25 2.02404 0.00044 -0.00001 -0.00822 -0.01009 2.01395 A26 2.12940 -0.00020 0.00001 0.00566 0.00308 2.13249 A27 2.12940 -0.00020 0.00001 0.00566 0.00308 2.13249 A28 1.92946 -0.00067 0.00013 -0.01678 -0.01660 1.91286 A29 1.96342 0.00039 0.00038 0.00738 0.00776 1.97118 A30 1.87394 -0.00028 -0.00036 -0.00657 -0.00700 1.86693 A31 1.96065 0.00014 -0.00016 0.00265 0.00241 1.96306 A32 1.83767 0.00022 -0.00013 0.00373 0.00354 1.84121 A33 1.89179 0.00018 0.00009 0.00957 0.00967 1.90146 A34 1.93847 -0.00008 -0.00005 -0.00169 -0.00175 1.93671 A35 1.92376 -0.00009 -0.00022 -0.00010 -0.00032 1.92344 A36 1.95042 -0.00081 0.00008 -0.00541 -0.00534 1.94508 A37 1.88703 0.00023 0.00012 0.00349 0.00360 1.89063 A38 1.87514 0.00014 -0.00016 -0.00304 -0.00322 1.87192 A39 1.88677 0.00066 0.00024 0.00721 0.00745 1.89422 A40 1.93847 -0.00008 -0.00005 -0.00169 -0.00175 1.93671 A41 1.95042 -0.00081 0.00008 -0.00541 -0.00534 1.94508 A42 1.92376 -0.00009 -0.00022 -0.00010 -0.00032 1.92344 A43 1.87514 0.00014 -0.00016 -0.00304 -0.00322 1.87192 A44 1.88703 0.00023 0.00012 0.00349 0.00360 1.89063 A45 1.88677 0.00066 0.00024 0.00721 0.00745 1.89422 D1 -0.97788 -0.00034 0.00036 0.01630 0.01678 -0.96110 D2 1.13002 -0.00008 0.00025 0.02104 0.02129 1.15131 D3 -3.11470 -0.00018 0.00013 0.01621 0.01638 -3.09833 D4 1.12767 -0.00013 0.00027 0.02034 0.02068 1.14836 D5 -3.04762 0.00014 0.00016 0.02508 0.02519 -3.02242 D6 -1.00915 0.00003 0.00004 0.02025 0.02028 -0.98887 D7 -3.11769 0.00016 0.00017 0.02395 0.02425 -3.09344 D8 -1.00979 0.00042 0.00006 0.02869 0.02876 -0.98103 D9 1.02867 0.00032 -0.00006 0.02386 0.02385 1.05251 D10 0.90632 -0.00002 -0.00030 0.01649 0.01635 0.92267 D11 3.11383 -0.00007 -0.00013 0.01243 0.01236 3.12619 D12 -1.08951 0.00021 -0.00002 0.02431 0.02429 -1.06522 D13 -1.20590 -0.00023 -0.00032 0.01021 0.01003 -1.19587 D14 1.00161 -0.00027 -0.00015 0.00615 0.00604 1.00765 D15 3.08145 0.00000 -0.00004 0.01803 0.01798 3.09943 D16 3.05531 0.00012 0.00008 0.01594 0.01611 3.07143 D17 -1.02036 0.00008 0.00025 0.01188 0.01212 -1.00823 D18 1.05949 0.00035 0.00036 0.02376 0.02406 1.08355 D19 0.97788 0.00034 -0.00036 -0.01630 -0.01678 0.96110 D20 -1.12767 0.00013 -0.00027 -0.02034 -0.02068 -1.14836 D21 3.11769 -0.00016 -0.00017 -0.02395 -0.02425 3.09344 D22 -1.13002 0.00008 -0.00025 -0.02104 -0.02129 -1.15131 D23 3.04762 -0.00014 -0.00016 -0.02508 -0.02519 3.02242 D24 1.00979 -0.00042 -0.00006 -0.02869 -0.02876 0.98103 D25 3.11470 0.00018 -0.00013 -0.01621 -0.01638 3.09833 D26 1.00915 -0.00003 -0.00004 -0.02025 -0.02028 0.98887 D27 -1.02867 -0.00032 0.00006 -0.02386 -0.02385 -1.05251 D28 -0.90632 0.00002 0.00030 -0.01649 -0.01635 -0.92267 D29 1.08951 -0.00021 0.00002 -0.02431 -0.02429 1.06522 D30 -3.11383 0.00007 0.00013 -0.01243 -0.01236 -3.12619 D31 1.20590 0.00023 0.00032 -0.01021 -0.01003 1.19587 D32 -3.08145 -0.00000 0.00004 -0.01803 -0.01798 -3.09943 D33 -1.00161 0.00027 0.00015 -0.00615 -0.00604 -1.00765 D34 -3.05531 -0.00012 -0.00008 -0.01594 -0.01611 -3.07143 D35 -1.05949 -0.00035 -0.00036 -0.02376 -0.02406 -1.08355 D36 1.02036 -0.00008 -0.00025 -0.01188 -0.01212 1.00823 D37 0.86955 0.00064 -0.00049 0.06130 0.06074 0.93029 D38 -2.24455 -0.00053 0.00058 -0.06443 -0.06381 -2.30836 D39 -1.14906 0.00117 -0.00006 0.07507 0.07494 -1.07412 D40 2.02003 -0.00000 0.00101 -0.05067 -0.04962 1.97041 D41 3.07861 0.00074 -0.00001 0.05990 0.05982 3.13843 D42 -0.03549 -0.00043 0.00106 -0.06583 -0.06474 -0.10022 D43 1.09763 -0.00000 0.00015 -0.01233 -0.01220 1.08543 D44 -3.09182 -0.00042 -0.00003 -0.02100 -0.02104 -3.11285 D45 -0.99336 -0.00018 0.00018 -0.01554 -0.01537 -1.00873 D46 -1.09302 0.00048 -0.00020 0.00222 0.00202 -1.09100 D47 1.00072 0.00006 -0.00038 -0.00645 -0.00681 0.99391 D48 3.09918 0.00030 -0.00017 -0.00098 -0.00115 3.09803 D49 -3.11616 0.00001 -0.00001 -0.00977 -0.00977 -3.12593 D50 -1.02242 -0.00040 -0.00019 -0.01844 -0.01861 -1.04103 D51 1.07603 -0.00017 0.00002 -0.01297 -0.01294 1.06309 D52 -0.86955 -0.00064 0.00049 -0.06130 -0.06074 -0.93029 D53 -3.07861 -0.00074 0.00001 -0.05990 -0.05982 -3.13843 D54 1.14906 -0.00117 0.00006 -0.07507 -0.07494 1.07412 D55 2.24455 0.00053 -0.00058 0.06443 0.06381 2.30836 D56 0.03549 0.00043 -0.00106 0.06583 0.06474 0.10022 D57 -2.02003 0.00000 -0.00101 0.05067 0.04962 -1.97041 D58 -1.09763 0.00000 -0.00015 0.01233 0.01220 -1.08543 D59 0.99336 0.00018 -0.00018 0.01554 0.01537 1.00873 D60 3.09182 0.00042 0.00003 0.02100 0.02104 3.11285 D61 1.09302 -0.00048 0.00020 -0.00222 -0.00202 1.09100 D62 -3.09918 -0.00030 0.00017 0.00098 0.00115 -3.09803 D63 -1.00072 -0.00006 0.00038 0.00645 0.00681 -0.99391 D64 3.11616 -0.00001 0.00001 0.00977 0.00977 3.12593 D65 -1.07603 0.00017 -0.00002 0.01297 0.01294 -1.06309 D66 1.02242 0.00040 0.00019 0.01844 0.01861 1.04103 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.120026 0.001800 NO RMS Displacement 0.024822 0.001200 NO Predicted change in Energy=-3.582389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013389 -0.003340 0.009323 2 6 0 -0.007017 -0.022699 1.539911 3 6 0 1.419447 -0.003340 2.094835 4 6 0 2.242120 1.188089 1.562107 5 6 0 2.183581 1.209527 0.034876 6 6 0 0.778962 1.188089 -0.567539 7 6 0 0.798225 1.206714 -2.092694 8 1 0 1.291109 0.318584 -2.487269 9 1 0 -0.220417 1.235197 -2.482043 10 1 0 1.338026 2.071141 -2.473087 11 1 0 0.290417 2.103380 -0.205734 12 8 0 3.176365 1.340557 -0.647209 13 1 0 1.729161 2.103380 1.888378 14 6 0 3.672707 1.206714 2.091153 15 1 0 4.217811 0.318584 1.772585 16 1 0 4.221401 2.071141 1.723703 17 1 0 3.670794 1.235197 3.181667 18 1 0 1.931304 -0.931863 1.821302 19 1 0 1.408258 0.031734 3.185670 20 1 0 -0.554322 0.847744 1.915933 21 1 0 -0.539397 -0.902366 1.905679 22 1 0 0.425532 -0.931863 -0.370370 23 1 0 -1.035658 0.031734 -0.371483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530724 0.000000 3 C 2.530293 1.530724 0.000000 4 C 2.986296 2.554431 1.542755 0.000000 5 C 2.509657 2.929545 2.509657 1.528502 0.000000 6 C 1.542755 2.554431 2.986296 2.583839 1.528502 7 C 2.557621 3.918634 4.402903 3.929726 2.538853 8 H 2.835193 4.244972 4.595191 4.249459 2.819841 9 H 2.789936 4.219474 5.017066 4.735130 3.480625 10 H 3.506017 4.722019 5.017571 4.228470 2.783383 11 H 2.139349 2.766940 3.317469 2.787860 2.107353 12 O 3.523014 4.095837 3.523014 2.403567 1.211623 13 H 3.317469 2.766940 2.139349 1.098789 2.107353 14 C 4.402903 3.918634 2.557621 1.525390 2.538853 15 H 4.595191 4.244972 2.835193 2.168800 2.819841 16 H 5.017571 4.722019 3.506017 2.173349 2.783383 17 H 5.017066 4.219474 2.789936 2.160163 3.480625 18 H 2.815539 2.159364 1.094977 2.158237 2.800092 19 H 3.480157 2.171288 1.091456 2.160657 3.451930 20 H 2.156876 1.094808 2.156876 2.839211 3.341463 21 H 2.163585 1.091342 2.163585 3.496409 3.921046 22 H 1.094977 2.159364 2.815539 3.395387 2.800092 23 H 1.091456 2.171288 3.480157 3.977405 3.451930 6 7 8 9 10 6 C 0.000000 7 C 1.525390 0.000000 8 H 2.168800 1.089678 0.000000 9 H 2.160163 1.090888 1.767744 0.000000 10 H 2.173349 1.087804 1.753242 1.768510 0.000000 11 H 1.098789 2.149999 3.064683 2.489232 2.497882 12 O 2.403567 2.786197 2.825675 3.862104 2.692039 13 H 2.787860 4.185640 4.745911 4.863659 4.379087 14 C 3.929726 5.076143 5.236672 6.005943 5.199063 15 H 4.249459 5.236672 5.168359 6.216101 5.421287 16 H 4.228470 5.199063 5.421287 6.173885 5.091846 17 H 4.735130 6.005943 6.216101 6.871618 6.173885 18 H 3.395387 4.601820 4.531805 5.276821 5.273689 19 H 3.977405 5.441861 5.681395 6.018628 6.015451 20 H 2.839211 4.245861 4.803521 4.427619 4.933678 21 H 3.496409 4.714280 4.913192 4.891118 5.616053 22 H 2.158237 2.771068 2.606550 3.093957 3.777844 23 H 2.160657 2.776017 3.157955 2.562696 3.769655 11 12 13 14 15 11 H 0.000000 12 O 3.017531 0.000000 13 H 2.540726 3.017531 0.000000 14 C 4.185640 2.786197 2.149999 0.000000 15 H 4.745911 2.825675 3.064683 1.089678 0.000000 16 H 4.379087 2.692039 2.497882 1.087804 1.753242 17 H 4.863659 3.862104 2.489232 1.090888 1.767744 18 H 4.001761 3.578773 3.042706 2.771068 2.606550 19 H 4.128306 4.419296 2.465292 2.776017 3.157955 20 H 2.606085 4.553086 2.606085 4.245861 4.803521 21 H 3.765788 5.035357 3.765788 4.714280 4.913192 22 H 3.042706 3.578773 4.001761 4.601820 4.531805 23 H 2.465292 4.419296 4.128306 5.441861 5.681395 16 17 18 19 20 16 H 0.000000 17 H 1.768510 0.000000 18 H 3.777844 3.093957 0.000000 19 H 3.769655 2.562696 1.750313 0.000000 20 H 4.933678 4.427619 3.058479 2.475849 0.000000 21 H 5.616053 4.891118 2.472318 2.510833 1.750203 22 H 5.273689 5.276821 2.659093 3.813094 3.058479 23 H 6.015451 6.018628 3.813094 4.315792 2.475849 21 22 23 21 H 0.000000 22 H 2.472318 0.000000 23 H 2.510833 1.750313 0.000000 Stoichiometry C8H14O Framework group CS[SG(C2H2O),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782908 1.070987 1.265147 2 6 0 0.784024 1.932683 0.000000 3 6 0 0.782908 1.070987 -1.265147 4 6 0 -0.387511 0.066251 -1.291919 5 6 0 -0.391656 -0.750599 -0.000000 6 6 0 -0.387511 0.066251 1.291919 7 6 0 -0.387511 -0.813476 2.538071 8 1 0 0.513751 -1.424213 2.584180 9 1 0 -0.429096 -0.195113 3.435809 10 1 0 -1.237764 -1.491950 2.545923 11 1 0 -1.315460 0.654285 1.270363 12 8 0 -0.497155 -1.957621 -0.000000 13 1 0 -1.315460 0.654285 -1.270363 14 6 0 -0.387511 -0.813476 -2.538071 15 1 0 0.513751 -1.424213 -2.584180 16 1 0 -1.237764 -1.491950 -2.545923 17 1 0 -0.429096 -0.195113 -3.435809 18 1 0 1.723435 0.513999 -1.329547 19 1 0 0.734569 1.697037 -2.157896 20 1 0 -0.100282 2.578135 0.000000 21 1 0 1.649819 2.597083 0.000000 22 1 0 1.723435 0.513999 1.329547 23 1 0 0.734569 1.697037 2.157896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1238644 1.5817203 0.9763261 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 196 symmetry adapted cartesian basis functions of A' symmetry. There are 149 symmetry adapted cartesian basis functions of A" symmetry. There are 184 symmetry adapted basis functions of A' symmetry. There are 143 symmetry adapted basis functions of A" symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.2257723914 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+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= 327 RedAO= T EigKep= 9.54D-06 NBF= 184 143 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 184 143 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199225/Gau-1654543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.000000 0.000000 -0.015443 Ang= -1.77 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') 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) = -388.640259527 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000307691 -0.000172286 0.000391392 2 6 0.001158754 0.001142867 -0.000796114 3 6 -0.000254991 -0.000172286 -0.000427599 4 6 0.000928748 -0.003858478 -0.000701393 5 6 -0.000810065 0.014064609 0.000556549 6 6 0.000987839 -0.003858478 -0.000615385 7 6 -0.000837931 -0.000256692 0.001257296 8 1 0.000554576 -0.001290459 -0.000534587 9 1 -0.001063255 -0.000012186 -0.000599729 10 1 0.000822228 0.001268833 -0.000291403 11 1 0.000518561 0.000567675 0.000484345 12 8 0.000291238 -0.004954405 -0.000200093 13 1 -0.000266127 0.000567675 -0.000657778 14 6 -0.001474182 -0.000256692 0.000331224 15 1 0.000697927 -0.001290459 -0.000325937 16 1 0.000566922 0.001268833 -0.000663003 17 1 0.000178468 -0.000012186 0.001207616 18 1 0.000446543 -0.001018606 -0.000240143 19 1 -0.000434687 -0.000153193 0.001539482 20 1 -0.000571329 0.000930810 0.000392528 21 1 -0.000538295 -0.001333099 0.000369832 22 1 0.000384326 -0.001018606 -0.000330700 23 1 -0.001592961 -0.000153193 -0.000146401 ------------------------------------------------------------------- Cartesian Forces: Max 0.014064609 RMS 0.002048917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790034 RMS 0.000688540 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.38D-04 DEPred=-3.58D-04 R=-9.45D-01 Trust test=-9.45D-01 RLast= 2.57D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00272 0.00277 0.00482 0.00490 0.00626 Eigenvalues --- 0.01657 0.02137 0.03385 0.03528 0.03653 Eigenvalues --- 0.03989 0.04445 0.04680 0.04834 0.04992 Eigenvalues --- 0.05147 0.05447 0.05513 0.05526 0.05530 Eigenvalues --- 0.06382 0.06450 0.07412 0.08128 0.08164 Eigenvalues --- 0.08276 0.09140 0.11626 0.13121 0.14396 Eigenvalues --- 0.15608 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16085 0.17618 0.18617 0.20785 0.24822 Eigenvalues --- 0.25160 0.27020 0.27827 0.28331 0.28788 Eigenvalues --- 0.28836 0.29568 0.29654 0.30812 0.31884 Eigenvalues --- 0.31911 0.31922 0.31961 0.31969 0.32006 Eigenvalues --- 0.32040 0.32053 0.32113 0.32134 0.32136 Eigenvalues --- 0.32149 0.32279 0.99912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.05260328D-03. DidBck=T Rises=T En-DIIS coefs: 0.41641 0.58359 Iteration 1 RMS(Cart)= 0.01110299 RMS(Int)= 0.00041645 Iteration 2 RMS(Cart)= 0.00038339 RMS(Int)= 0.00009536 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009536 ClnCor: largest displacement from symmetrization is 1.08D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89265 -0.00010 -0.00026 -0.00142 -0.00178 2.89087 R2 2.91538 0.00116 -0.00134 0.00299 0.00164 2.91703 R3 2.06921 0.00113 0.00212 -0.00064 0.00148 2.07069 R4 2.06255 0.00154 0.00341 -0.00189 0.00152 2.06407 R5 2.89265 -0.00010 -0.00026 -0.00142 -0.00178 2.89087 R6 2.06889 0.00116 0.00236 -0.00093 0.00143 2.07031 R7 2.06234 0.00146 0.00407 -0.00295 0.00112 2.06346 R8 2.91538 0.00116 -0.00134 0.00299 0.00164 2.91703 R9 2.06921 0.00113 0.00212 -0.00064 0.00148 2.07069 R10 2.06255 0.00154 0.00341 -0.00189 0.00152 2.06407 R11 2.88845 0.00020 0.00017 0.00162 0.00190 2.89035 R12 2.07641 0.00040 0.00190 -0.00125 0.00065 2.07706 R13 2.88257 0.00016 0.00191 -0.00195 -0.00004 2.88253 R14 2.88845 0.00020 0.00017 0.00162 0.00190 2.89035 R15 2.28964 -0.00018 -0.00022 0.00017 -0.00005 2.28958 R16 2.88257 0.00016 0.00191 -0.00195 -0.00004 2.88253 R17 2.07641 0.00040 0.00190 -0.00125 0.00065 2.07706 R18 2.05919 0.00150 0.00275 -0.00096 0.00179 2.06098 R19 2.06148 0.00121 0.00290 -0.00157 0.00133 2.06281 R20 2.05565 0.00152 0.00373 -0.00229 0.00144 2.05709 R21 2.05919 0.00150 0.00275 -0.00096 0.00179 2.06098 R22 2.05565 0.00152 0.00373 -0.00229 0.00144 2.05709 R23 2.06148 0.00121 0.00290 -0.00157 0.00133 2.06281 A1 1.96223 -0.00010 0.00054 -0.00081 -0.00018 1.96205 A2 1.91170 -0.00006 -0.00295 0.00367 0.00076 1.91245 A3 1.93175 -0.00021 -0.00281 0.00266 -0.00022 1.93153 A4 1.89583 0.00013 -0.00047 0.00175 0.00124 1.89707 A5 1.90261 0.00027 0.00466 -0.00606 -0.00142 1.90119 A6 1.85637 -0.00002 0.00109 -0.00126 -0.00015 1.85622 A7 1.94573 0.00004 -0.00498 0.00346 -0.00139 1.94434 A8 1.90847 0.00010 0.00030 0.00204 0.00230 1.91077 A9 1.92121 -0.00016 0.00161 -0.00353 -0.00196 1.91925 A10 1.90847 0.00010 0.00030 0.00204 0.00230 1.91077 A11 1.92121 -0.00016 0.00161 -0.00353 -0.00196 1.91925 A12 1.85655 0.00008 0.00146 -0.00060 0.00089 1.85743 A13 1.96223 -0.00010 0.00054 -0.00081 -0.00018 1.96205 A14 1.91170 -0.00006 -0.00295 0.00367 0.00076 1.91245 A15 1.93175 -0.00021 -0.00281 0.00266 -0.00022 1.93153 A16 1.89583 0.00013 -0.00047 0.00175 0.00124 1.89707 A17 1.90261 0.00027 0.00466 -0.00606 -0.00142 1.90119 A18 1.85637 -0.00002 0.00109 -0.00126 -0.00015 1.85622 A19 1.91286 0.00066 0.00969 -0.00585 0.00408 1.91694 A20 1.86693 0.00028 0.00409 -0.00412 -0.00001 1.86692 A21 1.97118 -0.00089 -0.00453 0.00224 -0.00239 1.96879 A22 1.84121 -0.00078 -0.00206 -0.00103 -0.00302 1.83818 A23 1.96306 0.00043 -0.00141 0.00169 0.00013 1.96319 A24 1.90146 0.00030 -0.00564 0.00672 0.00112 1.90258 A25 2.01395 -0.00021 0.00589 0.00009 0.00621 2.02016 A26 2.13249 0.00024 -0.00180 0.00140 -0.00099 2.13150 A27 2.13249 0.00024 -0.00180 0.00140 -0.00099 2.13150 A28 1.91286 0.00066 0.00969 -0.00585 0.00408 1.91694 A29 1.97118 -0.00089 -0.00453 0.00224 -0.00239 1.96879 A30 1.86693 0.00028 0.00409 -0.00412 -0.00001 1.86692 A31 1.96306 0.00043 -0.00141 0.00169 0.00013 1.96319 A32 1.84121 -0.00078 -0.00206 -0.00103 -0.00302 1.83818 A33 1.90146 0.00030 -0.00564 0.00672 0.00112 1.90258 A34 1.93671 -0.00000 0.00102 -0.00141 -0.00038 1.93633 A35 1.92344 0.00032 0.00018 0.00095 0.00114 1.92458 A36 1.94508 -0.00040 0.00312 -0.00564 -0.00252 1.94256 A37 1.89063 -0.00015 -0.00210 0.00253 0.00043 1.89106 A38 1.87192 0.00018 0.00188 -0.00211 -0.00021 1.87171 A39 1.89422 0.00006 -0.00435 0.00597 0.00162 1.89584 A40 1.93671 -0.00000 0.00102 -0.00141 -0.00038 1.93633 A41 1.94508 -0.00040 0.00312 -0.00564 -0.00252 1.94256 A42 1.92344 0.00032 0.00018 0.00095 0.00114 1.92458 A43 1.87192 0.00018 0.00188 -0.00211 -0.00021 1.87171 A44 1.89063 -0.00015 -0.00210 0.00253 0.00043 1.89106 A45 1.89422 0.00006 -0.00435 0.00597 0.00162 1.89584 D1 -0.96110 -0.00021 -0.00979 0.00116 -0.00862 -0.96971 D2 1.15131 0.00001 -0.01243 0.00733 -0.00509 1.14622 D3 -3.09833 0.00008 -0.00956 0.00577 -0.00381 -3.10214 D4 1.14836 -0.00015 -0.01207 0.00539 -0.00664 1.14172 D5 -3.02242 0.00007 -0.01470 0.01156 -0.00312 -3.02554 D6 -0.98887 0.00014 -0.01184 0.00999 -0.00184 -0.99071 D7 -3.09344 -0.00033 -0.01415 0.00763 -0.00649 -3.09993 D8 -0.98103 -0.00011 -0.01678 0.01380 -0.00297 -0.98401 D9 1.05251 -0.00005 -0.01392 0.01224 -0.00169 1.05082 D10 0.92267 -0.00033 -0.00954 0.00290 -0.00650 0.91617 D11 3.12619 0.00008 -0.00721 0.00223 -0.00492 3.12127 D12 -1.06522 0.00011 -0.01418 0.00915 -0.00496 -1.07018 D13 -1.19587 -0.00028 -0.00585 -0.00240 -0.00819 -1.20407 D14 1.00765 0.00013 -0.00353 -0.00308 -0.00661 1.00104 D15 3.09943 0.00016 -0.01049 0.00384 -0.00665 3.09278 D16 3.07143 -0.00048 -0.00940 0.00140 -0.00792 3.06351 D17 -1.00823 -0.00006 -0.00708 0.00073 -0.00635 -1.01458 D18 1.08355 -0.00004 -0.01404 0.00765 -0.00639 1.07716 D19 0.96110 0.00021 0.00979 -0.00116 0.00862 0.96971 D20 -1.14836 0.00015 0.01207 -0.00539 0.00664 -1.14172 D21 3.09344 0.00033 0.01415 -0.00763 0.00649 3.09993 D22 -1.15131 -0.00001 0.01243 -0.00733 0.00509 -1.14622 D23 3.02242 -0.00007 0.01470 -0.01156 0.00312 3.02554 D24 0.98103 0.00011 0.01678 -0.01380 0.00297 0.98401 D25 3.09833 -0.00008 0.00956 -0.00577 0.00381 3.10214 D26 0.98887 -0.00014 0.01184 -0.00999 0.00184 0.99071 D27 -1.05251 0.00005 0.01392 -0.01224 0.00169 -1.05082 D28 -0.92267 0.00033 0.00954 -0.00290 0.00650 -0.91617 D29 1.06522 -0.00011 0.01418 -0.00915 0.00496 1.07018 D30 -3.12619 -0.00008 0.00721 -0.00223 0.00492 -3.12127 D31 1.19587 0.00028 0.00585 0.00240 0.00819 1.20407 D32 -3.09943 -0.00016 0.01049 -0.00384 0.00665 -3.09278 D33 -1.00765 -0.00013 0.00353 0.00308 0.00661 -1.00104 D34 -3.07143 0.00048 0.00940 -0.00140 0.00792 -3.06351 D35 -1.08355 0.00004 0.01404 -0.00765 0.00639 -1.07716 D36 1.00823 0.00006 0.00708 -0.00073 0.00635 1.01458 D37 0.93029 -0.00133 -0.03545 0.01324 -0.02213 0.90816 D38 -2.30836 0.00179 0.03724 0.04604 0.08334 -2.22502 D39 -1.07412 -0.00156 -0.04373 0.02131 -0.02245 -1.09657 D40 1.97041 0.00156 0.02896 0.05411 0.08302 2.05343 D41 3.13843 -0.00166 -0.03491 0.01290 -0.02200 3.11643 D42 -0.10022 0.00146 0.03778 0.04571 0.08347 -0.01675 D43 1.08543 0.00017 0.00712 -0.00859 -0.00140 1.08403 D44 -3.11285 0.00013 0.01228 -0.01592 -0.00358 -3.11644 D45 -1.00873 0.00015 0.00897 -0.01147 -0.00243 -1.01117 D46 -1.09100 -0.00035 -0.00118 -0.00386 -0.00509 -1.09609 D47 0.99391 -0.00040 0.00398 -0.01119 -0.00728 0.98663 D48 3.09803 -0.00037 0.00067 -0.00674 -0.00613 3.09190 D49 -3.12593 0.00017 0.00570 -0.00785 -0.00215 -3.12809 D50 -1.04103 0.00013 0.01086 -0.01518 -0.00434 -1.04537 D51 1.06309 0.00015 0.00755 -0.01073 -0.00319 1.05990 D52 -0.93029 0.00133 0.03545 -0.01324 0.02213 -0.90816 D53 -3.13843 0.00166 0.03491 -0.01290 0.02200 -3.11643 D54 1.07412 0.00156 0.04373 -0.02131 0.02245 1.09657 D55 2.30836 -0.00179 -0.03724 -0.04604 -0.08334 2.22502 D56 0.10022 -0.00146 -0.03778 -0.04571 -0.08347 0.01675 D57 -1.97041 -0.00156 -0.02896 -0.05411 -0.08302 -2.05343 D58 -1.08543 -0.00017 -0.00712 0.00859 0.00140 -1.08403 D59 1.00873 -0.00015 -0.00897 0.01147 0.00243 1.01117 D60 3.11285 -0.00013 -0.01228 0.01592 0.00358 3.11644 D61 1.09100 0.00035 0.00118 0.00386 0.00509 1.09609 D62 -3.09803 0.00037 -0.00067 0.00674 0.00613 -3.09190 D63 -0.99391 0.00040 -0.00398 0.01119 0.00728 -0.98663 D64 3.12593 -0.00017 -0.00570 0.00785 0.00215 3.12809 D65 -1.06309 -0.00015 -0.00755 0.01073 0.00319 -1.05990 D66 1.04103 -0.00013 -0.01086 0.01518 0.00434 1.04537 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.089385 0.001800 NO RMS Displacement 0.011080 0.001200 NO Predicted change in Energy=-5.518643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010851 -0.001793 0.009252 2 6 0 -0.005570 -0.019816 1.538917 3 6 0 1.420423 -0.001793 2.092491 4 6 0 2.240710 1.195685 1.567180 5 6 0 2.176696 1.238340 0.039607 6 6 0 0.773720 1.195685 -0.568043 7 6 0 0.798032 1.206577 -2.093179 8 1 0 1.299614 0.319365 -2.481424 9 1 0 -0.219659 1.226221 -2.487500 10 1 0 1.335165 2.073470 -2.473919 11 1 0 0.274923 2.107882 -0.211405 12 8 0 3.174287 1.293256 -0.645781 13 1 0 1.728898 2.107882 1.904874 14 6 0 3.673091 1.206577 2.091506 15 1 0 4.215405 0.319365 1.762549 16 1 0 4.221151 2.073470 1.726671 17 1 0 3.676160 1.226221 3.182916 18 1 0 1.934162 -0.928681 1.813845 19 1 0 1.409797 0.027664 3.184302 20 1 0 -0.555015 0.849591 1.916409 21 1 0 -0.535809 -0.902116 1.903214 22 1 0 0.433518 -0.928681 -0.370362 23 1 0 -1.033829 0.027664 -0.372428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529780 0.000000 3 C 2.527535 1.529780 0.000000 4 C 2.988415 2.554216 1.543624 0.000000 5 C 2.514799 2.931411 2.514799 1.529509 0.000000 6 C 1.543624 2.554216 2.988415 2.590606 1.529509 7 C 2.556300 3.916879 4.400837 3.934422 2.539783 8 H 2.832654 4.240482 4.586768 4.247917 2.823010 9 H 2.790232 4.220246 5.017391 4.742867 3.482662 10 H 3.504941 4.720410 5.016581 4.233320 2.779105 11 H 2.140347 2.769369 3.327287 2.803531 2.106145 12 O 3.500189 4.075360 3.500189 2.403806 1.211594 13 H 3.327287 2.769369 2.140347 1.099133 2.106145 14 C 4.400837 3.916879 2.556300 1.525369 2.539783 15 H 4.586768 4.240482 2.832654 2.169222 2.823010 16 H 5.016581 4.720410 3.504941 2.172116 2.779105 17 H 5.017391 4.220246 2.790232 2.161493 3.482662 18 H 2.810472 2.159671 1.095761 2.160496 2.811178 19 H 3.478512 2.170900 1.092260 2.160966 3.455862 20 H 2.158290 1.095563 2.158290 2.838631 3.337028 21 H 2.161771 1.091933 2.161771 3.496104 3.925846 22 H 1.095761 2.159671 2.810472 3.396019 2.811178 23 H 1.092260 2.170900 3.478512 3.981075 3.455862 6 7 8 9 10 6 C 0.000000 7 C 1.525369 0.000000 8 H 2.169222 1.090625 0.000000 9 H 2.161493 1.091591 1.769354 0.000000 10 H 2.172116 1.088567 1.754481 1.770733 0.000000 11 H 1.099133 2.151063 3.066231 2.490492 2.498853 12 O 2.403806 2.783714 2.798651 3.862033 2.707986 13 H 2.803531 4.202772 4.756331 4.885402 4.396593 14 C 3.934422 5.077160 5.228023 6.010091 5.201971 15 H 4.247917 5.228023 5.149092 6.209276 5.414825 16 H 4.233320 5.201971 5.414825 6.180442 5.096456 17 H 4.742867 6.010091 6.209276 6.879755 6.180442 18 H 3.396019 4.595101 4.517699 5.271064 5.268455 19 H 3.981075 5.442049 5.674300 6.021711 6.017171 20 H 2.838631 4.246761 4.802262 4.432689 4.934130 21 H 3.496104 4.711356 4.907733 4.889595 5.613728 22 H 2.160496 2.767723 2.600831 3.090714 3.775026 23 H 2.160966 2.776065 3.158783 2.563775 3.770109 11 12 13 14 15 11 H 0.000000 12 O 3.042796 0.000000 13 H 2.567621 3.042796 0.000000 14 C 4.202772 2.783714 2.151063 0.000000 15 H 4.756331 2.798651 3.066231 1.090625 0.000000 16 H 4.396593 2.707986 2.498853 1.088567 1.754481 17 H 4.885402 3.862033 2.490492 1.091591 1.769354 18 H 4.009417 3.539022 3.044854 2.767723 2.600831 19 H 4.140781 4.402804 2.462939 2.776065 3.158783 20 H 2.607621 4.546356 2.607621 4.246761 4.802262 21 H 3.766827 5.008178 3.766827 4.711356 4.907733 22 H 3.044854 3.539022 4.009417 4.595101 4.517699 23 H 2.462939 4.402804 4.140781 5.442049 5.674300 16 17 18 19 20 16 H 0.000000 17 H 1.770733 0.000000 18 H 3.775026 3.090714 0.000000 19 H 3.770109 2.563775 1.751487 0.000000 20 H 4.934130 4.432689 3.060845 2.478629 0.000000 21 H 5.613728 4.889595 2.471730 2.508198 1.751861 22 H 5.268455 5.271064 2.650037 3.808327 3.060845 23 H 6.017171 6.021711 3.808327 4.315279 2.478629 21 22 23 21 H 0.000000 22 H 2.471730 0.000000 23 H 2.508198 1.751487 0.000000 Stoichiometry C8H14O Framework group CS[SG(C2H2O),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789666 1.060875 1.263767 2 6 0 0.797065 1.922886 0.000000 3 6 0 0.789666 1.060875 -1.263767 4 6 0 -0.395722 0.072626 -1.295303 5 6 0 -0.428364 -0.740100 -0.000000 6 6 0 -0.395722 0.072626 1.295303 7 6 0 -0.395722 -0.811123 2.538580 8 1 0 0.499227 -1.433406 2.574546 9 1 0 -0.422951 -0.195906 3.439878 10 1 0 -1.254436 -1.480075 2.548228 11 1 0 -1.315407 0.674408 1.283810 12 8 0 -0.468358 -1.951034 -0.000000 13 1 0 -1.315407 0.674408 -1.283810 14 6 0 -0.395722 -0.811123 -2.538580 15 1 0 0.499227 -1.433406 -2.574546 16 1 0 -1.254436 -1.480075 -2.548228 17 1 0 -0.422951 -0.195906 -3.439878 18 1 0 1.723646 0.491120 -1.325018 19 1 0 0.752483 1.687485 -2.157639 20 1 0 -0.080491 2.578747 0.000000 21 1 0 1.671369 2.577035 0.000000 22 1 0 1.723646 0.491120 1.325018 23 1 0 0.752483 1.687485 2.157639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1321121 1.5770797 0.9790471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 196 symmetry adapted cartesian basis functions of A' symmetry. There are 149 symmetry adapted cartesian basis functions of A" symmetry. There are 184 symmetry adapted basis functions of A' symmetry. There are 143 symmetry adapted basis functions of A" symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.2611215513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+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= 327 RedAO= T EigKep= 9.70D-06 NBF= 184 143 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 184 143 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199225/Gau-1654543.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000000 -0.000000 0.002583 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') 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) = -388.640801875 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000712611 -0.000042441 0.000364099 2 6 0.000628492 0.000365915 -0.000431801 3 6 -0.000084281 -0.000042441 -0.000795789 4 6 0.000056374 0.000797271 -0.000914816 5 6 0.000079929 -0.001005226 -0.000054915 6 6 0.000874167 0.000797271 0.000275494 7 6 -0.000278489 -0.000272712 0.000970305 8 1 0.000298696 -0.000697161 -0.000262210 9 1 -0.000584517 0.000078942 -0.000364392 10 1 0.000444244 0.000910558 -0.000463643 11 1 -0.000457192 0.000306311 0.000058404 12 8 -0.000042470 -0.000158928 0.000029179 13 1 -0.000218499 0.000306311 0.000405825 14 6 -0.001005631 -0.000272712 -0.000088060 15 1 0.000351897 -0.000697161 -0.000184776 16 1 0.000592131 0.000910558 -0.000248391 17 1 0.000130499 0.000078942 0.000676322 18 1 0.000217700 -0.000456916 -0.000275061 19 1 -0.000234628 -0.000005979 0.000988738 20 1 -0.000254952 0.000521454 0.000175163 21 1 -0.000553818 -0.000958963 0.000380496 22 1 0.000334842 -0.000456916 -0.000104559 23 1 -0.001007105 -0.000005979 -0.000135613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007105 RMS 0.000510729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001171379 RMS 0.000288523 Search for a local minimum. Step number 4 out of a maximum of 138 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= -5.42D-04 DEPred=-5.52D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 4.2426D-01 6.4583D-01 Trust test= 9.83D-01 RLast= 2.15D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00271 0.00277 0.00437 0.00486 0.00575 Eigenvalues --- 0.01679 0.02136 0.03444 0.03525 0.03739 Eigenvalues --- 0.04019 0.04455 0.04759 0.04929 0.04989 Eigenvalues --- 0.05447 0.05464 0.05522 0.05525 0.05552 Eigenvalues --- 0.06368 0.06730 0.07405 0.08112 0.08274 Eigenvalues --- 0.08282 0.09146 0.11648 0.13186 0.14807 Eigenvalues --- 0.15882 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16067 0.17628 0.18624 0.20825 0.24999 Eigenvalues --- 0.27010 0.27063 0.27823 0.28363 0.28788 Eigenvalues --- 0.28827 0.29666 0.29700 0.31879 0.31884 Eigenvalues --- 0.31911 0.31922 0.31965 0.32006 0.32011 Eigenvalues --- 0.32048 0.32113 0.32121 0.32136 0.32149 Eigenvalues --- 0.32207 0.34626 0.99921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.66706075D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54404 -0.16557 -0.37847 Iteration 1 RMS(Cart)= 0.01025315 RMS(Int)= 0.00008388 Iteration 2 RMS(Cart)= 0.00009877 RMS(Int)= 0.00004945 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004945 ClnCor: largest displacement from symmetrization is 1.01D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89087 -0.00013 -0.00080 0.00088 0.00008 2.89095 R2 2.91703 0.00051 0.00176 0.00081 0.00257 2.91960 R3 2.07069 0.00056 -0.00057 0.00204 0.00147 2.07216 R4 2.06407 0.00099 -0.00138 0.00414 0.00275 2.06683 R5 2.89087 -0.00013 -0.00080 0.00088 0.00008 2.89095 R6 2.07031 0.00060 -0.00075 0.00232 0.00157 2.07188 R7 2.06346 0.00117 -0.00203 0.00528 0.00325 2.06671 R8 2.91703 0.00051 0.00176 0.00081 0.00257 2.91960 R9 2.07069 0.00056 -0.00057 0.00204 0.00147 2.07216 R10 2.06407 0.00099 -0.00138 0.00414 0.00275 2.06683 R11 2.89035 -0.00020 0.00092 -0.00225 -0.00133 2.88902 R12 2.07706 0.00048 -0.00088 0.00205 0.00117 2.07823 R13 2.88253 0.00012 -0.00126 0.00121 -0.00005 2.88248 R14 2.89035 -0.00020 0.00092 -0.00225 -0.00133 2.88902 R15 2.28958 -0.00006 0.00011 -0.00013 -0.00001 2.28957 R16 2.88253 0.00012 -0.00126 0.00121 -0.00005 2.88248 R17 2.07706 0.00048 -0.00088 0.00205 0.00117 2.07823 R18 2.06098 0.00080 -0.00081 0.00299 0.00218 2.06316 R19 2.06281 0.00068 -0.00116 0.00286 0.00170 2.06451 R20 2.05709 0.00111 -0.00163 0.00469 0.00306 2.06015 R21 2.06098 0.00080 -0.00081 0.00299 0.00218 2.06316 R22 2.05709 0.00111 -0.00163 0.00469 0.00306 2.06015 R23 2.06281 0.00068 -0.00116 0.00286 0.00170 2.06451 A1 1.96205 0.00008 -0.00045 0.00033 -0.00020 1.96185 A2 1.91245 -0.00001 0.00232 -0.00242 -0.00009 1.91237 A3 1.93153 -0.00021 0.00170 -0.00285 -0.00113 1.93040 A4 1.89707 -0.00006 0.00098 -0.00128 -0.00028 1.89679 A5 1.90119 0.00013 -0.00379 0.00472 0.00096 1.90215 A6 1.85622 0.00007 -0.00079 0.00161 0.00080 1.85702 A7 1.94434 -0.00014 0.00247 -0.00174 0.00066 1.94500 A8 1.91077 0.00002 0.00106 -0.00148 -0.00042 1.91035 A9 1.91925 0.00005 -0.00211 0.00204 -0.00005 1.91920 A10 1.91077 0.00002 0.00106 -0.00148 -0.00042 1.91035 A11 1.91925 0.00005 -0.00211 0.00204 -0.00005 1.91920 A12 1.85743 0.00000 -0.00046 0.00071 0.00024 1.85767 A13 1.96205 0.00008 -0.00045 0.00033 -0.00020 1.96185 A14 1.91245 -0.00001 0.00232 -0.00242 -0.00009 1.91237 A15 1.93153 -0.00021 0.00170 -0.00285 -0.00113 1.93040 A16 1.89707 -0.00006 0.00098 -0.00128 -0.00028 1.89679 A17 1.90119 0.00013 -0.00379 0.00472 0.00096 1.90215 A18 1.85622 0.00007 -0.00079 0.00161 0.00080 1.85702 A19 1.91694 -0.00011 -0.00406 -0.00147 -0.00559 1.91135 A20 1.86692 0.00008 -0.00266 0.00240 -0.00028 1.86665 A21 1.96879 -0.00010 0.00164 -0.00168 -0.00002 1.96877 A22 1.83818 0.00016 -0.00031 0.00437 0.00404 1.84222 A23 1.96319 0.00007 0.00098 -0.00007 0.00093 1.96412 A24 1.90258 -0.00008 0.00427 -0.00302 0.00124 1.90382 A25 2.02016 -0.00004 -0.00044 -0.00315 -0.00395 2.01621 A26 2.13150 0.00002 0.00063 0.00159 0.00194 2.13344 A27 2.13150 0.00002 0.00063 0.00159 0.00194 2.13344 A28 1.91694 -0.00011 -0.00406 -0.00147 -0.00559 1.91135 A29 1.96879 -0.00010 0.00164 -0.00168 -0.00002 1.96877 A30 1.86692 0.00008 -0.00266 0.00240 -0.00028 1.86665 A31 1.96319 0.00007 0.00098 -0.00007 0.00093 1.96412 A32 1.83818 0.00016 -0.00031 0.00437 0.00404 1.84222 A33 1.90258 -0.00008 0.00427 -0.00302 0.00124 1.90382 A34 1.93633 -0.00007 -0.00087 0.00028 -0.00060 1.93573 A35 1.92458 0.00015 0.00050 0.00032 0.00082 1.92540 A36 1.94256 0.00009 -0.00339 0.00338 -0.00002 1.94254 A37 1.89106 -0.00006 0.00160 -0.00164 -0.00005 1.89101 A38 1.87171 0.00002 -0.00134 0.00144 0.00008 1.87179 A39 1.89584 -0.00016 0.00370 -0.00397 -0.00026 1.89558 A40 1.93633 -0.00007 -0.00087 0.00028 -0.00060 1.93573 A41 1.94256 0.00009 -0.00339 0.00338 -0.00002 1.94254 A42 1.92458 0.00015 0.00050 0.00032 0.00082 1.92540 A43 1.87171 0.00002 -0.00134 0.00144 0.00008 1.87179 A44 1.89106 -0.00006 0.00160 -0.00164 -0.00005 1.89101 A45 1.89584 -0.00016 0.00370 -0.00397 -0.00026 1.89558 D1 -0.96971 0.00005 0.00166 0.00228 0.00395 -0.96576 D2 1.14622 0.00000 0.00529 -0.00171 0.00358 1.14979 D3 -3.10214 0.00005 0.00412 -0.00054 0.00359 -3.09855 D4 1.14172 0.00002 0.00422 -0.00080 0.00341 1.14513 D5 -3.02554 -0.00003 0.00784 -0.00480 0.00303 -3.02251 D6 -0.99071 0.00002 0.00668 -0.00362 0.00305 -0.98766 D7 -3.09993 -0.00002 0.00564 -0.00199 0.00367 -3.09626 D8 -0.98401 -0.00007 0.00927 -0.00598 0.00329 -0.98071 D9 1.05082 -0.00002 0.00811 -0.00481 0.00331 1.05413 D10 0.91617 0.00015 0.00265 0.00431 0.00695 0.92311 D11 3.12127 0.00008 0.00200 0.00178 0.00378 3.12505 D12 -1.07018 -0.00002 0.00649 -0.00136 0.00512 -1.06506 D13 -1.20407 0.00015 -0.00066 0.00803 0.00738 -1.19669 D14 1.00104 0.00008 -0.00131 0.00551 0.00421 1.00524 D15 3.09278 -0.00002 0.00318 0.00236 0.00555 3.09832 D16 3.06351 0.00003 0.00179 0.00427 0.00606 3.06956 D17 -1.01458 -0.00004 0.00114 0.00175 0.00289 -1.01169 D18 1.07716 -0.00015 0.00563 -0.00140 0.00423 1.08139 D19 0.96971 -0.00005 -0.00166 -0.00228 -0.00395 0.96576 D20 -1.14172 -0.00002 -0.00422 0.00080 -0.00341 -1.14513 D21 3.09993 0.00002 -0.00564 0.00199 -0.00367 3.09626 D22 -1.14622 -0.00000 -0.00529 0.00171 -0.00358 -1.14979 D23 3.02554 0.00003 -0.00784 0.00480 -0.00303 3.02251 D24 0.98401 0.00007 -0.00927 0.00598 -0.00329 0.98071 D25 3.10214 -0.00005 -0.00412 0.00054 -0.00359 3.09855 D26 0.99071 -0.00002 -0.00668 0.00362 -0.00305 0.98766 D27 -1.05082 0.00002 -0.00811 0.00481 -0.00331 -1.05413 D28 -0.91617 -0.00015 -0.00265 -0.00431 -0.00695 -0.92311 D29 1.07018 0.00002 -0.00649 0.00136 -0.00512 1.06506 D30 -3.12127 -0.00008 -0.00200 -0.00178 -0.00378 -3.12505 D31 1.20407 -0.00015 0.00066 -0.00803 -0.00738 1.19669 D32 -3.09278 0.00002 -0.00318 -0.00236 -0.00555 -3.09832 D33 -1.00104 -0.00008 0.00131 -0.00551 -0.00421 -1.00524 D34 -3.06351 -0.00003 -0.00179 -0.00427 -0.00606 -3.06956 D35 -1.07716 0.00015 -0.00563 0.00140 -0.00423 -1.08139 D36 1.01458 0.00004 -0.00114 -0.00175 -0.00289 1.01169 D37 0.90816 0.00028 0.01095 0.00923 0.02015 0.92831 D38 -2.22502 0.00014 0.02119 0.00513 0.02631 -2.19871 D39 -1.09657 0.00016 0.01615 0.00484 0.02099 -1.07558 D40 2.05343 0.00003 0.02639 0.00075 0.02715 2.08058 D41 3.11643 0.00011 0.01067 0.00581 0.01647 3.13290 D42 -0.01675 -0.00002 0.02091 0.00171 0.02263 0.00587 D43 1.08403 -0.00008 -0.00538 -0.00271 -0.00812 1.07591 D44 -3.11644 -0.00003 -0.00991 0.00150 -0.00842 -3.12486 D45 -1.01117 -0.00007 -0.00714 -0.00105 -0.00821 -1.01938 D46 -1.09609 0.00009 -0.00201 0.00066 -0.00133 -1.09742 D47 0.98663 0.00014 -0.00654 0.00488 -0.00163 0.98500 D48 3.09190 0.00011 -0.00377 0.00233 -0.00142 3.09048 D49 -3.12809 -0.00010 -0.00487 -0.00278 -0.00765 -3.13574 D50 -1.04537 -0.00005 -0.00940 0.00144 -0.00795 -1.05332 D51 1.05990 -0.00009 -0.00663 -0.00111 -0.00774 1.05216 D52 -0.90816 -0.00028 -0.01095 -0.00923 -0.02015 -0.92831 D53 -3.11643 -0.00011 -0.01067 -0.00581 -0.01647 -3.13290 D54 1.09657 -0.00016 -0.01615 -0.00484 -0.02099 1.07558 D55 2.22502 -0.00014 -0.02119 -0.00513 -0.02631 2.19871 D56 0.01675 0.00002 -0.02091 -0.00171 -0.02263 -0.00587 D57 -2.05343 -0.00003 -0.02639 -0.00075 -0.02715 -2.08058 D58 -1.08403 0.00008 0.00538 0.00271 0.00812 -1.07591 D59 1.01117 0.00007 0.00714 0.00105 0.00821 1.01938 D60 3.11644 0.00003 0.00991 -0.00150 0.00842 3.12486 D61 1.09609 -0.00009 0.00201 -0.00066 0.00133 1.09742 D62 -3.09190 -0.00011 0.00377 -0.00233 0.00142 -3.09048 D63 -0.98663 -0.00014 0.00654 -0.00488 0.00163 -0.98500 D64 3.12809 0.00010 0.00487 0.00278 0.00765 3.13574 D65 -1.05990 0.00009 0.00663 0.00111 0.00774 -1.05216 D66 1.04537 0.00005 0.00940 -0.00144 0.00795 1.05332 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.080918 0.001800 NO RMS Displacement 0.010267 0.001200 NO Predicted change in Energy=-3.308596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009791 -0.002563 0.008133 2 6 0 -0.003936 -0.024065 1.537794 3 6 0 1.421848 -0.002563 2.091904 4 6 0 2.240543 1.196892 1.564619 5 6 0 2.180116 1.224439 0.037257 6 6 0 0.776051 1.196892 -0.566968 7 6 0 0.795483 1.214361 -2.092088 8 1 0 1.287383 0.322700 -2.485733 9 1 0 -0.223755 1.246205 -2.484101 10 1 0 1.341214 2.078582 -2.471297 11 1 0 0.280604 2.108875 -0.203273 12 8 0 3.178497 1.250436 -0.648674 13 1 0 1.723344 2.108875 1.896655 14 6 0 3.671157 1.214361 2.093494 15 1 0 4.215041 0.322700 1.775512 16 1 0 4.220873 2.078582 1.720084 17 1 0 3.671518 1.246205 3.185520 18 1 0 1.937925 -0.929303 1.814025 19 1 0 1.409495 0.028133 3.185120 20 1 0 -0.556329 0.843637 1.917312 21 1 0 -0.532259 -0.910180 1.900775 22 1 0 0.434700 -0.929303 -0.373940 23 1 0 -1.034701 0.028133 -0.372439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529824 0.000000 3 C 2.528180 1.529824 0.000000 4 C 2.987532 2.555219 1.544986 0.000000 5 C 2.510393 2.929242 2.510393 1.528805 0.000000 6 C 1.544986 2.555219 2.987532 2.586194 1.528805 7 C 2.557400 3.917756 4.402161 3.931921 2.539964 8 H 2.829810 4.239873 4.591147 4.251833 2.824108 9 H 2.795788 4.223452 5.020682 4.739971 3.483721 10 H 3.507699 4.722644 5.016021 4.227858 2.779597 11 H 2.141773 2.767980 3.320910 2.792583 2.109082 12 O 3.488063 4.066064 3.488063 2.404431 1.211587 13 H 3.320910 2.767980 2.141773 1.099753 2.109082 14 C 4.402161 3.917756 2.557400 1.525343 2.539964 15 H 4.591147 4.239873 2.829810 2.169638 2.824108 16 H 5.016021 4.722644 3.507699 2.173305 2.779597 17 H 5.020682 4.223452 2.795788 2.162739 3.483721 18 H 2.813128 2.160228 1.096539 2.162056 2.802528 19 H 3.479736 2.171219 1.093717 2.163946 3.454569 20 H 2.158639 1.096394 2.158639 2.841069 3.341817 21 H 2.163062 1.093654 2.163062 3.498741 3.922534 22 H 1.096539 2.160228 2.813128 3.397026 2.802528 23 H 1.093717 2.171219 3.479736 3.980630 3.454569 6 7 8 9 10 6 C 0.000000 7 C 1.525343 0.000000 8 H 2.169638 1.091779 0.000000 9 H 2.162739 1.092490 1.770988 0.000000 10 H 2.173305 1.090184 1.756766 1.772609 0.000000 11 H 1.099753 2.152412 3.068168 2.490132 2.503946 12 O 2.404431 2.786306 2.794959 3.865764 2.717239 13 H 2.792583 4.191796 4.752453 4.870977 4.384740 14 C 3.931921 5.078248 5.238966 6.010469 5.197387 15 H 4.251833 5.238966 5.170048 6.220938 5.420091 16 H 4.227858 5.197387 5.420091 6.174362 5.085284 17 H 4.739971 6.010469 6.220938 6.878790 6.174362 18 H 3.397026 4.599802 4.525333 5.280112 5.269480 19 H 3.980630 5.443626 5.679811 6.024224 6.016981 20 H 2.841069 4.247365 4.801818 4.432279 4.938182 21 H 3.498741 4.713759 4.906378 4.896153 5.617617 22 H 2.162056 2.770828 2.598894 3.101480 3.777307 23 H 2.163946 2.777391 3.153546 2.569134 3.775516 11 12 13 14 15 11 H 0.000000 12 O 3.055010 0.000000 13 H 2.547783 3.055010 0.000000 14 C 4.191796 2.786306 2.152412 0.000000 15 H 4.752453 2.794959 3.068168 1.091779 0.000000 16 H 4.384740 2.717239 2.503946 1.090184 1.756766 17 H 4.870977 3.865764 2.490132 1.092490 1.770988 18 H 4.005837 3.514991 3.046867 2.770828 2.598894 19 H 4.133411 4.395608 2.467414 2.777391 3.153546 20 H 2.607328 4.549581 2.607328 4.247365 4.801818 21 H 3.768615 4.993762 3.768615 4.713759 4.906378 22 H 3.046867 3.514991 4.005837 4.599802 4.525333 23 H 2.467414 4.395608 4.133411 5.443626 5.679811 16 17 18 19 20 16 H 0.000000 17 H 1.772609 0.000000 18 H 3.777307 3.101480 0.000000 19 H 3.775516 2.569134 1.753803 0.000000 20 H 4.938182 4.432279 3.061909 2.477266 0.000000 21 H 5.617617 4.896153 2.471781 2.510056 1.754060 22 H 5.269480 5.280112 2.654595 3.812324 3.061909 23 H 6.016981 6.024224 3.812324 4.316286 2.477266 21 22 23 21 H 0.000000 22 H 2.471781 0.000000 23 H 2.510056 1.753803 0.000000 Stoichiometry C8H14O Framework group CS[SG(C2H2O),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778031 1.066175 1.264090 2 6 0 0.782427 1.927812 0.000000 3 6 0 0.778031 1.066175 -1.264090 4 6 0 -0.401862 0.069183 -1.293097 5 6 0 -0.413219 -0.746302 -0.000000 6 6 0 -0.401862 0.069183 1.293097 7 6 0 -0.401862 -0.810641 2.539124 8 1 0 0.502099 -1.421157 2.585024 9 1 0 -0.445971 -0.193308 3.439395 10 1 0 -1.252718 -1.492206 2.542642 11 1 0 -1.325862 0.665262 1.273891 12 8 0 -0.415161 -1.957887 -0.000000 13 1 0 -1.325862 0.665262 -1.273891 14 6 0 -0.401862 -0.810641 -2.539124 15 1 0 0.502099 -1.421157 -2.585024 16 1 0 -1.252718 -1.492206 -2.542642 17 1 0 -0.445971 -0.193308 -3.439395 18 1 0 1.716158 0.501975 -1.327297 19 1 0 0.734848 1.694682 -2.158143 20 1 0 -0.098411 2.580654 0.000000 21 1 0 1.655640 2.586279 0.000000 22 1 0 1.716158 0.501975 1.327297 23 1 0 0.734848 1.694682 2.158143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1351226 1.5746932 0.9807600 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 196 symmetry adapted cartesian basis functions of A' symmetry. There are 149 symmetry adapted cartesian basis functions of A" symmetry. There are 184 symmetry adapted basis functions of A' symmetry. There are 143 symmetry adapted basis functions of A" symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.2608486149 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+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= 327 RedAO= T EigKep= 9.62D-06 NBF= 184 143 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 184 143 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199225/Gau-1654543.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 -0.000000 -0.000000 -0.005617 Ang= -0.64 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') 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) = -388.640849592 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000100555 -0.000199909 -0.000126978 2 6 -0.000019167 0.000103735 0.000013169 3 6 0.000154596 -0.000199909 -0.000048322 4 6 -0.000071043 0.000640365 -0.000340362 5 6 -0.000073359 -0.000580287 0.000050401 6 6 0.000292234 0.000640365 0.000188394 7 6 0.000014629 -0.000226006 0.000278199 8 1 -0.000027881 -0.000024010 -0.000053956 9 1 -0.000043136 0.000063957 -0.000121122 10 1 -0.000050374 0.000114616 -0.000117483 11 1 -0.000107354 -0.000083733 -0.000111375 12 8 -0.000105372 -0.000082080 0.000072395 13 1 0.000065460 -0.000083733 0.000140158 14 6 -0.000254442 -0.000226006 -0.000113437 15 1 0.000040366 -0.000024010 0.000045378 16 1 0.000091598 0.000114616 0.000089160 17 1 0.000097591 0.000063957 0.000083709 18 1 0.000043974 0.000005771 -0.000075684 19 1 -0.000074771 -0.000013069 0.000067387 20 1 -0.000024231 0.000064549 0.000016648 21 1 -0.000046569 -0.000061883 0.000031995 22 1 0.000086420 0.000005771 -0.000013903 23 1 -0.000089722 -0.000013069 0.000045626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640365 RMS 0.000172341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157715 RMS 0.000066562 Search for a local minimum. Step number 5 out of a maximum of 138 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= -4.77D-05 DEPred=-3.31D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-02 DXNew= 7.1352D-01 2.6568D-01 Trust test= 1.44D+00 RLast= 8.86D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00261 0.00277 0.00320 0.00490 0.00549 Eigenvalues --- 0.01664 0.02144 0.03454 0.03540 0.03679 Eigenvalues --- 0.04072 0.04441 0.04709 0.04796 0.04990 Eigenvalues --- 0.05460 0.05464 0.05521 0.05527 0.05561 Eigenvalues --- 0.06380 0.06715 0.07405 0.08117 0.08270 Eigenvalues --- 0.08290 0.09112 0.11622 0.13110 0.14693 Eigenvalues --- 0.15886 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.16163 0.17604 0.18802 0.20861 0.24996 Eigenvalues --- 0.27014 0.27178 0.27812 0.28345 0.28788 Eigenvalues --- 0.28817 0.29643 0.29656 0.31883 0.31884 Eigenvalues --- 0.31910 0.31922 0.31969 0.32006 0.32025 Eigenvalues --- 0.32071 0.32106 0.32113 0.32136 0.32149 Eigenvalues --- 0.32401 0.36783 0.99951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.94191157D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82192 -0.88001 -0.01157 0.06966 Iteration 1 RMS(Cart)= 0.00700929 RMS(Int)= 0.00004268 Iteration 2 RMS(Cart)= 0.00005642 RMS(Int)= 0.00001222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001222 ClnCor: largest displacement from symmetrization is 8.07D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89095 0.00000 0.00014 -0.00001 0.00014 2.89109 R2 2.91960 0.00007 0.00186 -0.00056 0.00131 2.92091 R3 2.07216 0.00004 0.00138 -0.00119 0.00019 2.07235 R4 2.06683 0.00007 0.00258 -0.00216 0.00042 2.06724 R5 2.89095 0.00000 0.00014 -0.00001 0.00014 2.89109 R6 2.07188 0.00007 0.00149 -0.00117 0.00032 2.07220 R7 2.06671 0.00008 0.00309 -0.00262 0.00048 2.06718 R8 2.91960 0.00007 0.00186 -0.00056 0.00131 2.92091 R9 2.07216 0.00004 0.00138 -0.00119 0.00019 2.07235 R10 2.06683 0.00007 0.00258 -0.00216 0.00042 2.06724 R11 2.88902 -0.00010 -0.00118 0.00036 -0.00084 2.88818 R12 2.07823 -0.00006 0.00115 -0.00150 -0.00035 2.07788 R13 2.88248 0.00001 0.00019 -0.00048 -0.00029 2.88219 R14 2.88902 -0.00010 -0.00118 0.00036 -0.00084 2.88818 R15 2.28957 -0.00013 -0.00004 -0.00013 -0.00016 2.28941 R16 2.88248 0.00001 0.00019 -0.00048 -0.00029 2.88219 R17 2.07823 -0.00006 0.00115 -0.00150 -0.00035 2.07788 R18 2.06316 0.00003 0.00202 -0.00180 0.00021 2.06338 R19 2.06451 0.00009 0.00167 -0.00134 0.00033 2.06484 R20 2.06015 0.00011 0.00287 -0.00228 0.00060 2.06075 R21 2.06316 0.00003 0.00202 -0.00180 0.00021 2.06338 R22 2.06015 0.00011 0.00287 -0.00228 0.00060 2.06075 R23 2.06451 0.00009 0.00167 -0.00134 0.00033 2.06484 A1 1.96185 0.00002 -0.00009 -0.00077 -0.00088 1.96097 A2 1.91237 0.00002 -0.00047 0.00111 0.00065 1.91302 A3 1.93040 -0.00007 -0.00125 0.00093 -0.00031 1.93009 A4 1.89679 -0.00005 -0.00036 -0.00030 -0.00065 1.89614 A5 1.90215 0.00004 0.00143 -0.00090 0.00053 1.90269 A6 1.85702 0.00003 0.00080 -0.00006 0.00074 1.85776 A7 1.94500 -0.00005 0.00003 0.00026 0.00027 1.94528 A8 1.91035 0.00002 -0.00044 0.00054 0.00011 1.91045 A9 1.91920 0.00000 0.00027 -0.00053 -0.00025 1.91895 A10 1.91035 0.00002 -0.00044 0.00054 0.00011 1.91045 A11 1.91920 0.00000 0.00027 -0.00053 -0.00025 1.91895 A12 1.85767 -0.00001 0.00032 -0.00030 0.00001 1.85768 A13 1.96185 0.00002 -0.00009 -0.00077 -0.00088 1.96097 A14 1.91237 0.00002 -0.00047 0.00111 0.00065 1.91302 A15 1.93040 -0.00007 -0.00125 0.00093 -0.00031 1.93009 A16 1.89679 -0.00005 -0.00036 -0.00030 -0.00065 1.89614 A17 1.90215 0.00004 0.00143 -0.00090 0.00053 1.90269 A18 1.85702 0.00003 0.00080 -0.00006 0.00074 1.85776 A19 1.91135 -0.00012 -0.00368 -0.00167 -0.00537 1.90598 A20 1.86665 0.00009 0.00026 -0.00012 0.00016 1.86680 A21 1.96877 -0.00012 -0.00042 -0.00071 -0.00112 1.96766 A22 1.84222 0.00008 0.00325 0.00101 0.00426 1.84648 A23 1.96412 0.00015 0.00059 0.00082 0.00141 1.96553 A24 1.90382 -0.00006 0.00028 0.00078 0.00104 1.90486 A25 2.01621 0.00010 -0.00291 0.00114 -0.00186 2.01435 A26 2.13344 -0.00005 0.00144 -0.00056 0.00088 2.13432 A27 2.13344 -0.00005 0.00144 -0.00056 0.00088 2.13432 A28 1.91135 -0.00012 -0.00368 -0.00167 -0.00537 1.90598 A29 1.96877 -0.00012 -0.00042 -0.00071 -0.00112 1.96766 A30 1.86665 0.00009 0.00026 -0.00012 0.00016 1.86680 A31 1.96412 0.00015 0.00059 0.00082 0.00141 1.96553 A32 1.84222 0.00008 0.00325 0.00101 0.00426 1.84648 A33 1.90382 -0.00006 0.00028 0.00078 0.00104 1.90486 A34 1.93573 0.00005 -0.00035 0.00082 0.00047 1.93620 A35 1.92540 0.00009 0.00063 0.00011 0.00074 1.92614 A36 1.94254 0.00009 0.00050 -0.00040 0.00011 1.94265 A37 1.89101 -0.00007 -0.00031 0.00012 -0.00019 1.89081 A38 1.87179 -0.00003 0.00031 -0.00032 -0.00001 1.87178 A39 1.89558 -0.00014 -0.00083 -0.00035 -0.00118 1.89440 A40 1.93573 0.00005 -0.00035 0.00082 0.00047 1.93620 A41 1.94254 0.00009 0.00050 -0.00040 0.00011 1.94265 A42 1.92540 0.00009 0.00063 0.00011 0.00074 1.92614 A43 1.87179 -0.00003 0.00031 -0.00032 -0.00001 1.87178 A44 1.89101 -0.00007 -0.00031 0.00012 -0.00019 1.89081 A45 1.89558 -0.00014 -0.00083 -0.00035 -0.00118 1.89440 D1 -0.96576 -0.00001 0.00258 -0.00220 0.00038 -0.96537 D2 1.14979 0.00001 0.00175 -0.00099 0.00076 1.15056 D3 -3.09855 0.00002 0.00203 -0.00134 0.00070 -3.09785 D4 1.14513 -0.00004 0.00175 -0.00232 -0.00058 1.14455 D5 -3.02251 -0.00002 0.00092 -0.00111 -0.00019 -3.02270 D6 -0.98766 -0.00001 0.00120 -0.00146 -0.00026 -0.98792 D7 -3.09626 -0.00003 0.00170 -0.00117 0.00054 -3.09573 D8 -0.98071 -0.00002 0.00088 0.00004 0.00092 -0.97980 D9 1.05413 -0.00001 0.00116 -0.00031 0.00085 1.05498 D10 0.92311 0.00004 0.00495 0.00097 0.00590 0.92901 D11 3.12505 0.00005 0.00253 0.00022 0.00276 3.12780 D12 -1.06506 -0.00004 0.00280 0.00068 0.00348 -1.06158 D13 -1.19669 0.00003 0.00584 0.00028 0.00610 -1.19059 D14 1.00524 0.00004 0.00342 -0.00047 0.00296 1.00820 D15 3.09832 -0.00004 0.00369 -0.00002 0.00368 3.10200 D16 3.06956 0.00000 0.00432 0.00099 0.00529 3.07485 D17 -1.01169 0.00001 0.00190 0.00024 0.00215 -1.00954 D18 1.08139 -0.00007 0.00217 0.00070 0.00287 1.08426 D19 0.96576 0.00001 -0.00258 0.00220 -0.00038 0.96537 D20 -1.14513 0.00004 -0.00175 0.00232 0.00058 -1.14455 D21 3.09626 0.00003 -0.00170 0.00117 -0.00054 3.09573 D22 -1.14979 -0.00001 -0.00175 0.00099 -0.00076 -1.15056 D23 3.02251 0.00002 -0.00092 0.00111 0.00019 3.02270 D24 0.98071 0.00002 -0.00088 -0.00004 -0.00092 0.97980 D25 3.09855 -0.00002 -0.00203 0.00134 -0.00070 3.09785 D26 0.98766 0.00001 -0.00120 0.00146 0.00026 0.98792 D27 -1.05413 0.00001 -0.00116 0.00031 -0.00085 -1.05498 D28 -0.92311 -0.00004 -0.00495 -0.00097 -0.00590 -0.92901 D29 1.06506 0.00004 -0.00280 -0.00068 -0.00348 1.06158 D30 -3.12505 -0.00005 -0.00253 -0.00022 -0.00276 -3.12780 D31 1.19669 -0.00003 -0.00584 -0.00028 -0.00610 1.19059 D32 -3.09832 0.00004 -0.00369 0.00002 -0.00368 -3.10200 D33 -1.00524 -0.00004 -0.00342 0.00047 -0.00296 -1.00820 D34 -3.06956 -0.00000 -0.00432 -0.00099 -0.00529 -3.07485 D35 -1.08139 0.00007 -0.00217 -0.00070 -0.00287 -1.08426 D36 1.01169 -0.00001 -0.00190 -0.00024 -0.00215 1.00954 D37 0.92831 0.00016 0.01362 0.00197 0.01556 0.94388 D38 -2.19871 0.00010 0.02123 0.00077 0.02198 -2.17673 D39 -1.07558 0.00008 0.01334 0.00237 0.01572 -1.05987 D40 2.08058 0.00002 0.02095 0.00117 0.02213 2.10271 D41 3.13290 0.00002 0.01065 0.00035 0.01099 -3.13930 D42 0.00587 -0.00004 0.01826 -0.00085 0.01741 0.02328 D43 1.07591 -0.00006 -0.00574 0.00186 -0.00389 1.07201 D44 -3.12486 -0.00000 -0.00525 0.00174 -0.00352 -3.12839 D45 -1.01938 -0.00006 -0.00554 0.00111 -0.00444 -1.02381 D46 -1.09742 0.00008 -0.00094 0.00401 0.00308 -1.09434 D47 0.98500 0.00013 -0.00044 0.00389 0.00345 0.98845 D48 3.09048 0.00007 -0.00073 0.00326 0.00254 3.09302 D49 -3.13574 -0.00006 -0.00548 0.00178 -0.00370 -3.13944 D50 -1.05332 -0.00001 -0.00499 0.00166 -0.00333 -1.05666 D51 1.05216 -0.00007 -0.00528 0.00103 -0.00425 1.04792 D52 -0.92831 -0.00016 -0.01362 -0.00197 -0.01556 -0.94388 D53 -3.13290 -0.00002 -0.01065 -0.00035 -0.01099 3.13930 D54 1.07558 -0.00008 -0.01334 -0.00237 -0.01572 1.05987 D55 2.19871 -0.00010 -0.02123 -0.00077 -0.02198 2.17673 D56 -0.00587 0.00004 -0.01826 0.00085 -0.01741 -0.02328 D57 -2.08058 -0.00002 -0.02095 -0.00117 -0.02213 -2.10271 D58 -1.07591 0.00006 0.00574 -0.00186 0.00389 -1.07201 D59 1.01938 0.00006 0.00554 -0.00111 0.00444 1.02381 D60 3.12486 0.00000 0.00525 -0.00174 0.00352 3.12839 D61 1.09742 -0.00008 0.00094 -0.00401 -0.00308 1.09434 D62 -3.09048 -0.00007 0.00073 -0.00326 -0.00254 -3.09302 D63 -0.98500 -0.00013 0.00044 -0.00389 -0.00345 -0.98845 D64 3.13574 0.00006 0.00548 -0.00178 0.00370 3.13944 D65 -1.05216 0.00007 0.00528 -0.00103 0.00425 -1.04792 D66 1.05332 0.00001 0.00499 -0.00166 0.00333 1.05666 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.063445 0.001800 NO RMS Displacement 0.007012 0.001200 NO Predicted change in Energy=-9.742730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008424 -0.002751 0.006977 2 6 0 -0.002337 -0.025369 1.536696 3 6 0 1.423418 -0.002751 2.091041 4 6 0 2.240359 1.198618 1.563369 5 6 0 2.181624 1.214617 0.036221 6 6 0 0.777152 1.198618 -0.566348 7 6 0 0.792918 1.219027 -2.091318 8 1 0 1.280034 0.326146 -2.488445 9 1 0 -0.226989 1.256532 -2.481570 10 1 0 1.341200 2.082094 -2.470384 11 1 0 0.283323 2.109662 -0.198681 12 8 0 3.180163 1.216862 -0.649819 13 1 0 1.720033 2.109662 1.892469 14 6 0 3.669519 1.219027 2.095612 15 1 0 4.214937 0.326146 1.783345 16 1 0 4.220016 2.082094 1.719770 17 1 0 3.667996 1.256532 3.187631 18 1 0 1.941345 -0.928334 1.812359 19 1 0 1.410540 0.027677 3.184481 20 1 0 -0.556005 0.841348 1.917089 21 1 0 -0.529554 -0.912763 1.898917 22 1 0 0.437481 -0.928334 -0.376534 23 1 0 -1.033729 0.027677 -0.373186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529898 0.000000 3 C 2.528536 1.529898 0.000000 4 C 2.987083 2.555101 1.545677 0.000000 5 C 2.505823 2.925522 2.505823 1.528361 0.000000 6 C 1.545677 2.555101 2.987083 2.583926 1.528361 7 C 2.556899 3.917070 4.402544 3.930933 2.540658 8 H 2.827619 4.239080 4.593520 4.254483 2.824214 9 H 2.797576 4.223766 5.021794 4.738428 3.484601 10 H 3.507903 4.722625 5.015968 4.226131 2.782426 11 H 2.142358 2.766133 3.317368 2.786541 2.111831 12 O 3.476482 4.056143 3.476482 2.404530 1.211502 13 H 3.317368 2.766133 2.142358 1.099567 2.111831 14 C 4.402544 3.917070 2.556899 1.525188 2.540658 15 H 4.593520 4.239080 2.827619 2.169920 2.824214 16 H 5.015968 4.722625 3.507903 2.173484 2.782426 17 H 5.021794 4.223766 2.797576 2.163268 3.484601 18 H 2.813842 2.160841 1.096639 2.162251 2.793679 19 H 3.480074 2.171228 1.093939 2.165111 3.451802 20 H 2.158906 1.096561 2.158906 2.841198 3.342395 21 H 2.163131 1.093906 2.163131 3.498992 3.917381 22 H 1.096639 2.160841 2.813842 3.396693 2.793679 23 H 1.093939 2.171228 3.480074 3.980076 3.451802 6 7 8 9 10 6 C 0.000000 7 C 1.525188 0.000000 8 H 2.169920 1.091892 0.000000 9 H 2.163268 1.092664 1.771096 0.000000 10 H 2.173484 1.090500 1.757106 1.772258 0.000000 11 H 1.099567 2.152903 3.068775 2.489947 2.506092 12 O 2.404530 2.788703 2.790057 3.868537 2.728529 13 H 2.786541 4.186088 4.750467 4.863224 4.379357 14 C 3.930933 5.079883 5.245994 6.011221 5.197526 15 H 4.254483 5.245994 5.182841 6.227827 5.425488 16 H 4.226131 5.197526 5.425488 6.173222 5.083795 17 H 4.738428 6.011221 6.227827 6.878282 6.173222 18 H 3.396693 4.600950 4.528573 5.283289 5.269226 19 H 3.980076 5.443787 5.682271 6.024593 6.016887 20 H 2.841198 4.246123 4.800542 4.430444 4.938498 21 H 3.498992 4.713325 4.904941 4.897556 5.617800 22 H 2.162251 2.770916 2.596879 3.105855 3.776718 23 H 2.165111 2.776317 3.149112 2.570253 3.776131 11 12 13 14 15 11 H 0.000000 12 O 3.064686 0.000000 13 H 2.537133 3.064686 0.000000 14 C 4.186088 2.788703 2.152903 0.000000 15 H 4.750467 2.790057 3.068775 1.091892 0.000000 16 H 4.379357 2.728529 2.506092 1.090500 1.757106 17 H 4.863224 3.868537 2.489947 1.092664 1.771096 18 H 4.002841 3.492687 3.047100 2.770916 2.596879 19 H 4.129293 4.387206 2.469765 2.776317 3.149112 20 H 2.605681 4.548514 2.605681 4.246123 4.800542 21 H 3.767723 4.979293 3.767723 4.713325 4.904941 22 H 3.047100 3.492687 4.002841 4.600950 4.528573 23 H 2.469765 4.387206 4.129293 5.443787 5.682271 16 17 18 19 20 16 H 0.000000 17 H 1.772258 0.000000 18 H 3.776718 3.105855 0.000000 19 H 3.776131 2.570253 1.754545 0.000000 20 H 4.938498 4.430444 3.062596 2.477022 0.000000 21 H 5.617800 4.897556 2.472464 2.510193 1.754404 22 H 5.269226 5.283289 2.655722 3.813349 3.062596 23 H 6.016887 6.024593 3.813349 4.316415 2.477022 21 22 23 21 H 0.000000 22 H 2.472464 0.000000 23 H 2.510193 1.754545 0.000000 Stoichiometry C8H14O Framework group CS[SG(C2H2O),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771331 1.067420 1.264268 2 6 0 0.773897 1.928935 -0.000000 3 6 0 0.771331 1.067420 -1.264268 4 6 0 -0.407083 0.067576 -1.291963 5 6 0 -0.404076 -0.748948 0.000000 6 6 0 -0.407083 0.067576 1.291963 7 6 0 -0.407083 -0.809206 2.539942 8 1 0 0.500135 -1.414624 2.591421 9 1 0 -0.459001 -0.190611 3.439141 10 1 0 -1.254402 -1.495674 2.541897 11 1 0 -1.332201 0.661425 1.268567 12 8 0 -0.378120 -1.960172 0.000000 13 1 0 -1.332201 0.661425 -1.268567 14 6 0 -0.407083 -0.809206 -2.539942 15 1 0 0.500135 -1.414624 -2.591421 16 1 0 -1.254402 -1.495674 -2.541897 17 1 0 -0.459001 -0.190611 -3.439141 18 1 0 1.710274 0.504429 -1.327861 19 1 0 0.726252 1.696341 -2.158208 20 1 0 -0.108221 2.580328 -0.000000 21 1 0 1.646161 2.589075 -0.000000 22 1 0 1.710274 0.504429 1.327861 23 1 0 0.726252 1.696341 2.158208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1401124 1.5721590 0.9825241 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 196 symmetry adapted cartesian basis functions of A' symmetry. There are 149 symmetry adapted cartesian basis functions of A" symmetry. There are 184 symmetry adapted basis functions of A' symmetry. There are 143 symmetry adapted basis functions of A" symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.3565995739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+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= 327 RedAO= T EigKep= 9.57D-06 NBF= 184 143 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 184 143 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199225/Gau-1654543.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.000000 0.000000 -0.003210 Ang= -0.37 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') 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) = -388.640860450 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000081049 -0.000034297 -0.000112584 2 6 -0.000123529 -0.000146783 0.000084870 3 6 0.000076023 -0.000034297 0.000116037 4 6 -0.000050601 0.000160672 -0.000044529 5 6 -0.000099598 -0.000124631 0.000068428 6 6 0.000023417 0.000160672 0.000063206 7 6 0.000133263 -0.000080673 0.000027711 8 1 -0.000043615 0.000068863 0.000016991 9 1 0.000019815 0.000030772 0.000003334 10 1 -0.000071251 -0.000005919 -0.000053970 11 1 0.000027223 -0.000070044 -0.000088834 12 8 0.000013729 0.000001951 -0.000009432 13 1 0.000092688 -0.000070044 0.000006450 14 6 0.000021930 -0.000080673 -0.000134335 15 1 -0.000031504 0.000068863 0.000034619 16 1 0.000024823 -0.000005919 0.000085868 17 1 0.000003995 0.000030772 -0.000019692 18 1 -0.000033654 0.000062688 -0.000009246 19 1 -0.000016339 -0.000014270 -0.000074982 20 1 0.000049448 -0.000030071 -0.000033973 21 1 0.000004090 0.000063949 -0.000002810 22 1 -0.000003439 0.000062688 0.000034731 23 1 0.000064133 -0.000014270 0.000042145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160672 RMS 0.000067764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099658 RMS 0.000032849 Search for a local minimum. Step number 6 out of a maximum of 138 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= -1.09D-05 DEPred=-9.74D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 7.1352D-01 2.0012D-01 Trust test= 1.11D+00 RLast= 6.67D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00277 0.00281 0.00304 0.00493 0.00545 Eigenvalues --- 0.01650 0.02153 0.03462 0.03557 0.03634 Eigenvalues --- 0.04127 0.04429 0.04654 0.04789 0.04991 Eigenvalues --- 0.05383 0.05461 0.05514 0.05521 0.05571 Eigenvalues --- 0.06389 0.06667 0.07400 0.08120 0.08260 Eigenvalues --- 0.08283 0.09076 0.11594 0.13044 0.14605 Eigenvalues --- 0.15794 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16204 0.17578 0.18900 0.20886 0.24992 Eigenvalues --- 0.27016 0.27367 0.27798 0.28303 0.28788 Eigenvalues --- 0.28797 0.29631 0.29648 0.31819 0.31884 Eigenvalues --- 0.31910 0.31922 0.31972 0.32006 0.32026 Eigenvalues --- 0.32070 0.32097 0.32113 0.32136 0.32149 Eigenvalues --- 0.32534 0.35993 0.99984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.10148197D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26277 -0.35718 0.04465 0.01061 0.03915 Iteration 1 RMS(Cart)= 0.00084104 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000617 ClnCor: largest displacement from symmetrization is 7.28D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89109 0.00006 0.00010 0.00019 0.00028 2.89137 R2 2.92091 0.00006 -0.00007 0.00038 0.00031 2.92121 R3 2.07235 -0.00007 -0.00002 -0.00016 -0.00018 2.07217 R4 2.06724 -0.00008 0.00000 -0.00022 -0.00022 2.06703 R5 2.89109 0.00006 0.00010 0.00019 0.00028 2.89137 R6 2.07220 -0.00006 0.00002 -0.00018 -0.00016 2.07204 R7 2.06718 -0.00005 0.00004 -0.00019 -0.00015 2.06703 R8 2.92091 0.00006 -0.00007 0.00038 0.00031 2.92121 R9 2.07235 -0.00007 -0.00002 -0.00016 -0.00018 2.07217 R10 2.06724 -0.00008 0.00000 -0.00022 -0.00022 2.06703 R11 2.88818 -0.00005 -0.00018 -0.00008 -0.00025 2.88793 R12 2.07788 -0.00010 -0.00011 -0.00024 -0.00035 2.07753 R13 2.88219 0.00001 0.00006 -0.00003 0.00003 2.88222 R14 2.88818 -0.00005 -0.00018 -0.00008 -0.00025 2.88793 R15 2.28941 0.00002 -0.00005 0.00006 0.00001 2.28942 R16 2.88219 0.00001 0.00006 -0.00003 0.00003 2.88222 R17 2.07788 -0.00010 -0.00011 -0.00024 -0.00035 2.07753 R18 2.06338 -0.00008 -0.00005 -0.00018 -0.00023 2.06314 R19 2.06484 -0.00002 0.00005 -0.00005 0.00000 2.06484 R20 2.06075 -0.00002 0.00005 -0.00005 -0.00000 2.06074 R21 2.06338 -0.00008 -0.00005 -0.00018 -0.00023 2.06314 R22 2.06075 -0.00002 0.00005 -0.00005 -0.00000 2.06074 R23 2.06484 -0.00002 0.00005 -0.00005 0.00000 2.06484 A1 1.96097 0.00003 -0.00017 0.00028 0.00013 1.96109 A2 1.91302 -0.00002 -0.00006 -0.00018 -0.00024 1.91278 A3 1.93009 -0.00001 -0.00015 0.00013 -0.00003 1.93007 A4 1.89614 -0.00002 -0.00024 -0.00004 -0.00028 1.89586 A5 1.90269 0.00001 0.00043 -0.00016 0.00027 1.90296 A6 1.85776 0.00001 0.00020 -0.00006 0.00014 1.85791 A7 1.94528 -0.00005 -0.00026 0.00023 -0.00001 1.94527 A8 1.91045 0.00000 -0.00003 -0.00031 -0.00034 1.91012 A9 1.91895 0.00003 0.00014 0.00020 0.00034 1.91929 A10 1.91045 0.00000 -0.00003 -0.00031 -0.00034 1.91012 A11 1.91895 0.00003 0.00014 0.00020 0.00034 1.91929 A12 1.85768 -0.00001 0.00003 -0.00003 0.00000 1.85769 A13 1.96097 0.00003 -0.00017 0.00028 0.00013 1.96109 A14 1.91302 -0.00002 -0.00006 -0.00018 -0.00024 1.91278 A15 1.93009 -0.00001 -0.00015 0.00013 -0.00003 1.93007 A16 1.89614 -0.00002 -0.00024 -0.00004 -0.00028 1.89586 A17 1.90269 0.00001 0.00043 -0.00016 0.00027 1.90296 A18 1.85776 0.00001 0.00020 -0.00006 0.00014 1.85791 A19 1.90598 -0.00003 -0.00044 -0.00015 -0.00058 1.90540 A20 1.86680 0.00002 0.00034 0.00004 0.00038 1.86718 A21 1.96766 0.00000 -0.00048 0.00025 -0.00023 1.96742 A22 1.84648 0.00002 0.00075 0.00002 0.00078 1.84726 A23 1.96553 0.00001 0.00018 -0.00022 -0.00004 1.96549 A24 1.90486 -0.00003 -0.00028 0.00005 -0.00022 1.90464 A25 2.01435 0.00006 -0.00003 0.00028 0.00030 2.01465 A26 2.13432 -0.00003 -0.00002 -0.00014 -0.00016 2.13416 A27 2.13432 -0.00003 -0.00002 -0.00014 -0.00016 2.13416 A28 1.90598 -0.00003 -0.00044 -0.00015 -0.00058 1.90540 A29 1.96766 0.00000 -0.00048 0.00025 -0.00023 1.96742 A30 1.86680 0.00002 0.00034 0.00004 0.00038 1.86718 A31 1.96553 0.00001 0.00018 -0.00022 -0.00004 1.96549 A32 1.84648 0.00002 0.00075 0.00002 0.00078 1.84726 A33 1.90486 -0.00003 -0.00028 0.00005 -0.00022 1.90464 A34 1.93620 0.00002 0.00027 0.00002 0.00029 1.93649 A35 1.92614 -0.00002 0.00007 -0.00037 -0.00030 1.92584 A36 1.94265 0.00009 0.00036 0.00024 0.00061 1.94326 A37 1.89081 0.00000 -0.00021 0.00018 -0.00003 1.89078 A38 1.87178 -0.00002 0.00013 0.00002 0.00015 1.87194 A39 1.89440 -0.00006 -0.00066 -0.00008 -0.00074 1.89366 A40 1.93620 0.00002 0.00027 0.00002 0.00029 1.93649 A41 1.94265 0.00009 0.00036 0.00024 0.00061 1.94326 A42 1.92614 -0.00002 0.00007 -0.00037 -0.00030 1.92584 A43 1.87178 -0.00002 0.00013 0.00002 0.00015 1.87194 A44 1.89081 0.00000 -0.00021 0.00018 -0.00003 1.89078 A45 1.89440 -0.00006 -0.00066 -0.00008 -0.00074 1.89366 D1 -0.96537 0.00002 -0.00050 0.00092 0.00042 -0.96495 D2 1.15056 0.00000 -0.00072 0.00048 -0.00023 1.15032 D3 -3.09785 0.00001 -0.00061 0.00038 -0.00023 -3.09808 D4 1.14455 0.00001 -0.00095 0.00094 -0.00001 1.14454 D5 -3.02270 -0.00002 -0.00117 0.00050 -0.00067 -3.02337 D6 -0.98792 -0.00001 -0.00106 0.00039 -0.00067 -0.98859 D7 -3.09573 0.00000 -0.00083 0.00083 0.00000 -3.09573 D8 -0.97980 -0.00002 -0.00105 0.00039 -0.00065 -0.98045 D9 1.05498 -0.00002 -0.00094 0.00029 -0.00065 1.05433 D10 0.92901 -0.00001 0.00058 -0.00043 0.00016 0.92917 D11 3.12780 -0.00001 0.00013 -0.00064 -0.00051 3.12729 D12 -1.06158 -0.00003 -0.00027 -0.00040 -0.00067 -1.06225 D13 -1.19059 0.00001 0.00092 -0.00036 0.00057 -1.19002 D14 1.00820 0.00001 0.00047 -0.00057 -0.00010 1.00810 D15 3.10200 -0.00001 0.00007 -0.00033 -0.00026 3.10174 D16 3.07485 0.00000 0.00058 -0.00018 0.00040 3.07526 D17 -1.00954 0.00000 0.00013 -0.00040 -0.00027 -1.00981 D18 1.08426 -0.00002 -0.00027 -0.00016 -0.00043 1.08383 D19 0.96537 -0.00002 0.00050 -0.00092 -0.00042 0.96495 D20 -1.14455 -0.00001 0.00095 -0.00094 0.00001 -1.14454 D21 3.09573 -0.00000 0.00083 -0.00083 -0.00000 3.09573 D22 -1.15056 -0.00000 0.00072 -0.00048 0.00023 -1.15032 D23 3.02270 0.00002 0.00117 -0.00050 0.00067 3.02337 D24 0.97980 0.00002 0.00105 -0.00039 0.00065 0.98045 D25 3.09785 -0.00001 0.00061 -0.00038 0.00023 3.09808 D26 0.98792 0.00001 0.00106 -0.00039 0.00067 0.98859 D27 -1.05498 0.00002 0.00094 -0.00029 0.00065 -1.05433 D28 -0.92901 0.00001 -0.00058 0.00043 -0.00016 -0.92917 D29 1.06158 0.00003 0.00027 0.00040 0.00067 1.06225 D30 -3.12780 0.00001 -0.00013 0.00064 0.00051 -3.12729 D31 1.19059 -0.00001 -0.00092 0.00036 -0.00057 1.19002 D32 -3.10200 0.00001 -0.00007 0.00033 0.00026 -3.10174 D33 -1.00820 -0.00001 -0.00047 0.00057 0.00010 -1.00810 D34 -3.07485 -0.00000 -0.00058 0.00018 -0.00040 -3.07526 D35 -1.08426 0.00002 0.00027 0.00016 0.00043 -1.08383 D36 1.00954 -0.00000 -0.00013 0.00040 0.00027 1.00981 D37 0.94388 0.00002 0.00091 0.00029 0.00121 0.94509 D38 -2.17673 0.00001 0.00164 0.00018 0.00183 -2.17490 D39 -1.05987 -0.00000 0.00033 0.00030 0.00064 -1.05923 D40 2.10271 -0.00001 0.00106 0.00019 0.00125 2.10396 D41 -3.13930 0.00001 0.00009 0.00035 0.00043 -3.13886 D42 0.02328 -0.00000 0.00082 0.00023 0.00105 0.02433 D43 1.07201 -0.00002 0.00029 0.00081 0.00110 1.07312 D44 -3.12839 0.00002 0.00087 0.00101 0.00189 -3.12650 D45 -1.02381 -0.00002 0.00033 0.00082 0.00115 -1.02266 D46 -1.09434 0.00001 0.00111 0.00098 0.00209 -1.09225 D47 0.98845 0.00004 0.00169 0.00119 0.00287 0.99132 D48 3.09302 0.00001 0.00115 0.00099 0.00214 3.09516 D49 -3.13944 -0.00001 0.00024 0.00105 0.00129 -3.13815 D50 -1.05666 0.00003 0.00082 0.00126 0.00207 -1.05458 D51 1.04792 -0.00001 0.00028 0.00106 0.00134 1.04926 D52 -0.94388 -0.00002 -0.00091 -0.00029 -0.00121 -0.94509 D53 3.13930 -0.00001 -0.00009 -0.00035 -0.00043 3.13886 D54 1.05987 0.00000 -0.00033 -0.00030 -0.00064 1.05923 D55 2.17673 -0.00001 -0.00164 -0.00018 -0.00183 2.17490 D56 -0.02328 0.00000 -0.00082 -0.00023 -0.00105 -0.02433 D57 -2.10271 0.00001 -0.00106 -0.00019 -0.00125 -2.10396 D58 -1.07201 0.00002 -0.00029 -0.00081 -0.00110 -1.07312 D59 1.02381 0.00002 -0.00033 -0.00082 -0.00115 1.02266 D60 3.12839 -0.00002 -0.00087 -0.00101 -0.00189 3.12650 D61 1.09434 -0.00001 -0.00111 -0.00098 -0.00209 1.09225 D62 -3.09302 -0.00001 -0.00115 -0.00099 -0.00214 -3.09516 D63 -0.98845 -0.00004 -0.00169 -0.00119 -0.00287 -0.99132 D64 3.13944 0.00001 -0.00024 -0.00105 -0.00129 3.13815 D65 -1.04792 0.00001 -0.00028 -0.00106 -0.00134 -1.04926 D66 1.05666 -0.00003 -0.00082 -0.00126 -0.00207 1.05458 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004948 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-5.279261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008573 -0.002514 0.006935 2 6 0 -0.002485 -0.025553 1.536797 3 6 0 1.423403 -0.002514 2.091196 4 6 0 2.240288 1.199062 1.563431 5 6 0 2.181345 1.214080 0.036412 6 6 0 0.777069 1.199062 -0.566304 7 6 0 0.793140 1.219038 -2.091292 8 1 0 1.281371 0.326863 -2.488297 9 1 0 -0.226851 1.255078 -2.481469 10 1 0 1.339608 2.082917 -2.471120 11 1 0 0.283230 2.110142 -0.199285 12 8 0 3.179891 1.214244 -0.649632 13 1 0 1.720563 2.110142 1.892773 14 6 0 3.669574 1.219038 2.095396 15 1 0 4.215278 0.326863 1.782044 16 1 0 4.220132 2.082917 1.721520 17 1 0 3.667951 1.255078 3.187466 18 1 0 1.941444 -0.927811 1.812145 19 1 0 1.410491 0.027607 3.184529 20 1 0 -0.555952 0.841243 1.917053 21 1 0 -0.529820 -0.912745 1.899099 22 1 0 0.437717 -0.927811 -0.376551 23 1 0 -1.033792 0.027607 -0.373157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530047 0.000000 3 C 2.528775 1.530047 0.000000 4 C 2.987280 2.555468 1.545840 0.000000 5 C 2.505337 2.925227 2.505337 1.528229 0.000000 6 C 1.545840 2.555468 2.987280 2.583946 1.528229 7 C 2.556851 3.917276 4.402570 3.930856 2.540524 8 H 2.828184 4.239559 4.593519 4.254027 2.823343 9 H 2.796666 4.223366 5.021369 4.738261 3.484367 10 H 3.508187 4.723373 5.017048 4.227295 2.784083 11 H 2.142660 2.767093 3.318074 2.786989 2.112184 12 O 3.475326 4.055254 3.475326 2.404315 1.211508 13 H 3.318074 2.767093 2.142660 1.099384 2.112184 14 C 4.402570 3.917276 2.556851 1.525203 2.540524 15 H 4.593519 4.239559 2.828184 2.170048 2.823343 16 H 5.017048 4.723373 3.508187 2.173931 2.784083 17 H 5.021369 4.223366 2.796666 2.163065 3.484367 18 H 2.813810 2.160728 1.096545 2.162119 2.792575 19 H 3.480195 2.171255 1.093824 2.165371 3.451460 20 H 2.158727 1.096474 2.158727 2.841134 3.341948 21 H 2.163447 1.093826 2.163447 3.499414 3.917066 22 H 1.096545 2.160728 2.813810 3.396525 2.792575 23 H 1.093824 2.171255 3.480195 3.980236 3.451460 6 7 8 9 10 6 C 0.000000 7 C 1.525203 0.000000 8 H 2.170048 1.091768 0.000000 9 H 2.163065 1.092665 1.770977 0.000000 10 H 2.173931 1.090497 1.757103 1.771784 0.000000 11 H 1.099384 2.152618 3.068541 2.489916 2.505576 12 O 2.404315 2.788367 2.787923 3.868228 2.731127 13 H 2.786989 4.186520 4.750447 4.863902 4.380574 14 C 3.930856 5.079589 5.244972 6.010916 5.198855 15 H 4.254027 5.244972 5.181083 6.226687 5.426104 16 H 4.227295 5.198855 5.426104 6.174632 5.086811 17 H 4.738261 6.010916 6.226687 6.877958 6.174632 18 H 3.396525 4.600476 4.528102 5.282200 5.270014 19 H 3.980236 5.443796 5.682181 6.024210 6.017947 20 H 2.841134 4.246128 4.800776 4.430188 4.938721 21 H 3.499414 4.713591 4.905740 4.897002 5.618502 22 H 2.162119 2.770492 2.597197 3.104406 3.776919 23 H 2.165371 2.776540 3.150135 2.569595 3.776080 11 12 13 14 15 11 H 0.000000 12 O 3.065305 0.000000 13 H 2.538234 3.065305 0.000000 14 C 4.186520 2.788367 2.152618 0.000000 15 H 4.750447 2.787923 3.068541 1.091768 0.000000 16 H 4.380574 2.731127 2.505576 1.090497 1.757103 17 H 4.863902 3.868228 2.489916 1.092665 1.770977 18 H 4.003084 3.490343 3.047039 2.770492 2.597197 19 H 4.130117 4.386305 2.470168 2.776540 3.150135 20 H 2.606380 4.547915 2.606380 4.246128 4.800776 21 H 3.768569 4.978159 3.768569 4.713591 4.905740 22 H 3.047039 3.490343 4.003084 4.600476 4.528102 23 H 2.470168 4.386305 4.130117 5.443796 5.682181 16 17 18 19 20 16 H 0.000000 17 H 1.771784 0.000000 18 H 3.776919 3.104406 0.000000 19 H 3.776080 2.569595 1.754473 0.000000 20 H 4.938721 4.430188 3.062279 2.476974 0.000000 21 H 5.618502 4.897002 2.472840 2.510259 1.754274 22 H 5.270014 5.282200 2.655482 3.813188 3.062279 23 H 6.017947 6.024210 3.813188 4.316440 2.476974 21 22 23 21 H 0.000000 22 H 2.472840 0.000000 23 H 2.510259 1.754473 0.000000 Stoichiometry C8H14O Framework group CS[SG(C2H2O),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771414 1.067050 1.264387 2 6 0 0.774829 1.928652 -0.000000 3 6 0 0.771414 1.067050 -1.264387 4 6 0 -0.407708 0.067784 -1.291973 5 6 0 -0.404134 -0.748474 0.000000 6 6 0 -0.407708 0.067784 1.291973 7 6 0 -0.407708 -0.809248 2.539795 8 1 0 0.498521 -1.415987 2.590541 9 1 0 -0.457855 -0.190483 3.438979 10 1 0 -1.256206 -1.494247 2.543405 11 1 0 -1.332556 0.661737 1.269117 12 8 0 -0.376704 -1.959671 0.000000 13 1 0 -1.332556 0.661737 -1.269117 14 6 0 -0.407708 -0.809248 -2.539795 15 1 0 0.498521 -1.415987 -2.590541 16 1 0 -1.256206 -1.494247 -2.543405 17 1 0 -0.457855 -0.190483 -3.438979 18 1 0 1.709796 0.503279 -1.327741 19 1 0 0.726957 1.695968 -2.158220 20 1 0 -0.107036 2.580242 -0.000000 21 1 0 1.647219 2.588494 -0.000000 22 1 0 1.709796 0.503279 1.327741 23 1 0 0.726957 1.695968 2.158220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1404922 1.5720161 0.9826742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 196 symmetry adapted cartesian basis functions of A' symmetry. There are 149 symmetry adapted cartesian basis functions of A" symmetry. There are 184 symmetry adapted basis functions of A' symmetry. There are 143 symmetry adapted basis functions of A" symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.3661259717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+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= 327 RedAO= T EigKep= 9.57D-06 NBF= 184 143 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 184 143 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199225/Gau-1654543.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000113 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') 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) = -388.640861103 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000011459 -0.000020903 -0.000011373 2 6 -0.000015946 0.000017170 0.000010956 3 6 0.000006506 -0.000020903 0.000014776 4 6 -0.000000290 0.000019549 -0.000020158 5 6 -0.000047825 -0.000024459 0.000032858 6 6 0.000018712 0.000019549 0.000007501 7 6 0.000015692 -0.000023306 -0.000006912 8 1 -0.000004287 0.000015620 0.000009057 9 1 -0.000000319 0.000006182 0.000000672 10 1 -0.000014111 -0.000006095 0.000000949 11 1 0.000000357 -0.000008071 -0.000006587 12 8 0.000033867 0.000000550 -0.000023268 13 1 0.000006277 -0.000008071 0.000002030 14 6 0.000012081 -0.000023306 -0.000012169 15 1 -0.000009992 0.000015620 0.000000753 16 1 -0.000005947 -0.000006095 0.000012832 17 1 -0.000000742 0.000006182 0.000000057 18 1 0.000002711 0.000010867 -0.000000987 19 1 -0.000006745 0.000001535 -0.000011452 20 1 0.000000023 0.000003039 -0.000000016 21 1 0.000011272 0.000012942 -0.000007744 22 1 0.000001894 0.000010867 -0.000002177 23 1 0.000008270 0.000001535 0.000010404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047825 RMS 0.000013937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040678 RMS 0.000006126 Search for a local minimum. Step number 7 out of a maximum of 138 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= -6.53D-07 DEPred=-5.28D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.60D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00253 0.00277 0.00311 0.00493 0.00542 Eigenvalues --- 0.01618 0.02154 0.03433 0.03559 0.03617 Eigenvalues --- 0.04208 0.04429 0.04575 0.04792 0.04991 Eigenvalues --- 0.05152 0.05457 0.05514 0.05523 0.05612 Eigenvalues --- 0.06388 0.06664 0.07400 0.08120 0.08261 Eigenvalues --- 0.08310 0.09078 0.11592 0.13039 0.14536 Eigenvalues --- 0.15735 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16061 0.17575 0.18921 0.21082 0.24991 Eigenvalues --- 0.27015 0.27404 0.27798 0.28149 0.28788 Eigenvalues --- 0.28843 0.29627 0.29647 0.31677 0.31884 Eigenvalues --- 0.31911 0.31922 0.31980 0.31992 0.32006 Eigenvalues --- 0.32067 0.32113 0.32131 0.32136 0.32149 Eigenvalues --- 0.32775 0.33526 1.00094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.86341483D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26562 -0.21002 -0.10987 0.05652 0.00091 RFO-DIIS coefs: -0.00315 Iteration 1 RMS(Cart)= 0.00032585 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000094 ClnCor: largest displacement from symmetrization is 1.00D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89137 -0.00000 0.00008 -0.00007 0.00001 2.89138 R2 2.92121 -0.00000 0.00003 -0.00000 0.00002 2.92124 R3 2.07217 -0.00001 -0.00012 0.00010 -0.00002 2.07215 R4 2.06703 -0.00001 -0.00020 0.00016 -0.00004 2.06699 R5 2.89137 -0.00000 0.00008 -0.00007 0.00001 2.89138 R6 2.07204 0.00000 -0.00012 0.00012 0.00000 2.07204 R7 2.06703 -0.00002 -0.00021 0.00015 -0.00006 2.06698 R8 2.92121 -0.00000 0.00003 -0.00000 0.00002 2.92124 R9 2.07217 -0.00001 -0.00012 0.00010 -0.00002 2.07215 R10 2.06703 -0.00001 -0.00020 0.00016 -0.00004 2.06699 R11 2.88793 -0.00001 -0.00004 -0.00001 -0.00005 2.88789 R12 2.07753 -0.00001 -0.00018 0.00014 -0.00004 2.07749 R13 2.88222 -0.00000 -0.00002 0.00000 -0.00001 2.88220 R14 2.88793 -0.00001 -0.00004 -0.00001 -0.00005 2.88789 R15 2.28942 0.00004 -0.00000 0.00005 0.00005 2.28946 R16 2.88222 -0.00000 -0.00002 0.00000 -0.00001 2.88220 R17 2.07753 -0.00001 -0.00018 0.00014 -0.00004 2.07749 R18 2.06314 -0.00002 -0.00018 0.00011 -0.00006 2.06308 R19 2.06484 0.00000 -0.00009 0.00010 0.00001 2.06485 R20 2.06074 -0.00001 -0.00015 0.00013 -0.00002 2.06072 R21 2.06314 -0.00002 -0.00018 0.00011 -0.00006 2.06308 R22 2.06074 -0.00001 -0.00015 0.00013 -0.00002 2.06072 R23 2.06484 0.00000 -0.00009 0.00010 0.00001 2.06485 A1 1.96109 -0.00000 -0.00001 -0.00005 -0.00006 1.96103 A2 1.91278 0.00001 -0.00001 0.00007 0.00006 1.91284 A3 1.93007 -0.00000 0.00005 -0.00010 -0.00004 1.93002 A4 1.89586 -0.00001 -0.00009 0.00003 -0.00006 1.89580 A5 1.90296 0.00000 0.00002 0.00003 0.00005 1.90301 A6 1.85791 0.00000 0.00003 0.00003 0.00006 1.85797 A7 1.94527 -0.00000 0.00000 -0.00003 -0.00003 1.94523 A8 1.91012 0.00000 -0.00006 0.00009 0.00003 1.91014 A9 1.91929 -0.00000 0.00006 -0.00010 -0.00003 1.91925 A10 1.91012 0.00000 -0.00006 0.00009 0.00003 1.91014 A11 1.91929 -0.00000 0.00006 -0.00010 -0.00003 1.91925 A12 1.85769 0.00000 -0.00002 0.00006 0.00004 1.85773 A13 1.96109 -0.00000 -0.00001 -0.00005 -0.00006 1.96103 A14 1.91278 0.00001 -0.00001 0.00007 0.00006 1.91284 A15 1.93007 -0.00000 0.00005 -0.00010 -0.00004 1.93002 A16 1.89586 -0.00001 -0.00009 0.00003 -0.00006 1.89580 A17 1.90296 0.00000 0.00002 0.00003 0.00005 1.90301 A18 1.85791 0.00000 0.00003 0.00003 0.00006 1.85797 A19 1.90540 -0.00000 -0.00019 0.00011 -0.00008 1.90533 A20 1.86718 0.00000 0.00010 -0.00011 -0.00001 1.86718 A21 1.96742 -0.00001 -0.00010 0.00005 -0.00006 1.96737 A22 1.84726 0.00000 0.00023 -0.00010 0.00013 1.84739 A23 1.96549 0.00001 0.00002 0.00002 0.00004 1.96553 A24 1.90464 -0.00000 -0.00004 0.00002 -0.00002 1.90462 A25 2.01465 0.00000 0.00017 -0.00015 0.00003 2.01468 A26 2.13416 -0.00000 -0.00009 0.00007 -0.00002 2.13415 A27 2.13416 -0.00000 -0.00009 0.00007 -0.00002 2.13415 A28 1.90540 -0.00000 -0.00019 0.00011 -0.00008 1.90533 A29 1.96742 -0.00001 -0.00010 0.00005 -0.00006 1.96737 A30 1.86718 0.00000 0.00010 -0.00011 -0.00001 1.86718 A31 1.96549 0.00001 0.00002 0.00002 0.00004 1.96553 A32 1.84726 0.00000 0.00023 -0.00010 0.00013 1.84739 A33 1.90464 -0.00000 -0.00004 0.00002 -0.00002 1.90462 A34 1.93649 -0.00000 0.00013 -0.00010 0.00003 1.93652 A35 1.92584 -0.00000 -0.00008 0.00003 -0.00005 1.92579 A36 1.94326 0.00000 0.00015 -0.00011 0.00004 1.94330 A37 1.89078 0.00000 -0.00000 0.00007 0.00006 1.89085 A38 1.87194 0.00000 0.00002 0.00002 0.00004 1.87198 A39 1.89366 -0.00001 -0.00022 0.00010 -0.00012 1.89354 A40 1.93649 -0.00000 0.00013 -0.00010 0.00003 1.93652 A41 1.94326 0.00000 0.00015 -0.00011 0.00004 1.94330 A42 1.92584 -0.00000 -0.00008 0.00003 -0.00005 1.92579 A43 1.87194 0.00000 0.00002 0.00002 0.00004 1.87198 A44 1.89078 0.00000 -0.00000 0.00007 0.00006 1.89085 A45 1.89366 -0.00001 -0.00022 0.00010 -0.00012 1.89354 D1 -0.96495 -0.00000 -0.00005 -0.00010 -0.00015 -0.96511 D2 1.15032 0.00000 -0.00016 0.00004 -0.00012 1.15021 D3 -3.09808 0.00000 -0.00017 0.00011 -0.00007 -3.09815 D4 1.14454 -0.00001 -0.00017 -0.00006 -0.00023 1.14431 D5 -3.02337 -0.00000 -0.00028 0.00009 -0.00019 -3.02356 D6 -0.98859 -0.00000 -0.00030 0.00016 -0.00014 -0.98873 D7 -3.09573 -0.00000 -0.00011 -0.00003 -0.00014 -3.09587 D8 -0.98045 0.00000 -0.00022 0.00011 -0.00011 -0.98056 D9 1.05433 0.00000 -0.00023 0.00018 -0.00005 1.05428 D10 0.92917 0.00000 0.00003 0.00007 0.00010 0.92927 D11 3.12729 0.00000 -0.00016 0.00022 0.00006 3.12735 D12 -1.06225 0.00000 -0.00020 0.00019 -0.00000 -1.06226 D13 -1.19002 -0.00000 0.00010 -0.00000 0.00010 -1.18992 D14 1.00810 0.00000 -0.00009 0.00015 0.00006 1.00816 D15 3.10174 -0.00000 -0.00012 0.00012 -0.00000 3.10174 D16 3.07526 -0.00000 0.00011 -0.00007 0.00004 3.07530 D17 -1.00981 0.00000 -0.00008 0.00008 -0.00001 -1.00982 D18 1.08383 -0.00000 -0.00012 0.00005 -0.00007 1.08377 D19 0.96495 0.00000 0.00005 0.00010 0.00015 0.96511 D20 -1.14454 0.00001 0.00017 0.00006 0.00023 -1.14431 D21 3.09573 0.00000 0.00011 0.00003 0.00014 3.09587 D22 -1.15032 -0.00000 0.00016 -0.00004 0.00012 -1.15021 D23 3.02337 0.00000 0.00028 -0.00009 0.00019 3.02356 D24 0.98045 -0.00000 0.00022 -0.00011 0.00011 0.98056 D25 3.09808 -0.00000 0.00017 -0.00011 0.00007 3.09815 D26 0.98859 0.00000 0.00030 -0.00016 0.00014 0.98873 D27 -1.05433 -0.00000 0.00023 -0.00018 0.00005 -1.05428 D28 -0.92917 -0.00000 -0.00003 -0.00007 -0.00010 -0.92927 D29 1.06225 -0.00000 0.00020 -0.00019 0.00000 1.06226 D30 -3.12729 -0.00000 0.00016 -0.00022 -0.00006 -3.12735 D31 1.19002 0.00000 -0.00010 0.00000 -0.00010 1.18992 D32 -3.10174 0.00000 0.00012 -0.00012 0.00000 -3.10174 D33 -1.00810 -0.00000 0.00009 -0.00015 -0.00006 -1.00816 D34 -3.07526 0.00000 -0.00011 0.00007 -0.00004 -3.07530 D35 -1.08383 0.00000 0.00012 -0.00005 0.00007 -1.08377 D36 1.00981 -0.00000 0.00008 -0.00008 0.00001 1.00982 D37 0.94509 0.00000 0.00024 -0.00010 0.00014 0.94522 D38 -2.17490 0.00000 0.00026 -0.00007 0.00019 -2.17471 D39 -1.05923 0.00000 0.00009 0.00002 0.00011 -1.05912 D40 2.10396 -0.00000 0.00012 0.00005 0.00017 2.10413 D41 -3.13886 -0.00000 -0.00003 0.00006 0.00003 -3.13883 D42 0.02433 -0.00000 0.00000 0.00009 0.00009 0.02442 D43 1.07312 0.00000 0.00048 0.00028 0.00075 1.07387 D44 -3.12650 0.00001 0.00069 0.00016 0.00085 -3.12565 D45 -1.02266 -0.00000 0.00045 0.00023 0.00068 -1.02198 D46 -1.09225 0.00000 0.00079 0.00007 0.00086 -1.09138 D47 0.99132 0.00001 0.00101 -0.00005 0.00096 0.99228 D48 3.09516 0.00000 0.00077 0.00003 0.00080 3.09596 D49 -3.13815 -0.00000 0.00052 0.00018 0.00070 -3.13746 D50 -1.05458 0.00000 0.00073 0.00006 0.00079 -1.05379 D51 1.04926 -0.00000 0.00049 0.00014 0.00063 1.04988 D52 -0.94509 -0.00000 -0.00024 0.00010 -0.00014 -0.94522 D53 3.13886 0.00000 0.00003 -0.00006 -0.00003 3.13883 D54 1.05923 -0.00000 -0.00009 -0.00002 -0.00011 1.05912 D55 2.17490 -0.00000 -0.00026 0.00007 -0.00019 2.17471 D56 -0.02433 0.00000 -0.00000 -0.00009 -0.00009 -0.02442 D57 -2.10396 0.00000 -0.00012 -0.00005 -0.00017 -2.10413 D58 -1.07312 -0.00000 -0.00048 -0.00028 -0.00075 -1.07387 D59 1.02266 0.00000 -0.00045 -0.00023 -0.00068 1.02198 D60 3.12650 -0.00001 -0.00069 -0.00016 -0.00085 3.12565 D61 1.09225 -0.00000 -0.00079 -0.00007 -0.00086 1.09138 D62 -3.09516 -0.00000 -0.00077 -0.00003 -0.00080 -3.09596 D63 -0.99132 -0.00001 -0.00101 0.00005 -0.00096 -0.99228 D64 3.13815 0.00000 -0.00052 -0.00018 -0.00070 3.13746 D65 -1.04926 0.00000 -0.00049 -0.00014 -0.00063 -1.04988 D66 1.05458 -0.00000 -0.00073 -0.00006 -0.00079 1.05379 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001500 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.891292D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5458 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.53 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0965 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0938 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5458 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5282 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0994 -DE/DX = 0.0 ! ! R13 R(4,14) 1.5252 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5282 -DE/DX = 0.0 ! ! R15 R(5,12) 1.2115 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5252 -DE/DX = 0.0 ! ! R17 R(6,11) 1.0994 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0918 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0927 -DE/DX = 0.0 ! ! R20 R(7,10) 1.0905 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0918 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0905 -DE/DX = 0.0 ! ! R23 R(14,17) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3624 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.5941 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.5847 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.6249 -DE/DX = 0.0 ! ! A5 A(6,1,23) 109.0317 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.4502 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4555 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.4415 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.967 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.4415 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.967 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.4377 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.3624 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.5941 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.5847 -DE/DX = 0.0 ! ! A16 A(4,3,18) 108.6249 -DE/DX = 0.0 ! ! A17 A(4,3,19) 109.0317 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.4502 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.1715 -DE/DX = 0.0 ! ! A20 A(3,4,13) 106.9818 -DE/DX = 0.0 ! ! A21 A(3,4,14) 112.7251 -DE/DX = 0.0 ! ! A22 A(5,4,13) 105.8402 -DE/DX = 0.0 ! ! A23 A(5,4,14) 112.6141 -DE/DX = 0.0 ! ! A24 A(13,4,14) 109.1276 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.4308 -DE/DX = 0.0 ! ! A26 A(4,5,12) 122.2786 -DE/DX = 0.0 ! ! A27 A(6,5,12) 122.2786 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.1715 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.7251 -DE/DX = 0.0 ! ! A30 A(1,6,11) 106.9818 -DE/DX = 0.0 ! ! A31 A(5,6,7) 112.6141 -DE/DX = 0.0 ! ! A32 A(5,6,11) 105.8402 -DE/DX = 0.0 ! ! A33 A(7,6,11) 109.1276 -DE/DX = 0.0 ! ! A34 A(6,7,8) 110.9524 -DE/DX = 0.0 ! ! A35 A(6,7,9) 110.3426 -DE/DX = 0.0 ! ! A36 A(6,7,10) 111.3407 -DE/DX = 0.0 ! ! A37 A(8,7,9) 108.3339 -DE/DX = 0.0 ! ! A38 A(8,7,10) 107.2541 -DE/DX = 0.0 ! ! A39 A(9,7,10) 108.4987 -DE/DX = 0.0 ! ! A40 A(4,14,15) 110.9524 -DE/DX = 0.0 ! ! A41 A(4,14,16) 111.3407 -DE/DX = 0.0 ! ! A42 A(4,14,17) 110.3426 -DE/DX = 0.0 ! ! A43 A(15,14,16) 107.2541 -DE/DX = 0.0 ! ! A44 A(15,14,17) 108.3339 -DE/DX = 0.0 ! ! A45 A(16,14,17) 108.4987 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.2878 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.9087 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.5069 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 65.5772 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -173.2263 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -56.642 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -177.3721 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -56.1756 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 60.4087 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.2376 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 179.1805 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -60.8626 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -68.183 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 57.7599 -DE/DX = 0.0 ! ! D15 D(22,1,6,11) 177.7168 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 176.1992 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -57.8578 -DE/DX = 0.0 ! ! D18 D(23,1,6,11) 62.0991 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.2878 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -65.5772 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 177.3721 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -65.9087 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 173.2263 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 56.1756 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 177.5069 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 56.642 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -60.4087 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -53.2376 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 60.8626 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -179.1805 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 68.183 -DE/DX = 0.0 ! ! D32 D(18,3,4,13) -177.7168 -DE/DX = 0.0 ! ! D33 D(18,3,4,14) -57.7599 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -176.1992 -DE/DX = 0.0 ! ! D35 D(19,3,4,13) -62.0991 -DE/DX = 0.0 ! ! D36 D(19,3,4,14) 57.8578 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.1495 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -124.6128 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) -60.6895 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) 120.5482 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -179.8437 -DE/DX = 0.0 ! ! D42 D(14,4,5,12) 1.394 -DE/DX = 0.0 ! ! D43 D(3,4,14,15) 61.485 -DE/DX = 0.0 ! ! D44 D(3,4,14,16) -179.1352 -DE/DX = 0.0 ! ! D45 D(3,4,14,17) -58.5943 -DE/DX = 0.0 ! ! D46 D(5,4,14,15) -62.5811 -DE/DX = 0.0 ! ! D47 D(5,4,14,16) 56.7987 -DE/DX = 0.0 ! ! D48 D(5,4,14,17) 177.3396 -DE/DX = 0.0 ! ! D49 D(13,4,14,15) -179.8028 -DE/DX = 0.0 ! ! D50 D(13,4,14,16) -60.423 -DE/DX = 0.0 ! ! D51 D(13,4,14,17) 60.1179 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) -54.1495 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) 179.8437 -DE/DX = 0.0 ! ! D54 D(4,5,6,11) 60.6895 -DE/DX = 0.0 ! ! D55 D(12,5,6,1) 124.6128 -DE/DX = 0.0 ! ! D56 D(12,5,6,7) -1.394 -DE/DX = 0.0 ! ! D57 D(12,5,6,11) -120.5482 -DE/DX = 0.0 ! ! D58 D(1,6,7,8) -61.485 -DE/DX = 0.0 ! ! D59 D(1,6,7,9) 58.5943 -DE/DX = 0.0 ! ! D60 D(1,6,7,10) 179.1352 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) 62.5811 -DE/DX = 0.0 ! ! D62 D(5,6,7,9) -177.3396 -DE/DX = 0.0 ! ! D63 D(5,6,7,10) -56.7987 -DE/DX = 0.0 ! ! D64 D(11,6,7,8) 179.8028 -DE/DX = 0.0 ! ! D65 D(11,6,7,9) -60.1179 -DE/DX = 0.0 ! ! D66 D(11,6,7,10) 60.423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008573 -0.002514 0.006935 2 6 0 -0.002485 -0.025553 1.536797 3 6 0 1.423403 -0.002514 2.091196 4 6 0 2.240288 1.199062 1.563431 5 6 0 2.181345 1.214080 0.036412 6 6 0 0.777069 1.199062 -0.566304 7 6 0 0.793140 1.219038 -2.091292 8 1 0 1.281371 0.326863 -2.488297 9 1 0 -0.226851 1.255078 -2.481469 10 1 0 1.339608 2.082917 -2.471120 11 1 0 0.283230 2.110142 -0.199285 12 8 0 3.179891 1.214244 -0.649632 13 1 0 1.720563 2.110142 1.892773 14 6 0 3.669574 1.219038 2.095396 15 1 0 4.215278 0.326863 1.782044 16 1 0 4.220132 2.082917 1.721520 17 1 0 3.667951 1.255078 3.187466 18 1 0 1.941444 -0.927811 1.812145 19 1 0 1.410491 0.027607 3.184529 20 1 0 -0.555952 0.841243 1.917053 21 1 0 -0.529820 -0.912745 1.899099 22 1 0 0.437717 -0.927811 -0.376551 23 1 0 -1.033792 0.027607 -0.373157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530047 0.000000 3 C 2.528775 1.530047 0.000000 4 C 2.987280 2.555468 1.545840 0.000000 5 C 2.505337 2.925227 2.505337 1.528229 0.000000 6 C 1.545840 2.555468 2.987280 2.583946 1.528229 7 C 2.556851 3.917276 4.402570 3.930856 2.540524 8 H 2.828184 4.239559 4.593519 4.254027 2.823343 9 H 2.796666 4.223366 5.021369 4.738261 3.484367 10 H 3.508187 4.723373 5.017048 4.227295 2.784083 11 H 2.142660 2.767093 3.318074 2.786989 2.112184 12 O 3.475326 4.055254 3.475326 2.404315 1.211508 13 H 3.318074 2.767093 2.142660 1.099384 2.112184 14 C 4.402570 3.917276 2.556851 1.525203 2.540524 15 H 4.593519 4.239559 2.828184 2.170048 2.823343 16 H 5.017048 4.723373 3.508187 2.173931 2.784083 17 H 5.021369 4.223366 2.796666 2.163065 3.484367 18 H 2.813810 2.160728 1.096545 2.162119 2.792575 19 H 3.480195 2.171255 1.093824 2.165371 3.451460 20 H 2.158727 1.096474 2.158727 2.841134 3.341948 21 H 2.163447 1.093826 2.163447 3.499414 3.917066 22 H 1.096545 2.160728 2.813810 3.396525 2.792575 23 H 1.093824 2.171255 3.480195 3.980236 3.451460 6 7 8 9 10 6 C 0.000000 7 C 1.525203 0.000000 8 H 2.170048 1.091768 0.000000 9 H 2.163065 1.092665 1.770977 0.000000 10 H 2.173931 1.090497 1.757103 1.771784 0.000000 11 H 1.099384 2.152618 3.068541 2.489916 2.505576 12 O 2.404315 2.788367 2.787923 3.868228 2.731127 13 H 2.786989 4.186520 4.750447 4.863902 4.380574 14 C 3.930856 5.079589 5.244972 6.010916 5.198855 15 H 4.254027 5.244972 5.181083 6.226687 5.426104 16 H 4.227295 5.198855 5.426104 6.174632 5.086811 17 H 4.738261 6.010916 6.226687 6.877958 6.174632 18 H 3.396525 4.600476 4.528102 5.282200 5.270014 19 H 3.980236 5.443796 5.682181 6.024210 6.017947 20 H 2.841134 4.246128 4.800776 4.430188 4.938721 21 H 3.499414 4.713591 4.905740 4.897002 5.618502 22 H 2.162119 2.770492 2.597197 3.104406 3.776919 23 H 2.165371 2.776540 3.150135 2.569595 3.776080 11 12 13 14 15 11 H 0.000000 12 O 3.065305 0.000000 13 H 2.538234 3.065305 0.000000 14 C 4.186520 2.788367 2.152618 0.000000 15 H 4.750447 2.787923 3.068541 1.091768 0.000000 16 H 4.380574 2.731127 2.505576 1.090497 1.757103 17 H 4.863902 3.868228 2.489916 1.092665 1.770977 18 H 4.003084 3.490343 3.047039 2.770492 2.597197 19 H 4.130117 4.386305 2.470168 2.776540 3.150135 20 H 2.606380 4.547915 2.606380 4.246128 4.800776 21 H 3.768569 4.978159 3.768569 4.713591 4.905740 22 H 3.047039 3.490343 4.003084 4.600476 4.528102 23 H 2.470168 4.386305 4.130117 5.443796 5.682181 16 17 18 19 20 16 H 0.000000 17 H 1.771784 0.000000 18 H 3.776919 3.104406 0.000000 19 H 3.776080 2.569595 1.754473 0.000000 20 H 4.938721 4.430188 3.062279 2.476974 0.000000 21 H 5.618502 4.897002 2.472840 2.510259 1.754274 22 H 5.270014 5.282200 2.655482 3.813188 3.062279 23 H 6.017947 6.024210 3.813188 4.316440 2.476974 21 22 23 21 H 0.000000 22 H 2.472840 0.000000 23 H 2.510259 1.754473 0.000000 Stoichiometry C8H14O Framework group CS[SG(C2H2O),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771414 1.067050 1.264387 2 6 0 0.774829 1.928652 -0.000000 3 6 0 0.771414 1.067050 -1.264387 4 6 0 -0.407708 0.067784 -1.291973 5 6 0 -0.404134 -0.748474 0.000000 6 6 0 -0.407708 0.067784 1.291973 7 6 0 -0.407708 -0.809248 2.539795 8 1 0 0.498521 -1.415987 2.590541 9 1 0 -0.457855 -0.190483 3.438979 10 1 0 -1.256206 -1.494247 2.543405 11 1 0 -1.332556 0.661737 1.269117 12 8 0 -0.376704 -1.959671 0.000000 13 1 0 -1.332556 0.661737 -1.269117 14 6 0 -0.407708 -0.809248 -2.539795 15 1 0 0.498521 -1.415987 -2.590541 16 1 0 -1.256206 -1.494247 -2.543405 17 1 0 -0.457855 -0.190483 -3.438979 18 1 0 1.709796 0.503279 -1.327741 19 1 0 0.726957 1.695968 -2.158220 20 1 0 -0.107036 2.580242 -0.000000 21 1 0 1.647219 2.588494 -0.000000 22 1 0 1.709796 0.503279 1.327741 23 1 0 0.726957 1.695968 2.158220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1404922 1.5720161 0.9826742 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") 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Alpha occ. eigenvalues -- -19.11275 -10.25351 -10.18450 -10.18448 -10.17847 Alpha occ. eigenvalues -- -10.17846 -10.17608 -10.15791 -10.15791 -1.04631 Alpha occ. eigenvalues -- -0.84480 -0.79126 -0.75250 -0.68509 -0.67253 Alpha occ. eigenvalues -- -0.59676 -0.59289 -0.53211 -0.48713 -0.47349 Alpha occ. eigenvalues -- -0.45549 -0.44528 -0.43664 -0.41669 -0.39670 Alpha occ. eigenvalues -- -0.39649 -0.38073 -0.37718 -0.36517 -0.35867 Alpha occ. eigenvalues -- -0.34100 -0.33765 -0.33459 -0.32116 -0.24625 Alpha virt. eigenvalues -- -0.02872 0.00586 0.01128 0.01245 0.01897 Alpha virt. eigenvalues -- 0.04016 0.04134 0.04651 0.05239 0.05597 Alpha virt. eigenvalues -- 0.07029 0.07330 0.07557 0.08228 0.08713 Alpha virt. eigenvalues -- 0.08728 0.09851 0.11051 0.11890 0.12822 Alpha virt. eigenvalues -- 0.12969 0.13127 0.13539 0.14090 0.14177 Alpha virt. eigenvalues -- 0.15846 0.16212 0.17524 0.17940 0.18248 Alpha virt. eigenvalues -- 0.18506 0.18684 0.18922 0.19651 0.20559 Alpha virt. eigenvalues -- 0.21756 0.21795 0.21950 0.22505 0.22558 Alpha virt. eigenvalues -- 0.22776 0.23501 0.25179 0.25253 0.27186 Alpha virt. eigenvalues -- 0.27375 0.28199 0.28209 0.28558 0.29405 Alpha virt. eigenvalues -- 0.30624 0.30891 0.32061 0.32467 0.33081 Alpha virt. eigenvalues -- 0.34661 0.35372 0.37773 0.38529 0.39823 Alpha virt. eigenvalues -- 0.40124 0.41192 0.44347 0.44734 0.45715 Alpha virt. eigenvalues -- 0.48908 0.49405 0.51019 0.51291 0.54214 Alpha virt. eigenvalues -- 0.54766 0.54935 0.55324 0.55674 0.56340 Alpha virt. eigenvalues -- 0.56608 0.56944 0.58837 0.60977 0.61191 Alpha virt. eigenvalues -- 0.61911 0.62187 0.63937 0.65292 0.65398 Alpha virt. eigenvalues -- 0.66461 0.67507 0.67733 0.68787 0.69891 Alpha virt. eigenvalues -- 0.70323 0.72841 0.73266 0.73297 0.73756 Alpha virt. eigenvalues -- 0.74875 0.75916 0.76706 0.77674 0.81935 Alpha virt. eigenvalues -- 0.82238 0.83026 0.86903 0.87870 0.88322 Alpha virt. eigenvalues -- 0.89146 0.90075 0.91322 0.94213 0.94984 Alpha virt. eigenvalues -- 0.96339 0.98434 1.03700 1.04498 1.06699 Alpha virt. eigenvalues -- 1.08560 1.11523 1.14242 1.14609 1.15224 Alpha virt. eigenvalues -- 1.15815 1.16893 1.20124 1.21336 1.22314 Alpha virt. eigenvalues -- 1.22751 1.24401 1.25292 1.27351 1.28771 Alpha virt. eigenvalues -- 1.28888 1.30963 1.32355 1.32526 1.33158 Alpha virt. eigenvalues -- 1.35700 1.35886 1.37717 1.39129 1.40304 Alpha virt. eigenvalues -- 1.41108 1.43098 1.43824 1.46895 1.48470 Alpha virt. eigenvalues -- 1.48824 1.49228 1.53520 1.53549 1.59120 Alpha virt. eigenvalues -- 1.67587 1.72808 1.76162 1.76573 1.76666 Alpha virt. eigenvalues -- 1.79395 1.80632 1.81231 1.83729 1.89400 Alpha virt. eigenvalues -- 1.90771 1.95593 1.96374 1.97751 2.00391 Alpha virt. eigenvalues -- 2.01630 2.05703 2.06170 2.08660 2.15113 Alpha virt. eigenvalues -- 2.16092 2.17164 2.21151 2.21256 2.22191 Alpha virt. eigenvalues -- 2.25870 2.26874 2.27572 2.29643 2.31869 Alpha virt. eigenvalues -- 2.33340 2.35066 2.36230 2.37964 2.39413 Alpha virt. eigenvalues -- 2.40182 2.43212 2.43756 2.46037 2.46786 Alpha virt. eigenvalues -- 2.48337 2.50648 2.53670 2.56076 2.57494 Alpha virt. eigenvalues -- 2.59738 2.61771 2.66478 2.68960 2.71297 Alpha virt. eigenvalues -- 2.72237 2.76044 2.77128 2.78802 2.84045 Alpha virt. eigenvalues -- 2.84167 2.86153 2.86520 2.90173 2.91158 Alpha virt. eigenvalues -- 2.92491 2.96833 2.98972 3.01251 3.03783 Alpha virt. eigenvalues -- 3.13004 3.15717 3.24570 3.27410 3.27939 Alpha virt. eigenvalues -- 3.29441 3.31377 3.33680 3.34173 3.34855 Alpha virt. eigenvalues -- 3.37860 3.39401 3.39684 3.42914 3.44588 Alpha virt. eigenvalues -- 3.46754 3.48720 3.49293 3.51128 3.52951 Alpha virt. eigenvalues -- 3.56220 3.57147 3.57399 3.58798 3.59455 Alpha virt. eigenvalues -- 3.62085 3.63701 3.65597 3.66965 3.67606 Alpha virt. eigenvalues -- 3.68015 3.74178 3.74462 3.75654 3.78107 Alpha virt. eigenvalues -- 3.78700 3.80658 3.82252 3.88380 3.88862 Alpha virt. eigenvalues -- 3.92685 4.00073 4.03422 4.13085 4.15576 Alpha virt. eigenvalues -- 4.21981 4.22938 4.24012 4.25445 4.25973 Alpha virt. eigenvalues -- 4.27123 4.29334 4.31213 4.33058 4.39445 Alpha virt. eigenvalues -- 4.46616 4.47481 4.56353 4.59028 4.60579 Alpha virt. eigenvalues -- 5.13568 5.41330 6.03063 6.85149 6.89393 Alpha virt. eigenvalues -- 7.09030 7.25659 7.28109 23.82293 23.94274 Alpha virt. eigenvalues -- 23.94998 23.99005 24.00062 24.08366 24.11305 Alpha virt. eigenvalues -- 24.13937 50.05156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.704672 -0.199962 -0.038237 0.081968 -0.023357 -0.012054 2 C -0.199962 6.016284 -0.199962 0.058310 0.163220 0.058310 3 C -0.038237 -0.199962 5.704672 -0.012054 -0.023357 0.081968 4 C 0.081968 0.058310 -0.012054 5.263475 -0.028911 0.069292 5 C -0.023357 0.163220 -0.023357 -0.028911 5.530515 -0.028911 6 C -0.012054 0.058310 0.081968 0.069292 -0.028911 5.263475 7 C -0.018086 -0.113306 0.038630 -0.092275 -0.059168 0.186466 8 H -0.005374 -0.009898 0.003225 0.001342 -0.033185 -0.035717 9 H -0.026936 0.005826 -0.000486 0.002166 0.041198 -0.046934 10 H 0.020977 -0.001540 0.000109 -0.001470 -0.019800 -0.033293 11 H -0.052816 -0.026452 0.026551 -0.009280 -0.069574 0.430446 12 O -0.054192 0.017293 -0.054192 0.071231 0.320733 0.071231 13 H 0.026551 -0.026452 -0.052816 0.430446 -0.069574 -0.009280 14 C 0.038630 -0.113306 -0.018086 0.186466 -0.059168 -0.092275 15 H 0.003225 -0.009898 -0.005374 -0.035717 -0.033185 0.001342 16 H 0.000109 -0.001540 0.020977 -0.033293 -0.019800 -0.001470 17 H -0.000486 0.005826 -0.026936 -0.046934 0.041198 0.002166 18 H 0.004870 -0.068890 0.462965 -0.080631 0.012467 0.002610 19 H 0.012724 -0.011673 0.404393 -0.047744 0.009700 -0.000611 20 H -0.072140 0.463407 -0.072140 -0.010539 0.028480 -0.010539 21 H -0.029977 0.416019 -0.029977 0.003242 -0.004889 0.003242 22 H 0.462965 -0.068890 0.004870 0.002610 0.012467 -0.080631 23 H 0.404393 -0.011673 0.012724 -0.000611 0.009700 -0.047744 7 8 9 10 11 12 1 C -0.018086 -0.005374 -0.026936 0.020977 -0.052816 -0.054192 2 C -0.113306 -0.009898 0.005826 -0.001540 -0.026452 0.017293 3 C 0.038630 0.003225 -0.000486 0.000109 0.026551 -0.054192 4 C -0.092275 0.001342 0.002166 -0.001470 -0.009280 0.071231 5 C -0.059168 -0.033185 0.041198 -0.019800 -0.069574 0.320733 6 C 0.186466 -0.035717 -0.046934 -0.033293 0.430446 0.071231 7 C 5.389844 0.455902 0.390371 0.419831 0.005041 -0.035268 8 H 0.455902 0.540817 -0.032827 -0.027518 0.007485 -0.004161 9 H 0.390371 -0.032827 0.582835 -0.028182 -0.006907 0.000503 10 H 0.419831 -0.027518 -0.028182 0.544534 -0.006412 -0.003087 11 H 0.005041 0.007485 -0.006907 -0.006412 0.620609 -0.001932 12 O -0.035268 -0.004161 0.000503 -0.003087 -0.001932 8.180314 13 H 0.000264 -0.000021 -0.000013 0.000067 -0.002185 -0.001932 14 C -0.007042 -0.000399 0.000608 -0.000833 0.000264 -0.035268 15 H -0.000399 0.000000 -0.000000 0.000005 -0.000021 -0.004161 16 H -0.000833 0.000005 -0.000001 0.000005 0.000067 -0.003087 17 H 0.000608 -0.000000 -0.000001 -0.000001 -0.000013 0.000503 18 H 0.004118 -0.000055 0.000005 0.000009 -0.000476 -0.000122 19 H -0.000425 -0.000004 -0.000001 -0.000003 -0.000128 -0.000763 20 H 0.004328 0.000006 0.000041 -0.000003 0.000721 -0.000635 21 H -0.001528 0.000028 -0.000034 0.000017 0.000063 0.000114 22 H 0.000683 0.003597 0.000159 -0.000328 0.008017 -0.000122 23 H -0.016408 -0.000230 0.004422 -0.000151 -0.008305 -0.000763 13 14 15 16 17 18 1 C 0.026551 0.038630 0.003225 0.000109 -0.000486 0.004870 2 C -0.026452 -0.113306 -0.009898 -0.001540 0.005826 -0.068890 3 C -0.052816 -0.018086 -0.005374 0.020977 -0.026936 0.462965 4 C 0.430446 0.186466 -0.035717 -0.033293 -0.046934 -0.080631 5 C -0.069574 -0.059168 -0.033185 -0.019800 0.041198 0.012467 6 C -0.009280 -0.092275 0.001342 -0.001470 0.002166 0.002610 7 C 0.000264 -0.007042 -0.000399 -0.000833 0.000608 0.004118 8 H -0.000021 -0.000399 0.000000 0.000005 -0.000000 -0.000055 9 H -0.000013 0.000608 -0.000000 -0.000001 -0.000001 0.000005 10 H 0.000067 -0.000833 0.000005 0.000005 -0.000001 0.000009 11 H -0.002185 0.000264 -0.000021 0.000067 -0.000013 -0.000476 12 O -0.001932 -0.035268 -0.004161 -0.003087 0.000503 -0.000122 13 H 0.620609 0.005041 0.007485 -0.006412 -0.006907 0.008017 14 C 0.005041 5.389844 0.455902 0.419831 0.390371 0.000683 15 H 0.007485 0.455902 0.540817 -0.027518 -0.032827 0.003597 16 H -0.006412 0.419831 -0.027518 0.544534 -0.028182 -0.000328 17 H -0.006907 0.390371 -0.032827 -0.028182 0.582835 0.000159 18 H 0.008017 0.000683 0.003597 -0.000328 0.000159 0.578755 19 H -0.008305 -0.016408 -0.000230 -0.000151 0.004422 -0.039086 20 H 0.000721 0.004328 0.000006 -0.000003 0.000041 0.007577 21 H 0.000063 -0.001528 0.000028 0.000017 -0.000034 -0.006683 22 H -0.000476 0.004118 -0.000055 0.000009 0.000005 0.000486 23 H -0.000128 -0.000425 -0.000004 -0.000003 -0.000001 -0.000038 19 20 21 22 23 1 C 0.012724 -0.072140 -0.029977 0.462965 0.404393 2 C -0.011673 0.463407 0.416019 -0.068890 -0.011673 3 C 0.404393 -0.072140 -0.029977 0.004870 0.012724 4 C -0.047744 -0.010539 0.003242 0.002610 -0.000611 5 C 0.009700 0.028480 -0.004889 0.012467 0.009700 6 C -0.000611 -0.010539 0.003242 -0.080631 -0.047744 7 C -0.000425 0.004328 -0.001528 0.000683 -0.016408 8 H -0.000004 0.000006 0.000028 0.003597 -0.000230 9 H -0.000001 0.000041 -0.000034 0.000159 0.004422 10 H -0.000003 -0.000003 0.000017 -0.000328 -0.000151 11 H -0.000128 0.000721 0.000063 0.008017 -0.008305 12 O -0.000763 -0.000635 0.000114 -0.000122 -0.000763 13 H -0.008305 0.000721 0.000063 -0.000476 -0.000128 14 C -0.016408 0.004328 -0.001528 0.004118 -0.000425 15 H -0.000230 0.000006 0.000028 -0.000055 -0.000004 16 H -0.000151 -0.000003 0.000017 0.000009 -0.000003 17 H 0.004422 0.000041 -0.000034 0.000005 -0.000001 18 H -0.039086 0.007577 -0.006683 0.000486 -0.000038 19 H 0.599758 -0.006777 -0.004609 -0.000038 -0.000488 20 H -0.006777 0.595014 -0.039783 0.007577 -0.006777 21 H -0.004609 -0.039783 0.594526 -0.006683 -0.004609 22 H -0.000038 0.007577 -0.006683 0.578755 -0.039086 23 H -0.000488 -0.006777 -0.004609 -0.039086 0.599758 Mulliken charges: 1 1 C -0.227468 2 C -0.341052 3 C -0.227468 4 C 0.228909 5 C 0.303201 6 C 0.228909 7 C -0.551345 8 H 0.136984 9 H 0.114186 10 H 0.137066 11 H 0.085237 12 O -0.462234 13 H 0.085237 14 C -0.551345 15 H 0.136984 16 H 0.137066 17 H 0.114186 18 H 0.109993 19 H 0.106448 20 H 0.107091 21 H 0.112975 22 H 0.109993 23 H 0.106448 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011027 2 C -0.120986 3 C -0.011027 4 C 0.314146 5 C 0.303201 6 C 0.314146 7 C -0.163109 12 O -0.462234 14 C -0.163109 Electronic spatial extent (au): = 1286.9488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1016 Y= 3.0563 Z= -0.0000 Tot= 3.0580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7287 YY= -63.7725 ZZ= -56.1305 XY= -0.9973 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8152 YY= -5.2286 ZZ= 2.4134 XY= -0.9973 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8595 YYY= 10.6565 ZZZ= 0.0000 XYY= 1.9984 XXY= -2.4488 XXZ= 0.0000 XZZ= -1.5030 YZZ= -0.1634 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -223.1009 YYYY= -609.5841 ZZZZ= -986.0078 XXXY= -93.9734 XXXZ= -0.0000 YYYX= -100.1593 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -128.7564 XXZZ= -202.7951 YYZZ= -255.0172 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -32.8416 N-N= 4.783661259717D+02 E-N=-1.860184429672D+03 KE= 3.868776666998D+02 Symmetry A' KE= 2.613277296389D+02 Symmetry A" KE= 1.255499370609D+02 B after Tr= 0.015584 0.004216 -0.010707 Rot= 0.999966 -0.004664 0.000000 -0.006789 Ang= -0.94 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 C,4,B13,3,A12,2,D11,0 H,14,B14,4,A13,3,D12,0 H,14,B15,4,A14,3,D13,0 H,14,B16,4,A15,3,D14,0 H,3,B17,2,A16,1,D15,0 H,3,B18,2,A17,1,D16,0 H,2,B19,1,A18,6,D17,0 H,2,B20,1,A19,6,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53004744 B2=1.53004744 B3=1.54584017 B4=1.52822912 B5=1.54584017 B6=1.52520337 B7=1.09176848 B8=1.09266536 B9=1.09049745 B10=1.09938414 B11=1.21150777 B12=1.09938414 B13=1.52520337 B14=1.09176848 B15=1.09049745 B16=1.09266536 B17=1.09654522 B18=1.093824 B19=1.09647437 B20=1.09382629 B21=1.09654522 B22=1.093824 A1=111.45554006 A2=112.36238165 A3=109.17148325 A4=112.36238165 A5=112.72507416 A6=110.95244503 A7=110.34262628 A8=111.34073869 A9=106.98180201 A10=122.27857448 A11=106.98180201 A12=112.72507416 A13=110.95244503 A14=111.34073869 A15=110.34262628 A16=109.59405157 A17=110.5847106 A18=109.44153586 A19=109.96700218 A20=109.59405157 A21=110.5847106 D1=55.28775011 D2=-53.23757272 D3=-55.28775011 D4=179.18050096 D5=-61.48500933 D6=58.59425098 D7=179.13520073 D8=-60.8625663 D9=124.61278618 D10=60.8625663 D11=-179.18050096 D12=61.48500933 D13=-179.13520073 D14=-58.59425098 D15=-65.57718721 D16=177.37209192 D17=65.90874671 D18=-177.50692296 D19=65.57718721 D20=-177.37209192 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H14O1\ESSELMAN\14-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H14O (R,S)-2,6-dimethylcyc lohexanone\\0,1\C,-0.008573442,-0.0025140018,0.0069351414\C,-0.0024845 217,-0.0255525443,1.5367970053\C,1.4234032583,-0.0025140013,2.09119617 22\C,2.2402875379,1.1990622088,1.5634305836\C,2.1813451039,1.214079910 2,0.0364124106\C,0.777068772,1.1990622084,-0.566303687\C,0.7931396638, 1.2190377989,-2.0912915604\H,1.2813706045,0.3268630201,-2.48829676\H,- 0.2268506293,1.2550781714,-2.4814690703\H,1.3396083129,2.0829169839,-2 .4711197696\H,0.283230003,2.1101417043,-0.1992847456\O,3.1798913315,1. 2142440966,-0.6496316649\H,1.7205633028,2.1101417047,1.8927728866\C,3. 6695736782,1.2190377998,2.0953961997\H,4.2152776606,0.3268630209,1.782 0437727\H,4.2201316622,2.0829169848,1.7215200715\H,3.6679507209,1.2550 781725,3.1874658188\H,1.9414443319,-0.9278114335,1.8121450368\H,1.4104 907536,0.02760679,3.1845291262\H,-0.5559524346,0.8412430157,1.91705319 37\H,-0.5298203058,-0.9127447328,1.8990993011\H,0.4377166096,-0.927811 4339,-0.3765505558\H,-1.0337922338,0.0276067893,-0.3731570973\\Version =ES64L-G16RevC.01\State=1-A'\HF=-388.6408611\RMSD=2.713e-09\RMSF=1.394 e-05\Dipole=-0.9900627,-0.0673397,0.6802155\Quadrupole=-2.0403944,2.05 61777,-0.0157832,-0.7227108,2.634599,0.4965333\PG=CS [SG(C2H2O1),X(C6H 12)]\\@ The archive entry for this job was punched. The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 28 minutes 56.3 seconds. Elapsed time: 0 days 0 hours 29 minutes 2.1 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 07:28:37 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-1704971/199225/Gau-1654543.chk" -------------------------------------- C8H14O (R,S)-2,6-dimethylcyclohexanone -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.008573442,-0.0025140018,0.0069351414 C,0,-0.0024845217,-0.0255525443,1.5367970053 C,0,1.4234032583,-0.0025140013,2.0911961722 C,0,2.2402875379,1.1990622088,1.5634305836 C,0,2.1813451039,1.2140799102,0.0364124106 C,0,0.777068772,1.1990622084,-0.566303687 C,0,0.7931396638,1.2190377989,-2.0912915604 H,0,1.2813706045,0.3268630201,-2.48829676 H,0,-0.2268506293,1.2550781714,-2.4814690703 H,0,1.3396083129,2.0829169839,-2.4711197696 H,0,0.283230003,2.1101417043,-0.1992847456 O,0,3.1798913315,1.2142440966,-0.6496316649 H,0,1.7205633028,2.1101417047,1.8927728866 C,0,3.6695736782,1.2190377998,2.0953961997 H,0,4.2152776606,0.3268630209,1.7820437727 H,0,4.2201316622,2.0829169848,1.7215200715 H,0,3.6679507209,1.2550781725,3.1874658188 H,0,1.9414443319,-0.9278114335,1.8121450368 H,0,1.4104907536,0.02760679,3.1845291262 H,0,-0.5559524346,0.8412430157,1.9170531937 H,0,-0.5298203058,-0.9127447328,1.8990993011 H,0,0.4377166096,-0.9278114339,-0.3765505558 H,0,-1.0337922338,0.0276067893,-0.3731570973 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5458 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0965 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.53 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0965 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5458 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.0965 calculate D2E/DX2 analytically ! ! R10 R(3,19) 1.0938 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5282 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0994 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.5252 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5282 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.2115 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.5252 calculate D2E/DX2 analytically ! ! R17 R(6,11) 1.0994 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0918 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.0927 calculate D2E/DX2 analytically ! ! R20 R(7,10) 1.0905 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0918 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.3624 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.5941 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.5847 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 108.6249 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 109.0317 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.4502 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4555 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.4415 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.967 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 109.4415 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.967 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.4377 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.3624 calculate D2E/DX2 analytically ! ! A14 A(2,3,18) 109.5941 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 110.5847 calculate D2E/DX2 analytically ! ! A16 A(4,3,18) 108.6249 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 109.0317 calculate D2E/DX2 analytically ! ! A18 A(18,3,19) 106.4502 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.1715 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 106.9818 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 112.7251 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 105.8402 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 112.6141 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 109.1276 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 115.4308 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 122.2786 calculate D2E/DX2 analytically ! ! A27 A(6,5,12) 122.2786 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 109.1715 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 112.7251 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 106.9818 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 112.6141 calculate D2E/DX2 analytically ! ! A32 A(5,6,11) 105.8402 calculate D2E/DX2 analytically ! ! A33 A(7,6,11) 109.1276 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 110.9524 calculate D2E/DX2 analytically ! ! A35 A(6,7,9) 110.3426 calculate D2E/DX2 analytically ! ! A36 A(6,7,10) 111.3407 calculate D2E/DX2 analytically ! ! A37 A(8,7,9) 108.3339 calculate D2E/DX2 analytically ! ! A38 A(8,7,10) 107.2541 calculate D2E/DX2 analytically ! ! A39 A(9,7,10) 108.4987 calculate D2E/DX2 analytically ! ! A40 A(4,14,15) 110.9524 calculate D2E/DX2 analytically ! ! A41 A(4,14,16) 111.3407 calculate D2E/DX2 analytically ! ! A42 A(4,14,17) 110.3426 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 107.2541 calculate D2E/DX2 analytically ! ! A44 A(15,14,17) 108.3339 calculate D2E/DX2 analytically ! ! A45 A(16,14,17) 108.4987 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.2878 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) 65.9087 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -177.5069 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 65.5772 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,20) -173.2263 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,21) -56.642 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -177.3721 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,20) -56.1756 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,21) 60.4087 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 53.2376 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 179.1805 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -60.8626 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) -68.183 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 57.7599 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,11) 177.7168 calculate D2E/DX2 analytically ! ! D16 D(23,1,6,5) 176.1992 calculate D2E/DX2 analytically ! ! D17 D(23,1,6,7) -57.8578 calculate D2E/DX2 analytically ! ! D18 D(23,1,6,11) 62.0991 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.2878 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,18) -65.5772 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,19) 177.3721 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,4) -65.9087 calculate D2E/DX2 analytically ! ! D23 D(20,2,3,18) 173.2263 calculate D2E/DX2 analytically ! ! D24 D(20,2,3,19) 56.1756 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) 177.5069 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,18) 56.642 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,19) -60.4087 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -53.2376 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 60.8626 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -179.1805 calculate D2E/DX2 analytically ! ! D31 D(18,3,4,5) 68.183 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,13) -177.7168 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,14) -57.7599 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,5) -176.1992 calculate D2E/DX2 analytically ! ! D35 D(19,3,4,13) -62.0991 calculate D2E/DX2 analytically ! ! D36 D(19,3,4,14) 57.8578 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 54.1495 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,12) -124.6128 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,6) -60.6895 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,12) 120.5482 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -179.8437 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,12) 1.394 calculate D2E/DX2 analytically ! ! D43 D(3,4,14,15) 61.485 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,16) -179.1352 calculate D2E/DX2 analytically ! ! D45 D(3,4,14,17) -58.5943 calculate D2E/DX2 analytically ! ! D46 D(5,4,14,15) -62.5811 calculate D2E/DX2 analytically ! ! D47 D(5,4,14,16) 56.7987 calculate D2E/DX2 analytically ! ! D48 D(5,4,14,17) 177.3396 calculate D2E/DX2 analytically ! ! D49 D(13,4,14,15) -179.8028 calculate D2E/DX2 analytically ! ! D50 D(13,4,14,16) -60.423 calculate D2E/DX2 analytically ! ! D51 D(13,4,14,17) 60.1179 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,1) -54.1495 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,7) 179.8437 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,11) 60.6895 calculate D2E/DX2 analytically ! ! D55 D(12,5,6,1) 124.6128 calculate D2E/DX2 analytically ! ! D56 D(12,5,6,7) -1.394 calculate D2E/DX2 analytically ! ! D57 D(12,5,6,11) -120.5482 calculate D2E/DX2 analytically ! ! D58 D(1,6,7,8) -61.485 calculate D2E/DX2 analytically ! ! D59 D(1,6,7,9) 58.5943 calculate D2E/DX2 analytically ! ! D60 D(1,6,7,10) 179.1352 calculate D2E/DX2 analytically ! ! D61 D(5,6,7,8) 62.5811 calculate D2E/DX2 analytically ! ! D62 D(5,6,7,9) -177.3396 calculate D2E/DX2 analytically ! ! D63 D(5,6,7,10) -56.7987 calculate D2E/DX2 analytically ! ! D64 D(11,6,7,8) 179.8028 calculate D2E/DX2 analytically ! ! D65 D(11,6,7,9) -60.1179 calculate D2E/DX2 analytically ! ! D66 D(11,6,7,10) 60.423 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 -0.008573 -0.002514 0.006935 2 6 0 -0.002485 -0.025553 1.536797 3 6 0 1.423403 -0.002514 2.091196 4 6 0 2.240288 1.199062 1.563431 5 6 0 2.181345 1.214080 0.036412 6 6 0 0.777069 1.199062 -0.566304 7 6 0 0.793140 1.219038 -2.091292 8 1 0 1.281371 0.326863 -2.488297 9 1 0 -0.226851 1.255078 -2.481469 10 1 0 1.339608 2.082917 -2.471120 11 1 0 0.283230 2.110142 -0.199285 12 8 0 3.179891 1.214244 -0.649632 13 1 0 1.720563 2.110142 1.892773 14 6 0 3.669574 1.219038 2.095396 15 1 0 4.215278 0.326863 1.782044 16 1 0 4.220132 2.082917 1.721520 17 1 0 3.667951 1.255078 3.187466 18 1 0 1.941444 -0.927811 1.812145 19 1 0 1.410491 0.027607 3.184529 20 1 0 -0.555952 0.841243 1.917053 21 1 0 -0.529820 -0.912745 1.899099 22 1 0 0.437717 -0.927811 -0.376551 23 1 0 -1.033792 0.027607 -0.373157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530047 0.000000 3 C 2.528775 1.530047 0.000000 4 C 2.987280 2.555468 1.545840 0.000000 5 C 2.505337 2.925227 2.505337 1.528229 0.000000 6 C 1.545840 2.555468 2.987280 2.583946 1.528229 7 C 2.556851 3.917276 4.402570 3.930856 2.540524 8 H 2.828184 4.239559 4.593519 4.254027 2.823343 9 H 2.796666 4.223366 5.021369 4.738261 3.484367 10 H 3.508187 4.723373 5.017048 4.227295 2.784083 11 H 2.142660 2.767093 3.318074 2.786989 2.112184 12 O 3.475326 4.055254 3.475326 2.404315 1.211508 13 H 3.318074 2.767093 2.142660 1.099384 2.112184 14 C 4.402570 3.917276 2.556851 1.525203 2.540524 15 H 4.593519 4.239559 2.828184 2.170048 2.823343 16 H 5.017048 4.723373 3.508187 2.173931 2.784083 17 H 5.021369 4.223366 2.796666 2.163065 3.484367 18 H 2.813810 2.160728 1.096545 2.162119 2.792575 19 H 3.480195 2.171255 1.093824 2.165371 3.451460 20 H 2.158727 1.096474 2.158727 2.841134 3.341948 21 H 2.163447 1.093826 2.163447 3.499414 3.917066 22 H 1.096545 2.160728 2.813810 3.396525 2.792575 23 H 1.093824 2.171255 3.480195 3.980236 3.451460 6 7 8 9 10 6 C 0.000000 7 C 1.525203 0.000000 8 H 2.170048 1.091768 0.000000 9 H 2.163065 1.092665 1.770977 0.000000 10 H 2.173931 1.090497 1.757103 1.771784 0.000000 11 H 1.099384 2.152618 3.068541 2.489916 2.505576 12 O 2.404315 2.788367 2.787923 3.868228 2.731127 13 H 2.786989 4.186520 4.750447 4.863902 4.380574 14 C 3.930856 5.079589 5.244972 6.010916 5.198855 15 H 4.254027 5.244972 5.181083 6.226687 5.426104 16 H 4.227295 5.198855 5.426104 6.174632 5.086811 17 H 4.738261 6.010916 6.226687 6.877958 6.174632 18 H 3.396525 4.600476 4.528102 5.282200 5.270014 19 H 3.980236 5.443796 5.682181 6.024210 6.017947 20 H 2.841134 4.246128 4.800776 4.430188 4.938721 21 H 3.499414 4.713591 4.905740 4.897002 5.618502 22 H 2.162119 2.770492 2.597197 3.104406 3.776919 23 H 2.165371 2.776540 3.150135 2.569595 3.776080 11 12 13 14 15 11 H 0.000000 12 O 3.065305 0.000000 13 H 2.538234 3.065305 0.000000 14 C 4.186520 2.788367 2.152618 0.000000 15 H 4.750447 2.787923 3.068541 1.091768 0.000000 16 H 4.380574 2.731127 2.505576 1.090497 1.757103 17 H 4.863902 3.868228 2.489916 1.092665 1.770977 18 H 4.003084 3.490343 3.047039 2.770492 2.597197 19 H 4.130117 4.386305 2.470168 2.776540 3.150135 20 H 2.606380 4.547915 2.606380 4.246128 4.800776 21 H 3.768569 4.978159 3.768569 4.713591 4.905740 22 H 3.047039 3.490343 4.003084 4.600476 4.528102 23 H 2.470168 4.386305 4.130117 5.443796 5.682181 16 17 18 19 20 16 H 0.000000 17 H 1.771784 0.000000 18 H 3.776919 3.104406 0.000000 19 H 3.776080 2.569595 1.754473 0.000000 20 H 4.938721 4.430188 3.062279 2.476974 0.000000 21 H 5.618502 4.897002 2.472840 2.510259 1.754274 22 H 5.270014 5.282200 2.655482 3.813188 3.062279 23 H 6.017947 6.024210 3.813188 4.316440 2.476974 21 22 23 21 H 0.000000 22 H 2.472840 0.000000 23 H 2.510259 1.754473 0.000000 Stoichiometry C8H14O Framework group CS[SG(C2H2O),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771414 1.067050 1.264387 2 6 0 0.774829 1.928652 0.000000 3 6 0 0.771414 1.067050 -1.264387 4 6 0 -0.407708 0.067784 -1.291973 5 6 0 -0.404134 -0.748474 -0.000000 6 6 0 -0.407708 0.067784 1.291973 7 6 0 -0.407708 -0.809248 2.539795 8 1 0 0.498521 -1.415987 2.590541 9 1 0 -0.457855 -0.190483 3.438979 10 1 0 -1.256206 -1.494247 2.543405 11 1 0 -1.332556 0.661737 1.269117 12 8 0 -0.376704 -1.959671 -0.000000 13 1 0 -1.332556 0.661737 -1.269117 14 6 0 -0.407708 -0.809248 -2.539795 15 1 0 0.498521 -1.415987 -2.590541 16 1 0 -1.256206 -1.494247 -2.543405 17 1 0 -0.457855 -0.190483 -3.438979 18 1 0 1.709796 0.503279 -1.327741 19 1 0 0.726957 1.695968 -2.158220 20 1 0 -0.107036 2.580242 -0.000000 21 1 0 1.647219 2.588494 0.000000 22 1 0 1.709796 0.503279 1.327741 23 1 0 0.726957 1.695968 2.158220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1404922 1.5720161 0.9826742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 196 symmetry adapted cartesian basis functions of A' symmetry. There are 149 symmetry adapted cartesian basis functions of A" symmetry. There are 184 symmetry adapted basis functions of A' symmetry. There are 143 symmetry adapted basis functions of A" symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.3661259717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+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= 327 RedAO= T EigKep= 9.57D-06 NBF= 184 143 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 184 143 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199225/Gau-1654543.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') 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) = -388.640861103 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 327 NOA= 35 NOB= 35 NVA= 292 NVB= 292 **** Warning!!: The largest alpha MO coefficient is 0.82997949D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 2.27D-14 2.22D-09 XBig12= 7.38D+01 2.32D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.27D-14 2.22D-09 XBig12= 2.18D+01 1.22D+00. 45 vectors produced by pass 2 Test12= 2.27D-14 2.22D-09 XBig12= 8.29D-01 9.91D-02. 45 vectors produced by pass 3 Test12= 2.27D-14 2.22D-09 XBig12= 5.49D-03 7.40D-03. 45 vectors produced by pass 4 Test12= 2.27D-14 2.22D-09 XBig12= 2.62D-05 5.04D-04. 44 vectors produced by pass 5 Test12= 2.27D-14 2.22D-09 XBig12= 7.50D-08 3.80D-05. 17 vectors produced by pass 6 Test12= 2.27D-14 2.22D-09 XBig12= 1.03D-10 1.08D-06. 3 vectors produced by pass 7 Test12= 2.27D-14 2.22D-09 XBig12= 1.53D-13 3.96D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 289 with 45 vectors. Isotropic polarizability for W= 0.000000 95.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11275 -10.25351 -10.18450 -10.18448 -10.17847 Alpha occ. eigenvalues -- -10.17846 -10.17608 -10.15791 -10.15791 -1.04631 Alpha occ. eigenvalues -- -0.84480 -0.79126 -0.75250 -0.68509 -0.67253 Alpha occ. eigenvalues -- -0.59676 -0.59289 -0.53211 -0.48713 -0.47349 Alpha occ. eigenvalues -- -0.45549 -0.44528 -0.43664 -0.41669 -0.39670 Alpha occ. eigenvalues -- -0.39649 -0.38073 -0.37718 -0.36517 -0.35867 Alpha occ. eigenvalues -- -0.34101 -0.33765 -0.33459 -0.32116 -0.24625 Alpha virt. eigenvalues -- -0.02872 0.00586 0.01128 0.01245 0.01897 Alpha virt. eigenvalues -- 0.04016 0.04134 0.04651 0.05239 0.05597 Alpha virt. eigenvalues -- 0.07029 0.07330 0.07557 0.08228 0.08713 Alpha virt. eigenvalues -- 0.08728 0.09851 0.11051 0.11890 0.12822 Alpha virt. eigenvalues -- 0.12969 0.13127 0.13539 0.14090 0.14177 Alpha virt. eigenvalues -- 0.15846 0.16212 0.17524 0.17940 0.18248 Alpha virt. eigenvalues -- 0.18506 0.18684 0.18922 0.19651 0.20559 Alpha virt. eigenvalues -- 0.21756 0.21795 0.21950 0.22505 0.22558 Alpha virt. eigenvalues -- 0.22776 0.23501 0.25179 0.25253 0.27186 Alpha virt. eigenvalues -- 0.27375 0.28199 0.28209 0.28558 0.29405 Alpha virt. eigenvalues -- 0.30624 0.30891 0.32061 0.32467 0.33081 Alpha virt. eigenvalues -- 0.34661 0.35372 0.37773 0.38529 0.39823 Alpha virt. eigenvalues -- 0.40124 0.41192 0.44347 0.44734 0.45715 Alpha virt. eigenvalues -- 0.48908 0.49405 0.51019 0.51291 0.54214 Alpha virt. eigenvalues -- 0.54766 0.54935 0.55324 0.55674 0.56340 Alpha virt. eigenvalues -- 0.56608 0.56944 0.58837 0.60977 0.61191 Alpha virt. eigenvalues -- 0.61911 0.62187 0.63937 0.65292 0.65398 Alpha virt. eigenvalues -- 0.66461 0.67507 0.67733 0.68787 0.69891 Alpha virt. eigenvalues -- 0.70323 0.72841 0.73266 0.73297 0.73756 Alpha virt. eigenvalues -- 0.74875 0.75916 0.76706 0.77674 0.81935 Alpha virt. eigenvalues -- 0.82238 0.83026 0.86903 0.87870 0.88322 Alpha virt. eigenvalues -- 0.89146 0.90075 0.91322 0.94213 0.94984 Alpha virt. eigenvalues -- 0.96339 0.98434 1.03700 1.04498 1.06699 Alpha virt. eigenvalues -- 1.08560 1.11523 1.14242 1.14609 1.15224 Alpha virt. eigenvalues -- 1.15815 1.16893 1.20124 1.21336 1.22314 Alpha virt. eigenvalues -- 1.22751 1.24401 1.25292 1.27351 1.28771 Alpha virt. eigenvalues -- 1.28888 1.30963 1.32355 1.32526 1.33158 Alpha virt. eigenvalues -- 1.35700 1.35886 1.37717 1.39129 1.40304 Alpha virt. eigenvalues -- 1.41108 1.43098 1.43824 1.46895 1.48470 Alpha virt. eigenvalues -- 1.48824 1.49228 1.53520 1.53549 1.59120 Alpha virt. eigenvalues -- 1.67587 1.72808 1.76162 1.76573 1.76666 Alpha virt. eigenvalues -- 1.79395 1.80632 1.81231 1.83729 1.89400 Alpha virt. eigenvalues -- 1.90771 1.95593 1.96374 1.97751 2.00391 Alpha virt. eigenvalues -- 2.01630 2.05703 2.06170 2.08660 2.15113 Alpha virt. eigenvalues -- 2.16092 2.17164 2.21151 2.21256 2.22191 Alpha virt. eigenvalues -- 2.25870 2.26874 2.27572 2.29643 2.31869 Alpha virt. eigenvalues -- 2.33340 2.35066 2.36230 2.37964 2.39413 Alpha virt. eigenvalues -- 2.40182 2.43212 2.43756 2.46037 2.46786 Alpha virt. eigenvalues -- 2.48337 2.50648 2.53670 2.56076 2.57494 Alpha virt. eigenvalues -- 2.59738 2.61771 2.66478 2.68960 2.71297 Alpha virt. eigenvalues -- 2.72237 2.76044 2.77128 2.78802 2.84045 Alpha virt. eigenvalues -- 2.84167 2.86153 2.86520 2.90173 2.91158 Alpha virt. eigenvalues -- 2.92491 2.96833 2.98972 3.01251 3.03783 Alpha virt. eigenvalues -- 3.13004 3.15717 3.24570 3.27410 3.27939 Alpha virt. eigenvalues -- 3.29441 3.31377 3.33680 3.34173 3.34855 Alpha virt. eigenvalues -- 3.37860 3.39401 3.39684 3.42914 3.44588 Alpha virt. eigenvalues -- 3.46754 3.48720 3.49293 3.51128 3.52951 Alpha virt. eigenvalues -- 3.56220 3.57147 3.57399 3.58798 3.59455 Alpha virt. eigenvalues -- 3.62085 3.63701 3.65597 3.66965 3.67606 Alpha virt. eigenvalues -- 3.68015 3.74178 3.74462 3.75654 3.78107 Alpha virt. eigenvalues -- 3.78700 3.80658 3.82252 3.88380 3.88862 Alpha virt. eigenvalues -- 3.92685 4.00073 4.03422 4.13085 4.15576 Alpha virt. eigenvalues -- 4.21981 4.22938 4.24012 4.25445 4.25973 Alpha virt. eigenvalues -- 4.27123 4.29334 4.31213 4.33058 4.39445 Alpha virt. eigenvalues -- 4.46616 4.47481 4.56353 4.59028 4.60579 Alpha virt. eigenvalues -- 5.13568 5.41330 6.03063 6.85149 6.89393 Alpha virt. eigenvalues -- 7.09030 7.25659 7.28109 23.82293 23.94274 Alpha virt. eigenvalues -- 23.94998 23.99005 24.00062 24.08366 24.11305 Alpha virt. eigenvalues -- 24.13937 50.05156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.704672 -0.199962 -0.038237 0.081968 -0.023357 -0.012054 2 C -0.199962 6.016284 -0.199962 0.058310 0.163220 0.058310 3 C -0.038237 -0.199962 5.704672 -0.012054 -0.023357 0.081968 4 C 0.081968 0.058310 -0.012054 5.263475 -0.028910 0.069292 5 C -0.023357 0.163220 -0.023357 -0.028910 5.530515 -0.028910 6 C -0.012054 0.058310 0.081968 0.069292 -0.028910 5.263475 7 C -0.018086 -0.113306 0.038630 -0.092275 -0.059168 0.186466 8 H -0.005374 -0.009898 0.003225 0.001342 -0.033185 -0.035717 9 H -0.026936 0.005826 -0.000486 0.002166 0.041198 -0.046934 10 H 0.020977 -0.001540 0.000109 -0.001470 -0.019800 -0.033293 11 H -0.052816 -0.026452 0.026551 -0.009280 -0.069574 0.430446 12 O -0.054192 0.017293 -0.054192 0.071231 0.320733 0.071231 13 H 0.026551 -0.026452 -0.052816 0.430446 -0.069574 -0.009280 14 C 0.038630 -0.113306 -0.018086 0.186466 -0.059168 -0.092275 15 H 0.003225 -0.009898 -0.005374 -0.035717 -0.033185 0.001342 16 H 0.000109 -0.001540 0.020977 -0.033293 -0.019800 -0.001470 17 H -0.000486 0.005826 -0.026936 -0.046934 0.041198 0.002166 18 H 0.004870 -0.068890 0.462965 -0.080631 0.012467 0.002610 19 H 0.012724 -0.011673 0.404393 -0.047744 0.009700 -0.000611 20 H -0.072140 0.463407 -0.072140 -0.010539 0.028480 -0.010539 21 H -0.029977 0.416019 -0.029977 0.003242 -0.004889 0.003242 22 H 0.462965 -0.068890 0.004870 0.002610 0.012467 -0.080631 23 H 0.404393 -0.011673 0.012724 -0.000611 0.009700 -0.047744 7 8 9 10 11 12 1 C -0.018086 -0.005374 -0.026936 0.020977 -0.052816 -0.054192 2 C -0.113306 -0.009898 0.005826 -0.001540 -0.026452 0.017293 3 C 0.038630 0.003225 -0.000486 0.000109 0.026551 -0.054192 4 C -0.092275 0.001342 0.002166 -0.001470 -0.009280 0.071231 5 C -0.059168 -0.033185 0.041198 -0.019800 -0.069574 0.320733 6 C 0.186466 -0.035717 -0.046934 -0.033293 0.430446 0.071231 7 C 5.389844 0.455902 0.390371 0.419831 0.005041 -0.035268 8 H 0.455902 0.540817 -0.032828 -0.027518 0.007485 -0.004161 9 H 0.390371 -0.032828 0.582835 -0.028182 -0.006907 0.000503 10 H 0.419831 -0.027518 -0.028182 0.544534 -0.006412 -0.003087 11 H 0.005041 0.007485 -0.006907 -0.006412 0.620609 -0.001932 12 O -0.035268 -0.004161 0.000503 -0.003087 -0.001932 8.180314 13 H 0.000264 -0.000021 -0.000013 0.000067 -0.002185 -0.001932 14 C -0.007042 -0.000399 0.000608 -0.000833 0.000264 -0.035268 15 H -0.000399 0.000000 -0.000000 0.000005 -0.000021 -0.004161 16 H -0.000833 0.000005 -0.000001 0.000005 0.000067 -0.003087 17 H 0.000608 -0.000000 -0.000001 -0.000001 -0.000013 0.000503 18 H 0.004118 -0.000055 0.000005 0.000009 -0.000476 -0.000122 19 H -0.000425 -0.000004 -0.000001 -0.000003 -0.000128 -0.000763 20 H 0.004328 0.000006 0.000041 -0.000003 0.000721 -0.000635 21 H -0.001528 0.000028 -0.000034 0.000017 0.000063 0.000114 22 H 0.000683 0.003597 0.000159 -0.000328 0.008017 -0.000122 23 H -0.016408 -0.000230 0.004422 -0.000151 -0.008305 -0.000763 13 14 15 16 17 18 1 C 0.026551 0.038630 0.003225 0.000109 -0.000486 0.004870 2 C -0.026452 -0.113306 -0.009898 -0.001540 0.005826 -0.068890 3 C -0.052816 -0.018086 -0.005374 0.020977 -0.026936 0.462965 4 C 0.430446 0.186466 -0.035717 -0.033293 -0.046934 -0.080631 5 C -0.069574 -0.059168 -0.033185 -0.019800 0.041198 0.012467 6 C -0.009280 -0.092275 0.001342 -0.001470 0.002166 0.002610 7 C 0.000264 -0.007042 -0.000399 -0.000833 0.000608 0.004118 8 H -0.000021 -0.000399 0.000000 0.000005 -0.000000 -0.000055 9 H -0.000013 0.000608 -0.000000 -0.000001 -0.000001 0.000005 10 H 0.000067 -0.000833 0.000005 0.000005 -0.000001 0.000009 11 H -0.002185 0.000264 -0.000021 0.000067 -0.000013 -0.000476 12 O -0.001932 -0.035268 -0.004161 -0.003087 0.000503 -0.000122 13 H 0.620609 0.005041 0.007485 -0.006412 -0.006907 0.008017 14 C 0.005041 5.389844 0.455902 0.419831 0.390371 0.000683 15 H 0.007485 0.455902 0.540817 -0.027518 -0.032828 0.003597 16 H -0.006412 0.419831 -0.027518 0.544534 -0.028182 -0.000328 17 H -0.006907 0.390371 -0.032828 -0.028182 0.582835 0.000159 18 H 0.008017 0.000683 0.003597 -0.000328 0.000159 0.578755 19 H -0.008305 -0.016408 -0.000230 -0.000151 0.004422 -0.039086 20 H 0.000721 0.004328 0.000006 -0.000003 0.000041 0.007577 21 H 0.000063 -0.001528 0.000028 0.000017 -0.000034 -0.006683 22 H -0.000476 0.004118 -0.000055 0.000009 0.000005 0.000486 23 H -0.000128 -0.000425 -0.000004 -0.000003 -0.000001 -0.000038 19 20 21 22 23 1 C 0.012724 -0.072140 -0.029977 0.462965 0.404393 2 C -0.011673 0.463407 0.416019 -0.068890 -0.011673 3 C 0.404393 -0.072140 -0.029977 0.004870 0.012724 4 C -0.047744 -0.010539 0.003242 0.002610 -0.000611 5 C 0.009700 0.028480 -0.004889 0.012467 0.009700 6 C -0.000611 -0.010539 0.003242 -0.080631 -0.047744 7 C -0.000425 0.004328 -0.001528 0.000683 -0.016408 8 H -0.000004 0.000006 0.000028 0.003597 -0.000230 9 H -0.000001 0.000041 -0.000034 0.000159 0.004422 10 H -0.000003 -0.000003 0.000017 -0.000328 -0.000151 11 H -0.000128 0.000721 0.000063 0.008017 -0.008305 12 O -0.000763 -0.000635 0.000114 -0.000122 -0.000763 13 H -0.008305 0.000721 0.000063 -0.000476 -0.000128 14 C -0.016408 0.004328 -0.001528 0.004118 -0.000425 15 H -0.000230 0.000006 0.000028 -0.000055 -0.000004 16 H -0.000151 -0.000003 0.000017 0.000009 -0.000003 17 H 0.004422 0.000041 -0.000034 0.000005 -0.000001 18 H -0.039086 0.007577 -0.006683 0.000486 -0.000038 19 H 0.599758 -0.006777 -0.004609 -0.000038 -0.000488 20 H -0.006777 0.595014 -0.039783 0.007577 -0.006777 21 H -0.004609 -0.039783 0.594526 -0.006683 -0.004609 22 H -0.000038 0.007577 -0.006683 0.578755 -0.039086 23 H -0.000488 -0.006777 -0.004609 -0.039086 0.599758 Mulliken charges: 1 1 C -0.227468 2 C -0.341052 3 C -0.227468 4 C 0.228909 5 C 0.303201 6 C 0.228909 7 C -0.551345 8 H 0.136984 9 H 0.114186 10 H 0.137066 11 H 0.085237 12 O -0.462234 13 H 0.085237 14 C -0.551345 15 H 0.136984 16 H 0.137066 17 H 0.114186 18 H 0.109993 19 H 0.106448 20 H 0.107091 21 H 0.112976 22 H 0.109993 23 H 0.106448 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011027 2 C -0.120986 3 C -0.011027 4 C 0.314146 5 C 0.303201 6 C 0.314146 7 C -0.163109 12 O -0.462234 14 C -0.163109 APT charges: 1 1 C 0.110573 2 C 0.095422 3 C 0.110573 4 C -0.044011 5 C 0.704468 6 C -0.044011 7 C 0.055933 8 H -0.005873 9 H -0.023183 10 H -0.008829 11 H -0.034706 12 O -0.656146 13 H -0.034706 14 C 0.055933 15 H -0.005873 16 H -0.008829 17 H -0.023183 18 H -0.032283 19 H -0.043531 20 H -0.043295 21 H -0.048627 22 H -0.032283 23 H -0.043531 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034759 2 C 0.003500 3 C 0.034759 4 C -0.078717 5 C 0.704468 6 C -0.078717 7 C 0.018048 12 O -0.656146 14 C 0.018048 Electronic spatial extent (au): = 1286.9488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1016 Y= 3.0563 Z= -0.0000 Tot= 3.0580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7287 YY= -63.7725 ZZ= -56.1305 XY= -0.9973 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8152 YY= -5.2286 ZZ= 2.4134 XY= -0.9973 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8595 YYY= 10.6565 ZZZ= 0.0000 XYY= 1.9984 XXY= -2.4488 XXZ= 0.0000 XZZ= -1.5030 YZZ= -0.1634 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -223.1009 YYYY= -609.5840 ZZZZ= -986.0078 XXXY= -93.9734 XXXZ= -0.0000 YYYX= -100.1592 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -128.7564 XXZZ= -202.7951 YYZZ= -255.0172 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -32.8416 N-N= 4.783661259717D+02 E-N=-1.860184431193D+03 KE= 3.868776669777D+02 Symmetry A' KE= 2.613277298628D+02 Symmetry A" KE= 1.255499371149D+02 Exact polarizability: 81.136 6.599 98.762 -0.000 -0.000 105.634 Approx polarizability: 124.857 0.639 145.572 -0.000 -0.000 130.483 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.4330 0.0009 0.0011 0.0012 2.3137 11.5097 Low frequencies --- 76.8750 127.1761 192.6666 Diagonal vibrational polarizability: 11.7859519 3.1627951 5.5374604 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 -- 76.8744 127.1761 192.6666 Red. masses -- 5.0042 2.1729 1.1372 Frc consts -- 0.0174 0.0207 0.0249 IR Inten -- 2.3555 0.0218 0.1880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.01 0.14 -0.12 -0.04 -0.01 -0.00 0.00 2 6 0.10 -0.07 -0.00 0.00 -0.00 0.04 -0.01 -0.00 0.00 3 6 0.00 -0.06 -0.01 -0.14 0.12 -0.04 -0.01 -0.00 -0.00 4 6 -0.07 0.02 0.02 -0.03 -0.01 -0.00 -0.02 0.01 -0.01 5 6 0.07 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.03 0.00 6 6 -0.07 0.02 -0.02 0.03 0.01 -0.00 -0.02 0.01 0.01 7 6 -0.23 0.07 0.01 -0.11 0.04 0.02 0.02 -0.04 -0.03 8 1 -0.27 0.02 0.12 -0.19 -0.08 0.05 -0.16 -0.31 -0.28 9 1 -0.28 0.10 -0.02 -0.05 0.07 -0.00 0.42 -0.06 0.01 10 1 -0.27 0.11 -0.04 -0.20 0.16 0.01 -0.19 0.22 0.16 11 1 -0.03 0.07 -0.13 0.11 0.13 -0.03 -0.01 0.02 0.05 12 8 0.40 0.00 -0.00 0.00 -0.00 0.02 0.04 0.03 0.00 13 1 -0.03 0.07 0.13 -0.11 -0.13 -0.03 -0.01 0.02 -0.05 14 6 -0.23 0.07 -0.01 0.11 -0.04 0.02 0.02 -0.04 0.03 15 1 -0.27 0.02 -0.12 0.19 0.08 0.05 -0.16 -0.31 0.28 16 1 -0.27 0.11 0.04 0.20 -0.16 0.01 -0.19 0.22 -0.16 17 1 -0.28 0.10 0.02 0.05 -0.07 -0.00 0.42 -0.06 -0.01 18 1 -0.04 -0.12 -0.06 -0.10 0.22 -0.25 -0.01 -0.01 0.00 19 1 0.01 -0.04 -0.00 -0.34 0.21 0.03 0.00 0.00 -0.00 20 1 0.17 0.03 -0.00 -0.00 -0.00 0.22 -0.01 -0.00 0.00 21 1 0.17 -0.16 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 22 1 -0.04 -0.12 0.06 0.10 -0.22 -0.25 -0.01 -0.01 -0.00 23 1 0.01 -0.04 0.00 0.34 -0.21 0.03 0.00 0.00 0.00 4 5 6 A" A' A' Frequencies -- 200.8635 236.8475 275.6088 Red. masses -- 1.0304 2.2821 2.3529 Frc consts -- 0.0245 0.0754 0.1053 IR Inten -- 0.0376 0.6346 0.3220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.01 0.00 0.02 -0.08 -0.05 -0.01 2 6 -0.00 -0.00 -0.01 0.08 -0.02 -0.00 0.10 -0.06 -0.00 3 6 0.02 -0.02 0.01 -0.01 0.00 -0.02 -0.08 -0.05 0.01 4 6 0.01 -0.00 0.00 -0.06 0.05 -0.02 -0.11 -0.00 -0.01 5 6 0.00 0.00 0.00 -0.06 0.12 0.00 -0.11 -0.01 0.00 6 6 -0.01 0.00 0.00 -0.06 0.05 0.02 -0.11 -0.00 0.01 7 6 -0.00 -0.01 -0.01 0.02 -0.13 -0.10 0.12 0.08 0.07 8 1 -0.19 -0.30 -0.23 0.14 0.05 -0.14 0.21 0.21 -0.00 9 1 0.40 -0.00 0.01 -0.18 -0.30 -0.00 0.18 0.16 0.02 10 1 -0.22 0.26 0.18 0.17 -0.32 -0.30 0.20 -0.02 0.27 11 1 -0.01 0.00 0.00 -0.05 0.06 0.12 -0.12 -0.02 0.07 12 8 0.00 0.00 0.01 0.05 0.12 0.00 0.05 -0.01 0.00 13 1 0.01 -0.00 0.00 -0.05 0.06 -0.12 -0.12 -0.02 -0.07 14 6 0.00 0.01 -0.01 0.02 -0.13 0.10 0.12 0.08 -0.07 15 1 0.19 0.30 -0.23 0.14 0.05 0.14 0.21 0.21 0.00 16 1 0.22 -0.26 0.18 0.17 -0.32 0.30 0.20 -0.02 -0.27 17 1 -0.40 0.00 0.01 -0.18 -0.30 0.00 0.18 0.16 -0.02 18 1 0.01 -0.03 0.04 -0.05 -0.06 -0.05 -0.13 -0.13 -0.06 19 1 0.05 -0.03 -0.00 0.01 0.03 -0.01 -0.07 -0.03 0.02 20 1 -0.00 -0.00 -0.03 0.16 0.09 -0.00 0.26 0.15 0.00 21 1 -0.00 0.00 0.00 0.15 -0.12 -0.00 0.26 -0.27 -0.00 22 1 -0.01 0.03 0.04 -0.05 -0.06 0.05 -0.13 -0.13 0.06 23 1 -0.05 0.03 -0.00 0.01 0.03 0.01 -0.07 -0.03 -0.02 7 8 9 A' A" A" Frequencies -- 308.1412 316.5885 365.4910 Red. masses -- 1.8786 3.4054 2.8961 Frc consts -- 0.1051 0.2011 0.2279 IR Inten -- 0.1931 7.4254 0.6466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.06 0.05 0.06 -0.00 -0.11 -0.13 -0.10 2 6 0.14 0.03 0.00 0.00 0.00 -0.05 -0.00 0.00 -0.01 3 6 -0.07 0.09 -0.06 -0.05 -0.06 -0.00 0.11 0.13 -0.10 4 6 0.03 -0.03 0.03 -0.03 -0.07 0.01 0.19 0.01 0.00 5 6 0.08 -0.06 -0.00 0.00 -0.00 0.06 0.00 -0.00 0.04 6 6 0.03 -0.03 -0.03 0.03 0.07 0.01 -0.19 -0.01 0.00 7 6 -0.02 -0.02 -0.02 -0.04 -0.13 -0.14 0.05 -0.02 0.00 8 1 -0.06 -0.09 -0.03 -0.05 -0.14 -0.20 0.13 0.09 -0.16 9 1 0.02 -0.02 -0.02 -0.13 -0.33 -0.01 0.14 -0.03 0.02 10 1 -0.07 0.04 -0.03 -0.03 -0.15 -0.38 0.13 -0.12 0.14 11 1 -0.03 -0.11 -0.10 0.04 0.09 0.04 -0.20 -0.03 0.05 12 8 -0.05 -0.06 -0.00 -0.00 -0.00 0.29 -0.00 -0.00 0.13 13 1 -0.03 -0.11 0.10 -0.04 -0.09 0.04 0.20 0.03 0.05 14 6 -0.02 -0.02 0.02 0.04 0.13 -0.14 -0.05 0.02 0.00 15 1 -0.06 -0.09 0.03 0.05 0.14 -0.20 -0.13 -0.09 -0.16 16 1 -0.07 0.04 0.03 0.03 0.15 -0.38 -0.13 0.12 0.14 17 1 0.02 -0.02 0.02 0.13 0.33 -0.01 -0.14 0.03 0.02 18 1 -0.03 0.18 -0.32 -0.05 -0.06 -0.01 0.20 0.30 -0.24 19 1 -0.31 0.18 0.02 -0.07 -0.10 -0.03 -0.12 0.20 -0.04 20 1 0.32 0.26 0.00 0.00 0.00 -0.05 -0.00 -0.00 -0.02 21 1 0.31 -0.19 0.00 0.00 -0.00 -0.13 -0.00 0.00 0.17 22 1 -0.03 0.18 0.32 0.05 0.06 -0.01 -0.20 -0.30 -0.24 23 1 -0.31 0.18 -0.02 0.07 0.10 -0.03 0.12 -0.20 -0.04 10 11 12 A" A' A' Frequencies -- 403.1699 417.6401 537.4387 Red. masses -- 3.5597 3.3917 2.3522 Frc consts -- 0.3409 0.3486 0.4003 IR Inten -- 3.4695 0.7284 0.2016 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.14 0.00 0.01 0.14 0.01 0.05 -0.06 2 6 0.00 0.00 0.22 -0.04 -0.16 0.00 0.05 0.21 -0.00 3 6 -0.03 0.02 0.14 0.00 0.01 -0.14 0.01 0.05 0.06 4 6 0.00 -0.08 -0.12 0.04 -0.01 -0.15 -0.01 -0.03 -0.07 5 6 -0.00 -0.00 -0.09 0.03 0.11 -0.00 -0.06 -0.02 0.00 6 6 -0.00 0.08 -0.12 0.04 -0.01 0.15 -0.01 -0.03 0.07 7 6 0.09 0.13 -0.14 -0.01 -0.05 0.18 -0.03 -0.08 0.12 8 1 0.14 0.21 -0.21 -0.03 -0.07 0.25 -0.06 -0.13 0.17 9 1 0.15 0.17 -0.17 -0.05 -0.02 0.16 -0.06 -0.10 0.13 10 1 0.15 0.06 -0.01 -0.04 -0.02 0.16 -0.06 -0.04 0.06 11 1 0.02 0.11 -0.15 0.04 -0.00 0.21 -0.02 -0.05 0.15 12 8 -0.00 -0.00 0.08 -0.00 0.12 0.00 0.02 -0.03 -0.00 13 1 -0.02 -0.11 -0.15 0.04 -0.00 -0.21 -0.02 -0.05 -0.15 14 6 -0.09 -0.13 -0.14 -0.01 -0.05 -0.18 -0.03 -0.08 -0.12 15 1 -0.14 -0.21 -0.21 -0.03 -0.07 -0.25 -0.06 -0.13 -0.17 16 1 -0.15 -0.06 -0.01 -0.04 -0.02 -0.16 -0.06 -0.04 -0.06 17 1 -0.15 -0.17 -0.17 -0.05 -0.02 -0.16 -0.06 -0.10 -0.13 18 1 0.00 0.07 0.15 0.04 0.09 -0.33 -0.00 0.00 0.32 19 1 0.03 0.12 0.21 -0.12 0.20 0.00 0.22 -0.09 -0.04 20 1 0.00 0.00 0.29 -0.11 -0.25 0.00 0.23 0.45 -0.00 21 1 0.00 -0.00 0.14 -0.13 -0.03 0.00 0.25 -0.06 -0.00 22 1 -0.00 -0.07 0.15 0.04 0.09 0.33 -0.00 0.00 -0.32 23 1 -0.03 -0.12 0.21 -0.12 0.20 -0.00 0.22 -0.09 0.04 13 14 15 A" A' A' Frequencies -- 591.6590 675.9915 759.8168 Red. masses -- 3.1209 2.9929 2.4811 Frc consts -- 0.6437 0.8058 0.8439 IR Inten -- 1.2789 1.2019 4.2600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.04 -0.12 -0.07 -0.04 0.01 0.03 0.07 2 6 0.00 0.00 0.00 -0.07 -0.03 -0.00 -0.00 -0.02 -0.00 3 6 0.05 0.07 -0.04 -0.12 -0.07 0.04 0.01 0.03 -0.07 4 6 -0.11 0.18 -0.11 0.04 -0.04 0.02 -0.08 0.12 -0.08 5 6 0.00 0.00 -0.06 0.27 0.13 -0.00 0.20 -0.09 0.00 6 6 0.11 -0.18 -0.11 0.04 -0.04 -0.02 -0.08 0.12 0.08 7 6 0.00 -0.03 0.02 0.01 -0.00 -0.00 -0.02 0.02 0.02 8 1 -0.05 -0.08 0.31 -0.02 -0.03 0.09 0.05 0.08 -0.29 9 1 -0.05 0.24 -0.16 0.01 0.10 -0.07 0.09 -0.24 0.21 10 1 -0.07 0.07 0.13 -0.03 0.05 0.04 0.08 -0.10 -0.04 11 1 0.09 -0.21 -0.10 -0.07 -0.21 -0.14 -0.14 0.00 -0.16 12 8 0.00 -0.00 0.20 -0.06 0.15 -0.00 -0.04 -0.11 -0.00 13 1 -0.09 0.21 -0.10 -0.07 -0.21 0.14 -0.14 0.00 0.16 14 6 -0.00 0.03 0.02 0.01 -0.00 0.00 -0.02 0.02 -0.02 15 1 0.05 0.08 0.31 -0.02 -0.03 -0.09 0.05 0.08 0.29 16 1 0.07 -0.07 0.13 -0.03 0.05 -0.04 0.08 -0.10 0.04 17 1 0.05 -0.24 -0.16 0.01 0.10 0.07 0.09 -0.24 -0.21 18 1 -0.05 -0.11 0.11 -0.14 -0.14 0.27 -0.11 -0.19 0.09 19 1 0.30 0.07 -0.05 0.13 -0.15 -0.03 0.33 0.05 -0.08 20 1 0.00 0.00 -0.00 0.19 0.31 0.00 -0.03 -0.06 -0.00 21 1 0.00 -0.00 0.12 0.20 -0.39 -0.00 -0.04 0.03 0.00 22 1 0.05 0.11 0.11 -0.14 -0.14 -0.27 -0.11 -0.19 -0.09 23 1 -0.30 -0.07 -0.05 0.13 -0.15 0.03 0.33 0.05 0.08 16 17 18 A' A" A" Frequencies -- 837.0486 852.3470 865.9756 Red. masses -- 2.1044 1.9452 1.5505 Frc consts -- 0.8687 0.8326 0.6851 IR Inten -- 0.1019 0.2744 10.3280 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.07 0.12 0.01 0.03 0.00 -0.11 -0.06 2 6 0.10 0.14 0.00 0.00 0.00 -0.06 -0.00 0.00 -0.01 3 6 0.05 -0.01 -0.07 -0.12 -0.01 0.03 -0.00 0.11 -0.06 4 6 -0.09 -0.07 0.07 0.10 0.02 -0.05 -0.01 -0.02 0.04 5 6 0.07 0.05 -0.00 -0.00 0.00 -0.07 0.00 -0.00 0.10 6 6 -0.09 -0.07 -0.07 -0.10 -0.02 -0.05 0.01 0.02 0.04 7 6 -0.03 -0.05 0.02 -0.05 -0.06 0.05 0.00 0.04 -0.02 8 1 0.07 0.09 0.00 0.10 0.14 -0.10 0.00 0.03 -0.15 9 1 0.08 0.13 -0.10 0.12 0.03 0.00 0.01 -0.11 0.08 10 1 0.05 -0.15 0.32 0.10 -0.23 0.35 0.03 0.01 -0.14 11 1 -0.10 -0.09 -0.15 -0.00 0.12 -0.11 0.11 0.15 -0.00 12 8 -0.02 0.06 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.03 13 1 -0.10 -0.09 0.15 0.00 -0.12 -0.11 -0.11 -0.15 -0.00 14 6 -0.03 -0.05 -0.02 0.05 0.06 0.05 -0.00 -0.04 -0.02 15 1 0.07 0.09 -0.00 -0.10 -0.14 -0.10 -0.00 -0.03 -0.15 16 1 0.05 -0.15 -0.32 -0.10 0.23 0.35 -0.03 -0.01 -0.14 17 1 0.08 0.13 0.10 -0.12 -0.03 0.00 -0.01 0.11 0.08 18 1 -0.01 -0.10 -0.11 -0.13 -0.06 0.25 -0.08 -0.07 0.36 19 1 -0.01 -0.13 -0.15 0.10 -0.13 -0.07 0.38 -0.09 -0.21 20 1 -0.16 -0.21 -0.00 0.00 0.00 0.17 -0.00 -0.00 0.24 21 1 -0.17 0.50 0.00 -0.00 0.00 -0.34 -0.00 0.00 0.15 22 1 -0.01 -0.10 0.11 0.13 0.06 0.25 0.08 0.07 0.36 23 1 -0.01 -0.13 0.15 -0.10 0.13 -0.07 -0.38 0.09 -0.21 19 20 21 A' A' A" Frequencies -- 907.8804 959.5726 982.3415 Red. masses -- 2.6553 1.2850 2.9139 Frc consts -- 1.2895 0.6971 1.6567 IR Inten -- 0.1521 9.2434 18.9966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.22 -0.05 -0.00 -0.00 0.05 0.00 0.05 2 6 -0.09 0.09 0.00 0.10 0.02 -0.00 -0.00 -0.00 -0.09 3 6 -0.01 -0.04 -0.22 -0.05 -0.00 0.00 -0.05 -0.00 0.05 4 6 0.04 -0.02 -0.04 0.00 0.02 -0.02 0.05 0.13 0.09 5 6 -0.08 -0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.22 6 6 0.04 -0.02 0.04 0.00 0.02 0.02 -0.05 -0.13 0.09 7 6 0.02 0.04 -0.08 0.06 0.02 -0.01 -0.01 0.03 -0.16 8 1 -0.01 0.02 0.05 -0.09 -0.18 0.19 0.03 0.12 0.02 9 1 -0.02 0.15 -0.16 -0.14 -0.00 -0.01 0.00 0.34 -0.37 10 1 -0.03 0.10 -0.05 -0.10 0.21 -0.25 -0.03 0.07 0.08 11 1 0.07 0.02 0.16 -0.14 -0.20 0.16 -0.10 -0.21 0.14 12 8 0.02 -0.03 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.03 13 1 0.07 0.02 -0.16 -0.14 -0.20 -0.16 0.10 0.21 0.14 14 6 0.02 0.04 0.08 0.06 0.02 0.01 0.01 -0.03 -0.16 15 1 -0.01 0.02 -0.05 -0.09 -0.18 -0.19 -0.03 -0.12 0.02 16 1 -0.03 0.10 0.05 -0.10 0.21 0.25 0.03 -0.07 0.08 17 1 -0.02 0.15 0.16 -0.14 -0.00 0.01 -0.00 -0.34 -0.37 18 1 -0.00 -0.07 0.06 -0.18 -0.21 -0.04 -0.03 0.04 0.05 19 1 0.15 -0.25 -0.38 0.04 -0.04 -0.03 -0.06 -0.01 0.04 20 1 0.11 0.35 0.00 -0.13 -0.27 -0.00 0.00 0.00 -0.07 21 1 0.11 -0.18 0.00 -0.13 0.32 -0.00 0.00 -0.00 -0.29 22 1 -0.00 -0.07 -0.06 -0.18 -0.21 0.04 0.03 -0.04 0.05 23 1 0.15 -0.25 0.38 0.04 -0.04 0.03 0.06 0.01 0.04 22 23 24 A' A" A" Frequencies -- 989.3042 1007.3765 1059.5188 Red. masses -- 1.6078 1.3716 1.4912 Frc consts -- 0.9271 0.8201 0.9863 IR Inten -- 2.2047 6.3755 1.4738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 -0.00 -0.02 0.02 -0.00 0.00 0.05 -0.08 2 6 0.01 0.11 -0.00 -0.00 -0.00 0.02 -0.00 0.00 0.13 3 6 -0.04 -0.11 0.00 0.02 -0.02 -0.00 -0.00 -0.05 -0.08 4 6 0.04 0.03 0.01 -0.05 0.05 -0.01 0.01 -0.02 0.02 5 6 0.01 0.01 0.00 0.00 -0.00 0.11 0.00 0.00 0.01 6 6 0.04 0.03 -0.01 0.05 -0.05 -0.01 -0.01 0.02 0.02 7 6 0.00 0.04 0.06 -0.06 0.02 0.01 -0.03 -0.05 -0.04 8 1 -0.02 -0.02 -0.17 0.06 0.16 -0.31 0.05 0.08 0.08 9 1 0.01 -0.26 0.26 0.13 -0.12 0.11 0.04 0.18 -0.18 10 1 0.05 -0.02 -0.18 0.11 -0.17 0.08 -0.01 -0.06 0.23 11 1 0.14 0.17 -0.11 0.09 0.01 -0.38 0.07 0.15 0.17 12 8 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 13 1 0.14 0.17 0.11 -0.09 -0.01 -0.38 -0.07 -0.15 0.17 14 6 0.00 0.04 -0.06 0.06 -0.02 0.01 0.03 0.05 -0.04 15 1 -0.02 -0.02 0.17 -0.06 -0.16 -0.31 -0.05 -0.08 0.08 16 1 0.05 -0.02 0.18 -0.11 0.17 0.08 0.01 0.06 0.23 17 1 0.01 -0.26 -0.26 -0.13 0.12 0.11 -0.04 -0.18 -0.18 18 1 0.02 0.01 -0.15 -0.06 -0.13 -0.20 -0.12 -0.23 -0.15 19 1 -0.33 -0.25 -0.09 -0.02 0.12 0.10 -0.03 -0.15 -0.14 20 1 -0.03 0.06 -0.00 0.00 0.00 -0.22 0.00 0.00 0.12 21 1 -0.01 0.12 -0.00 0.00 -0.00 0.13 0.00 -0.00 0.54 22 1 0.02 0.01 0.15 0.06 0.13 -0.20 0.12 0.23 -0.15 23 1 -0.33 -0.25 0.09 0.02 -0.12 0.10 0.03 0.15 -0.14 25 26 27 A" A' A" Frequencies -- 1081.6977 1122.8361 1141.5672 Red. masses -- 1.4460 2.7039 1.4868 Frc consts -- 0.9968 2.0085 1.1416 IR Inten -- 3.9016 1.0341 3.7704 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.06 -0.03 0.08 0.07 0.05 0.04 -0.04 2 6 0.00 -0.00 0.10 -0.01 -0.10 -0.00 -0.00 -0.00 0.07 3 6 -0.04 -0.07 -0.06 -0.03 0.08 -0.07 -0.05 -0.04 -0.04 4 6 0.03 0.03 -0.03 0.06 0.05 0.18 0.09 0.04 -0.03 5 6 -0.00 -0.00 0.06 -0.13 0.00 0.00 -0.00 0.00 0.03 6 6 -0.03 -0.03 -0.03 0.06 0.05 -0.18 -0.09 -0.04 -0.03 7 6 0.02 0.02 0.02 0.02 -0.04 0.09 0.04 0.03 0.02 8 1 -0.04 -0.08 -0.00 -0.04 -0.13 0.09 -0.06 -0.12 0.03 9 1 -0.04 -0.08 0.08 -0.02 -0.15 0.17 -0.10 -0.08 0.08 10 1 -0.01 0.05 -0.13 0.02 -0.03 -0.02 -0.03 0.10 -0.18 11 1 -0.23 -0.35 -0.24 0.01 -0.03 -0.43 0.02 0.12 0.18 12 8 0.00 0.00 -0.00 0.02 0.02 0.00 0.00 0.00 -0.00 13 1 0.23 0.35 -0.24 0.01 -0.03 0.43 -0.02 -0.12 0.18 14 6 -0.02 -0.02 0.02 0.02 -0.04 -0.09 -0.04 -0.03 0.02 15 1 0.04 0.08 -0.00 -0.04 -0.13 -0.09 0.06 0.12 0.03 16 1 0.01 -0.05 -0.13 0.02 -0.03 0.02 0.03 -0.10 -0.18 17 1 0.04 0.08 0.08 -0.02 -0.15 -0.17 0.10 0.08 0.08 18 1 0.07 0.09 0.06 -0.15 -0.15 0.17 -0.18 -0.27 -0.14 19 1 -0.09 -0.17 -0.13 0.20 -0.07 -0.18 0.25 0.31 0.19 20 1 -0.00 -0.00 0.52 0.00 -0.09 0.00 -0.00 -0.00 -0.12 21 1 0.00 -0.00 0.00 -0.02 -0.09 -0.00 0.00 -0.00 -0.21 22 1 -0.07 -0.09 0.06 -0.15 -0.15 -0.17 0.18 0.27 -0.14 23 1 0.09 0.17 -0.13 0.20 -0.07 0.18 -0.25 -0.31 0.19 28 29 30 A' A" A' Frequencies -- 1142.5567 1146.5191 1175.8431 Red. masses -- 2.0714 2.3285 2.3464 Frc consts -- 1.5932 1.8034 1.9114 IR Inten -- 2.1836 27.4798 0.0821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 -0.02 0.01 -0.02 -0.13 0.01 -0.02 2 6 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.11 -0.00 0.00 3 6 -0.02 -0.04 0.01 0.02 -0.01 -0.02 -0.13 0.01 0.02 4 6 -0.01 0.16 0.04 -0.02 -0.12 -0.09 0.15 0.01 -0.06 5 6 0.07 -0.02 0.00 0.00 0.00 0.22 -0.06 -0.01 0.00 6 6 -0.01 0.16 -0.04 0.02 0.12 -0.09 0.15 0.01 0.06 7 6 0.03 -0.11 -0.00 0.03 -0.10 0.01 -0.09 -0.02 -0.03 8 1 0.03 -0.07 0.35 0.02 -0.09 0.30 0.10 0.25 -0.16 9 1 -0.04 0.19 -0.20 -0.04 0.14 -0.16 0.19 0.09 -0.09 10 1 -0.08 0.03 0.23 -0.06 0.01 0.18 0.06 -0.19 0.24 11 1 0.12 0.36 0.10 0.03 0.13 -0.26 0.19 0.08 0.06 12 8 -0.01 -0.07 -0.00 -0.00 0.00 -0.05 0.01 -0.01 -0.00 13 1 0.12 0.36 -0.10 -0.03 -0.13 -0.26 0.19 0.08 -0.06 14 6 0.03 -0.11 0.00 -0.03 0.10 0.01 -0.09 -0.02 0.03 15 1 0.03 -0.07 -0.35 -0.02 0.09 0.30 0.10 0.25 0.16 16 1 -0.08 0.03 -0.23 0.06 -0.01 0.18 0.06 -0.19 -0.24 17 1 -0.04 0.19 0.20 0.04 -0.14 -0.16 0.19 0.09 0.09 18 1 -0.04 -0.05 -0.09 0.13 0.16 0.06 -0.19 -0.11 0.12 19 1 -0.13 -0.05 0.01 0.17 0.23 0.14 0.10 -0.01 -0.01 20 1 -0.00 0.05 -0.00 -0.00 -0.00 0.06 -0.08 -0.26 0.00 21 1 0.01 -0.03 -0.00 0.00 -0.00 -0.22 -0.08 0.24 -0.00 22 1 -0.04 -0.05 0.09 -0.13 -0.16 0.06 -0.19 -0.11 -0.12 23 1 -0.13 -0.05 -0.01 -0.17 -0.23 0.14 0.10 -0.01 0.01 31 32 33 A" A' A" Frequencies -- 1247.3732 1270.5791 1316.9175 Red. masses -- 1.3581 1.4091 1.2740 Frc consts -- 1.2450 1.3402 1.3017 IR Inten -- 2.4438 0.0040 1.0728 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.05 -0.03 0.06 0.01 -0.04 0.04 0.01 2 6 0.00 -0.00 -0.04 0.08 -0.08 0.00 -0.00 -0.00 -0.00 3 6 -0.04 0.04 0.05 -0.03 0.06 -0.01 0.04 -0.04 0.01 4 6 0.06 0.00 -0.02 -0.05 -0.04 0.01 0.02 0.08 -0.01 5 6 0.00 -0.00 0.03 0.06 0.01 -0.00 0.00 0.00 0.02 6 6 -0.06 -0.00 -0.02 -0.05 -0.04 -0.01 -0.02 -0.08 -0.01 7 6 0.06 -0.01 0.01 0.02 0.01 0.00 0.03 0.01 0.00 8 1 -0.04 -0.13 0.12 -0.02 -0.04 -0.01 -0.03 -0.07 0.00 9 1 -0.11 -0.00 -0.01 -0.05 -0.02 0.02 -0.05 0.01 -0.01 10 1 -0.04 0.11 -0.09 -0.01 0.04 -0.06 0.00 0.04 -0.08 11 1 -0.03 0.05 -0.30 0.16 0.29 0.18 0.33 0.46 -0.08 12 8 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 13 1 0.03 -0.05 -0.30 0.16 0.29 -0.18 -0.33 -0.46 -0.08 14 6 -0.06 0.01 0.01 0.02 0.01 -0.00 -0.03 -0.01 0.00 15 1 0.04 0.13 0.12 -0.02 -0.04 0.01 0.03 0.07 0.00 16 1 0.04 -0.11 -0.09 -0.01 0.04 0.06 -0.00 -0.04 -0.08 17 1 0.11 0.00 -0.01 -0.05 -0.02 -0.02 0.05 -0.01 -0.01 18 1 -0.14 -0.11 -0.00 0.12 0.28 0.31 0.15 0.15 -0.03 19 1 -0.13 -0.19 -0.11 -0.07 -0.25 -0.22 -0.16 -0.15 -0.06 20 1 -0.00 -0.00 -0.44 -0.02 -0.21 0.00 0.00 -0.00 0.26 21 1 -0.00 0.00 0.50 -0.03 0.06 -0.00 0.00 -0.00 -0.14 22 1 0.14 0.11 -0.00 0.12 0.28 -0.31 -0.15 -0.15 -0.03 23 1 0.13 0.19 -0.11 -0.07 -0.25 0.22 0.16 0.15 -0.06 34 35 36 A' A" A' Frequencies -- 1324.5528 1344.3973 1348.1002 Red. masses -- 1.2462 1.3624 1.3273 Frc consts -- 1.2882 1.4508 1.4212 IR Inten -- 0.2291 3.4556 6.6516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 0.05 0.06 -0.00 0.03 0.05 -0.02 2 6 0.01 0.04 0.00 -0.00 -0.00 -0.05 -0.05 -0.01 0.00 3 6 -0.04 -0.02 -0.02 -0.05 -0.06 -0.00 0.03 0.05 0.02 4 6 -0.03 -0.07 -0.02 -0.01 0.03 -0.07 0.00 -0.05 0.06 5 6 0.00 0.00 0.00 -0.00 -0.00 0.05 0.05 0.01 0.00 6 6 -0.03 -0.07 0.02 0.01 -0.03 -0.07 0.00 -0.05 -0.06 7 6 0.04 0.00 0.00 -0.02 0.02 0.01 -0.02 0.03 0.01 8 1 -0.02 -0.08 0.02 -0.04 -0.03 -0.05 -0.04 -0.02 -0.07 9 1 -0.07 0.03 -0.03 0.03 -0.06 0.07 0.04 -0.05 0.07 10 1 -0.02 0.07 -0.10 0.06 -0.08 0.01 0.07 -0.09 -0.01 11 1 0.26 0.37 -0.25 0.03 0.01 0.32 0.14 0.16 0.43 12 8 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 13 1 0.26 0.37 0.25 -0.03 -0.01 0.32 0.14 0.16 -0.43 14 6 0.04 0.00 -0.00 0.02 -0.02 0.01 -0.02 0.03 -0.01 15 1 -0.02 -0.08 -0.02 0.04 0.03 -0.05 -0.04 -0.02 0.07 16 1 -0.02 0.07 0.10 -0.06 0.08 0.01 0.07 -0.09 0.01 17 1 -0.07 0.03 0.03 -0.03 0.06 0.07 0.04 -0.05 -0.07 18 1 -0.06 -0.07 -0.01 0.17 0.31 0.20 -0.24 -0.36 -0.18 19 1 0.22 0.30 0.19 0.02 0.08 0.09 -0.00 0.01 -0.01 20 1 0.01 0.05 0.00 -0.00 -0.00 -0.17 0.03 0.10 -0.00 21 1 -0.04 0.11 -0.00 0.00 -0.00 0.57 -0.01 -0.06 0.00 22 1 -0.06 -0.07 0.01 -0.17 -0.31 0.20 -0.24 -0.36 0.18 23 1 0.22 0.30 -0.19 -0.02 -0.08 0.09 -0.00 0.01 0.01 37 38 39 A" A' A" Frequencies -- 1377.6705 1385.2647 1390.3096 Red. masses -- 1.4187 1.5760 1.8311 Frc consts -- 1.5864 1.7818 2.0854 IR Inten -- 0.4960 0.1097 5.9462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.04 -0.08 0.06 0.04 0.06 -0.06 2 6 0.00 0.00 -0.18 0.03 0.04 0.00 -0.00 -0.00 -0.03 3 6 0.02 -0.00 0.05 -0.04 -0.08 -0.06 -0.04 -0.06 -0.06 4 6 0.01 -0.01 -0.01 0.01 0.03 0.10 0.01 0.01 0.14 5 6 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.12 6 6 -0.01 0.01 -0.01 0.01 0.03 -0.10 -0.01 -0.01 0.14 7 6 0.01 0.00 0.00 -0.02 0.01 0.03 0.02 -0.00 -0.04 8 1 0.00 -0.00 0.00 -0.02 -0.00 -0.06 0.02 0.01 0.11 9 1 -0.02 -0.02 0.01 0.04 -0.03 0.05 -0.05 -0.03 -0.02 10 1 -0.01 0.02 0.00 0.04 -0.06 -0.04 -0.04 0.08 0.09 11 1 -0.03 -0.02 0.01 -0.08 -0.10 0.39 0.04 0.07 -0.40 12 8 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.02 13 1 0.03 0.02 0.01 -0.08 -0.10 -0.39 -0.04 -0.07 -0.40 14 6 -0.01 -0.00 0.00 -0.02 0.01 -0.03 -0.02 0.00 -0.04 15 1 -0.00 0.00 0.00 -0.02 -0.00 0.06 -0.02 -0.01 0.11 16 1 0.01 -0.02 0.00 0.04 -0.06 0.04 0.04 -0.08 0.09 17 1 0.02 0.02 0.01 0.04 -0.03 -0.05 0.05 0.03 -0.02 18 1 -0.11 -0.19 -0.20 0.17 0.25 0.15 0.10 0.16 0.19 19 1 0.04 0.12 0.14 0.20 0.30 0.20 0.15 0.30 0.19 20 1 0.00 0.00 0.76 -0.03 -0.04 -0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 0.36 0.01 0.06 0.00 -0.00 0.00 0.28 22 1 0.11 0.19 -0.20 0.17 0.25 -0.15 -0.10 -0.16 0.19 23 1 -0.04 -0.12 0.14 0.20 0.30 -0.20 -0.15 -0.30 0.19 40 41 42 A" A' A" Frequencies -- 1417.2566 1417.5127 1487.3135 Red. masses -- 1.2212 1.2352 1.0667 Frc consts -- 1.4452 1.4624 1.3903 IR Inten -- 6.5735 6.1856 1.1722 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.01 -0.00 0.03 0.01 0.03 2 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.03 -0.01 0.03 4 6 0.00 -0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.01 5 6 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 6 6 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 7 6 0.00 -0.05 0.08 -0.00 -0.05 0.08 -0.03 -0.01 -0.00 8 1 0.13 0.13 -0.35 0.13 0.12 -0.35 0.08 0.16 0.26 9 1 -0.01 0.35 -0.21 -0.00 0.36 -0.21 0.37 -0.03 0.03 10 1 -0.12 0.12 -0.35 -0.12 0.11 -0.36 -0.04 0.02 -0.24 11 1 -0.01 -0.00 -0.02 -0.01 -0.01 0.02 0.00 0.01 -0.03 12 8 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 13 1 0.01 0.00 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 -0.03 14 6 -0.00 0.05 0.08 -0.00 -0.05 -0.08 0.03 0.01 -0.00 15 1 -0.13 -0.13 -0.35 0.13 0.12 0.35 -0.08 -0.16 0.26 16 1 0.12 -0.12 -0.35 -0.12 0.11 0.36 0.04 -0.02 -0.24 17 1 0.01 -0.35 -0.21 -0.00 0.36 0.21 -0.37 0.03 0.03 18 1 0.01 0.03 0.05 -0.01 -0.02 -0.03 0.06 0.16 -0.27 19 1 0.01 0.06 0.04 -0.01 -0.03 -0.03 0.28 -0.12 -0.08 20 1 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.02 21 1 0.00 -0.00 0.08 0.01 -0.02 -0.00 0.00 -0.00 0.03 22 1 -0.01 -0.03 0.05 -0.01 -0.02 0.03 -0.06 -0.16 -0.27 23 1 -0.01 -0.06 0.04 -0.01 -0.03 0.03 -0.28 0.12 -0.08 43 44 45 A' A" A' Frequencies -- 1488.4757 1492.9862 1493.6365 Red. masses -- 1.0541 1.0553 1.0668 Frc consts -- 1.3760 1.3859 1.4022 IR Inten -- 6.4310 0.0052 16.4980 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.02 -0.02 -0.00 -0.02 0.01 -0.01 0.01 2 6 0.00 -0.03 0.00 0.00 -0.00 -0.01 0.00 -0.06 0.00 3 6 0.01 -0.00 -0.02 0.02 0.00 -0.02 0.01 -0.01 -0.01 4 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 7 6 -0.03 -0.01 -0.00 -0.02 0.01 0.00 0.02 -0.01 -0.00 8 1 0.06 0.14 0.30 -0.08 -0.08 0.22 0.07 0.08 -0.16 9 1 0.43 -0.02 0.03 0.34 0.09 -0.04 -0.24 -0.08 0.04 10 1 -0.01 -0.01 -0.28 0.14 -0.19 -0.24 -0.12 0.15 0.18 11 1 -0.00 0.01 -0.03 -0.00 0.02 -0.03 -0.01 -0.03 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 0.01 0.03 0.00 -0.02 -0.03 -0.01 -0.03 -0.04 14 6 -0.03 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 15 1 0.06 0.14 -0.30 0.08 0.08 0.22 0.07 0.08 0.16 16 1 -0.01 -0.01 0.28 -0.14 0.19 -0.24 -0.12 0.15 -0.18 17 1 0.43 -0.02 -0.03 -0.34 -0.09 -0.04 -0.24 -0.08 -0.04 18 1 -0.01 -0.06 0.15 -0.07 -0.17 0.26 -0.01 -0.05 0.11 19 1 -0.14 0.06 0.04 -0.27 0.12 0.09 -0.10 0.04 0.04 20 1 0.17 0.20 -0.00 0.00 0.00 0.04 0.34 0.42 -0.00 21 1 -0.16 0.20 0.00 -0.00 0.00 0.00 -0.34 0.42 0.00 22 1 -0.01 -0.06 -0.15 0.07 0.17 0.26 -0.01 -0.05 -0.11 23 1 -0.14 0.06 -0.04 0.27 -0.12 0.09 -0.10 0.04 -0.04 46 47 48 A' A" A' Frequencies -- 1497.9742 1498.6567 1506.3748 Red. masses -- 1.0592 1.0620 1.0882 Frc consts -- 1.4004 1.4053 1.4549 IR Inten -- 3.0594 12.1560 4.9869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 -0.00 -0.01 0.03 -0.00 0.04 2 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 0.01 0.03 -0.00 3 6 0.00 0.00 -0.01 0.02 0.00 -0.01 0.03 -0.00 -0.04 4 6 -0.00 -0.02 0.02 0.00 0.02 -0.03 0.01 0.00 -0.01 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.00 6 6 -0.00 -0.02 -0.02 -0.00 -0.02 -0.03 0.01 0.00 0.01 7 6 0.00 -0.03 -0.01 -0.00 -0.03 -0.01 0.01 0.01 0.00 8 1 0.24 0.34 0.05 0.23 0.34 0.10 -0.05 -0.08 -0.08 9 1 -0.01 -0.21 0.13 0.05 -0.22 0.13 -0.09 0.05 -0.04 10 1 -0.27 0.32 0.06 -0.26 0.30 0.03 0.04 -0.05 0.04 11 1 0.02 0.02 0.04 0.01 0.01 0.05 -0.00 -0.01 -0.02 12 8 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 13 1 0.02 0.02 -0.04 -0.01 -0.01 0.05 -0.00 -0.01 0.02 14 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.01 0.01 -0.00 15 1 0.24 0.34 -0.05 -0.23 -0.34 0.10 -0.05 -0.08 0.08 16 1 -0.27 0.32 -0.06 0.26 -0.30 0.03 0.04 -0.05 -0.04 17 1 -0.01 -0.21 -0.13 -0.05 0.22 0.13 -0.09 0.05 0.04 18 1 -0.02 -0.04 0.01 -0.03 -0.09 0.18 -0.08 -0.21 0.40 19 1 -0.00 0.04 0.02 -0.20 0.05 0.04 -0.40 0.18 0.12 20 1 -0.17 -0.21 0.00 -0.00 -0.00 -0.00 -0.13 -0.17 0.00 21 1 0.17 -0.21 -0.00 0.00 -0.00 0.00 0.14 -0.15 -0.00 22 1 -0.02 -0.04 -0.01 0.03 0.09 0.18 -0.08 -0.21 -0.40 23 1 -0.00 0.04 -0.02 0.20 -0.05 0.04 -0.40 0.18 -0.12 49 50 51 A' A" A' Frequencies -- 1766.6119 2973.0435 2984.2280 Red. masses -- 11.5355 1.0800 1.0803 Frc consts -- 21.2113 5.6245 5.6683 IR Inten -- 177.6340 4.4399 12.4425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 2 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 4 6 0.01 -0.04 -0.01 0.05 -0.03 -0.00 -0.05 0.03 0.00 5 6 -0.02 0.77 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.01 -0.04 0.01 -0.05 0.03 -0.00 -0.05 0.03 -0.00 7 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.00 0.03 0.05 -0.03 0.02 -0.00 -0.03 0.02 -0.00 9 1 0.00 -0.11 0.08 0.00 0.02 0.02 0.00 0.02 0.03 10 1 -0.00 0.04 0.04 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 11 1 -0.05 -0.09 -0.16 0.58 -0.38 0.01 0.57 -0.37 0.01 12 8 0.01 -0.51 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.05 -0.09 0.16 -0.58 0.38 0.01 0.57 -0.37 -0.01 14 6 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 0.03 -0.05 0.03 -0.02 -0.00 -0.03 0.02 0.00 16 1 -0.00 0.04 -0.04 0.02 0.01 -0.00 -0.02 -0.01 0.00 17 1 0.00 -0.11 -0.08 -0.00 -0.02 0.02 0.00 0.02 -0.03 18 1 0.03 0.06 -0.02 0.11 -0.07 -0.01 -0.16 0.10 0.01 19 1 0.04 -0.01 0.02 -0.00 -0.00 0.01 0.00 -0.01 0.01 20 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.03 0.02 0.00 22 1 0.03 0.06 0.02 -0.11 0.07 -0.01 -0.16 0.10 -0.01 23 1 0.04 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 52 53 54 A' A" A' Frequencies -- 3000.9849 3006.1002 3010.5330 Red. masses -- 1.0715 1.0639 1.0603 Frc consts -- 5.6853 5.6643 5.6618 IR Inten -- 11.8277 24.0364 41.7202 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.04 -0.01 0.02 -0.03 0.00 -0.03 2 6 -0.04 0.05 0.00 0.00 0.00 -0.00 -0.00 0.04 0.00 3 6 0.03 -0.01 -0.01 -0.04 0.01 0.02 -0.03 0.00 0.03 4 6 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.02 -0.01 0.00 0.03 -0.02 -0.00 -0.04 0.02 0.00 9 1 -0.00 0.00 0.01 -0.00 0.01 0.02 0.00 -0.02 -0.02 10 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 11 1 -0.09 0.06 -0.00 -0.10 0.06 -0.00 0.11 -0.07 0.00 12 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 -0.09 0.06 0.00 0.10 -0.06 -0.00 0.11 -0.07 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.02 -0.01 -0.00 -0.03 0.02 -0.00 -0.04 0.02 -0.00 16 1 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 17 1 -0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.02 0.02 18 1 -0.34 0.21 0.02 0.53 -0.32 -0.02 0.36 -0.22 -0.02 19 1 0.01 -0.04 0.05 -0.03 0.18 -0.25 -0.02 0.21 -0.28 20 1 0.64 -0.46 -0.00 -0.00 0.00 -0.00 0.36 -0.25 -0.00 21 1 -0.15 -0.10 0.00 -0.00 -0.00 0.01 -0.33 -0.23 0.00 22 1 -0.34 0.21 -0.02 -0.53 0.32 -0.02 0.36 -0.22 0.02 23 1 0.01 -0.04 -0.05 0.03 -0.18 -0.25 -0.02 0.21 0.28 55 56 57 A" A' A" Frequencies -- 3033.1657 3033.6488 3048.8623 Red. masses -- 1.0368 1.0371 1.0991 Frc consts -- 5.6200 5.6234 6.0193 IR Inten -- 52.8776 5.0514 38.2382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.04 -0.04 2 6 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.04 4 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.01 -0.03 -0.00 0.01 -0.03 -0.00 0.00 -0.00 8 1 0.33 -0.22 0.01 0.32 -0.21 0.01 0.05 -0.03 0.00 9 1 -0.02 0.28 0.39 -0.02 0.28 0.39 -0.00 0.00 0.01 10 1 -0.26 -0.20 -0.01 -0.25 -0.20 -0.01 -0.02 -0.01 0.00 11 1 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.05 0.03 0.00 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 -0.00 0.01 -0.00 0.00 0.05 -0.03 0.00 14 6 0.00 -0.01 -0.03 -0.00 0.01 0.03 0.00 -0.00 -0.00 15 1 -0.33 0.22 0.01 0.32 -0.21 -0.01 -0.05 0.03 0.00 16 1 0.26 0.20 -0.01 -0.25 -0.20 0.01 0.02 0.01 0.00 17 1 0.02 -0.28 0.39 -0.02 0.28 -0.39 0.00 -0.00 0.01 18 1 -0.05 0.03 0.00 0.05 -0.03 -0.00 0.25 -0.14 -0.02 19 1 -0.00 0.01 -0.02 0.00 -0.01 0.02 0.03 -0.37 0.52 20 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 0.00 0.00 -0.00 -0.07 -0.05 -0.00 -0.00 -0.00 -0.00 22 1 0.05 -0.03 0.00 0.05 -0.03 0.00 -0.25 0.14 -0.02 23 1 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.03 0.37 0.52 58 59 60 A' A' A" Frequencies -- 3049.6960 3055.0795 3092.9959 Red. masses -- 1.0898 1.1045 1.1014 Frc consts -- 5.9719 6.0736 6.2081 IR Inten -- 47.3637 48.8871 12.2079 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 -0.03 0.03 0.03 -0.00 0.00 0.00 2 6 -0.06 -0.03 -0.00 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.02 0.03 -0.03 0.03 -0.03 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.05 0.03 8 1 0.05 -0.03 0.00 -0.04 0.02 -0.00 0.41 -0.26 0.03 9 1 -0.00 0.02 0.03 0.00 0.01 0.02 0.02 -0.27 -0.40 10 1 -0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.12 -0.08 0.01 11 1 -0.03 0.02 -0.00 0.07 -0.04 -0.00 0.04 -0.03 0.00 12 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.03 0.02 0.00 0.07 -0.04 0.00 -0.04 0.03 0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.05 0.03 15 1 0.05 -0.03 -0.00 -0.04 0.02 0.00 -0.41 0.26 0.03 16 1 -0.03 -0.02 -0.00 0.00 -0.00 0.00 0.12 0.08 0.01 17 1 -0.00 0.02 -0.03 0.00 0.01 -0.02 -0.02 0.27 -0.40 18 1 -0.06 0.03 0.01 0.29 -0.17 -0.03 -0.02 0.01 0.00 19 1 -0.02 0.25 -0.36 0.02 -0.24 0.34 -0.00 0.02 -0.02 20 1 0.10 -0.09 -0.00 0.32 -0.25 0.00 0.00 -0.00 0.00 21 1 0.60 0.45 -0.00 0.39 0.29 -0.00 0.00 0.00 -0.00 22 1 -0.06 0.03 -0.01 0.29 -0.17 0.03 0.02 -0.01 0.00 23 1 -0.02 0.25 0.36 0.02 -0.24 -0.34 0.00 -0.02 -0.02 61 62 63 A' A" A' Frequencies -- 3093.4567 3106.0002 3106.2936 Red. masses -- 1.1013 1.1011 1.1010 Frc consts -- 6.2092 6.2585 6.2594 IR Inten -- 39.5396 0.4320 40.2901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.03 0.05 0.03 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 8 1 0.41 -0.26 0.03 0.25 -0.18 0.01 0.26 -0.18 0.01 9 1 0.02 -0.27 -0.40 -0.02 0.08 0.12 -0.02 0.08 0.12 10 1 -0.12 -0.08 0.01 0.48 0.39 0.00 0.47 0.38 0.00 11 1 0.04 -0.03 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 12 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.04 -0.03 -0.00 -0.03 0.02 0.00 0.03 -0.02 -0.00 14 6 -0.03 0.05 -0.03 0.06 0.02 -0.01 -0.06 -0.02 0.01 15 1 0.41 -0.26 -0.03 -0.25 0.18 0.01 0.26 -0.18 -0.01 16 1 -0.12 -0.08 -0.01 -0.48 -0.39 0.00 0.47 0.38 -0.00 17 1 0.02 -0.27 0.40 0.02 -0.08 0.12 -0.02 0.08 -0.12 18 1 0.03 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 19 1 0.00 -0.02 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 1 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 23 1 0.00 -0.02 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 6 and mass 12.00000 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 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 126.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 843.143093 1148.042417 1836.561077 X 0.000000 0.390620 0.920552 Y 0.000000 0.920552 -0.390620 Z 1.000000 -0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10273 0.07544 0.04716 Rotational constants (GHZ): 2.14049 1.57202 0.98267 Zero-point vibrational energy 540858.1 (Joules/Mol) 129.26819 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.61 182.98 277.20 289.00 340.77 (Kelvin) 396.54 443.35 455.50 525.86 580.07 600.89 773.25 851.27 972.60 1093.21 1204.33 1226.34 1245.95 1306.24 1380.61 1413.37 1423.39 1449.39 1524.41 1556.32 1615.51 1642.46 1643.88 1649.59 1691.78 1794.69 1828.08 1894.75 1905.74 1934.29 1939.62 1982.16 1993.09 2000.35 2039.12 2039.48 2139.91 2141.58 2148.07 2149.01 2155.25 2156.23 2167.34 2541.76 4277.55 4293.64 4317.75 4325.11 4331.49 4364.05 4364.74 4386.63 4387.83 4395.58 4450.13 4450.79 4468.84 4469.26 Zero-point correction= 0.206002 (Hartree/Particle) Thermal correction to Energy= 0.215420 Thermal correction to Enthalpy= 0.216364 Thermal correction to Gibbs Free Energy= 0.172134 Sum of electronic and zero-point Energies= -388.434859 Sum of electronic and thermal Energies= -388.425442 Sum of electronic and thermal Enthalpies= -388.424497 Sum of electronic and thermal Free Energies= -388.468728 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.178 36.168 93.090 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.409 Rotational 0.889 2.981 28.965 Vibrational 133.400 30.206 23.716 Vibration 1 0.599 1.965 3.969 Vibration 2 0.611 1.926 2.988 Vibration 3 0.635 1.850 2.202 Vibration 4 0.638 1.839 2.125 Vibration 5 0.656 1.784 1.826 Vibration 6 0.677 1.718 1.561 Vibration 7 0.698 1.658 1.372 Vibration 8 0.703 1.642 1.328 Vibration 9 0.739 1.543 1.099 Vibration 10 0.769 1.463 0.951 Vibration 11 0.781 1.432 0.900 Vibration 12 0.892 1.167 0.571 Vibration 13 0.949 1.050 0.464 Q Log10(Q) Ln(Q) Total Bot 0.666993D-79 -79.175879 -182.309199 Total V=0 0.378760D+16 15.578364 35.870508 Vib (Bot) 0.251069D-92 -92.600206 -213.219855 Vib (Bot) 1 0.268023D+01 0.428172 0.985903 Vib (Bot) 2 0.160414D+01 0.205242 0.472586 Vib (Bot) 3 0.103778D+01 0.016104 0.037080 Vib (Bot) 4 0.992361D+00 -0.003330 -0.007668 Vib (Bot) 5 0.829060D+00 -0.081414 -0.187463 Vib (Bot) 6 0.699194D+00 -0.155402 -0.357827 Vib (Bot) 7 0.614316D+00 -0.211608 -0.487245 Vib (Bot) 8 0.594981D+00 -0.225497 -0.519227 Vib (Bot) 9 0.499648D+00 -0.301336 -0.693851 Vib (Bot) 10 0.441059D+00 -0.355504 -0.818577 Vib (Bot) 11 0.421189D+00 -0.375523 -0.864674 Vib (Bot) 12 0.295509D+00 -0.529429 -1.219055 Vib (Bot) 13 0.254537D+00 -0.594250 -1.368310 Vib (V=0) 0.142573D+03 2.154036 4.959852 Vib (V=0) 1 0.322647D+01 0.508728 1.171389 Vib (V=0) 2 0.218026D+01 0.338507 0.779442 Vib (V=0) 3 0.165195D+01 0.217996 0.501954 Vib (V=0) 4 0.161121D+01 0.207151 0.476984 Vib (V=0) 5 0.146816D+01 0.166774 0.384012 Vib (V=0) 6 0.135958D+01 0.133404 0.307174 Vib (V=0) 7 0.129208D+01 0.111288 0.256250 Vib (V=0) 8 0.127718D+01 0.106251 0.244651 Vib (V=0) 9 0.120686D+01 0.081656 0.188020 Vib (V=0) 10 0.116673D+01 0.066971 0.154207 Vib (V=0) 11 0.115376D+01 0.062115 0.143025 Vib (V=0) 12 0.108080D+01 0.033744 0.077699 Vib (V=0) 13 0.106106D+01 0.025740 0.059269 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556608D+08 7.745550 17.834787 Rotational 0.477285D+06 5.678778 13.075869 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011476 -0.000020900 -0.000011370 2 6 -0.000015947 0.000017162 0.000010956 3 6 0.000006498 -0.000020900 0.000014791 4 6 -0.000000273 0.000019557 -0.000020157 5 6 -0.000047804 -0.000024460 0.000032843 6 6 0.000018718 0.000019557 0.000007485 7 6 0.000015689 -0.000023293 -0.000006913 8 1 -0.000004283 0.000015612 0.000009055 9 1 -0.000000318 0.000006183 0.000000673 10 1 -0.000014114 -0.000006101 0.000000953 11 1 0.000000354 -0.000008068 -0.000006587 12 8 0.000033852 0.000000552 -0.000023258 13 1 0.000006275 -0.000008068 0.000002032 14 6 0.000012080 -0.000023293 -0.000012166 15 1 -0.000009989 0.000015612 0.000000750 16 1 -0.000005952 -0.000006101 0.000012834 17 1 -0.000000743 0.000006183 0.000000055 18 1 0.000002716 0.000010856 -0.000000991 19 1 -0.000006747 0.000001535 -0.000011455 20 1 0.000000020 0.000003043 -0.000000014 21 1 0.000011271 0.000012943 -0.000007744 22 1 0.000001899 0.000010856 -0.000002180 23 1 0.000008273 0.000001535 0.000010406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047804 RMS 0.000013934 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040660 RMS 0.000006125 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 --- 0.00187 0.00187 0.00307 0.00352 0.00473 Eigenvalues --- 0.01481 0.01746 0.03273 0.03300 0.03515 Eigenvalues --- 0.03893 0.03912 0.03932 0.04039 0.04290 Eigenvalues --- 0.04413 0.04422 0.04497 0.04504 0.05032 Eigenvalues --- 0.05507 0.05893 0.06213 0.06845 0.07056 Eigenvalues --- 0.07959 0.08126 0.09671 0.10749 0.12212 Eigenvalues --- 0.12222 0.12749 0.13948 0.14628 0.15042 Eigenvalues --- 0.15286 0.17775 0.18509 0.19983 0.20835 Eigenvalues --- 0.22961 0.23606 0.25755 0.26181 0.27379 Eigenvalues --- 0.29313 0.29992 0.30276 0.32010 0.32044 Eigenvalues --- 0.32132 0.32137 0.32288 0.33025 0.33097 Eigenvalues --- 0.33247 0.33271 0.33481 0.33510 0.33548 Eigenvalues --- 0.34444 0.34449 0.82446 Angle between quadratic step and forces= 77.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038950 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.70D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89137 -0.00000 0.00000 0.00000 0.00000 2.89137 R2 2.92121 -0.00000 0.00000 0.00004 0.00004 2.92125 R3 2.07217 -0.00001 0.00000 -0.00003 -0.00003 2.07214 R4 2.06703 -0.00001 0.00000 -0.00004 -0.00004 2.06699 R5 2.89137 -0.00000 0.00000 0.00000 0.00000 2.89137 R6 2.07204 0.00000 0.00000 -0.00000 -0.00000 2.07203 R7 2.06703 -0.00002 0.00000 -0.00005 -0.00005 2.06698 R8 2.92121 -0.00000 0.00000 0.00004 0.00004 2.92125 R9 2.07217 -0.00001 0.00000 -0.00003 -0.00003 2.07214 R10 2.06703 -0.00001 0.00000 -0.00004 -0.00004 2.06699 R11 2.88793 -0.00001 0.00000 -0.00007 -0.00007 2.88786 R12 2.07753 -0.00001 0.00000 -0.00004 -0.00004 2.07750 R13 2.88222 -0.00000 0.00000 -0.00001 -0.00001 2.88221 R14 2.88793 -0.00001 0.00000 -0.00007 -0.00007 2.88786 R15 2.28942 0.00004 0.00000 0.00006 0.00006 2.28948 R16 2.88222 -0.00000 0.00000 -0.00001 -0.00001 2.88221 R17 2.07753 -0.00001 0.00000 -0.00004 -0.00004 2.07750 R18 2.06314 -0.00002 0.00000 -0.00007 -0.00007 2.06307 R19 2.06484 0.00000 0.00000 0.00001 0.00001 2.06484 R20 2.06074 -0.00001 0.00000 -0.00002 -0.00002 2.06072 R21 2.06314 -0.00002 0.00000 -0.00007 -0.00007 2.06307 R22 2.06074 -0.00001 0.00000 -0.00002 -0.00002 2.06072 R23 2.06484 0.00000 0.00000 0.00001 0.00001 2.06484 A1 1.96109 -0.00000 0.00000 -0.00007 -0.00007 1.96103 A2 1.91278 0.00001 0.00000 0.00007 0.00007 1.91285 A3 1.93007 -0.00000 0.00000 -0.00004 -0.00004 1.93003 A4 1.89586 -0.00001 0.00000 -0.00005 -0.00005 1.89581 A5 1.90296 0.00000 0.00000 0.00003 0.00003 1.90299 A6 1.85791 0.00000 0.00000 0.00007 0.00007 1.85797 A7 1.94527 -0.00000 0.00000 -0.00000 -0.00000 1.94526 A8 1.91012 0.00000 0.00000 0.00002 0.00002 1.91013 A9 1.91929 -0.00000 0.00000 -0.00004 -0.00004 1.91925 A10 1.91012 0.00000 0.00000 0.00002 0.00002 1.91013 A11 1.91929 -0.00000 0.00000 -0.00004 -0.00004 1.91925 A12 1.85769 0.00000 0.00000 0.00005 0.00005 1.85773 A13 1.96109 -0.00000 0.00000 -0.00007 -0.00007 1.96103 A14 1.91278 0.00001 0.00000 0.00007 0.00007 1.91285 A15 1.93007 -0.00000 0.00000 -0.00004 -0.00004 1.93003 A16 1.89586 -0.00001 0.00000 -0.00005 -0.00005 1.89581 A17 1.90296 0.00000 0.00000 0.00003 0.00003 1.90299 A18 1.85791 0.00000 0.00000 0.00007 0.00007 1.85797 A19 1.90540 -0.00000 0.00000 -0.00009 -0.00009 1.90531 A20 1.86718 0.00000 0.00000 -0.00002 -0.00002 1.86716 A21 1.96742 -0.00001 0.00000 -0.00005 -0.00005 1.96737 A22 1.84726 0.00000 0.00000 0.00012 0.00012 1.84738 A23 1.96549 0.00001 0.00000 0.00005 0.00005 1.96553 A24 1.90464 -0.00000 0.00000 0.00000 0.00000 1.90464 A25 2.01465 0.00000 0.00000 0.00003 0.00003 2.01468 A26 2.13416 -0.00000 0.00000 -0.00002 -0.00002 2.13415 A27 2.13416 -0.00000 0.00000 -0.00002 -0.00002 2.13415 A28 1.90540 -0.00000 0.00000 -0.00009 -0.00009 1.90531 A29 1.96742 -0.00001 0.00000 -0.00005 -0.00005 1.96737 A30 1.86718 0.00000 0.00000 -0.00002 -0.00002 1.86716 A31 1.96549 0.00001 0.00000 0.00005 0.00005 1.96553 A32 1.84726 0.00000 0.00000 0.00012 0.00012 1.84738 A33 1.90464 -0.00000 0.00000 0.00000 0.00000 1.90464 A34 1.93649 -0.00000 0.00000 0.00002 0.00002 1.93650 A35 1.92584 -0.00000 0.00000 -0.00004 -0.00004 1.92580 A36 1.94326 0.00000 0.00000 0.00002 0.00002 1.94329 A37 1.89078 0.00000 0.00000 0.00010 0.00010 1.89088 A38 1.87194 0.00000 0.00000 0.00003 0.00003 1.87197 A39 1.89366 -0.00001 0.00000 -0.00013 -0.00013 1.89353 A40 1.93649 -0.00000 0.00000 0.00002 0.00002 1.93650 A41 1.94326 0.00000 0.00000 0.00002 0.00002 1.94329 A42 1.92584 -0.00000 0.00000 -0.00004 -0.00004 1.92580 A43 1.87194 0.00000 0.00000 0.00003 0.00003 1.87197 A44 1.89078 0.00000 0.00000 0.00010 0.00010 1.89088 A45 1.89366 -0.00001 0.00000 -0.00013 -0.00013 1.89353 D1 -0.96495 -0.00000 0.00000 -0.00012 -0.00012 -0.96507 D2 1.15032 0.00000 0.00000 -0.00009 -0.00009 1.15024 D3 -3.09808 0.00000 0.00000 -0.00004 -0.00004 -3.09812 D4 1.14454 -0.00001 0.00000 -0.00018 -0.00018 1.14436 D5 -3.02337 -0.00000 0.00000 -0.00015 -0.00015 -3.02352 D6 -0.98859 -0.00000 0.00000 -0.00010 -0.00010 -0.98869 D7 -3.09573 -0.00000 0.00000 -0.00008 -0.00008 -3.09580 D8 -0.98045 0.00000 0.00000 -0.00005 -0.00005 -0.98050 D9 1.05433 0.00000 0.00000 -0.00000 -0.00000 1.05433 D10 0.92917 0.00000 0.00000 0.00010 0.00010 0.92927 D11 3.12729 0.00000 0.00000 0.00005 0.00005 3.12734 D12 -1.06225 0.00000 0.00000 0.00001 0.00001 -1.06224 D13 -1.19002 -0.00000 0.00000 0.00009 0.00009 -1.18993 D14 1.00810 0.00000 0.00000 0.00004 0.00004 1.00814 D15 3.10174 -0.00000 0.00000 -0.00000 -0.00000 3.10174 D16 3.07526 -0.00000 0.00000 0.00002 0.00002 3.07528 D17 -1.00981 0.00000 0.00000 -0.00003 -0.00003 -1.00984 D18 1.08383 -0.00000 0.00000 -0.00007 -0.00007 1.08376 D19 0.96495 0.00000 0.00000 0.00012 0.00012 0.96507 D20 -1.14454 0.00001 0.00000 0.00018 0.00018 -1.14436 D21 3.09573 0.00000 0.00000 0.00008 0.00008 3.09580 D22 -1.15032 -0.00000 0.00000 0.00009 0.00009 -1.15024 D23 3.02337 0.00000 0.00000 0.00015 0.00015 3.02352 D24 0.98045 -0.00000 0.00000 0.00005 0.00005 0.98050 D25 3.09808 -0.00000 0.00000 0.00004 0.00004 3.09812 D26 0.98859 0.00000 0.00000 0.00010 0.00010 0.98869 D27 -1.05433 -0.00000 0.00000 0.00000 0.00000 -1.05433 D28 -0.92917 -0.00000 0.00000 -0.00010 -0.00010 -0.92927 D29 1.06225 -0.00000 0.00000 -0.00001 -0.00001 1.06224 D30 -3.12729 -0.00000 0.00000 -0.00005 -0.00005 -3.12734 D31 1.19002 0.00000 0.00000 -0.00009 -0.00009 1.18993 D32 -3.10174 0.00000 0.00000 0.00000 0.00000 -3.10174 D33 -1.00810 -0.00000 0.00000 -0.00004 -0.00004 -1.00814 D34 -3.07526 0.00000 0.00000 -0.00002 -0.00002 -3.07528 D35 -1.08383 0.00000 0.00000 0.00007 0.00007 -1.08376 D36 1.00981 -0.00000 0.00000 0.00003 0.00003 1.00984 D37 0.94509 0.00000 0.00000 0.00019 0.00019 0.94528 D38 -2.17490 0.00000 0.00000 0.00026 0.00026 -2.17464 D39 -1.05923 0.00000 0.00000 0.00020 0.00020 -1.05903 D40 2.10396 -0.00000 0.00000 0.00027 0.00027 2.10423 D41 -3.13886 -0.00000 0.00000 0.00009 0.00009 -3.13877 D42 0.02433 -0.00000 0.00000 0.00016 0.00016 0.02449 D43 1.07312 0.00000 0.00000 0.00095 0.00095 1.07407 D44 -3.12650 0.00001 0.00000 0.00102 0.00102 -3.12548 D45 -1.02266 -0.00000 0.00000 0.00085 0.00085 -1.02181 D46 -1.09225 0.00000 0.00000 0.00107 0.00107 -1.09117 D47 0.99132 0.00001 0.00000 0.00115 0.00115 0.99247 D48 3.09516 0.00000 0.00000 0.00097 0.00097 3.09613 D49 -3.13815 -0.00000 0.00000 0.00089 0.00089 -3.13726 D50 -1.05458 0.00000 0.00000 0.00097 0.00097 -1.05362 D51 1.04926 -0.00000 0.00000 0.00079 0.00079 1.05005 D52 -0.94509 -0.00000 0.00000 -0.00019 -0.00019 -0.94528 D53 3.13886 0.00000 0.00000 -0.00009 -0.00009 3.13877 D54 1.05923 -0.00000 0.00000 -0.00020 -0.00020 1.05903 D55 2.17490 -0.00000 0.00000 -0.00026 -0.00026 2.17464 D56 -0.02433 0.00000 0.00000 -0.00016 -0.00016 -0.02449 D57 -2.10396 0.00000 0.00000 -0.00027 -0.00027 -2.10423 D58 -1.07312 -0.00000 0.00000 -0.00095 -0.00095 -1.07407 D59 1.02266 0.00000 0.00000 -0.00085 -0.00085 1.02181 D60 3.12650 -0.00001 0.00000 -0.00102 -0.00102 3.12548 D61 1.09225 -0.00000 0.00000 -0.00107 -0.00107 1.09117 D62 -3.09516 -0.00000 0.00000 -0.00097 -0.00097 -3.09613 D63 -0.99132 -0.00001 0.00000 -0.00115 -0.00115 -0.99247 D64 3.13815 0.00000 0.00000 -0.00089 -0.00089 3.13726 D65 -1.04926 0.00000 0.00000 -0.00079 -0.00079 -1.05005 D66 1.05458 -0.00000 0.00000 -0.00097 -0.00097 1.05362 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001744 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-3.122882D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5458 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.53 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0965 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0938 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5458 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5282 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0994 -DE/DX = 0.0 ! ! R13 R(4,14) 1.5252 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5282 -DE/DX = 0.0 ! ! R15 R(5,12) 1.2115 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5252 -DE/DX = 0.0 ! ! R17 R(6,11) 1.0994 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0918 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0927 -DE/DX = 0.0 ! ! R20 R(7,10) 1.0905 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0918 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0905 -DE/DX = 0.0 ! ! R23 R(14,17) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3624 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.5941 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.5847 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.6249 -DE/DX = 0.0 ! ! A5 A(6,1,23) 109.0317 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.4502 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4555 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.4415 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.967 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.4415 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.967 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.4377 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.3624 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.5941 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.5847 -DE/DX = 0.0 ! ! A16 A(4,3,18) 108.6249 -DE/DX = 0.0 ! ! A17 A(4,3,19) 109.0317 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.4502 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.1715 -DE/DX = 0.0 ! ! A20 A(3,4,13) 106.9818 -DE/DX = 0.0 ! ! A21 A(3,4,14) 112.7251 -DE/DX = 0.0 ! ! A22 A(5,4,13) 105.8402 -DE/DX = 0.0 ! ! A23 A(5,4,14) 112.6141 -DE/DX = 0.0 ! ! A24 A(13,4,14) 109.1276 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.4308 -DE/DX = 0.0 ! ! A26 A(4,5,12) 122.2786 -DE/DX = 0.0 ! ! A27 A(6,5,12) 122.2786 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.1715 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.7251 -DE/DX = 0.0 ! ! A30 A(1,6,11) 106.9818 -DE/DX = 0.0 ! ! A31 A(5,6,7) 112.6141 -DE/DX = 0.0 ! ! A32 A(5,6,11) 105.8402 -DE/DX = 0.0 ! ! A33 A(7,6,11) 109.1276 -DE/DX = 0.0 ! ! A34 A(6,7,8) 110.9524 -DE/DX = 0.0 ! ! A35 A(6,7,9) 110.3426 -DE/DX = 0.0 ! ! A36 A(6,7,10) 111.3407 -DE/DX = 0.0 ! ! A37 A(8,7,9) 108.3339 -DE/DX = 0.0 ! ! A38 A(8,7,10) 107.2541 -DE/DX = 0.0 ! ! A39 A(9,7,10) 108.4987 -DE/DX = 0.0 ! ! A40 A(4,14,15) 110.9524 -DE/DX = 0.0 ! ! A41 A(4,14,16) 111.3407 -DE/DX = 0.0 ! ! A42 A(4,14,17) 110.3426 -DE/DX = 0.0 ! ! A43 A(15,14,16) 107.2541 -DE/DX = 0.0 ! ! A44 A(15,14,17) 108.3339 -DE/DX = 0.0 ! ! A45 A(16,14,17) 108.4987 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.2878 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.9087 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.5069 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 65.5772 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -173.2263 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -56.642 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -177.3721 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -56.1756 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 60.4087 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.2376 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 179.1805 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -60.8626 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -68.183 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 57.7599 -DE/DX = 0.0 ! ! D15 D(22,1,6,11) 177.7168 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 176.1992 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -57.8578 -DE/DX = 0.0 ! ! D18 D(23,1,6,11) 62.0991 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.2878 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -65.5772 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 177.3721 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -65.9087 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 173.2263 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 56.1756 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 177.5069 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 56.642 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -60.4087 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -53.2376 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 60.8626 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -179.1805 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 68.183 -DE/DX = 0.0 ! ! D32 D(18,3,4,13) -177.7168 -DE/DX = 0.0 ! ! D33 D(18,3,4,14) -57.7599 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -176.1992 -DE/DX = 0.0 ! ! D35 D(19,3,4,13) -62.0991 -DE/DX = 0.0 ! ! D36 D(19,3,4,14) 57.8578 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.1495 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -124.6128 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) -60.6895 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) 120.5482 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -179.8437 -DE/DX = 0.0 ! ! D42 D(14,4,5,12) 1.394 -DE/DX = 0.0 ! ! D43 D(3,4,14,15) 61.485 -DE/DX = 0.0 ! ! D44 D(3,4,14,16) -179.1352 -DE/DX = 0.0 ! ! D45 D(3,4,14,17) -58.5943 -DE/DX = 0.0 ! ! D46 D(5,4,14,15) -62.5811 -DE/DX = 0.0 ! ! D47 D(5,4,14,16) 56.7987 -DE/DX = 0.0 ! ! D48 D(5,4,14,17) 177.3396 -DE/DX = 0.0 ! ! D49 D(13,4,14,15) -179.8028 -DE/DX = 0.0 ! ! D50 D(13,4,14,16) -60.423 -DE/DX = 0.0 ! ! D51 D(13,4,14,17) 60.1179 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) -54.1495 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) 179.8437 -DE/DX = 0.0 ! ! D54 D(4,5,6,11) 60.6895 -DE/DX = 0.0 ! ! D55 D(12,5,6,1) 124.6128 -DE/DX = 0.0 ! ! D56 D(12,5,6,7) -1.394 -DE/DX = 0.0 ! ! D57 D(12,5,6,11) -120.5482 -DE/DX = 0.0 ! ! D58 D(1,6,7,8) -61.485 -DE/DX = 0.0 ! ! D59 D(1,6,7,9) 58.5943 -DE/DX = 0.0 ! ! D60 D(1,6,7,10) 179.1352 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) 62.5811 -DE/DX = 0.0 ! ! D62 D(5,6,7,9) -177.3396 -DE/DX = 0.0 ! ! D63 D(5,6,7,10) -56.7987 -DE/DX = 0.0 ! ! D64 D(11,6,7,8) 179.8028 -DE/DX = 0.0 ! ! D65 D(11,6,7,9) -60.1179 -DE/DX = 0.0 ! ! D66 D(11,6,7,10) 60.423 -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 0.120310D+01 0.305798D+01 0.102003D+02 x -0.990063D+00 -0.251649D+01 -0.839410D+01 y -0.673393D-01 -0.171159D+00 -0.570926D+00 z 0.680216D+00 0.172894D+01 0.576711D+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 0.951775D+02 0.141039D+02 0.156927D+02 aniso 0.246912D+02 0.365885D+01 0.407102D+01 xx 0.100755D+03 0.149304D+02 0.166123D+02 yx 0.576414D+01 0.854158D+00 0.950378D+00 yy 0.814459D+02 0.120690D+02 0.134286D+02 zx 0.335168D+01 0.496668D+00 0.552618D+00 zy -0.396021D+01 -0.586843D+00 -0.652951D+00 zz 0.103331D+03 0.153121D+02 0.170370D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00173217 -0.00353102 0.02100817 6 2.38863639 0.11449551 1.64851609 6 4.77834810 0.13729928 0.02100817 6 4.76667294 2.30216099 -1.94030056 6 2.32796713 2.17224724 -3.48172912 6 -0.11415652 2.15825814 -1.94030056 6 -2.46955101 2.03373841 -3.59673784 1 -2.51384340 0.28200753 -4.68579151 1 -4.17196055 2.11715456 -2.43123339 1 -2.52233192 3.59240594 -4.94374391 1 -0.12355981 3.94278241 -0.87656371 8 2.33173440 2.04447057 -5.76757539 1 4.67092403 4.08413951 -0.87656371 6 7.12531219 2.31662643 -3.59673784 1 7.27273147 0.57054784 -4.68579151 1 7.08617199 3.87569614 -4.94374391 1 8.81985012 2.50019573 -2.43123339 1 4.95129089 -1.66608055 -0.98487509 1 6.46307509 0.31046595 1.20604494 1 2.33834609 1.82021847 2.82380939 1 2.43597333 -1.49105663 2.94950929 1 -0.06466348 -1.81396733 -0.98487509 1 -1.69027060 0.07007859 1.20604494 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.120310D+01 0.305798D+01 0.102003D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.120310D+01 0.305798D+01 0.102003D+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 0.951775D+02 0.141039D+02 0.156927D+02 aniso 0.246912D+02 0.365885D+01 0.407102D+01 xx 0.105612D+03 0.156501D+02 0.174131D+02 yx 0.733976D+00 0.108764D+00 0.121016D+00 yy 0.807392D+02 0.119643D+02 0.133121D+02 zx 0.176801D+00 0.261992D-01 0.291505D-01 zy -0.599664D+01 -0.888611D+00 -0.988713D+00 zz 0.991811D+02 0.146971D+02 0.163528D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H14O1\ESSELMAN\14-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H14O (R,S)-2,6-dimethylcyclohexanone\\0,1\C,-0.0085734 42,-0.0025140018,0.0069351414\C,-0.0024845217,-0.0255525443,1.53679700 53\C,1.4234032583,-0.0025140013,2.0911961722\C,2.2402875379,1.19906220 88,1.5634305836\C,2.1813451039,1.2140799102,0.0364124106\C,0.777068772 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E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 49 minutes 58.0 seconds. Elapsed time: 0 days 0 hours 50 minutes 9.4 seconds. File lengths (MBytes): RWF= 147 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 08:18:46 2025.