Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/422285/Gau-2252667.inp" -scrdir="/scratch/webmo-1704971/422285/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2252668. 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 24-Oct-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C8H12 anti-bredt olefin ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 C 4 B5 3 A4 2 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 C 7 B8 1 A7 2 D6 0 C 3 B9 2 A8 1 D7 0 H 10 B10 3 A9 2 D8 0 H 10 B11 3 A10 2 D9 0 H 9 B12 7 A11 1 D10 0 H 9 B13 7 A12 1 D11 0 H 6 B14 7 A13 1 D12 0 H 6 B15 7 A14 1 D13 0 H 2 B16 1 A15 7 D14 0 H 2 B17 1 A16 7 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.55196 B2 1.51788 B3 1.34823 B4 1.10431 B5 1.51848 B6 1.5557 B7 1.1179 B8 1.54256 B9 1.51869 B10 1.11519 B11 1.11585 B12 1.11611 B13 1.11609 B14 1.115 B15 1.11616 B16 1.11525 B17 1.11575 B18 1.11629 B19 1.11597 A1 103.35479 A2 111.00335 A3 116.66212 A4 110.57759 A5 110.23095 A6 110.81197 A7 107.64871 A8 109.69289 A9 111.01828 A10 108.63088 A11 111.16739 A12 109.63012 A13 112.1119 A14 110.10078 A15 111.7948 A16 111.89924 A17 110.34711 A18 110.174 D1 -56.12416 D2 -47.03531 D3 80.55065 D4 -14.10133 D5 -173.39214 D6 -52.74513 D7 73.65627 D8 63.39598 D9 -179.22607 D10 -170.99112 D11 -52.8066 D12 -164.49621 D13 75.25892 D14 104.5609 D15 -134.66389 D16 105.79438 D17 -136.71171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.552 estimate D2E/DX2 ! ! R2 R(1,7) 1.5557 estimate D2E/DX2 ! ! R3 R(1,19) 1.1163 estimate D2E/DX2 ! ! R4 R(1,20) 1.116 estimate D2E/DX2 ! ! R5 R(2,3) 1.5179 estimate D2E/DX2 ! ! R6 R(2,17) 1.1153 estimate D2E/DX2 ! ! R7 R(2,18) 1.1158 estimate D2E/DX2 ! ! R8 R(3,4) 1.3482 estimate D2E/DX2 ! ! R9 R(3,10) 1.5187 estimate D2E/DX2 ! ! R10 R(4,5) 1.1043 estimate D2E/DX2 ! ! R11 R(4,6) 1.5185 estimate D2E/DX2 ! ! R12 R(6,7) 1.5523 estimate D2E/DX2 ! ! R13 R(6,15) 1.115 estimate D2E/DX2 ! ! R14 R(6,16) 1.1162 estimate D2E/DX2 ! ! R15 R(7,8) 1.1179 estimate D2E/DX2 ! ! R16 R(7,9) 1.5426 estimate D2E/DX2 ! ! R17 R(9,10) 1.5387 estimate D2E/DX2 ! ! R18 R(9,13) 1.1161 estimate D2E/DX2 ! ! R19 R(9,14) 1.1161 estimate D2E/DX2 ! ! R20 R(10,11) 1.1152 estimate D2E/DX2 ! ! R21 R(10,12) 1.1159 estimate D2E/DX2 ! ! A1 A(2,1,7) 110.231 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.3471 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.174 estimate D2E/DX2 ! ! A4 A(7,1,19) 108.5573 estimate D2E/DX2 ! ! A5 A(7,1,20) 110.8175 estimate D2E/DX2 ! ! A6 A(19,1,20) 106.6413 estimate D2E/DX2 ! ! A7 A(1,2,3) 103.3548 estimate D2E/DX2 ! ! A8 A(1,2,17) 111.7948 estimate D2E/DX2 ! ! A9 A(1,2,18) 111.8992 estimate D2E/DX2 ! ! A10 A(3,2,17) 110.338 estimate D2E/DX2 ! ! A11 A(3,2,18) 111.8933 estimate D2E/DX2 ! ! A12 A(17,2,18) 107.5979 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.0033 estimate D2E/DX2 ! ! A14 A(2,3,10) 109.6929 estimate D2E/DX2 ! ! A15 A(4,3,10) 116.2072 estimate D2E/DX2 ! ! A16 A(3,4,5) 116.6621 estimate D2E/DX2 ! ! A17 A(3,4,6) 110.5776 estimate D2E/DX2 ! ! A18 A(5,4,6) 110.6463 estimate D2E/DX2 ! ! A19 A(4,6,7) 105.0271 estimate D2E/DX2 ! ! A20 A(4,6,15) 110.9264 estimate D2E/DX2 ! ! A21 A(4,6,16) 110.7003 estimate D2E/DX2 ! ! A22 A(7,6,15) 112.1119 estimate D2E/DX2 ! ! A23 A(7,6,16) 110.1008 estimate D2E/DX2 ! ! A24 A(15,6,16) 107.9907 estimate D2E/DX2 ! ! A25 A(1,7,6) 109.7603 estimate D2E/DX2 ! ! A26 A(1,7,8) 110.812 estimate D2E/DX2 ! ! A27 A(1,7,9) 107.6487 estimate D2E/DX2 ! ! A28 A(6,7,8) 110.5677 estimate D2E/DX2 ! ! A29 A(6,7,9) 107.6932 estimate D2E/DX2 ! ! A30 A(8,7,9) 110.2636 estimate D2E/DX2 ! ! A31 A(7,9,10) 107.2554 estimate D2E/DX2 ! ! A32 A(7,9,13) 111.1674 estimate D2E/DX2 ! ! A33 A(7,9,14) 109.6301 estimate D2E/DX2 ! ! A34 A(10,9,13) 110.78 estimate D2E/DX2 ! ! A35 A(10,9,14) 110.9691 estimate D2E/DX2 ! ! A36 A(13,9,14) 107.0699 estimate D2E/DX2 ! ! A37 A(3,10,9) 107.2854 estimate D2E/DX2 ! ! A38 A(3,10,11) 111.0183 estimate D2E/DX2 ! ! A39 A(3,10,12) 108.6309 estimate D2E/DX2 ! ! A40 A(9,10,11) 112.0121 estimate D2E/DX2 ! ! A41 A(9,10,12) 110.8892 estimate D2E/DX2 ! ! A42 A(11,10,12) 106.9888 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -14.1013 estimate D2E/DX2 ! ! D2 D(7,1,2,17) 104.5609 estimate D2E/DX2 ! ! D3 D(7,1,2,18) -134.6639 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 105.7944 estimate D2E/DX2 ! ! D5 D(19,1,2,17) -135.5434 estimate D2E/DX2 ! ! D6 D(19,1,2,18) -14.7682 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -136.7117 estimate D2E/DX2 ! ! D8 D(20,1,2,17) -18.0495 estimate D2E/DX2 ! ! D9 D(20,1,2,18) 102.7257 estimate D2E/DX2 ! ! D10 D(2,1,7,6) 64.2028 estimate D2E/DX2 ! ! D11 D(2,1,7,8) -173.3921 estimate D2E/DX2 ! ! D12 D(2,1,7,9) -52.7451 estimate D2E/DX2 ! ! D13 D(19,1,7,6) -56.7689 estimate D2E/DX2 ! ! D14 D(19,1,7,8) 65.6361 estimate D2E/DX2 ! ! D15 D(19,1,7,9) -173.7169 estimate D2E/DX2 ! ! D16 D(20,1,7,6) -173.5656 estimate D2E/DX2 ! ! D17 D(20,1,7,8) -51.1605 estimate D2E/DX2 ! ! D18 D(20,1,7,9) 69.4865 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -56.1242 estimate D2E/DX2 ! ! D20 D(1,2,3,10) 73.6563 estimate D2E/DX2 ! ! D21 D(17,2,3,4) -175.7919 estimate D2E/DX2 ! ! D22 D(17,2,3,10) -46.0115 estimate D2E/DX2 ! ! D23 D(18,2,3,4) 64.4424 estimate D2E/DX2 ! ! D24 D(18,2,3,10) -165.7772 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -47.0353 estimate D2E/DX2 ! ! D26 D(2,3,4,6) 80.5507 estimate D2E/DX2 ! ! D27 D(10,3,4,5) -173.2843 estimate D2E/DX2 ! ! D28 D(10,3,4,6) -45.6983 estimate D2E/DX2 ! ! D29 D(2,3,10,9) -59.2928 estimate D2E/DX2 ! ! D30 D(2,3,10,11) 63.396 estimate D2E/DX2 ! ! D31 D(2,3,10,12) -179.2261 estimate D2E/DX2 ! ! D32 D(4,3,10,9) 67.6111 estimate D2E/DX2 ! ! D33 D(4,3,10,11) -169.7001 estimate D2E/DX2 ! ! D34 D(4,3,10,12) -52.3221 estimate D2E/DX2 ! ! D35 D(3,4,6,7) -22.7742 estimate D2E/DX2 ! ! D36 D(3,4,6,15) 98.5529 estimate D2E/DX2 ! ! D37 D(3,4,6,16) -141.58 estimate D2E/DX2 ! ! D38 D(5,4,6,7) 108.0444 estimate D2E/DX2 ! ! D39 D(5,4,6,15) -130.6285 estimate D2E/DX2 ! ! D40 D(5,4,6,16) -10.7613 estimate D2E/DX2 ! ! D41 D(4,6,7,1) -43.949 estimate D2E/DX2 ! ! D42 D(4,6,7,8) -166.4989 estimate D2E/DX2 ! ! D43 D(4,6,7,9) 72.9711 estimate D2E/DX2 ! ! D44 D(15,6,7,1) -164.4962 estimate D2E/DX2 ! ! D45 D(15,6,7,8) 72.9538 estimate D2E/DX2 ! ! D46 D(15,6,7,9) -47.5762 estimate D2E/DX2 ! ! D47 D(16,6,7,1) 75.2589 estimate D2E/DX2 ! ! D48 D(16,6,7,8) -47.2911 estimate D2E/DX2 ! ! D49 D(16,6,7,9) -167.821 estimate D2E/DX2 ! ! D50 D(1,7,9,10) 67.7667 estimate D2E/DX2 ! ! D51 D(1,7,9,13) -170.9911 estimate D2E/DX2 ! ! D52 D(1,7,9,14) -52.8066 estimate D2E/DX2 ! ! D53 D(6,7,9,10) -50.5207 estimate D2E/DX2 ! ! D54 D(6,7,9,13) 70.7214 estimate D2E/DX2 ! ! D55 D(6,7,9,14) -171.094 estimate D2E/DX2 ! ! D56 D(8,7,9,10) -171.2419 estimate D2E/DX2 ! ! D57 D(8,7,9,13) -49.9998 estimate D2E/DX2 ! ! D58 D(8,7,9,14) 68.1848 estimate D2E/DX2 ! ! D59 D(7,9,10,3) -12.1389 estimate D2E/DX2 ! ! D60 D(7,9,10,11) -134.2099 estimate D2E/DX2 ! ! D61 D(7,9,10,12) 106.343 estimate D2E/DX2 ! ! D62 D(13,9,10,3) -133.6247 estimate D2E/DX2 ! ! D63 D(13,9,10,11) 104.3043 estimate D2E/DX2 ! ! D64 D(13,9,10,12) -15.1427 estimate D2E/DX2 ! ! D65 D(14,9,10,3) 107.5816 estimate D2E/DX2 ! ! D66 D(14,9,10,11) -14.4894 estimate D2E/DX2 ! ! D67 D(14,9,10,12) -133.9364 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.551956 3 6 0 1.476830 0.000000 1.902555 4 6 0 2.109046 -1.044993 1.331578 5 1 0 1.623018 -2.031768 1.429311 6 6 0 2.427012 -0.746477 -0.122916 7 6 0 1.415740 0.355644 -0.537971 8 1 0 1.399766 0.475615 -1.649302 9 6 0 1.854722 1.672282 0.135261 10 6 0 2.067694 1.372086 1.629281 11 1 0 1.600177 2.146115 2.281925 12 1 0 3.154924 1.348252 1.879275 13 1 0 2.790481 2.068488 -0.326335 14 1 0 1.065046 2.447935 -0.007668 15 1 0 3.484109 -0.411295 -0.238796 16 1 0 2.282819 -1.656374 -0.753076 17 1 0 -0.496689 0.908643 1.966032 18 1 0 -0.526398 -0.891419 1.968104 19 1 0 -0.284879 -1.007118 -0.388140 20 1 0 -0.762492 0.718242 -0.384867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551956 0.000000 3 C 2.408473 1.517875 0.000000 4 C 2.704290 2.364033 1.348229 0.000000 5 H 2.967356 2.603327 2.091271 1.104310 0.000000 6 C 2.542189 3.041844 2.358518 1.518476 2.169744 7 C 1.555704 2.549235 2.467059 2.436733 3.100468 8 H 2.214893 3.526132 3.584388 3.420668 3.976766 9 C 2.500963 2.871158 2.462247 2.979839 3.930425 10 C 2.968591 2.482732 1.518690 2.435694 3.438596 11 H 3.517607 2.774749 2.182875 3.368275 4.264057 12 H 3.911905 3.446515 2.152748 2.668605 3.738146 13 H 3.488828 3.948849 3.312442 3.592602 4.610571 14 H 2.669600 3.091785 3.132236 3.883820 4.737508 15 H 3.516419 3.938905 2.963734 2.181386 2.978620 16 H 2.919240 3.642528 3.231961 2.179397 2.310644 17 H 2.222074 1.115254 2.173577 3.317993 3.664321 18 H 2.223771 1.115752 2.193592 2.715569 2.492124 19 H 1.116287 2.204409 3.060260 2.947837 2.827209 20 H 1.115970 2.201942 3.280661 3.781655 4.067488 6 7 8 9 10 6 C 0.000000 7 C 1.552292 0.000000 8 H 2.208754 1.117902 0.000000 9 C 2.498913 1.542556 2.196284 0.000000 10 C 2.772654 2.480962 3.463942 1.538691 0.000000 11 H 3.851493 3.345387 4.276129 2.213024 1.115185 12 H 2.987727 3.138965 4.036450 2.199342 1.115855 13 H 2.845613 2.206476 2.494309 1.116107 2.198142 14 H 3.474550 2.186753 2.587866 1.116089 2.200535 15 H 1.115002 2.226174 2.668450 2.671350 2.945571 16 H 1.116157 2.201434 2.475556 3.471651 3.859206 17 H 3.956154 3.198941 4.105447 3.076362 2.627593 18 H 3.621603 3.406976 4.320246 3.949888 3.459418 19 H 2.737267 2.184417 2.574307 3.468577 3.907071 20 H 3.519511 2.213507 2.516550 2.833820 3.534722 11 12 13 14 15 11 H 0.000000 12 H 1.793307 0.000000 13 H 2.868077 2.348674 0.000000 14 H 2.370589 3.022821 1.795176 0.000000 15 H 4.055068 2.773191 2.576452 3.752397 0.000000 16 H 4.912856 4.088718 3.783441 4.345567 1.804939 17 H 2.455193 3.679002 4.172011 2.950241 4.738170 18 H 3.721212 4.310005 5.002718 4.193764 4.602727 19 H 4.541538 4.745649 4.349829 3.728867 3.818715 20 H 3.838334 4.568303 3.801343 2.544408 4.396682 16 17 18 19 20 16 H 0.000000 17 H 4.658168 0.000000 18 H 3.985183 1.800309 0.000000 19 H 2.673534 3.042553 2.371415 0.000000 20 H 3.879214 2.373526 2.860634 1.790249 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971524 0.099258 1.225673 2 6 0 -1.395866 -0.882567 0.101164 3 6 0 -0.413601 -0.581548 -1.016194 4 6 0 -0.450464 0.723277 -1.353529 5 1 0 -1.450055 1.169075 -1.500442 6 6 0 0.366325 1.550392 -0.376542 7 6 0 0.431854 0.695826 0.917689 8 1 0 0.799198 1.310605 1.776065 9 6 0 1.392904 -0.481576 0.653897 10 6 0 0.951855 -1.144578 -0.662717 11 1 0 0.916909 -2.256124 -0.579750 12 1 0 1.662280 -0.901421 -1.488128 13 1 0 2.450404 -0.131186 0.585967 14 1 0 1.341318 -1.204980 1.502237 15 1 0 1.379657 1.767059 -0.788178 16 1 0 -0.136541 2.524744 -0.167806 17 1 0 -1.302565 -1.946234 0.423186 18 1 0 -2.452265 -0.718183 -0.218056 19 1 0 -1.704163 0.937660 1.305799 20 1 0 -0.973071 -0.421918 2.212466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6462043 2.5533259 2.4801999 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.2401541186 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 5.99D-06 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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) = -312.054813157 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18402 -10.18273 -10.18221 -10.17860 -10.17385 Alpha occ. eigenvalues -- -10.17245 -10.16813 -10.15937 -0.87852 -0.75532 Alpha occ. eigenvalues -- -0.74466 -0.74313 -0.61071 -0.60929 -0.57510 Alpha occ. eigenvalues -- -0.50133 -0.48515 -0.47232 -0.45608 -0.40347 Alpha occ. eigenvalues -- -0.39656 -0.38866 -0.38385 -0.37437 -0.36074 Alpha occ. eigenvalues -- -0.34517 -0.33951 -0.31034 -0.29546 -0.20230 Alpha virt. eigenvalues -- -0.05851 -0.00199 0.01787 0.01916 0.02333 Alpha virt. eigenvalues -- 0.04069 0.04106 0.04313 0.05036 0.05299 Alpha virt. eigenvalues -- 0.06669 0.08729 0.09079 0.09262 0.09780 Alpha virt. eigenvalues -- 0.10053 0.10262 0.12307 0.13110 0.13470 Alpha virt. eigenvalues -- 0.14009 0.14258 0.14375 0.14992 0.15194 Alpha virt. eigenvalues -- 0.15881 0.16862 0.17371 0.17874 0.18114 Alpha virt. eigenvalues -- 0.18810 0.19593 0.20928 0.21274 0.21634 Alpha virt. eigenvalues -- 0.21816 0.22403 0.22872 0.23527 0.23878 Alpha virt. eigenvalues -- 0.25337 0.25608 0.26381 0.27543 0.28739 Alpha virt. eigenvalues -- 0.29288 0.31548 0.32075 0.33131 0.33829 Alpha virt. eigenvalues -- 0.34638 0.36585 0.37061 0.38620 0.40328 Alpha virt. eigenvalues -- 0.41731 0.44307 0.44857 0.46659 0.47403 Alpha virt. eigenvalues -- 0.47854 0.48841 0.50938 0.51460 0.53859 Alpha virt. eigenvalues -- 0.54931 0.55328 0.56349 0.58082 0.59039 Alpha virt. eigenvalues -- 0.59581 0.61200 0.62573 0.63841 0.64358 Alpha virt. eigenvalues -- 0.64687 0.65106 0.65651 0.66179 0.66752 Alpha virt. eigenvalues -- 0.67036 0.68003 0.68991 0.70234 0.70388 Alpha virt. eigenvalues -- 0.71360 0.72590 0.73147 0.74777 0.75104 Alpha virt. eigenvalues -- 0.76093 0.78930 0.83316 0.86398 0.88039 Alpha virt. eigenvalues -- 0.91402 0.93328 0.93944 0.96756 0.99617 Alpha virt. eigenvalues -- 1.01440 1.02204 1.05367 1.07420 1.08679 Alpha virt. eigenvalues -- 1.12523 1.14573 1.16240 1.18373 1.20769 Alpha virt. eigenvalues -- 1.21059 1.22443 1.23626 1.24433 1.26073 Alpha virt. eigenvalues -- 1.28014 1.29360 1.31029 1.31892 1.33378 Alpha virt. eigenvalues -- 1.35805 1.37194 1.38507 1.40059 1.40674 Alpha virt. eigenvalues -- 1.41489 1.43760 1.44420 1.45616 1.46478 Alpha virt. eigenvalues -- 1.48601 1.50683 1.51560 1.52667 1.57245 Alpha virt. eigenvalues -- 1.64646 1.67342 1.71604 1.73250 1.75914 Alpha virt. eigenvalues -- 1.78463 1.82905 1.84559 1.88407 1.89811 Alpha virt. eigenvalues -- 1.91690 1.92146 1.95313 1.98242 1.99566 Alpha virt. eigenvalues -- 2.02323 2.04790 2.10655 2.13172 2.17009 Alpha virt. eigenvalues -- 2.18081 2.20107 2.22035 2.24578 2.25065 Alpha virt. eigenvalues -- 2.27193 2.31545 2.32244 2.34107 2.36283 Alpha virt. eigenvalues -- 2.38032 2.39744 2.42652 2.47884 2.49102 Alpha virt. eigenvalues -- 2.56544 2.57670 2.58257 2.62119 2.73822 Alpha virt. eigenvalues -- 2.74692 2.76277 2.78225 2.80006 2.82236 Alpha virt. eigenvalues -- 2.84064 2.86094 2.87772 2.88703 2.90477 Alpha virt. eigenvalues -- 2.91076 2.91379 2.95279 2.98587 3.05280 Alpha virt. eigenvalues -- 3.08344 3.13567 3.18907 3.22699 3.24962 Alpha virt. eigenvalues -- 3.31934 3.33679 3.34548 3.36586 3.38126 Alpha virt. eigenvalues -- 3.39121 3.42378 3.45378 3.46386 3.49198 Alpha virt. eigenvalues -- 3.50673 3.52340 3.54414 3.55230 3.56566 Alpha virt. eigenvalues -- 3.57680 3.59482 3.60554 3.61497 3.63185 Alpha virt. eigenvalues -- 3.63434 3.65292 3.67364 3.68205 3.69225 Alpha virt. eigenvalues -- 3.71042 3.73143 3.73716 3.75092 3.76505 Alpha virt. eigenvalues -- 3.77562 3.80241 3.82935 3.86996 3.90304 Alpha virt. eigenvalues -- 3.93552 3.95424 3.97417 4.04374 4.04903 Alpha virt. eigenvalues -- 4.05998 4.18432 4.19360 4.24212 4.25429 Alpha virt. eigenvalues -- 4.33412 4.34775 4.36535 4.37294 4.41354 Alpha virt. eigenvalues -- 4.44882 4.47141 4.63811 4.66075 4.92132 Alpha virt. eigenvalues -- 23.77149 23.83336 23.92720 23.96422 23.99353 Alpha virt. eigenvalues -- 24.03084 24.08140 24.28212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287475 0.116810 0.195033 -0.239850 0.015189 0.078199 2 C 0.116810 5.322094 0.045747 0.231354 0.020829 -0.077753 3 C 0.195033 0.045747 5.853166 -0.367656 -0.149464 0.353668 4 C -0.239850 0.231354 -0.367656 6.051006 0.466359 -0.086895 5 H 0.015189 0.020829 -0.149464 0.466359 0.642012 -0.064831 6 C 0.078199 -0.077753 0.353668 -0.086895 -0.064831 5.529537 7 C 0.151146 -0.021989 -0.051341 -0.237638 -0.016124 0.112882 8 H -0.028801 0.003572 0.005103 0.018407 -0.000342 -0.045984 9 C 0.006643 -0.143814 0.217357 -0.083689 -0.012418 0.038713 10 C -0.099929 0.071214 -0.134217 0.252888 0.032948 -0.296309 11 H -0.000814 0.005969 -0.071612 0.022582 -0.000272 0.002931 12 H -0.006962 0.019506 -0.076289 0.013093 0.000158 0.010799 13 H 0.020952 0.003147 0.002889 0.005448 0.000124 0.002980 14 H 0.002531 0.005898 0.002155 0.002462 0.000227 0.024359 15 H 0.023560 0.010735 -0.029235 -0.048930 0.009444 0.444884 16 H 0.004302 -0.009059 0.008245 -0.029497 -0.017197 0.380171 17 H -0.059028 0.459766 -0.157096 0.077878 0.001043 -0.017286 18 H -0.045076 0.420292 -0.073116 0.029155 0.003270 -0.005202 19 H 0.428658 -0.060070 -0.023215 0.043068 -0.002878 -0.023812 20 H 0.419924 -0.049768 0.008404 0.010637 0.000014 0.012707 7 8 9 10 11 12 1 C 0.151146 -0.028801 0.006643 -0.099929 -0.000814 -0.006962 2 C -0.021989 0.003572 -0.143814 0.071214 0.005969 0.019506 3 C -0.051341 0.005103 0.217357 -0.134217 -0.071612 -0.076289 4 C -0.237638 0.018407 -0.083689 0.252888 0.022582 0.013093 5 H -0.016124 -0.000342 -0.012418 0.032948 -0.000272 0.000158 6 C 0.112882 -0.045984 0.038713 -0.296309 0.002931 0.010799 7 C 5.542519 0.392779 0.149634 0.146356 0.014267 -0.008381 8 H 0.392779 0.616598 -0.020751 0.005359 -0.000114 -0.000204 9 C 0.149634 -0.020751 5.331962 0.008618 -0.060011 -0.031817 10 C 0.146356 0.005359 0.008618 5.643588 0.427685 0.416156 11 H 0.014267 -0.000114 -0.060011 0.427685 0.599196 -0.038120 12 H -0.008381 -0.000204 -0.031817 0.416156 -0.038120 0.601491 13 H -0.048716 -0.005335 0.399055 -0.042822 0.004993 -0.017587 14 H -0.075389 -0.002898 0.451691 -0.077201 -0.016219 0.007579 15 H -0.102466 -0.001672 -0.000899 0.007878 0.000267 0.000123 16 H -0.025847 -0.005423 0.010077 0.006175 0.000038 -0.000120 17 H -0.011501 -0.000158 0.008780 0.016910 0.003279 0.000812 18 H 0.007100 -0.000069 -0.006674 0.019476 0.000220 -0.000513 19 H -0.044863 -0.003031 0.024551 -0.005788 -0.000021 0.000203 20 H -0.045767 -0.004192 -0.003203 -0.002750 -0.000177 0.000008 13 14 15 16 17 18 1 C 0.020952 0.002531 0.023560 0.004302 -0.059028 -0.045076 2 C 0.003147 0.005898 0.010735 -0.009059 0.459766 0.420292 3 C 0.002889 0.002155 -0.029235 0.008245 -0.157096 -0.073116 4 C 0.005448 0.002462 -0.048930 -0.029497 0.077878 0.029155 5 H 0.000124 0.000227 0.009444 -0.017197 0.001043 0.003270 6 C 0.002980 0.024359 0.444884 0.380171 -0.017286 -0.005202 7 C -0.048716 -0.075389 -0.102466 -0.025847 -0.011501 0.007100 8 H -0.005335 -0.002898 -0.001672 -0.005423 -0.000158 -0.000069 9 C 0.399055 0.451691 -0.000899 0.010077 0.008780 -0.006674 10 C -0.042822 -0.077201 0.007878 0.006175 0.016910 0.019476 11 H 0.004993 -0.016219 0.000267 0.000038 0.003279 0.000220 12 H -0.017587 0.007579 0.000123 -0.000120 0.000812 -0.000513 13 H 0.606656 -0.038455 0.003220 -0.000088 -0.000031 0.000105 14 H -0.038455 0.612085 0.000544 -0.000504 -0.000448 -0.000047 15 H 0.003220 0.000544 0.604848 -0.033709 0.000304 0.000104 16 H -0.000088 -0.000504 -0.033709 0.597109 0.000043 -0.000091 17 H -0.000031 -0.000448 0.000304 0.000043 0.624866 -0.034220 18 H 0.000105 -0.000047 0.000104 -0.000091 -0.034220 0.589122 19 H -0.000554 0.000198 0.000104 0.001504 0.007452 -0.016495 20 H 0.000023 0.001558 -0.000228 -0.000365 -0.013837 0.003911 19 20 1 C 0.428658 0.419924 2 C -0.060070 -0.049768 3 C -0.023215 0.008404 4 C 0.043068 0.010637 5 H -0.002878 0.000014 6 C -0.023812 0.012707 7 C -0.044863 -0.045767 8 H -0.003031 -0.004192 9 C 0.024551 -0.003203 10 C -0.005788 -0.002750 11 H -0.000021 -0.000177 12 H 0.000203 0.000008 13 H -0.000554 0.000023 14 H 0.000198 0.001558 15 H 0.000104 -0.000228 16 H 0.001504 -0.000365 17 H 0.007452 -0.013837 18 H -0.016495 0.003911 19 H 0.606240 -0.038724 20 H -0.038724 0.591213 Mulliken charges: 1 1 C -0.269964 2 C -0.374476 3 C 0.441476 4 C -0.130183 5 H 0.071907 6 C -0.373758 7 C 0.173338 8 H 0.077157 9 C -0.283804 10 C -0.396234 11 H 0.105935 12 H 0.110065 13 H 0.103997 14 H 0.099874 15 H 0.111123 16 H 0.114236 17 H 0.092473 18 H 0.108750 19 H 0.107474 20 H 0.110615 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051875 2 C -0.173253 3 C 0.441476 4 C -0.058276 6 C -0.148399 7 C 0.250495 9 C -0.079933 10 C -0.180234 Electronic spatial extent (au): = 770.9409 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1161 Y= 0.1624 Z= 1.5601 Tot= 1.5728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4133 YY= -50.4405 ZZ= -55.0594 XY= -0.6646 XZ= -0.8540 YZ= -0.2071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5577 YY= 1.5306 ZZ= -3.0883 XY= -0.6646 XZ= -0.8540 YZ= -0.2071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3171 YYY= -0.0205 ZZZ= 13.6545 XYY= -0.5298 XXY= 1.9254 XXZ= -1.0818 XZZ= 2.2457 YZZ= -0.3844 YYZ= 3.2831 XYZ= 0.8886 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.1536 YYYY= -363.3067 ZZZZ= -374.4068 XXXY= -0.4910 XXXZ= -1.4599 YYYX= -6.0939 YYYZ= 0.5292 ZZZX= -5.3106 ZZZY= 0.2190 XXYY= -129.8274 XXZZ= -124.8858 YYZZ= -122.7955 XXYZ= -0.4606 YYXZ= -0.4673 ZZXY= -0.6370 N-N= 3.922401541186D+02 E-N=-1.507031737191D+03 KE= 3.103965649076D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007297640 -0.003970638 -0.020082938 2 6 -0.017879401 -0.004652755 0.042592097 3 6 -0.003538383 0.018994274 -0.005080671 4 6 -0.020023338 -0.027644283 -0.010608694 5 1 -0.000055854 0.007323964 0.003844150 6 6 0.035921557 -0.004523877 -0.006299710 7 6 -0.001209869 0.011741234 -0.011967251 8 1 -0.000035497 -0.003146012 0.014027200 9 6 -0.002440843 0.014199906 -0.020243178 10 6 0.013503381 0.000125236 0.020560935 11 1 0.005297578 -0.009519863 -0.008032007 12 1 -0.013968591 0.001957362 -0.003428299 13 1 -0.011531374 -0.004780439 0.004598509 14 1 0.009754974 -0.008816521 0.001213509 15 1 -0.011028162 0.000095508 -0.010179119 16 1 0.005152567 0.009140765 0.011966695 17 1 0.002771832 -0.010850066 -0.004918795 18 1 0.003748173 0.010678350 -0.007695899 19 1 0.002272358 0.011377733 0.005826577 20 1 0.010586532 -0.007729877 0.003906890 ------------------------------------------------------------------- Cartesian Forces: Max 0.042592097 RMS 0.012484341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015659832 RMS 0.005453896 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00372 0.00643 0.01019 0.02341 0.02436 Eigenvalues --- 0.02648 0.03420 0.03781 0.04185 0.04459 Eigenvalues --- 0.04634 0.04849 0.04969 0.05271 0.05680 Eigenvalues --- 0.05787 0.06537 0.07384 0.07416 0.07740 Eigenvalues --- 0.07879 0.07910 0.08176 0.08283 0.08430 Eigenvalues --- 0.08700 0.09204 0.09317 0.10838 0.13137 Eigenvalues --- 0.13814 0.17897 0.18257 0.24912 0.25530 Eigenvalues --- 0.25755 0.26737 0.26952 0.28985 0.29498 Eigenvalues --- 0.29730 0.31777 0.31943 0.31957 0.31962 Eigenvalues --- 0.31964 0.31976 0.31988 0.31999 0.32050 Eigenvalues --- 0.32057 0.32076 0.33210 0.50522 RFO step: Lambda=-1.93572574D-02 EMin= 3.71617445D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04040941 RMS(Int)= 0.00149037 Iteration 2 RMS(Cart)= 0.00166898 RMS(Int)= 0.00078601 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00078601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93277 0.01566 0.00000 0.05745 0.05660 2.98937 R2 2.93986 0.00384 0.00000 0.02341 0.02252 2.96237 R3 2.10948 -0.01287 0.00000 -0.03799 -0.03799 2.07149 R4 2.10888 -0.01356 0.00000 -0.03997 -0.03997 2.06890 R5 2.86837 0.00038 0.00000 -0.00675 -0.00623 2.86214 R6 2.10752 -0.01190 0.00000 -0.03501 -0.03501 2.07251 R7 2.10847 -0.01317 0.00000 -0.03881 -0.03881 2.06965 R8 2.54778 0.01102 0.00000 0.02133 0.02209 2.56988 R9 2.86991 -0.00105 0.00000 -0.00161 -0.00144 2.86847 R10 2.08684 -0.00618 0.00000 -0.01758 -0.01758 2.06926 R11 2.86950 0.00685 0.00000 0.01996 0.02085 2.89035 R12 2.93341 0.00923 0.00000 0.02733 0.02709 2.96049 R13 2.10705 -0.00937 0.00000 -0.02755 -0.02755 2.07950 R14 2.10923 -0.01487 0.00000 -0.04388 -0.04388 2.06535 R15 2.11253 -0.01428 0.00000 -0.04236 -0.04236 2.07017 R16 2.91501 -0.00527 0.00000 -0.02221 -0.02238 2.89263 R17 2.90770 0.01090 0.00000 0.03477 0.03473 2.94243 R18 2.10914 -0.01327 0.00000 -0.03914 -0.03914 2.07000 R19 2.10910 -0.01319 0.00000 -0.03889 -0.03889 2.07021 R20 2.10739 -0.01353 0.00000 -0.03980 -0.03980 2.06759 R21 2.10866 -0.01442 0.00000 -0.04251 -0.04251 2.06615 A1 1.92389 0.00718 0.00000 0.03851 0.03792 1.96182 A2 1.92592 -0.00268 0.00000 -0.01514 -0.01606 1.90986 A3 1.92290 -0.00179 0.00000 -0.00599 -0.00487 1.91803 A4 1.89468 -0.00103 0.00000 0.00613 0.00644 1.90112 A5 1.93413 -0.00335 0.00000 -0.02497 -0.02488 1.90925 A6 1.86124 0.00140 0.00000 -0.00011 -0.00030 1.86094 A7 1.80388 -0.01077 0.00000 -0.06996 -0.06999 1.73389 A8 1.95119 0.00189 0.00000 0.01205 0.01366 1.96485 A9 1.95301 0.00093 0.00000 -0.01177 -0.01213 1.94088 A10 1.92576 0.00416 0.00000 0.03618 0.03593 1.96169 A11 1.95291 0.00595 0.00000 0.03425 0.03279 1.98570 A12 1.87794 -0.00199 0.00000 -0.00024 -0.00114 1.87680 A13 1.93737 0.00196 0.00000 -0.00798 -0.00806 1.92932 A14 1.91450 0.00524 0.00000 0.03351 0.03456 1.94906 A15 2.02820 -0.00455 0.00000 -0.00236 -0.00380 2.02440 A16 2.03614 -0.00379 0.00000 -0.00414 -0.00558 2.03056 A17 1.92994 0.00420 0.00000 0.01102 0.00768 1.93763 A18 1.93114 0.00605 0.00000 0.06344 0.06444 1.99558 A19 1.83307 -0.00723 0.00000 -0.05523 -0.05721 1.77586 A20 1.93603 0.01273 0.00000 0.11853 0.11885 2.05488 A21 1.93208 -0.00447 0.00000 -0.04916 -0.04826 1.88383 A22 1.95672 -0.00290 0.00000 -0.01637 -0.01521 1.94151 A23 1.92162 0.00458 0.00000 0.01916 0.01779 1.93941 A24 1.88479 -0.00272 0.00000 -0.01771 -0.01729 1.86751 A25 1.91568 0.00163 0.00000 0.02311 0.02261 1.93829 A26 1.93403 0.00065 0.00000 -0.00040 -0.00071 1.93333 A27 1.87882 -0.00161 0.00000 -0.00724 -0.00648 1.87234 A28 1.92977 -0.00275 0.00000 -0.01151 -0.01062 1.91915 A29 1.87960 0.00186 0.00000 -0.00703 -0.00796 1.87164 A30 1.92446 0.00031 0.00000 0.00319 0.00322 1.92768 A31 1.87196 -0.00207 0.00000 -0.02232 -0.02354 1.84842 A32 1.94024 -0.00227 0.00000 -0.00801 -0.00766 1.93258 A33 1.91341 0.00307 0.00000 0.01404 0.01452 1.92792 A34 1.93348 0.00280 0.00000 0.00905 0.00911 1.94258 A35 1.93678 -0.00081 0.00000 0.00967 0.01017 1.94695 A36 1.86872 -0.00067 0.00000 -0.00185 -0.00210 1.86662 A37 1.87248 0.00070 0.00000 0.00035 -0.00038 1.87210 A38 1.93763 -0.00301 0.00000 -0.01246 -0.01228 1.92536 A39 1.89597 0.00339 0.00000 0.02124 0.02149 1.91746 A40 1.95498 0.00116 0.00000 -0.00393 -0.00354 1.95144 A41 1.93538 -0.00215 0.00000 -0.00218 -0.00234 1.93304 A42 1.86731 -0.00005 0.00000 -0.00226 -0.00231 1.86500 D1 -0.24611 0.00019 0.00000 -0.01583 -0.01563 -0.26175 D2 1.82493 -0.00028 0.00000 -0.00810 -0.00768 1.81725 D3 -2.35033 -0.00085 0.00000 -0.00820 -0.00816 -2.35849 D4 1.84646 0.00179 0.00000 0.00676 0.00640 1.85286 D5 -2.36568 0.00133 0.00000 0.01449 0.01436 -2.35132 D6 -0.25775 0.00076 0.00000 0.01439 0.01388 -0.24388 D7 -2.38607 0.00079 0.00000 -0.00622 -0.00641 -2.39248 D8 -0.31502 0.00032 0.00000 0.00152 0.00155 -0.31347 D9 1.79290 -0.00025 0.00000 0.00141 0.00107 1.79397 D10 1.12055 0.00189 0.00000 0.00466 0.00312 1.12367 D11 -3.02626 -0.00004 0.00000 0.00555 0.00469 -3.02158 D12 -0.92058 -0.00029 0.00000 0.00466 0.00414 -0.91644 D13 -0.99080 0.00144 0.00000 -0.00420 -0.00513 -0.99594 D14 1.14557 -0.00049 0.00000 -0.00330 -0.00357 1.14200 D15 -3.03193 -0.00074 0.00000 -0.00419 -0.00412 -3.03605 D16 -3.02929 0.00226 0.00000 0.00648 0.00548 -3.02381 D17 -0.89292 0.00033 0.00000 0.00737 0.00704 -0.88588 D18 1.21277 0.00008 0.00000 0.00648 0.00649 1.21926 D19 -0.97955 -0.00044 0.00000 -0.00300 -0.00110 -0.98066 D20 1.28554 -0.00075 0.00000 0.01433 0.01543 1.30098 D21 -3.06815 0.00139 0.00000 0.00467 0.00615 -3.06200 D22 -0.80305 0.00108 0.00000 0.02199 0.02268 -0.78037 D23 1.12473 -0.00281 0.00000 -0.04194 -0.04187 1.08286 D24 -2.89336 -0.00313 0.00000 -0.02462 -0.02534 -2.91869 D25 -0.82092 0.00176 0.00000 0.04207 0.04338 -0.77754 D26 1.40587 0.01092 0.00000 0.13822 0.13912 1.54500 D27 -3.02438 -0.00349 0.00000 0.00446 0.00548 -3.01890 D28 -0.79759 0.00566 0.00000 0.10061 0.10122 -0.69636 D29 -1.03486 -0.00347 0.00000 -0.01657 -0.01705 -1.05190 D30 1.10647 -0.00344 0.00000 -0.02887 -0.02909 1.07738 D31 -3.12809 -0.00319 0.00000 -0.02593 -0.02611 3.12899 D32 1.18004 0.00016 0.00000 0.00010 -0.00028 1.17975 D33 -2.96182 0.00020 0.00000 -0.01220 -0.01233 -2.97416 D34 -0.91319 0.00045 0.00000 -0.00926 -0.00935 -0.92254 D35 -0.39749 -0.00460 0.00000 -0.11842 -0.11677 -0.51426 D36 1.72007 -0.00553 0.00000 -0.10701 -0.10796 1.61211 D37 -2.47104 -0.00355 0.00000 -0.08390 -0.08544 -2.55648 D38 1.88573 -0.00129 0.00000 -0.06282 -0.06004 1.82569 D39 -2.27990 -0.00222 0.00000 -0.05141 -0.05123 -2.33113 D40 -0.18782 -0.00023 0.00000 -0.02830 -0.02871 -0.21653 D41 -0.76705 0.00622 0.00000 0.10040 0.09929 -0.66776 D42 -2.90595 0.00613 0.00000 0.09298 0.09207 -2.81389 D43 1.27359 0.00623 0.00000 0.10028 0.09919 1.37278 D44 -2.87100 -0.00306 0.00000 0.00056 0.00033 -2.87067 D45 1.27328 -0.00315 0.00000 -0.00686 -0.00689 1.26640 D46 -0.83036 -0.00305 0.00000 0.00043 0.00024 -0.83012 D47 1.31352 -0.00083 0.00000 0.02068 0.02023 1.33375 D48 -0.82538 -0.00092 0.00000 0.01326 0.01301 -0.81238 D49 -2.92903 -0.00083 0.00000 0.02056 0.02013 -2.90890 D50 1.18275 -0.00084 0.00000 0.00812 0.00792 1.19068 D51 -2.98436 -0.00010 0.00000 0.00012 -0.00015 -2.98451 D52 -0.92165 -0.00037 0.00000 0.00178 0.00166 -0.91999 D53 -0.88175 -0.00289 0.00000 -0.01147 -0.01097 -0.89273 D54 1.23432 -0.00214 0.00000 -0.01947 -0.01905 1.21527 D55 -2.98615 -0.00242 0.00000 -0.01781 -0.01724 -3.00339 D56 -2.98874 -0.00087 0.00000 0.00502 0.00493 -2.98380 D57 -0.87266 -0.00012 0.00000 -0.00297 -0.00314 -0.87580 D58 1.19005 -0.00040 0.00000 -0.00131 -0.00133 1.18872 D59 -0.21186 -0.00511 0.00000 -0.04550 -0.04549 -0.25736 D60 -2.34240 -0.00255 0.00000 -0.02780 -0.02785 -2.37026 D61 1.85604 -0.00180 0.00000 -0.02083 -0.02102 1.83502 D62 -2.33219 -0.00268 0.00000 -0.02691 -0.02666 -2.35885 D63 1.82045 -0.00012 0.00000 -0.00921 -0.00903 1.81143 D64 -0.26429 0.00063 0.00000 -0.00224 -0.00219 -0.26648 D65 1.87765 -0.00313 0.00000 -0.03666 -0.03670 1.84095 D66 -0.25289 -0.00057 0.00000 -0.01896 -0.01907 -0.27195 D67 -2.33763 0.00018 0.00000 -0.01199 -0.01223 -2.34986 Item Value Threshold Converged? Maximum Force 0.015660 0.000450 NO RMS Force 0.005454 0.000300 NO Maximum Displacement 0.197292 0.001800 NO RMS Displacement 0.040668 0.001200 NO Predicted change in Energy=-1.134352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010270 -0.005322 0.022112 2 6 0 -0.036485 0.008341 1.603271 3 6 0 1.450045 0.001486 1.893331 4 6 0 2.047445 -1.065408 1.298157 5 1 0 1.531129 -2.026436 1.392401 6 6 0 2.487909 -0.723488 -0.126091 7 6 0 1.429571 0.356122 -0.536795 8 1 0 1.403294 0.458184 -1.627199 9 6 0 1.851832 1.675782 0.113808 10 6 0 2.080750 1.354887 1.620156 11 1 0 1.640305 2.117277 2.269676 12 1 0 3.148912 1.320334 1.850971 13 1 0 2.763354 2.064126 -0.353323 14 1 0 1.074583 2.435738 -0.022157 15 1 0 3.513464 -0.351207 -0.269541 16 1 0 2.387222 -1.625364 -0.735179 17 1 0 -0.535943 0.899578 2.002072 18 1 0 -0.566090 -0.868179 1.991503 19 1 0 -0.272779 -0.999608 -0.342437 20 1 0 -0.727860 0.697014 -0.378528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581909 0.000000 3 C 2.361029 1.514580 0.000000 4 C 2.627196 2.364063 1.359920 0.000000 5 H 2.876736 2.577245 2.090448 1.095006 0.000000 6 C 2.583877 3.146240 2.383445 1.529509 2.217864 7 C 1.567621 2.617279 2.455951 2.401992 3.067360 8 H 2.208071 3.565285 3.550336 3.360650 3.912501 9 C 2.495169 2.926534 2.476167 2.992503 3.929895 10 C 2.948017 2.509214 1.517929 2.441848 3.433264 11 H 3.494851 2.775488 2.157408 3.352477 4.236967 12 H 3.866932 3.453901 2.151117 2.685256 3.745448 13 H 3.464540 3.986679 3.320650 3.610249 4.615044 14 H 2.663361 3.125499 3.120200 3.866227 4.703233 15 H 3.532289 4.029743 3.010001 2.262073 3.081898 16 H 2.974547 3.743219 3.230171 2.136224 2.328165 17 H 2.244423 1.096725 2.182324 3.321228 3.634012 18 H 2.226031 1.095214 2.197898 2.711123 2.469576 19 H 1.096183 2.203990 2.994823 2.842413 2.705203 20 H 1.094817 2.209026 3.223100 3.690491 3.956817 6 7 8 9 10 6 C 0.000000 7 C 1.566626 0.000000 8 H 2.196830 1.095485 0.000000 9 C 2.493721 1.530716 2.171367 0.000000 10 C 2.744959 2.464550 3.436326 1.557069 0.000000 11 H 3.811571 3.319993 4.241980 2.210753 1.094124 12 H 2.919402 3.096331 3.985994 2.196929 1.093361 13 H 2.810391 2.174837 2.459994 1.095397 2.205354 14 H 3.462514 2.171559 2.568059 1.095507 2.208575 15 H 1.100424 2.216833 2.636506 2.648899 2.921367 16 H 1.092935 2.209692 2.470827 3.450361 3.810962 17 H 4.038205 3.256445 4.138487 3.141577 2.683328 18 H 3.719146 3.445847 4.328130 3.980430 3.476447 19 H 2.782884 2.184897 2.566124 3.446714 3.864520 20 H 3.524589 2.189924 2.481540 2.802712 3.509392 11 12 13 14 15 11 H 0.000000 12 H 1.756795 0.000000 13 H 2.853802 2.358134 0.000000 14 H 2.382007 3.009248 1.760600 0.000000 15 H 4.006216 2.724614 2.530518 3.711658 0.000000 16 H 4.857407 3.993180 3.728221 4.327120 1.763155 17 H 2.508078 3.711876 4.217750 3.008502 4.808574 18 H 3.722702 4.313998 5.018149 4.202677 4.692796 19 H 4.494218 4.679865 4.313315 3.703992 3.842053 20 H 3.826008 4.515369 3.749427 2.529617 4.370295 16 17 18 19 20 16 H 0.000000 17 H 4.734212 0.000000 18 H 4.090253 1.768046 0.000000 19 H 2.760692 3.028677 2.355966 0.000000 20 H 3.901843 2.396898 2.844828 1.756966 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872320 0.298310 1.242170 2 6 0 -1.632726 -0.494586 0.103954 3 6 0 -0.602967 -0.386070 -1.001384 4 6 0 -0.301544 0.917177 -1.246479 5 1 0 -1.148173 1.609273 -1.303590 6 6 0 0.842674 1.393517 -0.350230 7 6 0 0.648850 0.495627 0.918841 8 1 0 1.173499 0.937312 1.773092 9 6 0 1.226620 -0.883495 0.591282 10 6 0 0.578467 -1.307890 -0.759366 11 1 0 0.249012 -2.351091 -0.742088 12 1 0 1.295813 -1.215491 -1.579314 13 1 0 2.318168 -0.837647 0.511814 14 1 0 0.994224 -1.595757 1.390537 15 1 0 1.867734 1.313538 -0.742391 16 1 0 0.671109 2.447392 -0.116947 17 1 0 -1.839465 -1.535204 0.381766 18 1 0 -2.590397 -0.020878 -0.136797 19 1 0 -1.338053 1.281707 1.374986 20 1 0 -0.975793 -0.228687 2.196210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7010566 2.5307143 2.4309950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.1475911138 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 5.66D-06 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/422285/Gau-2252668.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.989222 -0.025653 -0.018124 0.143012 Ang= -16.84 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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) = -312.065872207 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003134879 0.001145813 -0.009497151 2 6 -0.000026320 -0.000953442 0.014207701 3 6 0.005237936 0.002157532 -0.006364183 4 6 -0.005381284 -0.002061422 -0.000433119 5 1 0.001100332 0.002762428 -0.001096287 6 6 0.008323404 -0.005588019 0.005486805 7 6 -0.002839837 0.004850050 -0.001164780 8 1 -0.001980135 -0.001468440 0.000725426 9 6 -0.000566618 0.001275702 -0.006076205 10 6 0.000098176 -0.002245136 0.007683857 11 1 0.000232344 0.000207228 -0.001544937 12 1 -0.001639906 -0.000472475 -0.001026604 13 1 -0.000370931 -0.000148880 0.001470447 14 1 0.000527959 -0.001413536 0.001167163 15 1 -0.003852860 0.001083033 -0.000379162 16 1 0.001880680 -0.000006824 0.000363288 17 1 0.000217957 -0.001224458 -0.001686090 18 1 0.000893925 0.000629548 -0.003143091 19 1 0.000082641 0.000801945 0.002092313 20 1 0.001197416 0.000669354 -0.000785390 ------------------------------------------------------------------- Cartesian Forces: Max 0.014207701 RMS 0.003531968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006457914 RMS 0.001306821 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-02 DEPred=-1.13D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 5.0454D-01 1.2589D+00 Trust test= 9.75D-01 RLast= 4.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00653 0.01087 0.02335 0.02385 Eigenvalues --- 0.02603 0.03386 0.03755 0.04196 0.04511 Eigenvalues --- 0.04703 0.04852 0.05102 0.05356 0.05740 Eigenvalues --- 0.05849 0.06492 0.07065 0.07196 0.07422 Eigenvalues --- 0.07558 0.07768 0.08034 0.08208 0.08228 Eigenvalues --- 0.08700 0.09343 0.09558 0.11034 0.13292 Eigenvalues --- 0.14051 0.17813 0.19200 0.23800 0.25429 Eigenvalues --- 0.25802 0.26003 0.26761 0.28726 0.29461 Eigenvalues --- 0.29791 0.31301 0.31802 0.31948 0.31961 Eigenvalues --- 0.31965 0.31972 0.31991 0.32015 0.32040 Eigenvalues --- 0.32055 0.32551 0.33398 0.50389 RFO step: Lambda=-1.80638781D-03 EMin= 3.87721428D-03 Quartic linear search produced a step of 0.15354. Iteration 1 RMS(Cart)= 0.02407840 RMS(Int)= 0.00047804 Iteration 2 RMS(Cart)= 0.00046403 RMS(Int)= 0.00022070 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00022070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98937 0.00614 0.00869 0.02364 0.03225 3.02163 R2 2.96237 -0.00090 0.00346 -0.00147 0.00171 2.96408 R3 2.07149 -0.00145 -0.00583 -0.00145 -0.00728 2.06420 R4 2.06890 -0.00009 -0.00614 0.00361 -0.00253 2.06637 R5 2.86214 0.00006 -0.00096 -0.00233 -0.00303 2.85911 R6 2.07251 -0.00171 -0.00538 -0.00265 -0.00803 2.06448 R7 2.06965 -0.00205 -0.00596 -0.00352 -0.00948 2.06017 R8 2.56988 -0.00158 0.00339 -0.00865 -0.00510 2.56477 R9 2.86847 -0.00291 -0.00022 -0.00946 -0.00965 2.85882 R10 2.06926 -0.00304 -0.00270 -0.00874 -0.01144 2.05782 R11 2.89035 -0.00219 0.00320 -0.01637 -0.01299 2.87736 R12 2.96049 0.00646 0.00416 0.02739 0.03142 2.99191 R13 2.07950 -0.00318 -0.00423 -0.00862 -0.01285 2.06665 R14 2.06535 -0.00037 -0.00674 0.00299 -0.00375 2.06160 R15 2.07017 -0.00081 -0.00650 0.00124 -0.00526 2.06490 R16 2.89263 -0.00083 -0.00344 -0.00079 -0.00428 2.88836 R17 2.94243 0.00319 0.00533 0.01182 0.01711 2.95954 R18 2.07000 -0.00099 -0.00601 0.00031 -0.00570 2.06430 R19 2.07021 -0.00150 -0.00597 -0.00156 -0.00753 2.06268 R20 2.06759 -0.00087 -0.00611 0.00081 -0.00530 2.06230 R21 2.06615 -0.00180 -0.00653 -0.00228 -0.00880 2.05735 A1 1.96182 -0.00158 0.00582 -0.00826 -0.00299 1.95883 A2 1.90986 -0.00136 -0.00247 -0.01693 -0.01946 1.89040 A3 1.91803 0.00203 -0.00075 0.01575 0.01542 1.93346 A4 1.90112 0.00138 0.00099 0.00599 0.00711 1.90823 A5 1.90925 -0.00054 -0.00382 -0.00523 -0.00895 1.90031 A6 1.86094 0.00015 -0.00005 0.00953 0.00947 1.87041 A7 1.73389 -0.00008 -0.01075 0.00140 -0.00946 1.72443 A8 1.96485 -0.00045 0.00210 -0.00778 -0.00528 1.95957 A9 1.94088 -0.00174 -0.00186 -0.02166 -0.02361 1.91727 A10 1.96169 0.00037 0.00552 0.00899 0.01445 1.97613 A11 1.98570 0.00099 0.00503 0.00580 0.01031 1.99600 A12 1.87680 0.00077 -0.00017 0.01126 0.01063 1.88743 A13 1.92932 0.00119 -0.00124 0.00049 -0.00111 1.92821 A14 1.94906 -0.00032 0.00531 0.00263 0.00822 1.95728 A15 2.02440 0.00026 -0.00058 0.01290 0.01198 2.03638 A16 2.03056 0.00067 -0.00086 0.01190 0.01083 2.04139 A17 1.93763 0.00134 0.00118 -0.00811 -0.00779 1.92984 A18 1.99558 -0.00084 0.00989 -0.00256 0.00764 2.00322 A19 1.77586 -0.00101 -0.00878 -0.00096 -0.01055 1.76531 A20 2.05488 0.00150 0.01825 -0.00481 0.01341 2.06829 A21 1.88383 -0.00008 -0.00741 0.01218 0.00498 1.88880 A22 1.94151 -0.00106 -0.00234 -0.02255 -0.02459 1.91692 A23 1.93941 0.00099 0.00273 0.01695 0.01981 1.95922 A24 1.86751 -0.00026 -0.00265 0.00153 -0.00109 1.86642 A25 1.93829 0.00107 0.00347 0.02260 0.02582 1.96411 A26 1.93333 -0.00139 -0.00011 -0.01831 -0.01841 1.91492 A27 1.87234 0.00017 -0.00100 -0.01131 -0.01216 1.86018 A28 1.91915 0.00065 -0.00163 0.00612 0.00482 1.92397 A29 1.87164 -0.00146 -0.00122 -0.01339 -0.01461 1.85703 A30 1.92768 0.00096 0.00049 0.01437 0.01474 1.94242 A31 1.84842 -0.00016 -0.00361 -0.00220 -0.00614 1.84227 A32 1.93258 0.00075 -0.00118 0.01205 0.01096 1.94354 A33 1.92792 0.00006 0.00223 -0.00033 0.00191 1.92984 A34 1.94258 -0.00090 0.00140 -0.00752 -0.00605 1.93654 A35 1.94695 -0.00009 0.00156 -0.01031 -0.00863 1.93831 A36 1.86662 0.00035 -0.00032 0.00827 0.00782 1.87444 A37 1.87210 -0.00011 -0.00006 -0.00423 -0.00451 1.86759 A38 1.92536 0.00089 -0.00188 0.01291 0.01110 1.93646 A39 1.91746 -0.00016 0.00330 -0.00430 -0.00100 1.91646 A40 1.95144 -0.00062 -0.00054 -0.00713 -0.00758 1.94386 A41 1.93304 -0.00044 -0.00036 -0.00486 -0.00523 1.92781 A42 1.86500 0.00044 -0.00035 0.00768 0.00726 1.87226 D1 -0.26175 0.00031 -0.00240 0.03479 0.03236 -0.22938 D2 1.81725 0.00050 -0.00118 0.04277 0.04158 1.85884 D3 -2.35849 -0.00006 -0.00125 0.03635 0.03504 -2.32344 D4 1.85286 0.00007 0.00098 0.02516 0.02608 1.87894 D5 -2.35132 0.00027 0.00220 0.03314 0.03530 -2.31602 D6 -0.24388 -0.00030 0.00213 0.02672 0.02876 -0.21512 D7 -2.39248 0.00064 -0.00098 0.03592 0.03489 -2.35759 D8 -0.31347 0.00083 0.00024 0.04389 0.04411 -0.26937 D9 1.79397 0.00027 0.00016 0.03748 0.03757 1.83154 D10 1.12367 -0.00184 0.00048 -0.04781 -0.04774 1.07594 D11 -3.02158 -0.00123 0.00072 -0.03707 -0.03670 -3.05828 D12 -0.91644 -0.00077 0.00064 -0.03735 -0.03680 -0.95324 D13 -0.99594 -0.00005 -0.00079 -0.02516 -0.02613 -1.02207 D14 1.14200 0.00056 -0.00055 -0.01443 -0.01510 1.12690 D15 -3.03605 0.00102 -0.00063 -0.01471 -0.01519 -3.05124 D16 -3.02381 -0.00071 0.00084 -0.03702 -0.03645 -3.06026 D17 -0.88588 -0.00010 0.00108 -0.02629 -0.02542 -0.91129 D18 1.21926 0.00036 0.00100 -0.02657 -0.02551 1.19375 D19 -0.98066 -0.00029 -0.00017 -0.03096 -0.03062 -1.01128 D20 1.30098 0.00081 0.00237 -0.01075 -0.00810 1.29287 D21 -3.06200 0.00012 0.00094 -0.02649 -0.02511 -3.08712 D22 -0.78037 0.00122 0.00348 -0.00629 -0.00259 -0.78296 D23 1.08286 -0.00195 -0.00643 -0.05306 -0.05955 1.02331 D24 -2.91869 -0.00086 -0.00389 -0.03286 -0.03703 -2.95572 D25 -0.77754 0.00062 0.00666 0.02911 0.03609 -0.74145 D26 1.54500 0.00143 0.02136 0.02866 0.05017 1.59517 D27 -3.01890 -0.00025 0.00084 0.01379 0.01485 -3.00405 D28 -0.69636 0.00056 0.01554 0.01334 0.02894 -0.66742 D29 -1.05190 -0.00124 -0.00262 -0.01200 -0.01465 -1.06655 D30 1.07738 -0.00153 -0.00447 -0.01567 -0.02016 1.05721 D31 3.12899 -0.00055 -0.00401 -0.00112 -0.00510 3.12389 D32 1.17975 0.00038 -0.00004 0.00252 0.00240 1.18215 D33 -2.97416 0.00009 -0.00189 -0.00115 -0.00312 -2.97727 D34 -0.92254 0.00108 -0.00144 0.01340 0.01195 -0.91059 D35 -0.51426 -0.00126 -0.01793 -0.02503 -0.04232 -0.55657 D36 1.61211 -0.00250 -0.01658 -0.05704 -0.07376 1.53835 D37 -2.55648 -0.00186 -0.01312 -0.04848 -0.06158 -2.61806 D38 1.82569 0.00025 -0.00922 -0.01818 -0.02676 1.79893 D39 -2.33113 -0.00099 -0.00787 -0.05019 -0.05820 -2.38933 D40 -0.21653 -0.00035 -0.00441 -0.04164 -0.04603 -0.26255 D41 -0.66776 0.00036 0.01525 0.02717 0.04257 -0.62519 D42 -2.81389 0.00094 0.01414 0.03077 0.04480 -2.76909 D43 1.37278 0.00029 0.01523 0.01798 0.03309 1.40587 D44 -2.87067 -0.00022 0.00005 0.04579 0.04596 -2.82471 D45 1.26640 0.00036 -0.00106 0.04939 0.04818 1.31458 D46 -0.83012 -0.00029 0.00004 0.03660 0.03648 -0.79365 D47 1.33375 0.00015 0.00311 0.04753 0.05076 1.38451 D48 -0.81238 0.00073 0.00200 0.05112 0.05299 -0.75939 D49 -2.90890 0.00008 0.00309 0.03833 0.04128 -2.86762 D50 1.19068 0.00099 0.00122 0.01547 0.01667 1.20734 D51 -2.98451 0.00022 -0.00002 0.01178 0.01168 -2.97282 D52 -0.91999 0.00117 0.00025 0.02939 0.02967 -0.89032 D53 -0.89273 0.00041 -0.00169 0.00206 0.00051 -0.89222 D54 1.21527 -0.00035 -0.00292 -0.00164 -0.00448 1.21080 D55 -3.00339 0.00059 -0.00265 0.01597 0.01351 -2.98988 D56 -2.98380 -0.00003 0.00076 -0.00542 -0.00474 -2.98854 D57 -0.87580 -0.00080 -0.00048 -0.00912 -0.00972 -0.88552 D58 1.18872 0.00014 -0.00020 0.00849 0.00826 1.19698 D59 -0.25736 0.00046 -0.00698 0.00544 -0.00149 -0.25885 D60 -2.37026 -0.00020 -0.00428 -0.00343 -0.00768 -2.37794 D61 1.83502 -0.00005 -0.00323 -0.00518 -0.00842 1.82660 D62 -2.35885 0.00016 -0.00409 -0.00357 -0.00759 -2.36645 D63 1.81143 -0.00050 -0.00139 -0.01244 -0.01378 1.79765 D64 -0.26648 -0.00036 -0.00034 -0.01420 -0.01452 -0.28100 D65 1.84095 0.00038 -0.00564 -0.00209 -0.00771 1.83324 D66 -0.27195 -0.00028 -0.00293 -0.01096 -0.01390 -0.28585 D67 -2.34986 -0.00013 -0.00188 -0.01272 -0.01464 -2.36450 Item Value Threshold Converged? Maximum Force 0.006458 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.140577 0.001800 NO RMS Displacement 0.024104 0.001200 NO Predicted change in Energy=-1.189107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002526 0.015735 0.021555 2 6 0 -0.036904 0.005363 1.620128 3 6 0 1.452920 0.000042 1.883727 4 6 0 2.035466 -1.075108 1.294883 5 1 0 1.512098 -2.026565 1.376322 6 6 0 2.508331 -0.725115 -0.109509 7 6 0 1.424582 0.346099 -0.539241 8 1 0 1.383317 0.426081 -1.628228 9 6 0 1.848498 1.668753 0.098764 10 6 0 2.084674 1.347786 1.613339 11 1 0 1.652248 2.117261 2.255131 12 1 0 3.150430 1.306088 1.831743 13 1 0 2.757252 2.060392 -0.363924 14 1 0 1.068321 2.421952 -0.025490 15 1 0 3.511700 -0.308145 -0.233599 16 1 0 2.461612 -1.627996 -0.720080 17 1 0 -0.543627 0.882544 2.029135 18 1 0 -0.559296 -0.883914 1.973429 19 1 0 -0.311977 -0.969381 -0.334775 20 1 0 -0.716194 0.741988 -0.377104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598976 0.000000 3 C 2.363526 1.512974 0.000000 4 C 2.639075 2.359644 1.357220 0.000000 5 H 2.881054 2.566628 2.090000 1.088952 0.000000 6 C 2.621153 3.162826 2.369122 1.522634 2.212227 7 C 1.568525 2.629623 2.447720 2.399379 3.050668 8 H 2.193337 3.570133 3.538387 3.350141 3.880642 9 C 2.482886 2.938734 2.475313 2.999072 3.924373 10 C 2.943559 2.510625 1.512824 2.444228 3.430782 11 H 3.484759 2.777872 2.158769 3.355615 4.238306 12 H 3.857839 3.449024 2.142428 2.683553 3.741406 13 H 3.456239 3.995862 3.316362 3.619941 4.613251 14 H 2.634161 3.125617 3.107841 3.861111 4.685224 15 H 3.538331 4.015866 2.969280 2.259149 3.089211 16 H 3.053498 3.793022 3.232302 2.132454 2.335666 17 H 2.252670 1.092475 2.187728 3.320128 3.621476 18 H 2.220174 1.090196 2.199645 2.688823 2.439848 19 H 1.092330 2.201690 2.996064 2.859624 2.715280 20 H 1.093478 2.234500 3.219767 3.697162 3.962913 6 7 8 9 10 6 C 0.000000 7 C 1.583251 0.000000 8 H 2.213011 1.092700 0.000000 9 C 2.491859 1.528454 2.177873 0.000000 10 C 2.728481 2.464285 3.442267 1.566122 0.000000 11 H 3.795194 3.316227 4.244159 2.211242 1.091321 12 H 2.882106 3.085725 3.983529 2.197674 1.088703 13 H 2.808155 2.178428 2.481358 1.092380 2.206748 14 H 3.461895 2.167954 2.579048 1.091523 2.207389 15 H 1.093623 2.208510 2.648413 2.604771 2.861763 16 H 1.090950 2.237226 2.491321 3.451806 3.800289 17 H 4.058672 3.279966 4.159059 3.172810 2.701353 18 H 3.711359 3.429608 4.296715 3.978436 3.478609 19 H 2.839815 2.188134 2.548402 3.437348 3.861133 20 H 3.552684 2.183102 2.464356 2.768210 3.489085 11 12 13 14 15 11 H 0.000000 12 H 1.755508 0.000000 13 H 2.843187 2.354680 0.000000 14 H 2.373824 3.004937 1.760043 0.000000 15 H 3.941311 2.646111 2.489205 3.669719 0.000000 16 H 4.851174 3.949065 3.717318 4.338869 1.755379 17 H 2.529322 3.723495 4.243803 3.031442 4.794099 18 H 3.738627 4.310249 5.013147 4.192083 4.666421 19 H 4.482538 4.675449 4.312834 3.674509 3.881749 20 H 3.798625 4.488652 3.715264 2.475965 4.358722 16 17 18 19 20 16 H 0.000000 17 H 4.784606 0.000000 18 H 4.115158 1.767405 0.000000 19 H 2.876635 3.011869 2.322989 0.000000 20 H 3.979058 2.416510 2.862374 1.758968 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876580 0.218453 1.265284 2 6 0 -1.659907 -0.443480 0.038513 3 6 0 -0.597813 -0.284526 -1.027216 4 6 0 -0.262438 1.022599 -1.172111 5 1 0 -1.077587 1.744641 -1.170043 6 6 0 0.907539 1.378492 -0.264968 7 6 0 0.650130 0.409889 0.960687 8 1 0 1.159716 0.784322 1.851818 9 6 0 1.187770 -0.960177 0.548335 10 6 0 0.542373 -1.262214 -0.846289 11 1 0 0.186323 -2.292139 -0.905134 12 1 0 1.273798 -1.127122 -1.641299 13 1 0 2.278100 -0.956023 0.481580 14 1 0 0.908605 -1.718461 1.282157 15 1 0 1.923611 1.235935 -0.643498 16 1 0 0.816392 2.429548 0.012785 17 1 0 -1.925011 -1.485779 0.230437 18 1 0 -2.578674 0.110166 -0.156096 19 1 0 -1.327917 1.190542 1.476285 20 1 0 -0.983799 -0.389850 2.167595 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7053489 2.5171448 2.4321273 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.0691125431 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 5.57D-06 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/422285/Gau-2252668.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999156 -0.036483 0.005447 0.018071 Ang= -4.71 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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) = -312.067243974 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001284438 -0.000957955 -0.003269297 2 6 0.002023148 0.001440552 0.004939083 3 6 -0.000460018 -0.000044640 -0.001104215 4 6 0.000029263 0.002941888 -0.000513218 5 1 -0.000493691 -0.000044653 -0.000592697 6 6 0.000062652 -0.004708561 0.002489643 7 6 -0.001975576 0.002452972 -0.000720820 8 1 -0.000295154 -0.000570294 -0.000950293 9 6 0.000307400 -0.000865684 -0.001822012 10 6 -0.001433969 -0.001811485 0.002426639 11 1 -0.000352521 0.000658655 -0.000076095 12 1 0.001106813 -0.000082891 -0.000126414 13 1 0.000825311 0.000356522 0.000236253 14 1 -0.000766959 0.000389606 0.000435349 15 1 0.000114858 0.001417355 0.000495535 16 1 0.000623875 -0.000088632 -0.001422673 17 1 -0.000659564 0.000690959 -0.000191019 18 1 0.000350349 -0.001139774 -0.000474989 19 1 -0.000671399 -0.000785364 0.000096528 20 1 0.000380743 0.000751425 0.000144712 ------------------------------------------------------------------- Cartesian Forces: Max 0.004939083 RMS 0.001431684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003075562 RMS 0.000579984 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.37D-03 DEPred=-1.19D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 8.4853D-01 8.4530D-01 Trust test= 1.15D+00 RLast= 2.82D-01 DXMaxT set to 8.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00391 0.00666 0.00919 0.02322 0.02416 Eigenvalues --- 0.02629 0.03374 0.03702 0.04083 0.04506 Eigenvalues --- 0.04792 0.04912 0.05146 0.05469 0.05759 Eigenvalues --- 0.05928 0.06519 0.06810 0.06996 0.07218 Eigenvalues --- 0.07493 0.07675 0.08005 0.08177 0.08363 Eigenvalues --- 0.08663 0.09442 0.09605 0.11107 0.13423 Eigenvalues --- 0.14084 0.17706 0.19277 0.21771 0.25495 Eigenvalues --- 0.25744 0.25827 0.26765 0.28698 0.29586 Eigenvalues --- 0.29889 0.31799 0.31947 0.31953 0.31962 Eigenvalues --- 0.31971 0.31986 0.32015 0.32039 0.32054 Eigenvalues --- 0.32369 0.33093 0.33532 0.50216 RFO step: Lambda=-4.34258833D-04 EMin= 3.91391834D-03 Quartic linear search produced a step of 0.30981. Iteration 1 RMS(Cart)= 0.01550512 RMS(Int)= 0.00025953 Iteration 2 RMS(Cart)= 0.00026929 RMS(Int)= 0.00008113 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02163 0.00308 0.00999 0.01226 0.02220 3.04383 R2 2.96408 -0.00094 0.00053 -0.00141 -0.00095 2.96313 R3 2.06420 0.00087 -0.00226 0.00409 0.00184 2.06604 R4 2.06637 0.00020 -0.00078 0.00077 -0.00002 2.06636 R5 2.85911 -0.00179 -0.00094 -0.00946 -0.01034 2.84876 R6 2.06448 0.00079 -0.00249 0.00389 0.00140 2.06588 R7 2.06017 0.00061 -0.00294 0.00330 0.00036 2.06053 R8 2.56477 -0.00077 -0.00158 -0.00122 -0.00275 2.56202 R9 2.85882 -0.00135 -0.00299 -0.00536 -0.00834 2.85048 R10 2.05782 0.00023 -0.00354 0.00216 -0.00138 2.05644 R11 2.87736 -0.00093 -0.00403 -0.00447 -0.00845 2.86891 R12 2.99191 0.00193 0.00973 0.00473 0.01444 3.00635 R13 2.06665 0.00059 -0.00398 0.00373 -0.00025 2.06640 R14 2.06160 0.00084 -0.00116 0.00351 0.00235 2.06394 R15 2.06490 0.00092 -0.00163 0.00403 0.00240 2.06730 R16 2.88836 0.00011 -0.00132 0.00210 0.00078 2.88914 R17 2.95954 0.00163 0.00530 0.00693 0.01223 2.97177 R18 2.06430 0.00071 -0.00177 0.00327 0.00150 2.06580 R19 2.06268 0.00077 -0.00233 0.00371 0.00138 2.06406 R20 2.06230 0.00056 -0.00164 0.00257 0.00093 2.06323 R21 2.05735 0.00106 -0.00273 0.00503 0.00230 2.05965 A1 1.95883 -0.00033 -0.00093 0.00305 0.00199 1.96082 A2 1.89040 -0.00014 -0.00603 0.00247 -0.00363 1.88677 A3 1.93346 0.00004 0.00478 -0.00841 -0.00356 1.92989 A4 1.90823 0.00045 0.00220 0.00955 0.01179 1.92002 A5 1.90031 -0.00012 -0.00277 -0.00906 -0.01182 1.88848 A6 1.87041 0.00013 0.00293 0.00277 0.00575 1.87616 A7 1.72443 -0.00005 -0.00293 -0.00333 -0.00634 1.71809 A8 1.95957 0.00002 -0.00164 0.00065 -0.00088 1.95870 A9 1.91727 -0.00065 -0.00731 -0.00647 -0.01390 1.90337 A10 1.97613 0.00027 0.00448 0.00911 0.01357 1.98971 A11 1.99600 -0.00009 0.00319 -0.00796 -0.00501 1.99099 A12 1.88743 0.00040 0.00329 0.00654 0.00971 1.89714 A13 1.92821 0.00020 -0.00034 -0.00162 -0.00201 1.92619 A14 1.95728 0.00020 0.00255 -0.00170 0.00093 1.95821 A15 2.03638 -0.00030 0.00371 -0.00056 0.00300 2.03938 A16 2.04139 -0.00022 0.00335 -0.00180 0.00160 2.04299 A17 1.92984 0.00138 -0.00241 0.00767 0.00500 1.93484 A18 2.00322 -0.00085 0.00237 -0.00463 -0.00213 2.00109 A19 1.76531 -0.00053 -0.00327 -0.00522 -0.00881 1.75650 A20 2.06829 -0.00018 0.00415 -0.01023 -0.00648 2.06181 A21 1.88880 0.00109 0.00154 0.02201 0.02362 1.91243 A22 1.91692 -0.00032 -0.00762 -0.01198 -0.01969 1.89723 A23 1.95922 -0.00012 0.00614 0.00152 0.00777 1.96700 A24 1.86642 0.00005 -0.00034 0.00396 0.00364 1.87006 A25 1.96411 -0.00034 0.00800 -0.00388 0.00400 1.96811 A26 1.91492 0.00006 -0.00570 0.00278 -0.00293 1.91199 A27 1.86018 0.00004 -0.00377 -0.00077 -0.00449 1.85569 A28 1.92397 0.00018 0.00149 0.00045 0.00207 1.92604 A29 1.85703 -0.00032 -0.00453 -0.00647 -0.01098 1.84605 A30 1.94242 0.00038 0.00457 0.00782 0.01237 1.95479 A31 1.84227 0.00006 -0.00190 0.00338 0.00140 1.84367 A32 1.94354 0.00025 0.00340 0.00440 0.00781 1.95135 A33 1.92984 0.00011 0.00059 -0.00050 0.00007 1.92991 A34 1.93654 -0.00033 -0.00187 -0.00411 -0.00596 1.93058 A35 1.93831 -0.00028 -0.00267 -0.00576 -0.00843 1.92988 A36 1.87444 0.00019 0.00242 0.00245 0.00479 1.87923 A37 1.86759 0.00001 -0.00140 -0.00065 -0.00213 1.86546 A38 1.93646 0.00016 0.00344 0.00244 0.00589 1.94235 A39 1.91646 0.00016 -0.00031 0.00161 0.00129 1.91775 A40 1.94386 -0.00010 -0.00235 -0.00299 -0.00530 1.93856 A41 1.92781 -0.00043 -0.00162 -0.00278 -0.00439 1.92342 A42 1.87226 0.00019 0.00225 0.00237 0.00457 1.87683 D1 -0.22938 -0.00023 0.01003 -0.01197 -0.00193 -0.23131 D2 1.85884 0.00007 0.01288 -0.00304 0.00985 1.86869 D3 -2.32344 0.00015 0.01086 0.00123 0.01205 -2.31140 D4 1.87894 0.00003 0.00808 0.00355 0.01163 1.89057 D5 -2.31602 0.00033 0.01094 0.01248 0.02341 -2.29262 D6 -0.21512 0.00041 0.00891 0.01674 0.02561 -0.18951 D7 -2.35759 0.00012 0.01081 0.00360 0.01441 -2.34318 D8 -0.26937 0.00042 0.01366 0.01253 0.02619 -0.24318 D9 1.83154 0.00050 0.01164 0.01680 0.02838 1.85992 D10 1.07594 -0.00013 -0.01479 0.00401 -0.01091 1.06503 D11 -3.05828 -0.00010 -0.01137 0.00391 -0.00759 -3.06587 D12 -0.95324 0.00042 -0.01140 0.01439 0.00295 -0.95029 D13 -1.02207 -0.00005 -0.00810 -0.00752 -0.01569 -1.03776 D14 1.12690 -0.00001 -0.00468 -0.00762 -0.01237 1.11453 D15 -3.05124 0.00050 -0.00471 0.00285 -0.00183 -3.05308 D16 -3.06026 -0.00038 -0.01129 -0.01107 -0.02241 -3.08267 D17 -0.91129 -0.00035 -0.00787 -0.01117 -0.01909 -0.93038 D18 1.19375 0.00016 -0.00790 -0.00069 -0.00856 1.18520 D19 -1.01128 0.00053 -0.00949 0.01381 0.00447 -1.00681 D20 1.29287 0.00047 -0.00251 0.01012 0.00765 1.30053 D21 -3.08712 0.00042 -0.00778 0.01120 0.00356 -3.08356 D22 -0.78296 0.00036 -0.00080 0.00751 0.00674 -0.77622 D23 1.02331 -0.00029 -0.01845 0.00113 -0.01728 1.00603 D24 -2.95572 -0.00035 -0.01147 -0.00256 -0.01410 -2.96982 D25 -0.74145 0.00034 0.01118 0.01071 0.02197 -0.71949 D26 1.59517 0.00030 0.01554 0.01008 0.02574 1.62091 D27 -3.00405 0.00012 0.00460 0.01522 0.01986 -2.98418 D28 -0.66742 0.00009 0.00897 0.01459 0.02363 -0.64379 D29 -1.06655 -0.00049 -0.00454 -0.00508 -0.00964 -1.07619 D30 1.05721 -0.00051 -0.00625 -0.00771 -0.01400 1.04321 D31 3.12389 -0.00007 -0.00158 -0.00226 -0.00383 3.12006 D32 1.18215 -0.00028 0.00074 -0.00961 -0.00887 1.17328 D33 -2.97727 -0.00030 -0.00097 -0.01224 -0.01323 -2.99050 D34 -0.91059 0.00014 0.00370 -0.00679 -0.00306 -0.91366 D35 -0.55657 -0.00010 -0.01311 -0.01572 -0.02875 -0.58532 D36 1.53835 -0.00100 -0.02285 -0.04022 -0.06309 1.47526 D37 -2.61806 -0.00015 -0.01908 -0.02373 -0.04276 -2.66082 D38 1.79893 0.00015 -0.00829 -0.01510 -0.02333 1.77560 D39 -2.38933 -0.00075 -0.01803 -0.03960 -0.05767 -2.44700 D40 -0.26255 0.00010 -0.01426 -0.02311 -0.03734 -0.29990 D41 -0.62519 -0.00031 0.01319 0.01103 0.02428 -0.60092 D42 -2.76909 -0.00028 0.01388 0.00984 0.02372 -2.74538 D43 1.40587 -0.00064 0.01025 0.00408 0.01432 1.42018 D44 -2.82471 0.00038 0.01424 0.03220 0.04635 -2.77836 D45 1.31458 0.00041 0.01493 0.03101 0.04579 1.36037 D46 -0.79365 0.00005 0.01130 0.02525 0.03639 -0.75726 D47 1.38451 0.00061 0.01573 0.03424 0.05000 1.43451 D48 -0.75939 0.00064 0.01642 0.03305 0.04944 -0.70995 D49 -2.86762 0.00028 0.01279 0.02729 0.04004 -2.82757 D50 1.20734 -0.00028 0.00516 -0.00787 -0.00270 1.20464 D51 -2.97282 -0.00051 0.00362 -0.00832 -0.00470 -2.97752 D52 -0.89032 -0.00004 0.00919 -0.00272 0.00652 -0.88380 D53 -0.89222 0.00026 0.00016 0.00039 0.00054 -0.89169 D54 1.21080 0.00003 -0.00139 -0.00006 -0.00147 1.20933 D55 -2.98988 0.00050 0.00419 0.00554 0.00975 -2.98013 D56 -2.98854 0.00003 -0.00147 -0.00057 -0.00207 -2.99062 D57 -0.88552 -0.00019 -0.00301 -0.00102 -0.00408 -0.88960 D58 1.19698 0.00027 0.00256 0.00459 0.00714 1.20412 D59 -0.25885 0.00003 -0.00046 -0.00034 -0.00079 -0.25964 D60 -2.37794 -0.00011 -0.00238 -0.00113 -0.00350 -2.38144 D61 1.82660 -0.00001 -0.00261 -0.00035 -0.00296 1.82363 D62 -2.36645 -0.00012 -0.00235 -0.00543 -0.00776 -2.37420 D63 1.79765 -0.00027 -0.00427 -0.00622 -0.01047 1.78718 D64 -0.28100 -0.00016 -0.00450 -0.00544 -0.00993 -0.29093 D65 1.83324 0.00004 -0.00239 -0.00203 -0.00442 1.82882 D66 -0.28585 -0.00010 -0.00431 -0.00281 -0.00713 -0.29298 D67 -2.36450 0.00000 -0.00454 -0.00203 -0.00659 -2.37109 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.091449 0.001800 NO RMS Displacement 0.015513 0.001200 NO Predicted change in Energy=-3.006415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004093 0.015231 0.022742 2 6 0 -0.034450 0.011181 1.633177 3 6 0 1.452250 -0.000572 1.882457 4 6 0 2.021848 -1.077470 1.287525 5 1 0 1.484861 -2.021606 1.354448 6 6 0 2.516299 -0.727432 -0.104528 7 6 0 1.420972 0.338599 -0.545867 8 1 0 1.373243 0.405782 -1.636727 9 6 0 1.847899 1.661167 0.091296 10 6 0 2.085968 1.341378 1.612517 11 1 0 1.656442 2.117765 2.248746 12 1 0 3.154022 1.296335 1.825026 13 1 0 2.758628 2.056836 -0.365924 14 1 0 1.064732 2.413625 -0.024756 15 1 0 3.506370 -0.273370 -0.200994 16 1 0 2.510005 -1.622199 -0.730816 17 1 0 -0.546521 0.887515 2.039305 18 1 0 -0.550265 -0.885755 1.977247 19 1 0 -0.331653 -0.967931 -0.325697 20 1 0 -0.705630 0.754779 -0.372968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.610726 0.000000 3 C 2.362143 1.507500 0.000000 4 C 2.626425 2.352232 1.355764 0.000000 5 H 2.852916 2.553081 2.089123 1.088221 0.000000 6 C 2.630612 3.173561 2.368255 1.518163 2.206209 7 C 1.568022 2.640774 2.452095 2.393247 3.030816 8 H 2.191672 3.581841 3.543448 3.342451 3.853803 9 C 2.478645 2.939914 2.475111 2.993553 3.910265 10 C 2.941837 2.503203 1.508409 2.441426 3.426017 11 H 3.483263 2.770513 2.159448 3.356635 4.238349 12 H 3.855276 3.443078 2.140397 2.684340 3.743832 13 H 3.457144 3.997799 3.315836 3.619478 4.606067 14 H 2.626203 3.119084 3.100964 3.850442 4.663689 15 H 3.529405 3.997820 2.938469 2.250794 3.092285 16 H 3.093495 3.838052 3.252340 2.146795 2.357704 17 H 2.263103 1.093215 2.192803 3.320069 3.613659 18 H 2.220398 1.090387 2.191483 2.669875 2.412421 19 H 1.093303 2.210017 2.999006 2.855425 2.689395 20 H 1.093468 2.242329 3.211533 3.681509 3.935801 6 7 8 9 10 6 C 0.000000 7 C 1.590894 0.000000 8 H 2.222248 1.093969 0.000000 9 C 2.488074 1.528865 2.188003 0.000000 10 C 2.722756 2.471114 3.455562 1.572595 0.000000 11 H 3.791095 3.321255 4.255349 2.213533 1.091814 12 H 2.868014 3.088989 3.993494 2.201109 1.089922 13 H 2.806992 2.184958 2.502042 1.093175 2.208751 14 H 3.461163 2.168916 2.593273 1.092251 2.207555 15 H 1.093490 2.200529 2.659475 2.564838 2.813143 16 H 1.092193 2.250540 2.495117 3.448876 3.801816 17 H 4.072461 3.294761 4.175019 3.182221 2.705206 18 H 3.709806 3.427961 4.292873 3.974269 3.470284 19 H 2.866633 2.197086 2.551971 3.440420 3.864515 20 H 3.556661 2.173830 2.457764 2.749108 3.475525 11 12 13 14 15 11 H 0.000000 12 H 1.759839 0.000000 13 H 2.838137 2.352649 0.000000 14 H 2.367798 3.005856 1.764364 0.000000 15 H 3.891142 2.587061 2.452791 3.634914 0.000000 16 H 4.857334 3.932548 3.705437 4.344561 1.758635 17 H 2.531882 3.729219 4.251641 3.030759 4.774152 18 H 3.736897 4.301910 5.009797 4.183556 4.645001 19 H 4.483503 4.680005 4.324427 3.670882 3.902357 20 H 3.782922 4.474526 3.700877 2.450960 4.339080 16 17 18 19 20 16 H 0.000000 17 H 4.828518 0.000000 18 H 4.152253 1.774360 0.000000 19 H 2.944012 3.013650 2.314756 0.000000 20 H 4.014771 2.421156 2.870366 1.763468 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867153 0.258109 1.264244 2 6 0 -1.674408 -0.401815 0.036532 3 6 0 -0.608149 -0.277184 -1.021822 4 6 0 -0.239716 1.019122 -1.169947 5 1 0 -1.032768 1.764113 -1.153120 6 6 0 0.954488 1.345464 -0.291199 7 6 0 0.663851 0.406688 0.959869 8 1 0 1.178480 0.785732 1.847705 9 6 0 1.159411 -0.983357 0.560336 10 6 0 0.500098 -1.283350 -0.835503 11 1 0 0.118745 -2.305518 -0.877938 12 1 0 1.237081 -1.174529 -1.631080 13 1 0 2.249497 -1.020248 0.486978 14 1 0 0.851371 -1.727455 1.298198 15 1 0 1.953514 1.119849 -0.674297 16 1 0 0.940369 2.406851 -0.034018 17 1 0 -1.975281 -1.431825 0.245514 18 1 0 -2.568477 0.190300 -0.160910 19 1 0 -1.304469 1.238699 1.470420 20 1 0 -0.978583 -0.348032 2.167488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7123559 2.5151501 2.4313493 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.0922123933 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 5.47D-06 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/422285/Gau-2252668.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999870 0.005418 -0.000964 0.015125 Ang= 1.84 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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) = -312.067553390 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059967 0.000503162 -0.000970313 2 6 0.000449040 -0.000191612 -0.000147448 3 6 -0.000563104 0.000073646 0.000320114 4 6 0.002043628 0.001657583 -0.000766163 5 1 -0.000559560 -0.000445890 -0.000037334 6 6 -0.000718846 -0.002818685 0.000560421 7 6 -0.001031852 0.000675194 0.000507980 8 1 0.000281541 0.000026472 0.000125249 9 6 -0.000201973 -0.000257549 -0.000343329 10 6 0.000131459 -0.000296765 0.000301789 11 1 0.000014052 0.000104706 -0.000075616 12 1 0.000292155 0.000314980 -0.000020037 13 1 -0.000002030 -0.000056454 -0.000086658 14 1 -0.000137853 0.000231496 0.000051795 15 1 0.000501091 0.000198355 0.000510745 16 1 0.000128964 0.000422882 -0.000152786 17 1 -0.000035216 -0.000001662 -0.000024979 18 1 -0.000160385 -0.000373613 0.000128512 19 1 -0.000082854 0.000112872 -0.000023686 20 1 -0.000408222 0.000120884 0.000141746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818685 RMS 0.000611587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001381411 RMS 0.000249744 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -3.09D-04 DEPred=-3.01D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.4216D+00 5.8446D-01 Trust test= 1.03D+00 RLast= 1.95D-01 DXMaxT set to 8.45D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00379 0.00621 0.00969 0.02329 0.02425 Eigenvalues --- 0.02619 0.03501 0.03695 0.04022 0.04531 Eigenvalues --- 0.04816 0.04919 0.05173 0.05576 0.05962 Eigenvalues --- 0.06054 0.06520 0.06638 0.06945 0.07189 Eigenvalues --- 0.07425 0.07637 0.08058 0.08244 0.08375 Eigenvalues --- 0.08656 0.09412 0.09705 0.11109 0.13488 Eigenvalues --- 0.14088 0.17450 0.19310 0.20494 0.25480 Eigenvalues --- 0.25675 0.25847 0.26920 0.29050 0.29547 Eigenvalues --- 0.29949 0.31811 0.31949 0.31961 0.31968 Eigenvalues --- 0.31986 0.32014 0.32024 0.32043 0.32073 Eigenvalues --- 0.32387 0.32994 0.33564 0.50254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.79676210D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19418 -0.19418 Iteration 1 RMS(Cart)= 0.00843987 RMS(Int)= 0.00004664 Iteration 2 RMS(Cart)= 0.00005571 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04383 0.00025 0.00431 0.00105 0.00535 3.04918 R2 2.96313 -0.00017 -0.00018 -0.00093 -0.00112 2.96201 R3 2.06604 -0.00007 0.00036 -0.00090 -0.00054 2.06550 R4 2.06636 0.00029 -0.00000 0.00039 0.00039 2.06674 R5 2.84876 0.00007 -0.00201 0.00151 -0.00050 2.84826 R6 2.06588 0.00001 0.00027 -0.00059 -0.00032 2.06556 R7 2.06053 0.00042 0.00007 0.00077 0.00084 2.06137 R8 2.56202 0.00024 -0.00053 0.00040 -0.00014 2.56188 R9 2.85048 0.00009 -0.00162 0.00155 -0.00007 2.85041 R10 2.05644 0.00066 -0.00027 0.00185 0.00158 2.05802 R11 2.86891 -0.00116 -0.00164 -0.00374 -0.00538 2.86353 R12 3.00635 0.00138 0.00280 0.00576 0.00857 3.01492 R13 2.06640 0.00049 -0.00005 0.00115 0.00111 2.06750 R14 2.06394 -0.00026 0.00046 -0.00161 -0.00115 2.06279 R15 2.06730 -0.00014 0.00047 -0.00120 -0.00074 2.06657 R16 2.88914 -0.00018 0.00015 -0.00171 -0.00156 2.88758 R17 2.97177 0.00012 0.00238 0.00002 0.00239 2.97417 R18 2.06580 0.00001 0.00029 -0.00061 -0.00032 2.06548 R19 2.06406 0.00025 0.00027 0.00016 0.00043 2.06448 R20 2.06323 0.00002 0.00018 -0.00055 -0.00037 2.06286 R21 2.05965 0.00027 0.00045 0.00010 0.00055 2.06020 A1 1.96082 -0.00036 0.00039 -0.00195 -0.00163 1.95919 A2 1.88677 0.00006 -0.00071 -0.00028 -0.00097 1.88579 A3 1.92989 -0.00003 -0.00069 -0.00074 -0.00141 1.92848 A4 1.92002 0.00000 0.00229 -0.00061 0.00170 1.92172 A5 1.88848 0.00044 -0.00230 0.00445 0.00217 1.89066 A6 1.87616 -0.00010 0.00112 -0.00089 0.00022 1.87638 A7 1.71809 0.00028 -0.00123 0.00294 0.00163 1.71972 A8 1.95870 -0.00015 -0.00017 -0.00186 -0.00201 1.95669 A9 1.90337 -0.00004 -0.00270 0.00080 -0.00190 1.90147 A10 1.98971 -0.00014 0.00264 -0.00147 0.00119 1.99090 A11 1.99099 -0.00000 -0.00097 0.00091 -0.00008 1.99091 A12 1.89714 0.00005 0.00189 -0.00099 0.00087 1.89802 A13 1.92619 -0.00008 -0.00039 -0.00138 -0.00179 1.92440 A14 1.95821 0.00008 0.00018 0.00352 0.00370 1.96192 A15 2.03938 -0.00004 0.00058 0.00057 0.00114 2.04052 A16 2.04299 -0.00037 0.00031 -0.00529 -0.00497 2.03802 A17 1.93484 0.00047 0.00097 0.00160 0.00255 1.93739 A18 2.00109 -0.00022 -0.00041 -0.00249 -0.00291 1.99819 A19 1.75650 -0.00016 -0.00171 0.00165 -0.00013 1.75637 A20 2.06181 -0.00053 -0.00126 -0.00544 -0.00677 2.05504 A21 1.91243 0.00052 0.00459 0.00357 0.00816 1.92059 A22 1.89723 0.00019 -0.00382 -0.00012 -0.00399 1.89324 A23 1.96700 -0.00002 0.00151 0.00069 0.00219 1.96919 A24 1.87006 -0.00001 0.00071 -0.00023 0.00050 1.87056 A25 1.96811 -0.00001 0.00078 0.00392 0.00469 1.97280 A26 1.91199 -0.00004 -0.00057 0.00061 0.00005 1.91204 A27 1.85569 0.00012 -0.00087 -0.00126 -0.00216 1.85353 A28 1.92604 0.00002 0.00040 -0.00302 -0.00261 1.92342 A29 1.84605 0.00006 -0.00213 0.00319 0.00106 1.84711 A30 1.95479 -0.00016 0.00240 -0.00336 -0.00095 1.95384 A31 1.84367 0.00020 0.00027 -0.00033 -0.00009 1.84358 A32 1.95135 -0.00002 0.00152 -0.00107 0.00046 1.95181 A33 1.92991 -0.00010 0.00001 0.00069 0.00071 1.93062 A34 1.93058 -0.00017 -0.00116 0.00111 -0.00004 1.93054 A35 1.92988 0.00005 -0.00164 -0.00011 -0.00175 1.92813 A36 1.87923 0.00003 0.00093 -0.00027 0.00065 1.87988 A37 1.86546 -0.00026 -0.00041 0.00001 -0.00043 1.86504 A38 1.94235 0.00023 0.00114 0.00025 0.00140 1.94375 A39 1.91775 0.00018 0.00025 0.00316 0.00342 1.92117 A40 1.93856 -0.00006 -0.00103 -0.00128 -0.00230 1.93626 A41 1.92342 -0.00001 -0.00085 -0.00084 -0.00168 1.92174 A42 1.87683 -0.00007 0.00089 -0.00125 -0.00037 1.87646 D1 -0.23131 0.00029 -0.00037 0.01950 0.01913 -0.21218 D2 1.86869 0.00023 0.00191 0.01868 0.02059 1.88927 D3 -2.31140 0.00018 0.00234 0.01678 0.01912 -2.29227 D4 1.89057 0.00011 0.00226 0.01730 0.01956 1.91013 D5 -2.29262 0.00004 0.00455 0.01649 0.02102 -2.27160 D6 -0.18951 -0.00001 0.00497 0.01459 0.01955 -0.16996 D7 -2.34318 0.00000 0.00280 0.01565 0.01846 -2.32472 D8 -0.24318 -0.00006 0.00509 0.01484 0.01992 -0.22326 D9 1.85992 -0.00011 0.00551 0.01294 0.01845 1.87837 D10 1.06503 -0.00010 -0.00212 -0.01242 -0.01455 1.05048 D11 -3.06587 -0.00011 -0.00147 -0.01312 -0.01460 -3.08047 D12 -0.95029 -0.00025 0.00057 -0.01755 -0.01698 -0.96727 D13 -1.03776 0.00006 -0.00305 -0.01035 -0.01341 -1.05117 D14 1.11453 0.00005 -0.00240 -0.01105 -0.01345 1.10108 D15 -3.05308 -0.00009 -0.00036 -0.01549 -0.01584 -3.06891 D16 -3.08267 -0.00007 -0.00435 -0.01152 -0.01588 -3.09856 D17 -0.93038 -0.00008 -0.00371 -0.01222 -0.01593 -0.94631 D18 1.18520 -0.00022 -0.00166 -0.01665 -0.01831 1.16688 D19 -1.00681 -0.00007 0.00087 -0.01520 -0.01433 -1.02114 D20 1.30053 -0.00012 0.00149 -0.01257 -0.01110 1.28943 D21 -3.08356 -0.00000 0.00069 -0.01414 -0.01343 -3.09700 D22 -0.77622 -0.00006 0.00131 -0.01152 -0.01021 -0.78643 D23 1.00603 0.00005 -0.00336 -0.01227 -0.01563 0.99040 D24 -2.96982 -0.00001 -0.00274 -0.00965 -0.01240 -2.98222 D25 -0.71949 0.00005 0.00427 0.00247 0.00672 -0.71276 D26 1.62091 -0.00016 0.00500 -0.00501 -0.00002 1.62089 D27 -2.98418 0.00005 0.00386 -0.00177 0.00209 -2.98210 D28 -0.64379 -0.00016 0.00459 -0.00925 -0.00466 -0.64845 D29 -1.07619 0.00009 -0.00187 -0.00206 -0.00392 -1.08011 D30 1.04321 -0.00001 -0.00272 -0.00347 -0.00619 1.03703 D31 3.12006 0.00016 -0.00074 -0.00282 -0.00355 3.11651 D32 1.17328 0.00001 -0.00172 -0.00010 -0.00183 1.17145 D33 -2.99050 -0.00009 -0.00257 -0.00151 -0.00409 -2.99459 D34 -0.91366 0.00008 -0.00060 -0.00086 -0.00145 -0.91511 D35 -0.58532 0.00030 -0.00558 0.01233 0.00675 -0.57857 D36 1.47526 0.00015 -0.01225 0.01064 -0.00160 1.47366 D37 -2.66082 0.00019 -0.00830 0.00924 0.00092 -2.65989 D38 1.77560 0.00002 -0.00453 0.00362 -0.00092 1.77468 D39 -2.44700 -0.00013 -0.01120 0.00192 -0.00926 -2.45627 D40 -0.29990 -0.00009 -0.00725 0.00052 -0.00674 -0.30664 D41 -0.60092 -0.00049 0.00471 -0.00805 -0.00332 -0.60424 D42 -2.74538 -0.00045 0.00461 -0.00941 -0.00480 -2.75018 D43 1.42018 -0.00031 0.00278 -0.00562 -0.00284 1.41734 D44 -2.77836 0.00012 0.00900 -0.00262 0.00636 -2.77199 D45 1.36037 0.00016 0.00889 -0.00398 0.00489 1.36525 D46 -0.75726 0.00030 0.00707 -0.00019 0.00684 -0.75042 D47 1.43451 0.00001 0.00971 -0.00268 0.00704 1.44155 D48 -0.70995 0.00006 0.00960 -0.00405 0.00556 -0.70439 D49 -2.82757 0.00019 0.00778 -0.00026 0.00751 -2.82006 D50 1.20464 0.00025 -0.00052 0.00217 0.00163 1.20628 D51 -2.97752 0.00016 -0.00091 0.00271 0.00179 -2.97573 D52 -0.88380 0.00013 0.00127 0.00213 0.00339 -0.88041 D53 -0.89169 0.00017 0.00010 -0.00333 -0.00324 -0.89493 D54 1.20933 0.00008 -0.00028 -0.00279 -0.00308 1.20625 D55 -2.98013 0.00004 0.00189 -0.00337 -0.00148 -2.98161 D56 -2.99062 0.00019 -0.00040 0.00021 -0.00020 -2.99082 D57 -0.88960 0.00010 -0.00079 0.00075 -0.00004 -0.88964 D58 1.20412 0.00007 0.00139 0.00017 0.00156 1.20568 D59 -0.25964 0.00010 -0.00015 0.00647 0.00632 -0.25333 D60 -2.38144 0.00002 -0.00068 0.00691 0.00623 -2.37521 D61 1.82363 0.00016 -0.00058 0.00981 0.00923 1.83287 D62 -2.37420 0.00010 -0.00151 0.00734 0.00584 -2.36837 D63 1.78718 0.00001 -0.00203 0.00778 0.00576 1.79294 D64 -0.29093 0.00015 -0.00193 0.01069 0.00876 -0.28217 D65 1.82882 0.00013 -0.00086 0.00704 0.00618 1.83500 D66 -0.29298 0.00005 -0.00138 0.00748 0.00610 -0.28688 D67 -2.37109 0.00018 -0.00128 0.01038 0.00910 -2.36199 Item Value Threshold Converged? Maximum Force 0.001381 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.038003 0.001800 NO RMS Displacement 0.008439 0.001200 NO Predicted change in Energy=-4.427883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007199 0.023497 0.021709 2 6 0 -0.032728 0.003440 1.634940 3 6 0 1.454099 0.000970 1.882120 4 6 0 2.026596 -1.076007 1.290289 5 1 0 1.486096 -2.018924 1.359685 6 6 0 2.516681 -0.733976 -0.102195 7 6 0 1.420046 0.336653 -0.545516 8 1 0 1.374362 0.401034 -1.636243 9 6 0 1.849394 1.659625 0.087185 10 6 0 2.084305 1.344323 1.611140 11 1 0 1.649727 2.122054 2.241936 12 1 0 3.152520 1.306665 1.825759 13 1 0 2.761700 2.051519 -0.369737 14 1 0 1.068053 2.413985 -0.030938 15 1 0 3.505921 -0.276116 -0.195831 16 1 0 2.514254 -1.627269 -0.729549 17 1 0 -0.552042 0.871550 2.049005 18 1 0 -0.540938 -0.901790 1.969888 19 1 0 -0.347322 -0.952264 -0.334505 20 1 0 -0.702597 0.774889 -0.362936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.613558 0.000000 3 C 2.365803 1.507235 0.000000 4 C 2.637143 2.350491 1.355691 0.000000 5 H 2.862096 2.544121 2.086609 1.089058 0.000000 6 C 2.638008 3.171894 2.367854 1.515315 2.202337 7 C 1.567430 2.641207 2.450971 2.394513 3.030330 8 H 2.190902 3.583103 3.541933 3.342402 3.852826 9 C 2.475508 2.946334 2.475720 2.993751 3.909344 10 C 2.940282 2.506065 1.508372 2.442187 3.425276 11 H 3.475450 2.772657 2.160263 3.357866 4.237080 12 H 3.858101 3.446827 2.143048 2.689157 3.748832 13 H 3.454403 4.002772 3.314428 3.616280 4.602888 14 H 2.621712 3.130112 3.103461 3.852856 4.664685 15 H 3.532577 3.993985 2.933366 2.244277 3.088155 16 H 3.105985 3.838898 3.255135 2.149754 2.361229 17 H 2.264061 1.093047 2.193253 3.319338 3.603334 18 H 2.221808 1.090829 2.191541 2.661661 2.393576 19 H 1.093015 2.211573 3.011179 2.879367 2.714676 20 H 1.093673 2.243962 3.207891 3.688829 3.945021 6 7 8 9 10 6 C 0.000000 7 C 1.595428 0.000000 8 H 2.224061 1.093580 0.000000 9 C 2.492081 1.528040 2.186300 0.000000 10 C 2.727965 2.471397 3.455331 1.573862 0.000000 11 H 3.795190 3.318177 4.251824 2.212840 1.091617 12 H 2.878457 3.092788 3.995932 2.201218 1.090213 13 H 2.809021 2.184422 2.500569 1.093005 2.209721 14 H 3.466016 2.168870 2.592836 1.092477 2.207570 15 H 1.094075 2.201963 2.660237 2.563450 2.812821 16 H 1.091581 2.255693 2.497090 3.451487 3.807104 17 H 4.077062 3.302541 4.184909 3.199484 2.713957 18 H 3.697394 3.421469 4.286012 3.977324 3.473561 19 H 2.881689 2.197594 2.547574 3.438800 3.869452 20 H 3.564886 2.175086 2.464719 2.738252 3.462377 11 12 13 14 15 11 H 0.000000 12 H 1.759674 0.000000 13 H 2.839418 2.351117 0.000000 14 H 2.364218 3.003080 1.764824 0.000000 15 H 3.890937 2.591702 2.449897 3.634149 0.000000 16 H 4.861538 3.942708 3.704615 4.348711 1.758940 17 H 2.539443 3.736703 4.268902 3.054501 4.777394 18 H 3.743883 4.305773 5.010319 4.193629 4.632373 19 H 4.480813 4.692376 4.323189 3.664297 3.914574 20 H 3.759473 4.464874 3.692043 2.435582 4.340986 16 17 18 19 20 16 H 0.000000 17 H 4.833904 0.000000 18 H 4.140951 1.775139 0.000000 19 H 2.966531 3.008209 2.313063 0.000000 20 H 4.031488 2.418567 2.877404 1.763544 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865711 0.224761 1.274554 2 6 0 -1.676444 -0.397507 0.025930 3 6 0 -0.606667 -0.258909 -1.026747 4 6 0 -0.238557 1.039643 -1.153855 5 1 0 -1.035761 1.780903 -1.121505 6 6 0 0.949930 1.356405 -0.268792 7 6 0 0.662450 0.389518 0.967280 8 1 0 1.178014 0.754331 1.860041 9 6 0 1.163046 -0.990278 0.542458 10 6 0 0.500678 -1.269065 -0.857751 11 1 0 0.119151 -2.290375 -0.912427 12 1 0 1.238699 -1.151611 -1.651536 13 1 0 2.252902 -1.021317 0.465577 14 1 0 0.859250 -1.749530 1.266854 15 1 0 1.948147 1.134432 -0.657751 16 1 0 0.939305 2.412240 0.008065 17 1 0 -1.988904 -1.428470 0.210957 18 1 0 -2.563503 0.209956 -0.158524 19 1 0 -1.307329 1.195176 1.515281 20 1 0 -0.972324 -0.413144 2.156502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7079585 2.5115656 2.4301135 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.9267410386 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 5.53D-06 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/422285/Gau-2252668.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999954 -0.009572 -0.000181 -0.000570 Ang= -1.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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) = -312.067588718 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576590 -0.000534796 0.000114593 2 6 0.000364811 0.000454267 -0.000515406 3 6 -0.000416527 -0.000019791 0.000758128 4 6 0.000249883 0.000184054 -0.000797458 5 1 -0.000199200 -0.000231024 0.000088538 6 6 -0.000290655 0.000015405 0.000250757 7 6 -0.000637675 0.000155068 -0.000069807 8 1 0.000198940 0.000012326 -0.000154636 9 6 0.000062814 -0.000278562 0.000251939 10 6 0.000079971 -0.000001685 -0.000230362 11 1 -0.000043893 0.000061192 0.000128240 12 1 0.000025318 0.000010327 0.000100101 13 1 0.000078792 -0.000001902 -0.000091743 14 1 0.000001262 0.000051528 -0.000071934 15 1 0.000229563 0.000096515 0.000041161 16 1 -0.000123827 0.000080318 -0.000021521 17 1 -0.000164875 0.000092845 0.000018240 18 1 0.000165610 -0.000054480 0.000197619 19 1 -0.000121644 -0.000062613 -0.000139655 20 1 -0.000035257 -0.000028992 0.000143205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797458 RMS 0.000257470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383709 RMS 0.000107721 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.53D-05 DEPred=-4.43D-05 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 9.05D-02 DXNew= 1.4216D+00 2.7139D-01 Trust test= 7.98D-01 RLast= 9.05D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00410 0.00647 0.00928 0.02328 0.02423 Eigenvalues --- 0.02673 0.03566 0.03782 0.04005 0.04570 Eigenvalues --- 0.04837 0.04982 0.05265 0.05570 0.05978 Eigenvalues --- 0.06135 0.06556 0.06754 0.06962 0.07181 Eigenvalues --- 0.07428 0.07627 0.08034 0.08130 0.08396 Eigenvalues --- 0.08627 0.09422 0.09663 0.11064 0.13354 Eigenvalues --- 0.14421 0.16945 0.19374 0.20216 0.25501 Eigenvalues --- 0.25604 0.25946 0.26833 0.28545 0.29602 Eigenvalues --- 0.30172 0.31778 0.31825 0.31953 0.31968 Eigenvalues --- 0.31978 0.31989 0.32020 0.32045 0.32125 Eigenvalues --- 0.32393 0.33069 0.33377 0.50251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.40132362D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81410 0.21934 -0.03344 Iteration 1 RMS(Cart)= 0.00202523 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04918 -0.00008 -0.00025 -0.00044 -0.00069 3.04849 R2 2.96201 -0.00026 0.00018 -0.00119 -0.00101 2.96100 R3 2.06550 0.00014 0.00016 0.00018 0.00035 2.06584 R4 2.06674 -0.00005 -0.00007 0.00018 0.00011 2.06685 R5 2.84826 -0.00038 -0.00025 -0.00029 -0.00054 2.84772 R6 2.06556 0.00016 0.00011 0.00030 0.00041 2.06597 R7 2.06137 0.00003 -0.00014 0.00038 0.00023 2.06160 R8 2.56188 0.00024 -0.00007 0.00058 0.00051 2.56240 R9 2.85041 0.00001 -0.00027 0.00030 0.00003 2.85044 R10 2.05802 0.00031 -0.00034 0.00122 0.00088 2.05890 R11 2.86353 -0.00025 0.00072 -0.00173 -0.00101 2.86252 R12 3.01492 -0.00020 -0.00111 0.00041 -0.00070 3.01422 R13 2.06750 0.00024 -0.00021 0.00092 0.00071 2.06821 R14 2.06279 -0.00005 0.00029 -0.00042 -0.00013 2.06266 R15 2.06657 0.00015 0.00022 0.00016 0.00038 2.06694 R16 2.88758 -0.00002 0.00032 -0.00021 0.00010 2.88768 R17 2.97417 0.00005 -0.00004 0.00007 0.00003 2.97420 R18 2.06548 0.00010 0.00011 0.00021 0.00032 2.06580 R19 2.06448 0.00004 -0.00003 0.00025 0.00021 2.06470 R20 2.06286 0.00014 0.00010 0.00032 0.00042 2.06328 R21 2.06020 0.00004 -0.00003 0.00022 0.00020 2.06040 A1 1.95919 -0.00001 0.00037 -0.00092 -0.00054 1.95865 A2 1.88579 0.00016 0.00006 0.00142 0.00147 1.88727 A3 1.92848 -0.00020 0.00014 -0.00183 -0.00169 1.92680 A4 1.92172 -0.00002 0.00008 0.00079 0.00086 1.92259 A5 1.89066 0.00010 -0.00080 0.00116 0.00035 1.89101 A6 1.87638 -0.00003 0.00015 -0.00063 -0.00047 1.87591 A7 1.71972 0.00010 -0.00052 0.00175 0.00125 1.72097 A8 1.95669 -0.00001 0.00034 -0.00046 -0.00011 1.95658 A9 1.90147 0.00005 -0.00011 0.00090 0.00078 1.90225 A10 1.99090 0.00008 0.00023 0.00059 0.00081 1.99171 A11 1.99091 -0.00022 -0.00015 -0.00209 -0.00225 1.98867 A12 1.89802 0.00000 0.00016 -0.00049 -0.00033 1.89769 A13 1.92440 -0.00021 0.00027 -0.00137 -0.00110 1.92331 A14 1.96192 0.00014 -0.00066 -0.00019 -0.00085 1.96107 A15 2.04052 -0.00005 -0.00011 -0.00061 -0.00073 2.03979 A16 2.03802 -0.00006 0.00098 -0.00161 -0.00063 2.03739 A17 1.93739 0.00001 -0.00031 0.00117 0.00086 1.93824 A18 1.99819 0.00006 0.00047 -0.00025 0.00023 1.99841 A19 1.75637 0.00007 -0.00027 0.00016 -0.00011 1.75625 A20 2.05504 -0.00006 0.00104 -0.00186 -0.00083 2.05421 A21 1.92059 0.00002 -0.00073 0.00107 0.00034 1.92093 A22 1.89324 0.00007 0.00008 0.00082 0.00090 1.89414 A23 1.96919 -0.00017 -0.00015 -0.00086 -0.00101 1.96818 A24 1.87056 0.00005 0.00003 0.00055 0.00058 1.87114 A25 1.97280 -0.00017 -0.00074 -0.00100 -0.00174 1.97106 A26 1.91204 0.00011 -0.00011 0.00192 0.00180 1.91385 A27 1.85353 0.00015 0.00025 0.00139 0.00164 1.85518 A28 1.92342 -0.00001 0.00055 -0.00106 -0.00051 1.92292 A29 1.84711 -0.00007 -0.00056 -0.00063 -0.00120 1.84592 A30 1.95384 -0.00002 0.00059 -0.00065 -0.00007 1.95377 A31 1.84358 0.00010 0.00006 0.00107 0.00114 1.84472 A32 1.95181 -0.00007 0.00018 -0.00120 -0.00102 1.95079 A33 1.93062 -0.00003 -0.00013 0.00013 -0.00000 1.93062 A34 1.93054 0.00001 -0.00019 0.00006 -0.00013 1.93041 A35 1.92813 -0.00001 0.00004 0.00042 0.00046 1.92859 A36 1.87988 0.00000 0.00004 -0.00045 -0.00041 1.87947 A37 1.86504 -0.00010 0.00001 -0.00032 -0.00031 1.86472 A38 1.94375 0.00000 -0.00006 -0.00026 -0.00033 1.94342 A39 1.92117 -0.00000 -0.00059 0.00078 0.00019 1.92136 A40 1.93626 0.00006 0.00025 -0.00009 0.00016 1.93641 A41 1.92174 0.00009 0.00017 0.00057 0.00073 1.92247 A42 1.87646 -0.00005 0.00022 -0.00063 -0.00040 1.87606 D1 -0.21218 -0.00013 -0.00362 -0.00150 -0.00512 -0.21731 D2 1.88927 0.00001 -0.00350 -0.00004 -0.00353 1.88574 D3 -2.29227 0.00004 -0.00315 -0.00033 -0.00349 -2.29576 D4 1.91013 -0.00005 -0.00325 -0.00013 -0.00338 1.90675 D5 -2.27160 0.00009 -0.00312 0.00134 -0.00179 -2.27338 D6 -0.16996 0.00012 -0.00278 0.00104 -0.00174 -0.17170 D7 -2.32472 -0.00011 -0.00295 -0.00107 -0.00403 -2.32874 D8 -0.22326 0.00004 -0.00283 0.00040 -0.00243 -0.22569 D9 1.87837 0.00007 -0.00248 0.00010 -0.00239 1.87599 D10 1.05048 0.00017 0.00234 0.00172 0.00405 1.05453 D11 -3.08047 0.00012 0.00246 0.00106 0.00351 -3.07695 D12 -0.96727 0.00025 0.00326 0.00216 0.00541 -0.96186 D13 -1.05117 -0.00002 0.00197 -0.00002 0.00194 -1.04922 D14 1.10108 -0.00007 0.00209 -0.00068 0.00140 1.10248 D15 -3.06891 0.00007 0.00288 0.00042 0.00330 -3.06561 D16 -3.09856 -0.00003 0.00220 -0.00038 0.00182 -3.09673 D17 -0.94631 -0.00007 0.00232 -0.00104 0.00128 -0.94503 D18 1.16688 0.00006 0.00312 0.00006 0.00318 1.17006 D19 -1.02114 0.00018 0.00281 0.00233 0.00515 -1.01599 D20 1.28943 0.00004 0.00232 0.00009 0.00241 1.29184 D21 -3.09700 0.00009 0.00262 0.00158 0.00419 -3.09280 D22 -0.78643 -0.00004 0.00212 -0.00066 0.00146 -0.78497 D23 0.99040 0.00021 0.00233 0.00358 0.00591 0.99631 D24 -2.98222 0.00007 0.00183 0.00134 0.00317 -2.97905 D25 -0.71276 -0.00006 -0.00052 -0.00090 -0.00141 -0.71418 D26 1.62089 -0.00001 0.00086 -0.00167 -0.00080 1.62009 D27 -2.98210 -0.00001 0.00028 0.00126 0.00153 -2.98056 D28 -0.64845 0.00004 0.00166 0.00049 0.00215 -0.64629 D29 -1.08011 0.00012 0.00041 0.00151 0.00191 -1.07820 D30 1.03703 0.00013 0.00068 0.00103 0.00171 1.03873 D31 3.11651 0.00007 0.00053 0.00058 0.00111 3.11763 D32 1.17145 -0.00010 0.00004 -0.00126 -0.00121 1.17024 D33 -2.99459 -0.00009 0.00032 -0.00174 -0.00142 -2.99601 D34 -0.91511 -0.00015 0.00017 -0.00218 -0.00201 -0.91712 D35 -0.57857 -0.00011 -0.00222 -0.00025 -0.00247 -0.58104 D36 1.47366 0.00000 -0.00181 -0.00003 -0.00184 1.47182 D37 -2.65989 0.00004 -0.00160 0.00021 -0.00139 -2.66129 D38 1.77468 -0.00012 -0.00061 -0.00169 -0.00229 1.77239 D39 -2.45627 -0.00001 -0.00021 -0.00147 -0.00167 -2.45794 D40 -0.30664 0.00003 0.00000 -0.00123 -0.00122 -0.30786 D41 -0.60424 -0.00001 0.00143 -0.00139 0.00004 -0.60420 D42 -2.75018 -0.00003 0.00168 -0.00237 -0.00069 -2.75087 D43 1.41734 0.00004 0.00101 -0.00062 0.00039 1.41773 D44 -2.77199 -0.00001 0.00037 0.00028 0.00064 -2.77135 D45 1.36525 -0.00003 0.00062 -0.00070 -0.00008 1.36517 D46 -0.75042 0.00004 -0.00006 0.00105 0.00099 -0.74942 D47 1.44155 -0.00001 0.00036 -0.00042 -0.00006 1.44149 D48 -0.70439 -0.00003 0.00062 -0.00141 -0.00079 -0.70518 D49 -2.82006 0.00003 -0.00006 0.00035 0.00029 -2.81977 D50 1.20628 -0.00015 -0.00039 -0.00067 -0.00106 1.20522 D51 -2.97573 -0.00011 -0.00049 -0.00059 -0.00108 -2.97681 D52 -0.88041 -0.00018 -0.00041 -0.00187 -0.00228 -0.88269 D53 -0.89493 0.00001 0.00062 0.00011 0.00073 -0.89420 D54 1.20625 0.00005 0.00052 0.00019 0.00071 1.20696 D55 -2.98161 -0.00002 0.00060 -0.00109 -0.00049 -2.98210 D56 -2.99082 0.00007 -0.00003 0.00217 0.00213 -2.98868 D57 -0.88964 0.00011 -0.00013 0.00224 0.00211 -0.88753 D58 1.20568 0.00005 -0.00005 0.00097 0.00091 1.20660 D59 -0.25333 -0.00001 -0.00120 0.00041 -0.00080 -0.25412 D60 -2.37521 0.00002 -0.00128 0.00099 -0.00029 -2.37550 D61 1.83287 -0.00002 -0.00182 0.00146 -0.00035 1.83252 D62 -2.36837 0.00001 -0.00135 0.00116 -0.00018 -2.36855 D63 1.79294 0.00003 -0.00142 0.00175 0.00033 1.79326 D64 -0.28217 0.00000 -0.00196 0.00222 0.00026 -0.28191 D65 1.83500 0.00001 -0.00130 0.00141 0.00012 1.83512 D66 -0.28688 0.00003 -0.00137 0.00200 0.00063 -0.28626 D67 -2.36199 -0.00000 -0.00191 0.00247 0.00056 -2.36143 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.009664 0.001800 NO RMS Displacement 0.002025 0.001200 NO Predicted change in Energy=-7.000093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006716 0.020658 0.021356 2 6 0 -0.032098 0.005163 1.634273 3 6 0 1.454158 0.000937 1.883108 4 6 0 2.025257 -1.075795 1.288865 5 1 0 1.483032 -2.018336 1.357222 6 6 0 2.515971 -0.732861 -0.102593 7 6 0 1.419214 0.337108 -0.545866 8 1 0 1.375063 0.402252 -1.636812 9 6 0 1.849121 1.659309 0.088196 10 6 0 2.085215 1.343877 1.611960 11 1 0 1.651293 2.121748 2.243420 12 1 0 3.153543 1.305743 1.826470 13 1 0 2.761441 2.050760 -0.369476 14 1 0 1.068266 2.414367 -0.029731 15 1 0 3.505703 -0.274810 -0.194450 16 1 0 2.513605 -1.625344 -0.730982 17 1 0 -0.551461 0.874673 2.045897 18 1 0 -0.540212 -0.898985 1.972671 19 1 0 -0.345030 -0.956383 -0.333632 20 1 0 -0.704438 0.769775 -0.363689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.613191 0.000000 3 C 2.366572 1.506948 0.000000 4 C 2.633952 2.349571 1.355962 0.000000 5 H 2.856814 2.543015 2.086829 1.089524 0.000000 6 C 2.635736 3.170810 2.368315 1.514780 2.202378 7 C 1.566895 2.639981 2.452377 2.393705 3.028851 8 H 2.191905 3.582984 3.543607 3.341700 3.851641 9 C 2.476646 2.943728 2.475460 2.992228 3.907623 10 C 2.942296 2.505128 1.508390 2.441884 3.425199 11 H 3.478669 2.772147 2.160214 3.357873 4.237211 12 H 3.859679 3.446267 2.143278 2.689568 3.749707 13 H 3.454962 4.000418 3.314348 3.614888 4.601452 14 H 2.624507 3.127934 3.103628 3.851721 4.663102 15 H 3.531425 3.992324 2.932767 2.243551 3.088489 16 H 3.102798 3.838435 3.255870 2.149481 2.361593 17 H 2.263814 1.093262 2.193723 3.319172 3.603184 18 H 2.222159 1.090952 2.189838 2.660918 2.392748 19 H 1.093198 2.212498 3.011225 2.874894 2.707128 20 H 1.093732 2.242437 3.209165 3.686230 3.939558 6 7 8 9 10 6 C 0.000000 7 C 1.595056 0.000000 8 H 2.223506 1.093780 0.000000 9 C 2.490697 1.528094 2.186453 0.000000 10 C 2.727285 2.472520 3.456225 1.573879 0.000000 11 H 3.794765 3.319476 4.253136 2.213137 1.091840 12 H 2.878140 3.094209 3.996700 2.201845 1.090318 13 H 2.807139 2.183871 2.499152 1.093173 2.209764 14 H 3.464997 2.169001 2.593345 1.092590 2.208005 15 H 1.094449 2.202583 2.660535 2.562220 2.810880 16 H 1.091514 2.254590 2.495586 3.449861 3.806464 17 H 4.075453 3.299966 4.182945 3.195472 2.713027 18 H 3.697915 3.422033 4.288341 3.975554 3.471802 19 H 2.879005 2.197890 2.550076 3.440070 3.870738 20 H 3.563302 2.174922 2.465814 2.741556 3.466258 11 12 13 14 15 11 H 0.000000 12 H 1.759678 0.000000 13 H 2.839841 2.351802 0.000000 14 H 2.364901 3.003816 1.764789 0.000000 15 H 3.889156 2.589649 2.448027 3.633167 0.000000 16 H 4.861208 3.942252 3.702141 4.347415 1.759564 17 H 2.538964 3.736446 4.265271 3.049984 4.775044 18 H 3.741768 4.304188 5.008749 4.192268 4.632002 19 H 4.483458 4.692896 4.323697 3.667658 3.913062 20 H 3.764879 4.468565 3.695034 2.441042 4.341093 16 17 18 19 20 16 H 0.000000 17 H 4.832781 0.000000 18 H 4.142842 1.775205 0.000000 19 H 2.962632 3.009575 2.315259 0.000000 20 H 4.028312 2.416715 2.875814 1.763434 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867522 0.240421 1.270452 2 6 0 -1.674241 -0.401455 0.029651 3 6 0 -0.605754 -0.272049 -1.025091 4 6 0 -0.239777 1.026188 -1.163929 5 1 0 -1.039103 1.766124 -1.138734 6 6 0 0.947747 1.354038 -0.282533 7 6 0 0.660688 0.401301 0.964099 8 1 0 1.176472 0.776820 1.852528 9 6 0 1.163656 -0.982086 0.553813 10 6 0 0.503914 -1.277615 -0.844221 11 1 0 0.124547 -2.300474 -0.888435 12 1 0 1.242330 -1.167353 -1.638813 13 1 0 2.253847 -1.011295 0.478603 14 1 0 0.861204 -1.734242 1.286301 15 1 0 1.946278 1.128669 -0.669782 16 1 0 0.935809 2.412629 -0.016739 17 1 0 -1.983334 -1.431102 0.228420 18 1 0 -2.563472 0.199887 -0.164854 19 1 0 -1.310696 1.213634 1.497463 20 1 0 -0.976146 -0.385749 2.160600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7084458 2.5125512 2.4313483 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.9714041767 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 5.52D-06 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/422285/Gau-2252668.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 0.005630 0.000403 -0.000893 Ang= 0.65 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.067597092 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196860 -0.000041850 0.000078012 2 6 0.000000179 -0.000018682 -0.000320172 3 6 -0.000040562 0.000133441 0.000286710 4 6 0.000038591 -0.000019509 -0.000346452 5 1 -0.000019812 -0.000007877 0.000065687 6 6 0.000068996 -0.000119141 0.000123780 7 6 -0.000314569 0.000078904 0.000050724 8 1 0.000096508 0.000005107 0.000006165 9 6 -0.000004142 -0.000060134 0.000071107 10 6 0.000057878 0.000041066 -0.000062593 11 1 -0.000001436 -0.000008151 0.000011843 12 1 -0.000012933 0.000025685 0.000012531 13 1 -0.000004983 -0.000021812 -0.000037521 14 1 0.000019046 0.000015747 0.000003332 15 1 -0.000011817 0.000004597 -0.000016388 16 1 -0.000021825 0.000008955 -0.000015114 17 1 -0.000013914 -0.000002697 0.000011699 18 1 0.000006714 -0.000000611 0.000066160 19 1 -0.000016567 0.000019194 -0.000036363 20 1 -0.000022211 -0.000032233 0.000046855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346452 RMS 0.000096800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136840 RMS 0.000035377 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -8.37D-06 DEPred=-7.00D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 1.4216D+00 5.9488D-02 Trust test= 1.20D+00 RLast= 1.98D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00412 0.00650 0.00977 0.02307 0.02383 Eigenvalues --- 0.02654 0.03418 0.03601 0.04018 0.04566 Eigenvalues --- 0.04689 0.04884 0.05162 0.05584 0.05986 Eigenvalues --- 0.06151 0.06457 0.06816 0.06962 0.07188 Eigenvalues --- 0.07394 0.07630 0.08042 0.08099 0.08514 Eigenvalues --- 0.08670 0.09431 0.09629 0.11091 0.13002 Eigenvalues --- 0.13866 0.16818 0.19383 0.20583 0.24965 Eigenvalues --- 0.25812 0.25945 0.26736 0.28123 0.29590 Eigenvalues --- 0.30238 0.31827 0.31945 0.31962 0.31968 Eigenvalues --- 0.31980 0.31999 0.32029 0.32063 0.32171 Eigenvalues --- 0.32412 0.33339 0.34229 0.49903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.83937492D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43857 -0.34561 -0.12160 0.02865 Iteration 1 RMS(Cart)= 0.00063829 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04849 -0.00013 -0.00044 -0.00029 -0.00073 3.04776 R2 2.96100 -0.00013 -0.00052 -0.00042 -0.00094 2.96006 R3 2.06584 -0.00000 0.00005 -0.00003 0.00002 2.06586 R4 2.06685 -0.00002 0.00009 -0.00013 -0.00005 2.06681 R5 2.84772 -0.00000 0.00001 0.00021 0.00022 2.84794 R6 2.06597 0.00001 0.00011 -0.00004 0.00007 2.06603 R7 2.06160 0.00002 0.00017 -0.00005 0.00012 2.06172 R8 2.56240 0.00014 0.00029 0.00012 0.00041 2.56281 R9 2.85044 0.00002 0.00025 -0.00010 0.00015 2.85059 R10 2.05890 0.00002 0.00057 -0.00041 0.00016 2.05906 R11 2.86252 -0.00013 -0.00070 0.00005 -0.00065 2.86187 R12 3.01422 0.00007 0.00007 0.00018 0.00026 3.01448 R13 2.06821 -0.00001 0.00042 -0.00040 0.00002 2.06823 R14 2.06266 0.00000 -0.00023 0.00024 0.00001 2.06267 R15 2.06694 -0.00001 0.00003 -0.00004 -0.00002 2.06693 R16 2.88768 -0.00001 -0.00012 0.00006 -0.00006 2.88762 R17 2.97420 -0.00003 -0.00011 -0.00010 -0.00022 2.97398 R18 2.06580 0.00000 0.00007 -0.00002 0.00005 2.06585 R19 2.06470 -0.00000 0.00009 -0.00007 0.00002 2.06472 R20 2.06328 0.00000 0.00012 -0.00008 0.00005 2.06333 R21 2.06040 -0.00001 0.00007 -0.00009 -0.00001 2.06039 A1 1.95865 0.00003 -0.00044 0.00030 -0.00015 1.95850 A2 1.88727 0.00004 0.00066 -0.00001 0.00065 1.88792 A3 1.92680 -0.00007 -0.00077 0.00001 -0.00076 1.92604 A4 1.92259 -0.00003 0.00020 -0.00006 0.00015 1.92273 A5 1.89101 0.00004 0.00070 -0.00022 0.00047 1.89148 A6 1.87591 -0.00001 -0.00035 -0.00003 -0.00038 1.87553 A7 1.72097 0.00002 0.00088 -0.00013 0.00074 1.72171 A8 1.95658 -0.00001 -0.00021 0.00006 -0.00015 1.95642 A9 1.90225 0.00004 0.00057 0.00009 0.00066 1.90292 A10 1.99171 -0.00001 0.00008 -0.00019 -0.00011 1.99160 A11 1.98867 -0.00002 -0.00085 0.00026 -0.00058 1.98808 A12 1.89769 -0.00001 -0.00034 -0.00007 -0.00041 1.89727 A13 1.92331 -0.00010 -0.00059 -0.00060 -0.00120 1.92211 A14 1.96107 0.00006 -0.00006 0.00019 0.00013 1.96120 A15 2.03979 0.00001 -0.00030 0.00019 -0.00011 2.03968 A16 2.03739 -0.00005 -0.00078 0.00017 -0.00061 2.03677 A17 1.93824 0.00003 0.00047 0.00030 0.00078 1.93902 A18 1.99841 0.00005 -0.00011 0.00054 0.00043 1.99884 A19 1.75625 -0.00003 0.00019 -0.00045 -0.00026 1.75600 A20 2.05421 0.00000 -0.00081 0.00089 0.00009 2.05430 A21 1.92093 0.00003 0.00023 0.00005 0.00029 1.92121 A22 1.89414 0.00001 0.00059 -0.00064 -0.00004 1.89410 A23 1.96818 -0.00002 -0.00046 0.00015 -0.00031 1.96787 A24 1.87114 -0.00000 0.00020 -0.00003 0.00016 1.87130 A25 1.97106 -0.00003 -0.00044 -0.00005 -0.00049 1.97057 A26 1.91385 0.00003 0.00088 0.00017 0.00105 1.91490 A27 1.85518 0.00004 0.00065 0.00013 0.00077 1.85595 A28 1.92292 -0.00002 -0.00052 -0.00028 -0.00081 1.92211 A29 1.84592 0.00001 -0.00011 0.00001 -0.00010 1.84582 A30 1.95377 -0.00002 -0.00047 0.00004 -0.00044 1.95334 A31 1.84472 0.00005 0.00045 0.00010 0.00055 1.84528 A32 1.95079 -0.00003 -0.00063 -0.00009 -0.00072 1.95007 A33 1.93062 -0.00001 0.00006 0.00018 0.00024 1.93086 A34 1.93041 0.00001 0.00011 0.00005 0.00016 1.93057 A35 1.92859 -0.00002 0.00028 -0.00032 -0.00004 1.92855 A36 1.87947 0.00000 -0.00026 0.00007 -0.00019 1.87928 A37 1.86472 -0.00006 -0.00012 -0.00003 -0.00015 1.86457 A38 1.94342 0.00002 -0.00018 -0.00001 -0.00019 1.94323 A39 1.92136 0.00001 0.00036 -0.00005 0.00031 1.92167 A40 1.93641 0.00001 0.00001 0.00003 0.00004 1.93645 A41 1.92247 0.00003 0.00029 -0.00008 0.00021 1.92268 A42 1.87606 -0.00002 -0.00034 0.00014 -0.00021 1.87585 D1 -0.21731 0.00002 -0.00041 0.00020 -0.00021 -0.21752 D2 1.88574 0.00001 0.00008 -0.00007 0.00002 1.88576 D3 -2.29576 0.00002 -0.00010 -0.00006 -0.00016 -2.29592 D4 1.90675 0.00002 0.00000 0.00031 0.00032 1.90707 D5 -2.27338 0.00002 0.00050 0.00005 0.00055 -2.27283 D6 -0.17170 0.00002 0.00032 0.00005 0.00037 -0.17133 D7 -2.32874 -0.00001 -0.00046 0.00028 -0.00018 -2.32893 D8 -0.22569 -0.00001 0.00003 0.00001 0.00004 -0.22565 D9 1.87599 -0.00001 -0.00015 0.00002 -0.00013 1.87586 D10 1.05453 0.00005 0.00074 0.00015 0.00089 1.05542 D11 -3.07695 0.00002 0.00040 -0.00013 0.00028 -3.07668 D12 -0.96186 0.00004 0.00071 0.00009 0.00080 -0.96107 D13 -1.04922 0.00001 0.00006 0.00001 0.00007 -1.04915 D14 1.10248 -0.00002 -0.00028 -0.00027 -0.00055 1.10193 D15 -3.06561 -0.00001 0.00003 -0.00005 -0.00003 -3.06564 D16 -3.09673 0.00002 -0.00004 0.00020 0.00017 -3.09657 D17 -0.94503 -0.00002 -0.00037 -0.00007 -0.00045 -0.94548 D18 1.17006 -0.00000 -0.00006 0.00014 0.00007 1.17013 D19 -1.01599 0.00001 0.00080 -0.00005 0.00074 -1.01525 D20 1.29184 -0.00002 -0.00019 -0.00016 -0.00036 1.29148 D21 -3.09280 0.00001 0.00049 0.00004 0.00053 -3.09227 D22 -0.78497 -0.00002 -0.00050 -0.00007 -0.00057 -0.78554 D23 0.99631 0.00005 0.00163 0.00008 0.00170 0.99801 D24 -2.97905 0.00002 0.00064 -0.00004 0.00061 -2.97844 D25 -0.71418 -0.00004 -0.00062 -0.00090 -0.00153 -0.71571 D26 1.62009 0.00001 -0.00109 0.00042 -0.00068 1.61941 D27 -2.98056 -0.00003 0.00030 -0.00076 -0.00046 -2.98103 D28 -0.64629 0.00002 -0.00017 0.00056 0.00039 -0.64591 D29 -1.07820 0.00006 0.00075 -0.00007 0.00069 -1.07752 D30 1.03873 0.00005 0.00057 -0.00005 0.00052 1.03925 D31 3.11763 0.00005 0.00027 0.00008 0.00035 3.11797 D32 1.17024 -0.00003 -0.00045 -0.00058 -0.00103 1.16921 D33 -2.99601 -0.00004 -0.00062 -0.00057 -0.00120 -2.99721 D34 -0.91712 -0.00004 -0.00093 -0.00044 -0.00137 -0.91849 D35 -0.58104 -0.00002 0.00037 -0.00037 0.00000 -0.58104 D36 1.47182 -0.00002 0.00085 -0.00103 -0.00018 1.47164 D37 -2.66129 0.00001 0.00070 -0.00033 0.00037 -2.66092 D38 1.77239 -0.00001 -0.00042 0.00074 0.00031 1.77270 D39 -2.45794 -0.00002 0.00006 0.00008 0.00013 -2.45780 D40 -0.30786 0.00001 -0.00009 0.00077 0.00068 -0.30719 D41 -0.60420 -0.00003 -0.00099 0.00001 -0.00098 -0.60517 D42 -2.75087 -0.00003 -0.00143 0.00004 -0.00139 -2.75226 D43 1.41773 0.00000 -0.00050 0.00014 -0.00036 1.41736 D44 -2.77135 -0.00003 -0.00045 -0.00048 -0.00093 -2.77228 D45 1.36517 -0.00002 -0.00089 -0.00046 -0.00135 1.36382 D46 -0.74942 0.00001 0.00003 -0.00035 -0.00032 -0.74974 D47 1.44149 -0.00002 -0.00080 -0.00012 -0.00092 1.44057 D48 -0.70518 -0.00002 -0.00125 -0.00009 -0.00134 -0.70651 D49 -2.81977 0.00002 -0.00032 0.00001 -0.00031 -2.82008 D50 1.20522 -0.00002 -0.00023 -0.00035 -0.00059 1.20463 D51 -2.97681 -0.00001 -0.00017 -0.00027 -0.00044 -2.97725 D52 -0.88269 -0.00003 -0.00087 -0.00012 -0.00099 -0.88368 D53 -0.89420 -0.00001 0.00000 -0.00036 -0.00035 -0.89455 D54 1.20696 0.00001 0.00007 -0.00028 -0.00021 1.20675 D55 -2.98210 -0.00001 -0.00063 -0.00013 -0.00076 -2.98286 D56 -2.98868 0.00003 0.00098 -0.00004 0.00093 -2.98775 D57 -0.88753 0.00004 0.00104 0.00004 0.00108 -0.88645 D58 1.20660 0.00002 0.00034 0.00019 0.00053 1.20712 D59 -0.25412 0.00000 0.00026 0.00028 0.00054 -0.25359 D60 -2.37550 0.00001 0.00055 0.00029 0.00085 -2.37465 D61 1.83252 0.00000 0.00079 0.00015 0.00094 1.83346 D62 -2.36855 0.00001 0.00069 0.00029 0.00097 -2.36757 D63 1.79326 0.00002 0.00098 0.00030 0.00128 1.79455 D64 -0.28191 0.00001 0.00121 0.00016 0.00138 -0.28053 D65 1.83512 0.00002 0.00075 0.00038 0.00113 1.83625 D66 -0.28626 0.00002 0.00105 0.00039 0.00144 -0.28482 D67 -2.36143 0.00001 0.00128 0.00025 0.00153 -2.35990 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002468 0.001800 NO RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-9.161314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006526 0.020156 0.021217 2 6 0 -0.031819 0.004870 1.633750 3 6 0 1.454379 0.001303 1.883637 4 6 0 2.025116 -1.075406 1.288505 5 1 0 1.482652 -2.017841 1.357728 6 6 0 2.515486 -0.733061 -0.102844 7 6 0 1.418806 0.337358 -0.545713 8 1 0 1.375798 0.402860 -1.636674 9 6 0 1.849296 1.659237 0.088547 10 6 0 2.085346 1.344335 1.612309 11 1 0 1.651010 2.122176 2.243564 12 1 0 3.153614 1.306786 1.827187 13 1 0 2.761797 2.049778 -0.369606 14 1 0 1.069121 2.414985 -0.029558 15 1 0 3.505325 -0.275308 -0.195163 16 1 0 2.512299 -1.625435 -0.731393 17 1 0 -0.551781 0.874179 2.045134 18 1 0 -0.539407 -0.899333 1.972999 19 1 0 -0.344668 -0.956762 -0.334304 20 1 0 -0.704916 0.768978 -0.363116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.612804 0.000000 3 C 2.367110 1.507064 0.000000 4 C 2.633219 2.348866 1.356180 0.000000 5 H 2.856106 2.541883 2.086701 1.089607 0.000000 6 C 2.635008 3.170025 2.368828 1.514436 2.202425 7 C 1.566395 2.639113 2.452741 2.393297 3.028882 8 H 2.192232 3.582660 3.544011 3.341191 3.851967 9 C 2.476932 2.943327 2.475289 2.991502 3.907192 10 C 2.942950 2.505397 1.508468 2.442053 3.425242 11 H 3.479187 2.772503 2.160166 3.358069 4.237074 12 H 3.860496 3.446649 2.143565 2.690451 3.750421 13 H 3.454811 3.999922 3.314015 3.613697 4.600589 14 H 2.625795 3.128469 3.103965 3.851499 4.663209 15 H 3.530894 3.991842 2.933309 2.243311 3.088543 16 H 3.101430 3.837229 3.256356 2.149388 2.361902 17 H 2.263383 1.093296 2.193780 3.318700 3.602114 18 H 2.222358 1.091017 2.189592 2.660134 2.391305 19 H 1.093208 2.212656 3.012262 2.874624 2.707020 20 H 1.093707 2.241516 3.209327 3.685469 3.938669 6 7 8 9 10 6 C 0.000000 7 C 1.595192 0.000000 8 H 2.223025 1.093772 0.000000 9 C 2.490688 1.528061 2.186108 0.000000 10 C 2.728066 2.472920 3.456258 1.573764 0.000000 11 H 3.795435 3.319572 4.253003 2.213082 1.091865 12 H 2.879792 3.095158 3.997005 2.201894 1.090311 13 H 2.806426 2.183351 2.497758 1.093200 2.209801 14 H 3.465189 2.169154 2.593361 1.092601 2.207879 15 H 1.094459 2.202682 2.659464 2.562302 2.811857 16 H 1.091520 2.254498 2.495024 3.449774 3.807198 17 H 4.074942 3.299072 4.182513 3.195265 2.713453 18 H 3.697180 3.421682 4.288759 3.975341 3.471811 19 H 2.878210 2.197562 2.550440 3.440310 3.871604 20 H 3.562983 2.174817 2.466853 2.742364 3.466829 11 12 13 14 15 11 H 0.000000 12 H 1.759560 0.000000 13 H 2.840378 2.351905 0.000000 14 H 2.364617 3.003451 1.764699 0.000000 15 H 3.890220 2.591645 2.447303 3.633207 0.000000 16 H 4.861767 3.944051 3.701396 4.347451 1.759683 17 H 2.539519 3.736924 4.265302 3.050533 4.774972 18 H 3.741744 4.304257 5.008293 4.193125 4.631435 19 H 4.484194 4.694004 4.323269 3.668835 3.912312 20 H 3.765145 4.469331 3.695753 2.442910 4.341068 16 17 18 19 20 16 H 0.000000 17 H 4.831745 0.000000 18 H 4.141723 1.775021 0.000000 19 H 2.960923 3.009480 2.316218 0.000000 20 H 4.027320 2.415406 2.875428 1.763175 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868018 0.244257 1.269332 2 6 0 -1.673116 -0.403938 0.031270 3 6 0 -0.605128 -0.277621 -1.024517 4 6 0 -0.241441 1.021044 -1.167439 5 1 0 -1.042735 1.759080 -1.145649 6 6 0 0.944869 1.354964 -0.287279 7 6 0 0.659550 0.405946 0.962759 8 1 0 1.175619 0.785720 1.849202 9 6 0 1.165409 -0.977765 0.557271 10 6 0 0.506469 -1.280413 -0.839488 11 1 0 0.128789 -2.304100 -0.879387 12 1 0 1.244707 -1.172512 -1.634560 13 1 0 2.255713 -1.004167 0.482273 14 1 0 0.865203 -1.728103 1.292556 15 1 0 1.944052 1.130459 -0.673379 16 1 0 0.930378 2.414392 -0.024946 17 1 0 -1.980715 -1.433204 0.234474 18 1 0 -2.563475 0.194753 -0.166582 19 1 0 -1.312603 1.217634 1.492905 20 1 0 -0.976504 -0.378803 2.161644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7082353 2.5129553 2.4315704 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.9808468318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 5.52D-06 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/422285/Gau-2252668.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001923 0.000040 -0.000928 Ang= 0.24 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.067598199 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014003 0.000031339 0.000059379 2 6 -0.000066452 -0.000041326 -0.000109601 3 6 0.000106769 0.000041710 0.000080183 4 6 -0.000039295 -0.000026477 -0.000078989 5 1 0.000018324 0.000022465 0.000007637 6 6 0.000086325 -0.000032324 0.000073539 7 6 -0.000094247 0.000025239 -0.000002344 8 1 0.000006125 0.000000850 0.000005170 9 6 0.000011479 0.000003650 -0.000004430 10 6 -0.000004009 -0.000013152 -0.000006905 11 1 -0.000000627 -0.000008239 -0.000007633 12 1 -0.000005152 -0.000004060 0.000002225 13 1 -0.000008236 -0.000003321 -0.000005641 14 1 -0.000000419 -0.000007324 -0.000001650 15 1 -0.000015103 0.000001750 -0.000018226 16 1 -0.000001316 -0.000000564 0.000005779 17 1 0.000002872 -0.000001267 0.000009939 18 1 -0.000002091 0.000012956 0.000004971 19 1 0.000000970 0.000001422 -0.000004474 20 1 -0.000009918 -0.000003326 -0.000008930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109601 RMS 0.000035858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076176 RMS 0.000012933 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.11D-06 DEPred=-9.16D-07 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-03 DXNew= 1.4216D+00 2.1981D-02 Trust test= 1.21D+00 RLast= 7.33D-03 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00409 0.00655 0.00974 0.02247 0.02344 Eigenvalues --- 0.02668 0.03036 0.03594 0.04053 0.04554 Eigenvalues --- 0.04695 0.04908 0.05164 0.05591 0.05981 Eigenvalues --- 0.06164 0.06396 0.06801 0.06964 0.07182 Eigenvalues --- 0.07348 0.07631 0.08045 0.08201 0.08568 Eigenvalues --- 0.08645 0.09447 0.09700 0.11122 0.13120 Eigenvalues --- 0.13663 0.16698 0.19398 0.20755 0.24210 Eigenvalues --- 0.25779 0.26026 0.26755 0.28084 0.29566 Eigenvalues --- 0.30844 0.31829 0.31957 0.31968 0.31974 Eigenvalues --- 0.31984 0.32006 0.32064 0.32074 0.32186 Eigenvalues --- 0.32425 0.33354 0.34844 0.49760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.61230448D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14544 -0.11671 -0.02229 -0.00417 -0.00227 Iteration 1 RMS(Cart)= 0.00010829 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04776 -0.00005 -0.00004 -0.00021 -0.00025 3.04751 R2 2.96006 -0.00001 -0.00018 -0.00004 -0.00022 2.95984 R3 2.06586 -0.00000 0.00001 0.00000 0.00002 2.06588 R4 2.06681 0.00001 -0.00000 0.00003 0.00003 2.06683 R5 2.84794 0.00008 -0.00001 0.00030 0.00029 2.84823 R6 2.06603 0.00000 0.00002 0.00001 0.00003 2.06606 R7 2.06172 -0.00001 0.00003 -0.00003 -0.00000 2.06172 R8 2.56281 0.00001 0.00007 -0.00001 0.00006 2.56287 R9 2.85059 -0.00003 0.00000 -0.00005 -0.00005 2.85054 R10 2.05906 -0.00003 0.00006 -0.00010 -0.00004 2.05902 R11 2.86187 -0.00004 -0.00018 -0.00008 -0.00025 2.86161 R12 3.01448 0.00007 0.00011 0.00019 0.00029 3.01477 R13 2.06823 -0.00001 0.00003 -0.00004 -0.00001 2.06822 R14 2.06267 -0.00000 -0.00000 -0.00000 -0.00001 2.06267 R15 2.06693 -0.00001 0.00001 -0.00001 -0.00000 2.06693 R16 2.88762 -0.00001 -0.00001 -0.00006 -0.00007 2.88754 R17 2.97398 0.00000 0.00001 0.00002 0.00003 2.97402 R18 2.06585 -0.00001 0.00002 -0.00002 0.00000 2.06585 R19 2.06472 -0.00001 0.00001 -0.00002 -0.00000 2.06472 R20 2.06333 -0.00001 0.00002 -0.00003 -0.00001 2.06331 R21 2.06039 -0.00000 0.00001 -0.00001 0.00000 2.06039 A1 1.95850 0.00001 -0.00004 0.00002 -0.00002 1.95848 A2 1.88792 -0.00000 0.00012 -0.00004 0.00009 1.88800 A3 1.92604 0.00000 -0.00018 0.00015 -0.00002 1.92602 A4 1.92273 -0.00001 0.00008 -0.00011 -0.00003 1.92270 A5 1.89148 -0.00000 0.00007 0.00003 0.00009 1.89157 A6 1.87553 -0.00000 -0.00005 -0.00006 -0.00011 1.87542 A7 1.72171 0.00000 0.00014 0.00011 0.00025 1.72196 A8 1.95642 0.00000 -0.00004 0.00003 -0.00001 1.95641 A9 1.90292 0.00000 0.00007 0.00004 0.00012 1.90303 A10 1.99160 -0.00001 0.00005 -0.00015 -0.00010 1.99150 A11 1.98808 0.00000 -0.00016 0.00008 -0.00008 1.98801 A12 1.89727 -0.00000 -0.00004 -0.00009 -0.00013 1.89714 A13 1.92211 -0.00001 -0.00022 -0.00011 -0.00033 1.92178 A14 1.96120 -0.00000 0.00002 -0.00005 -0.00003 1.96117 A15 2.03968 0.00000 -0.00002 -0.00007 -0.00009 2.03959 A16 2.03677 -0.00000 -0.00014 0.00010 -0.00003 2.03674 A17 1.93902 0.00001 0.00017 0.00001 0.00017 1.93920 A18 1.99884 0.00000 0.00004 0.00009 0.00013 1.99897 A19 1.75600 -0.00001 -0.00006 -0.00003 -0.00010 1.75590 A20 2.05430 0.00002 -0.00007 0.00024 0.00017 2.05447 A21 1.92121 -0.00000 0.00016 -0.00014 0.00002 1.92123 A22 1.89410 -0.00000 -0.00005 -0.00003 -0.00008 1.89402 A23 1.96787 0.00000 -0.00004 -0.00001 -0.00005 1.96782 A24 1.87130 -0.00000 0.00005 -0.00002 0.00003 1.87134 A25 1.97057 0.00001 -0.00008 0.00017 0.00008 1.97065 A26 1.91490 -0.00001 0.00020 -0.00000 0.00020 1.91509 A27 1.85595 0.00001 0.00014 -0.00005 0.00009 1.85604 A28 1.92211 0.00000 -0.00014 0.00003 -0.00012 1.92199 A29 1.84582 -0.00001 -0.00007 -0.00013 -0.00020 1.84562 A30 1.95334 -0.00000 -0.00004 -0.00002 -0.00006 1.95327 A31 1.84528 -0.00000 0.00012 -0.00005 0.00006 1.84534 A32 1.95007 0.00000 -0.00011 0.00000 -0.00011 1.94996 A33 1.93086 -0.00001 0.00004 -0.00007 -0.00003 1.93083 A34 1.93057 0.00000 0.00001 0.00008 0.00008 1.93065 A35 1.92855 0.00000 -0.00002 0.00003 0.00001 1.92855 A36 1.87928 0.00000 -0.00002 0.00002 -0.00001 1.87928 A37 1.86457 -0.00000 -0.00004 0.00011 0.00007 1.86464 A38 1.94323 0.00000 -0.00001 -0.00006 -0.00007 1.94316 A39 1.92167 -0.00001 0.00008 -0.00009 -0.00001 1.92166 A40 1.93645 -0.00001 -0.00002 -0.00004 -0.00005 1.93640 A41 1.92268 0.00001 0.00003 0.00005 0.00008 1.92276 A42 1.87585 0.00000 -0.00003 0.00003 -0.00001 1.87584 D1 -0.21752 0.00001 -0.00006 0.00017 0.00011 -0.21741 D2 1.88576 0.00000 0.00006 0.00007 0.00013 1.88589 D3 -2.29592 0.00000 0.00003 0.00001 0.00004 -2.29588 D4 1.90707 0.00000 0.00010 0.00002 0.00012 1.90720 D5 -2.27283 -0.00000 0.00022 -0.00008 0.00014 -2.27269 D6 -0.17133 -0.00000 0.00019 -0.00014 0.00005 -0.17128 D7 -2.32893 0.00000 0.00001 0.00001 0.00002 -2.32890 D8 -0.22565 -0.00000 0.00012 -0.00008 0.00004 -0.22561 D9 1.87586 -0.00001 0.00010 -0.00015 -0.00005 1.87580 D10 1.05542 -0.00001 0.00013 -0.00030 -0.00017 1.05525 D11 -3.07668 -0.00000 0.00003 -0.00014 -0.00012 -3.07679 D12 -0.96107 -0.00000 0.00017 -0.00020 -0.00003 -0.96109 D13 -1.04915 -0.00001 -0.00006 -0.00019 -0.00025 -1.04940 D14 1.10193 -0.00000 -0.00015 -0.00004 -0.00019 1.10174 D15 -3.06564 -0.00000 -0.00002 -0.00009 -0.00010 -3.06574 D16 -3.09657 0.00000 -0.00008 -0.00007 -0.00015 -3.09671 D17 -0.94548 0.00000 -0.00017 0.00008 -0.00009 -0.94557 D18 1.17013 0.00001 -0.00004 0.00003 -0.00000 1.17013 D19 -1.01525 -0.00000 0.00017 -0.00003 0.00015 -1.01510 D20 1.29148 -0.00001 -0.00004 -0.00026 -0.00030 1.29118 D21 -3.09227 -0.00000 0.00012 -0.00006 0.00006 -3.09222 D22 -0.78554 -0.00001 -0.00009 -0.00030 -0.00039 -0.78593 D23 0.99801 0.00001 0.00028 0.00012 0.00039 0.99840 D24 -2.97844 -0.00000 0.00007 -0.00012 -0.00005 -2.97850 D25 -0.71571 -0.00002 -0.00017 -0.00023 -0.00039 -0.71610 D26 1.61941 -0.00000 -0.00006 0.00003 -0.00004 1.61938 D27 -2.98103 -0.00000 0.00004 0.00001 0.00005 -2.98097 D28 -0.64591 0.00001 0.00014 0.00027 0.00041 -0.64550 D29 -1.07752 0.00002 0.00011 0.00023 0.00033 -1.07718 D30 1.03925 0.00001 0.00005 0.00021 0.00027 1.03952 D31 3.11797 0.00001 0.00005 0.00015 0.00020 3.11818 D32 1.16921 0.00000 -0.00022 -0.00005 -0.00027 1.16894 D33 -2.99721 -0.00001 -0.00027 -0.00006 -0.00033 -2.99754 D34 -0.91849 -0.00001 -0.00027 -0.00012 -0.00040 -0.91889 D35 -0.58104 -0.00001 -0.00009 -0.00026 -0.00035 -0.58138 D36 1.47164 -0.00001 -0.00023 -0.00020 -0.00043 1.47121 D37 -2.66092 -0.00001 -0.00008 -0.00016 -0.00024 -2.66117 D38 1.77270 -0.00000 -0.00008 -0.00000 -0.00008 1.77262 D39 -2.45780 -0.00000 -0.00022 0.00005 -0.00017 -2.45797 D40 -0.30719 0.00000 -0.00006 0.00009 0.00002 -0.30716 D41 -0.60517 0.00001 -0.00011 0.00024 0.00014 -0.60504 D42 -2.75226 0.00000 -0.00020 0.00010 -0.00009 -2.75235 D43 1.41736 0.00001 -0.00003 0.00019 0.00017 1.41753 D44 -2.77228 -0.00001 0.00003 0.00000 0.00003 -2.77225 D45 1.36382 -0.00001 -0.00006 -0.00014 -0.00020 1.36362 D46 -0.74974 -0.00000 0.00011 -0.00005 0.00006 -0.74968 D47 1.44057 -0.00001 0.00002 0.00005 0.00008 1.44065 D48 -0.70651 -0.00001 -0.00007 -0.00009 -0.00015 -0.70667 D49 -2.82008 0.00000 0.00010 0.00000 0.00011 -2.81997 D50 1.20463 0.00001 -0.00011 0.00011 0.00000 1.20464 D51 -2.97725 0.00001 -0.00009 0.00018 0.00008 -2.97717 D52 -0.88368 0.00001 -0.00017 0.00015 -0.00002 -0.88370 D53 -0.89455 -0.00001 -0.00005 0.00001 -0.00004 -0.89459 D54 1.20675 -0.00000 -0.00003 0.00007 0.00004 1.20679 D55 -2.98286 -0.00001 -0.00011 0.00005 -0.00006 -2.98292 D56 -2.98775 0.00000 0.00019 0.00007 0.00026 -2.98749 D57 -0.88645 0.00001 0.00021 0.00013 0.00034 -0.88611 D58 1.20712 0.00000 0.00013 0.00011 0.00024 1.20736 D59 -0.25359 0.00001 0.00009 -0.00003 0.00006 -0.25352 D60 -2.37465 0.00001 0.00015 -0.00001 0.00014 -2.37451 D61 1.83346 0.00000 0.00018 -0.00005 0.00013 1.83359 D62 -2.36757 0.00001 0.00016 -0.00005 0.00011 -2.36746 D63 1.79455 0.00001 0.00021 -0.00002 0.00019 1.79474 D64 -0.28053 0.00000 0.00024 -0.00006 0.00018 -0.28035 D65 1.83625 0.00000 0.00020 -0.00014 0.00006 1.83631 D66 -0.28482 0.00000 0.00025 -0.00011 0.00014 -0.28468 D67 -2.35990 -0.00000 0.00028 -0.00015 0.00013 -2.35976 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-8.046373D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6128 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.5664 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5071 -DE/DX = 0.0001 ! ! R6 R(2,17) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,18) 1.091 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3562 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5085 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0896 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5952 -DE/DX = 0.0001 ! ! R13 R(6,15) 1.0945 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0915 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0938 -DE/DX = 0.0 ! ! R16 R(7,9) 1.5281 -DE/DX = 0.0 ! ! R17 R(9,10) 1.5738 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0932 -DE/DX = 0.0 ! ! R19 R(9,14) 1.0926 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0919 -DE/DX = 0.0 ! ! R21 R(10,12) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.2137 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.1697 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.354 -DE/DX = 0.0 ! ! A4 A(7,1,19) 110.1645 -DE/DX = 0.0 ! ! A5 A(7,1,20) 108.3738 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.4601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 98.6466 -DE/DX = 0.0 ! ! A8 A(1,2,17) 112.0947 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.029 -DE/DX = 0.0 ! ! A10 A(3,2,17) 114.1105 -DE/DX = 0.0 ! ! A11 A(3,2,18) 113.9088 -DE/DX = 0.0 ! ! A12 A(17,2,18) 108.7058 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.1288 -DE/DX = 0.0 ! ! A14 A(2,3,10) 112.3684 -DE/DX = 0.0 ! ! A15 A(4,3,10) 116.8652 -DE/DX = 0.0 ! ! A16 A(3,4,5) 116.6986 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.0977 -DE/DX = 0.0 ! ! A18 A(5,4,6) 114.5251 -DE/DX = 0.0 ! ! A19 A(4,6,7) 100.6113 -DE/DX = 0.0 ! ! A20 A(4,6,15) 117.7029 -DE/DX = 0.0 ! ! A21 A(4,6,16) 110.0774 -DE/DX = 0.0 ! ! A22 A(7,6,15) 108.5239 -DE/DX = 0.0 ! ! A23 A(7,6,16) 112.7507 -DE/DX = 0.0 ! ! A24 A(15,6,16) 107.2177 -DE/DX = 0.0 ! ! A25 A(1,7,6) 112.9053 -DE/DX = 0.0 ! ! A26 A(1,7,8) 109.7155 -DE/DX = 0.0 ! ! A27 A(1,7,9) 106.338 -DE/DX = 0.0 ! ! A28 A(6,7,8) 110.1288 -DE/DX = 0.0 ! ! A29 A(6,7,9) 105.7576 -DE/DX = 0.0 ! ! A30 A(8,7,9) 111.918 -DE/DX = 0.0 ! ! A31 A(7,9,10) 105.7266 -DE/DX = 0.0 ! ! A32 A(7,9,13) 111.7306 -DE/DX = 0.0 ! ! A33 A(7,9,14) 110.6301 -DE/DX = 0.0 ! ! A34 A(10,9,13) 110.6135 -DE/DX = 0.0 ! ! A35 A(10,9,14) 110.4975 -DE/DX = 0.0 ! ! A36 A(13,9,14) 107.675 -DE/DX = 0.0 ! ! A37 A(3,10,9) 106.832 -DE/DX = 0.0 ! ! A38 A(3,10,11) 111.339 -DE/DX = 0.0 ! ! A39 A(3,10,12) 110.1035 -DE/DX = 0.0 ! ! A40 A(9,10,11) 110.9506 -DE/DX = 0.0 ! ! A41 A(9,10,12) 110.1615 -DE/DX = 0.0 ! ! A42 A(11,10,12) 107.4783 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -12.463 -DE/DX = 0.0 ! ! D2 D(7,1,2,17) 108.046 -DE/DX = 0.0 ! ! D3 D(7,1,2,18) -131.5466 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 109.2672 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -130.2238 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -9.8164 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -133.4377 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -12.9287 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 107.4786 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) 60.4711 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -176.2806 -DE/DX = 0.0 ! ! D12 D(2,1,7,9) -55.065 -DE/DX = 0.0 ! ! D13 D(19,1,7,6) -60.1121 -DE/DX = 0.0 ! ! D14 D(19,1,7,8) 63.1362 -DE/DX = 0.0 ! ! D15 D(19,1,7,9) -175.6482 -DE/DX = 0.0 ! ! D16 D(20,1,7,6) -177.4202 -DE/DX = 0.0 ! ! D17 D(20,1,7,8) -54.1719 -DE/DX = 0.0 ! ! D18 D(20,1,7,9) 67.0437 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -58.1694 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 73.9966 -DE/DX = 0.0 ! ! D21 D(17,2,3,4) -177.1743 -DE/DX = 0.0 ! ! D22 D(17,2,3,10) -45.0082 -DE/DX = 0.0 ! ! D23 D(18,2,3,4) 57.1818 -DE/DX = 0.0 ! ! D24 D(18,2,3,10) -170.6522 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -41.0069 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) 92.7855 -DE/DX = 0.0 ! ! D27 D(10,3,4,5) -170.8002 -DE/DX = 0.0 ! ! D28 D(10,3,4,6) -37.0077 -DE/DX = 0.0 ! ! D29 D(2,3,10,9) -61.7371 -DE/DX = 0.0 ! ! D30 D(2,3,10,11) 59.5449 -DE/DX = 0.0 ! ! D31 D(2,3,10,12) 178.6467 -DE/DX = 0.0 ! ! D32 D(4,3,10,9) 66.9906 -DE/DX = 0.0 ! ! D33 D(4,3,10,11) -171.7274 -DE/DX = 0.0 ! ! D34 D(4,3,10,12) -52.6257 -DE/DX = 0.0 ! ! D35 D(3,4,6,7) -33.2909 -DE/DX = 0.0 ! ! D36 D(3,4,6,15) 84.319 -DE/DX = 0.0 ! ! D37 D(3,4,6,16) -152.4597 -DE/DX = 0.0 ! ! D38 D(5,4,6,7) 101.5684 -DE/DX = 0.0 ! ! D39 D(5,4,6,15) -140.8218 -DE/DX = 0.0 ! ! D40 D(5,4,6,16) -17.6004 -DE/DX = 0.0 ! ! D41 D(4,6,7,1) -34.674 -DE/DX = 0.0 ! ! D42 D(4,6,7,8) -157.6928 -DE/DX = 0.0 ! ! D43 D(4,6,7,9) 81.2089 -DE/DX = 0.0 ! ! D44 D(15,6,7,1) -158.8399 -DE/DX = 0.0 ! ! D45 D(15,6,7,8) 78.1413 -DE/DX = 0.0 ! ! D46 D(15,6,7,9) -42.957 -DE/DX = 0.0 ! ! D47 D(16,6,7,1) 82.5386 -DE/DX = 0.0 ! ! D48 D(16,6,7,8) -40.4803 -DE/DX = 0.0 ! ! D49 D(16,6,7,9) -161.5786 -DE/DX = 0.0 ! ! D50 D(1,7,9,10) 69.0204 -DE/DX = 0.0 ! ! D51 D(1,7,9,13) -170.584 -DE/DX = 0.0 ! ! D52 D(1,7,9,14) -50.631 -DE/DX = 0.0 ! ! D53 D(6,7,9,10) -51.2539 -DE/DX = 0.0 ! ! D54 D(6,7,9,13) 69.1416 -DE/DX = 0.0 ! ! D55 D(6,7,9,14) -170.9053 -DE/DX = 0.0 ! ! D56 D(8,7,9,10) -171.1854 -DE/DX = 0.0 ! ! D57 D(8,7,9,13) -50.7899 -DE/DX = 0.0 ! ! D58 D(8,7,9,14) 69.1632 -DE/DX = 0.0 ! ! D59 D(7,9,10,3) -14.5294 -DE/DX = 0.0 ! ! D60 D(7,9,10,11) -136.0574 -DE/DX = 0.0 ! ! D61 D(7,9,10,12) 105.0494 -DE/DX = 0.0 ! ! D62 D(13,9,10,3) -135.6519 -DE/DX = 0.0 ! ! D63 D(13,9,10,11) 102.82 -DE/DX = 0.0 ! ! D64 D(13,9,10,12) -16.0732 -DE/DX = 0.0 ! ! D65 D(14,9,10,3) 105.2092 -DE/DX = 0.0 ! ! D66 D(14,9,10,11) -16.3189 -DE/DX = 0.0 ! ! D67 D(14,9,10,12) -135.212 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006526 0.020156 0.021217 2 6 0 -0.031819 0.004870 1.633750 3 6 0 1.454379 0.001303 1.883637 4 6 0 2.025116 -1.075406 1.288505 5 1 0 1.482652 -2.017841 1.357728 6 6 0 2.515486 -0.733061 -0.102844 7 6 0 1.418806 0.337358 -0.545713 8 1 0 1.375798 0.402860 -1.636674 9 6 0 1.849296 1.659237 0.088547 10 6 0 2.085346 1.344335 1.612309 11 1 0 1.651010 2.122176 2.243564 12 1 0 3.153614 1.306786 1.827187 13 1 0 2.761797 2.049778 -0.369606 14 1 0 1.069121 2.414985 -0.029558 15 1 0 3.505325 -0.275308 -0.195163 16 1 0 2.512299 -1.625435 -0.731393 17 1 0 -0.551781 0.874179 2.045134 18 1 0 -0.539407 -0.899333 1.972999 19 1 0 -0.344668 -0.956762 -0.334304 20 1 0 -0.704916 0.768978 -0.363116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.612804 0.000000 3 C 2.367110 1.507064 0.000000 4 C 2.633219 2.348866 1.356180 0.000000 5 H 2.856106 2.541883 2.086701 1.089607 0.000000 6 C 2.635008 3.170025 2.368828 1.514436 2.202425 7 C 1.566395 2.639113 2.452741 2.393297 3.028882 8 H 2.192232 3.582660 3.544011 3.341191 3.851967 9 C 2.476932 2.943327 2.475289 2.991502 3.907192 10 C 2.942950 2.505397 1.508468 2.442053 3.425242 11 H 3.479187 2.772503 2.160166 3.358069 4.237074 12 H 3.860496 3.446649 2.143565 2.690451 3.750421 13 H 3.454811 3.999922 3.314015 3.613697 4.600589 14 H 2.625795 3.128469 3.103965 3.851499 4.663209 15 H 3.530894 3.991842 2.933309 2.243311 3.088543 16 H 3.101430 3.837229 3.256356 2.149388 2.361902 17 H 2.263383 1.093296 2.193780 3.318700 3.602114 18 H 2.222358 1.091017 2.189592 2.660134 2.391305 19 H 1.093208 2.212656 3.012262 2.874624 2.707020 20 H 1.093707 2.241516 3.209327 3.685469 3.938669 6 7 8 9 10 6 C 0.000000 7 C 1.595192 0.000000 8 H 2.223025 1.093772 0.000000 9 C 2.490688 1.528061 2.186108 0.000000 10 C 2.728066 2.472920 3.456258 1.573764 0.000000 11 H 3.795435 3.319572 4.253003 2.213082 1.091865 12 H 2.879792 3.095158 3.997005 2.201894 1.090311 13 H 2.806426 2.183351 2.497758 1.093200 2.209801 14 H 3.465189 2.169154 2.593361 1.092601 2.207879 15 H 1.094459 2.202682 2.659464 2.562302 2.811857 16 H 1.091520 2.254498 2.495024 3.449774 3.807198 17 H 4.074942 3.299072 4.182513 3.195265 2.713453 18 H 3.697180 3.421682 4.288759 3.975341 3.471811 19 H 2.878210 2.197562 2.550440 3.440310 3.871604 20 H 3.562983 2.174817 2.466853 2.742364 3.466829 11 12 13 14 15 11 H 0.000000 12 H 1.759560 0.000000 13 H 2.840378 2.351905 0.000000 14 H 2.364617 3.003451 1.764699 0.000000 15 H 3.890220 2.591645 2.447303 3.633207 0.000000 16 H 4.861767 3.944051 3.701396 4.347451 1.759683 17 H 2.539519 3.736924 4.265302 3.050533 4.774972 18 H 3.741744 4.304257 5.008293 4.193125 4.631435 19 H 4.484194 4.694004 4.323269 3.668835 3.912312 20 H 3.765145 4.469331 3.695753 2.442910 4.341068 16 17 18 19 20 16 H 0.000000 17 H 4.831745 0.000000 18 H 4.141723 1.775021 0.000000 19 H 2.960923 3.009480 2.316218 0.000000 20 H 4.027320 2.415406 2.875428 1.763175 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868018 0.244257 1.269332 2 6 0 -1.673116 -0.403938 0.031270 3 6 0 -0.605128 -0.277621 -1.024517 4 6 0 -0.241441 1.021044 -1.167439 5 1 0 -1.042735 1.759080 -1.145649 6 6 0 0.944869 1.354964 -0.287279 7 6 0 0.659550 0.405946 0.962759 8 1 0 1.175619 0.785720 1.849202 9 6 0 1.165409 -0.977765 0.557271 10 6 0 0.506469 -1.280413 -0.839488 11 1 0 0.128789 -2.304100 -0.879387 12 1 0 1.244707 -1.172512 -1.634560 13 1 0 2.255713 -1.004167 0.482273 14 1 0 0.865203 -1.728103 1.292556 15 1 0 1.944052 1.130459 -0.673379 16 1 0 0.930378 2.414392 -0.024946 17 1 0 -1.980715 -1.433204 0.234474 18 1 0 -2.563475 0.194753 -0.166582 19 1 0 -1.312603 1.217634 1.492905 20 1 0 -0.976504 -0.378803 2.161644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7082353 2.5129553 2.4315704 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18083 -10.17986 -10.17789 -10.17511 -10.16931 Alpha occ. eigenvalues -- -10.16914 -10.16505 -10.15727 -0.87390 -0.75641 Alpha occ. eigenvalues -- -0.73961 -0.73774 -0.61599 -0.61407 -0.57296 Alpha occ. eigenvalues -- -0.50528 -0.48748 -0.47043 -0.45794 -0.40669 Alpha occ. eigenvalues -- -0.40556 -0.38801 -0.38515 -0.36519 -0.35425 Alpha occ. eigenvalues -- -0.34725 -0.33577 -0.31417 -0.29849 -0.20629 Alpha virt. eigenvalues -- -0.04203 0.00036 0.01941 0.01974 0.02414 Alpha virt. eigenvalues -- 0.04037 0.04159 0.04312 0.05071 0.05577 Alpha virt. eigenvalues -- 0.06930 0.08837 0.09143 0.09448 0.09904 Alpha virt. eigenvalues -- 0.10142 0.10455 0.12215 0.12965 0.13681 Alpha virt. eigenvalues -- 0.13950 0.14248 0.14642 0.15048 0.15355 Alpha virt. eigenvalues -- 0.16086 0.16755 0.17484 0.18064 0.18533 Alpha virt. eigenvalues -- 0.19184 0.19397 0.20914 0.21114 0.21359 Alpha virt. eigenvalues -- 0.21539 0.22665 0.23442 0.23693 0.24581 Alpha virt. eigenvalues -- 0.25044 0.26035 0.26678 0.27453 0.28836 Alpha virt. eigenvalues -- 0.29615 0.31135 0.31502 0.33186 0.33376 Alpha virt. eigenvalues -- 0.34652 0.35518 0.37659 0.38100 0.40349 Alpha virt. eigenvalues -- 0.42347 0.43906 0.45270 0.46635 0.47564 Alpha virt. eigenvalues -- 0.48134 0.49536 0.51229 0.52405 0.53540 Alpha virt. eigenvalues -- 0.54742 0.55975 0.56582 0.58114 0.58740 Alpha virt. eigenvalues -- 0.60423 0.61862 0.63762 0.64111 0.64906 Alpha virt. eigenvalues -- 0.65093 0.65367 0.66344 0.66859 0.67611 Alpha virt. eigenvalues -- 0.68166 0.68405 0.69538 0.70999 0.71131 Alpha virt. eigenvalues -- 0.71967 0.73415 0.73768 0.74837 0.75526 Alpha virt. eigenvalues -- 0.77068 0.79246 0.83685 0.86761 0.87840 Alpha virt. eigenvalues -- 0.90440 0.92714 0.93947 0.97056 0.99263 Alpha virt. eigenvalues -- 1.01041 1.02077 1.05665 1.07230 1.08498 Alpha virt. eigenvalues -- 1.12901 1.14119 1.17008 1.17784 1.19428 Alpha virt. eigenvalues -- 1.21120 1.23706 1.24121 1.24939 1.26344 Alpha virt. eigenvalues -- 1.27939 1.30069 1.31747 1.33221 1.33816 Alpha virt. eigenvalues -- 1.34967 1.36763 1.37799 1.39707 1.40479 Alpha virt. eigenvalues -- 1.41332 1.43181 1.43948 1.44593 1.46391 Alpha virt. eigenvalues -- 1.48653 1.50261 1.51083 1.52229 1.56733 Alpha virt. eigenvalues -- 1.63318 1.67897 1.73186 1.74504 1.76439 Alpha virt. eigenvalues -- 1.78751 1.83539 1.85155 1.89336 1.90492 Alpha virt. eigenvalues -- 1.92049 1.93152 1.96567 1.99845 2.01460 Alpha virt. eigenvalues -- 2.03667 2.08721 2.12389 2.15325 2.19914 Alpha virt. eigenvalues -- 2.21452 2.23829 2.24993 2.26879 2.28699 Alpha virt. eigenvalues -- 2.32015 2.34488 2.36395 2.37808 2.38226 Alpha virt. eigenvalues -- 2.39996 2.42777 2.44368 2.50510 2.51216 Alpha virt. eigenvalues -- 2.55360 2.59163 2.62527 2.62928 2.73750 Alpha virt. eigenvalues -- 2.74948 2.75312 2.77667 2.80421 2.82172 Alpha virt. eigenvalues -- 2.84035 2.86837 2.88534 2.90076 2.90510 Alpha virt. eigenvalues -- 2.91957 2.94674 2.96072 2.99869 3.05601 Alpha virt. eigenvalues -- 3.08223 3.11784 3.18586 3.22643 3.25505 Alpha virt. eigenvalues -- 3.30344 3.31488 3.35652 3.36425 3.39646 Alpha virt. eigenvalues -- 3.40720 3.42613 3.45336 3.46341 3.48556 Alpha virt. eigenvalues -- 3.49027 3.51716 3.53519 3.54431 3.56938 Alpha virt. eigenvalues -- 3.57619 3.58870 3.59432 3.61449 3.64042 Alpha virt. eigenvalues -- 3.64685 3.67059 3.67462 3.68229 3.68670 Alpha virt. eigenvalues -- 3.71568 3.73278 3.74155 3.75328 3.77835 Alpha virt. eigenvalues -- 3.78329 3.81195 3.84456 3.84757 3.90946 Alpha virt. eigenvalues -- 3.92320 3.96064 4.01329 4.03708 4.03902 Alpha virt. eigenvalues -- 4.04961 4.21089 4.24776 4.25926 4.27908 Alpha virt. eigenvalues -- 4.31259 4.33192 4.36939 4.39845 4.41418 Alpha virt. eigenvalues -- 4.43298 4.52699 4.63790 4.68970 4.90550 Alpha virt. eigenvalues -- 23.80192 23.86182 23.95987 23.98909 24.02924 Alpha virt. eigenvalues -- 24.05328 24.10782 24.27576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193516 0.141814 0.207342 -0.215348 0.017297 0.084706 2 C 0.141814 5.306613 0.207663 0.028032 -0.000195 -0.046192 3 C 0.207342 0.207663 5.940694 -0.751032 -0.139745 0.574412 4 C -0.215348 0.028032 -0.751032 6.767107 0.504093 -0.455026 5 H 0.017297 -0.000195 -0.139745 0.504093 0.624284 -0.090393 6 C 0.084706 -0.046192 0.574412 -0.455026 -0.090393 5.722525 7 C 0.190989 0.070727 -0.044855 -0.423535 -0.005469 0.222571 8 H -0.028076 0.005926 0.008794 0.014733 -0.000290 -0.039260 9 C -0.000581 -0.142121 0.193155 -0.000247 -0.008514 0.033630 10 C -0.149349 0.070755 -0.222528 0.375330 0.029845 -0.410917 11 H 0.002183 -0.001320 -0.074272 0.029603 -0.000248 -0.001535 12 H -0.004138 0.011613 -0.066500 0.016234 0.000043 0.010630 13 H 0.021905 0.000066 -0.002703 0.012166 0.000109 -0.011003 14 H 0.008622 0.000652 0.012497 -0.000243 0.000215 0.028628 15 H 0.018077 0.004397 -0.040528 0.005507 0.007661 0.405196 16 H 0.001108 -0.006242 0.004507 -0.018353 -0.012711 0.374004 17 H -0.051422 0.427960 -0.141147 0.094722 0.000934 -0.023386 18 H -0.039120 0.415680 -0.073036 0.037604 0.003616 -0.007895 19 H 0.411877 -0.055843 -0.033581 0.071484 -0.004048 -0.036856 20 H 0.432155 -0.051129 -0.002303 0.023306 0.000236 0.010492 7 8 9 10 11 12 1 C 0.190989 -0.028076 -0.000581 -0.149349 0.002183 -0.004138 2 C 0.070727 0.005926 -0.142121 0.070755 -0.001320 0.011613 3 C -0.044855 0.008794 0.193155 -0.222528 -0.074272 -0.066500 4 C -0.423535 0.014733 -0.000247 0.375330 0.029603 0.016234 5 H -0.005469 -0.000290 -0.008514 0.029845 -0.000248 0.000043 6 C 0.222571 -0.039260 0.033630 -0.410917 -0.001535 0.010630 7 C 5.528228 0.377734 0.077528 0.197314 0.011779 -0.014586 8 H 0.377734 0.615006 -0.014018 0.005235 -0.000063 -0.000210 9 C 0.077528 -0.014018 5.302926 0.007279 -0.053981 -0.027417 10 C 0.197314 0.005235 0.007279 5.727411 0.430695 0.414549 11 H 0.011779 -0.000063 -0.053981 0.430695 0.599580 -0.038975 12 H -0.014586 -0.000210 -0.027417 0.414549 -0.038975 0.596670 13 H -0.044617 -0.005022 0.399109 -0.028970 0.004497 -0.016237 14 H -0.087572 -0.002687 0.462714 -0.082998 -0.014676 0.007281 15 H -0.088301 0.000333 -0.000651 0.010750 0.000457 -0.000212 16 H -0.020776 -0.005326 0.007755 0.008784 0.000017 -0.000059 17 H -0.007122 -0.000090 0.009746 0.016312 0.003030 0.000640 18 H -0.000187 -0.000031 -0.003809 0.018843 0.000266 -0.000445 19 H -0.032886 -0.002741 0.026684 -0.005732 -0.000029 0.000199 20 H -0.066595 -0.003460 -0.001094 0.001883 -0.000080 0.000010 13 14 15 16 17 18 1 C 0.021905 0.008622 0.018077 0.001108 -0.051422 -0.039120 2 C 0.000066 0.000652 0.004397 -0.006242 0.427960 0.415680 3 C -0.002703 0.012497 -0.040528 0.004507 -0.141147 -0.073036 4 C 0.012166 -0.000243 0.005507 -0.018353 0.094722 0.037604 5 H 0.000109 0.000215 0.007661 -0.012711 0.000934 0.003616 6 C -0.011003 0.028628 0.405196 0.374004 -0.023386 -0.007895 7 C -0.044617 -0.087572 -0.088301 -0.020776 -0.007122 -0.000187 8 H -0.005022 -0.002687 0.000333 -0.005326 -0.000090 -0.000031 9 C 0.399109 0.462714 -0.000651 0.007755 0.009746 -0.003809 10 C -0.028970 -0.082998 0.010750 0.008784 0.016312 0.018843 11 H 0.004497 -0.014676 0.000457 0.000017 0.003030 0.000266 12 H -0.016237 0.007281 -0.000212 -0.000059 0.000640 -0.000445 13 H 0.605795 -0.039631 0.003653 0.000006 -0.000068 0.000108 14 H -0.039631 0.609233 0.000630 -0.000448 -0.000338 -0.000068 15 H 0.003653 0.000630 0.604662 -0.037074 0.000251 0.000131 16 H 0.000006 -0.000448 -0.037074 0.598117 0.000074 -0.000020 17 H -0.000068 -0.000338 0.000251 0.000074 0.619573 -0.035450 18 H 0.000108 -0.000068 0.000131 -0.000020 -0.035450 0.588514 19 H -0.000598 0.000239 0.000004 0.001273 0.006766 -0.015774 20 H 0.000217 0.001630 -0.000062 -0.000321 -0.009651 0.004465 19 20 1 C 0.411877 0.432155 2 C -0.055843 -0.051129 3 C -0.033581 -0.002303 4 C 0.071484 0.023306 5 H -0.004048 0.000236 6 C -0.036856 0.010492 7 C -0.032886 -0.066595 8 H -0.002741 -0.003460 9 C 0.026684 -0.001094 10 C -0.005732 0.001883 11 H -0.000029 -0.000080 12 H 0.000199 0.000010 13 H -0.000598 0.000217 14 H 0.000239 0.001630 15 H 0.000004 -0.000062 16 H 0.001273 -0.000321 17 H 0.006766 -0.009651 18 H -0.015774 0.004465 19 H 0.604088 -0.037879 20 H -0.037879 0.593260 Mulliken charges: 1 1 C -0.243558 2 C -0.388853 3 C 0.443168 4 C -0.116137 5 H 0.073281 6 C -0.344331 7 C 0.159631 8 H 0.073514 9 C -0.268094 10 C -0.414493 11 H 0.103072 12 H 0.110910 13 H 0.101219 14 H 0.096320 15 H 0.105119 16 H 0.105685 17 H 0.088666 18 H 0.106608 19 H 0.103352 20 H 0.104921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035284 2 C -0.193579 3 C 0.443168 4 C -0.042857 6 C -0.133527 7 C 0.233145 9 C -0.070556 10 C -0.200511 Electronic spatial extent (au): = 771.7465 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2484 Y= -0.1048 Z= 1.5228 Tot= 1.5465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9825 YY= -49.7977 ZZ= -55.0844 XY= -0.3726 XZ= -1.0728 YZ= 0.7170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6391 YY= 1.8238 ZZ= -3.4629 XY= -0.3726 XZ= -1.0728 YZ= 0.7170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2831 YYY= 0.0625 ZZZ= 12.5082 XYY= -1.7338 XXY= 1.4941 XXZ= 0.1153 XZZ= 3.0834 YZZ= -2.6779 YYZ= 2.5549 XYZ= 1.5588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -398.9587 YYYY= -352.4130 ZZZZ= -363.9225 XXXY= -4.8317 XXXZ= -3.2310 YYYX= 1.1879 YYYZ= 2.9724 ZZZX= -6.0678 ZZZY= 5.8462 XXYY= -128.2970 XXZZ= -126.6455 YYZZ= -120.0104 XXYZ= 0.2931 YYXZ= 0.2044 ZZXY= -0.4544 N-N= 3.919808468318D+02 E-N=-1.506720872980D+03 KE= 3.105692244093D+02 B after Tr= 0.009919 -0.002407 -0.001982 Rot= 0.999997 -0.000687 0.000576 -0.002294 Ang= -0.28 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 C,4,B5,3,A4,2,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 C,7,B8,1,A7,2,D6,0 C,3,B9,2,A8,1,D7,0 H,10,B10,3,A9,2,D8,0 H,10,B11,3,A10,2,D9,0 H,9,B12,7,A11,1,D10,0 H,9,B13,7,A12,1,D11,0 H,6,B14,7,A13,1,D12,0 H,6,B15,7,A14,1,D13,0 H,2,B16,1,A15,7,D14,0 H,2,B17,1,A16,7,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.61280389 B2=1.50706365 B3=1.35618006 B4=1.08960723 B5=1.51443558 B6=1.56639549 B7=1.09377178 B8=1.52806086 B9=1.50846754 B10=1.09186497 B11=1.09031115 B12=1.09319963 B13=1.09260077 B14=1.09445943 B15=1.09151971 B16=1.09329644 B17=1.09101682 B18=1.09320817 B19=1.09370668 A1=98.64661437 A2=110.12877509 A3=116.69856056 A4=111.09772377 A5=112.2136556 A6=109.71552 A7=106.33801968 A8=112.36843045 A9=111.33903941 A10=110.10346283 A11=111.73064994 A12=110.63005516 A13=108.52392003 A14=112.75070976 A15=112.09467402 A16=109.02901589 A17=108.16972141 A18=110.35401446 D1=-58.16944738 D2=-41.00688244 D3=92.78554824 D4=-12.46296602 D5=-176.28057077 D6=-55.06498041 D7=73.99662043 D8=59.54491705 D9=178.64667311 D10=-170.58403783 D11=-50.63098269 D12=-158.83986451 D13=82.53856704 D14=108.04603037 D15=-131.54658923 D16=109.26717449 D17=-133.43773186 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H12\ESSELMAN\24-Oct-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H12 anti-bredt olefin\\0,1\C ,-0.006525545,0.0201561937,0.0212166331\C,-0.031818879,0.0048696679,1. 6337497196\C,1.4543790764,0.0013029434,1.8836371932\C,2.025116155,-1.0 754057618,1.2885053483\H,1.4826515204,-2.017841056,1.3577277748\C,2.51 54856377,-0.7330606787,-0.1028439018\C,1.4188056025,0.3373584037,-0.54 57125526\H,1.3757980935,0.4028602371,-1.6366738572\C,1.8492956399,1.65 92370459,0.0885470014\C,2.0853464491,1.3443351198,1.6123088294\H,1.651 0095847,2.1221763077,2.2435644752\H,3.1536140774,1.3067862846,1.827187 3143\H,2.7617970788,2.0497783257,-0.3696058758\H,1.0691208341,2.414985 0246,-0.0295576635\H,3.5053247224,-0.275308317,-0.1951629535\H,2.51229 90006,-1.6254345157,-0.7313930718\H,-0.5517810027,0.8741792896,2.04513 43176\H,-0.5394073917,-0.899332585,1.9729987199\H,-0.34466797,-0.95676 19451,-0.3343037689\H,-0.7049160129,0.7689776714,-0.3631158385\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-312.0675982\RMSD=4.594e-09\RMSF=3.586 e-05\Dipole=-0.2752068,0.2236339,-0.4944182\Quadrupole=0.527177,0.8759 165,-1.4030935,1.0238318,-1.2655277,1.3477737\PG=C01 [X(C8H12)]\\@ The archive entry for this job was punched. WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 49 minutes 7.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 7.4 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Oct 24 16:49:20 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/422285/Gau-2252668.chk" ----------------------- C8H12 anti-bredt olefin ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.006525545,0.0201561937,0.0212166331 C,0,-0.031818879,0.0048696679,1.6337497196 C,0,1.4543790764,0.0013029434,1.8836371932 C,0,2.025116155,-1.0754057618,1.2885053483 H,0,1.4826515204,-2.017841056,1.3577277748 C,0,2.5154856377,-0.7330606787,-0.1028439018 C,0,1.4188056025,0.3373584037,-0.5457125526 H,0,1.3757980935,0.4028602371,-1.6366738572 C,0,1.8492956399,1.6592370459,0.0885470014 C,0,2.0853464491,1.3443351198,1.6123088294 H,0,1.6510095847,2.1221763077,2.2435644752 H,0,3.1536140774,1.3067862846,1.8271873143 H,0,2.7617970788,2.0497783257,-0.3696058758 H,0,1.0691208341,2.4149850246,-0.0295576635 H,0,3.5053247224,-0.275308317,-0.1951629535 H,0,2.5122990006,-1.6254345157,-0.7313930718 H,0,-0.5517810027,0.8741792896,2.0451343176 H,0,-0.5394073917,-0.899332585,1.9729987199 H,0,-0.34466797,-0.9567619451,-0.3343037689 H,0,-0.7049160129,0.7689776714,-0.3631158385 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6128 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5664 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5071 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.091 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3562 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5085 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5144 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.5952 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.0915 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0938 calculate D2E/DX2 analytically ! ! R16 R(7,9) 1.5281 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.5738 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0932 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0919 calculate D2E/DX2 analytically ! ! R21 R(10,12) 1.0903 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 112.2137 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 108.1697 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.354 calculate D2E/DX2 analytically ! ! A4 A(7,1,19) 110.1645 calculate D2E/DX2 analytically ! ! A5 A(7,1,20) 108.3738 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.4601 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 98.6466 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 112.0947 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 109.029 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 114.1105 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 113.9088 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 108.7058 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.1288 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 112.3684 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 116.8652 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 116.6986 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.0977 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 114.5251 calculate D2E/DX2 analytically ! ! A19 A(4,6,7) 100.6113 calculate D2E/DX2 analytically ! ! A20 A(4,6,15) 117.7029 calculate D2E/DX2 analytically ! ! A21 A(4,6,16) 110.0774 calculate D2E/DX2 analytically ! ! A22 A(7,6,15) 108.5239 calculate D2E/DX2 analytically ! ! A23 A(7,6,16) 112.7507 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 107.2177 calculate D2E/DX2 analytically ! ! A25 A(1,7,6) 112.9053 calculate D2E/DX2 analytically ! ! A26 A(1,7,8) 109.7155 calculate D2E/DX2 analytically ! ! A27 A(1,7,9) 106.338 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 110.1288 calculate D2E/DX2 analytically ! ! A29 A(6,7,9) 105.7576 calculate D2E/DX2 analytically ! ! A30 A(8,7,9) 111.918 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 105.7266 calculate D2E/DX2 analytically ! ! A32 A(7,9,13) 111.7306 calculate D2E/DX2 analytically ! ! A33 A(7,9,14) 110.6301 calculate D2E/DX2 analytically ! ! A34 A(10,9,13) 110.6135 calculate D2E/DX2 analytically ! ! A35 A(10,9,14) 110.4975 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 107.675 calculate D2E/DX2 analytically ! ! A37 A(3,10,9) 106.832 calculate D2E/DX2 analytically ! ! A38 A(3,10,11) 111.339 calculate D2E/DX2 analytically ! ! A39 A(3,10,12) 110.1035 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 110.9506 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 110.1615 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 107.4783 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -12.463 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,17) 108.046 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,18) -131.5466 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 109.2672 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,17) -130.2238 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) -9.8164 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -133.4377 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,17) -12.9287 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 107.4786 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,6) 60.4711 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,8) -176.2806 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,9) -55.065 calculate D2E/DX2 analytically ! ! D13 D(19,1,7,6) -60.1121 calculate D2E/DX2 analytically ! ! D14 D(19,1,7,8) 63.1362 calculate D2E/DX2 analytically ! ! D15 D(19,1,7,9) -175.6482 calculate D2E/DX2 analytically ! ! D16 D(20,1,7,6) -177.4202 calculate D2E/DX2 analytically ! ! D17 D(20,1,7,8) -54.1719 calculate D2E/DX2 analytically ! ! D18 D(20,1,7,9) 67.0437 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -58.1694 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) 73.9966 calculate D2E/DX2 analytically ! ! D21 D(17,2,3,4) -177.1743 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,10) -45.0082 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,4) 57.1818 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,10) -170.6522 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -41.0069 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,6) 92.7855 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,5) -170.8002 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,6) -37.0077 calculate D2E/DX2 analytically ! ! D29 D(2,3,10,9) -61.7371 calculate D2E/DX2 analytically ! ! D30 D(2,3,10,11) 59.5449 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,12) 178.6467 calculate D2E/DX2 analytically ! ! D32 D(4,3,10,9) 66.9906 calculate D2E/DX2 analytically ! ! D33 D(4,3,10,11) -171.7274 calculate D2E/DX2 analytically ! ! D34 D(4,3,10,12) -52.6257 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,7) -33.2909 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,15) 84.319 calculate D2E/DX2 analytically ! ! D37 D(3,4,6,16) -152.4597 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,7) 101.5684 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,15) -140.8218 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,16) -17.6004 calculate D2E/DX2 analytically ! ! D41 D(4,6,7,1) -34.674 calculate D2E/DX2 analytically ! ! D42 D(4,6,7,8) -157.6928 calculate D2E/DX2 analytically ! ! D43 D(4,6,7,9) 81.2089 calculate D2E/DX2 analytically ! ! D44 D(15,6,7,1) -158.8399 calculate D2E/DX2 analytically ! ! D45 D(15,6,7,8) 78.1413 calculate D2E/DX2 analytically ! ! D46 D(15,6,7,9) -42.957 calculate D2E/DX2 analytically ! ! D47 D(16,6,7,1) 82.5386 calculate D2E/DX2 analytically ! ! D48 D(16,6,7,8) -40.4803 calculate D2E/DX2 analytically ! ! D49 D(16,6,7,9) -161.5786 calculate D2E/DX2 analytically ! ! D50 D(1,7,9,10) 69.0204 calculate D2E/DX2 analytically ! ! D51 D(1,7,9,13) -170.584 calculate D2E/DX2 analytically ! ! D52 D(1,7,9,14) -50.631 calculate D2E/DX2 analytically ! ! D53 D(6,7,9,10) -51.2539 calculate D2E/DX2 analytically ! ! D54 D(6,7,9,13) 69.1416 calculate D2E/DX2 analytically ! ! D55 D(6,7,9,14) -170.9053 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,10) -171.1854 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,13) -50.7899 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,14) 69.1632 calculate D2E/DX2 analytically ! ! D59 D(7,9,10,3) -14.5294 calculate D2E/DX2 analytically ! ! D60 D(7,9,10,11) -136.0574 calculate D2E/DX2 analytically ! ! D61 D(7,9,10,12) 105.0494 calculate D2E/DX2 analytically ! ! D62 D(13,9,10,3) -135.6519 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,11) 102.82 calculate D2E/DX2 analytically ! ! D64 D(13,9,10,12) -16.0732 calculate D2E/DX2 analytically ! ! D65 D(14,9,10,3) 105.2092 calculate D2E/DX2 analytically ! ! D66 D(14,9,10,11) -16.3189 calculate D2E/DX2 analytically ! ! D67 D(14,9,10,12) -135.212 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 -0.006526 0.020156 0.021217 2 6 0 -0.031819 0.004870 1.633750 3 6 0 1.454379 0.001303 1.883637 4 6 0 2.025116 -1.075406 1.288505 5 1 0 1.482652 -2.017841 1.357728 6 6 0 2.515486 -0.733061 -0.102844 7 6 0 1.418806 0.337358 -0.545713 8 1 0 1.375798 0.402860 -1.636674 9 6 0 1.849296 1.659237 0.088547 10 6 0 2.085346 1.344335 1.612309 11 1 0 1.651010 2.122176 2.243564 12 1 0 3.153614 1.306786 1.827187 13 1 0 2.761797 2.049778 -0.369606 14 1 0 1.069121 2.414985 -0.029558 15 1 0 3.505325 -0.275308 -0.195163 16 1 0 2.512299 -1.625435 -0.731393 17 1 0 -0.551781 0.874179 2.045134 18 1 0 -0.539407 -0.899333 1.972999 19 1 0 -0.344668 -0.956762 -0.334304 20 1 0 -0.704916 0.768978 -0.363116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.612804 0.000000 3 C 2.367110 1.507064 0.000000 4 C 2.633219 2.348866 1.356180 0.000000 5 H 2.856106 2.541883 2.086701 1.089607 0.000000 6 C 2.635008 3.170025 2.368828 1.514436 2.202425 7 C 1.566395 2.639113 2.452741 2.393297 3.028882 8 H 2.192232 3.582660 3.544011 3.341191 3.851967 9 C 2.476932 2.943327 2.475289 2.991502 3.907192 10 C 2.942950 2.505397 1.508468 2.442053 3.425242 11 H 3.479187 2.772503 2.160166 3.358069 4.237074 12 H 3.860496 3.446649 2.143565 2.690451 3.750421 13 H 3.454811 3.999922 3.314015 3.613697 4.600589 14 H 2.625795 3.128469 3.103965 3.851499 4.663209 15 H 3.530894 3.991842 2.933309 2.243311 3.088543 16 H 3.101430 3.837229 3.256356 2.149388 2.361902 17 H 2.263383 1.093296 2.193780 3.318700 3.602114 18 H 2.222358 1.091017 2.189592 2.660134 2.391305 19 H 1.093208 2.212656 3.012262 2.874624 2.707020 20 H 1.093707 2.241516 3.209327 3.685469 3.938669 6 7 8 9 10 6 C 0.000000 7 C 1.595192 0.000000 8 H 2.223025 1.093772 0.000000 9 C 2.490688 1.528061 2.186108 0.000000 10 C 2.728066 2.472920 3.456258 1.573764 0.000000 11 H 3.795435 3.319572 4.253003 2.213082 1.091865 12 H 2.879792 3.095158 3.997005 2.201894 1.090311 13 H 2.806426 2.183351 2.497758 1.093200 2.209801 14 H 3.465189 2.169154 2.593361 1.092601 2.207879 15 H 1.094459 2.202682 2.659464 2.562302 2.811857 16 H 1.091520 2.254498 2.495024 3.449774 3.807198 17 H 4.074942 3.299072 4.182513 3.195265 2.713453 18 H 3.697180 3.421682 4.288759 3.975341 3.471811 19 H 2.878210 2.197562 2.550440 3.440310 3.871604 20 H 3.562983 2.174817 2.466853 2.742364 3.466829 11 12 13 14 15 11 H 0.000000 12 H 1.759560 0.000000 13 H 2.840378 2.351905 0.000000 14 H 2.364617 3.003451 1.764699 0.000000 15 H 3.890220 2.591645 2.447303 3.633207 0.000000 16 H 4.861767 3.944051 3.701396 4.347451 1.759683 17 H 2.539519 3.736924 4.265302 3.050533 4.774972 18 H 3.741744 4.304257 5.008293 4.193125 4.631435 19 H 4.484194 4.694004 4.323269 3.668835 3.912312 20 H 3.765145 4.469331 3.695753 2.442910 4.341068 16 17 18 19 20 16 H 0.000000 17 H 4.831745 0.000000 18 H 4.141723 1.775021 0.000000 19 H 2.960923 3.009480 2.316218 0.000000 20 H 4.027320 2.415406 2.875428 1.763175 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868018 0.244257 1.269332 2 6 0 -1.673116 -0.403938 0.031270 3 6 0 -0.605128 -0.277621 -1.024517 4 6 0 -0.241441 1.021044 -1.167439 5 1 0 -1.042735 1.759080 -1.145649 6 6 0 0.944869 1.354964 -0.287279 7 6 0 0.659550 0.405946 0.962759 8 1 0 1.175619 0.785720 1.849202 9 6 0 1.165409 -0.977765 0.557271 10 6 0 0.506469 -1.280413 -0.839488 11 1 0 0.128789 -2.304100 -0.879387 12 1 0 1.244707 -1.172512 -1.634560 13 1 0 2.255713 -1.004167 0.482273 14 1 0 0.865203 -1.728103 1.292556 15 1 0 1.944052 1.130459 -0.673379 16 1 0 0.930378 2.414392 -0.024946 17 1 0 -1.980715 -1.433204 0.234474 18 1 0 -2.563475 0.194753 -0.166582 19 1 0 -1.312603 1.217634 1.492905 20 1 0 -0.976504 -0.378803 2.161644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7082353 2.5129553 2.4315704 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.9808468318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 5.52D-06 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/422285/Gau-2252668.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.067598199 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 288 NBasis= 288 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 288 NOA= 30 NOB= 30 NVA= 258 NVB= 258 **** Warning!!: The largest alpha MO coefficient is 0.88662165D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=884146747. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.23D-14 1.59D-09 XBig12= 1.03D+02 6.07D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.23D-14 1.59D-09 XBig12= 1.97D+01 9.56D-01. 60 vectors produced by pass 2 Test12= 1.23D-14 1.59D-09 XBig12= 2.77D-01 6.29D-02. 60 vectors produced by pass 3 Test12= 1.23D-14 1.59D-09 XBig12= 9.89D-04 4.27D-03. 60 vectors produced by pass 4 Test12= 1.23D-14 1.59D-09 XBig12= 1.57D-06 1.63D-04. 38 vectors produced by pass 5 Test12= 1.23D-14 1.59D-09 XBig12= 1.59D-09 5.60D-06. 7 vectors produced by pass 6 Test12= 1.23D-14 1.59D-09 XBig12= 1.69D-12 1.35D-07. 3 vectors produced by pass 7 Test12= 1.23D-14 1.59D-09 XBig12= 1.82D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 Solved reduced A of dimension 348 with 63 vectors. Isotropic polarizability for W= 0.000000 91.33 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18083 -10.17986 -10.17789 -10.17511 -10.16931 Alpha occ. eigenvalues -- -10.16914 -10.16505 -10.15727 -0.87390 -0.75641 Alpha occ. eigenvalues -- -0.73961 -0.73774 -0.61599 -0.61407 -0.57296 Alpha occ. eigenvalues -- -0.50528 -0.48748 -0.47043 -0.45794 -0.40669 Alpha occ. eigenvalues -- -0.40556 -0.38801 -0.38515 -0.36519 -0.35425 Alpha occ. eigenvalues -- -0.34725 -0.33577 -0.31417 -0.29849 -0.20629 Alpha virt. eigenvalues -- -0.04203 0.00036 0.01941 0.01974 0.02414 Alpha virt. eigenvalues -- 0.04037 0.04159 0.04312 0.05071 0.05577 Alpha virt. eigenvalues -- 0.06930 0.08837 0.09143 0.09448 0.09904 Alpha virt. eigenvalues -- 0.10142 0.10455 0.12215 0.12965 0.13681 Alpha virt. eigenvalues -- 0.13950 0.14248 0.14642 0.15048 0.15355 Alpha virt. eigenvalues -- 0.16086 0.16755 0.17484 0.18064 0.18533 Alpha virt. eigenvalues -- 0.19184 0.19397 0.20914 0.21114 0.21359 Alpha virt. eigenvalues -- 0.21539 0.22665 0.23442 0.23693 0.24581 Alpha virt. eigenvalues -- 0.25044 0.26035 0.26678 0.27453 0.28836 Alpha virt. eigenvalues -- 0.29615 0.31135 0.31502 0.33186 0.33376 Alpha virt. eigenvalues -- 0.34652 0.35518 0.37659 0.38100 0.40349 Alpha virt. eigenvalues -- 0.42347 0.43906 0.45270 0.46635 0.47564 Alpha virt. eigenvalues -- 0.48134 0.49536 0.51229 0.52405 0.53540 Alpha virt. eigenvalues -- 0.54742 0.55975 0.56582 0.58114 0.58740 Alpha virt. eigenvalues -- 0.60423 0.61862 0.63762 0.64111 0.64906 Alpha virt. eigenvalues -- 0.65093 0.65367 0.66344 0.66859 0.67611 Alpha virt. eigenvalues -- 0.68166 0.68405 0.69538 0.70999 0.71131 Alpha virt. eigenvalues -- 0.71967 0.73415 0.73768 0.74837 0.75526 Alpha virt. eigenvalues -- 0.77068 0.79246 0.83685 0.86761 0.87840 Alpha virt. eigenvalues -- 0.90440 0.92714 0.93947 0.97056 0.99263 Alpha virt. eigenvalues -- 1.01041 1.02077 1.05665 1.07230 1.08498 Alpha virt. eigenvalues -- 1.12901 1.14119 1.17008 1.17784 1.19428 Alpha virt. eigenvalues -- 1.21120 1.23706 1.24121 1.24939 1.26344 Alpha virt. eigenvalues -- 1.27939 1.30069 1.31747 1.33221 1.33816 Alpha virt. eigenvalues -- 1.34967 1.36763 1.37799 1.39707 1.40479 Alpha virt. eigenvalues -- 1.41332 1.43181 1.43948 1.44593 1.46391 Alpha virt. eigenvalues -- 1.48653 1.50261 1.51083 1.52229 1.56733 Alpha virt. eigenvalues -- 1.63318 1.67897 1.73186 1.74504 1.76439 Alpha virt. eigenvalues -- 1.78751 1.83539 1.85155 1.89336 1.90492 Alpha virt. eigenvalues -- 1.92049 1.93152 1.96567 1.99845 2.01460 Alpha virt. eigenvalues -- 2.03667 2.08721 2.12389 2.15325 2.19914 Alpha virt. eigenvalues -- 2.21452 2.23829 2.24993 2.26879 2.28699 Alpha virt. eigenvalues -- 2.32015 2.34488 2.36395 2.37808 2.38226 Alpha virt. eigenvalues -- 2.39996 2.42777 2.44368 2.50510 2.51216 Alpha virt. eigenvalues -- 2.55360 2.59163 2.62527 2.62928 2.73750 Alpha virt. eigenvalues -- 2.74948 2.75312 2.77667 2.80421 2.82172 Alpha virt. eigenvalues -- 2.84035 2.86837 2.88534 2.90076 2.90510 Alpha virt. eigenvalues -- 2.91957 2.94674 2.96072 2.99869 3.05601 Alpha virt. eigenvalues -- 3.08223 3.11784 3.18586 3.22643 3.25505 Alpha virt. eigenvalues -- 3.30344 3.31488 3.35652 3.36425 3.39646 Alpha virt. eigenvalues -- 3.40720 3.42613 3.45336 3.46341 3.48556 Alpha virt. eigenvalues -- 3.49027 3.51716 3.53519 3.54431 3.56938 Alpha virt. eigenvalues -- 3.57620 3.58870 3.59432 3.61449 3.64042 Alpha virt. eigenvalues -- 3.64685 3.67059 3.67462 3.68229 3.68670 Alpha virt. eigenvalues -- 3.71568 3.73278 3.74155 3.75328 3.77835 Alpha virt. eigenvalues -- 3.78329 3.81195 3.84456 3.84757 3.90946 Alpha virt. eigenvalues -- 3.92320 3.96064 4.01329 4.03708 4.03902 Alpha virt. eigenvalues -- 4.04961 4.21089 4.24776 4.25926 4.27908 Alpha virt. eigenvalues -- 4.31259 4.33192 4.36939 4.39845 4.41418 Alpha virt. eigenvalues -- 4.43298 4.52699 4.63790 4.68970 4.90550 Alpha virt. eigenvalues -- 23.80192 23.86182 23.95987 23.98909 24.02924 Alpha virt. eigenvalues -- 24.05328 24.10782 24.27576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193516 0.141814 0.207342 -0.215348 0.017297 0.084706 2 C 0.141814 5.306613 0.207662 0.028032 -0.000195 -0.046192 3 C 0.207342 0.207662 5.940693 -0.751032 -0.139745 0.574412 4 C -0.215348 0.028032 -0.751032 6.767107 0.504093 -0.455026 5 H 0.017297 -0.000195 -0.139745 0.504093 0.624284 -0.090393 6 C 0.084706 -0.046192 0.574412 -0.455026 -0.090393 5.722525 7 C 0.190989 0.070726 -0.044855 -0.423535 -0.005469 0.222571 8 H -0.028076 0.005926 0.008794 0.014733 -0.000290 -0.039260 9 C -0.000581 -0.142121 0.193154 -0.000247 -0.008514 0.033630 10 C -0.149349 0.070755 -0.222528 0.375330 0.029845 -0.410917 11 H 0.002183 -0.001320 -0.074272 0.029603 -0.000248 -0.001535 12 H -0.004138 0.011613 -0.066500 0.016234 0.000043 0.010630 13 H 0.021905 0.000066 -0.002703 0.012166 0.000109 -0.011003 14 H 0.008622 0.000651 0.012497 -0.000243 0.000215 0.028628 15 H 0.018077 0.004397 -0.040528 0.005507 0.007661 0.405196 16 H 0.001108 -0.006242 0.004507 -0.018353 -0.012711 0.374004 17 H -0.051422 0.427960 -0.141147 0.094722 0.000934 -0.023386 18 H -0.039120 0.415680 -0.073036 0.037604 0.003616 -0.007895 19 H 0.411877 -0.055843 -0.033581 0.071484 -0.004048 -0.036856 20 H 0.432155 -0.051129 -0.002303 0.023306 0.000236 0.010492 7 8 9 10 11 12 1 C 0.190989 -0.028076 -0.000581 -0.149349 0.002183 -0.004138 2 C 0.070726 0.005926 -0.142121 0.070755 -0.001320 0.011613 3 C -0.044855 0.008794 0.193154 -0.222528 -0.074272 -0.066500 4 C -0.423535 0.014733 -0.000247 0.375330 0.029603 0.016234 5 H -0.005469 -0.000290 -0.008514 0.029845 -0.000248 0.000043 6 C 0.222571 -0.039260 0.033630 -0.410917 -0.001535 0.010630 7 C 5.528229 0.377734 0.077528 0.197314 0.011779 -0.014586 8 H 0.377734 0.615006 -0.014018 0.005235 -0.000063 -0.000210 9 C 0.077528 -0.014018 5.302926 0.007279 -0.053981 -0.027417 10 C 0.197314 0.005235 0.007279 5.727411 0.430695 0.414549 11 H 0.011779 -0.000063 -0.053981 0.430695 0.599580 -0.038975 12 H -0.014586 -0.000210 -0.027417 0.414549 -0.038975 0.596670 13 H -0.044617 -0.005022 0.399109 -0.028970 0.004497 -0.016237 14 H -0.087572 -0.002687 0.462714 -0.082998 -0.014676 0.007281 15 H -0.088301 0.000333 -0.000651 0.010750 0.000457 -0.000212 16 H -0.020776 -0.005326 0.007755 0.008784 0.000017 -0.000059 17 H -0.007122 -0.000090 0.009746 0.016312 0.003030 0.000640 18 H -0.000187 -0.000031 -0.003809 0.018843 0.000266 -0.000445 19 H -0.032886 -0.002741 0.026684 -0.005732 -0.000029 0.000199 20 H -0.066595 -0.003460 -0.001094 0.001883 -0.000080 0.000010 13 14 15 16 17 18 1 C 0.021905 0.008622 0.018077 0.001108 -0.051422 -0.039120 2 C 0.000066 0.000651 0.004397 -0.006242 0.427960 0.415680 3 C -0.002703 0.012497 -0.040528 0.004507 -0.141147 -0.073036 4 C 0.012166 -0.000243 0.005507 -0.018353 0.094722 0.037604 5 H 0.000109 0.000215 0.007661 -0.012711 0.000934 0.003616 6 C -0.011003 0.028628 0.405196 0.374004 -0.023386 -0.007895 7 C -0.044617 -0.087572 -0.088301 -0.020776 -0.007122 -0.000187 8 H -0.005022 -0.002687 0.000333 -0.005326 -0.000090 -0.000031 9 C 0.399109 0.462714 -0.000651 0.007755 0.009746 -0.003809 10 C -0.028970 -0.082998 0.010750 0.008784 0.016312 0.018843 11 H 0.004497 -0.014676 0.000457 0.000017 0.003030 0.000266 12 H -0.016237 0.007281 -0.000212 -0.000059 0.000640 -0.000445 13 H 0.605795 -0.039631 0.003653 0.000006 -0.000068 0.000108 14 H -0.039631 0.609233 0.000630 -0.000448 -0.000338 -0.000068 15 H 0.003653 0.000630 0.604662 -0.037074 0.000251 0.000131 16 H 0.000006 -0.000448 -0.037074 0.598117 0.000074 -0.000020 17 H -0.000068 -0.000338 0.000251 0.000074 0.619573 -0.035450 18 H 0.000108 -0.000068 0.000131 -0.000020 -0.035450 0.588514 19 H -0.000598 0.000239 0.000004 0.001273 0.006766 -0.015774 20 H 0.000217 0.001630 -0.000062 -0.000321 -0.009651 0.004465 19 20 1 C 0.411877 0.432155 2 C -0.055843 -0.051129 3 C -0.033581 -0.002303 4 C 0.071484 0.023306 5 H -0.004048 0.000236 6 C -0.036856 0.010492 7 C -0.032886 -0.066595 8 H -0.002741 -0.003460 9 C 0.026684 -0.001094 10 C -0.005732 0.001883 11 H -0.000029 -0.000080 12 H 0.000199 0.000010 13 H -0.000598 0.000217 14 H 0.000239 0.001630 15 H 0.000004 -0.000062 16 H 0.001273 -0.000321 17 H 0.006766 -0.009651 18 H -0.015774 0.004465 19 H 0.604088 -0.037879 20 H -0.037879 0.593260 Mulliken charges: 1 1 C -0.243558 2 C -0.388853 3 C 0.443169 4 C -0.116138 5 H 0.073281 6 C -0.344331 7 C 0.159631 8 H 0.073514 9 C -0.268094 10 C -0.414492 11 H 0.103072 12 H 0.110910 13 H 0.101219 14 H 0.096319 15 H 0.105119 16 H 0.105685 17 H 0.088666 18 H 0.106608 19 H 0.103352 20 H 0.104921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035284 2 C -0.193579 3 C 0.443169 4 C -0.042857 6 C -0.133527 7 C 0.233145 9 C -0.070556 10 C -0.200511 APT charges: 1 1 C 0.059474 2 C 0.205538 3 C -0.066270 4 C -0.214324 5 H 0.004007 6 C 0.178330 7 C 0.063778 8 H -0.039292 9 C 0.083811 10 C 0.063745 11 H -0.022848 12 H -0.021940 13 H -0.046486 14 H -0.038445 15 H -0.026346 16 H -0.029971 17 H -0.050759 18 H -0.018256 19 H -0.041608 20 H -0.042139 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024273 2 C 0.136523 3 C -0.066270 4 C -0.210317 6 C 0.122014 7 C 0.024486 9 C -0.001120 10 C 0.018958 Electronic spatial extent (au): = 771.7465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2484 Y= -0.1048 Z= 1.5228 Tot= 1.5465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9825 YY= -49.7977 ZZ= -55.0844 XY= -0.3726 XZ= -1.0728 YZ= 0.7170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6391 YY= 1.8238 ZZ= -3.4629 XY= -0.3726 XZ= -1.0728 YZ= 0.7170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2831 YYY= 0.0625 ZZZ= 12.5082 XYY= -1.7338 XXY= 1.4941 XXZ= 0.1153 XZZ= 3.0833 YZZ= -2.6779 YYZ= 2.5549 XYZ= 1.5588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -398.9587 YYYY= -352.4130 ZZZZ= -363.9225 XXXY= -4.8317 XXXZ= -3.2310 YYYX= 1.1879 YYYZ= 2.9724 ZZZX= -6.0678 ZZZY= 5.8462 XXYY= -128.2970 XXZZ= -126.6455 YYZZ= -120.0104 XXYZ= 0.2931 YYXZ= 0.2044 ZZXY= -0.4544 N-N= 3.919808468318D+02 E-N=-1.506720869139D+03 KE= 3.105692235357D+02 Exact polarizability: 90.767 2.760 93.912 0.489 -3.221 89.322 Approx polarizability: 132.275 11.121 154.220 0.641 -7.675 133.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.5991 0.0006 0.0008 0.0008 1.6783 10.4830 Low frequencies --- 203.1257 326.6829 345.3681 Diagonal vibrational polarizability: 2.6662868 6.1506311 2.4488515 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 -- 203.1254 326.6824 345.3679 Red. masses -- 1.7997 1.7620 1.8735 Frc consts -- 0.0437 0.1108 0.1317 IR Inten -- 0.1470 0.5584 0.2049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.01 -0.01 0.12 -0.06 -0.06 -0.03 -0.05 2 6 -0.06 0.10 -0.07 0.04 -0.05 0.02 -0.01 -0.12 -0.03 3 6 0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.02 0.08 0.00 4 6 0.04 -0.02 -0.03 0.04 -0.01 0.02 0.00 0.08 0.09 5 1 0.04 -0.01 -0.12 0.01 -0.03 0.00 0.05 0.12 0.18 6 6 -0.02 0.04 0.03 -0.03 0.07 0.12 0.12 -0.06 -0.05 7 6 -0.00 0.01 0.00 0.01 -0.04 -0.00 -0.02 0.03 0.01 8 1 -0.04 0.02 0.02 0.02 -0.12 0.03 -0.09 0.05 0.04 9 6 0.12 0.07 -0.03 0.03 -0.02 -0.08 0.05 0.07 -0.00 10 6 -0.07 -0.08 0.08 -0.07 -0.09 -0.02 -0.08 0.01 0.04 11 1 -0.20 -0.04 0.30 -0.20 -0.05 0.12 -0.21 0.06 0.19 12 1 -0.14 -0.31 -0.02 -0.11 -0.26 -0.08 -0.11 -0.18 -0.01 13 1 0.11 0.24 -0.22 0.03 0.07 -0.17 0.04 0.20 -0.13 14 1 0.36 0.04 0.04 0.16 -0.04 -0.05 0.21 0.03 0.02 15 1 0.02 0.12 0.09 0.04 0.30 0.17 0.01 -0.39 -0.13 16 1 -0.12 0.03 0.04 -0.26 0.04 0.22 0.44 -0.03 -0.14 17 1 -0.26 0.14 -0.13 0.21 -0.09 0.08 0.22 -0.20 -0.08 18 1 0.07 0.28 -0.08 -0.07 -0.21 0.02 -0.15 -0.30 0.05 19 1 -0.02 -0.17 0.23 0.08 0.24 -0.35 -0.11 -0.03 -0.14 20 1 0.07 -0.29 -0.11 -0.18 0.37 0.09 -0.05 0.04 -0.00 4 5 6 A A A Frequencies -- 401.6760 438.2215 470.8554 Red. masses -- 2.2213 2.9657 3.1307 Frc consts -- 0.2112 0.3356 0.4089 IR Inten -- 1.2041 8.5122 2.6021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 -0.01 -0.01 0.02 0.05 -0.07 -0.00 0.15 2 6 -0.09 0.09 0.01 0.08 0.04 -0.02 0.05 -0.03 0.13 3 6 -0.03 -0.09 0.03 0.07 -0.11 -0.10 -0.02 -0.01 0.01 4 6 -0.02 -0.08 0.09 -0.01 -0.05 0.23 0.19 -0.08 -0.17 5 1 -0.01 -0.07 0.16 -0.13 -0.19 0.54 0.28 0.03 -0.30 6 6 0.02 -0.10 0.02 0.04 0.11 -0.01 0.07 -0.04 0.04 7 6 -0.05 -0.05 0.04 -0.04 0.12 -0.02 -0.13 0.06 0.05 8 1 -0.06 -0.05 0.05 0.03 0.02 -0.02 -0.04 -0.02 0.03 9 6 0.12 0.04 -0.07 -0.13 0.07 -0.06 -0.09 0.11 -0.11 10 6 0.10 0.03 -0.07 -0.00 -0.15 -0.10 -0.03 0.02 -0.11 11 1 0.31 -0.04 -0.14 -0.03 -0.15 0.06 0.04 -0.01 -0.10 12 1 0.04 0.24 -0.10 0.05 -0.30 -0.07 -0.07 0.09 -0.13 13 1 0.12 0.30 -0.14 -0.12 -0.01 0.05 -0.09 0.27 -0.14 14 1 0.33 -0.09 -0.12 -0.24 0.14 -0.03 0.05 0.01 -0.14 15 1 -0.02 -0.25 -0.00 -0.02 -0.07 -0.06 0.18 -0.07 0.33 16 1 0.15 -0.08 -0.05 0.17 0.13 -0.11 -0.00 -0.01 -0.12 17 1 -0.28 0.16 0.09 -0.05 0.08 0.01 0.21 -0.08 0.14 18 1 0.03 0.21 -0.13 0.15 0.10 -0.13 -0.06 -0.19 0.16 19 1 0.04 0.18 -0.13 -0.13 -0.08 0.25 -0.18 -0.09 0.33 20 1 -0.22 0.21 0.06 0.14 -0.13 -0.05 0.06 -0.15 0.06 7 8 9 A A A Frequencies -- 548.7530 651.6650 746.3769 Red. masses -- 3.2473 5.8055 2.8141 Frc consts -- 0.5761 1.4526 0.9236 IR Inten -- 0.6609 29.1664 14.3108 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.12 -0.23 0.00 0.10 -0.08 -0.02 -0.12 2 6 0.21 0.09 -0.00 -0.02 -0.02 0.03 0.01 0.13 0.19 3 6 0.09 0.04 -0.14 0.24 0.10 0.40 -0.04 0.02 -0.11 4 6 -0.11 0.11 -0.09 -0.02 0.12 -0.11 0.02 0.05 0.05 5 1 -0.21 0.00 -0.03 -0.16 -0.05 0.15 0.06 0.09 0.05 6 6 -0.16 -0.12 -0.02 0.03 0.15 -0.16 0.04 0.05 -0.04 7 6 -0.09 -0.08 0.11 -0.08 -0.03 -0.08 -0.13 -0.08 -0.15 8 1 0.03 0.02 -0.01 -0.04 -0.19 -0.03 -0.27 -0.04 -0.08 9 6 0.02 -0.02 0.03 0.03 -0.15 -0.09 0.05 -0.07 0.06 10 6 0.03 -0.03 -0.02 0.10 -0.13 -0.03 0.08 -0.06 0.05 11 1 -0.22 0.05 0.15 -0.16 -0.04 -0.08 0.12 -0.07 -0.06 12 1 0.09 -0.35 -0.00 -0.01 -0.18 -0.14 0.15 -0.01 0.12 13 1 0.02 0.20 -0.03 0.04 -0.09 0.05 0.06 0.13 0.09 14 1 0.20 -0.15 -0.03 -0.01 -0.15 -0.10 0.17 -0.05 0.13 15 1 -0.27 -0.39 -0.11 -0.01 0.07 -0.22 0.08 0.15 -0.01 16 1 0.17 -0.12 -0.01 0.13 0.14 -0.14 -0.05 0.01 0.13 17 1 0.26 0.08 0.02 -0.14 0.01 -0.02 0.33 0.05 0.28 18 1 0.17 0.02 -0.03 0.10 0.05 -0.33 -0.24 -0.21 0.27 19 1 0.06 0.08 0.12 -0.22 0.01 0.08 0.03 -0.06 0.27 20 1 -0.16 0.01 0.06 -0.19 0.00 0.10 0.11 -0.22 -0.24 10 11 12 A A A Frequencies -- 755.4840 803.4600 809.0750 Red. masses -- 3.6380 1.4836 2.6710 Frc consts -- 1.2234 0.5643 1.0301 IR Inten -- 21.5595 6.6894 0.4390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.04 0.19 -0.00 -0.10 -0.03 0.01 -0.10 -0.15 2 6 -0.07 0.01 -0.06 -0.02 -0.01 0.11 0.18 0.05 0.06 3 6 -0.07 -0.03 -0.19 -0.02 -0.01 -0.05 0.02 -0.03 0.06 4 6 0.04 -0.04 0.05 0.01 0.02 -0.00 0.02 -0.07 -0.00 5 1 0.09 0.03 -0.22 0.06 0.09 -0.33 -0.06 -0.16 0.21 6 6 0.05 0.17 -0.17 0.01 0.07 -0.01 0.02 0.09 -0.10 7 6 0.11 -0.04 0.17 -0.02 -0.02 0.05 -0.04 -0.04 0.13 8 1 0.20 0.02 0.09 -0.11 -0.04 0.11 -0.19 -0.02 0.20 9 6 0.09 -0.12 0.05 0.03 0.04 -0.02 -0.04 -0.01 0.04 10 6 -0.03 0.00 -0.01 0.06 -0.01 -0.05 -0.15 0.07 0.00 11 1 0.04 -0.02 -0.11 -0.06 0.02 0.24 -0.04 0.04 -0.22 12 1 0.03 0.06 0.05 -0.02 -0.29 -0.16 -0.09 0.32 0.09 13 1 0.08 -0.15 -0.08 0.04 -0.15 0.27 -0.06 0.11 -0.26 14 1 0.16 -0.19 0.00 -0.29 0.05 -0.13 0.22 -0.14 0.02 15 1 0.06 0.24 -0.20 -0.04 -0.13 -0.01 0.04 0.09 -0.03 16 1 -0.08 0.19 -0.25 0.18 0.10 -0.11 -0.08 0.12 -0.23 17 1 0.18 -0.08 -0.10 -0.26 0.04 0.02 -0.01 0.10 0.03 18 1 -0.25 -0.24 -0.01 0.10 0.21 0.22 0.30 0.20 0.04 19 1 -0.08 0.07 0.17 0.08 0.01 -0.34 0.04 -0.05 -0.29 20 1 -0.31 0.01 0.15 -0.14 0.19 0.16 -0.21 0.00 -0.10 13 14 15 A A A Frequencies -- 845.2743 860.8197 863.1045 Red. masses -- 1.8134 2.3342 1.6784 Frc consts -- 0.7634 1.0191 0.7366 IR Inten -- 15.4321 13.7770 1.3384 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.09 0.06 -0.01 0.05 0.06 0.04 -0.08 2 6 0.00 -0.05 -0.02 -0.05 -0.06 0.01 -0.04 0.01 -0.01 3 6 0.01 -0.00 -0.04 -0.03 0.04 -0.03 -0.00 -0.02 0.03 4 6 0.01 0.04 0.05 0.00 0.07 -0.08 -0.02 0.02 -0.03 5 1 0.06 0.09 -0.29 -0.03 0.03 0.39 -0.06 -0.01 -0.40 6 6 0.01 0.06 -0.02 0.04 0.00 0.01 -0.05 0.09 0.09 7 6 -0.07 -0.06 -0.09 -0.05 0.05 -0.01 0.01 0.08 0.08 8 1 0.08 -0.19 -0.12 -0.13 0.27 -0.05 -0.04 -0.05 0.16 9 6 -0.12 -0.00 -0.05 0.06 -0.02 0.18 0.00 -0.06 -0.02 10 6 0.02 -0.02 0.12 -0.04 -0.13 -0.17 -0.01 -0.10 -0.01 11 1 0.14 -0.05 -0.14 0.00 -0.14 -0.36 0.13 -0.15 -0.27 12 1 0.19 0.17 0.30 0.08 0.04 -0.03 0.01 0.18 0.05 13 1 -0.12 0.29 -0.27 0.05 0.19 0.05 -0.00 -0.05 -0.15 14 1 0.26 0.02 0.13 0.25 -0.02 0.27 0.11 -0.01 0.07 15 1 -0.02 -0.04 -0.05 0.10 0.07 0.14 -0.20 -0.39 -0.02 16 1 0.12 0.04 0.05 -0.03 -0.01 0.08 0.44 0.15 -0.14 17 1 -0.21 -0.02 -0.16 -0.27 -0.02 -0.11 0.10 -0.01 0.11 18 1 0.13 0.16 0.07 0.07 0.17 0.14 -0.12 -0.09 0.04 19 1 0.08 0.06 -0.20 0.00 0.01 -0.18 0.00 -0.03 0.11 20 1 0.05 0.23 0.27 0.10 0.19 0.20 0.11 -0.13 -0.19 16 17 18 A A A Frequencies -- 906.1980 935.7543 953.4568 Red. masses -- 2.0104 2.5525 1.6814 Frc consts -- 0.9727 1.3168 0.9006 IR Inten -- 51.3691 2.8567 1.8099 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.01 0.19 0.09 0.00 -0.02 0.07 -0.06 2 6 -0.10 0.00 -0.02 -0.06 -0.04 -0.09 0.00 -0.08 0.05 3 6 -0.01 0.01 -0.02 0.02 0.00 0.07 -0.01 -0.02 -0.02 4 6 -0.04 0.01 -0.15 0.06 -0.04 0.11 -0.10 0.03 -0.01 5 1 -0.21 -0.18 0.63 0.14 0.05 -0.23 -0.01 0.14 -0.30 6 6 0.07 0.05 -0.01 -0.04 0.04 -0.10 0.11 -0.03 0.00 7 6 0.00 -0.09 0.10 -0.17 -0.08 0.03 0.05 0.02 0.07 8 1 0.01 -0.33 0.20 -0.30 0.02 0.06 0.02 -0.10 0.14 9 6 -0.08 0.07 -0.04 0.01 -0.03 0.05 -0.07 -0.03 0.02 10 6 0.06 -0.02 0.05 0.01 0.06 -0.06 0.05 0.03 -0.03 11 1 0.18 -0.07 0.21 -0.21 0.13 0.12 -0.16 0.10 0.08 12 1 0.10 -0.08 0.07 -0.13 -0.15 -0.22 0.12 -0.23 -0.00 13 1 -0.07 0.16 0.03 0.02 0.23 0.26 -0.07 0.22 -0.12 14 1 -0.03 -0.01 -0.10 -0.01 -0.25 -0.18 0.21 -0.19 -0.03 15 1 0.08 0.05 0.02 -0.01 0.02 0.01 0.12 0.25 -0.13 16 1 0.05 0.06 -0.02 -0.12 0.05 -0.14 -0.10 -0.06 0.16 17 1 0.06 -0.03 0.07 0.06 -0.06 -0.01 -0.31 0.04 0.20 18 1 -0.20 -0.11 0.10 -0.09 -0.09 -0.08 0.19 0.14 -0.14 19 1 0.22 0.05 0.06 0.28 0.09 0.19 -0.26 -0.09 0.17 20 1 -0.04 -0.05 -0.06 0.34 -0.02 -0.06 0.22 -0.11 -0.16 19 20 21 A A A Frequencies -- 973.1163 1004.8842 1029.1859 Red. masses -- 2.4546 2.1789 2.5307 Frc consts -- 1.3695 1.2963 1.5794 IR Inten -- 7.9794 2.6299 3.7207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.04 0.03 -0.00 -0.05 -0.03 -0.02 -0.03 2 6 -0.03 0.06 -0.00 -0.05 -0.01 0.03 -0.14 -0.03 0.10 3 6 0.02 0.05 0.08 0.01 0.07 -0.02 0.17 -0.02 -0.05 4 6 0.03 0.05 0.09 0.08 0.02 0.04 0.14 -0.04 -0.01 5 1 0.18 0.21 -0.33 0.17 0.11 0.32 -0.07 -0.27 0.14 6 6 -0.06 -0.09 -0.09 -0.10 -0.08 -0.05 -0.12 0.03 0.01 7 6 0.10 -0.04 0.08 -0.01 0.14 0.09 0.09 -0.04 -0.04 8 1 0.22 -0.13 0.04 -0.03 0.32 0.02 0.19 -0.02 -0.11 9 6 -0.10 0.15 0.04 -0.04 -0.11 -0.10 -0.05 0.02 0.08 10 6 0.03 -0.14 -0.09 0.10 -0.02 0.07 -0.03 0.12 -0.07 11 1 0.14 -0.18 -0.15 0.01 0.01 0.05 -0.37 0.25 -0.07 12 1 0.10 0.02 -0.01 0.18 -0.14 0.12 0.20 -0.18 0.11 13 1 -0.09 0.29 0.07 -0.05 -0.13 -0.28 -0.07 0.09 -0.22 14 1 0.02 0.20 0.13 0.11 -0.24 -0.17 0.16 0.02 0.16 15 1 -0.05 0.20 -0.25 -0.00 0.04 0.13 -0.25 -0.19 -0.21 16 1 -0.29 -0.12 0.00 -0.30 -0.03 -0.28 0.17 0.02 0.02 17 1 0.21 -0.02 -0.04 -0.08 -0.02 -0.09 -0.18 0.01 0.24 18 1 -0.16 -0.11 0.10 -0.05 0.09 0.31 -0.13 -0.07 -0.08 19 1 0.09 -0.01 -0.09 -0.18 -0.08 -0.13 0.12 0.03 0.06 20 1 -0.21 -0.07 -0.08 0.08 0.05 -0.00 0.01 -0.00 -0.01 22 23 24 A A A Frequencies -- 1097.9134 1113.7737 1118.9260 Red. masses -- 1.9494 1.2877 1.1162 Frc consts -- 1.3845 0.9412 0.8234 IR Inten -- 6.6032 0.2757 0.6980 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.03 -0.01 0.01 -0.01 0.01 -0.01 -0.00 2 6 -0.05 0.13 -0.02 0.02 0.04 -0.03 0.01 -0.00 -0.01 3 6 0.06 -0.03 0.03 -0.06 0.01 0.03 -0.05 0.01 0.02 4 6 -0.12 -0.06 0.00 0.01 -0.06 -0.01 -0.05 -0.02 0.01 5 1 -0.19 -0.14 -0.25 -0.05 -0.14 0.04 0.12 0.17 0.05 6 6 0.10 -0.01 0.03 -0.01 0.04 0.03 -0.01 0.01 0.01 7 6 -0.00 0.09 -0.01 0.02 0.02 -0.03 0.00 0.00 -0.02 8 1 -0.22 0.31 0.02 0.36 -0.20 -0.13 0.23 -0.22 -0.06 9 6 -0.07 -0.03 0.01 -0.03 -0.05 0.04 -0.00 -0.02 0.01 10 6 0.05 0.03 -0.04 0.05 0.03 -0.02 0.04 0.02 -0.02 11 1 -0.20 0.12 -0.00 -0.05 0.06 0.10 -0.22 0.11 -0.09 12 1 0.09 -0.16 -0.03 -0.13 -0.07 -0.19 0.14 -0.14 0.05 13 1 -0.09 -0.00 -0.27 -0.01 0.36 0.23 0.00 0.03 0.01 14 1 0.13 -0.12 -0.01 0.13 -0.16 -0.00 0.07 0.19 0.25 15 1 0.14 0.08 0.08 -0.08 -0.07 -0.08 0.16 -0.13 0.51 16 1 0.02 -0.04 0.13 0.10 0.05 -0.01 -0.08 0.12 -0.43 17 1 0.33 0.00 -0.08 0.11 -0.04 -0.31 0.00 0.03 0.13 18 1 -0.27 -0.20 -0.01 -0.04 0.08 0.40 0.03 -0.03 -0.19 19 1 0.22 0.03 -0.20 -0.35 -0.12 -0.14 0.11 0.03 -0.00 20 1 -0.07 0.15 0.21 0.01 -0.01 -0.02 -0.20 -0.07 -0.07 25 26 27 A A A Frequencies -- 1134.8197 1182.2948 1205.6290 Red. masses -- 1.1289 1.4310 1.2209 Frc consts -- 0.8565 1.1785 1.0456 IR Inten -- 2.2743 0.9058 3.4210 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.02 0.03 -0.01 -0.01 0.06 0.02 2 6 0.01 -0.02 -0.01 -0.04 -0.02 -0.01 0.03 -0.04 -0.04 3 6 -0.03 -0.02 0.03 0.12 -0.01 -0.03 -0.04 0.01 0.04 4 6 0.02 0.03 0.00 -0.05 0.00 0.02 0.01 -0.03 0.00 5 1 0.06 0.09 0.01 -0.19 -0.15 -0.14 -0.00 -0.05 -0.03 6 6 -0.01 0.05 -0.02 0.04 -0.02 -0.04 0.01 0.01 0.01 7 6 0.01 -0.03 -0.00 -0.05 -0.00 0.04 -0.00 -0.03 -0.02 8 1 0.24 0.47 -0.35 0.25 0.06 -0.17 -0.26 0.10 0.07 9 6 -0.04 -0.00 0.02 0.05 0.03 -0.04 -0.01 0.01 0.01 10 6 0.00 -0.00 -0.01 -0.04 -0.02 0.05 0.04 0.02 -0.04 11 1 0.22 -0.09 0.24 -0.27 0.08 -0.36 -0.01 0.04 0.11 12 1 -0.05 -0.01 -0.06 -0.04 0.13 0.06 0.14 -0.15 0.03 13 1 -0.05 0.06 -0.08 0.06 0.01 0.21 -0.04 -0.24 -0.31 14 1 0.04 -0.23 -0.18 -0.13 0.05 -0.09 0.03 0.21 0.24 15 1 0.05 -0.10 0.22 0.16 0.02 0.26 -0.05 0.01 -0.13 16 1 0.16 -0.02 0.26 -0.03 -0.06 0.13 0.03 -0.00 0.06 17 1 -0.03 0.03 0.22 -0.07 0.01 0.10 -0.04 -0.05 -0.16 18 1 0.04 -0.01 -0.11 -0.06 0.11 0.50 0.06 0.18 0.50 19 1 0.08 0.02 -0.01 -0.06 -0.02 0.02 0.16 0.10 0.19 20 1 -0.31 -0.14 -0.14 -0.21 -0.11 -0.14 -0.32 -0.18 -0.19 28 29 30 A A A Frequencies -- 1225.0169 1254.1013 1269.7770 Red. masses -- 1.2997 1.2809 1.2471 Frc consts -- 1.1492 1.1870 1.1846 IR Inten -- 2.2120 0.9565 2.7121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.04 -0.00 -0.02 0.02 -0.05 -0.00 -0.01 2 6 -0.01 0.01 0.04 -0.01 -0.01 -0.06 0.01 -0.04 0.04 3 6 0.07 -0.01 0.00 0.08 -0.02 -0.03 0.03 0.02 -0.03 4 6 -0.04 0.02 0.02 -0.01 0.05 0.01 -0.01 0.01 0.00 5 1 -0.10 -0.05 -0.12 -0.03 0.03 -0.02 -0.08 -0.06 -0.04 6 6 -0.02 0.00 -0.04 0.01 -0.03 0.02 0.02 -0.02 0.07 7 6 0.03 -0.06 0.00 -0.02 0.04 -0.04 0.05 0.02 -0.03 8 1 0.06 -0.05 -0.01 0.03 -0.26 0.06 -0.07 0.19 -0.03 9 6 -0.00 0.03 0.05 -0.02 -0.03 0.05 -0.04 -0.01 0.00 10 6 -0.04 0.01 -0.04 -0.01 0.02 -0.01 -0.00 -0.02 0.03 11 1 0.26 -0.11 0.26 0.28 -0.09 0.29 0.01 -0.03 -0.06 12 1 0.02 0.03 0.02 -0.36 0.14 -0.32 -0.18 0.10 -0.11 13 1 -0.03 -0.17 -0.23 -0.04 -0.09 -0.20 -0.01 0.28 0.20 14 1 0.00 -0.05 -0.04 0.08 -0.00 0.12 0.02 -0.19 -0.16 15 1 0.17 -0.12 0.51 0.02 0.06 -0.03 -0.01 0.07 -0.08 16 1 0.01 0.01 -0.07 -0.13 0.03 -0.26 -0.09 0.10 -0.42 17 1 0.00 -0.09 -0.48 -0.01 0.10 0.48 -0.11 -0.07 -0.28 18 1 -0.03 0.00 0.10 -0.04 0.05 0.26 0.06 0.03 0.01 19 1 -0.04 0.01 0.11 -0.01 -0.01 -0.05 0.51 0.20 0.25 20 1 0.36 0.08 0.04 -0.05 0.02 0.04 -0.13 -0.05 -0.06 31 32 33 A A A Frequencies -- 1281.5827 1302.4116 1313.2323 Red. masses -- 1.2594 1.5359 1.3376 Frc consts -- 1.2187 1.5350 1.3591 IR Inten -- 2.2146 0.3104 1.9957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.01 -0.11 -0.02 -0.01 -0.02 -0.00 -0.03 2 6 0.01 0.01 -0.06 0.04 -0.00 -0.09 0.00 0.01 -0.02 3 6 -0.01 0.01 0.04 -0.03 -0.02 0.02 -0.01 0.03 0.00 4 6 -0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.01 0.00 -0.00 5 1 -0.03 -0.02 -0.06 0.18 0.18 0.13 -0.17 -0.18 -0.06 6 6 0.02 -0.00 0.07 -0.04 0.03 -0.02 0.04 0.00 0.04 7 6 0.00 -0.04 -0.04 0.09 -0.04 -0.00 -0.02 -0.11 0.08 8 1 0.02 0.05 -0.09 -0.14 0.08 0.08 0.13 0.50 -0.28 9 6 0.03 0.04 0.02 -0.03 0.05 0.02 -0.02 -0.02 -0.06 10 6 -0.07 0.00 -0.04 0.06 -0.03 0.04 0.02 0.01 -0.00 11 1 0.09 -0.06 0.09 -0.29 0.10 -0.27 0.03 0.00 0.05 12 1 0.47 -0.11 0.45 -0.14 0.04 -0.14 -0.08 -0.00 -0.10 13 1 0.03 0.01 0.04 -0.04 0.01 -0.05 -0.01 0.02 0.06 14 1 -0.09 -0.25 -0.33 0.00 -0.12 -0.15 0.03 0.37 0.37 15 1 -0.03 0.04 -0.12 0.01 -0.11 0.19 -0.01 0.06 -0.12 16 1 -0.07 0.11 -0.38 0.12 -0.00 0.12 -0.06 0.08 -0.25 17 1 0.06 0.06 0.26 0.03 0.08 0.32 0.01 0.03 0.12 18 1 -0.01 0.05 0.19 0.01 0.08 0.31 0.00 0.00 -0.02 19 1 -0.10 -0.03 -0.06 0.17 0.09 0.10 -0.10 -0.04 -0.01 20 1 0.09 0.01 0.04 0.44 0.16 0.19 0.33 0.10 0.09 34 35 36 A A A Frequencies -- 1328.8815 1340.7933 1376.3509 Red. masses -- 1.3737 1.5094 1.4982 Frc consts -- 1.4293 1.5988 1.6722 IR Inten -- 0.1475 0.3773 0.3616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 -0.07 -0.05 -0.04 0.00 0.00 -0.01 2 6 0.01 -0.00 0.01 0.02 -0.02 -0.04 -0.02 0.03 0.01 3 6 -0.02 -0.01 0.01 -0.02 0.02 0.02 0.10 -0.12 0.01 4 6 -0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.08 -0.01 -0.04 5 1 0.09 0.10 0.04 -0.08 -0.13 -0.05 0.52 0.63 0.22 6 6 0.04 0.00 0.03 -0.01 -0.01 -0.05 0.00 0.02 0.03 7 6 -0.13 0.03 0.04 -0.02 0.11 0.04 -0.01 -0.01 0.02 8 1 0.56 -0.16 -0.27 0.20 -0.17 0.04 0.01 0.14 -0.05 9 6 0.03 0.05 0.06 0.02 -0.09 -0.06 0.00 -0.04 -0.04 10 6 0.04 -0.02 0.01 -0.06 0.04 -0.04 -0.05 0.04 -0.02 11 1 -0.11 0.04 -0.11 0.22 -0.07 0.22 0.03 0.01 0.12 12 1 -0.04 -0.02 -0.06 0.21 -0.09 0.20 0.03 0.05 0.07 13 1 -0.01 -0.36 -0.32 0.05 0.17 0.29 0.02 0.14 0.13 14 1 -0.03 -0.11 -0.12 0.06 0.12 0.18 -0.03 0.15 0.14 15 1 -0.08 0.08 -0.30 0.03 -0.01 0.06 -0.06 0.05 -0.16 16 1 -0.05 0.01 -0.00 0.05 -0.10 0.32 0.06 0.04 -0.01 17 1 0.01 -0.03 -0.15 0.01 0.02 0.13 0.04 -0.04 -0.18 18 1 0.02 0.00 -0.03 0.05 0.06 0.11 -0.08 -0.02 0.16 19 1 0.29 0.09 0.09 0.48 0.17 0.18 -0.00 -0.01 0.04 20 1 0.14 0.04 0.02 0.17 0.11 0.11 0.01 0.02 0.01 37 38 39 A A A Frequencies -- 1471.8466 1480.0164 1490.4646 Red. masses -- 1.0983 1.1050 1.1082 Frc consts -- 1.4018 1.4261 1.4505 IR Inten -- 0.4561 3.6390 7.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.06 0.01 -0.01 -0.02 -0.02 0.01 0.03 2 6 -0.04 -0.02 -0.00 -0.01 -0.00 -0.00 -0.07 -0.02 0.02 3 6 0.01 0.02 -0.00 -0.02 -0.02 0.00 0.01 -0.00 -0.01 4 6 -0.01 -0.02 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.00 5 1 0.02 0.02 -0.01 -0.04 -0.04 -0.00 0.01 0.02 0.01 6 6 0.02 0.02 0.00 -0.06 -0.05 -0.00 -0.01 -0.01 0.00 7 6 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.01 0.01 -0.01 0.02 -0.02 -0.01 -0.01 0.00 0.00 9 6 0.01 -0.00 0.01 0.02 -0.02 0.01 -0.02 0.02 -0.01 10 6 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 0.01 0.01 11 1 0.08 -0.03 -0.08 -0.05 0.02 0.00 0.06 -0.02 -0.07 12 1 -0.02 -0.10 -0.03 0.01 0.01 0.00 -0.03 -0.08 -0.03 13 1 -0.00 0.09 -0.08 0.00 0.16 -0.17 -0.00 -0.17 0.16 14 1 -0.12 0.01 -0.03 -0.23 0.06 -0.02 0.24 -0.06 0.03 15 1 -0.06 -0.24 -0.02 0.15 0.61 0.08 0.02 0.09 0.01 16 1 -0.23 -0.00 0.05 0.60 0.02 -0.15 0.09 0.00 -0.03 17 1 0.30 -0.09 0.05 0.10 -0.03 -0.00 0.57 -0.19 0.04 18 1 0.17 0.26 -0.05 0.05 0.07 -0.02 0.31 0.49 -0.10 19 1 -0.14 -0.20 0.50 -0.05 -0.07 0.17 0.06 0.09 -0.24 20 1 -0.27 0.43 0.24 -0.09 0.15 0.08 0.12 -0.21 -0.12 40 41 42 A A A Frequencies -- 1494.5680 1517.3854 1576.3659 Red. masses -- 1.0882 1.1030 4.9411 Frc consts -- 1.4322 1.4963 7.2342 IR Inten -- 3.0038 1.6586 10.7050 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.02 0.00 0.02 0.00 0.00 0.01 2 6 0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.03 0.02 3 6 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.12 0.41 -0.08 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.15 -0.37 0.01 5 1 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.41 0.19 0.02 6 6 -0.01 -0.00 0.00 0.02 0.01 -0.00 -0.02 0.03 0.02 7 6 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 8 1 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.01 0.02 -0.02 9 6 -0.03 0.03 -0.02 0.03 -0.04 0.02 0.00 0.00 0.02 10 6 0.02 -0.04 -0.04 0.03 -0.05 -0.02 -0.01 -0.06 -0.00 11 1 -0.31 0.08 0.37 -0.31 0.08 0.35 0.26 -0.15 0.11 12 1 0.07 0.49 0.11 0.06 0.47 0.09 -0.09 0.10 -0.06 13 1 -0.00 -0.32 0.28 0.01 0.32 -0.28 -0.01 0.03 -0.09 14 1 0.42 -0.11 0.03 -0.41 0.11 -0.03 -0.08 -0.01 -0.03 15 1 0.01 0.07 -0.00 -0.03 -0.15 -0.02 -0.01 0.15 -0.03 16 1 0.08 0.00 -0.02 -0.15 -0.01 0.05 0.37 0.01 0.15 17 1 -0.02 0.00 0.00 0.17 -0.06 0.01 -0.17 0.06 0.22 18 1 -0.00 -0.01 -0.01 0.10 0.16 -0.05 0.03 -0.03 -0.10 19 1 -0.06 -0.08 0.20 0.06 0.07 -0.15 0.00 0.02 -0.07 20 1 -0.12 0.17 0.09 0.09 -0.13 -0.07 0.03 -0.06 -0.04 43 44 45 A A A Frequencies -- 3020.6273 3021.2580 3025.9966 Red. masses -- 1.0643 1.0604 1.0601 Frc consts -- 5.7213 5.7030 5.7194 IR Inten -- 44.4445 22.1416 24.6870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.02 0.01 0.04 -0.00 -0.00 0.01 2 6 -0.02 -0.01 0.00 0.02 0.02 -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 1 -0.00 -0.00 0.00 -0.02 0.02 0.00 0.00 -0.00 -0.00 6 6 -0.05 -0.01 0.01 -0.04 -0.01 0.01 0.02 0.00 -0.00 7 6 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 8 1 -0.13 -0.10 -0.22 0.02 0.02 0.05 -0.10 -0.07 -0.17 9 6 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.04 0.03 -0.03 10 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 11 1 0.01 0.02 -0.00 0.01 0.03 -0.00 0.06 0.16 0.00 12 1 -0.02 -0.00 0.02 -0.01 -0.00 0.01 -0.08 -0.02 0.08 13 1 0.14 -0.00 -0.01 0.05 -0.00 -0.00 0.69 -0.00 -0.07 14 1 -0.04 -0.09 0.09 -0.03 -0.06 0.06 -0.18 -0.40 0.39 15 1 0.65 -0.16 -0.26 0.46 -0.12 -0.18 -0.22 0.06 0.09 16 1 -0.02 0.29 0.08 -0.01 0.19 0.05 0.01 -0.08 -0.02 17 1 0.07 0.25 -0.05 -0.09 -0.32 0.07 -0.01 -0.04 0.01 18 1 0.12 -0.09 0.03 -0.17 0.13 -0.04 -0.01 0.01 -0.00 19 1 -0.12 0.26 0.05 0.19 -0.43 -0.08 0.00 -0.01 -0.00 20 1 -0.03 -0.19 0.25 0.05 0.32 -0.43 0.01 0.04 -0.06 46 47 48 A A A Frequencies -- 3030.8224 3046.6151 3052.1693 Red. masses -- 1.0630 1.0761 1.0690 Frc consts -- 5.7530 5.8850 5.8672 IR Inten -- 66.3847 66.9238 31.3404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 2 6 -0.04 -0.04 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 -0.02 0.02 -0.00 -0.03 0.02 0.00 -0.02 0.02 -0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.00 7 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.05 0.02 0.02 0.03 8 1 0.09 0.07 0.16 0.36 0.26 0.61 -0.23 -0.17 -0.38 9 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.01 0.01 10 6 0.00 0.00 -0.00 0.00 -0.03 -0.02 0.01 -0.05 -0.03 11 1 -0.01 -0.01 0.00 0.17 0.46 0.01 0.24 0.62 0.01 12 1 -0.00 0.00 0.00 -0.21 -0.04 0.22 -0.29 -0.06 0.30 13 1 0.02 0.00 -0.00 0.02 -0.00 -0.00 -0.25 0.00 0.02 14 1 -0.02 -0.04 0.04 -0.03 -0.08 0.08 0.06 0.13 -0.12 15 1 -0.01 0.00 0.00 0.13 -0.03 -0.05 -0.09 0.02 0.04 16 1 0.00 -0.02 -0.01 0.00 -0.06 -0.02 -0.00 0.06 0.02 17 1 0.20 0.73 -0.15 -0.02 -0.06 0.01 0.02 0.06 -0.01 18 1 0.28 -0.21 0.06 0.01 -0.01 0.00 -0.02 0.01 -0.00 19 1 0.16 -0.35 -0.07 -0.08 0.18 0.04 0.07 -0.15 -0.03 20 1 0.02 0.16 -0.22 -0.01 -0.07 0.09 0.00 0.01 -0.01 49 50 51 A A A Frequencies -- 3062.1480 3064.9376 3069.8508 Red. masses -- 1.1060 1.1034 1.0918 Frc consts -- 6.1104 6.1070 6.0623 IR Inten -- 6.3783 24.7482 13.7452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 -0.01 0.06 -0.03 -0.00 0.01 -0.00 2 6 0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.04 -0.00 5 1 -0.06 0.05 0.00 -0.05 0.05 0.00 0.47 -0.44 -0.01 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.06 -0.02 7 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 8 1 0.05 0.03 0.08 0.02 0.01 0.03 0.06 0.05 0.11 9 6 -0.05 -0.03 0.03 0.04 0.03 -0.03 -0.00 0.00 -0.00 10 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.00 -0.00 0.00 11 1 -0.05 -0.13 -0.01 0.02 0.07 0.01 0.01 0.03 0.00 12 1 -0.17 -0.03 0.17 0.17 0.03 -0.18 0.01 0.00 -0.01 13 1 0.50 -0.02 -0.03 -0.33 0.01 0.02 0.03 -0.00 -0.00 14 1 0.14 0.35 -0.34 -0.13 -0.33 0.32 -0.00 -0.01 0.01 15 1 0.04 -0.01 -0.02 0.01 -0.00 -0.00 -0.22 0.04 0.08 16 1 0.00 -0.02 -0.00 0.00 -0.06 -0.01 -0.01 0.68 0.17 17 1 0.01 0.04 -0.01 0.02 0.06 -0.01 0.01 0.03 -0.01 18 1 -0.18 0.12 -0.04 -0.27 0.18 -0.06 -0.06 0.05 -0.02 19 1 0.17 -0.35 -0.08 0.18 -0.39 -0.09 0.02 -0.04 -0.01 20 1 -0.04 -0.24 0.34 -0.06 -0.30 0.42 -0.01 -0.04 0.05 52 53 54 A A A Frequencies -- 3087.6966 3092.0357 3095.2401 Red. masses -- 1.0964 1.1008 1.1051 Frc consts -- 6.1589 6.2006 6.2378 IR Inten -- 9.8541 70.2419 40.1322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.00 0.01 -0.00 2 6 -0.02 0.04 -0.01 -0.04 0.06 -0.01 -0.01 0.02 -0.01 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.04 -0.04 0.00 -0.02 0.02 -0.00 -0.00 0.00 0.00 5 1 -0.47 0.43 0.01 0.30 -0.28 -0.01 0.00 -0.01 -0.00 6 6 0.02 -0.05 -0.02 -0.01 0.02 0.01 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.03 0.02 0.05 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.02 -0.02 10 6 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.06 0.04 -0.04 11 1 0.02 0.07 0.00 0.05 0.14 0.00 -0.16 -0.45 -0.02 12 1 0.12 0.02 -0.12 0.14 0.02 -0.15 -0.49 -0.07 0.52 13 1 0.04 -0.00 -0.00 0.05 -0.00 -0.00 -0.24 0.01 0.02 14 1 0.00 0.01 -0.01 0.02 0.04 -0.04 -0.08 -0.20 0.19 15 1 -0.18 0.04 0.07 0.11 -0.02 -0.04 -0.03 0.00 0.01 16 1 -0.01 0.51 0.13 0.00 -0.27 -0.07 -0.00 0.04 0.01 17 1 -0.06 -0.20 0.04 -0.10 -0.32 0.06 -0.05 -0.14 0.03 18 1 0.32 -0.22 0.07 0.53 -0.36 0.11 0.19 -0.13 0.04 19 1 0.04 -0.09 -0.02 0.12 -0.25 -0.06 0.04 -0.09 -0.02 20 1 -0.01 -0.06 0.09 -0.02 -0.11 0.16 -0.01 -0.05 0.08 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 108.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 666.390099 718.174827 742.212189 X 0.994104 -0.048865 -0.096793 Y 0.056642 0.995240 0.079304 Z 0.092457 -0.084319 0.992140 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12997 0.12060 0.11670 Rotational constants (GHZ): 2.70824 2.51296 2.43157 Zero-point vibrational energy 473231.2 (Joules/Mol) 113.10498 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 292.25 470.02 496.91 577.92 630.50 (Kelvin) 677.46 789.53 937.60 1073.87 1086.97 1156.00 1164.08 1216.16 1238.53 1241.81 1303.82 1346.34 1371.81 1400.10 1445.80 1480.77 1579.65 1602.47 1609.89 1632.75 1701.06 1734.63 1762.53 1804.37 1826.93 1843.91 1873.88 1889.45 1911.96 1929.10 1980.26 2117.66 2129.41 2144.45 2150.35 2183.18 2268.04 4346.01 4346.92 4353.73 4360.68 4383.40 4391.39 4405.75 4409.76 4416.83 4442.51 4448.75 4453.36 Zero-point correction= 0.180244 (Hartree/Particle) Thermal correction to Energy= 0.186585 Thermal correction to Enthalpy= 0.187529 Thermal correction to Gibbs Free Energy= 0.150461 Sum of electronic and zero-point Energies= -311.887354 Sum of electronic and thermal Energies= -311.881013 Sum of electronic and thermal Enthalpies= -311.880069 Sum of electronic and thermal Free Energies= -311.917137 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.084 27.458 78.016 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 27.365 Vibrational 115.306 21.496 10.701 Vibration 1 0.639 1.835 2.105 Vibration 2 0.710 1.622 1.276 Vibration 3 0.724 1.585 1.187 Vibration 4 0.767 1.467 0.957 Vibration 5 0.798 1.387 0.832 Vibration 6 0.828 1.315 0.735 Vibration 7 0.904 1.142 0.547 Q Log10(Q) Ln(Q) Total Bot 0.620646D-69 -69.207156 -159.355366 Total V=0 0.500466D+14 13.699375 31.543977 Vib (Bot) 0.658566D-82 -82.181401 -189.229669 Vib (Bot) 1 0.980455D+00 -0.008572 -0.019739 Vib (Bot) 2 0.573112D+00 -0.241760 -0.556673 Vib (Bot) 3 0.535809D+00 -0.270990 -0.623977 Vib (Bot) 4 0.443186D+00 -0.353414 -0.813766 Vib (Bot) 5 0.395041D+00 -0.403358 -0.928767 Vib (Bot) 6 0.357970D+00 -0.446153 -1.027305 Vib (Bot) 7 0.286322D+00 -0.543145 -1.250638 Vib (V=0) 0.531044D+01 0.725130 1.669674 Vib (V=0) 1 0.160059D+01 0.204279 0.470370 Vib (V=0) 2 0.126056D+01 0.100565 0.231559 Vib (V=0) 3 0.123287D+01 0.090916 0.209341 Vib (V=0) 4 0.116814D+01 0.067496 0.155415 Vib (V=0) 5 0.113723D+01 0.055847 0.128592 Vib (V=0) 6 0.111493D+01 0.047249 0.108795 Vib (V=0) 7 0.107618D+01 0.031884 0.073415 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441729D+08 7.645156 17.603621 Rotational 0.213348D+06 5.329089 12.270681 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014005 0.000031324 0.000059368 2 6 -0.000066423 -0.000041342 -0.000109574 3 6 0.000106771 0.000041712 0.000080144 4 6 -0.000039325 -0.000026465 -0.000078960 5 1 0.000018329 0.000022481 0.000007631 6 6 0.000086305 -0.000032333 0.000073516 7 6 -0.000094236 0.000025236 -0.000002324 8 1 0.000006122 0.000000847 0.000005162 9 6 0.000011468 0.000003658 -0.000004417 10 6 -0.000004031 -0.000013163 -0.000006891 11 1 -0.000000619 -0.000008250 -0.000007643 12 1 -0.000005152 -0.000004060 0.000002224 13 1 -0.000008233 -0.000003319 -0.000005643 14 1 -0.000000409 -0.000007333 -0.000001649 15 1 -0.000015094 0.000001756 -0.000018226 16 1 -0.000001315 -0.000000557 0.000005784 17 1 0.000002872 -0.000001268 0.000009936 18 1 -0.000002087 0.000012966 0.000004966 19 1 0.000000973 0.000001431 -0.000004471 20 1 -0.000009923 -0.000003321 -0.000008933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109574 RMS 0.000035852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076147 RMS 0.000012931 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 --- 0.00325 0.00526 0.00798 0.01840 0.02012 Eigenvalues --- 0.02232 0.02635 0.03146 0.03619 0.03891 Eigenvalues --- 0.04003 0.04281 0.04370 0.04626 0.04846 Eigenvalues --- 0.05063 0.05580 0.05890 0.06097 0.06231 Eigenvalues --- 0.06748 0.06824 0.06994 0.07577 0.07916 Eigenvalues --- 0.08547 0.08734 0.09320 0.09850 0.10827 Eigenvalues --- 0.11845 0.16493 0.17184 0.19032 0.19616 Eigenvalues --- 0.21199 0.21682 0.24106 0.26371 0.27697 Eigenvalues --- 0.28322 0.32431 0.32533 0.32630 0.32810 Eigenvalues --- 0.32865 0.33101 0.33263 0.33427 0.33535 Eigenvalues --- 0.33737 0.33814 0.33981 0.46398 Angle between quadratic step and forces= 50.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013572 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04776 -0.00005 0.00000 -0.00051 -0.00051 3.04725 R2 2.96006 -0.00001 0.00000 -0.00018 -0.00018 2.95988 R3 2.06586 -0.00000 0.00000 0.00002 0.00002 2.06588 R4 2.06681 0.00001 0.00000 0.00003 0.00003 2.06684 R5 2.84794 0.00008 0.00000 0.00051 0.00051 2.84845 R6 2.06603 0.00000 0.00000 0.00002 0.00002 2.06605 R7 2.06172 -0.00001 0.00000 -0.00002 -0.00002 2.06170 R8 2.56281 0.00001 0.00000 0.00003 0.00003 2.56284 R9 2.85059 -0.00003 0.00000 -0.00008 -0.00008 2.85051 R10 2.05906 -0.00003 0.00000 -0.00009 -0.00009 2.05897 R11 2.86187 -0.00004 0.00000 -0.00036 -0.00036 2.86150 R12 3.01448 0.00007 0.00000 0.00055 0.00055 3.01503 R13 2.06823 -0.00001 0.00000 -0.00006 -0.00006 2.06817 R14 2.06267 -0.00000 0.00000 -0.00001 -0.00001 2.06267 R15 2.06693 -0.00001 0.00000 -0.00003 -0.00003 2.06690 R16 2.88762 -0.00001 0.00000 -0.00005 -0.00005 2.88757 R17 2.97398 0.00000 0.00000 0.00005 0.00005 2.97403 R18 2.06585 -0.00001 0.00000 -0.00002 -0.00002 2.06583 R19 2.06472 -0.00001 0.00000 -0.00001 -0.00001 2.06470 R20 2.06333 -0.00001 0.00000 -0.00003 -0.00003 2.06330 R21 2.06039 -0.00000 0.00000 -0.00000 -0.00000 2.06039 A1 1.95850 0.00001 0.00000 0.00005 0.00005 1.95855 A2 1.88792 -0.00000 0.00000 0.00012 0.00012 1.88803 A3 1.92604 0.00000 0.00000 0.00011 0.00011 1.92615 A4 1.92273 -0.00001 0.00000 -0.00009 -0.00009 1.92264 A5 1.89148 -0.00000 0.00000 -0.00002 -0.00002 1.89146 A6 1.87553 -0.00000 0.00000 -0.00017 -0.00017 1.87536 A7 1.72171 0.00000 0.00000 0.00028 0.00028 1.72198 A8 1.95642 0.00000 0.00000 0.00007 0.00007 1.95649 A9 1.90292 0.00000 0.00000 0.00020 0.00020 1.90312 A10 1.99160 -0.00001 0.00000 -0.00027 -0.00027 1.99133 A11 1.98808 0.00000 0.00000 -0.00002 -0.00002 1.98806 A12 1.89727 -0.00000 0.00000 -0.00018 -0.00018 1.89709 A13 1.92211 -0.00001 0.00000 -0.00046 -0.00046 1.92165 A14 1.96120 -0.00000 0.00000 -0.00009 -0.00009 1.96111 A15 2.03968 0.00000 0.00000 -0.00006 -0.00006 2.03962 A16 2.03677 -0.00000 0.00000 0.00006 0.00006 2.03684 A17 1.93902 0.00001 0.00000 0.00031 0.00031 1.93934 A18 1.99884 0.00000 0.00000 0.00016 0.00016 1.99900 A19 1.75600 -0.00001 0.00000 -0.00025 -0.00025 1.75575 A20 2.05430 0.00002 0.00000 0.00030 0.00030 2.05460 A21 1.92121 -0.00000 0.00000 0.00009 0.00009 1.92130 A22 1.89410 -0.00000 0.00000 -0.00022 -0.00021 1.89388 A23 1.96787 0.00000 0.00000 0.00000 0.00000 1.96787 A24 1.87130 -0.00000 0.00000 0.00005 0.00005 1.87136 A25 1.97057 0.00001 0.00000 0.00010 0.00010 1.97067 A26 1.91490 -0.00001 0.00000 0.00016 0.00016 1.91505 A27 1.85595 0.00001 0.00000 0.00007 0.00007 1.85601 A28 1.92211 0.00000 0.00000 -0.00011 -0.00011 1.92200 A29 1.84582 -0.00001 0.00000 -0.00023 -0.00023 1.84559 A30 1.95334 -0.00000 0.00000 0.00001 0.00001 1.95335 A31 1.84528 -0.00000 0.00000 0.00005 0.00005 1.84533 A32 1.95007 0.00000 0.00000 -0.00004 -0.00004 1.95003 A33 1.93086 -0.00001 0.00000 -0.00005 -0.00005 1.93081 A34 1.93057 0.00000 0.00000 0.00008 0.00008 1.93065 A35 1.92855 0.00000 0.00000 -0.00005 -0.00005 1.92849 A36 1.87928 0.00000 0.00000 0.00001 0.00001 1.87930 A37 1.86457 -0.00000 0.00000 0.00010 0.00010 1.86467 A38 1.94323 0.00000 0.00000 -0.00003 -0.00003 1.94321 A39 1.92167 -0.00001 0.00000 -0.00004 -0.00004 1.92163 A40 1.93645 -0.00001 0.00000 -0.00008 -0.00008 1.93638 A41 1.92268 0.00001 0.00000 0.00004 0.00004 1.92272 A42 1.87585 0.00000 0.00000 -0.00000 -0.00000 1.87585 D1 -0.21752 0.00001 0.00000 0.00012 0.00012 -0.21740 D2 1.88576 0.00000 0.00000 -0.00001 -0.00001 1.88574 D3 -2.29592 0.00000 0.00000 -0.00006 -0.00006 -2.29598 D4 1.90707 0.00000 0.00000 0.00011 0.00011 1.90718 D5 -2.27283 -0.00000 0.00000 -0.00002 -0.00002 -2.27286 D6 -0.17133 -0.00000 0.00000 -0.00007 -0.00007 -0.17140 D7 -2.32893 0.00000 0.00000 0.00003 0.00003 -2.32889 D8 -0.22565 -0.00000 0.00000 -0.00010 -0.00010 -0.22575 D9 1.87586 -0.00001 0.00000 -0.00015 -0.00015 1.87571 D10 1.05542 -0.00001 0.00000 -0.00020 -0.00020 1.05522 D11 -3.07668 -0.00000 0.00000 -0.00016 -0.00016 -3.07684 D12 -0.96107 -0.00000 0.00000 -0.00002 -0.00002 -0.96109 D13 -1.04915 -0.00001 0.00000 -0.00031 -0.00032 -1.04947 D14 1.10193 -0.00000 0.00000 -0.00028 -0.00028 1.10166 D15 -3.06564 -0.00000 0.00000 -0.00014 -0.00014 -3.06578 D16 -3.09657 0.00000 0.00000 -0.00005 -0.00005 -3.09661 D17 -0.94548 0.00000 0.00000 -0.00001 -0.00001 -0.94549 D18 1.17013 0.00001 0.00000 0.00013 0.00013 1.17026 D19 -1.01525 -0.00000 0.00000 0.00023 0.00023 -1.01502 D20 1.29148 -0.00001 0.00000 -0.00033 -0.00033 1.29115 D21 -3.09227 -0.00000 0.00000 0.00010 0.00010 -3.09217 D22 -0.78554 -0.00001 0.00000 -0.00046 -0.00046 -0.78600 D23 0.99801 0.00001 0.00000 0.00061 0.00061 0.99862 D24 -2.97844 -0.00000 0.00000 0.00005 0.00005 -2.97840 D25 -0.71571 -0.00002 0.00000 -0.00058 -0.00058 -0.71629 D26 1.61941 -0.00000 0.00000 0.00006 0.00007 1.61948 D27 -2.98103 -0.00000 0.00000 0.00004 0.00004 -2.98099 D28 -0.64591 0.00001 0.00000 0.00068 0.00068 -0.64522 D29 -1.07752 0.00002 0.00000 0.00038 0.00038 -1.07713 D30 1.03925 0.00001 0.00000 0.00034 0.00034 1.03959 D31 3.11797 0.00001 0.00000 0.00030 0.00030 3.11827 D32 1.16921 0.00000 0.00000 -0.00043 -0.00043 1.16878 D33 -2.99721 -0.00001 0.00000 -0.00047 -0.00047 -2.99768 D34 -0.91849 -0.00001 0.00000 -0.00051 -0.00051 -0.91900 D35 -0.58104 -0.00001 0.00000 -0.00055 -0.00055 -0.58159 D36 1.47164 -0.00001 0.00000 -0.00084 -0.00084 1.47080 D37 -2.66092 -0.00001 0.00000 -0.00046 -0.00046 -2.66138 D38 1.77270 -0.00000 0.00000 0.00003 0.00003 1.77273 D39 -2.45780 -0.00000 0.00000 -0.00026 -0.00026 -2.45806 D40 -0.30719 0.00000 0.00000 0.00012 0.00012 -0.30706 D41 -0.60517 0.00001 0.00000 0.00025 0.00025 -0.60492 D42 -2.75226 0.00000 0.00000 0.00006 0.00006 -2.75220 D43 1.41736 0.00001 0.00000 0.00025 0.00025 1.41761 D44 -2.77228 -0.00001 0.00000 0.00014 0.00014 -2.77214 D45 1.36382 -0.00001 0.00000 -0.00005 -0.00005 1.36377 D46 -0.74974 -0.00000 0.00000 0.00013 0.00013 -0.74961 D47 1.44057 -0.00001 0.00000 0.00021 0.00021 1.44078 D48 -0.70651 -0.00001 0.00000 0.00002 0.00002 -0.70649 D49 -2.82008 0.00000 0.00000 0.00021 0.00021 -2.81987 D50 1.20463 0.00001 0.00000 -0.00003 -0.00003 1.20460 D51 -2.97725 0.00001 0.00000 0.00007 0.00007 -2.97718 D52 -0.88368 0.00001 0.00000 0.00003 0.00003 -0.88365 D53 -0.89455 -0.00001 0.00000 -0.00007 -0.00007 -0.89462 D54 1.20675 -0.00000 0.00000 0.00004 0.00004 1.20678 D55 -2.98286 -0.00001 0.00000 -0.00001 -0.00001 -2.98287 D56 -2.98775 0.00000 0.00000 0.00021 0.00021 -2.98754 D57 -0.88645 0.00001 0.00000 0.00031 0.00031 -0.88614 D58 1.20712 0.00000 0.00000 0.00027 0.00027 1.20739 D59 -0.25359 0.00001 0.00000 0.00010 0.00010 -0.25349 D60 -2.37465 0.00001 0.00000 0.00011 0.00011 -2.37454 D61 1.83346 0.00000 0.00000 0.00013 0.00013 1.83359 D62 -2.36757 0.00001 0.00000 0.00007 0.00007 -2.36750 D63 1.79455 0.00001 0.00000 0.00008 0.00008 1.79463 D64 -0.28053 0.00000 0.00000 0.00011 0.00011 -0.28042 D65 1.83625 0.00000 0.00000 0.00004 0.00004 1.83628 D66 -0.28482 0.00000 0.00000 0.00005 0.00005 -0.28477 D67 -2.35990 -0.00000 0.00000 0.00008 0.00008 -2.35982 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.221719D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6128 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.5664 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5071 -DE/DX = 0.0001 ! ! R6 R(2,17) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,18) 1.091 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3562 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5085 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0896 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5952 -DE/DX = 0.0001 ! ! R13 R(6,15) 1.0945 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0915 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0938 -DE/DX = 0.0 ! ! R16 R(7,9) 1.5281 -DE/DX = 0.0 ! ! R17 R(9,10) 1.5738 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0932 -DE/DX = 0.0 ! ! R19 R(9,14) 1.0926 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0919 -DE/DX = 0.0 ! ! R21 R(10,12) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.2137 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.1697 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.354 -DE/DX = 0.0 ! ! A4 A(7,1,19) 110.1645 -DE/DX = 0.0 ! ! A5 A(7,1,20) 108.3738 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.4601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 98.6466 -DE/DX = 0.0 ! ! A8 A(1,2,17) 112.0947 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.029 -DE/DX = 0.0 ! ! A10 A(3,2,17) 114.1105 -DE/DX = 0.0 ! ! A11 A(3,2,18) 113.9088 -DE/DX = 0.0 ! ! A12 A(17,2,18) 108.7058 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.1288 -DE/DX = 0.0 ! ! A14 A(2,3,10) 112.3684 -DE/DX = 0.0 ! ! A15 A(4,3,10) 116.8652 -DE/DX = 0.0 ! ! A16 A(3,4,5) 116.6986 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.0977 -DE/DX = 0.0 ! ! A18 A(5,4,6) 114.5251 -DE/DX = 0.0 ! ! A19 A(4,6,7) 100.6113 -DE/DX = 0.0 ! ! A20 A(4,6,15) 117.7029 -DE/DX = 0.0 ! ! A21 A(4,6,16) 110.0774 -DE/DX = 0.0 ! ! A22 A(7,6,15) 108.5239 -DE/DX = 0.0 ! ! A23 A(7,6,16) 112.7507 -DE/DX = 0.0 ! ! A24 A(15,6,16) 107.2177 -DE/DX = 0.0 ! ! A25 A(1,7,6) 112.9053 -DE/DX = 0.0 ! ! A26 A(1,7,8) 109.7155 -DE/DX = 0.0 ! ! A27 A(1,7,9) 106.338 -DE/DX = 0.0 ! ! A28 A(6,7,8) 110.1288 -DE/DX = 0.0 ! ! A29 A(6,7,9) 105.7576 -DE/DX = 0.0 ! ! A30 A(8,7,9) 111.918 -DE/DX = 0.0 ! ! A31 A(7,9,10) 105.7266 -DE/DX = 0.0 ! ! A32 A(7,9,13) 111.7306 -DE/DX = 0.0 ! ! A33 A(7,9,14) 110.6301 -DE/DX = 0.0 ! ! A34 A(10,9,13) 110.6135 -DE/DX = 0.0 ! ! A35 A(10,9,14) 110.4975 -DE/DX = 0.0 ! ! A36 A(13,9,14) 107.675 -DE/DX = 0.0 ! ! A37 A(3,10,9) 106.832 -DE/DX = 0.0 ! ! A38 A(3,10,11) 111.339 -DE/DX = 0.0 ! ! A39 A(3,10,12) 110.1035 -DE/DX = 0.0 ! ! A40 A(9,10,11) 110.9506 -DE/DX = 0.0 ! ! A41 A(9,10,12) 110.1615 -DE/DX = 0.0 ! ! A42 A(11,10,12) 107.4783 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -12.463 -DE/DX = 0.0 ! ! D2 D(7,1,2,17) 108.046 -DE/DX = 0.0 ! ! D3 D(7,1,2,18) -131.5466 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 109.2672 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -130.2238 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -9.8164 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -133.4377 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -12.9287 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 107.4786 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) 60.4711 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -176.2806 -DE/DX = 0.0 ! ! D12 D(2,1,7,9) -55.065 -DE/DX = 0.0 ! ! D13 D(19,1,7,6) -60.1121 -DE/DX = 0.0 ! ! D14 D(19,1,7,8) 63.1362 -DE/DX = 0.0 ! ! D15 D(19,1,7,9) -175.6482 -DE/DX = 0.0 ! ! D16 D(20,1,7,6) -177.4202 -DE/DX = 0.0 ! ! D17 D(20,1,7,8) -54.1719 -DE/DX = 0.0 ! ! D18 D(20,1,7,9) 67.0437 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -58.1694 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 73.9966 -DE/DX = 0.0 ! ! D21 D(17,2,3,4) -177.1743 -DE/DX = 0.0 ! ! D22 D(17,2,3,10) -45.0082 -DE/DX = 0.0 ! ! D23 D(18,2,3,4) 57.1818 -DE/DX = 0.0 ! ! D24 D(18,2,3,10) -170.6522 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -41.0069 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) 92.7855 -DE/DX = 0.0 ! ! D27 D(10,3,4,5) -170.8002 -DE/DX = 0.0 ! ! D28 D(10,3,4,6) -37.0077 -DE/DX = 0.0 ! ! D29 D(2,3,10,9) -61.7371 -DE/DX = 0.0 ! ! D30 D(2,3,10,11) 59.5449 -DE/DX = 0.0 ! ! D31 D(2,3,10,12) 178.6467 -DE/DX = 0.0 ! ! D32 D(4,3,10,9) 66.9906 -DE/DX = 0.0 ! ! D33 D(4,3,10,11) -171.7274 -DE/DX = 0.0 ! ! D34 D(4,3,10,12) -52.6257 -DE/DX = 0.0 ! ! D35 D(3,4,6,7) -33.2909 -DE/DX = 0.0 ! ! D36 D(3,4,6,15) 84.319 -DE/DX = 0.0 ! ! D37 D(3,4,6,16) -152.4597 -DE/DX = 0.0 ! ! D38 D(5,4,6,7) 101.5684 -DE/DX = 0.0 ! ! D39 D(5,4,6,15) -140.8218 -DE/DX = 0.0 ! ! D40 D(5,4,6,16) -17.6004 -DE/DX = 0.0 ! ! D41 D(4,6,7,1) -34.674 -DE/DX = 0.0 ! ! D42 D(4,6,7,8) -157.6928 -DE/DX = 0.0 ! ! D43 D(4,6,7,9) 81.2089 -DE/DX = 0.0 ! ! D44 D(15,6,7,1) -158.8399 -DE/DX = 0.0 ! ! D45 D(15,6,7,8) 78.1413 -DE/DX = 0.0 ! ! D46 D(15,6,7,9) -42.957 -DE/DX = 0.0 ! ! D47 D(16,6,7,1) 82.5386 -DE/DX = 0.0 ! ! D48 D(16,6,7,8) -40.4803 -DE/DX = 0.0 ! ! D49 D(16,6,7,9) -161.5786 -DE/DX = 0.0 ! ! D50 D(1,7,9,10) 69.0204 -DE/DX = 0.0 ! ! D51 D(1,7,9,13) -170.584 -DE/DX = 0.0 ! ! D52 D(1,7,9,14) -50.631 -DE/DX = 0.0 ! ! D53 D(6,7,9,10) -51.2539 -DE/DX = 0.0 ! ! D54 D(6,7,9,13) 69.1416 -DE/DX = 0.0 ! ! D55 D(6,7,9,14) -170.9053 -DE/DX = 0.0 ! ! D56 D(8,7,9,10) -171.1854 -DE/DX = 0.0 ! ! D57 D(8,7,9,13) -50.7899 -DE/DX = 0.0 ! ! D58 D(8,7,9,14) 69.1632 -DE/DX = 0.0 ! ! D59 D(7,9,10,3) -14.5294 -DE/DX = 0.0 ! ! D60 D(7,9,10,11) -136.0574 -DE/DX = 0.0 ! ! D61 D(7,9,10,12) 105.0494 -DE/DX = 0.0 ! ! D62 D(13,9,10,3) -135.6519 -DE/DX = 0.0 ! ! D63 D(13,9,10,11) 102.82 -DE/DX = 0.0 ! ! D64 D(13,9,10,12) -16.0732 -DE/DX = 0.0 ! ! D65 D(14,9,10,3) 105.2092 -DE/DX = 0.0 ! ! D66 D(14,9,10,11) -16.3189 -DE/DX = 0.0 ! ! D67 D(14,9,10,12) -135.212 -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 0.608441D+00 0.154650D+01 0.515857D+01 x -0.275207D+00 -0.699507D+00 -0.233330D+01 y 0.223634D+00 0.568420D+00 0.189605D+01 z -0.494418D+00 -0.125668D+01 -0.419185D+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 0.913336D+02 0.135342D+02 0.150589D+02 aniso 0.843813D+01 0.125040D+01 0.139126D+01 xx 0.911347D+02 0.135048D+02 0.150261D+02 yx -0.386323D+01 -0.572472D+00 -0.636960D+00 yy 0.930229D+02 0.137846D+02 0.153374D+02 zx -0.249678D+01 -0.369985D+00 -0.411664D+00 zy 0.135641D+00 0.200999D-01 0.223642D-01 zz 0.898433D+02 0.133134D+02 0.148132D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02558106 -0.04885630 -0.01300232 6 -1.44895060 -1.13776052 -2.47818657 6 0.82834749 -1.56268149 -4.13472025 6 2.10722025 0.63479636 -4.45653543 1 0.97530110 2.32894738 -4.75374971 6 4.17788738 0.91747625 -2.50135746 6 2.90345143 -0.45687583 -0.14041863 1 3.77520779 0.19377600 1.61710490 6 3.31211614 -3.28384081 -0.56420087 6 2.35081903 -3.83239180 -3.32455862 1 1.21793401 -5.55591738 -3.38238861 1 3.95151988 -4.10112842 -4.59370879 1 5.30115953 -3.80678929 -0.36937066 1 2.23614637 -4.38830029 0.80893838 1 5.99553372 0.00948058 -2.88771879 1 4.55512981 2.91525945 -2.15326030 1 -2.52159135 -2.85369622 -2.06166528 1 -2.74658166 0.29592726 -3.19330519 1 -0.45789461 1.96520231 0.14341744 1 -0.73808654 -0.97046258 1.69423674 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.608441D+00 0.154650D+01 0.515857D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.608441D+00 0.154650D+01 0.515857D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.913336D+02 0.135342D+02 0.150589D+02 aniso 0.843813D+01 0.125040D+01 0.139126D+01 xx 0.922502D+02 0.136701D+02 0.152100D+02 yx 0.359202D+01 0.532282D+00 0.592244D+00 yy 0.918455D+02 0.136101D+02 0.151433D+02 zx -0.254020D+00 -0.376419D-01 -0.418823D-01 zy -0.303241D+01 -0.449357D+00 -0.499977D+00 zz 0.899051D+02 0.133226D+02 0.148234D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H12\ESSELMAN\24-Oct-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C8H12 anti-bredt olefin\\0,1\C,-0.006525545,0.0201561937,0 .0212166331\C,-0.031818879,0.0048696679,1.6337497196\C,1.4543790764,0. 0013029434,1.8836371932\C,2.025116155,-1.0754057618,1.2885053483\H,1.4 826515204,-2.017841056,1.3577277748\C,2.5154856377,-0.7330606787,-0.10 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HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 54 minutes 53.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 27.3 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Oct 24 16:52:48 2026.