Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385217/Gau-12890.inp" -scrdir="/scratch/webmo-13362/385217/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12891. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ------------------------------------------- C12H18 (R)-(1-ethyl-2-methylpropyl)-benzene ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 2 A10 7 D9 0 H 1 B12 2 A11 3 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 H 15 B15 14 A14 1 D13 0 H 15 B16 14 A15 1 D14 0 H 15 B17 14 A16 1 D15 0 C 14 B18 1 A17 2 D16 0 H 19 B19 14 A18 1 D17 0 H 19 B20 14 A19 1 D18 0 H 19 B21 14 A20 1 D19 0 H 14 B22 1 A21 2 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 H 25 B25 24 A24 1 D23 0 H 25 B26 24 A25 1 D24 0 H 25 B27 24 A26 1 D25 0 H 24 B28 1 A27 2 D26 0 H 24 B29 1 A28 2 D27 0 Variables: B1 1.52493 B2 1.34626 B3 1.3422 B4 1.34083 B5 1.34081 B6 1.34716 B7 1.1032 B8 1.10398 B9 1.10387 B10 1.10402 B11 1.10163 B12 1.11684 B13 1.54865 B14 1.5377 B15 1.11299 B16 1.11437 B17 1.11284 B18 1.5406 B19 1.11435 B20 1.11363 B21 1.11448 B22 1.11726 B23 1.54481 B24 1.53594 B25 1.11487 B26 1.11427 B27 1.11359 B28 1.11379 B29 1.11696 A1 122.04856 A2 121.45368 A3 120.10401 A4 119.36974 A5 117.52946 A6 120.13396 A7 120.08502 A8 120.30798 A9 119.83289 A10 120.56448 A11 106.82739 A12 112.36515 A13 114.4718 A14 112.07898 A15 110.8818 A16 111.72357 A17 111.68158 A18 111.46035 A19 111.63914 A20 111.19696 A21 107.64889 A22 111.87942 A23 114.10669 A24 110.83071 A25 111.41324 A26 111.84098 A27 111.56887 A28 108.35368 D1 179.97032 D2 0.09365 D3 0.03445 D4 -0.21371 D5 179.9921 D6 179.84852 D7 179.95379 D8 179.96708 D9 -179.97238 D10 161.31323 D11 -83.03118 D12 -58.77414 D13 56.35255 D14 175.38612 D15 -65.49264 D16 176.11751 D17 -53.86845 D18 67.04055 D19 -173.33569 D20 60. D21 48.00334 D22 169.78486 D23 -173.34134 D24 -53.7072 D25 67.60219 D26 -67.0729 D27 49.71934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5249 estimate D2E/DX2 ! ! R2 R(1,13) 1.1168 estimate D2E/DX2 ! ! R3 R(1,14) 1.5487 estimate D2E/DX2 ! ! R4 R(1,24) 1.5448 estimate D2E/DX2 ! ! R5 R(2,3) 1.3463 estimate D2E/DX2 ! ! R6 R(2,7) 1.3472 estimate D2E/DX2 ! ! R7 R(3,4) 1.3422 estimate D2E/DX2 ! ! R8 R(3,12) 1.1016 estimate D2E/DX2 ! ! R9 R(4,5) 1.3408 estimate D2E/DX2 ! ! R10 R(4,11) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.3408 estimate D2E/DX2 ! ! R12 R(5,10) 1.1039 estimate D2E/DX2 ! ! R13 R(6,7) 1.3421 estimate D2E/DX2 ! ! R14 R(6,9) 1.104 estimate D2E/DX2 ! ! R15 R(7,8) 1.1032 estimate D2E/DX2 ! ! R16 R(14,15) 1.5377 estimate D2E/DX2 ! ! R17 R(14,19) 1.5406 estimate D2E/DX2 ! ! R18 R(14,23) 1.1173 estimate D2E/DX2 ! ! R19 R(15,16) 1.113 estimate D2E/DX2 ! ! R20 R(15,17) 1.1144 estimate D2E/DX2 ! ! R21 R(15,18) 1.1128 estimate D2E/DX2 ! ! R22 R(19,20) 1.1144 estimate D2E/DX2 ! ! R23 R(19,21) 1.1136 estimate D2E/DX2 ! ! R24 R(19,22) 1.1145 estimate D2E/DX2 ! ! R25 R(24,25) 1.5359 estimate D2E/DX2 ! ! R26 R(24,29) 1.1138 estimate D2E/DX2 ! ! R27 R(24,30) 1.117 estimate D2E/DX2 ! ! R28 R(25,26) 1.1149 estimate D2E/DX2 ! ! R29 R(25,27) 1.1143 estimate D2E/DX2 ! ! R30 R(25,28) 1.1136 estimate D2E/DX2 ! ! A1 A(2,1,13) 106.8274 estimate D2E/DX2 ! ! A2 A(2,1,14) 112.3652 estimate D2E/DX2 ! ! A3 A(2,1,24) 111.8794 estimate D2E/DX2 ! ! A4 A(13,1,14) 105.8485 estimate D2E/DX2 ! ! A5 A(13,1,24) 104.0991 estimate D2E/DX2 ! ! A6 A(14,1,24) 114.9356 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.0486 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.4217 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.5295 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.4537 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.5645 estimate D2E/DX2 ! ! A12 A(4,3,12) 117.9814 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.104 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0631 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.8329 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.3697 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.3223 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.308 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0154 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.8995 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.085 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.5273 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.134 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.3384 estimate D2E/DX2 ! ! A25 A(1,14,15) 114.4718 estimate D2E/DX2 ! ! A26 A(1,14,19) 111.6816 estimate D2E/DX2 ! ! A27 A(1,14,23) 107.6489 estimate D2E/DX2 ! ! A28 A(15,14,19) 109.4742 estimate D2E/DX2 ! ! A29 A(15,14,23) 106.9719 estimate D2E/DX2 ! ! A30 A(19,14,23) 106.1292 estimate D2E/DX2 ! ! A31 A(14,15,16) 112.079 estimate D2E/DX2 ! ! A32 A(14,15,17) 110.8818 estimate D2E/DX2 ! ! A33 A(14,15,18) 111.7236 estimate D2E/DX2 ! ! A34 A(16,15,17) 106.6313 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3659 estimate D2E/DX2 ! ! A36 A(17,15,18) 106.8863 estimate D2E/DX2 ! ! A37 A(14,19,20) 111.4604 estimate D2E/DX2 ! ! A38 A(14,19,21) 111.6391 estimate D2E/DX2 ! ! A39 A(14,19,22) 111.197 estimate D2E/DX2 ! ! A40 A(20,19,21) 108.0266 estimate D2E/DX2 ! ! A41 A(20,19,22) 107.1312 estimate D2E/DX2 ! ! A42 A(21,19,22) 107.1603 estimate D2E/DX2 ! ! A43 A(1,24,25) 114.1067 estimate D2E/DX2 ! ! A44 A(1,24,29) 111.5689 estimate D2E/DX2 ! ! A45 A(1,24,30) 108.3537 estimate D2E/DX2 ! ! A46 A(25,24,29) 108.2971 estimate D2E/DX2 ! ! A47 A(25,24,30) 107.7837 estimate D2E/DX2 ! ! A48 A(29,24,30) 106.3863 estimate D2E/DX2 ! ! A49 A(24,25,26) 110.8307 estimate D2E/DX2 ! ! A50 A(24,25,27) 111.4132 estimate D2E/DX2 ! ! A51 A(24,25,28) 111.841 estimate D2E/DX2 ! ! A52 A(26,25,27) 107.4822 estimate D2E/DX2 ! ! A53 A(26,25,28) 106.8008 estimate D2E/DX2 ! ! A54 A(27,25,28) 108.2543 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 161.3132 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -18.4975 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -83.0312 estimate D2E/DX2 ! ! D4 D(14,1,2,7) 97.1581 estimate D2E/DX2 ! ! D5 D(24,1,2,3) 48.0033 estimate D2E/DX2 ! ! D6 D(24,1,2,7) -131.8074 estimate D2E/DX2 ! ! D7 D(2,1,14,15) -58.7741 estimate D2E/DX2 ! ! D8 D(2,1,14,19) 176.1175 estimate D2E/DX2 ! ! D9 D(2,1,14,23) 60.0 estimate D2E/DX2 ! ! D10 D(13,1,14,15) 57.4711 estimate D2E/DX2 ! ! D11 D(13,1,14,19) -67.6373 estimate D2E/DX2 ! ! D12 D(13,1,14,23) 176.2452 estimate D2E/DX2 ! ! D13 D(24,1,14,15) 171.7543 estimate D2E/DX2 ! ! D14 D(24,1,14,19) 46.6459 estimate D2E/DX2 ! ! D15 D(24,1,14,23) -69.4716 estimate D2E/DX2 ! ! D16 D(2,1,24,25) 169.7849 estimate D2E/DX2 ! ! D17 D(2,1,24,29) -67.0729 estimate D2E/DX2 ! ! D18 D(2,1,24,30) 49.7193 estimate D2E/DX2 ! ! D19 D(13,1,24,25) 54.7916 estimate D2E/DX2 ! ! D20 D(13,1,24,29) 177.9338 estimate D2E/DX2 ! ! D21 D(13,1,24,30) -65.274 estimate D2E/DX2 ! ! D22 D(14,1,24,25) -60.5048 estimate D2E/DX2 ! ! D23 D(14,1,24,29) 62.6375 estimate D2E/DX2 ! ! D24 D(14,1,24,30) 179.4297 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 179.9703 estimate D2E/DX2 ! ! D26 D(1,2,3,12) 0.2117 estimate D2E/DX2 ! ! D27 D(7,2,3,4) -0.2137 estimate D2E/DX2 ! ! D28 D(7,2,3,12) -179.9724 estimate D2E/DX2 ! ! D29 D(1,2,7,6) -179.9674 estimate D2E/DX2 ! ! D30 D(1,2,7,8) -0.1888 estimate D2E/DX2 ! ! D31 D(3,2,7,6) 0.2135 estimate D2E/DX2 ! ! D32 D(3,2,7,8) 179.9921 estimate D2E/DX2 ! ! D33 D(2,3,4,5) 0.0936 estimate D2E/DX2 ! ! D34 D(2,3,4,11) -179.8388 estimate D2E/DX2 ! ! D35 D(12,3,4,5) 179.8583 estimate D2E/DX2 ! ! D36 D(12,3,4,11) -0.0741 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 0.0345 estimate D2E/DX2 ! ! D38 D(3,4,5,10) -179.9541 estimate D2E/DX2 ! ! D39 D(11,4,5,6) 179.9671 estimate D2E/DX2 ! ! D40 D(11,4,5,10) -0.0215 estimate D2E/DX2 ! ! D41 D(4,5,6,7) -0.0348 estimate D2E/DX2 ! ! D42 D(4,5,6,9) -179.9764 estimate D2E/DX2 ! ! D43 D(10,5,6,7) 179.9538 estimate D2E/DX2 ! ! D44 D(10,5,6,9) 0.0122 estimate D2E/DX2 ! ! D45 D(5,6,7,2) -0.093 estimate D2E/DX2 ! ! D46 D(5,6,7,8) -179.8754 estimate D2E/DX2 ! ! D47 D(9,6,7,2) 179.8485 estimate D2E/DX2 ! ! D48 D(9,6,7,8) 0.0661 estimate D2E/DX2 ! ! D49 D(1,14,15,16) 56.3525 estimate D2E/DX2 ! ! D50 D(1,14,15,17) 175.3861 estimate D2E/DX2 ! ! D51 D(1,14,15,18) -65.4926 estimate D2E/DX2 ! ! D52 D(19,14,15,16) -177.3851 estimate D2E/DX2 ! ! D53 D(19,14,15,17) -58.3515 estimate D2E/DX2 ! ! D54 D(19,14,15,18) 60.7697 estimate D2E/DX2 ! ! D55 D(23,14,15,16) -62.8028 estimate D2E/DX2 ! ! D56 D(23,14,15,17) 56.2308 estimate D2E/DX2 ! ! D57 D(23,14,15,18) 175.352 estimate D2E/DX2 ! ! D58 D(1,14,19,20) -53.8684 estimate D2E/DX2 ! ! D59 D(1,14,19,21) 67.0405 estimate D2E/DX2 ! ! D60 D(1,14,19,22) -173.3357 estimate D2E/DX2 ! ! D61 D(15,14,19,20) 178.2942 estimate D2E/DX2 ! ! D62 D(15,14,19,21) -60.7968 estimate D2E/DX2 ! ! D63 D(15,14,19,22) 58.827 estimate D2E/DX2 ! ! D64 D(23,14,19,20) 63.1713 estimate D2E/DX2 ! ! D65 D(23,14,19,21) -175.9197 estimate D2E/DX2 ! ! D66 D(23,14,19,22) -56.2959 estimate D2E/DX2 ! ! D67 D(1,24,25,26) -173.3413 estimate D2E/DX2 ! ! D68 D(1,24,25,27) -53.7072 estimate D2E/DX2 ! ! D69 D(1,24,25,28) 67.6022 estimate D2E/DX2 ! ! D70 D(29,24,25,26) 61.7584 estimate D2E/DX2 ! ! D71 D(29,24,25,27) -178.6074 estimate D2E/DX2 ! ! D72 D(29,24,25,28) -57.298 estimate D2E/DX2 ! ! D73 D(30,24,25,26) -52.9567 estimate D2E/DX2 ! ! D74 D(30,24,25,27) 66.6775 estimate D2E/DX2 ! ! D75 D(30,24,25,28) -172.0131 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 169 maximum allowed number of steps= 180. 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 1.524932 3 6 0 1.141090 0.000000 2.239309 4 6 0 1.127155 0.000593 3.581436 5 6 0 -0.039735 -0.000692 4.241878 6 6 0 -1.187573 -0.003271 3.548880 7 6 0 -1.161677 -0.003837 2.207079 8 1 0 -2.122380 -0.003867 1.664778 9 1 0 -2.153330 -0.003951 4.083754 10 1 0 -0.055402 0.000553 5.345634 11 1 0 2.076860 0.003267 4.144387 12 1 0 2.119246 0.003504 1.732567 13 1 0 -1.012668 -0.342509 -0.323315 14 6 0 0.173763 1.421579 -0.589275 15 6 0 -0.909233 2.425540 -0.160680 16 1 0 -0.981805 2.515450 0.946299 17 1 0 -0.681979 3.444941 -0.549256 18 1 0 -1.910848 2.144745 -0.556082 19 6 0 0.267903 1.392814 -2.126730 20 1 0 1.065982 0.696615 -2.473366 21 1 0 -0.692858 1.074276 -2.591101 22 1 0 0.511869 2.400942 -2.534447 23 1 0 1.151564 1.821709 -0.225874 24 6 0 0.959162 -1.065382 -0.575681 25 6 0 0.819861 -1.282258 -2.089839 26 1 0 1.446883 -2.140311 -2.426786 27 1 0 -0.234184 -1.506202 -2.373456 28 1 0 1.155121 -0.391825 -2.668472 29 1 0 2.022973 -0.821222 -0.353824 30 1 0 0.747375 -2.038901 -0.070703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524932 0.000000 3 C 2.513283 1.346262 0.000000 4 C 3.754619 2.345141 1.342199 0.000000 5 C 4.242064 2.717237 2.324786 1.340827 0.000000 6 C 3.742311 2.346638 2.671640 2.314961 1.340815 7 C 2.494135 1.347157 2.302996 2.669761 2.323611 8 H 2.697405 2.126986 3.313659 3.772675 3.313437 9 H 4.616697 3.344311 3.775606 3.318724 2.119504 10 H 5.345921 3.821104 3.328790 2.123873 1.103868 11 H 4.635656 3.342889 2.122498 1.104020 2.118843 12 H 2.737336 2.129396 1.101630 2.098229 3.310265 13 H 1.116845 2.135140 3.364971 4.465830 4.680216 14 C 1.548652 2.553615 3.310211 4.508102 5.040681 15 C 2.595336 3.090508 3.980832 4.902109 5.101485 16 H 2.861277 2.761565 3.536389 4.209057 4.251977 17 H 3.554490 4.078599 4.792421 5.674426 5.936314 18 H 2.925833 3.547096 4.661381 5.562905 5.578923 19 C 2.556303 3.917440 4.665264 5.937992 6.526536 20 H 2.781929 4.196186 4.764475 6.094983 6.841297 21 H 2.889278 4.309971 5.277338 6.524221 6.947785 22 H 3.528449 4.743953 5.380446 6.598809 7.210457 23 H 2.166966 2.776697 3.065267 4.220506 4.970025 24 C 1.544811 2.543149 3.015345 4.294897 5.033908 25 C 2.585302 3.922107 4.526467 5.822671 6.517051 26 H 3.544530 4.721279 5.142653 6.386268 7.159544 27 H 2.820776 4.185799 5.043573 6.291614 6.787268 28 H 2.934038 4.367204 4.923418 6.262278 7.023788 29 H 2.211790 2.880373 2.859451 4.118754 5.103774 30 H 2.172713 2.694761 3.106169 4.200225 4.834479 6 7 8 9 10 6 C 0.000000 7 C 1.342051 0.000000 8 H 2.103261 1.103196 0.000000 9 H 1.103982 2.122565 2.419174 0.000000 10 H 2.123711 3.327820 4.221506 2.448196 0.000000 11 H 3.318312 3.773769 4.876692 4.230631 2.447354 12 H 3.772809 3.315067 4.242174 4.876786 4.217031 13 H 3.890960 2.557303 2.301879 4.564864 5.759429 14 C 4.583422 3.410983 3.519221 5.411533 6.106960 15 C 4.442683 3.401748 3.272008 5.046328 6.076930 16 H 3.627634 2.822894 2.857285 4.190880 5.151415 17 H 5.379639 4.440897 4.344074 5.960244 6.856102 18 H 4.689117 3.579487 3.097337 5.118962 6.547556 19 C 6.023289 4.772446 4.694646 6.810538 7.607834 20 H 6.468060 5.230647 5.270727 7.338296 7.929613 21 H 6.253417 4.940107 4.617188 6.917314 8.034363 22 H 6.758344 5.573670 5.509615 7.529102 8.257078 23 H 4.801134 3.821383 4.198333 5.729595 5.984570 24 C 4.769545 3.656308 3.955044 5.703032 6.101436 25 C 6.120519 4.901465 4.938442 6.970450 7.595916 26 H 6.871382 5.730778 5.834803 7.740329 8.200650 27 H 6.183996 4.909037 4.704213 6.901843 7.866805 28 H 6.655423 5.411940 5.446979 7.529200 8.114507 29 H 5.119350 4.167534 4.682603 6.148295 6.121991 30 H 4.581397 3.601979 3.922849 5.460277 5.842990 11 12 13 14 15 11 H 0.000000 12 H 2.412192 0.000000 13 H 5.442895 3.762348 0.000000 14 C 5.295370 3.344666 2.142512 0.000000 15 C 5.772154 4.315360 2.774751 1.537697 0.000000 16 H 5.088640 4.067506 3.127427 2.211306 1.112993 17 H 6.441009 4.989696 3.808567 2.197246 1.114367 18 H 6.525501 5.105339 2.654682 2.206734 1.112844 19 C 6.673086 4.500204 2.811319 1.540603 2.513468 20 H 6.730324 4.390859 3.165958 2.207131 3.498453 21 H 7.361060 5.267693 2.693030 2.208836 2.789207 22 H 7.266696 5.151581 3.839250 2.203898 2.766750 23 H 4.823079 2.842142 3.062227 1.117255 2.148429 24 C 4.966921 2.795769 2.115266 2.608067 3.981164 25 C 6.488312 4.237024 2.713282 3.159093 4.523183 26 H 6.940613 4.727392 3.702172 4.205275 5.615471 27 H 7.078255 4.967622 2.482599 3.452770 4.561870 28 H 6.886273 4.522717 3.193980 2.928235 4.299782 29 H 4.573466 2.245544 3.073307 2.916363 4.379110 30 H 4.868775 3.050448 2.457501 3.545823 4.762738 16 17 18 19 20 16 H 0.000000 17 H 1.786206 0.000000 18 H 1.804908 1.789044 0.000000 19 C 3.502226 2.757159 2.789138 0.000000 20 H 4.381289 3.782970 3.825517 1.114352 0.000000 21 H 3.830622 3.128786 2.602058 1.113628 1.802778 22 H 3.789428 2.540904 3.138331 1.114483 1.793182 23 H 2.531112 2.470089 3.097056 2.139640 2.514832 24 C 4.348118 4.799694 4.306073 2.987696 2.591767 25 C 5.185240 5.193778 4.642578 2.731672 2.030667 26 H 6.241180 6.265159 5.756353 3.736710 2.862762 27 H 5.268148 5.295474 4.409474 2.952501 2.559847 28 H 5.107374 4.752557 4.505169 2.065328 1.109376 29 H 4.674653 5.055206 4.930803 3.335480 2.777071 30 H 4.976591 5.687230 4.980425 4.029120 3.654770 21 22 23 24 25 21 H 0.000000 22 H 1.792935 0.000000 23 H 3.091091 2.464595 0.000000 24 C 3.371829 4.006525 2.914563 0.000000 25 C 2.844791 3.722700 3.635794 1.535941 0.000000 26 H 3.865108 4.637760 4.541897 2.195435 1.114875 27 H 2.629947 3.980990 4.196116 2.202360 1.114271 28 H 2.360184 2.869022 3.296366 2.207228 1.113592 29 H 3.996756 4.173835 2.785823 1.113790 2.161893 30 H 4.256588 5.083080 3.884811 1.116957 2.157469 26 27 28 29 30 26 H 0.000000 27 H 1.797478 0.000000 28 H 1.789061 1.805281 0.000000 29 H 2.523697 3.105297 2.509013 0.000000 30 H 2.459821 2.559276 3.102824 1.786071 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.762482 -0.174615 0.322707 2 6 0 0.752830 -0.160882 0.152245 3 6 0 1.361174 -0.774581 -0.880089 4 6 0 2.696034 -0.754424 -1.018804 5 6 0 3.456220 -0.115402 -0.117923 6 6 0 2.869897 0.499991 0.919044 7 6 0 1.534296 0.473359 1.047724 8 1 0 1.080894 0.990551 1.910268 9 1 0 3.487370 1.029083 1.665748 10 1 0 4.554322 -0.095903 -0.228899 11 1 0 3.170753 -1.263233 -1.875902 12 1 0 0.770360 -1.307788 -1.641809 13 1 0 -0.970275 0.085316 1.388821 14 6 0 -1.460545 0.918905 -0.523016 15 6 0 -1.006832 2.354039 -0.208302 16 1 0 0.093483 2.478916 -0.319949 17 1 0 -1.482767 3.082712 -0.904244 18 1 0 -1.291454 2.659116 0.823368 19 6 0 -2.994714 0.829754 -0.414224 20 1 0 -3.362645 -0.191471 -0.666231 21 1 0 -3.348928 1.080326 0.611405 22 1 0 -3.490387 1.539709 -1.115897 23 1 0 -1.213751 0.726651 -1.595578 24 6 0 -1.347142 -1.595332 0.160919 25 6 0 -2.824549 -1.715306 0.563397 26 1 0 -3.156583 -2.779340 0.540366 27 1 0 -2.997307 -1.333010 1.595678 28 1 0 -3.490148 -1.155296 -0.131911 29 1 0 -1.238004 -1.966523 -0.883512 30 1 0 -0.760048 -2.292848 0.806198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6522932 0.5894555 0.5058013 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 709.2337483193 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 3.15D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.064722157 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0085 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18937 -10.18838 -10.18471 -10.17564 -10.17304 Alpha occ. eigenvalues -- -10.17268 -10.17258 -10.17132 -10.17046 -10.17015 Alpha occ. eigenvalues -- -10.16981 -10.16638 -0.87697 -0.81896 -0.75793 Alpha occ. eigenvalues -- -0.75084 -0.74711 -0.68623 -0.66459 -0.60813 Alpha occ. eigenvalues -- -0.59453 -0.58101 -0.54901 -0.51429 -0.48571 Alpha occ. eigenvalues -- -0.45688 -0.44775 -0.43527 -0.42820 -0.41493 Alpha occ. eigenvalues -- -0.40792 -0.39210 -0.38268 -0.37594 -0.37176 Alpha occ. eigenvalues -- -0.36383 -0.35736 -0.33915 -0.33598 -0.32352 Alpha occ. eigenvalues -- -0.31181 -0.30188 -0.27937 -0.25138 -0.24340 Alpha virt. eigenvalues -- 0.01574 0.01717 0.08488 0.09251 0.10252 Alpha virt. eigenvalues -- 0.11332 0.11942 0.13758 0.14911 0.15715 Alpha virt. eigenvalues -- 0.15996 0.16864 0.17707 0.17983 0.18295 Alpha virt. eigenvalues -- 0.18421 0.19434 0.19731 0.20914 0.22654 Alpha virt. eigenvalues -- 0.23418 0.24194 0.24792 0.28137 0.28567 Alpha virt. eigenvalues -- 0.30024 0.33433 0.34266 0.35923 0.37342 Alpha virt. eigenvalues -- 0.37920 0.46036 0.50450 0.51385 0.52401 Alpha virt. eigenvalues -- 0.52977 0.54875 0.55827 0.56690 0.57144 Alpha virt. eigenvalues -- 0.58847 0.60578 0.61040 0.61814 0.62060 Alpha virt. eigenvalues -- 0.62940 0.63360 0.63444 0.64802 0.65866 Alpha virt. eigenvalues -- 0.67042 0.67709 0.70181 0.71778 0.74085 Alpha virt. eigenvalues -- 0.75183 0.78875 0.80523 0.81962 0.82316 Alpha virt. eigenvalues -- 0.82723 0.83853 0.83879 0.84613 0.86162 Alpha virt. eigenvalues -- 0.86631 0.87700 0.89290 0.89570 0.90727 Alpha virt. eigenvalues -- 0.91084 0.91425 0.92963 0.93713 0.94561 Alpha virt. eigenvalues -- 0.97372 0.97932 0.98777 0.99221 1.01954 Alpha virt. eigenvalues -- 1.03194 1.04472 1.05213 1.06707 1.12257 Alpha virt. eigenvalues -- 1.14802 1.18216 1.19532 1.22737 1.23384 Alpha virt. eigenvalues -- 1.26360 1.32981 1.34723 1.39675 1.41555 Alpha virt. eigenvalues -- 1.43005 1.45170 1.47226 1.51194 1.51843 Alpha virt. eigenvalues -- 1.53280 1.54658 1.59145 1.61409 1.67625 Alpha virt. eigenvalues -- 1.70013 1.75779 1.78724 1.79925 1.82750 Alpha virt. eigenvalues -- 1.84874 1.87082 1.88976 1.91471 1.92808 Alpha virt. eigenvalues -- 1.95034 1.96599 1.97308 1.99351 2.00594 Alpha virt. eigenvalues -- 2.02524 2.03156 2.06059 2.08385 2.11007 Alpha virt. eigenvalues -- 2.12703 2.15302 2.18342 2.19703 2.21172 Alpha virt. eigenvalues -- 2.23031 2.24190 2.26110 2.26628 2.28851 Alpha virt. eigenvalues -- 2.31407 2.34527 2.35936 2.36390 2.37826 Alpha virt. eigenvalues -- 2.40161 2.44631 2.46793 2.51234 2.54523 Alpha virt. eigenvalues -- 2.59517 2.61022 2.66359 2.68161 2.74625 Alpha virt. eigenvalues -- 2.76772 2.80289 2.81601 2.84729 2.85991 Alpha virt. eigenvalues -- 2.87384 2.99508 3.14735 3.57245 4.13783 Alpha virt. eigenvalues -- 4.13828 4.14811 4.21209 4.22211 4.30586 Alpha virt. eigenvalues -- 4.36180 4.36616 4.42664 4.54757 4.66961 Alpha virt. eigenvalues -- 4.77041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098966 0.356675 -0.069388 0.007641 0.000594 0.008573 2 C 0.356675 4.598355 0.559507 -0.012552 -0.042215 -0.016706 3 C -0.069388 0.559507 4.982039 0.534529 -0.038506 -0.061197 4 C 0.007641 -0.012552 0.534529 4.841109 0.575406 -0.026820 5 C 0.000594 -0.042215 -0.038506 0.575406 4.817468 0.576710 6 C 0.008573 -0.016706 -0.061197 -0.026820 0.576710 4.850178 7 C -0.048367 0.562543 -0.048438 -0.060618 -0.038517 0.526633 8 H -0.013175 -0.046470 0.007959 0.000633 0.005991 -0.051469 9 H -0.000222 0.004181 0.001300 0.005501 -0.045953 0.352432 10 H 0.000014 0.001224 0.005563 -0.044973 0.354612 -0.045388 11 H -0.000225 0.003888 -0.040336 0.352817 -0.045507 0.005430 12 H -0.011502 -0.050264 0.352285 -0.048921 0.005986 0.000697 13 H 0.353729 -0.044313 0.006283 -0.000225 -0.000007 0.000509 14 C 0.374539 -0.034137 -0.005438 0.000033 0.000035 -0.000219 15 C -0.043026 -0.004829 -0.000542 0.000005 0.000022 -0.000290 16 H -0.005783 0.005454 0.000563 -0.000109 -0.000033 0.000200 17 H 0.004309 0.000158 -0.000005 -0.000002 0.000000 0.000004 18 H -0.004795 -0.000818 0.000045 -0.000001 0.000000 0.000012 19 C -0.046390 0.004003 0.000091 0.000003 0.000000 0.000004 20 H -0.005928 -0.000235 -0.000003 0.000000 0.000000 0.000000 21 H -0.004673 -0.000040 0.000006 0.000000 0.000000 0.000000 22 H 0.004653 -0.000054 -0.000004 0.000000 0.000000 0.000000 23 H -0.046809 -0.008150 0.004793 -0.000114 -0.000008 0.000013 24 C 0.357339 -0.032226 -0.007051 0.000261 0.000019 -0.000315 25 C -0.038762 0.003696 0.000304 -0.000001 0.000000 0.000003 26 H 0.003766 -0.000085 -0.000007 0.000000 0.000000 0.000000 27 H -0.004796 0.000038 0.000020 0.000000 0.000000 0.000000 28 H -0.002440 -0.000146 -0.000011 0.000000 0.000000 0.000000 29 H -0.034732 -0.007365 0.002323 0.000087 -0.000004 0.000012 30 H -0.035263 -0.000143 0.000478 -0.000217 -0.000012 -0.000039 7 8 9 10 11 12 1 C -0.048367 -0.013175 -0.000222 0.000014 -0.000225 -0.011502 2 C 0.562543 -0.046470 0.004181 0.001224 0.003888 -0.050264 3 C -0.048438 0.007959 0.001300 0.005563 -0.040336 0.352285 4 C -0.060618 0.000633 0.005501 -0.044973 0.352817 -0.048921 5 C -0.038517 0.005991 -0.045953 0.354612 -0.045507 0.005986 6 C 0.526633 -0.051469 0.352432 -0.045388 0.005430 0.000697 7 C 4.982628 0.351706 -0.039804 0.005483 0.001396 0.007457 8 H 0.351706 0.626120 -0.007675 -0.000246 0.000028 -0.000221 9 H -0.039804 -0.007675 0.617566 -0.007466 -0.000252 0.000028 10 H 0.005483 -0.000246 -0.007466 0.619484 -0.007345 -0.000252 11 H 0.001396 0.000028 -0.000252 -0.007345 0.617318 -0.007593 12 H 0.007457 -0.000221 0.000028 -0.000252 -0.007593 0.626615 13 H -0.007850 0.008233 -0.000015 0.000000 0.000004 0.000090 14 C -0.003736 0.000045 0.000001 0.000000 -0.000002 0.000557 15 C -0.000746 0.000487 -0.000003 0.000000 0.000000 0.000036 16 H 0.003935 -0.000005 -0.000005 0.000000 -0.000001 -0.000006 17 H 0.000029 0.000004 0.000000 0.000000 0.000000 0.000000 18 H 0.000318 0.000624 -0.000001 0.000000 0.000000 0.000001 19 C -0.000039 -0.000058 0.000000 0.000000 0.000000 -0.000096 20 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000011 21 H -0.000005 0.000001 0.000000 0.000000 0.000000 0.000001 22 H -0.000001 0.000001 0.000000 0.000000 0.000000 0.000003 23 H 0.000119 0.000034 0.000000 0.000000 0.000004 0.001333 24 C 0.002141 0.000226 0.000003 0.000000 0.000002 0.002374 25 C -0.000114 -0.000023 0.000000 0.000000 0.000000 -0.000182 26 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000010 27 H -0.000021 0.000000 0.000000 0.000000 0.000000 0.000002 28 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000006 29 H -0.000021 0.000003 0.000000 0.000000 0.000004 0.004025 30 H 0.000731 0.000031 0.000001 0.000000 0.000001 0.000264 13 14 15 16 17 18 1 C 0.353729 0.374539 -0.043026 -0.005783 0.004309 -0.004795 2 C -0.044313 -0.034137 -0.004829 0.005454 0.000158 -0.000818 3 C 0.006283 -0.005438 -0.000542 0.000563 -0.000005 0.000045 4 C -0.000225 0.000033 0.000005 -0.000109 -0.000002 -0.000001 5 C -0.000007 0.000035 0.000022 -0.000033 0.000000 0.000000 6 C 0.000509 -0.000219 -0.000290 0.000200 0.000004 0.000012 7 C -0.007850 -0.003736 -0.000746 0.003935 0.000029 0.000318 8 H 0.008233 0.000045 0.000487 -0.000005 0.000004 0.000624 9 H -0.000015 0.000001 -0.000003 -0.000005 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000004 -0.000002 0.000000 -0.000001 0.000000 0.000000 12 H 0.000090 0.000557 0.000036 -0.000006 0.000000 0.000001 13 H 0.660968 -0.045670 -0.007362 -0.000092 -0.000007 0.005120 14 C -0.045670 4.881486 0.376577 -0.028276 -0.027234 -0.034710 15 C -0.007362 0.376577 5.132651 0.363984 0.365196 0.367609 16 H -0.000092 -0.028276 0.363984 0.564721 -0.029203 -0.029554 17 H -0.000007 -0.027234 0.365196 -0.029203 0.584689 -0.032137 18 H 0.005120 -0.034710 0.367609 -0.029554 -0.032137 0.590596 19 C -0.005987 0.360141 -0.056383 0.005227 -0.003629 -0.005745 20 H -0.000130 -0.029240 0.005254 -0.000188 -0.000041 0.000015 21 H 0.004921 -0.033330 -0.005969 0.000004 -0.000216 0.005458 22 H -0.000132 -0.024208 -0.004864 -0.000009 0.004201 -0.000284 23 H 0.007238 0.369472 -0.046192 -0.002385 -0.004250 0.005715 24 C -0.052517 -0.036835 0.004618 0.000046 -0.000120 0.000000 25 C -0.005873 -0.002606 -0.000350 0.000008 0.000003 -0.000015 26 H 0.000015 0.000099 0.000005 0.000000 0.000000 0.000000 27 H 0.006884 -0.000677 -0.000013 -0.000001 0.000000 -0.000005 28 H -0.000071 0.000875 -0.000151 0.000003 0.000011 0.000001 29 H 0.006413 -0.005867 -0.000009 -0.000005 0.000001 0.000006 30 H -0.004535 0.004589 -0.000150 0.000003 0.000002 0.000000 19 20 21 22 23 24 1 C -0.046390 -0.005928 -0.004673 0.004653 -0.046809 0.357339 2 C 0.004003 -0.000235 -0.000040 -0.000054 -0.008150 -0.032226 3 C 0.000091 -0.000003 0.000006 -0.000004 0.004793 -0.007051 4 C 0.000003 0.000000 0.000000 0.000000 -0.000114 0.000261 5 C 0.000000 0.000000 0.000000 0.000000 -0.000008 0.000019 6 C 0.000004 0.000000 0.000000 0.000000 0.000013 -0.000315 7 C -0.000039 -0.000001 -0.000005 -0.000001 0.000119 0.002141 8 H -0.000058 0.000000 0.000001 0.000001 0.000034 0.000226 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000002 12 H -0.000096 -0.000011 0.000001 0.000003 0.001333 0.002374 13 H -0.005987 -0.000130 0.004921 -0.000132 0.007238 -0.052517 14 C 0.360141 -0.029240 -0.033330 -0.024208 0.369472 -0.036835 15 C -0.056383 0.005254 -0.005969 -0.004864 -0.046192 0.004618 16 H 0.005227 -0.000188 0.000004 -0.000009 -0.002385 0.000046 17 H -0.003629 -0.000041 -0.000216 0.004201 -0.004250 -0.000120 18 H -0.005745 0.000015 0.005458 -0.000284 0.005715 0.000000 19 C 5.222438 0.387895 0.375091 0.350459 -0.045590 -0.004127 20 H 0.387895 0.631073 -0.045014 -0.025440 -0.004014 0.006635 21 H 0.375091 -0.045014 0.593677 -0.031961 0.005930 -0.001048 22 H 0.350459 -0.025440 -0.031961 0.600858 -0.005032 0.000081 23 H -0.045590 -0.004014 0.005930 -0.005032 0.650351 -0.004993 24 C -0.004127 0.006635 -0.001048 0.000081 -0.004993 5.043054 25 C -0.055681 -0.056599 0.001132 0.002092 -0.000224 0.357427 26 H 0.002039 0.002565 0.000082 -0.000070 0.000009 -0.026956 27 H 0.002782 -0.001232 0.000326 -0.000026 0.000043 -0.035842 28 H -0.054263 -0.002593 0.001868 0.002514 0.000336 -0.045420 29 H 0.000382 0.000936 0.000111 -0.000041 0.003870 0.364238 30 H -0.000209 -0.000380 -0.000038 0.000008 -0.000107 0.372079 25 26 27 28 29 30 1 C -0.038762 0.003766 -0.004796 -0.002440 -0.034732 -0.035263 2 C 0.003696 -0.000085 0.000038 -0.000146 -0.007365 -0.000143 3 C 0.000304 -0.000007 0.000020 -0.000011 0.002323 0.000478 4 C -0.000001 0.000000 0.000000 0.000000 0.000087 -0.000217 5 C 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000012 6 C 0.000003 0.000000 0.000000 0.000000 0.000012 -0.000039 7 C -0.000114 0.000002 -0.000021 0.000002 -0.000021 0.000731 8 H -0.000023 0.000000 0.000000 0.000000 0.000003 0.000031 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000001 12 H -0.000182 0.000010 0.000002 0.000006 0.004025 0.000264 13 H -0.005873 0.000015 0.006884 -0.000071 0.006413 -0.004535 14 C -0.002606 0.000099 -0.000677 0.000875 -0.005867 0.004589 15 C -0.000350 0.000005 -0.000013 -0.000151 -0.000009 -0.000150 16 H 0.000008 0.000000 -0.000001 0.000003 -0.000005 0.000003 17 H 0.000003 0.000000 0.000000 0.000011 0.000001 0.000002 18 H -0.000015 0.000000 -0.000005 0.000001 0.000006 0.000000 19 C -0.055681 0.002039 0.002782 -0.054263 0.000382 -0.000209 20 H -0.056599 0.002565 -0.001232 -0.002593 0.000936 -0.000380 21 H 0.001132 0.000082 0.000326 0.001868 0.000111 -0.000038 22 H 0.002092 -0.000070 -0.000026 0.002514 -0.000041 0.000008 23 H -0.000224 0.000009 0.000043 0.000336 0.003870 -0.000107 24 C 0.357427 -0.026956 -0.035842 -0.045420 0.364238 0.372079 25 C 5.195177 0.351081 0.371554 0.392619 -0.039727 -0.036007 26 H 0.351081 0.599929 -0.028553 -0.026555 -0.001698 -0.004766 27 H 0.371554 -0.028553 0.580046 -0.031669 0.005147 -0.003580 28 H 0.392619 -0.026555 -0.031669 0.611399 -0.005846 0.005487 29 H -0.039727 -0.001698 0.005147 -0.005846 0.613846 -0.036300 30 H -0.036007 -0.004766 -0.003580 0.005487 -0.036300 0.596182 Mulliken charges: 1 1 C -0.154522 2 C 0.201026 3 C -0.187162 4 C -0.123473 5 C -0.126081 6 C -0.118970 7 C -0.196845 8 H 0.117216 9 H 0.120386 10 H 0.119290 11 H 0.120369 12 H 0.117279 13 H 0.114380 14 C -0.056264 15 C -0.445566 16 H 0.151506 17 H 0.138236 18 H 0.132544 19 C -0.432356 20 H 0.136677 21 H 0.133685 22 H 0.127259 23 H 0.118605 24 C -0.263092 25 C -0.438931 26 H 0.129085 27 H 0.139573 28 H 0.154044 29 H 0.130210 30 H 0.141891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040142 2 C 0.201026 3 C -0.069884 4 C -0.003103 5 C -0.006791 6 C 0.001416 7 C -0.079629 14 C 0.062342 15 C -0.023280 19 C -0.034736 24 C 0.009009 25 C -0.016228 Electronic spatial extent (au): = 2445.9855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1327 Y= -0.0810 Z= -0.0810 Tot= 0.1753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.1349 YY= -76.5971 ZZ= -73.3218 XY= 0.4420 XZ= 0.0639 YZ= 2.5658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2164 YY= -2.2459 ZZ= 1.0295 XY= 0.4420 XZ= 0.0639 YZ= 2.5658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0740 YYY= -0.7605 ZZZ= 0.3828 XYY= -1.1073 XXY= 1.2120 XXZ= -2.1881 XZZ= 1.6987 YZZ= 0.2736 YYZ= -1.7218 XYZ= 4.6559 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2231.1791 YYYY= -773.9457 ZZZZ= -330.9883 XXXY= 5.3008 XXXZ= 1.5853 YYYX= 0.3499 YYYZ= -0.3481 ZZZX= -2.0931 ZZZY= 11.4878 XXYY= -523.6682 XXZZ= -429.2949 YYZZ= -176.8387 XXYZ= 21.5920 YYXZ= 2.9057 ZZXY= -3.1380 N-N= 7.092337483193D+02 E-N=-2.500930822368D+03 KE= 4.641341574469D+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 -0.015939336 -0.006601016 -0.003660255 2 6 -0.000900261 -0.000938054 -0.059129054 3 6 0.062895420 0.001480506 -0.030841553 4 6 0.058922118 0.000392471 0.035441572 5 6 -0.001033351 -0.000006651 0.072144958 6 6 -0.060247587 0.000263595 0.033848374 7 6 -0.060761466 -0.000415891 -0.031888965 8 1 0.008534865 -0.000456400 0.002227085 9 1 0.008145570 -0.000130798 -0.005371280 10 1 0.000173025 -0.000139561 -0.009689482 11 1 -0.007965275 -0.000130145 -0.005670090 12 1 -0.008197128 0.000029460 0.001856304 13 1 0.006057867 0.004032338 0.003950593 14 6 0.015327287 0.009214360 -0.004847329 15 6 -0.005762241 0.007623196 0.007233582 16 1 -0.000483705 -0.002144754 -0.011160044 17 1 -0.001122148 -0.011003661 0.002351807 18 1 0.008207740 0.001002803 0.004061539 19 6 0.004045545 0.025663719 -0.011357558 20 1 -0.018895365 0.055352089 0.009504562 21 1 0.009555375 0.000676135 0.003512012 22 1 -0.005737750 -0.006529995 0.006470782 23 1 -0.007641591 -0.004395765 -0.001071512 24 6 0.008684335 -0.005777745 -0.000431541 25 6 0.009381177 -0.028239479 -0.014877770 26 1 -0.007723429 0.004624708 0.006136718 27 1 0.010201309 0.003641251 0.001436744 28 1 -0.001803825 -0.057386332 0.003191448 29 1 -0.008967584 -0.001197861 -0.000145985 30 1 0.003050410 0.011497475 -0.003225662 ------------------------------------------------------------------- Cartesian Forces: Max 0.072144958 RMS 0.020837414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173020009 RMS 0.032973415 Search for a local minimum. Step number 1 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00267 0.00291 Eigenvalues --- 0.00436 0.01817 0.02801 0.02820 0.02827 Eigenvalues --- 0.02846 0.02861 0.02863 0.02867 0.02872 Eigenvalues --- 0.03092 0.03146 0.03298 0.04527 0.04729 Eigenvalues --- 0.04821 0.05099 0.05249 0.05307 0.05329 Eigenvalues --- 0.05397 0.05455 0.05481 0.05941 0.08535 Eigenvalues --- 0.12362 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16798 0.17630 0.18138 0.18918 0.21932 Eigenvalues --- 0.22000 0.22000 0.23471 0.25000 0.27766 Eigenvalues --- 0.28097 0.28466 0.28724 0.28882 0.29896 Eigenvalues --- 0.31844 0.31874 0.31886 0.32089 0.32130 Eigenvalues --- 0.32142 0.32144 0.32152 0.32202 0.32219 Eigenvalues --- 0.32223 0.32285 0.32301 0.33241 0.33246 Eigenvalues --- 0.33258 0.33331 0.33503 0.49876 0.50194 Eigenvalues --- 0.55928 0.56430 0.56731 0.56967 RFO step: Lambda=-3.24465151D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.19227199 RMS(Int)= 0.00900542 Iteration 2 RMS(Cart)= 0.02148903 RMS(Int)= 0.00066422 Iteration 3 RMS(Cart)= 0.00031669 RMS(Int)= 0.00065536 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00065536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88170 0.00293 0.00000 0.00210 0.00210 2.88381 R2 2.11053 -0.00787 0.00000 -0.00549 -0.00549 2.10505 R3 2.92653 0.06721 0.00000 0.05003 0.05003 2.97656 R4 2.91927 0.06114 0.00000 0.04527 0.04527 2.96454 R5 2.54407 0.06078 0.00000 0.03082 0.03082 2.57488 R6 2.54576 0.06014 0.00000 0.03056 0.03056 2.57631 R7 2.53639 0.06030 0.00000 0.03032 0.03032 2.56671 R8 2.08178 -0.00813 0.00000 -0.00553 -0.00553 2.07625 R9 2.53380 0.06161 0.00000 0.03092 0.03092 2.56472 R10 2.08630 -0.00975 0.00000 -0.00665 -0.00665 2.07965 R11 2.53377 0.06159 0.00000 0.03091 0.03091 2.56468 R12 2.08601 -0.00969 0.00000 -0.00661 -0.00661 2.07940 R13 2.53611 0.06040 0.00000 0.03035 0.03035 2.56646 R14 2.08622 -0.00973 0.00000 -0.00664 -0.00664 2.07959 R15 2.08474 -0.00853 0.00000 -0.00581 -0.00581 2.07893 R16 2.90583 -0.00286 0.00000 -0.00210 -0.00210 2.90373 R17 2.91132 -0.01019 0.00000 -0.00750 -0.00750 2.90382 R18 2.11131 -0.00861 0.00000 -0.00600 -0.00600 2.10530 R19 2.10325 -0.01124 0.00000 -0.00779 -0.00779 2.09547 R20 2.10585 -0.01111 0.00000 -0.00771 -0.00771 2.09814 R21 2.10297 -0.00909 0.00000 -0.00629 -0.00629 2.09668 R22 2.10582 -0.05107 0.00000 -0.03544 -0.03544 2.07038 R23 2.10445 -0.00991 0.00000 -0.00687 -0.00687 2.09759 R24 2.10607 -0.00953 0.00000 -0.00661 -0.00661 2.09945 R25 2.90251 0.01407 0.00000 0.01028 0.01028 2.91279 R26 2.10476 -0.00886 0.00000 -0.00614 -0.00614 2.09862 R27 2.11074 -0.01205 0.00000 -0.00840 -0.00840 2.10234 R28 2.10681 -0.00976 0.00000 -0.00678 -0.00678 2.10003 R29 2.10567 -0.01074 0.00000 -0.00746 -0.00746 2.09821 R30 2.10438 -0.04809 0.00000 -0.03333 -0.03333 2.07105 A1 1.86449 0.03212 0.00000 0.01930 0.01763 1.88212 A2 1.96114 -0.08822 0.00000 -0.07810 -0.07591 1.88523 A3 1.95266 -0.07135 0.00000 -0.06315 -0.06055 1.89212 A4 1.84740 -0.01517 0.00000 -0.00828 -0.01013 1.83728 A5 1.81687 -0.03057 0.00000 -0.02331 -0.02554 1.79133 A6 2.00600 0.17302 0.00000 0.15316 0.15215 2.15816 A7 2.13015 -0.00232 0.00000 -0.00174 -0.00174 2.12841 A8 2.10176 0.00089 0.00000 0.00076 0.00077 2.10252 A9 2.05128 0.00143 0.00000 0.00097 0.00097 2.05225 A10 2.11977 -0.00089 0.00000 -0.00079 -0.00079 2.11898 A11 2.10425 -0.00177 0.00000 -0.00165 -0.00165 2.10260 A12 2.05916 0.00265 0.00000 0.00244 0.00244 2.06160 A13 2.09621 0.00037 0.00000 0.00041 0.00041 2.09662 A14 2.09550 -0.00103 0.00000 -0.00099 -0.00099 2.09451 A15 2.09148 0.00066 0.00000 0.00058 0.00058 2.09206 A16 2.08339 -0.00052 0.00000 -0.00026 -0.00026 2.08313 A17 2.10002 0.00023 0.00000 0.00010 0.00010 2.10012 A18 2.09977 0.00029 0.00000 0.00016 0.00016 2.09993 A19 2.09466 0.00021 0.00000 0.00025 0.00025 2.09491 A20 2.09264 0.00068 0.00000 0.00060 0.00060 2.09325 A21 2.09588 -0.00089 0.00000 -0.00085 -0.00085 2.09503 A22 2.12105 -0.00060 0.00000 -0.00058 -0.00058 2.12048 A23 2.09673 -0.00205 0.00000 -0.00189 -0.00189 2.09485 A24 2.06539 0.00265 0.00000 0.00246 0.00246 2.06786 A25 1.99791 -0.05780 0.00000 -0.05283 -0.05174 1.94617 A26 1.94921 0.11617 0.00000 0.10720 0.10663 2.05584 A27 1.87883 -0.01373 0.00000 -0.01036 -0.01112 1.86771 A28 1.91069 -0.05135 0.00000 -0.04540 -0.04404 1.86665 A29 1.86701 0.02690 0.00000 0.01794 0.01699 1.88400 A30 1.85230 -0.02070 0.00000 -0.01725 -0.01801 1.83429 A31 1.95615 0.00070 0.00000 0.00066 0.00066 1.95681 A32 1.93525 -0.00229 0.00000 -0.00205 -0.00205 1.93321 A33 1.94994 -0.00092 0.00000 -0.00094 -0.00094 1.94900 A34 1.86107 0.00169 0.00000 0.00173 0.00173 1.86280 A35 1.89134 -0.00055 0.00000 -0.00064 -0.00064 1.89070 A36 1.86552 0.00156 0.00000 0.00141 0.00141 1.86693 A37 1.94535 0.01239 0.00000 0.01177 0.01172 1.95708 A38 1.94847 0.00366 0.00000 0.00431 0.00425 1.95272 A39 1.94075 -0.01136 0.00000 -0.01173 -0.01171 1.92904 A40 1.88542 0.00237 0.00000 0.00444 0.00433 1.88975 A41 1.86979 -0.00903 0.00000 -0.01009 -0.01006 1.85974 A42 1.87030 0.00140 0.00000 0.00073 0.00074 1.87104 A43 1.99154 0.15045 0.00000 0.12578 0.12603 2.11757 A44 1.94724 -0.04074 0.00000 -0.02921 -0.03115 1.91609 A45 1.89113 -0.04904 0.00000 -0.04436 -0.04270 1.84843 A46 1.89014 -0.02908 0.00000 -0.01598 -0.01725 1.87289 A47 1.88118 -0.06263 0.00000 -0.05710 -0.05561 1.82557 A48 1.85679 0.02219 0.00000 0.01258 0.01096 1.86775 A49 1.93436 -0.01351 0.00000 -0.01360 -0.01355 1.92081 A50 1.94453 -0.00232 0.00000 -0.00181 -0.00195 1.94258 A51 1.95199 0.03851 0.00000 0.03640 0.03637 1.98836 A52 1.87592 0.00124 0.00000 -0.00030 -0.00036 1.87555 A53 1.86403 -0.01594 0.00000 -0.01537 -0.01523 1.84879 A54 1.88939 -0.00979 0.00000 -0.00706 -0.00725 1.88215 D1 2.81545 -0.00158 0.00000 -0.00137 -0.00152 2.81393 D2 -0.32284 -0.00187 0.00000 -0.00175 -0.00190 -0.32474 D3 -1.44917 -0.04758 0.00000 -0.04138 -0.04262 -1.49179 D4 1.69573 -0.04787 0.00000 -0.04176 -0.04300 1.65273 D5 0.83782 0.05238 0.00000 0.04711 0.04849 0.88631 D6 -2.30047 0.05209 0.00000 0.04673 0.04811 -2.25236 D7 -1.02580 -0.00386 0.00000 0.00356 0.00201 -1.02379 D8 3.07383 0.01560 0.00000 0.01840 0.01806 3.09189 D9 1.04720 -0.01498 0.00000 -0.01344 -0.01442 1.03278 D10 1.00306 -0.02024 0.00000 -0.01881 -0.01965 0.98341 D11 -1.18049 -0.00078 0.00000 -0.00397 -0.00361 -1.18410 D12 3.07606 -0.03135 0.00000 -0.03580 -0.03609 3.03997 D13 2.99768 0.02297 0.00000 0.02730 0.02793 3.02560 D14 0.81412 0.04243 0.00000 0.04214 0.04397 0.85810 D15 -1.21251 0.01186 0.00000 0.01031 0.01149 -1.20102 D16 2.96330 -0.02910 0.00000 -0.04337 -0.04276 2.92055 D17 -1.17064 0.01475 0.00000 0.00826 0.00874 -1.16190 D18 0.86777 -0.01143 0.00000 -0.02019 -0.01897 0.84880 D19 0.95629 -0.01654 0.00000 -0.02364 -0.02404 0.93225 D20 3.10553 0.02732 0.00000 0.02799 0.02745 3.13298 D21 -1.13925 0.00113 0.00000 -0.00046 -0.00025 -1.13950 D22 -1.05601 -0.06492 0.00000 -0.07507 -0.07575 -1.13176 D23 1.09323 -0.02107 0.00000 -0.02344 -0.02425 1.06898 D24 3.13164 -0.04725 0.00000 -0.05189 -0.05196 3.07968 D25 3.14107 -0.00016 0.00000 -0.00020 -0.00020 3.14087 D26 0.00369 -0.00016 0.00000 -0.00021 -0.00021 0.00348 D27 -0.00373 0.00012 0.00000 0.00016 0.00016 -0.00357 D28 -3.14111 0.00012 0.00000 0.00016 0.00016 -3.14095 D29 -3.14102 0.00014 0.00000 0.00018 0.00018 -3.14084 D30 -0.00329 0.00040 0.00000 0.00052 0.00052 -0.00278 D31 0.00373 -0.00013 0.00000 -0.00017 -0.00017 0.00355 D32 3.14145 0.00013 0.00000 0.00016 0.00016 -3.14157 D33 0.00163 -0.00002 0.00000 -0.00002 -0.00002 0.00161 D34 -3.13878 -0.00011 0.00000 -0.00014 -0.00014 -3.13892 D35 3.13912 -0.00002 0.00000 -0.00003 -0.00003 3.13909 D36 -0.00129 -0.00012 0.00000 -0.00015 -0.00015 -0.00144 D37 0.00060 -0.00009 0.00000 -0.00012 -0.00012 0.00048 D38 -3.14079 -0.00012 0.00000 -0.00016 -0.00016 -3.14095 D39 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D40 -0.00037 -0.00003 0.00000 -0.00004 -0.00004 -0.00041 D41 -0.00061 0.00009 0.00000 0.00011 0.00011 -0.00050 D42 -3.14118 -0.00007 0.00000 -0.00009 -0.00009 -3.14127 D43 3.14079 0.00012 0.00000 0.00015 0.00015 3.14093 D44 0.00021 -0.00004 0.00000 -0.00005 -0.00005 0.00016 D45 -0.00162 0.00003 0.00000 0.00004 0.00004 -0.00158 D46 -3.13942 -0.00022 0.00000 -0.00028 -0.00028 -3.13970 D47 3.13895 0.00019 0.00000 0.00024 0.00024 3.13919 D48 0.00115 -0.00006 0.00000 -0.00008 -0.00008 0.00107 D49 0.98354 -0.03472 0.00000 -0.03336 -0.03387 0.94967 D50 3.06107 -0.03367 0.00000 -0.03211 -0.03262 3.02844 D51 -1.14306 -0.03384 0.00000 -0.03231 -0.03283 -1.17589 D52 -3.09595 0.03434 0.00000 0.03241 0.03297 -3.06299 D53 -1.01843 0.03540 0.00000 0.03365 0.03422 -0.98421 D54 1.06063 0.03522 0.00000 0.03345 0.03401 1.09464 D55 -1.09612 -0.00123 0.00000 -0.00090 -0.00095 -1.09706 D56 0.98141 -0.00018 0.00000 0.00035 0.00030 0.98171 D57 3.06047 -0.00035 0.00000 0.00014 0.00010 3.06057 D58 -0.94018 -0.03622 0.00000 -0.03962 -0.03999 -0.98017 D59 1.17008 -0.02199 0.00000 -0.02272 -0.02302 1.14705 D60 -3.02528 -0.02545 0.00000 -0.02685 -0.02717 -3.05245 D61 3.11182 -0.00811 0.00000 -0.01590 -0.01549 3.09634 D62 -1.06110 0.00612 0.00000 0.00100 0.00148 -1.05963 D63 1.02672 0.00266 0.00000 -0.00313 -0.00267 1.02405 D64 1.10255 -0.00368 0.00000 -0.00572 -0.00588 1.09667 D65 -3.07038 0.01055 0.00000 0.01117 0.01108 -3.05929 D66 -0.98255 0.00709 0.00000 0.00705 0.00694 -0.97561 D67 -3.02538 0.02140 0.00000 0.02820 0.02893 -2.99645 D68 -0.93737 0.01241 0.00000 0.01754 0.01829 -0.91908 D69 1.17988 0.02524 0.00000 0.03277 0.03363 1.21351 D70 1.07789 -0.01034 0.00000 -0.01114 -0.01137 1.06652 D71 -3.11729 -0.01933 0.00000 -0.02180 -0.02200 -3.13929 D72 -1.00004 -0.00650 0.00000 -0.00658 -0.00666 -1.00670 D73 -0.92427 0.01047 0.00000 0.01146 0.01080 -0.91347 D74 1.16374 0.00148 0.00000 0.00080 0.00016 1.16390 D75 -3.00220 0.01431 0.00000 0.01602 0.01550 -2.98670 Item Value Threshold Converged? Maximum Force 0.173020 0.000450 NO RMS Force 0.032973 0.000300 NO Maximum Displacement 0.985381 0.001800 NO RMS Displacement 0.206722 0.001200 NO Predicted change in Energy=-1.335990D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008506 0.009292 -0.089798 2 6 0 0.014622 0.021104 1.436189 3 6 0 1.173437 0.003514 2.152733 4 6 0 1.166084 0.015121 3.510907 5 6 0 -0.011229 0.042930 4.185535 6 6 0 -1.176447 0.058371 3.489878 7 6 0 -1.157524 0.046570 2.131950 8 1 0 -2.116918 0.061408 1.593794 9 1 0 -2.136543 0.081245 4.027211 10 1 0 -0.021029 0.053017 5.285815 11 1 0 2.115941 0.002980 4.066540 12 1 0 2.145104 -0.016643 1.640280 13 1 0 -1.003458 -0.314415 -0.424474 14 6 0 0.154632 1.496039 -0.589062 15 6 0 -0.982540 2.382827 -0.058454 16 1 0 -1.068538 2.335073 1.046047 17 1 0 -0.806055 3.447443 -0.319570 18 1 0 -1.961535 2.099834 -0.497208 19 6 0 0.241617 1.737784 -2.104068 20 1 0 1.061788 1.176516 -2.565191 21 1 0 -0.701507 1.464140 -2.621490 22 1 0 0.433643 2.811153 -2.316877 23 1 0 1.113982 1.885256 -0.177562 24 6 0 0.924374 -1.166323 -0.579835 25 6 0 0.909933 -1.634940 -2.048183 26 1 0 1.508824 -2.564653 -2.157381 27 1 0 -0.122171 -1.861508 -2.389142 28 1 0 1.344323 -0.913266 -2.749328 29 1 0 1.981152 -0.957033 -0.310177 30 1 0 0.610667 -2.060533 0.002967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526046 0.000000 3 C 2.527063 1.362570 0.000000 4 C 3.782209 2.372837 1.358244 0.000000 5 C 4.275512 2.749554 2.353141 1.357189 0.000000 6 C 3.771022 2.374378 2.704241 2.343024 1.357169 7 C 2.509419 1.363326 2.331452 2.702160 2.351854 8 H 2.711942 2.137738 3.337994 3.802048 3.339369 9 H 4.642864 3.368163 3.804692 3.343395 2.131547 10 H 5.375872 3.849923 3.353416 2.135643 1.100369 11 H 4.660093 3.366692 2.133300 1.100501 2.130870 12 H 2.749344 2.140568 1.098704 2.111572 3.336412 13 H 1.113942 2.147354 3.388503 4.505856 4.729101 14 C 1.575129 2.509318 3.283753 4.475031 4.993578 15 C 2.572318 2.967494 3.898553 4.791968 4.942672 16 H 2.803467 2.584550 3.418680 4.056014 4.028425 17 H 3.540789 3.936496 4.678816 5.508423 5.702493 18 H 2.901277 3.458950 4.609208 5.494817 5.473813 19 C 2.664452 3.941058 4.690025 5.945600 6.518863 20 H 2.932470 4.294482 4.862839 6.186977 6.928830 21 H 3.005022 4.365770 5.333108 6.572202 6.987983 22 H 3.604309 4.695259 5.329873 6.505178 7.081125 23 H 2.179224 2.699601 2.995791 4.135810 4.867944 24 C 1.568765 2.510376 2.982865 4.264787 5.004638 25 C 2.711336 3.960419 4.516820 5.804464 6.520969 26 H 3.626438 4.672530 5.028425 6.237163 7.024432 27 H 2.967145 4.265688 5.077946 6.323916 6.845843 28 H 3.115865 4.489956 4.989979 6.331210 7.130509 29 H 2.207642 2.806027 2.764232 4.026178 5.018061 30 H 2.157633 2.596654 3.032902 4.113693 4.722837 6 7 8 9 10 6 C 0.000000 7 C 1.358111 0.000000 8 H 2.116514 1.100122 0.000000 9 H 1.100471 2.133470 2.433577 0.000000 10 H 2.135511 3.352391 4.245449 2.461763 0.000000 11 H 3.342966 3.802645 4.902548 4.253386 2.460849 12 H 3.802544 3.339624 4.262990 4.903012 4.241098 13 H 3.935867 2.586378 2.335474 4.610632 5.805822 14 C 4.525088 3.350616 3.461642 5.344259 6.052053 15 C 4.246335 3.207271 3.066875 4.829251 5.908783 16 H 3.341755 2.534630 2.562944 3.886864 4.927543 17 H 5.112231 4.207068 4.104212 5.656500 6.599904 18 H 4.547614 3.431443 2.924314 4.957388 6.434157 19 C 6.010289 4.770917 4.695435 6.781766 7.584048 20 H 6.551626 5.316508 5.352083 7.408691 8.004563 21 H 6.288925 4.981230 4.662581 6.940962 8.061004 22 H 6.624848 5.474194 5.418469 7.369241 8.100306 23 H 4.694006 3.724829 4.111306 5.612529 5.873145 24 C 4.740875 3.627560 3.934647 5.670143 6.065182 25 C 6.155518 4.957356 5.030251 7.009759 7.583101 26 H 6.781038 5.685620 5.840678 7.651057 8.037028 27 H 6.273779 5.015276 4.851845 7.000112 7.910789 28 H 6.798974 5.568429 5.638518 7.682901 8.207399 29 H 5.043996 4.101524 4.632117 6.070121 6.028603 30 H 4.454445 3.478355 3.804350 5.322492 5.724912 11 12 13 14 15 11 H 0.000000 12 H 2.426515 0.000000 13 H 5.477280 3.776946 0.000000 14 C 5.267883 3.349649 2.155460 0.000000 15 C 5.681534 4.292471 2.722043 1.536587 0.000000 16 H 4.970205 4.026310 3.030917 2.207648 1.108873 17 H 6.296058 4.954820 3.768494 2.191694 1.110287 18 H 6.469189 5.090463 2.598422 2.202537 1.109514 19 C 6.678251 4.552078 2.929636 1.536636 2.469651 20 H 6.816764 4.503685 3.327279 2.197751 3.452273 21 H 7.402887 5.334659 2.842764 2.205618 2.737173 22 H 7.173840 5.156027 3.926274 2.189227 2.699910 23 H 4.749662 2.825770 3.063179 1.114079 2.158047 24 C 4.937196 2.782239 2.113391 2.771418 4.062588 25 C 6.444150 4.212991 2.835716 3.535894 4.866511 26 H 6.760068 4.617298 3.791847 4.558803 5.923677 27 H 7.082463 4.977981 2.651430 3.819689 4.917999 28 H 6.920329 4.551246 3.357923 3.447733 4.849672 29 H 4.482794 2.171519 3.055147 3.071077 4.472303 30 H 4.799641 3.035256 2.415996 3.634236 4.720755 16 17 18 19 20 16 H 0.000000 17 H 1.780779 0.000000 18 H 1.798449 1.784024 0.000000 19 C 3.463595 2.684210 2.750811 0.000000 20 H 4.349895 3.699832 3.777506 1.095598 0.000000 21 H 3.787356 3.040273 2.550363 1.109995 1.787486 22 H 3.713820 2.435354 3.090963 1.110983 1.768690 23 H 2.542233 2.479342 3.099519 2.119951 2.491145 24 C 4.344533 4.934467 4.359252 3.350116 3.073990 25 C 5.408292 5.635898 4.959778 3.438755 2.862629 26 H 6.396255 6.699367 6.046240 4.485490 3.789789 27 H 5.505218 5.738970 4.759716 3.628844 3.265324 28 H 5.547835 5.435406 5.007945 2.942853 2.116819 29 H 4.688061 5.212295 4.992414 3.675060 3.237645 30 H 4.819658 5.696397 4.916813 4.359244 4.156613 21 22 23 24 25 21 H 0.000000 22 H 1.787680 0.000000 23 H 3.073454 2.428336 0.000000 24 C 3.705560 4.367888 3.083814 0.000000 25 C 3.539734 4.479598 3.991571 1.541381 0.000000 26 H 4.618672 5.484592 4.886438 2.187592 1.111288 27 H 3.383718 4.706156 4.522985 2.202754 1.110326 28 H 3.139079 3.858452 3.807724 2.224206 1.095952 29 H 4.289627 4.541019 2.974588 1.110539 2.151217 30 H 4.586163 5.398735 3.981855 1.112512 2.116107 26 27 28 29 30 26 H 0.000000 27 H 1.791165 0.000000 28 H 1.761971 1.783115 0.000000 29 H 2.493933 3.092593 2.521294 0.000000 30 H 2.393309 2.509750 3.070765 1.787177 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.836727 -0.182337 0.310012 2 6 0 0.679567 -0.173699 0.137987 3 6 0 1.287125 -0.758320 -0.932381 4 6 0 2.637784 -0.743385 -1.074944 5 6 0 3.414790 -0.139527 -0.140289 6 6 0 2.828701 0.446390 0.934471 7 6 0 1.477240 0.425597 1.067085 8 1 0 1.028992 0.909899 1.947309 9 1 0 3.449584 0.938995 1.697937 10 1 0 4.509296 -0.124942 -0.252788 11 1 0 3.104140 -1.220633 -1.950072 12 1 0 0.689782 -1.254227 -1.709819 13 1 0 -1.060000 0.033235 1.379846 14 6 0 -1.424837 1.039840 -0.490888 15 6 0 -0.839941 2.371730 0.004151 16 1 0 0.268774 2.373434 -0.014530 17 1 0 -1.171782 3.211645 -0.641729 18 1 0 -1.171868 2.606443 1.036506 19 6 0 -2.952070 1.206190 -0.524627 20 1 0 -3.456033 0.313701 -0.911693 21 1 0 -3.365997 1.431331 0.480393 22 1 0 -3.237755 2.046126 -1.193339 23 1 0 -1.123809 0.907253 -1.555301 24 6 0 -1.345845 -1.656825 0.143555 25 6 0 -2.780010 -2.059052 0.540092 26 1 0 -2.894389 -3.163195 0.487680 27 1 0 -3.012804 -1.749001 1.580524 28 1 0 -3.554941 -1.644972 -0.114989 29 1 0 -1.185299 -1.994117 -0.902273 30 1 0 -0.690542 -2.280591 0.790994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4561450 0.6076218 0.5021131 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 701.7901376856 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 3.54D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 -0.029266 0.001209 0.007218 Ang= -3.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.107290419 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0095 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 -0.015975623 -0.007034237 -0.011836929 2 6 -0.003212452 -0.004784951 -0.038286567 3 6 0.043948092 0.000733309 -0.021314715 4 6 0.040139730 -0.000134694 0.024631732 5 6 -0.000263713 0.000411908 0.050010741 6 6 -0.041171764 0.001184132 0.023706481 7 6 -0.042680460 -0.001491367 -0.020019051 8 1 0.007362770 -0.000796623 0.001937150 9 1 0.006602870 -0.000295180 -0.004419644 10 1 0.000102300 -0.000189595 -0.007947565 11 1 -0.006519014 -0.000003096 -0.004646063 12 1 -0.006936958 0.000369543 0.001951056 13 1 0.003523313 0.004644054 0.005216769 14 6 0.016242584 0.004184283 -0.002720740 15 6 -0.004486522 0.007898387 0.010899568 16 1 -0.000876747 0.001062440 -0.010614786 17 1 -0.000394621 -0.008810498 0.000368263 18 1 0.006688227 0.000237035 0.003166776 19 6 -0.001072107 -0.002325580 -0.008751376 20 1 -0.001450941 0.000167409 -0.000531180 21 1 0.006783005 0.000702900 0.003274784 22 1 -0.002920742 -0.008274552 0.003437707 23 1 -0.007177953 -0.003266938 0.000516736 24 6 0.012706216 0.000298813 0.000450430 25 6 -0.005763966 -0.001531406 -0.005028138 26 1 -0.005992227 0.006893637 0.003271414 27 1 0.007592612 0.001687972 0.001714978 28 1 -0.001870174 0.000795813 0.001446025 29 1 -0.007363154 -0.002842581 -0.000179209 30 1 0.004437421 0.010509665 0.000295354 ------------------------------------------------------------------- Cartesian Forces: Max 0.050010741 RMS 0.013125582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041315306 RMS 0.009116384 Search for a local minimum. Step number 2 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.26D-02 DEPred=-1.34D-01 R= 3.19D-01 Trust test= 3.19D-01 RLast= 3.57D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00238 0.00267 0.00292 Eigenvalues --- 0.00436 0.01818 0.02740 0.02801 0.02820 Eigenvalues --- 0.02827 0.02846 0.02850 0.02861 0.02863 Eigenvalues --- 0.02867 0.02872 0.03037 0.04406 0.04597 Eigenvalues --- 0.04710 0.05136 0.05238 0.05254 0.05347 Eigenvalues --- 0.05462 0.05467 0.05537 0.06680 0.09690 Eigenvalues --- 0.13169 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16898 0.18179 0.19328 0.20810 0.22000 Eigenvalues --- 0.22000 0.23471 0.24998 0.27189 0.27972 Eigenvalues --- 0.28462 0.28723 0.28869 0.29888 0.31522 Eigenvalues --- 0.31846 0.31875 0.31886 0.32048 0.32109 Eigenvalues --- 0.32136 0.32149 0.32188 0.32194 0.32214 Eigenvalues --- 0.32269 0.32297 0.33188 0.33243 0.33254 Eigenvalues --- 0.33322 0.33492 0.49980 0.50050 0.50903 Eigenvalues --- 0.55934 0.56632 0.56967 1.23749 RFO step: Lambda=-2.40415219D-02 EMin= 2.29995047D-03 Quartic linear search produced a step of -0.15297. Iteration 1 RMS(Cart)= 0.07825799 RMS(Int)= 0.00115015 Iteration 2 RMS(Cart)= 0.00191337 RMS(Int)= 0.00015878 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00015878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88381 0.00555 -0.00032 0.01569 0.01537 2.89918 R2 2.10505 -0.00612 0.00084 -0.01816 -0.01733 2.08772 R3 2.97656 -0.00659 -0.00765 0.00869 0.00104 2.97760 R4 2.96454 -0.01028 -0.00692 -0.00386 -0.01078 2.95375 R5 2.57488 0.04124 -0.00471 0.07900 0.07429 2.64917 R6 2.57631 0.04132 -0.00467 0.07913 0.07446 2.65077 R7 2.56671 0.04075 -0.00464 0.07717 0.07253 2.63924 R8 2.07625 -0.00705 0.00085 -0.01975 -0.01890 2.05735 R9 2.56472 0.04097 -0.00473 0.07762 0.07289 2.63760 R10 2.07965 -0.00797 0.00102 -0.02268 -0.02167 2.05798 R11 2.56468 0.04112 -0.00473 0.07782 0.07309 2.63777 R12 2.07940 -0.00795 0.00101 -0.02260 -0.02159 2.05781 R13 2.56646 0.04059 -0.00464 0.07692 0.07228 2.63874 R14 2.07959 -0.00792 0.00102 -0.02256 -0.02154 2.05804 R15 2.07893 -0.00738 0.00089 -0.02075 -0.01987 2.05906 R16 2.90373 0.00085 0.00032 0.00116 0.00149 2.90521 R17 2.90382 0.00108 0.00115 -0.00115 0.00000 2.90382 R18 2.10530 -0.00713 0.00092 -0.02097 -0.02005 2.08525 R19 2.09547 -0.01055 0.00119 -0.03010 -0.02891 2.06656 R20 2.09814 -0.00860 0.00118 -0.02538 -0.02420 2.07394 R21 2.09668 -0.00722 0.00096 -0.02113 -0.02017 2.07651 R22 2.07038 -0.00095 0.00542 -0.02229 -0.01687 2.05351 R23 2.09759 -0.00747 0.00105 -0.02210 -0.02105 2.07654 R24 2.09945 -0.00916 0.00101 -0.02614 -0.02513 2.07433 R25 2.91279 -0.00366 -0.00157 -0.00426 -0.00583 2.90696 R26 2.09862 -0.00759 0.00094 -0.02200 -0.02106 2.07756 R27 2.10234 -0.00954 0.00129 -0.02826 -0.02697 2.07537 R28 2.10003 -0.00932 0.00104 -0.02666 -0.02562 2.07441 R29 2.09821 -0.00793 0.00114 -0.02359 -0.02245 2.07576 R30 2.07105 -0.00114 0.00510 -0.02158 -0.01648 2.05457 A1 1.88212 -0.00587 -0.00270 0.00922 0.00649 1.88861 A2 1.88523 0.01361 0.01161 0.01571 0.02628 1.91151 A3 1.89212 0.00388 0.00926 -0.01605 -0.00720 1.88492 A4 1.83728 0.00385 0.00155 0.01089 0.01266 1.84993 A5 1.79133 0.00709 0.00391 0.01378 0.01824 1.80957 A6 2.15816 -0.02233 -0.02328 -0.02804 -0.05100 2.10716 A7 2.12841 -0.00203 0.00027 -0.00705 -0.00679 2.12162 A8 2.10252 0.00208 -0.00012 0.00692 0.00680 2.10932 A9 2.05225 -0.00005 -0.00015 0.00012 -0.00003 2.05222 A10 2.11898 -0.00034 0.00012 -0.00169 -0.00157 2.11741 A11 2.10260 -0.00140 0.00025 -0.00726 -0.00701 2.09559 A12 2.06160 0.00174 -0.00037 0.00894 0.00856 2.07016 A13 2.09662 0.00066 -0.00006 0.00262 0.00255 2.09917 A14 2.09451 -0.00108 0.00015 -0.00509 -0.00494 2.08957 A15 2.09206 0.00042 -0.00009 0.00247 0.00238 2.09444 A16 2.08313 -0.00061 0.00004 -0.00203 -0.00200 2.08114 A17 2.10012 0.00027 -0.00002 0.00084 0.00083 2.10095 A18 2.09993 0.00034 -0.00002 0.00119 0.00116 2.10109 A19 2.09491 0.00028 -0.00004 0.00117 0.00113 2.09604 A20 2.09325 0.00052 -0.00009 0.00275 0.00266 2.09591 A21 2.09503 -0.00080 0.00013 -0.00392 -0.00379 2.09123 A22 2.12048 0.00007 0.00009 -0.00019 -0.00011 2.12037 A23 2.09485 -0.00203 0.00029 -0.01003 -0.00974 2.08510 A24 2.06786 0.00196 -0.00038 0.01024 0.00985 2.07771 A25 1.94617 0.00377 0.00791 -0.00875 -0.00101 1.94516 A26 2.05584 -0.01111 -0.01631 -0.00923 -0.02544 2.03041 A27 1.86771 0.00190 0.00170 -0.00321 -0.00133 1.86638 A28 1.86665 0.00588 0.00674 0.00290 0.00926 1.87591 A29 1.88400 -0.00335 -0.00260 0.01249 0.00993 1.89393 A30 1.83429 0.00304 0.00276 0.00887 0.01159 1.84589 A31 1.95681 0.00330 -0.00010 0.01712 0.01706 1.97387 A32 1.93321 -0.00251 0.00031 -0.01214 -0.01188 1.92133 A33 1.94900 -0.00199 0.00014 -0.01148 -0.01137 1.93763 A34 1.86280 0.00044 -0.00027 0.00651 0.00628 1.86908 A35 1.89070 -0.00086 0.00010 -0.00472 -0.00457 1.88613 A36 1.86693 0.00168 -0.00022 0.00509 0.00475 1.87168 A37 1.95708 0.00178 -0.00179 0.01390 0.01213 1.96921 A38 1.95272 -0.00004 -0.00065 -0.00153 -0.00219 1.95053 A39 1.92904 -0.00260 0.00179 -0.01451 -0.01272 1.91632 A40 1.88975 -0.00114 -0.00066 -0.00796 -0.00860 1.88115 A41 1.85974 0.00111 0.00154 0.00678 0.00835 1.86809 A42 1.87104 0.00094 -0.00011 0.00339 0.00323 1.87427 A43 2.11757 -0.01560 -0.01928 0.00750 -0.01182 2.10575 A44 1.91609 0.00524 0.00477 -0.01049 -0.00549 1.91060 A45 1.84843 0.00076 0.00653 -0.01855 -0.01218 1.83625 A46 1.87289 0.00548 0.00264 -0.00118 0.00151 1.87441 A47 1.82557 0.00841 0.00851 0.02289 0.03115 1.85673 A48 1.86775 -0.00353 -0.00168 0.00064 -0.00096 1.86678 A49 1.92081 -0.00268 0.00207 -0.01553 -0.01345 1.90736 A50 1.94258 0.00143 0.00030 0.00341 0.00373 1.94631 A51 1.98836 -0.00133 -0.00556 0.00937 0.00382 1.99218 A52 1.87555 0.00029 0.00006 0.00184 0.00190 1.87746 A53 1.84879 0.00280 0.00233 0.01046 0.01279 1.86158 A54 1.88215 -0.00035 0.00111 -0.00948 -0.00834 1.87381 D1 2.81393 0.00168 0.00023 0.05582 0.05601 2.86995 D2 -0.32474 0.00183 0.00029 0.05893 0.05919 -0.26555 D3 -1.49179 0.00993 0.00652 0.08069 0.08762 -1.40417 D4 1.65273 0.01008 0.00658 0.08381 0.09079 1.74351 D5 0.88631 -0.00551 -0.00742 0.04305 0.03527 0.92158 D6 -2.25236 -0.00536 -0.00736 0.04617 0.03844 -2.21392 D7 -1.02379 0.00014 -0.00031 -0.04540 -0.04560 -1.06939 D8 3.09189 -0.00226 -0.00276 -0.03385 -0.03677 3.05512 D9 1.03278 -0.00067 0.00221 -0.03709 -0.03496 0.99782 D10 0.98341 0.00145 0.00301 -0.02243 -0.01913 0.96428 D11 -1.18410 -0.00095 0.00055 -0.01089 -0.01030 -1.19440 D12 3.03997 0.00064 0.00552 -0.01412 -0.00849 3.03148 D13 3.02560 0.00011 -0.00427 -0.01210 -0.01634 3.00927 D14 0.85810 -0.00229 -0.00673 -0.00056 -0.00750 0.85059 D15 -1.20102 -0.00070 -0.00176 -0.00379 -0.00570 -1.20671 D16 2.92055 -0.00173 0.00654 0.02917 0.03533 2.95588 D17 -1.16190 -0.00223 -0.00134 0.02344 0.02177 -1.14013 D18 0.84880 -0.00341 0.00290 0.00925 0.01169 0.86049 D19 0.93225 0.00006 0.00368 0.01871 0.02242 0.95467 D20 3.13298 -0.00043 -0.00420 0.01299 0.00886 -3.14134 D21 -1.13950 -0.00162 0.00004 -0.00121 -0.00122 -1.14072 D22 -1.13176 0.00233 0.01159 0.00913 0.02111 -1.11065 D23 1.06898 0.00184 0.00371 0.00341 0.00755 1.07653 D24 3.07968 0.00066 0.00795 -0.01078 -0.00253 3.07715 D25 3.14087 -0.00001 0.00003 0.00023 0.00024 3.14111 D26 0.00348 0.00018 0.00003 0.00343 0.00344 0.00692 D27 -0.00357 -0.00015 -0.00003 -0.00279 -0.00282 -0.00639 D28 -3.14095 0.00004 -0.00002 0.00041 0.00038 -3.14058 D29 -3.14084 -0.00009 -0.00003 -0.00171 -0.00174 3.14061 D30 -0.00278 0.00028 -0.00008 0.00401 0.00390 0.00112 D31 0.00355 0.00006 0.00003 0.00129 0.00132 0.00487 D32 -3.14157 0.00042 -0.00002 0.00701 0.00696 -3.13461 D33 0.00161 0.00016 0.00000 0.00274 0.00274 0.00436 D34 -3.13892 0.00003 0.00002 0.00062 0.00065 -3.13827 D35 3.13909 -0.00003 0.00000 -0.00043 -0.00044 3.13865 D36 -0.00144 -0.00017 0.00002 -0.00255 -0.00254 -0.00398 D37 0.00048 -0.00007 0.00002 -0.00108 -0.00106 -0.00058 D38 -3.14095 -0.00017 0.00002 -0.00270 -0.00268 3.13955 D39 3.14102 0.00006 0.00000 0.00103 0.00103 -3.14113 D40 -0.00041 -0.00004 0.00001 -0.00059 -0.00059 -0.00100 D41 -0.00050 -0.00002 -0.00002 -0.00040 -0.00042 -0.00092 D42 -3.14127 -0.00017 0.00001 -0.00279 -0.00279 3.13913 D43 3.14093 0.00008 -0.00002 0.00122 0.00120 -3.14105 D44 0.00016 -0.00007 0.00001 -0.00117 -0.00117 -0.00101 D45 -0.00158 0.00002 -0.00001 0.00028 0.00027 -0.00131 D46 -3.13970 -0.00033 0.00004 -0.00531 -0.00530 3.13818 D47 3.13919 0.00017 -0.00004 0.00267 0.00264 -3.14136 D48 0.00107 -0.00018 0.00001 -0.00292 -0.00294 -0.00186 D49 0.94967 0.00312 0.00518 0.01132 0.01660 0.96627 D50 3.02844 0.00416 0.00499 0.02265 0.02771 3.05615 D51 -1.17589 0.00331 0.00502 0.01345 0.01863 -1.15726 D52 -3.06299 -0.00403 -0.00504 -0.00483 -0.01001 -3.07300 D53 -0.98421 -0.00298 -0.00523 0.00650 0.00109 -0.98312 D54 1.09464 -0.00384 -0.00520 -0.00270 -0.00799 1.08666 D55 -1.09706 0.00072 0.00014 0.01256 0.01272 -1.08435 D56 0.98171 0.00176 -0.00005 0.02389 0.02382 1.00553 D57 3.06057 0.00091 -0.00001 0.01469 0.01474 3.07530 D58 -0.98017 0.00121 0.00612 -0.00124 0.00495 -0.97522 D59 1.14705 0.00099 0.00352 -0.00263 0.00095 1.14800 D60 -3.05245 0.00040 0.00416 -0.00911 -0.00486 -3.05731 D61 3.09634 -0.00059 0.00237 0.01526 0.01759 3.11393 D62 -1.05963 -0.00081 -0.00023 0.01387 0.01359 -1.04603 D63 1.02405 -0.00140 0.00041 0.00739 0.00779 1.03184 D64 1.09667 -0.00075 0.00090 -0.00422 -0.00337 1.09330 D65 -3.05929 -0.00096 -0.00170 -0.00561 -0.00737 -3.06667 D66 -0.97561 -0.00155 -0.00106 -0.01209 -0.01318 -0.98879 D67 -2.99645 0.00102 -0.00443 -0.00546 -0.00997 -3.00642 D68 -0.91908 0.00055 -0.00280 -0.01107 -0.01396 -0.93303 D69 1.21351 0.00021 -0.00514 -0.01403 -0.01927 1.19424 D70 1.06652 0.00126 0.00174 0.00453 0.00634 1.07286 D71 -3.13929 0.00079 0.00337 -0.00109 0.00235 -3.13694 D72 -1.00670 0.00045 0.00102 -0.00405 -0.00296 -1.00967 D73 -0.91347 -0.00086 -0.00165 -0.00606 -0.00769 -0.92116 D74 1.16390 -0.00133 -0.00002 -0.01168 -0.01168 1.15222 D75 -2.98670 -0.00167 -0.00237 -0.01464 -0.01700 -3.00369 Item Value Threshold Converged? Maximum Force 0.041315 0.000450 NO RMS Force 0.009116 0.000300 NO Maximum Displacement 0.261584 0.001800 NO RMS Displacement 0.078085 0.001200 NO Predicted change in Energy=-1.320335D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036535 0.021773 -0.085582 2 6 0 -0.014614 0.016917 1.448433 3 6 0 1.189949 0.042732 2.165116 4 6 0 1.204007 0.038747 3.561664 5 6 0 0.006193 0.003413 4.277302 6 6 0 -1.203309 -0.027115 3.581200 7 6 0 -1.207876 -0.021063 2.184860 8 1 0 -2.161726 -0.048489 1.658868 9 1 0 -2.146006 -0.057179 4.125712 10 1 0 0.015266 -0.001663 5.366198 11 1 0 2.154809 0.062374 4.092151 12 1 0 2.139963 0.073453 1.634266 13 1 0 -1.045430 -0.282454 -0.417396 14 6 0 0.167729 1.493364 -0.610426 15 6 0 -0.959163 2.422736 -0.130949 16 1 0 -1.079796 2.425289 0.955950 17 1 0 -0.750054 3.456414 -0.434678 18 1 0 -1.921314 2.139685 -0.579951 19 6 0 0.289942 1.663335 -2.132734 20 1 0 1.086187 1.060918 -2.561619 21 1 0 -0.644325 1.400797 -2.648201 22 1 0 0.514047 2.710679 -2.373076 23 1 0 1.122242 1.854669 -0.190896 24 6 0 0.882787 -1.139335 -0.585406 25 6 0 0.884861 -1.555950 -2.066211 26 1 0 1.484440 -2.467707 -2.185444 27 1 0 -0.129877 -1.777248 -2.423868 28 1 0 1.310335 -0.813199 -2.736555 29 1 0 1.924090 -0.930469 -0.301267 30 1 0 0.566315 -2.023124 -0.015414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534180 0.000000 3 C 2.563268 1.401882 0.000000 4 C 3.852484 2.439519 1.396624 0.000000 5 C 4.363132 2.828977 2.421602 1.395760 0.000000 6 C 3.848252 2.442055 2.781701 2.408296 1.395845 7 C 2.555148 1.402727 2.398755 2.777831 2.419272 8 H 2.750359 2.158391 3.390919 3.867350 3.399818 9 H 4.710743 3.422885 3.870726 3.398520 2.158382 10 H 5.452077 3.917923 3.410100 2.161269 1.088946 11 H 4.717742 3.420191 2.155181 1.089036 2.157384 12 H 2.774471 2.163315 1.088702 2.142914 3.397576 13 H 1.104774 2.152563 3.431040 4.582145 4.819525 14 C 1.575679 2.540088 3.294374 4.538294 5.112331 15 C 2.572533 3.028958 3.943985 4.898785 5.120324 16 H 2.819587 2.679069 3.505767 4.207266 4.251616 17 H 3.525300 3.989627 4.709115 5.609773 5.890491 18 H 2.877906 3.500856 4.648931 5.597726 5.645515 19 C 2.644266 3.953252 4.680585 5.991741 6.627550 20 H 2.910513 4.287449 4.836268 6.209131 7.003967 21 H 2.972900 4.369677 5.327000 6.620720 7.094959 22 H 3.572951 4.705291 5.307539 6.544952 7.198245 23 H 2.171028 2.712411 2.972960 4.169647 4.963618 24 C 1.563058 2.505743 3.009486 4.323106 5.071511 25 C 2.694637 3.954199 4.533541 5.858147 6.591193 26 H 3.594482 4.650332 5.031541 6.276162 7.075220 27 H 2.951740 4.269312 5.110092 6.395598 6.935052 28 H 3.088510 4.467517 4.977298 6.356468 7.180657 29 H 2.190282 2.778050 2.751204 4.047237 5.051114 30 H 2.133063 2.577226 3.067799 4.177732 4.779958 6 7 8 9 10 6 C 0.000000 7 C 1.396361 0.000000 8 H 2.148111 1.089609 0.000000 9 H 1.089070 2.155991 2.466909 0.000000 10 H 2.161433 3.408426 4.299510 2.492586 0.000000 11 H 3.397945 3.866830 4.956372 4.302607 2.490972 12 H 3.870160 3.394130 4.303487 4.959224 4.295033 13 H 4.009850 2.620391 2.368908 4.679941 5.886755 14 C 4.664904 3.464015 3.599078 5.494411 6.162661 15 C 4.454372 3.375942 3.279719 5.067321 6.086531 16 H 3.594646 2.740668 2.790025 4.164954 5.151656 17 H 5.335513 4.377719 4.319733 5.923781 6.796631 18 H 4.746128 3.580782 3.139779 5.198073 6.610023 19 C 6.143001 4.870551 4.828794 6.932687 7.686459 20 H 6.645287 5.381679 5.439874 7.511166 8.070083 21 H 6.415360 5.069295 4.791010 7.089897 8.162877 22 H 6.774823 5.585894 5.570398 7.547924 8.215957 23 H 4.814354 3.819952 4.222330 5.741925 5.962605 24 C 4.790557 3.646338 3.936466 5.704321 6.121151 25 C 6.212169 4.980666 5.042850 7.054954 7.642821 26 H 6.814300 5.686317 5.824593 7.669516 8.078809 27 H 6.346343 5.048429 4.877063 7.065437 7.991176 28 H 6.844733 5.584729 5.653294 7.720659 8.245630 29 H 5.066579 4.100860 4.616698 6.076714 6.051979 30 H 4.477863 3.463699 3.760932 5.326401 5.775094 11 12 13 14 15 11 H 0.000000 12 H 2.457956 0.000000 13 H 5.540438 3.805617 0.000000 14 C 5.301929 3.308247 2.159293 0.000000 15 C 5.753495 4.270796 2.721681 1.537373 0.000000 16 H 5.087416 4.044515 3.036303 2.208695 1.093576 17 H 6.360025 4.906848 3.750558 2.174115 1.097482 18 H 6.539001 5.066167 2.580766 2.186952 1.098843 19 C 6.692533 4.487827 2.917482 1.536635 2.478728 20 H 6.812614 4.437452 3.308495 2.199484 3.456322 21 H 7.420167 5.277654 2.823245 2.195570 2.734966 22 H 7.176683 5.065308 3.900705 2.169960 2.698220 23 H 4.756365 2.745852 3.052442 1.103468 2.158365 24 C 4.994165 2.824587 2.116718 2.728194 4.035798 25 C 6.492855 4.233646 2.840142 3.454259 4.793287 26 H 6.801391 4.634371 3.781742 4.461446 5.840255 27 H 7.145803 5.004569 2.664315 3.751539 4.856445 28 H 6.936209 4.536354 3.348107 3.338594 4.734034 29 H 4.510110 2.191060 3.041621 3.009211 4.425623 30 H 4.872854 3.097329 2.406085 3.588677 4.701713 16 17 18 19 20 16 H 0.000000 17 H 1.762326 0.000000 18 H 1.774461 1.768256 0.000000 19 C 3.463629 2.679574 2.743665 0.000000 20 H 4.350435 3.692433 3.759762 1.086672 0.000000 21 H 3.772151 3.022652 2.540534 1.098857 1.765698 22 H 3.701918 2.431349 3.077713 1.097687 1.756304 23 H 2.547515 2.475986 3.081530 2.121336 2.500334 24 C 4.351328 4.879529 4.314509 3.255864 2.964440 25 C 5.370623 5.518934 4.872505 3.274469 2.670947 26 H 6.354926 6.569122 5.950196 4.300595 3.570898 27 H 5.476023 5.633180 4.685258 3.478307 3.090789 28 H 5.462154 5.270051 4.879961 2.745728 1.895563 29 H 4.676007 5.139415 4.928554 3.571069 3.126803 30 H 4.841654 5.651013 4.882211 4.260212 4.032958 21 22 23 24 25 21 H 0.000000 22 H 1.770116 0.000000 23 H 3.060247 2.421686 0.000000 24 C 3.611020 4.260791 3.029363 0.000000 25 C 3.379271 4.293691 3.899420 1.538296 0.000000 26 H 4.439720 5.271864 4.774134 2.164875 1.097731 27 H 3.227221 4.534171 4.443511 2.193709 1.098446 28 H 2.954705 3.630965 3.692328 2.217342 1.087230 29 H 4.188038 4.420246 2.900369 1.099396 2.141553 30 H 4.485583 5.288685 3.921368 1.098239 2.127321 26 27 28 29 30 26 H 0.000000 27 H 1.771891 0.000000 28 H 1.752551 1.761072 0.000000 29 H 2.471137 3.072661 2.514176 0.000000 30 H 2.397841 2.519085 3.069543 1.766114 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.834761 -0.161803 0.343159 2 6 0 0.688081 -0.151156 0.157293 3 6 0 1.292762 -0.710833 -0.976901 4 6 0 2.679625 -0.697853 -1.141218 5 6 0 3.498381 -0.125804 -0.166259 6 6 0 2.914911 0.432555 0.972241 7 6 0 1.527278 0.416694 1.127312 8 1 0 1.090198 0.854503 2.024269 9 1 0 3.540850 0.880490 1.742714 10 1 0 4.580028 -0.116465 -0.291782 11 1 0 3.121702 -1.137388 -2.034178 12 1 0 0.679711 -1.161579 -1.755535 13 1 0 -1.054968 0.065663 1.401598 14 6 0 -1.475670 1.008559 -0.494847 15 6 0 -0.964308 2.380713 -0.026643 16 1 0 0.126215 2.460630 -0.043418 17 1 0 -1.355731 3.171518 -0.679241 18 1 0 -1.306534 2.601579 0.993924 19 6 0 -3.010910 1.070623 -0.515704 20 1 0 -3.465501 0.146766 -0.863107 21 1 0 -3.423047 1.294465 0.478040 22 1 0 -3.341600 1.866978 -1.194953 23 1 0 -1.167454 0.859028 -1.543792 24 6 0 -1.332151 -1.633468 0.170087 25 6 0 -2.775177 -2.021627 0.535279 26 1 0 -2.883469 -3.112344 0.475083 27 1 0 -3.026267 -1.719586 1.561100 28 1 0 -3.529870 -1.596709 -0.121951 29 1 0 -1.155594 -1.960655 -0.864537 30 1 0 -0.677033 -2.236496 0.812975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4774853 0.5829882 0.4936339 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 695.7204632022 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.62D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000187 -0.002409 -0.007127 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.120539047 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0103 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 -0.006821570 -0.002315953 -0.005871020 2 6 -0.003912215 -0.001583216 -0.002262818 3 6 0.002823382 0.002036876 0.000601172 4 6 0.000195203 0.000113312 0.000232823 5 6 -0.000263513 -0.000055179 0.000993242 6 6 -0.000111947 0.000063921 0.000719336 7 6 -0.001833546 -0.001121453 0.000098245 8 1 0.001444676 -0.000068977 -0.000094693 9 1 0.001031340 0.000001312 -0.000869279 10 1 0.000006896 -0.000021694 -0.001458988 11 1 -0.001002206 -0.000081574 -0.000869367 12 1 -0.001421771 0.000159641 0.000286192 13 1 -0.000708074 0.003160644 0.003764305 14 6 0.008125680 -0.003168972 -0.000822601 15 6 0.000664935 0.002458210 0.003058409 16 1 0.000139134 -0.001094500 -0.000006277 17 1 -0.000143236 -0.000714748 -0.000651607 18 1 0.000686758 -0.000763596 0.000378023 19 6 -0.002123062 -0.001132239 -0.001503831 20 1 0.002773432 -0.000204542 -0.001053125 21 1 0.000503573 -0.000599310 0.000398524 22 1 -0.001418816 -0.000275993 0.000661327 23 1 -0.002341422 -0.000587793 0.002209581 24 6 0.007118654 0.005869558 -0.002309781 25 6 -0.005803823 -0.001853534 0.001065367 26 1 -0.001440359 -0.000081274 0.000928960 27 1 0.000466351 -0.000110436 0.000003277 28 1 0.001440135 0.002014240 -0.000876444 29 1 -0.000885829 -0.001450753 0.001404396 30 1 0.002811241 0.001408020 0.001846651 ------------------------------------------------------------------- Cartesian Forces: Max 0.008125680 RMS 0.002227402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005858139 RMS 0.001393262 Search for a local minimum. Step number 3 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-02 DEPred=-1.32D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8948D-01 Trust test= 1.00D+00 RLast= 2.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00240 0.00268 0.00292 Eigenvalues --- 0.00442 0.01819 0.02802 0.02821 0.02827 Eigenvalues --- 0.02846 0.02861 0.02862 0.02863 0.02867 Eigenvalues --- 0.02872 0.03033 0.03156 0.04464 0.04630 Eigenvalues --- 0.04766 0.05118 0.05168 0.05205 0.05247 Eigenvalues --- 0.05510 0.05552 0.05590 0.06454 0.09582 Eigenvalues --- 0.13106 0.15925 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16079 Eigenvalues --- 0.16824 0.17828 0.18843 0.20852 0.21999 Eigenvalues --- 0.22000 0.23466 0.25016 0.27240 0.27966 Eigenvalues --- 0.28461 0.28723 0.28870 0.29898 0.31752 Eigenvalues --- 0.31841 0.31870 0.31888 0.32095 0.32134 Eigenvalues --- 0.32147 0.32176 0.32190 0.32202 0.32226 Eigenvalues --- 0.32295 0.32527 0.33140 0.33243 0.33253 Eigenvalues --- 0.33321 0.33482 0.50294 0.50558 0.54259 Eigenvalues --- 0.55977 0.56695 0.56973 1.23257 RFO step: Lambda=-6.59332338D-03 EMin= 2.29969205D-03 Quartic linear search produced a step of 0.04491. Iteration 1 RMS(Cart)= 0.13667934 RMS(Int)= 0.00608782 Iteration 2 RMS(Cart)= 0.01171622 RMS(Int)= 0.00018868 Iteration 3 RMS(Cart)= 0.00009370 RMS(Int)= 0.00018313 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89918 -0.00267 0.00069 -0.00917 -0.00848 2.89070 R2 2.08772 -0.00135 -0.00078 -0.00328 -0.00406 2.08366 R3 2.97760 -0.00568 0.00005 -0.03109 -0.03104 2.94656 R4 2.95375 -0.00279 -0.00048 -0.01977 -0.02025 2.93350 R5 2.64917 0.00066 0.00334 -0.00493 -0.00160 2.64758 R6 2.65077 -0.00041 0.00334 -0.00683 -0.00349 2.64728 R7 2.63924 -0.00079 0.00326 -0.00749 -0.00424 2.63500 R8 2.05735 -0.00137 -0.00085 -0.00314 -0.00399 2.05336 R9 2.63760 -0.00012 0.00327 -0.00652 -0.00325 2.63435 R10 2.05798 -0.00130 -0.00097 -0.00274 -0.00371 2.05427 R11 2.63777 -0.00043 0.00328 -0.00710 -0.00382 2.63395 R12 2.05781 -0.00146 -0.00097 -0.00323 -0.00420 2.05361 R13 2.63874 -0.00047 0.00325 -0.00700 -0.00376 2.63498 R14 2.05804 -0.00133 -0.00097 -0.00283 -0.00380 2.05425 R15 2.05906 -0.00122 -0.00089 -0.00265 -0.00354 2.05552 R16 2.90521 -0.00018 0.00007 -0.00016 -0.00009 2.90512 R17 2.90382 0.00121 0.00000 0.00586 0.00586 2.90968 R18 2.08525 -0.00138 -0.00090 -0.00329 -0.00419 2.08106 R19 2.06656 -0.00002 -0.00130 0.00125 -0.00004 2.06652 R20 2.07394 -0.00052 -0.00109 -0.00026 -0.00135 2.07260 R21 2.07651 -0.00056 -0.00091 -0.00062 -0.00153 2.07498 R22 2.05351 0.00256 -0.00076 0.01552 0.01476 2.06827 R23 2.07654 -0.00047 -0.00095 -0.00024 -0.00119 2.07535 R24 2.07433 -0.00070 -0.00113 -0.00106 -0.00218 2.07214 R25 2.90696 -0.00107 -0.00026 -0.00600 -0.00626 2.90070 R26 2.07756 -0.00075 -0.00095 -0.00127 -0.00222 2.07534 R27 2.07537 -0.00099 -0.00121 -0.00162 -0.00284 2.07254 R28 2.07441 -0.00082 -0.00115 -0.00143 -0.00258 2.07183 R29 2.07576 -0.00041 -0.00101 0.00006 -0.00095 2.07481 R30 2.05457 0.00248 -0.00074 0.01482 0.01408 2.06864 A1 1.88861 -0.00311 0.00029 -0.04297 -0.04301 1.84560 A2 1.91151 0.00087 0.00118 0.00736 0.00826 1.91977 A3 1.88492 0.00286 -0.00032 0.01723 0.01646 1.90138 A4 1.84993 0.00194 0.00057 0.02829 0.02963 1.87956 A5 1.80957 0.00251 0.00082 0.04518 0.04673 1.85630 A6 2.10716 -0.00517 -0.00229 -0.05570 -0.05763 2.04953 A7 2.12162 0.00018 -0.00030 0.00085 0.00053 2.12215 A8 2.10932 -0.00066 0.00031 -0.00282 -0.00254 2.10679 A9 2.05222 0.00048 0.00000 0.00203 0.00202 2.05424 A10 2.11741 -0.00060 -0.00007 -0.00226 -0.00233 2.11508 A11 2.09559 -0.00015 -0.00031 -0.00139 -0.00170 2.09389 A12 2.07016 0.00076 0.00038 0.00364 0.00403 2.07419 A13 2.09917 0.00020 0.00011 0.00086 0.00097 2.10014 A14 2.08957 -0.00038 -0.00022 -0.00205 -0.00227 2.08730 A15 2.09444 0.00018 0.00011 0.00119 0.00130 2.09574 A16 2.08114 0.00016 -0.00009 0.00047 0.00038 2.08152 A17 2.10095 -0.00010 0.00004 -0.00037 -0.00033 2.10062 A18 2.10109 -0.00006 0.00005 -0.00010 -0.00005 2.10104 A19 2.09604 0.00008 0.00005 0.00011 0.00016 2.09620 A20 2.09591 0.00020 0.00012 0.00134 0.00146 2.09736 A21 2.09123 -0.00028 -0.00017 -0.00145 -0.00162 2.08962 A22 2.12037 -0.00031 0.00000 -0.00117 -0.00118 2.11919 A23 2.08510 -0.00065 -0.00044 -0.00405 -0.00449 2.08061 A24 2.07771 0.00095 0.00044 0.00522 0.00566 2.08337 A25 1.94516 -0.00218 -0.00005 -0.00946 -0.00945 1.93571 A26 2.03041 -0.00111 -0.00114 -0.02229 -0.02328 2.00713 A27 1.86638 0.00098 -0.00006 0.00612 0.00599 1.87236 A28 1.87591 0.00297 0.00042 0.02422 0.02451 1.90042 A29 1.89393 -0.00135 0.00045 -0.02744 -0.02734 1.86659 A30 1.84589 0.00071 0.00052 0.02881 0.02956 1.87544 A31 1.97387 -0.00092 0.00077 -0.00582 -0.00509 1.96878 A32 1.92133 0.00003 -0.00053 0.00318 0.00265 1.92398 A33 1.93763 -0.00092 -0.00051 -0.00815 -0.00870 1.92893 A34 1.86908 0.00100 0.00028 0.01050 0.01078 1.87986 A35 1.88613 0.00047 -0.00021 -0.00192 -0.00220 1.88393 A36 1.87168 0.00049 0.00021 0.00324 0.00346 1.87514 A37 1.96921 0.00072 0.00054 0.00436 0.00491 1.97411 A38 1.95053 -0.00030 -0.00010 -0.00179 -0.00191 1.94862 A39 1.91632 -0.00101 -0.00057 -0.00695 -0.00753 1.90879 A40 1.88115 0.00017 -0.00039 0.00496 0.00457 1.88572 A41 1.86809 0.00014 0.00038 0.00132 0.00170 1.86979 A42 1.87427 0.00030 0.00015 -0.00190 -0.00179 1.87248 A43 2.10575 -0.00586 -0.00053 -0.04720 -0.04785 2.05790 A44 1.91060 0.00198 -0.00025 0.03293 0.03321 1.94381 A45 1.83625 0.00089 -0.00055 -0.00857 -0.00964 1.82661 A46 1.87441 0.00350 0.00007 0.04461 0.04501 1.91942 A47 1.85673 0.00170 0.00140 0.00361 0.00410 1.86083 A48 1.86678 -0.00217 -0.00004 -0.02904 -0.02900 1.83779 A49 1.90736 -0.00085 -0.00060 -0.00483 -0.00544 1.90191 A50 1.94631 0.00053 0.00017 0.00354 0.00372 1.95003 A51 1.99218 -0.00085 0.00017 -0.00969 -0.00951 1.98267 A52 1.87746 -0.00022 0.00009 -0.00545 -0.00537 1.87209 A53 1.86158 0.00104 0.00057 0.00979 0.01035 1.87193 A54 1.87381 0.00042 -0.00037 0.00710 0.00674 1.88055 D1 2.86995 0.00206 0.00252 0.14044 0.14276 3.01270 D2 -0.26555 0.00181 0.00266 0.12982 0.13229 -0.13326 D3 -1.40417 0.00313 0.00393 0.15443 0.15849 -1.24568 D4 1.74351 0.00287 0.00408 0.14381 0.14802 1.89154 D5 0.92158 -0.00073 0.00158 0.10047 0.10211 1.02369 D6 -2.21392 -0.00098 0.00173 0.08986 0.09165 -2.12227 D7 -1.06939 0.00217 -0.00205 0.03348 0.03169 -1.03770 D8 3.05512 0.00085 -0.00165 0.02618 0.02463 3.07975 D9 0.99782 -0.00009 -0.00157 -0.00130 -0.00285 0.99497 D10 0.96428 0.00001 -0.00086 0.00204 0.00134 0.96562 D11 -1.19440 -0.00131 -0.00046 -0.00526 -0.00572 -1.20012 D12 3.03148 -0.00225 -0.00038 -0.03273 -0.03320 2.99828 D13 3.00927 0.00166 -0.00073 0.04989 0.04914 3.05841 D14 0.85059 0.00034 -0.00034 0.04259 0.04208 0.89267 D15 -1.20671 -0.00060 -0.00026 0.01511 0.01460 -1.19211 D16 2.95588 -0.00244 0.00159 -0.19741 -0.19547 2.76040 D17 -1.14013 -0.00047 0.00098 -0.14119 -0.14007 -1.28021 D18 0.86049 -0.00161 0.00052 -0.16400 -0.16362 0.69687 D19 0.95467 -0.00130 0.00101 -0.17719 -0.17628 0.77839 D20 -3.14134 0.00068 0.00040 -0.12097 -0.12088 3.02096 D21 -1.14072 -0.00046 -0.00005 -0.14378 -0.14443 -1.28515 D22 -1.11065 -0.00277 0.00095 -0.21737 -0.21597 -1.32662 D23 1.07653 -0.00080 0.00034 -0.16115 -0.16057 0.91596 D24 3.07715 -0.00193 -0.00011 -0.18396 -0.18412 2.89303 D25 3.14111 -0.00008 0.00001 -0.00415 -0.00415 3.13696 D26 0.00692 -0.00004 0.00015 -0.00297 -0.00283 0.00410 D27 -0.00639 0.00016 -0.00013 0.00612 0.00600 -0.00039 D28 -3.14058 0.00020 0.00002 0.00730 0.00732 -3.13325 D29 3.14061 0.00007 -0.00008 0.00367 0.00359 -3.13899 D30 0.00112 0.00019 0.00018 0.00746 0.00762 0.00875 D31 0.00487 -0.00017 0.00006 -0.00653 -0.00647 -0.00160 D32 -3.13461 -0.00005 0.00031 -0.00274 -0.00244 -3.13705 D33 0.00436 -0.00004 0.00012 -0.00176 -0.00163 0.00272 D34 -3.13827 -0.00006 0.00003 -0.00223 -0.00220 -3.14047 D35 3.13865 -0.00009 -0.00002 -0.00294 -0.00297 3.13568 D36 -0.00398 -0.00011 -0.00011 -0.00342 -0.00354 -0.00751 D37 -0.00058 -0.00007 -0.00005 -0.00242 -0.00246 -0.00304 D38 3.13955 -0.00004 -0.00012 -0.00099 -0.00111 3.13844 D39 -3.14113 -0.00005 0.00005 -0.00194 -0.00189 3.14016 D40 -0.00100 -0.00001 -0.00003 -0.00051 -0.00054 -0.00154 D41 -0.00092 0.00006 -0.00002 0.00201 0.00199 0.00108 D42 3.13913 0.00002 -0.00013 0.00118 0.00105 3.14018 D43 -3.14105 0.00002 0.00005 0.00058 0.00064 -3.14041 D44 -0.00101 -0.00001 -0.00005 -0.00025 -0.00030 -0.00131 D45 -0.00131 0.00007 0.00001 0.00257 0.00258 0.00127 D46 3.13818 -0.00005 -0.00024 -0.00122 -0.00147 3.13671 D47 -3.14136 0.00010 0.00012 0.00339 0.00351 -3.13784 D48 -0.00186 -0.00002 -0.00013 -0.00039 -0.00054 -0.00240 D49 0.96627 -0.00038 0.00075 0.00806 0.00896 0.97523 D50 3.05615 0.00030 0.00124 0.01979 0.02117 3.07732 D51 -1.15726 0.00035 0.00084 0.02073 0.02169 -1.13557 D52 -3.07300 -0.00113 -0.00045 -0.00924 -0.00956 -3.08256 D53 -0.98312 -0.00046 0.00005 0.00248 0.00264 -0.98047 D54 1.08666 -0.00040 -0.00036 0.00343 0.00317 1.08982 D55 -1.08435 0.00053 0.00057 0.02302 0.02336 -1.06099 D56 1.00553 0.00121 0.00107 0.03475 0.03557 1.04110 D57 3.07530 0.00126 0.00066 0.03570 0.03609 3.11140 D58 -0.97522 -0.00172 0.00022 -0.10817 -0.10793 -1.08315 D59 1.14800 -0.00119 0.00004 -0.09984 -0.09978 1.04822 D60 -3.05731 -0.00168 -0.00022 -0.10791 -0.10809 3.11779 D61 3.11393 -0.00045 0.00079 -0.09916 -0.09814 3.01579 D62 -1.04603 0.00008 0.00061 -0.09082 -0.08999 -1.13602 D63 1.03184 -0.00041 0.00035 -0.09889 -0.09829 0.93355 D64 1.09330 -0.00063 -0.00015 -0.09296 -0.09337 0.99992 D65 -3.06667 -0.00010 -0.00033 -0.08463 -0.08522 3.13130 D66 -0.98879 -0.00058 -0.00059 -0.09269 -0.09353 -1.08232 D67 -3.00642 0.00145 -0.00045 0.07837 0.07780 -2.92862 D68 -0.93303 0.00095 -0.00063 0.07070 0.06995 -0.86308 D69 1.19424 0.00129 -0.00087 0.07564 0.07464 1.26888 D70 1.07286 0.00008 0.00028 0.02729 0.02769 1.10055 D71 -3.13694 -0.00041 0.00011 0.01961 0.01984 -3.11710 D72 -1.00967 -0.00008 -0.00013 0.02456 0.02453 -0.98514 D73 -0.92116 0.00014 -0.00035 0.03817 0.03784 -0.88332 D74 1.15222 -0.00035 -0.00052 0.03049 0.02999 1.18221 D75 -3.00369 -0.00002 -0.00076 0.03544 0.03468 -2.96901 Item Value Threshold Converged? Maximum Force 0.005858 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.519715 0.001800 NO RMS Displacement 0.136888 0.001200 NO Predicted change in Energy=-4.923811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015959 0.042376 -0.094551 2 6 0 -0.018646 0.019299 1.434964 3 6 0 1.160597 0.183113 2.173515 4 6 0 1.147583 0.166100 3.567732 5 6 0 -0.049135 -0.019070 4.258328 6 6 0 -1.232090 -0.183213 3.539701 7 6 0 -1.212076 -0.162785 2.145622 8 1 0 -2.141591 -0.296638 1.596756 9 1 0 -2.173441 -0.329947 4.063176 10 1 0 -0.059366 -0.035327 5.344883 11 1 0 2.077765 0.296769 4.114915 12 1 0 2.106081 0.334747 1.659957 13 1 0 -1.036517 -0.242257 -0.399879 14 6 0 0.244418 1.492367 -0.605432 15 6 0 -0.838263 2.456774 -0.094470 16 1 0 -0.930237 2.451776 0.995197 17 1 0 -0.609150 3.483346 -0.405216 18 1 0 -1.817191 2.195585 -0.517742 19 6 0 0.355936 1.633303 -2.134646 20 1 0 1.192910 1.069336 -2.558095 21 1 0 -0.563501 1.308078 -2.639595 22 1 0 0.513619 2.687454 -2.392099 23 1 0 1.200806 1.824925 -0.172438 24 6 0 0.924312 -1.078375 -0.613748 25 6 0 0.712274 -1.587866 -2.046100 26 1 0 1.292248 -2.507573 -2.186782 27 1 0 -0.340345 -1.833844 -2.238369 28 1 0 1.035314 -0.879408 -2.815551 29 1 0 1.980141 -0.817810 -0.460698 30 1 0 0.736641 -1.928935 0.052707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529691 0.000000 3 C 2.558947 1.401037 0.000000 4 C 3.844665 2.435229 1.394382 0.000000 5 C 4.353439 2.823790 2.418838 1.394039 0.000000 6 C 3.838965 2.437904 2.779498 2.405337 1.393826 7 C 2.547776 1.400881 2.397916 2.774627 2.415909 8 H 2.737474 2.152415 3.386334 3.862323 3.396966 9 H 4.698941 3.416521 3.866505 3.394220 2.155784 10 H 5.440162 3.910513 3.404938 2.157676 1.086725 11 H 4.708290 3.413805 2.150151 1.087071 2.155001 12 H 2.768905 2.159767 1.086589 2.141674 3.394360 13 H 1.102624 2.114503 3.410367 4.547415 4.766931 14 C 1.559253 2.530286 3.205632 4.471017 5.101645 15 C 2.550589 2.992027 3.782688 4.754208 5.069455 16 H 2.797975 2.634642 3.302552 4.019899 4.186818 17 H 3.505519 3.966684 4.546801 5.465762 5.859111 18 H 2.838985 3.432790 4.490003 5.440569 5.553518 19 C 2.613683 3.935407 4.616360 5.941086 6.615477 20 H 2.930028 4.302902 4.813997 6.192225 7.013625 21 H 2.894659 4.308114 5.234891 6.539329 7.043240 22 H 3.543390 4.695611 5.247393 6.502209 7.202093 23 H 2.159644 2.707598 2.863679 4.091871 4.959270 24 C 1.552340 2.508242 3.068553 4.368449 5.080045 25 C 2.645101 3.903207 4.598098 5.897542 6.541153 26 H 3.548391 4.606579 5.125360 6.346960 7.037856 27 H 2.867296 4.126864 5.077958 6.318585 6.751688 28 H 3.059199 4.470501 5.102492 6.469311 7.208049 29 H 2.204177 2.879137 2.934719 4.229595 5.198572 30 H 2.115221 2.505336 3.022964 4.112596 4.685326 6 7 8 9 10 6 C 0.000000 7 C 1.394373 0.000000 8 H 2.148276 1.087735 0.000000 9 H 1.087060 2.151553 2.466850 0.000000 10 H 2.157738 3.402978 4.295625 2.489756 0.000000 11 H 3.393582 3.861653 4.949366 4.297465 2.488060 12 H 3.865890 3.390218 4.294806 4.952938 4.290081 13 H 3.944874 2.552785 2.282696 4.606425 5.830947 14 C 4.708479 3.525507 3.707184 5.564421 6.150804 15 C 4.509083 3.466964 3.484277 5.180206 6.033557 16 H 3.675429 2.870338 3.063173 4.323891 5.085653 17 H 5.421631 4.490497 4.543627 6.079041 6.763650 18 H 4.739606 3.608542 3.284435 5.243094 6.514391 19 C 6.166017 4.899519 4.887297 6.976037 7.674644 20 H 6.680765 5.424669 5.499779 7.558541 8.077471 21 H 6.391765 5.048008 4.797098 7.085349 8.112384 22 H 6.817219 5.629636 5.644990 7.615483 8.222089 23 H 4.871506 3.891836 4.336207 5.828331 5.957298 24 C 4.764717 3.607850 3.859690 5.659491 6.128692 25 C 6.079044 4.827475 4.804396 6.872624 7.591603 26 H 6.675893 5.526246 5.567284 7.470946 8.041446 27 H 6.075022 4.771973 4.507291 6.732861 7.798675 28 H 6.783438 5.493409 5.468162 7.610184 8.276683 29 H 5.169558 4.172794 4.636098 6.160818 6.202954 30 H 4.368361 3.361113 3.651397 5.206650 5.676840 11 12 13 14 15 11 H 0.000000 12 H 2.455414 0.000000 13 H 5.511140 3.801550 0.000000 14 C 5.203104 3.152438 2.166095 0.000000 15 C 5.557676 4.031151 2.723481 1.537323 0.000000 16 H 4.839914 3.760711 3.035679 2.205061 1.093553 17 H 6.148607 4.642316 3.750038 2.175468 1.096770 18 H 6.343319 4.857691 2.562502 2.180009 1.098034 19 C 6.618763 4.375873 2.909650 1.539738 2.503305 20 H 6.775610 4.377838 3.368756 2.211670 3.481393 21 H 7.322733 5.153658 2.764707 2.196477 2.805826 22 H 7.106557 4.948770 3.867178 2.166306 2.675799 23 H 4.635268 2.529392 3.054600 1.101252 2.136145 24 C 5.057838 2.926300 2.142355 2.659143 3.984169 25 C 6.585933 4.401591 2.752994 3.432528 4.751015 26 H 6.942101 4.851651 3.707806 4.426979 5.793237 27 H 7.123972 5.087705 2.529397 3.751282 4.822202 28 H 7.106437 4.759295 3.245599 3.336983 4.695176 29 H 4.710419 2.416904 3.071674 2.893199 4.335946 30 H 4.822230 3.095623 2.488736 3.518628 4.662235 16 17 18 19 20 16 H 0.000000 17 H 1.768726 0.000000 18 H 1.772372 1.769280 0.000000 19 C 3.481387 2.710162 2.766410 0.000000 20 H 4.364033 3.702668 3.806861 1.094483 0.000000 21 H 3.828087 3.118705 2.619479 1.098229 1.774434 22 H 3.689721 2.416973 3.031143 1.096531 1.762752 23 H 2.509514 2.465865 3.060217 2.144944 2.502466 24 C 4.300003 4.817083 4.271285 3.160598 2.909518 25 C 5.316582 5.491434 4.800894 3.242028 2.748431 26 H 6.297585 6.533024 5.879967 4.245733 3.597502 27 H 5.400969 5.630738 4.623628 3.537891 3.298720 28 H 5.429730 5.248580 4.782498 2.690520 1.971984 29 H 4.613038 5.020702 4.848044 3.383503 2.929186 30 H 4.780942 5.595859 4.884582 4.197498 4.001762 21 22 23 24 25 21 H 0.000000 22 H 1.767518 0.000000 23 H 3.076811 2.478523 0.000000 24 C 3.465949 4.184814 2.949636 0.000000 25 C 3.219678 4.293895 3.923826 1.534983 0.000000 26 H 4.267087 5.257064 4.778753 2.156947 1.096368 27 H 3.175288 4.603805 4.475467 2.193054 1.097944 28 H 2.715191 3.629597 3.785082 2.213559 1.094679 29 H 3.967002 4.262378 2.770289 1.098222 2.171168 30 H 4.406485 5.228562 3.789143 1.096738 2.126479 26 27 28 29 30 26 H 0.000000 27 H 1.766899 0.000000 28 H 1.764168 1.771024 0.000000 29 H 2.511547 3.094688 2.538075 0.000000 30 H 2.378831 2.533371 3.068813 1.744842 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.840404 -0.190362 0.301340 2 6 0 0.680033 -0.166445 0.135044 3 6 0 1.288414 -0.450900 -1.094534 4 6 0 2.675083 -0.421301 -1.237969 5 6 0 3.488789 -0.108510 -0.150131 6 6 0 2.900568 0.177655 1.080664 7 6 0 1.513121 0.148494 1.216360 8 1 0 1.066958 0.369313 2.183493 9 1 0 3.521101 0.422135 1.939074 10 1 0 4.569684 -0.088171 -0.260687 11 1 0 3.119738 -0.645360 -2.204303 12 1 0 0.676981 -0.692181 -1.959756 13 1 0 -1.025271 -0.066197 1.381242 14 6 0 -1.476172 1.030216 -0.431638 15 6 0 -0.933865 2.352990 0.133635 16 1 0 0.157160 2.415455 0.093373 17 1 0 -1.337692 3.201272 -0.432269 18 1 0 -1.241499 2.479231 1.180107 19 6 0 -3.015172 1.072763 -0.410161 20 1 0 -3.475618 0.216684 -0.913163 21 1 0 -3.405032 1.114597 0.615688 22 1 0 -3.361204 1.975662 -0.927284 23 1 0 -1.161820 0.978752 -1.485815 24 6 0 -1.366053 -1.602290 -0.072709 25 6 0 -2.731379 -2.031000 0.482507 26 1 0 -2.861016 -3.107197 0.318137 27 1 0 -2.803683 -1.855535 1.563924 28 1 0 -3.576907 -1.525476 0.005171 29 1 0 -1.334035 -1.766688 -1.158085 30 1 0 -0.625621 -2.294161 0.346706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5042589 0.5802829 0.5046743 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 698.3931665541 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.57D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998291 -0.058417 -0.001263 0.000483 Ang= -6.70 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.124693009 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0101 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 -0.001822831 0.000168164 0.001556505 2 6 -0.001241757 0.000683776 -0.000692072 3 6 0.001618874 0.001285448 0.000200828 4 6 0.001456953 -0.000042661 0.000302747 5 6 -0.000428403 -0.000011694 0.001361046 6 6 -0.000904155 -0.000386827 0.000953880 7 6 -0.000808941 -0.001478890 -0.001036284 8 1 -0.000150325 0.000202823 -0.000241114 9 1 -0.000097451 0.000050859 0.000048109 10 1 0.000003745 0.000048288 0.000069040 11 1 0.000097840 -0.000014000 0.000108243 12 1 0.000309215 -0.000141268 -0.000766586 13 1 0.001049196 0.001556229 -0.002348566 14 6 0.001791059 0.000119211 -0.000306214 15 6 -0.000663156 0.001807437 -0.001130982 16 1 0.000445877 -0.000790768 -0.000171881 17 1 -0.000412228 -0.000044511 -0.000131808 18 1 -0.000495238 0.000155395 0.000313011 19 6 0.000771824 0.000625965 0.000584858 20 1 -0.000606174 0.001367478 0.001387499 21 1 0.000425404 -0.000582246 0.000588471 22 1 -0.000366283 0.000220339 -0.000435273 23 1 0.000567018 -0.001509910 -0.000674609 24 6 -0.002830342 -0.002777189 0.001700526 25 6 0.001306216 -0.000122932 -0.001599786 26 1 -0.000229527 -0.000286484 -0.000906840 27 1 0.000335577 0.000699850 0.000829555 28 1 -0.001030477 -0.001777075 0.001124339 29 1 -0.000354381 0.002411864 -0.000811767 30 1 0.002262870 -0.001436669 0.000125125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830342 RMS 0.001035243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002241061 RMS 0.000780189 Search for a local minimum. Step number 4 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -4.15D-03 DEPred=-4.92D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-01 DXNew= 8.4853D-01 2.1231D+00 Trust test= 8.44D-01 RLast= 7.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00231 0.00263 0.00268 0.00327 Eigenvalues --- 0.00463 0.01829 0.02799 0.02822 0.02827 Eigenvalues --- 0.02846 0.02862 0.02863 0.02867 0.02872 Eigenvalues --- 0.03123 0.03214 0.03279 0.04482 0.04708 Eigenvalues --- 0.04939 0.05074 0.05146 0.05248 0.05531 Eigenvalues --- 0.05566 0.05619 0.05726 0.06355 0.09239 Eigenvalues --- 0.12988 0.15733 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16059 0.16401 Eigenvalues --- 0.16724 0.17647 0.18138 0.20629 0.22000 Eigenvalues --- 0.22004 0.23438 0.25066 0.27446 0.27911 Eigenvalues --- 0.28561 0.28784 0.28918 0.29822 0.31690 Eigenvalues --- 0.31862 0.31874 0.32017 0.32102 0.32138 Eigenvalues --- 0.32158 0.32174 0.32195 0.32220 0.32249 Eigenvalues --- 0.32340 0.32520 0.33162 0.33243 0.33253 Eigenvalues --- 0.33327 0.33517 0.50287 0.50531 0.54036 Eigenvalues --- 0.55977 0.56697 0.56973 1.24558 RFO step: Lambda=-2.53204663D-03 EMin= 2.19697034D-03 Quartic linear search produced a step of 0.28120. Iteration 1 RMS(Cart)= 0.12405831 RMS(Int)= 0.00691278 Iteration 2 RMS(Cart)= 0.00896501 RMS(Int)= 0.00009865 Iteration 3 RMS(Cart)= 0.00005882 RMS(Int)= 0.00008824 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89070 0.00030 -0.00239 0.00228 -0.00011 2.89059 R2 2.08366 -0.00072 -0.00114 -0.00113 -0.00227 2.08139 R3 2.94656 0.00152 -0.00873 0.00279 -0.00594 2.94062 R4 2.93350 0.00188 -0.00570 0.00316 -0.00253 2.93096 R5 2.64758 0.00191 -0.00045 0.00003 -0.00041 2.64716 R6 2.64728 0.00097 -0.00098 -0.00153 -0.00251 2.64477 R7 2.63500 0.00115 -0.00119 -0.00104 -0.00223 2.63277 R8 2.05336 0.00061 -0.00112 0.00347 0.00235 2.05571 R9 2.63435 0.00185 -0.00091 0.00010 -0.00082 2.63353 R10 2.05427 0.00014 -0.00104 0.00199 0.00095 2.05521 R11 2.63395 0.00147 -0.00107 -0.00057 -0.00165 2.63229 R12 2.05361 0.00007 -0.00118 0.00183 0.00065 2.05426 R13 2.63498 0.00169 -0.00106 -0.00006 -0.00112 2.63386 R14 2.05425 0.00010 -0.00107 0.00188 0.00081 2.05506 R15 2.05552 0.00023 -0.00100 0.00214 0.00114 2.05666 R16 2.90512 0.00113 -0.00003 0.00483 0.00480 2.90992 R17 2.90968 -0.00195 0.00165 -0.00743 -0.00578 2.90390 R18 2.08106 -0.00023 -0.00118 0.00071 -0.00047 2.08059 R19 2.06652 -0.00020 -0.00001 0.00036 0.00035 2.06686 R20 2.07260 -0.00009 -0.00038 0.00099 0.00061 2.07320 R21 2.07498 0.00028 -0.00043 0.00212 0.00169 2.07667 R22 2.06827 -0.00171 0.00415 -0.00270 0.00145 2.06973 R23 2.07535 -0.00046 -0.00033 -0.00044 -0.00077 2.07458 R24 2.07214 0.00026 -0.00061 0.00218 0.00157 2.07371 R25 2.90070 0.00096 -0.00176 0.00302 0.00126 2.90195 R26 2.07534 0.00012 -0.00062 0.00162 0.00100 2.07634 R27 2.07254 0.00080 -0.00080 0.00448 0.00368 2.07622 R28 2.07183 0.00023 -0.00072 0.00216 0.00143 2.07327 R29 2.07481 -0.00062 -0.00027 -0.00098 -0.00125 2.07357 R30 2.06864 -0.00224 0.00396 -0.00479 -0.00083 2.06781 A1 1.84560 0.00104 -0.01209 0.02600 0.01372 1.85932 A2 1.91977 -0.00070 0.00232 0.00771 0.00994 1.92971 A3 1.90138 -0.00044 0.00463 0.00470 0.00919 1.91057 A4 1.87956 -0.00027 0.00833 -0.00690 0.00145 1.88101 A5 1.85630 -0.00044 0.01314 -0.00848 0.00463 1.86093 A6 2.04953 0.00088 -0.01621 -0.01886 -0.03500 2.01453 A7 2.12215 -0.00118 0.00015 -0.00513 -0.00502 2.11713 A8 2.10679 0.00069 -0.00071 0.00346 0.00270 2.10948 A9 2.05424 0.00049 0.00057 0.00174 0.00228 2.05652 A10 2.11508 -0.00016 -0.00066 -0.00025 -0.00090 2.11417 A11 2.09389 -0.00047 -0.00048 -0.00292 -0.00341 2.09048 A12 2.07419 0.00064 0.00113 0.00322 0.00434 2.07853 A13 2.10014 -0.00021 0.00027 -0.00115 -0.00088 2.09926 A14 2.08730 0.00015 -0.00064 0.00133 0.00069 2.08799 A15 2.09574 0.00006 0.00037 -0.00017 0.00019 2.09594 A16 2.08152 0.00018 0.00011 0.00102 0.00112 2.08264 A17 2.10062 -0.00010 -0.00009 -0.00057 -0.00066 2.09997 A18 2.10104 -0.00008 -0.00001 -0.00045 -0.00046 2.10058 A19 2.09620 0.00004 0.00004 0.00020 0.00024 2.09644 A20 2.09736 -0.00002 0.00041 -0.00046 -0.00005 2.09731 A21 2.08962 -0.00002 -0.00045 0.00026 -0.00019 2.08943 A22 2.11919 -0.00035 -0.00033 -0.00154 -0.00186 2.11733 A23 2.08061 0.00002 -0.00126 0.00089 -0.00038 2.08023 A24 2.08337 0.00033 0.00159 0.00067 0.00225 2.08562 A25 1.93571 -0.00033 -0.00266 0.01199 0.00939 1.94510 A26 2.00713 0.00154 -0.00655 -0.00734 -0.01391 1.99322 A27 1.87236 -0.00062 0.00168 -0.00651 -0.00496 1.86740 A28 1.90042 -0.00099 0.00689 -0.00014 0.00677 1.90719 A29 1.86659 0.00095 -0.00769 0.01511 0.00733 1.87392 A30 1.87544 -0.00056 0.00831 -0.01227 -0.00401 1.87143 A31 1.96878 -0.00148 -0.00143 -0.01093 -0.01236 1.95641 A32 1.92398 0.00059 0.00075 0.00554 0.00628 1.93026 A33 1.92893 0.00081 -0.00245 0.00707 0.00459 1.93352 A34 1.87986 0.00048 0.00303 0.00154 0.00460 1.88446 A35 1.88393 0.00006 -0.00062 -0.00184 -0.00249 1.88144 A36 1.87514 -0.00045 0.00097 -0.00126 -0.00031 1.87482 A37 1.97411 -0.00100 0.00138 -0.01139 -0.01003 1.96409 A38 1.94862 -0.00053 -0.00054 -0.00435 -0.00492 1.94370 A39 1.90879 0.00079 -0.00212 0.01041 0.00831 1.91710 A40 1.88572 0.00072 0.00128 0.00081 0.00204 1.88776 A41 1.86979 0.00001 0.00048 0.00190 0.00241 1.87220 A42 1.87248 0.00009 -0.00050 0.00351 0.00301 1.87549 A43 2.05790 0.00020 -0.01346 -0.01519 -0.02896 2.02894 A44 1.94381 -0.00195 0.00934 -0.02728 -0.01816 1.92565 A45 1.82661 0.00208 -0.00271 0.04150 0.03894 1.86555 A46 1.91942 0.00119 0.01266 -0.00707 0.00492 1.92434 A47 1.86083 -0.00151 0.00115 0.00811 0.00930 1.87014 A48 1.83779 0.00002 -0.00815 0.00773 -0.00025 1.83753 A49 1.90191 0.00154 -0.00153 0.01756 0.01603 1.91795 A50 1.95003 -0.00178 0.00104 -0.01565 -0.01463 1.93540 A51 1.98267 0.00093 -0.00268 0.00074 -0.00203 1.98064 A52 1.87209 0.00004 -0.00151 0.00189 0.00045 1.87253 A53 1.87193 -0.00082 0.00291 0.00102 0.00387 1.87580 A54 1.88055 0.00006 0.00190 -0.00500 -0.00320 1.87734 D1 3.01270 0.00037 0.04014 0.04397 0.08406 3.09676 D2 -0.13326 0.00068 0.03720 0.06260 0.09973 -0.03353 D3 -1.24568 0.00028 0.04457 0.05377 0.09844 -1.14724 D4 1.89154 0.00059 0.04162 0.07239 0.11410 2.00564 D5 1.02369 0.00057 0.02871 0.03857 0.06726 1.09095 D6 -2.12227 0.00087 0.02577 0.05720 0.08293 -2.03934 D7 -1.03770 -0.00089 0.00891 -0.05589 -0.04691 -1.08461 D8 3.07975 -0.00048 0.00693 -0.05985 -0.05287 3.02689 D9 0.99497 -0.00028 -0.00080 -0.03513 -0.03595 0.95901 D10 0.96562 -0.00016 0.00038 -0.02489 -0.02451 0.94111 D11 -1.20012 0.00025 -0.00161 -0.02885 -0.03046 -1.23058 D12 2.99828 0.00044 -0.00934 -0.00413 -0.01355 2.98473 D13 3.05841 -0.00036 0.01382 -0.05396 -0.04013 3.01828 D14 0.89267 0.00004 0.01183 -0.05793 -0.04608 0.84659 D15 -1.19211 0.00024 0.00410 -0.03320 -0.02917 -1.22128 D16 2.76040 -0.00063 -0.05497 -0.11405 -0.16917 2.59123 D17 -1.28021 -0.00062 -0.03939 -0.16531 -0.20442 -1.48463 D18 0.69687 -0.00037 -0.04601 -0.14632 -0.19234 0.50453 D19 0.77839 -0.00141 -0.04957 -0.14207 -0.19193 0.58646 D20 3.02096 -0.00140 -0.03399 -0.19334 -0.22718 2.79378 D21 -1.28515 -0.00114 -0.04061 -0.17434 -0.21510 -1.50025 D22 -1.32662 -0.00128 -0.06073 -0.11429 -0.17516 -1.50177 D23 0.91596 -0.00128 -0.04515 -0.16556 -0.21041 0.70555 D24 2.89303 -0.00102 -0.05177 -0.14656 -0.19833 2.69470 D25 3.13696 0.00030 -0.00117 0.01471 0.01351 -3.13272 D26 0.00410 0.00010 -0.00079 0.00736 0.00655 0.01065 D27 -0.00039 0.00000 0.00169 -0.00338 -0.00170 -0.00209 D28 -3.13325 -0.00020 0.00206 -0.01073 -0.00865 3.14128 D29 -3.13899 -0.00024 0.00101 -0.01242 -0.01145 3.13275 D30 0.00875 -0.00032 0.00214 -0.01657 -0.01446 -0.00572 D31 -0.00160 0.00005 -0.00182 0.00548 0.00367 0.00207 D32 -3.13705 -0.00003 -0.00069 0.00133 0.00065 -3.13640 D33 0.00272 -0.00007 -0.00046 -0.00137 -0.00184 0.00089 D34 -3.14047 -0.00006 -0.00062 -0.00124 -0.00186 3.14085 D35 3.13568 0.00012 -0.00083 0.00586 0.00503 3.14071 D36 -0.00751 0.00013 -0.00099 0.00599 0.00500 -0.00251 D37 -0.00304 0.00008 -0.00069 0.00414 0.00345 0.00041 D38 3.13844 0.00006 -0.00031 0.00220 0.00189 3.14033 D39 3.14016 0.00008 -0.00053 0.00400 0.00348 -3.13954 D40 -0.00154 0.00005 -0.00015 0.00206 0.00191 0.00038 D41 0.00108 -0.00003 0.00056 -0.00208 -0.00151 -0.00044 D42 3.14018 0.00001 0.00030 -0.00075 -0.00047 3.13971 D43 -3.14041 0.00000 0.00018 -0.00014 0.00005 -3.14036 D44 -0.00131 0.00003 -0.00009 0.00119 0.00110 -0.00021 D45 0.00127 -0.00004 0.00072 -0.00282 -0.00210 -0.00083 D46 3.13671 0.00004 -0.00041 0.00134 0.00091 3.13762 D47 -3.13784 -0.00007 0.00099 -0.00413 -0.00315 -3.14099 D48 -0.00240 0.00000 -0.00015 0.00002 -0.00013 -0.00253 D49 0.97523 -0.00053 0.00252 0.00947 0.01204 0.98727 D50 3.07732 -0.00050 0.00595 0.00798 0.01395 3.09127 D51 -1.13557 -0.00017 0.00610 0.01431 0.02045 -1.11512 D52 -3.08256 0.00049 -0.00269 0.00856 0.00593 -3.07663 D53 -0.98047 0.00053 0.00074 0.00707 0.00784 -0.97263 D54 1.08982 0.00085 0.00089 0.01340 0.01434 1.10416 D55 -1.06099 -0.00017 0.00657 0.00209 0.00860 -1.05239 D56 1.04110 -0.00013 0.01000 0.00059 0.01051 1.05160 D57 3.11140 0.00019 0.01015 0.00693 0.01700 3.12840 D58 -1.08315 -0.00034 -0.03035 -0.03683 -0.06722 -1.15037 D59 1.04822 -0.00053 -0.02806 -0.04742 -0.07549 0.97274 D60 3.11779 -0.00025 -0.03039 -0.03905 -0.06946 3.04833 D61 3.01579 -0.00025 -0.02760 -0.04721 -0.07476 2.94103 D62 -1.13602 -0.00045 -0.02530 -0.05781 -0.08302 -1.21904 D63 0.93355 -0.00016 -0.02764 -0.04944 -0.07700 0.85655 D64 0.99992 -0.00057 -0.02626 -0.05838 -0.08472 0.91521 D65 3.13130 -0.00076 -0.02396 -0.06898 -0.09298 3.03832 D66 -1.08232 -0.00047 -0.02630 -0.06061 -0.08696 -1.16928 D67 -2.92862 -0.00078 0.02188 -0.04858 -0.02670 -2.95532 D68 -0.86308 -0.00081 0.01967 -0.04452 -0.02493 -0.88801 D69 1.26888 -0.00141 0.02099 -0.06258 -0.04161 1.22727 D70 1.10055 0.00069 0.00779 0.01146 0.01934 1.11989 D71 -3.11710 0.00065 0.00558 0.01552 0.02111 -3.09599 D72 -0.98514 0.00006 0.00690 -0.00254 0.00442 -0.98071 D73 -0.88332 0.00088 0.01064 0.00157 0.01223 -0.87109 D74 1.18221 0.00085 0.00843 0.00563 0.01400 1.19621 D75 -2.96901 0.00025 0.00975 -0.01243 -0.00268 -2.97170 Item Value Threshold Converged? Maximum Force 0.002241 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.660642 0.001800 NO RMS Displacement 0.125504 0.001200 NO Predicted change in Energy=-1.950843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016019 0.077909 -0.092122 2 6 0 -0.029038 0.031916 1.436766 3 6 0 1.132916 0.270239 2.181988 4 6 0 1.119366 0.217137 3.574111 5 6 0 -0.060554 -0.077595 4.254596 6 6 0 -1.224732 -0.318725 3.528746 7 6 0 -1.204603 -0.264065 2.136185 8 1 0 -2.119205 -0.457834 1.579014 9 1 0 -2.152686 -0.551688 4.045720 10 1 0 -0.071610 -0.120352 5.340766 11 1 0 2.035924 0.405612 4.128376 12 1 0 2.064454 0.502858 1.670614 13 1 0 -1.032536 -0.188153 -0.422327 14 6 0 0.283850 1.520349 -0.593038 15 6 0 -0.806159 2.510591 -0.143058 16 1 0 -0.934006 2.515994 0.943168 17 1 0 -0.555267 3.530670 -0.459447 18 1 0 -1.775187 2.255224 -0.594074 19 6 0 0.474332 1.632288 -2.113750 20 1 0 1.367212 1.104069 -2.464930 21 1 0 -0.393673 1.234951 -2.655879 22 1 0 0.586168 2.686130 -2.398545 23 1 0 1.228125 1.834717 -0.122161 24 6 0 0.929674 -1.025351 -0.634415 25 6 0 0.550175 -1.639194 -1.989920 26 1 0 1.166738 -2.525698 -2.183954 27 1 0 -0.497934 -1.963988 -1.992662 28 1 0 0.685717 -0.953913 -2.832165 29 1 0 1.966254 -0.661773 -0.658303 30 1 0 0.925439 -1.840023 0.102746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529635 0.000000 3 C 2.555117 1.400818 0.000000 4 C 3.840541 2.433389 1.393201 0.000000 5 C 4.349727 2.820134 2.416829 1.393606 0.000000 6 C 3.837837 2.434957 2.778334 2.404995 1.392950 7 C 2.548535 1.399552 2.398244 2.774891 2.414806 8 H 2.739180 2.151485 3.386732 3.863203 3.397258 9 H 4.699306 3.414252 3.865778 3.394087 2.155321 10 H 5.436789 3.907201 3.403134 2.157173 1.087068 11 H 4.704303 3.412987 2.149924 1.087571 2.155143 12 H 2.759745 2.158514 1.087832 2.144325 3.395519 13 H 1.101422 2.124068 3.417860 4.557024 4.778136 14 C 1.556108 2.536422 3.159819 4.445400 5.115818 15 C 2.558292 3.040327 3.766302 4.773356 5.156937 16 H 2.803352 2.689469 3.293973 4.052523 4.295949 17 H 3.513869 4.014202 4.523003 5.482106 5.957057 18 H 2.843822 3.480867 4.483720 5.468637 5.647265 19 C 2.596828 3.926924 4.554368 5.896650 6.615560 20 H 2.931987 4.280450 4.726945 6.108853 6.970428 21 H 2.837996 4.281354 5.163923 6.491380 7.041904 22 H 3.533417 4.704565 5.207374 6.484816 7.233306 23 H 2.152945 2.694587 2.786711 4.036188 4.947083 24 C 1.551000 2.515300 3.106765 4.392203 5.077521 25 C 2.621193 3.856199 4.624969 5.893079 6.465721 26 H 3.543084 4.591392 5.184579 6.378142 6.996740 27 H 2.830837 3.995556 5.007908 6.193700 6.540490 28 H 3.010801 4.439201 5.180759 6.526851 7.179626 29 H 2.190227 2.975182 3.103281 4.404887 5.346568 30 H 2.145409 2.488934 2.969764 4.039788 4.616946 6 7 8 9 10 6 C 0.000000 7 C 1.393780 0.000000 8 H 2.149626 1.088339 0.000000 9 H 1.087489 2.151259 2.468719 0.000000 10 H 2.156955 3.402010 4.296198 2.488789 0.000000 11 H 3.393537 3.862423 4.950745 4.297407 2.487615 12 H 3.866057 3.389936 4.293521 4.953531 4.291990 13 H 3.957900 2.565415 2.293238 4.620643 5.843049 14 C 4.758899 3.584450 3.795483 5.634547 6.166708 15 C 4.654287 3.612814 3.674393 5.360649 6.126480 16 H 3.847775 3.037308 3.263839 4.530086 5.199319 17 H 5.583164 4.643163 4.744406 6.286011 6.870689 18 H 4.891406 3.758549 3.493041 5.435894 6.615728 19 C 6.207337 4.947415 4.973082 7.043439 7.677213 20 H 6.683313 5.445758 5.563104 7.584179 8.031084 21 H 6.430720 5.086112 4.876197 7.155253 8.117075 22 H 6.887764 5.698621 5.746697 7.714489 8.258689 23 H 4.897238 3.927235 4.399364 5.873333 5.946022 24 C 4.740538 3.579235 3.810119 5.623964 6.125715 25 C 5.945554 4.689879 4.610693 6.702020 7.512154 26 H 6.574557 5.422346 5.406793 7.329675 7.996287 27 H 5.806985 4.520674 4.201653 6.418321 7.573633 28 H 6.671917 5.360382 5.250921 7.451417 8.250162 29 H 5.275553 4.245193 4.662419 6.253448 6.358841 30 H 4.321465 3.339999 3.655088 5.165434 5.602520 11 12 13 14 15 11 H 0.000000 12 H 2.459851 0.000000 13 H 5.520589 3.801217 0.000000 14 C 5.157921 3.054498 2.163561 0.000000 15 C 5.545586 3.944721 2.722583 1.539865 0.000000 16 H 4.839395 3.684109 3.030956 2.198730 1.093737 17 H 6.126041 4.535168 3.749508 2.182512 1.097092 18 H 6.344065 4.789827 2.559515 2.186247 1.098927 19 C 6.550377 4.257406 2.906126 1.536677 2.508924 20 H 6.663835 4.236782 3.406003 2.202485 3.477490 21 H 7.253748 5.029602 2.724358 2.189932 2.848100 22 H 7.064223 4.848718 3.845406 2.170322 2.656428 23 H 4.556527 2.384814 3.048392 1.101003 2.143725 24 C 5.094666 2.989365 2.143864 2.626669 3.969564 25 C 6.619835 4.503436 2.658541 3.464812 4.740386 26 H 7.013813 4.983546 3.661182 4.436327 5.781158 27 H 7.035804 5.105953 2.430091 3.835458 4.851587 28 H 7.219453 4.929312 3.057139 3.361124 4.632470 29 H 4.904739 2.605737 3.045118 2.756156 4.244484 30 H 4.741492 3.040502 2.614966 3.491110 4.688998 16 17 18 19 20 16 H 0.000000 17 H 1.772101 0.000000 18 H 1.771636 1.770055 0.000000 19 C 3.479813 2.720413 2.785283 0.000000 20 H 4.347903 3.688669 3.834049 1.095252 0.000000 21 H 3.858260 3.181313 2.683389 1.097822 1.776038 22 H 3.675176 2.403377 3.002964 1.097361 1.765603 23 H 2.504770 2.484050 3.069106 2.139067 2.457999 24 C 4.301534 4.795101 4.252067 3.075518 2.841946 25 C 5.298243 5.503803 4.745755 3.274703 2.901496 26 H 6.293701 6.528309 5.834368 4.215827 3.646141 27 H 5.373964 5.704850 4.624843 3.727354 3.621434 28 H 5.377443 5.223152 4.622084 2.692441 2.198770 29 H 4.590688 4.896344 4.744615 3.099495 2.596334 30 H 4.810273 5.599366 4.954794 4.144067 3.931387 21 22 23 24 25 21 H 0.000000 22 H 1.769811 0.000000 23 H 3.067520 2.513750 0.000000 24 C 3.308555 4.123742 2.920868 0.000000 25 C 3.097590 4.344733 4.002024 1.535648 0.000000 26 H 4.098790 5.248454 4.823689 2.169864 1.097127 27 H 3.268630 4.792038 4.572550 2.182645 1.097284 28 H 2.446893 3.667131 3.926167 2.212402 1.094239 29 H 3.627275 4.017653 2.657959 1.098752 2.175737 30 H 4.336536 5.182434 3.694038 1.098688 2.135511 26 27 28 29 30 26 H 0.000000 27 H 1.767270 0.000000 28 H 1.766937 1.768063 0.000000 29 H 2.537922 3.090064 2.539841 0.000000 30 H 2.399453 2.536157 3.075120 1.746644 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.836276 -0.205957 0.269636 2 6 0 0.684574 -0.151825 0.115147 3 6 0 1.290094 -0.200496 -1.147100 4 6 0 2.676091 -0.161493 -1.283121 5 6 0 3.490582 -0.073683 -0.155721 6 6 0 2.904734 -0.025885 1.107137 7 6 0 1.517530 -0.065251 1.236501 8 1 0 1.070629 -0.031044 2.228263 9 1 0 3.527366 0.040928 1.996236 10 1 0 4.572140 -0.044387 -0.261027 11 1 0 3.120409 -0.201499 -2.274983 12 1 0 0.672701 -0.268290 -2.040190 13 1 0 -1.041824 -0.198653 1.351684 14 6 0 -1.493843 1.062267 -0.347362 15 6 0 -1.034344 2.342501 0.374472 16 1 0 0.054033 2.450450 0.367789 17 1 0 -1.465567 3.230917 -0.103412 18 1 0 -1.365163 2.339371 1.422418 19 6 0 -3.029632 1.022488 -0.381233 20 1 0 -3.414727 0.246069 -1.050900 21 1 0 -3.447405 0.849537 0.619150 22 1 0 -3.419324 1.983904 -0.739030 23 1 0 -1.146381 1.130065 -1.389898 24 6 0 -1.363084 -1.560090 -0.272950 25 6 0 -2.613952 -2.126784 0.414366 26 1 0 -2.783956 -3.160045 0.087017 27 1 0 -2.486515 -2.146728 1.504042 28 1 0 -3.524620 -1.559732 0.198737 29 1 0 -1.519372 -1.501411 -1.358946 30 1 0 -0.557271 -2.294195 -0.135582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4924890 0.5790796 0.5082370 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 698.4509562840 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.55D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998327 -0.057156 -0.001637 -0.008609 Ang= -6.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.126502692 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0101 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 -0.002001865 -0.000212102 0.002974546 2 6 -0.001558175 0.001192655 -0.002662623 3 6 0.002423605 0.000981512 -0.000672703 4 6 0.002399568 0.000343300 0.000727058 5 6 -0.000457376 -0.000259299 0.002493589 6 6 -0.001858553 -0.000661241 0.001388745 7 6 -0.001620824 -0.000708798 -0.001903633 8 1 0.000099479 0.000262940 0.000138013 9 1 0.000154685 0.000067643 -0.000047941 10 1 -0.000014725 0.000065710 -0.000141322 11 1 -0.000200049 -0.000014558 -0.000054062 12 1 -0.000148985 -0.000243184 -0.000044438 13 1 0.000145196 0.001460916 -0.000813790 14 6 0.000483451 0.002340151 -0.000497375 15 6 -0.000087496 -0.000711053 -0.000305365 16 1 -0.000027199 -0.000296642 0.000319235 17 1 -0.000013860 -0.000514015 0.000270372 18 1 0.000306765 -0.000025454 0.000164286 19 6 0.000194320 0.000324262 -0.000528451 20 1 -0.000710019 -0.000150005 0.000340403 21 1 0.000321310 0.000429212 0.000015716 22 1 0.000129546 -0.000564652 -0.000167180 23 1 -0.000064191 -0.000284530 -0.000306479 24 6 0.001145279 -0.003847521 0.001208500 25 6 0.000771322 -0.000423398 -0.000830703 26 1 -0.000176904 0.000457759 -0.000414504 27 1 0.000089274 -0.000022055 0.000293267 28 1 -0.000369002 -0.000301482 0.000906864 29 1 0.000053545 0.000791655 -0.000749403 30 1 0.000591879 0.000522273 -0.001100622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003847521 RMS 0.001013413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003533811 RMS 0.000644103 Search for a local minimum. Step number 5 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.81D-03 DEPred=-1.95D-03 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 7.00D-01 DXNew= 1.4270D+00 2.0990D+00 Trust test= 9.28D-01 RLast= 7.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00187 0.00242 0.00266 0.00290 0.00380 Eigenvalues --- 0.00572 0.01828 0.02797 0.02821 0.02827 Eigenvalues --- 0.02846 0.02862 0.02863 0.02867 0.02872 Eigenvalues --- 0.03230 0.03239 0.03363 0.04557 0.04693 Eigenvalues --- 0.04969 0.05045 0.05218 0.05307 0.05497 Eigenvalues --- 0.05527 0.05565 0.05614 0.06231 0.08943 Eigenvalues --- 0.12249 0.15572 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16051 0.16094 Eigenvalues --- 0.16886 0.17706 0.17992 0.20635 0.22000 Eigenvalues --- 0.22001 0.23410 0.25037 0.27300 0.27907 Eigenvalues --- 0.28568 0.28845 0.29053 0.29949 0.31651 Eigenvalues --- 0.31856 0.31876 0.32019 0.32103 0.32137 Eigenvalues --- 0.32162 0.32185 0.32203 0.32209 0.32254 Eigenvalues --- 0.32433 0.32521 0.33163 0.33243 0.33253 Eigenvalues --- 0.33330 0.33520 0.50292 0.50520 0.54098 Eigenvalues --- 0.55981 0.56710 0.56969 1.23643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.75340091D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23308 -0.23308 Iteration 1 RMS(Cart)= 0.12219979 RMS(Int)= 0.00923067 Iteration 2 RMS(Cart)= 0.01158177 RMS(Int)= 0.00014720 Iteration 3 RMS(Cart)= 0.00012485 RMS(Int)= 0.00011730 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89059 -0.00080 -0.00002 -0.00412 -0.00414 2.88645 R2 2.08139 -0.00024 -0.00053 -0.00223 -0.00276 2.07862 R3 2.94062 0.00083 -0.00139 -0.00119 -0.00257 2.93805 R4 2.93096 0.00353 -0.00059 0.01252 0.01193 2.94290 R5 2.64716 0.00259 -0.00010 0.00719 0.00710 2.65426 R6 2.64477 0.00171 -0.00059 0.00457 0.00399 2.64876 R7 2.63277 0.00192 -0.00052 0.00492 0.00441 2.63717 R8 2.05571 -0.00016 0.00055 -0.00090 -0.00035 2.05535 R9 2.63353 0.00261 -0.00019 0.00686 0.00666 2.64020 R10 2.05521 -0.00020 0.00022 -0.00137 -0.00115 2.05406 R11 2.63229 0.00212 -0.00039 0.00553 0.00514 2.63744 R12 2.05426 -0.00014 0.00015 -0.00130 -0.00115 2.05312 R13 2.63386 0.00246 -0.00026 0.00638 0.00612 2.63998 R14 2.05506 -0.00017 0.00019 -0.00131 -0.00112 2.05393 R15 2.05666 -0.00020 0.00027 -0.00129 -0.00103 2.05563 R16 2.90992 -0.00099 0.00112 -0.00319 -0.00207 2.90785 R17 2.90390 0.00033 -0.00135 0.00087 -0.00048 2.90342 R18 2.08059 -0.00027 -0.00011 -0.00201 -0.00212 2.07848 R19 2.06686 0.00032 0.00008 0.00078 0.00086 2.06772 R20 2.07320 -0.00056 0.00014 -0.00262 -0.00248 2.07073 R21 2.07667 -0.00033 0.00039 -0.00144 -0.00105 2.07562 R22 2.06973 -0.00062 0.00034 -0.00077 -0.00043 2.06929 R23 2.07458 -0.00041 -0.00018 -0.00228 -0.00246 2.07213 R24 2.07371 -0.00049 0.00037 -0.00223 -0.00187 2.07184 R25 2.90195 0.00008 0.00029 -0.00021 0.00009 2.90204 R26 2.07634 0.00033 0.00023 0.00083 0.00107 2.07741 R27 2.07622 -0.00113 0.00086 -0.00440 -0.00354 2.07268 R28 2.07327 -0.00040 0.00033 -0.00198 -0.00164 2.07163 R29 2.07357 -0.00008 -0.00029 -0.00110 -0.00139 2.07218 R30 2.06781 -0.00093 -0.00019 -0.00253 -0.00272 2.06509 A1 1.85932 0.00004 0.00320 0.00351 0.00646 1.86578 A2 1.92971 -0.00045 0.00232 -0.00028 0.00216 1.93187 A3 1.91057 0.00087 0.00214 0.01376 0.01576 1.92633 A4 1.88101 -0.00037 0.00034 -0.00996 -0.00959 1.87142 A5 1.86093 0.00046 0.00108 0.01557 0.01627 1.87720 A6 2.01453 -0.00050 -0.00816 -0.02074 -0.02888 1.98565 A7 2.11713 -0.00031 -0.00117 -0.00262 -0.00385 2.11328 A8 2.10948 0.00004 0.00063 0.00057 0.00115 2.11063 A9 2.05652 0.00026 0.00053 0.00194 0.00245 2.05898 A10 2.11417 -0.00010 -0.00021 -0.00103 -0.00124 2.11293 A11 2.09048 -0.00008 -0.00079 -0.00173 -0.00255 2.08793 A12 2.07853 0.00018 0.00101 0.00278 0.00376 2.08230 A13 2.09926 -0.00008 -0.00020 -0.00034 -0.00054 2.09872 A14 2.08799 0.00009 0.00016 0.00038 0.00054 2.08852 A15 2.09594 -0.00001 0.00004 -0.00004 0.00000 2.09594 A16 2.08264 0.00003 0.00026 0.00057 0.00082 2.08346 A17 2.09997 -0.00002 -0.00015 -0.00033 -0.00048 2.09949 A18 2.10058 -0.00001 -0.00011 -0.00024 -0.00034 2.10024 A19 2.09644 0.00003 0.00006 0.00027 0.00032 2.09677 A20 2.09731 -0.00005 -0.00001 -0.00020 -0.00022 2.09710 A21 2.08943 0.00003 -0.00004 -0.00006 -0.00011 2.08932 A22 2.11733 -0.00014 -0.00043 -0.00140 -0.00182 2.11551 A23 2.08023 0.00010 -0.00009 -0.00003 -0.00013 2.08010 A24 2.08562 0.00004 0.00052 0.00144 0.00196 2.08757 A25 1.94510 -0.00144 0.00219 -0.01065 -0.00840 1.93669 A26 1.99322 0.00040 -0.00324 -0.00606 -0.00928 1.98393 A27 1.86740 0.00015 -0.00116 -0.00361 -0.00478 1.86262 A28 1.90719 0.00096 0.00158 0.01213 0.01366 1.92085 A29 1.87392 0.00032 0.00171 0.00477 0.00640 1.88032 A30 1.87143 -0.00036 -0.00094 0.00426 0.00319 1.87462 A31 1.95641 -0.00032 -0.00288 -0.00627 -0.00916 1.94725 A32 1.93026 0.00005 0.00146 0.00265 0.00412 1.93438 A33 1.93352 -0.00005 0.00107 -0.00062 0.00042 1.93394 A34 1.88446 0.00015 0.00107 0.00353 0.00462 1.88908 A35 1.88144 0.00008 -0.00058 -0.00163 -0.00224 1.87920 A36 1.87482 0.00012 -0.00007 0.00271 0.00262 1.87744 A37 1.96409 -0.00046 -0.00234 -0.00569 -0.00804 1.95605 A38 1.94370 0.00027 -0.00115 -0.00007 -0.00124 1.94245 A39 1.91710 0.00052 0.00194 0.00621 0.00815 1.92525 A40 1.88776 -0.00005 0.00047 -0.00193 -0.00150 1.88625 A41 1.87220 0.00003 0.00056 0.00254 0.00313 1.87532 A42 1.87549 -0.00032 0.00070 -0.00087 -0.00017 1.87532 A43 2.02894 -0.00032 -0.00675 -0.01627 -0.02338 2.00555 A44 1.92565 -0.00050 -0.00423 -0.01391 -0.01863 1.90702 A45 1.86555 0.00104 0.00908 0.02741 0.03677 1.90231 A46 1.92434 0.00018 0.00115 -0.00336 -0.00307 1.92127 A47 1.87014 -0.00041 0.00217 0.00702 0.00944 1.87957 A48 1.83753 0.00009 -0.00006 0.00297 0.00312 1.84066 A49 1.91795 0.00073 0.00374 0.01015 0.01391 1.93186 A50 1.93540 -0.00042 -0.00341 -0.00656 -0.01001 1.92539 A51 1.98064 -0.00041 -0.00047 -0.00631 -0.00686 1.97378 A52 1.87253 -0.00002 0.00010 0.00144 0.00160 1.87413 A53 1.87580 -0.00010 0.00090 0.00290 0.00379 1.87959 A54 1.87734 0.00024 -0.00075 -0.00117 -0.00205 1.87529 D1 3.09676 0.00048 0.01959 0.02778 0.04738 -3.13905 D2 -0.03353 0.00063 0.02324 0.03952 0.06274 0.02920 D3 -1.14724 -0.00018 0.02294 0.01779 0.04079 -1.10646 D4 2.00564 -0.00002 0.02660 0.02952 0.05615 2.06179 D5 1.09095 -0.00051 0.01568 0.00097 0.01663 1.10758 D6 -2.03934 -0.00035 0.01933 0.01270 0.03199 -2.00735 D7 -1.08461 0.00069 -0.01093 0.10460 0.09373 -0.99088 D8 3.02689 0.00026 -0.01232 0.10167 0.08939 3.11628 D9 0.95901 0.00038 -0.00838 0.10239 0.09405 1.05307 D10 0.94111 0.00028 -0.00571 0.10292 0.09711 1.03822 D11 -1.23058 -0.00015 -0.00710 0.09999 0.09277 -1.13781 D12 2.98473 -0.00003 -0.00316 0.10071 0.09743 3.08216 D13 3.01828 0.00028 -0.00935 0.10249 0.09321 3.11150 D14 0.84659 -0.00015 -0.01074 0.09956 0.08887 0.93547 D15 -1.22128 -0.00003 -0.00680 0.10028 0.09354 -1.12774 D16 2.59123 0.00020 -0.03943 -0.13471 -0.17427 2.41696 D17 -1.48463 -0.00026 -0.04765 -0.16514 -0.21241 -1.69704 D18 0.50453 0.00016 -0.04483 -0.15374 -0.19845 0.30607 D19 0.58646 -0.00052 -0.04473 -0.15382 -0.19894 0.38752 D20 2.79378 -0.00098 -0.05295 -0.18424 -0.23708 2.55670 D21 -1.50025 -0.00056 -0.05014 -0.17284 -0.22312 -1.72337 D22 -1.50177 -0.00007 -0.04083 -0.13962 -0.18068 -1.68245 D23 0.70555 -0.00053 -0.04904 -0.17005 -0.21882 0.48673 D24 2.69470 -0.00011 -0.04623 -0.15865 -0.20486 2.48985 D25 -3.13272 0.00019 0.00315 0.01211 0.01523 -3.11749 D26 0.01065 0.00002 0.00153 0.00387 0.00540 0.01605 D27 -0.00209 0.00004 -0.00040 0.00071 0.00030 -0.00179 D28 3.14128 -0.00013 -0.00202 -0.00753 -0.00953 3.13175 D29 3.13275 -0.00018 -0.00267 -0.01110 -0.01380 3.11894 D30 -0.00572 -0.00024 -0.00337 -0.01428 -0.01768 -0.02339 D31 0.00207 -0.00002 0.00085 0.00026 0.00113 0.00320 D32 -3.13640 -0.00008 0.00015 -0.00291 -0.00274 -3.13914 D33 0.00089 -0.00004 -0.00043 -0.00166 -0.00209 -0.00121 D34 3.14085 -0.00003 -0.00043 -0.00152 -0.00195 3.13889 D35 3.14071 0.00013 0.00117 0.00652 0.00770 -3.13477 D36 -0.00251 0.00013 0.00117 0.00666 0.00784 0.00533 D37 0.00041 0.00002 0.00080 0.00161 0.00242 0.00283 D38 3.14033 0.00005 0.00044 0.00225 0.00269 -3.14016 D39 -3.13954 0.00001 0.00081 0.00146 0.00228 -3.13726 D40 0.00038 0.00004 0.00045 0.00210 0.00255 0.00293 D41 -0.00044 -0.00001 -0.00035 -0.00065 -0.00100 -0.00144 D42 3.13971 0.00003 -0.00011 0.00116 0.00105 3.14076 D43 -3.14036 -0.00003 0.00001 -0.00128 -0.00127 3.14156 D44 -0.00021 0.00001 0.00026 0.00052 0.00078 0.00057 D45 -0.00083 0.00001 -0.00049 -0.00029 -0.00079 -0.00162 D46 3.13762 0.00007 0.00021 0.00289 0.00310 3.14072 D47 -3.14099 -0.00003 -0.00073 -0.00209 -0.00283 3.13937 D48 -0.00253 0.00003 -0.00003 0.00109 0.00106 -0.00147 D49 0.98727 -0.00031 0.00281 -0.03107 -0.02825 0.95902 D50 3.09127 -0.00030 0.00325 -0.02898 -0.02574 3.06553 D51 -1.11512 -0.00016 0.00477 -0.02430 -0.01953 -1.13466 D52 -3.07663 -0.00014 0.00138 -0.03761 -0.03625 -3.11288 D53 -0.97263 -0.00013 0.00183 -0.03552 -0.03374 -1.00637 D54 1.10416 0.00002 0.00334 -0.03084 -0.02753 1.07663 D55 -1.05239 0.00011 0.00200 -0.02371 -0.02167 -1.07406 D56 1.05160 0.00012 0.00245 -0.02162 -0.01915 1.03245 D57 3.12840 0.00026 0.00396 -0.01694 -0.01295 3.11545 D58 -1.15037 -0.00006 -0.01567 0.09563 0.07993 -1.07044 D59 0.97274 -0.00025 -0.01759 0.08900 0.07140 1.04414 D60 3.04833 -0.00015 -0.01619 0.09190 0.07570 3.12402 D61 2.94103 0.00079 -0.01742 0.10460 0.08719 3.02822 D62 -1.21904 0.00060 -0.01935 0.09797 0.07866 -1.14038 D63 0.85655 0.00070 -0.01795 0.10087 0.08295 0.93950 D64 0.91521 0.00011 -0.01975 0.09041 0.07064 0.98584 D65 3.03832 -0.00008 -0.02167 0.08378 0.06211 3.10042 D66 -1.16928 0.00002 -0.02027 0.08667 0.06640 -1.10287 D67 -2.95532 -0.00074 -0.00622 -0.09306 -0.09922 -3.05453 D68 -0.88801 -0.00057 -0.00581 -0.08893 -0.09474 -0.98276 D69 1.22727 -0.00085 -0.00970 -0.09978 -0.10941 1.11786 D70 1.11989 0.00006 0.00451 -0.05739 -0.05289 1.06700 D71 -3.09599 0.00023 0.00492 -0.05326 -0.04842 3.13877 D72 -0.98071 -0.00005 0.00103 -0.06411 -0.06308 -1.04379 D73 -0.87109 0.00009 0.00285 -0.06301 -0.06015 -0.93125 D74 1.19621 0.00026 0.00326 -0.05888 -0.05568 1.14053 D75 -2.97170 -0.00002 -0.00063 -0.06973 -0.07034 -3.04204 Item Value Threshold Converged? Maximum Force 0.003534 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.572044 0.001800 NO RMS Displacement 0.125653 0.001200 NO Predicted change in Energy=-7.145979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012228 0.096555 -0.117444 2 6 0 -0.040347 0.047439 1.408305 3 6 0 1.097545 0.327938 2.182485 4 6 0 1.056527 0.255134 3.575513 5 6 0 -0.127348 -0.099478 4.227178 6 6 0 -1.266106 -0.383110 3.471745 7 6 0 -1.218894 -0.310280 2.077427 8 1 0 -2.111319 -0.533915 1.497029 9 1 0 -2.193613 -0.661049 3.965526 10 1 0 -0.160442 -0.155088 5.311710 11 1 0 1.951376 0.474491 4.152238 12 1 0 2.028961 0.599287 1.690748 13 1 0 -0.994836 -0.156384 -0.480426 14 6 0 0.330980 1.536362 -0.609980 15 6 0 -0.699594 2.543608 -0.070372 16 1 0 -0.772592 2.499052 1.020473 17 1 0 -0.429986 3.566996 -0.354493 18 1 0 -1.697739 2.337834 -0.479988 19 6 0 0.435122 1.656639 -2.138144 20 1 0 1.239843 1.035953 -2.545878 21 1 0 -0.501922 1.362117 -2.625549 22 1 0 0.642824 2.694261 -2.424904 23 1 0 1.312150 1.804093 -0.191214 24 6 0 0.992734 -0.984295 -0.661137 25 6 0 0.500641 -1.736239 -1.906441 26 1 0 1.199301 -2.536576 -2.176843 27 1 0 -0.471912 -2.203022 -1.709784 28 1 0 0.383004 -1.089160 -2.779173 29 1 0 1.969014 -0.520400 -0.861576 30 1 0 1.177535 -1.726464 0.125016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527444 0.000000 3 C 2.553649 1.404576 0.000000 4 C 3.841047 2.437840 1.395533 0.000000 5 C 4.351281 2.824040 2.421532 1.397132 0.000000 6 C 3.840116 2.438369 2.784713 2.410964 1.395671 7 C 2.549242 1.401663 2.405046 2.782354 2.420194 8 H 2.741070 2.152851 3.392558 3.870135 3.402733 9 H 4.702163 3.417292 3.871569 3.399252 2.157145 10 H 5.437726 3.910501 3.407037 2.159555 1.086462 11 H 4.704606 3.417382 2.151844 1.086960 2.157811 12 H 2.754906 2.160173 1.087645 2.148583 3.401679 13 H 1.099960 2.126005 3.421070 4.563780 4.787203 14 C 1.554748 2.535399 3.137797 4.436927 5.126805 15 C 2.548917 2.975223 3.635143 4.649039 5.077628 16 H 2.771784 2.587857 3.092154 3.861228 4.177518 17 H 3.506524 3.955573 4.388747 5.350056 5.875911 18 H 2.842316 3.399781 4.352247 5.326417 5.528475 19 C 2.587650 3.923378 4.568597 5.915762 6.627039 20 H 2.878680 4.272190 4.783194 6.173712 7.002336 21 H 2.855975 4.267717 5.171558 6.489018 7.016868 22 H 3.531303 4.708065 5.199450 6.490416 7.255917 23 H 2.147307 2.733778 2.803486 4.080790 5.021745 24 C 1.557315 2.532651 3.133548 4.414687 5.092455 25 C 2.607334 3.802856 4.619138 5.858873 6.379235 26 H 3.547344 4.589896 5.217235 6.395595 6.979322 27 H 2.838661 3.869535 4.900889 6.026029 6.308022 28 H 2.937379 4.359593 5.209298 6.530145 7.094285 29 H 2.182516 3.084207 3.278024 4.595851 5.519721 30 H 2.177183 2.505354 2.908632 3.980867 4.601905 6 7 8 9 10 6 C 0.000000 7 C 1.397016 0.000000 8 H 2.153283 1.087795 0.000000 9 H 1.086894 2.153609 2.473138 0.000000 10 H 2.158694 3.406610 4.301305 2.490380 0.000000 11 H 3.398638 3.869278 4.957066 4.301772 2.490085 12 H 3.872276 3.394907 4.296928 4.959152 4.298132 13 H 3.967953 2.572256 2.302041 4.632304 5.851928 14 C 4.784928 3.610312 3.832800 5.668989 6.178100 15 C 4.629601 3.609348 3.731067 5.365668 6.044871 16 H 3.815645 3.034581 3.349356 4.547403 5.082707 17 H 5.562601 4.644338 4.803382 6.296769 6.784720 18 H 4.817264 3.712435 3.510924 5.385330 6.490125 19 C 6.206900 4.937163 4.949482 7.038232 7.690084 20 H 6.671230 5.406726 5.480864 7.554258 8.069763 21 H 6.388019 5.042713 4.814639 7.099105 8.088177 22 H 6.919876 5.724006 5.778233 7.755067 8.283672 23 H 4.984830 4.002935 4.476224 5.970409 6.024043 24 C 4.748104 3.584038 3.807317 5.627015 6.139406 25 C 5.820415 4.567424 4.455505 6.549430 7.418813 26 H 6.528567 5.376140 5.335559 7.263481 7.974887 27 H 5.548970 4.299236 3.969537 6.127893 7.320685 28 H 6.503233 5.172939 4.981550 7.232786 8.162733 29 H 5.409484 4.341042 4.712994 6.375590 6.540451 30 H 4.356211 3.400053 3.757812 5.220082 5.582222 11 12 13 14 15 11 H 0.000000 12 H 2.465873 0.000000 13 H 5.526278 3.798471 0.000000 14 C 5.141204 3.009086 2.154057 0.000000 15 C 5.398086 3.785095 2.746865 1.538767 0.000000 16 H 4.618095 3.450662 3.058338 2.191578 1.094192 17 H 5.961971 4.363110 3.768086 2.183533 1.095781 18 H 6.184304 4.650047 2.591369 2.185167 1.098372 19 C 6.577644 4.280038 2.842510 1.536424 2.519916 20 H 6.759163 4.331557 3.268264 2.196394 3.487488 21 H 7.262572 5.061393 2.674016 2.187831 2.822043 22 H 7.063886 4.821709 3.819568 2.175299 2.714517 23 H 4.587159 2.346733 3.041266 1.099882 2.146765 24 C 5.120120 3.018752 2.160677 2.606578 3.957156 25 C 6.610563 4.553044 2.601137 3.524133 4.809242 26 H 7.049072 5.047795 3.654775 4.449480 5.818187 27 H 6.885107 5.066648 2.444074 3.979598 5.026929 28 H 7.276623 5.053733 2.837737 3.406094 4.659037 29 H 5.111600 2.787768 3.010347 2.641350 4.139519 30 H 4.654196 2.930112 2.747892 3.450059 4.668544 16 17 18 19 20 16 H 0.000000 17 H 1.774377 0.000000 18 H 1.770105 1.770250 0.000000 19 C 3.484981 2.753051 2.786145 0.000000 20 H 4.348495 3.741214 3.819972 1.095023 0.000000 21 H 3.828754 3.166127 2.642997 1.096522 1.773831 22 H 3.729896 2.489817 3.063980 1.096372 1.766650 23 H 2.509442 2.483853 3.070457 2.140434 2.477844 24 C 4.251810 4.778328 4.278785 3.076852 2.773935 25 C 5.303360 5.603473 4.844142 3.401412 2.939447 26 H 6.282415 6.574887 5.918787 4.262455 3.591768 27 H 5.445568 5.927199 4.861525 3.987881 3.757675 28 H 5.352380 5.312233 4.621691 2.820115 2.303195 29 H 4.491725 4.766460 4.664782 2.953294 2.406408 30 H 4.739179 5.552907 5.015152 4.137446 3.842982 21 22 23 24 25 21 H 0.000000 22 H 1.767855 0.000000 23 H 3.067929 2.495950 0.000000 24 C 3.405667 4.094520 2.845692 0.000000 25 C 3.334975 4.462998 4.016778 1.535694 0.000000 26 H 4.277302 5.266200 4.774607 2.179361 1.096259 27 H 3.680998 5.073206 4.641757 2.174889 1.096549 28 H 2.610643 3.808844 3.991461 2.206546 1.092799 29 H 3.572254 3.812718 2.506815 1.099317 2.173965 30 H 4.463801 5.131356 3.547246 1.096815 2.141285 26 27 28 29 30 26 H 0.000000 27 H 1.767018 0.000000 28 H 1.767528 1.764982 0.000000 29 H 2.527321 3.083633 2.552664 0.000000 30 H 2.440351 2.512823 3.077621 1.747682 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.857197 -0.217912 0.230422 2 6 0 0.663051 -0.145468 0.101262 3 6 0 1.280019 -0.046278 -1.156651 4 6 0 2.669937 -0.008858 -1.275987 5 6 0 3.476020 -0.068538 -0.136406 6 6 0 2.877996 -0.169263 1.120622 7 6 0 1.486134 -0.208005 1.234083 8 1 0 1.029103 -0.287431 2.218009 9 1 0 3.492942 -0.217341 2.015534 10 1 0 4.558154 -0.038124 -0.228390 11 1 0 3.123479 0.065635 -2.260991 12 1 0 0.667303 -0.005281 -2.054353 13 1 0 -1.083940 -0.287098 1.304532 14 6 0 -1.516022 1.088261 -0.295985 15 6 0 -0.967003 2.319505 0.445919 16 1 0 0.124619 2.369250 0.389858 17 1 0 -1.374636 3.243935 0.021655 18 1 0 -1.245346 2.291219 1.508061 19 6 0 -3.050986 1.074697 -0.230429 20 1 0 -3.481999 0.276208 -0.843386 21 1 0 -3.404437 0.941768 0.799019 22 1 0 -3.455923 2.025377 -0.596850 23 1 0 -1.232695 1.181151 -1.354681 24 6 0 -1.397861 -1.511194 -0.448058 25 6 0 -2.505680 -2.235493 0.330713 26 1 0 -2.772265 -3.178076 -0.161478 27 1 0 -2.161945 -2.480255 1.342819 28 1 0 -3.418306 -1.642497 0.429101 29 1 0 -1.745466 -1.270279 -1.462764 30 1 0 -0.569090 -2.216888 -0.582727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4682683 0.5867573 0.5112350 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 698.7389622740 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.65D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999247 -0.038705 -0.002542 -0.000579 Ang= -4.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.127070227 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0102 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 -0.000706674 -0.000733959 0.002636448 2 6 -0.000062925 -0.001627938 -0.000209259 3 6 -0.000459787 -0.000730273 0.000497980 4 6 -0.000479548 0.000048903 -0.000700936 5 6 -0.000236627 -0.000068672 -0.000738314 6 6 0.000646866 0.000337751 -0.000122347 7 6 0.000957970 0.000381394 0.000049177 8 1 -0.000137821 -0.000050123 0.000036411 9 1 -0.000120429 -0.000097677 0.000134838 10 1 0.000003246 -0.000040321 0.000207609 11 1 0.000073395 0.000097337 0.000166742 12 1 -0.000037386 -0.000035270 0.000214446 13 1 -0.000435043 0.000182216 -0.000264915 14 6 -0.001118186 0.001893008 0.000268558 15 6 0.000370445 -0.000406332 -0.000559971 16 1 0.000048960 0.000967613 -0.000555876 17 1 0.000005835 0.000358176 -0.000208326 18 1 0.000055181 -0.000056806 -0.000117687 19 6 0.000913592 -0.000682045 0.000787546 20 1 -0.000356383 0.000208205 -0.000366324 21 1 -0.000643004 -0.000301411 -0.000233746 22 1 0.000055635 0.000077463 0.000064910 23 1 0.000468781 0.000645344 -0.000055211 24 6 0.001894511 -0.000716440 -0.001113934 25 6 -0.000048017 -0.000725322 0.001516524 26 1 0.000291962 0.000209926 -0.000234043 27 1 -0.000278880 -0.000445737 -0.000148715 28 1 -0.000066202 0.001365360 -0.000402997 29 1 0.000157733 -0.000636783 -0.000486421 30 1 -0.000757202 0.000582414 -0.000062168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636448 RMS 0.000647919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002792941 RMS 0.000649282 Search for a local minimum. Step number 6 out of a maximum of 169 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 5 6 DE= -5.68D-04 DEPred=-7.15D-04 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 7.67D-01 DXNew= 2.4000D+00 2.3022D+00 Trust test= 7.94D-01 RLast= 7.67D-01 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00148 0.00246 0.00269 0.00322 0.00401 Eigenvalues --- 0.00578 0.01832 0.02804 0.02821 0.02828 Eigenvalues --- 0.02846 0.02862 0.02864 0.02867 0.02872 Eigenvalues --- 0.03257 0.03376 0.03554 0.04629 0.04690 Eigenvalues --- 0.05056 0.05120 0.05266 0.05375 0.05468 Eigenvalues --- 0.05495 0.05556 0.05626 0.06122 0.08696 Eigenvalues --- 0.12342 0.15774 0.15943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16032 0.16050 0.16329 Eigenvalues --- 0.16983 0.17463 0.19611 0.20817 0.22000 Eigenvalues --- 0.22003 0.23424 0.25053 0.26581 0.28151 Eigenvalues --- 0.28606 0.28933 0.29133 0.29941 0.31685 Eigenvalues --- 0.31835 0.31869 0.32013 0.32102 0.32139 Eigenvalues --- 0.32164 0.32195 0.32203 0.32242 0.32332 Eigenvalues --- 0.32453 0.32662 0.33161 0.33243 0.33253 Eigenvalues --- 0.33328 0.33516 0.50322 0.50522 0.53710 Eigenvalues --- 0.55991 0.56694 0.56971 1.25630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.39318552D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78185 0.32376 -0.10561 Iteration 1 RMS(Cart)= 0.04607027 RMS(Int)= 0.00106041 Iteration 2 RMS(Cart)= 0.00129240 RMS(Int)= 0.00001753 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88645 -0.00041 0.00089 -0.00314 -0.00225 2.88420 R2 2.07862 0.00044 0.00036 0.00072 0.00108 2.07971 R3 2.93805 0.00275 -0.00007 0.00906 0.00900 2.94704 R4 2.94290 0.00135 -0.00287 0.01116 0.00829 2.95119 R5 2.65426 -0.00040 -0.00159 0.00183 0.00023 2.65450 R6 2.64876 -0.00076 -0.00114 0.00043 -0.00070 2.64806 R7 2.63717 -0.00068 -0.00120 0.00074 -0.00046 2.63671 R8 2.05535 -0.00014 0.00033 -0.00083 -0.00051 2.05484 R9 2.64020 -0.00051 -0.00154 0.00165 0.00011 2.64030 R10 2.05406 0.00017 0.00035 -0.00006 0.00029 2.05435 R11 2.63744 -0.00085 -0.00130 0.00068 -0.00062 2.63682 R12 2.05312 0.00021 0.00032 0.00013 0.00045 2.05356 R13 2.63998 -0.00038 -0.00145 0.00166 0.00021 2.64018 R14 2.05393 0.00019 0.00033 0.00003 0.00037 2.05430 R15 2.05563 0.00010 0.00034 -0.00025 0.00010 2.05573 R16 2.90785 -0.00025 0.00096 -0.00315 -0.00219 2.90566 R17 2.90342 -0.00031 -0.00051 0.00048 -0.00003 2.90339 R18 2.07848 0.00055 0.00041 0.00081 0.00123 2.07970 R19 2.06772 -0.00060 -0.00015 -0.00071 -0.00086 2.06687 R20 2.07073 0.00039 0.00060 -0.00009 0.00052 2.07124 R21 2.07562 0.00001 0.00041 -0.00066 -0.00026 2.07537 R22 2.06929 -0.00025 0.00025 -0.00136 -0.00111 2.06818 R23 2.07213 0.00074 0.00045 0.00114 0.00159 2.07372 R24 2.07184 0.00007 0.00057 -0.00082 -0.00024 2.07160 R25 2.90204 -0.00077 0.00011 -0.00216 -0.00205 2.90000 R26 2.07741 -0.00004 -0.00013 0.00049 0.00036 2.07777 R27 2.07268 -0.00057 0.00116 -0.00378 -0.00262 2.07006 R28 2.07163 0.00009 0.00051 -0.00058 -0.00007 2.07156 R29 2.07218 0.00040 0.00017 0.00101 0.00118 2.07336 R30 2.06509 0.00114 0.00051 0.00155 0.00206 2.06715 A1 1.86578 -0.00049 0.00004 -0.00303 -0.00294 1.86284 A2 1.93187 0.00278 0.00058 0.01271 0.01328 1.94515 A3 1.92633 -0.00069 -0.00247 0.00416 0.00167 1.92800 A4 1.87142 -0.00058 0.00224 -0.01238 -0.01017 1.86125 A5 1.87720 0.00068 -0.00306 0.00255 -0.00056 1.87664 A6 1.98565 -0.00171 0.00260 -0.00485 -0.00233 1.98332 A7 2.11328 0.00060 0.00031 0.00157 0.00188 2.11516 A8 2.11063 -0.00031 0.00003 -0.00121 -0.00118 2.10945 A9 2.05898 -0.00029 -0.00029 -0.00042 -0.00071 2.05826 A10 2.11293 0.00012 0.00018 0.00012 0.00029 2.11322 A11 2.08793 0.00012 0.00020 0.00052 0.00072 2.08865 A12 2.08230 -0.00023 -0.00036 -0.00064 -0.00100 2.08130 A13 2.09872 0.00006 0.00003 0.00016 0.00018 2.09890 A14 2.08852 0.00006 -0.00004 0.00048 0.00044 2.08896 A15 2.09594 -0.00012 0.00002 -0.00064 -0.00062 2.09532 A16 2.08346 -0.00009 -0.00006 -0.00026 -0.00032 2.08313 A17 2.09949 0.00004 0.00003 0.00011 0.00014 2.09963 A18 2.10024 0.00005 0.00003 0.00015 0.00018 2.10042 A19 2.09677 -0.00001 -0.00005 0.00000 -0.00005 2.09672 A20 2.09710 -0.00006 0.00004 -0.00041 -0.00037 2.09673 A21 2.08932 0.00007 0.00000 0.00041 0.00041 2.08973 A22 2.11551 0.00022 0.00020 0.00040 0.00060 2.11612 A23 2.08010 0.00000 -0.00001 0.00042 0.00041 2.08051 A24 2.08757 -0.00022 -0.00019 -0.00083 -0.00102 2.08656 A25 1.93669 0.00279 0.00283 0.00532 0.00809 1.94479 A26 1.98393 -0.00194 0.00056 -0.00855 -0.00799 1.97595 A27 1.86262 0.00013 0.00052 0.00683 0.00730 1.86992 A28 1.92085 -0.00118 -0.00226 -0.00498 -0.00721 1.91364 A29 1.88032 -0.00044 -0.00062 0.00212 0.00146 1.88178 A30 1.87462 0.00067 -0.00112 0.00002 -0.00109 1.87353 A31 1.94725 0.00107 0.00069 0.00515 0.00584 1.95310 A32 1.93438 -0.00021 -0.00023 -0.00191 -0.00214 1.93224 A33 1.93394 -0.00031 0.00039 -0.00210 -0.00171 1.93223 A34 1.88908 -0.00052 -0.00052 -0.00225 -0.00277 1.88632 A35 1.87920 -0.00010 0.00023 0.00143 0.00165 1.88085 A36 1.87744 0.00002 -0.00060 -0.00043 -0.00105 1.87640 A37 1.95605 0.00076 0.00069 0.00315 0.00384 1.95989 A38 1.94245 -0.00029 -0.00025 -0.00052 -0.00077 1.94168 A39 1.92525 -0.00019 -0.00090 0.00036 -0.00054 1.92470 A40 1.88625 -0.00026 0.00054 -0.00176 -0.00123 1.88502 A41 1.87532 -0.00020 -0.00043 -0.00030 -0.00073 1.87460 A42 1.87532 0.00015 0.00035 -0.00111 -0.00076 1.87456 A43 2.00555 -0.00088 0.00204 -0.00393 -0.00190 2.00365 A44 1.90702 0.00087 0.00215 0.00217 0.00429 1.91131 A45 1.90231 -0.00020 -0.00391 0.00260 -0.00127 1.90104 A46 1.92127 -0.00041 0.00119 -0.00512 -0.00401 1.91726 A47 1.87957 0.00069 -0.00108 0.00178 0.00074 1.88031 A48 1.84066 0.00000 -0.00071 0.00319 0.00249 1.84315 A49 1.93186 0.00009 -0.00134 0.00235 0.00100 1.93286 A50 1.92539 0.00072 0.00064 0.00391 0.00455 1.92994 A51 1.97378 -0.00135 0.00128 -0.00946 -0.00819 1.96560 A52 1.87413 -0.00011 -0.00030 0.00202 0.00171 1.87585 A53 1.87959 0.00043 -0.00042 0.00007 -0.00037 1.87922 A54 1.87529 0.00027 0.00011 0.00153 0.00164 1.87693 D1 -3.13905 -0.00025 -0.00146 -0.02434 -0.02580 3.11834 D2 0.02920 -0.00025 -0.00315 -0.02184 -0.02500 0.00420 D3 -1.10646 0.00025 0.00150 -0.03413 -0.03264 -1.13910 D4 2.06179 0.00025 -0.00020 -0.03163 -0.03184 2.02995 D5 1.10758 -0.00042 0.00348 -0.02784 -0.02435 1.08324 D6 -2.00735 -0.00042 0.00178 -0.02534 -0.02355 -2.03090 D7 -0.99088 -0.00104 -0.02540 -0.00878 -0.03420 -1.02507 D8 3.11628 -0.00021 -0.02508 0.00019 -0.02487 3.09141 D9 1.05307 0.00000 -0.02432 0.00059 -0.02369 1.02938 D10 1.03822 -0.00047 -0.02377 -0.01275 -0.03657 1.00165 D11 -1.13781 0.00036 -0.02345 -0.00378 -0.02724 -1.16505 D12 3.08216 0.00056 -0.02268 -0.00338 -0.02607 3.05610 D13 3.11150 -0.00103 -0.02457 -0.02080 -0.04539 3.06611 D14 0.93547 -0.00020 -0.02425 -0.01183 -0.03606 0.89941 D15 -1.12774 0.00001 -0.02349 -0.01143 -0.03489 -1.16263 D16 2.41696 -0.00049 0.02015 -0.07499 -0.05487 2.36209 D17 -1.69704 -0.00099 0.02475 -0.08296 -0.05819 -1.75522 D18 0.30607 -0.00063 0.02298 -0.07657 -0.05359 0.25248 D19 0.38752 0.00007 0.02313 -0.07506 -0.05194 0.33557 D20 2.55670 -0.00043 0.02773 -0.08302 -0.05526 2.50145 D21 -1.72337 -0.00007 0.02596 -0.07664 -0.05066 -1.77403 D22 -1.68245 0.00135 0.02092 -0.05843 -0.03755 -1.72000 D23 0.48673 0.00085 0.02551 -0.06639 -0.04086 0.44587 D24 2.48985 0.00121 0.02374 -0.06001 -0.03627 2.45358 D25 -3.11749 -0.00012 -0.00190 -0.00003 -0.00193 -3.11942 D26 0.01605 -0.00001 -0.00049 0.00014 -0.00035 0.01570 D27 -0.00179 -0.00012 -0.00025 -0.00247 -0.00272 -0.00451 D28 3.13175 -0.00001 0.00116 -0.00230 -0.00113 3.13062 D29 3.11894 0.00007 0.00180 -0.00142 0.00037 3.11932 D30 -0.02339 0.00006 0.00233 -0.00293 -0.00060 -0.02399 D31 0.00320 0.00006 0.00014 0.00097 0.00111 0.00431 D32 -3.13914 0.00004 0.00067 -0.00053 0.00014 -3.13900 D33 -0.00121 0.00011 0.00026 0.00256 0.00283 0.00162 D34 3.13889 0.00010 0.00023 0.00232 0.00255 3.14144 D35 -3.13477 0.00000 -0.00115 0.00239 0.00124 -3.13353 D36 0.00533 -0.00001 -0.00118 0.00214 0.00096 0.00629 D37 0.00283 -0.00005 -0.00016 -0.00108 -0.00124 0.00159 D38 -3.14016 -0.00005 -0.00039 -0.00057 -0.00095 -3.14112 D39 -3.13726 -0.00003 -0.00013 -0.00083 -0.00096 -3.13822 D40 0.00293 -0.00004 -0.00035 -0.00032 -0.00067 0.00225 D41 -0.00144 -0.00001 0.00006 -0.00041 -0.00035 -0.00179 D42 3.14076 -0.00003 -0.00028 -0.00008 -0.00036 3.14040 D43 3.14156 -0.00001 0.00028 -0.00092 -0.00064 3.14092 D44 0.00057 -0.00002 -0.00005 -0.00059 -0.00064 -0.00008 D45 -0.00162 0.00001 -0.00005 0.00045 0.00040 -0.00122 D46 3.14072 0.00002 -0.00058 0.00196 0.00138 -3.14109 D47 3.13937 0.00002 0.00028 0.00012 0.00041 3.13978 D48 -0.00147 0.00004 -0.00025 0.00163 0.00139 -0.00009 D49 0.95902 0.00123 0.00743 0.04042 0.04786 1.00688 D50 3.06553 0.00116 0.00709 0.03974 0.04683 3.11236 D51 -1.13466 0.00085 0.00642 0.03660 0.04302 -1.09163 D52 -3.11288 -0.00010 0.00853 0.02950 0.03803 -3.07485 D53 -1.00637 -0.00018 0.00819 0.02882 0.03700 -0.96937 D54 1.07663 -0.00049 0.00752 0.02568 0.03319 1.10982 D55 -1.07406 -0.00020 0.00563 0.02803 0.03367 -1.04039 D56 1.03245 -0.00027 0.00529 0.02735 0.03263 1.06508 D57 3.11545 -0.00058 0.00462 0.02421 0.02883 -3.13891 D58 -1.07044 0.00067 -0.02454 0.03058 0.00605 -1.06439 D59 1.04414 0.00066 -0.02355 0.03014 0.00661 1.05075 D60 3.12402 0.00054 -0.02385 0.02865 0.00481 3.12884 D61 3.02822 -0.00064 -0.02692 0.03391 0.00697 3.03520 D62 -1.14038 -0.00065 -0.02593 0.03348 0.00753 -1.13285 D63 0.93950 -0.00077 -0.02623 0.03198 0.00573 0.94524 D64 0.98584 0.00014 -0.02436 0.03405 0.00970 0.99555 D65 3.10042 0.00013 -0.02337 0.03362 0.01026 3.11069 D66 -1.10287 0.00001 -0.02367 0.03212 0.00846 -1.09441 D67 -3.05453 -0.00024 0.01882 -0.07050 -0.05167 -3.10620 D68 -0.98276 0.00014 0.01804 -0.06404 -0.04601 -1.02876 D69 1.11786 0.00008 0.01947 -0.06571 -0.04625 1.07161 D70 1.06700 -0.00042 0.01358 -0.06633 -0.05274 1.01426 D71 3.13877 -0.00004 0.01279 -0.05987 -0.04707 3.09170 D72 -1.04379 -0.00009 0.01423 -0.06154 -0.04732 -1.09111 D73 -0.93125 -0.00058 0.01441 -0.06843 -0.05401 -0.98526 D74 1.14053 -0.00020 0.01362 -0.06197 -0.04835 1.09218 D75 -3.04204 -0.00025 0.01506 -0.06364 -0.04859 -3.09063 Item Value Threshold Converged? Maximum Force 0.002793 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.206286 0.001800 NO RMS Displacement 0.046105 0.001200 NO Predicted change in Energy=-2.445216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022271 0.114341 -0.108485 2 6 0 -0.030756 0.047508 1.415382 3 6 0 1.112454 0.291070 2.194440 4 6 0 1.067622 0.203640 3.586266 5 6 0 -0.124692 -0.132275 4.232550 6 6 0 -1.268152 -0.380951 3.472521 7 6 0 -1.217328 -0.291671 2.079179 8 1 0 -2.114596 -0.487034 1.495951 9 1 0 -2.202276 -0.644397 3.962180 10 1 0 -0.160488 -0.200131 5.316538 11 1 0 1.966067 0.396627 4.167101 12 1 0 2.050895 0.546341 1.708074 13 1 0 -0.985624 -0.137107 -0.471935 14 6 0 0.328423 1.560453 -0.605575 15 6 0 -0.730365 2.560133 -0.111769 16 1 0 -0.806984 2.567643 0.979256 17 1 0 -0.487930 3.576520 -0.442702 18 1 0 -1.720226 2.308478 -0.515464 19 6 0 0.460570 1.660504 -2.133016 20 1 0 1.277749 1.044053 -2.520303 21 1 0 -0.465262 1.349813 -2.633528 22 1 0 0.662091 2.696365 -2.429882 23 1 0 1.296644 1.854059 -0.172550 24 6 0 1.006037 -0.961604 -0.668357 25 6 0 0.479942 -1.748373 -1.876352 26 1 0 1.205738 -2.507013 -2.191609 27 1 0 -0.451443 -2.269233 -1.621376 28 1 0 0.273842 -1.107451 -2.738522 29 1 0 1.964819 -0.486434 -0.921085 30 1 0 1.234091 -1.681572 0.125120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526254 0.000000 3 C 2.554055 1.404700 0.000000 4 C 3.840823 2.437939 1.395289 0.000000 5 C 4.350518 2.824461 2.421496 1.397188 0.000000 6 C 3.838504 2.438554 2.784311 2.410503 1.395344 7 C 2.547023 1.401293 2.404320 2.781661 2.419973 8 H 2.738991 2.152816 3.392224 3.869491 3.402139 9 H 4.700491 3.417662 3.871361 3.398928 2.156786 10 H 5.437203 3.911160 3.407221 2.159890 1.086700 11 H 4.705175 3.417769 2.152020 1.087114 2.157613 12 H 2.757141 2.160503 1.087377 2.147528 3.400982 13 H 1.100533 2.123163 3.419769 4.560803 4.782615 14 C 1.559508 2.549956 3.172715 4.467537 5.145686 15 C 2.558979 3.022405 3.723336 4.739334 5.146748 16 H 2.808831 2.672791 3.216162 3.987375 4.282406 17 H 3.515493 4.014401 4.506654 5.479840 5.978720 18 H 2.831283 3.419717 4.408809 5.387637 5.571952 19 C 2.584850 3.928650 4.585541 5.933056 6.639053 20 H 2.873579 4.265549 4.777354 6.167709 6.996543 21 H 2.853054 4.275332 5.188391 6.507633 7.032468 22 H 3.530595 4.720438 5.231886 6.524735 7.280675 23 H 2.157487 2.747207 2.842447 4.111573 5.036926 24 C 1.561701 2.536772 3.126680 4.411735 5.097570 25 C 2.608547 3.784378 4.596820 5.830602 6.347917 26 H 3.551267 4.589650 5.203403 6.383616 6.977052 27 H 2.862633 3.842677 4.854007 5.961728 6.240337 28 H 2.910868 4.322225 5.195503 6.507840 7.050223 29 H 2.189690 3.118733 3.322279 4.647298 5.572382 30 H 2.179078 2.500866 2.861503 3.944777 4.595388 6 7 8 9 10 6 C 0.000000 7 C 1.397125 0.000000 8 H 2.152801 1.087847 0.000000 9 H 1.087087 2.154120 2.472799 0.000000 10 H 2.158707 3.406727 4.300900 2.490093 0.000000 11 H 3.398123 3.868744 4.956583 4.301257 2.489891 12 H 3.871591 3.394299 4.296997 4.958661 4.297494 13 H 3.962073 2.566273 2.295562 4.625901 5.847328 14 C 4.790508 3.609377 3.817978 5.668349 6.197589 15 C 4.667583 3.629073 3.712962 5.388191 6.116399 16 H 3.888863 3.090936 3.362718 4.600204 5.185609 17 H 5.621326 4.674913 4.787159 6.337043 6.894865 18 H 4.831297 3.707540 3.466440 5.385271 6.537443 19 C 6.211125 4.936488 4.940932 7.039513 7.703476 20 H 6.665298 5.400444 5.475631 7.548777 8.064279 21 H 6.397188 5.046749 4.811123 7.106156 8.105478 22 H 6.930662 5.726448 5.766818 7.760396 8.311038 23 H 4.985980 3.999312 4.461073 5.964958 6.039290 24 C 4.759828 3.597376 3.827244 5.642319 6.144883 25 C 5.791038 4.544110 4.437909 6.519319 7.385451 26 H 6.536256 5.386893 5.357522 7.276883 7.972488 27 H 5.493670 4.265142 3.957277 6.073023 7.245723 28 H 6.440699 5.108750 4.901053 7.158560 8.117627 29 H 5.455915 4.377851 4.741698 6.421520 6.595972 30 H 4.376977 3.429231 3.810486 5.254273 5.575871 11 12 13 14 15 11 H 0.000000 12 H 2.465041 0.000000 13 H 5.524311 3.799998 0.000000 14 C 5.178301 3.057499 2.150880 0.000000 15 C 5.500931 3.886206 2.733126 1.537608 0.000000 16 H 4.750314 3.575515 3.074661 2.194372 1.093738 17 H 6.114255 4.500384 3.746943 2.181167 1.096054 18 H 6.258623 4.719174 2.553903 2.182802 1.098237 19 C 6.599651 4.304006 2.842898 1.536409 2.512588 20 H 6.753838 4.327198 3.273195 2.198653 3.483110 21 H 7.284812 5.081940 2.674732 2.187899 2.809702 22 H 7.106993 4.865599 3.817995 2.174794 2.707608 23 H 4.626533 2.411590 3.043537 1.100530 2.147325 24 C 5.113522 3.002174 2.164506 2.612254 3.965793 25 C 6.582775 4.536708 2.591611 3.547698 4.810595 26 H 7.031531 5.024419 3.657294 4.453029 5.809493 27 H 6.815984 5.027364 2.480429 4.038135 5.067494 28 H 7.267290 5.066079 2.768616 3.416160 4.621627 29 H 5.164247 2.826042 3.004809 2.639523 4.147359 30 H 4.603511 2.852457 2.769293 3.444542 4.680520 16 17 18 19 20 16 H 0.000000 17 H 1.772454 0.000000 18 H 1.770697 1.769683 0.000000 19 C 3.480780 2.725424 2.791454 0.000000 20 H 4.349063 3.721215 3.821780 1.094433 0.000000 21 H 3.827805 3.123853 2.642001 1.097363 1.773244 22 H 3.714427 2.458883 3.080728 1.096243 1.765601 23 H 2.502221 2.494908 3.070113 2.140073 2.483629 24 C 4.296191 4.783036 4.260202 3.052575 2.743391 25 C 5.332792 5.598805 4.811527 3.418580 2.974695 26 H 6.313285 6.552600 5.878749 4.234018 3.566973 27 H 5.503187 5.963509 4.877324 4.066495 3.843962 28 H 5.338199 5.271686 4.537275 2.839556 2.384202 29 H 4.541098 4.769951 4.642803 2.888059 2.317748 30 H 4.790758 5.561953 5.005880 4.106944 3.798579 21 22 23 24 25 21 H 0.000000 22 H 1.767937 0.000000 23 H 3.068386 2.491523 0.000000 24 C 3.371834 4.074557 2.873714 0.000000 25 C 3.326482 4.482775 4.067857 1.534612 0.000000 26 H 4.226422 5.237125 4.806643 2.179098 1.096222 27 H 3.757943 5.152748 4.707063 2.177702 1.097172 28 H 2.568160 3.836016 4.049799 2.200673 1.093889 29 H 3.494218 3.755500 2.546501 1.099510 2.170227 30 H 4.437030 5.101133 3.548691 1.095431 2.139882 26 27 28 29 30 26 H 0.000000 27 H 1.768602 0.000000 28 H 1.768140 1.767425 0.000000 29 H 2.504631 3.083359 2.558933 0.000000 30 H 2.459551 2.497322 3.074433 1.748389 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.850336 -0.207496 0.221900 2 6 0 0.668911 -0.134009 0.095646 3 6 0 1.293012 -0.088539 -1.161976 4 6 0 2.683106 -0.047851 -1.275171 5 6 0 3.483216 -0.053676 -0.129779 6 6 0 2.878509 -0.102476 1.126777 7 6 0 1.486087 -0.142834 1.233964 8 1 0 1.024614 -0.180256 2.218370 9 1 0 3.488903 -0.108689 2.026299 10 1 0 4.565922 -0.021560 -0.217136 11 1 0 3.142350 -0.013199 -2.259911 12 1 0 0.686308 -0.090958 -2.064358 13 1 0 -1.076880 -0.256387 1.297753 14 6 0 -1.530844 1.087083 -0.319434 15 6 0 -1.040510 2.335743 0.432004 16 1 0 0.045238 2.450763 0.367306 17 1 0 -1.503419 3.241060 0.022796 18 1 0 -1.308703 2.279275 1.495492 19 6 0 -3.065509 1.027859 -0.276458 20 1 0 -3.466894 0.214252 -0.888600 21 1 0 -3.429697 0.891698 0.749716 22 1 0 -3.492576 1.964069 -0.654444 23 1 0 -1.235950 1.191566 -1.374558 24 6 0 -1.389848 -1.518920 -0.432319 25 6 0 -2.443535 -2.265572 0.396710 26 1 0 -2.748709 -3.190838 -0.105737 27 1 0 -2.037465 -2.541861 1.377811 28 1 0 -3.343900 -1.668644 0.568793 29 1 0 -1.791599 -1.292943 -1.430544 30 1 0 -0.551100 -2.203225 -0.600234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4570445 0.5850996 0.5098492 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 697.8171392636 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.65D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.011348 0.000352 -0.006041 Ang= 1.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.127268596 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0102 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 -0.000558008 -0.000519846 0.000621419 2 6 -0.000000221 -0.000257437 -0.000317893 3 6 -0.000576501 -0.000123402 0.000413770 4 6 -0.000380247 0.000000380 -0.000427963 5 6 -0.000132627 0.000005300 -0.000564707 6 6 0.000440411 0.000262963 -0.000112548 7 6 0.000434216 0.000523561 0.000299850 8 1 -0.000061197 -0.000080100 0.000012078 9 1 -0.000039419 -0.000074147 0.000012212 10 1 0.000018953 -0.000039411 0.000044968 11 1 0.000039814 0.000032440 0.000047962 12 1 0.000108718 0.000072935 -0.000110976 13 1 0.000059851 -0.000148241 -0.000323298 14 6 -0.000120679 0.000304675 0.000107688 15 6 0.000276130 -0.000653492 0.000039329 16 1 -0.000067389 0.000067400 0.000218957 17 1 0.000060657 0.000203667 0.000004205 18 1 -0.000079641 0.000075412 -0.000029671 19 6 0.000116279 -0.000590214 0.000101971 20 1 -0.000106730 -0.000162960 -0.000414306 21 1 -0.000251646 -0.000074026 -0.000009527 22 1 0.000067284 0.000135955 0.000026333 23 1 0.000198132 -0.000006785 0.000163072 24 6 0.001231548 0.000512680 -0.000402941 25 6 -0.000324439 0.000133579 0.000624071 26 1 0.000152668 0.000017086 -0.000114144 27 1 0.000077980 0.000032528 -0.000116503 28 1 -0.000148442 0.000735254 -0.000291126 29 1 -0.000233020 -0.000527724 0.000004950 30 1 -0.000202434 0.000141968 0.000492769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231548 RMS 0.000309259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550974 RMS 0.000299733 Search for a local minimum. Step number 7 out of a maximum of 169 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 6 7 DE= -1.98D-04 DEPred=-2.45D-04 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 3.8719D+00 8.0910D-01 Trust test= 8.11D-01 RLast= 2.70D-01 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00157 0.00241 0.00268 0.00342 0.00474 Eigenvalues --- 0.00576 0.01838 0.02799 0.02822 0.02827 Eigenvalues --- 0.02843 0.02862 0.02862 0.02867 0.02872 Eigenvalues --- 0.03243 0.03372 0.03527 0.04653 0.04689 Eigenvalues --- 0.05058 0.05147 0.05265 0.05337 0.05472 Eigenvalues --- 0.05493 0.05518 0.05640 0.06138 0.08689 Eigenvalues --- 0.12054 0.15678 0.15805 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16057 0.16129 Eigenvalues --- 0.16978 0.17524 0.19619 0.21697 0.22000 Eigenvalues --- 0.22010 0.23415 0.25080 0.26308 0.28104 Eigenvalues --- 0.28580 0.28837 0.29161 0.30344 0.31643 Eigenvalues --- 0.31825 0.31872 0.32005 0.32101 0.32130 Eigenvalues --- 0.32149 0.32171 0.32203 0.32255 0.32302 Eigenvalues --- 0.32424 0.32760 0.33162 0.33243 0.33253 Eigenvalues --- 0.33329 0.33543 0.50320 0.50525 0.53713 Eigenvalues --- 0.55988 0.56695 0.56959 1.22925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.72002248D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83305 0.12407 -0.05956 0.10245 Iteration 1 RMS(Cart)= 0.03706696 RMS(Int)= 0.00042092 Iteration 2 RMS(Cart)= 0.00067077 RMS(Int)= 0.00003484 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88420 -0.00071 0.00056 -0.00188 -0.00131 2.88289 R2 2.07971 0.00009 0.00017 0.00035 0.00052 2.08023 R3 2.94704 -0.00071 -0.00078 0.00338 0.00260 2.94964 R4 2.95119 -0.00044 -0.00164 0.00228 0.00065 2.95183 R5 2.65450 -0.00051 -0.00030 0.00007 -0.00023 2.65426 R6 2.64806 -0.00045 0.00020 -0.00022 -0.00002 2.64804 R7 2.63671 -0.00058 0.00012 -0.00029 -0.00018 2.63654 R8 2.05484 0.00016 -0.00014 0.00048 0.00034 2.05518 R9 2.64030 -0.00040 -0.00022 0.00021 -0.00001 2.64029 R10 2.05435 0.00007 -0.00010 0.00032 0.00022 2.05457 R11 2.63682 -0.00057 0.00005 -0.00030 -0.00025 2.63657 R12 2.05356 0.00005 -0.00009 0.00030 0.00021 2.05377 R13 2.64018 -0.00043 -0.00018 0.00022 0.00004 2.64022 R14 2.05430 0.00006 -0.00010 0.00030 0.00020 2.05450 R15 2.05573 0.00006 -0.00009 0.00027 0.00018 2.05592 R16 2.90566 -0.00025 -0.00004 -0.00051 -0.00055 2.90511 R17 2.90339 0.00023 0.00062 -0.00083 -0.00021 2.90318 R18 2.07970 0.00023 -0.00007 0.00103 0.00097 2.08067 R19 2.06687 0.00022 0.00007 -0.00036 -0.00028 2.06658 R20 2.07124 0.00020 -0.00004 0.00067 0.00063 2.07187 R21 2.07537 0.00007 -0.00009 0.00017 0.00008 2.07545 R22 2.06818 0.00016 0.00006 -0.00143 -0.00138 2.06680 R23 2.07372 0.00024 -0.00008 0.00101 0.00093 2.07465 R24 2.07160 0.00013 -0.00004 0.00036 0.00032 2.07192 R25 2.90000 -0.00047 0.00021 -0.00152 -0.00131 2.89868 R26 2.07777 -0.00043 -0.00021 -0.00121 -0.00141 2.07636 R27 2.07006 0.00022 0.00021 0.00015 0.00036 2.07043 R28 2.07156 0.00012 -0.00006 0.00036 0.00030 2.07186 R29 2.07336 -0.00011 -0.00001 -0.00032 -0.00033 2.07303 R30 2.06715 0.00069 -0.00014 0.00115 0.00101 2.06816 A1 1.86284 -0.00007 -0.00119 0.00402 0.00285 1.86569 A2 1.94515 -0.00011 -0.00333 0.00320 -0.00018 1.94498 A3 1.92800 0.00081 -0.00190 0.00140 -0.00051 1.92749 A4 1.86125 0.00018 0.00196 -0.00426 -0.00226 1.85899 A5 1.87664 0.00006 -0.00108 -0.00233 -0.00327 1.87337 A6 1.98332 -0.00085 0.00521 -0.00206 0.00318 1.98650 A7 2.11516 -0.00015 0.00037 -0.00039 -0.00003 2.11513 A8 2.10945 0.00021 -0.00013 0.00088 0.00075 2.11020 A9 2.05826 -0.00005 -0.00022 -0.00033 -0.00055 2.05771 A10 2.11322 0.00004 0.00010 0.00026 0.00036 2.11359 A11 2.08865 -0.00007 0.00034 -0.00049 -0.00014 2.08850 A12 2.08130 0.00003 -0.00044 0.00023 -0.00021 2.08109 A13 2.09890 0.00000 0.00008 -0.00006 0.00002 2.09892 A14 2.08896 0.00001 -0.00017 0.00033 0.00017 2.08913 A15 2.09532 -0.00001 0.00008 -0.00027 -0.00019 2.09513 A16 2.08313 0.00001 -0.00010 -0.00003 -0.00013 2.08301 A17 2.09963 -0.00002 0.00006 -0.00008 -0.00001 2.09962 A18 2.10042 0.00001 0.00003 0.00011 0.00014 2.10056 A19 2.09672 -0.00003 -0.00003 -0.00008 -0.00011 2.09661 A20 2.09673 0.00002 0.00008 -0.00005 0.00003 2.09676 A21 2.08973 0.00000 -0.00005 0.00013 0.00009 2.08982 A22 2.11612 0.00003 0.00017 0.00024 0.00041 2.11653 A23 2.08051 0.00004 -0.00002 0.00034 0.00032 2.08083 A24 2.08656 -0.00007 -0.00014 -0.00058 -0.00073 2.08583 A25 1.94479 0.00014 -0.00195 0.00383 0.00187 1.94665 A26 1.97595 -0.00065 0.00316 -0.00405 -0.00089 1.97506 A27 1.86992 0.00010 -0.00051 0.00248 0.00200 1.87192 A28 1.91364 0.00034 -0.00008 -0.00469 -0.00478 1.90886 A29 1.88178 -0.00019 -0.00127 0.00180 0.00054 1.88232 A30 1.87353 0.00028 0.00046 0.00102 0.00151 1.87504 A31 1.95310 0.00010 0.00068 0.00201 0.00269 1.95579 A32 1.93224 -0.00001 -0.00046 -0.00063 -0.00109 1.93115 A33 1.93223 0.00009 -0.00020 0.00091 0.00072 1.93294 A34 1.88632 -0.00008 -0.00021 -0.00166 -0.00187 1.88445 A35 1.88085 -0.00007 0.00008 0.00030 0.00038 1.88123 A36 1.87640 -0.00005 0.00009 -0.00109 -0.00099 1.87541 A37 1.95989 0.00058 0.00073 0.00440 0.00514 1.96502 A38 1.94168 -0.00028 0.00069 -0.00269 -0.00200 1.93968 A39 1.92470 -0.00013 -0.00111 -0.00059 -0.00171 1.92300 A40 1.88502 -0.00019 0.00006 -0.00085 -0.00077 1.88425 A41 1.87460 -0.00011 -0.00026 -0.00048 -0.00075 1.87385 A42 1.87456 0.00011 -0.00017 0.00011 -0.00007 1.87449 A43 2.00365 -0.00155 0.00429 -0.00424 0.00015 2.00380 A44 1.91131 0.00082 0.00194 0.00163 0.00373 1.91503 A45 1.90104 0.00003 -0.00535 0.00031 -0.00513 1.89591 A46 1.91726 0.00001 0.00030 -0.00380 -0.00325 1.91401 A47 1.88031 0.00103 -0.00148 0.00472 0.00315 1.88346 A48 1.84315 -0.00024 -0.00052 0.00198 0.00141 1.84456 A49 1.93286 0.00008 -0.00241 0.00204 -0.00038 1.93248 A50 1.92994 0.00025 0.00117 0.00162 0.00280 1.93274 A51 1.96560 -0.00063 0.00187 -0.00495 -0.00306 1.96254 A52 1.87585 -0.00001 -0.00040 0.00170 0.00129 1.87713 A53 1.87922 0.00022 -0.00050 -0.00023 -0.00073 1.87849 A54 1.87693 0.00012 0.00014 0.00000 0.00019 1.87712 D1 3.11834 0.00018 -0.00634 0.00006 -0.00627 3.11207 D2 0.00420 -0.00002 -0.00873 -0.00677 -0.01549 -0.01129 D3 -1.13910 0.00031 -0.00638 -0.00101 -0.00740 -1.14650 D4 2.02995 0.00010 -0.00878 -0.00784 -0.01662 2.01333 D5 1.08324 -0.00027 -0.00354 -0.00019 -0.00373 1.07950 D6 -2.03090 -0.00047 -0.00594 -0.00701 -0.01295 -2.04385 D7 -1.02507 0.00037 0.00650 0.03720 0.04369 -0.98138 D8 3.09141 0.00031 0.00573 0.04353 0.04926 3.14067 D9 1.02938 0.00027 0.00361 0.04300 0.04661 1.07598 D10 1.00165 0.00034 0.00445 0.04119 0.04569 1.04734 D11 -1.16505 0.00028 0.00369 0.04753 0.05126 -1.11380 D12 3.05610 0.00024 0.00156 0.04700 0.04861 3.10470 D13 3.06611 0.00004 0.00769 0.03433 0.04199 3.10810 D14 0.89941 -0.00002 0.00693 0.04067 0.04756 0.94696 D15 -1.16263 -0.00006 0.00480 0.04014 0.04490 -1.11772 D16 2.36209 0.00064 0.03397 -0.00915 0.02488 2.38696 D17 -1.75522 0.00015 0.03976 -0.01603 0.02364 -1.73158 D18 0.25248 0.00034 0.03716 -0.01262 0.02451 0.27700 D19 0.33557 0.00025 0.03687 -0.01336 0.02361 0.35918 D20 2.50145 -0.00023 0.04267 -0.02024 0.02237 2.52382 D21 -1.77403 -0.00005 0.04006 -0.01683 0.02325 -1.75079 D22 -1.72000 0.00049 0.03196 -0.00533 0.02671 -1.69329 D23 0.44587 0.00001 0.03776 -0.01221 0.02548 0.47135 D24 2.45358 0.00019 0.03516 -0.00880 0.02635 2.47993 D25 -3.11942 -0.00015 -0.00171 -0.00569 -0.00739 -3.12682 D26 0.01570 -0.00010 -0.00084 -0.00407 -0.00491 0.01079 D27 -0.00451 0.00005 0.00062 0.00096 0.00158 -0.00293 D28 3.13062 0.00010 0.00148 0.00258 0.00406 3.13468 D29 3.11932 0.00012 0.00170 0.00451 0.00622 3.12554 D30 -0.02399 0.00017 0.00234 0.00531 0.00766 -0.01633 D31 0.00431 -0.00007 -0.00061 -0.00210 -0.00271 0.00160 D32 -3.13900 -0.00003 0.00003 -0.00130 -0.00127 -3.14027 D33 0.00162 0.00001 -0.00019 0.00087 0.00068 0.00230 D34 3.14144 0.00001 -0.00015 0.00087 0.00072 -3.14102 D35 -3.13353 -0.00004 -0.00105 -0.00074 -0.00180 -3.13533 D36 0.00629 -0.00004 -0.00101 -0.00074 -0.00175 0.00454 D37 0.00159 -0.00004 -0.00025 -0.00158 -0.00183 -0.00024 D38 -3.14112 -0.00004 -0.00015 -0.00133 -0.00148 3.14059 D39 -3.13822 -0.00004 -0.00029 -0.00158 -0.00188 -3.14010 D40 0.00225 -0.00004 -0.00019 -0.00133 -0.00152 0.00073 D41 -0.00179 0.00002 0.00026 0.00046 0.00072 -0.00107 D42 3.14040 -0.00001 0.00006 -0.00025 -0.00019 3.14021 D43 3.14092 0.00001 0.00016 0.00020 0.00036 3.14128 D44 -0.00008 -0.00002 -0.00004 -0.00051 -0.00054 -0.00062 D45 -0.00122 0.00004 0.00018 0.00141 0.00160 0.00038 D46 -3.14109 -0.00001 -0.00046 0.00061 0.00015 -3.14093 D47 3.13978 0.00007 0.00038 0.00212 0.00250 -3.14091 D48 -0.00009 0.00002 -0.00026 0.00132 0.00105 0.00097 D49 1.00688 0.00019 -0.00801 0.01950 0.01148 1.01837 D50 3.11236 0.00016 -0.00814 0.01831 0.01017 3.12253 D51 -1.09163 0.00015 -0.00844 0.01714 0.00869 -1.08294 D52 -3.07485 -0.00030 -0.00540 0.01353 0.00813 -3.06672 D53 -0.96937 -0.00033 -0.00553 0.01234 0.00682 -0.96256 D54 1.10982 -0.00034 -0.00583 0.01117 0.00534 1.11516 D55 -1.04039 0.00011 -0.00557 0.01323 0.00766 -1.03274 D56 1.06508 0.00008 -0.00570 0.01205 0.00634 1.07143 D57 -3.13891 0.00007 -0.00600 0.01087 0.00487 -3.13404 D58 -1.06439 0.00014 0.00245 -0.01767 -0.01520 -1.07960 D59 1.05075 0.00010 0.00357 -0.01759 -0.01402 1.03673 D60 3.12884 -0.00002 0.00307 -0.01955 -0.01648 3.11236 D61 3.03520 0.00018 0.00276 -0.01608 -0.01332 3.02188 D62 -1.13285 0.00014 0.00387 -0.01600 -0.01213 -1.14498 D63 0.94524 0.00001 0.00337 -0.01796 -0.01459 0.93065 D64 0.99555 0.00007 0.00403 -0.01630 -0.01226 0.98328 D65 3.11069 0.00003 0.00515 -0.01622 -0.01108 3.09961 D66 -1.09441 -0.00009 0.00465 -0.01818 -0.01354 -1.10795 D67 -3.10620 -0.00010 0.01562 -0.02698 -0.01139 -3.11759 D68 -1.02876 0.00010 0.01430 -0.02252 -0.00822 -1.03698 D69 1.07161 -0.00001 0.01668 -0.02474 -0.00809 1.06352 D70 1.01426 -0.00004 0.00909 -0.02295 -0.01385 1.00041 D71 3.09170 0.00016 0.00777 -0.01849 -0.01069 3.08101 D72 -1.09111 0.00005 0.01015 -0.02070 -0.01056 -1.10167 D73 -0.98526 -0.00032 0.01034 -0.02589 -0.01555 -1.00080 D74 1.09218 -0.00013 0.00903 -0.02143 -0.01238 1.07980 D75 -3.09063 -0.00023 0.01140 -0.02365 -0.01225 -3.10288 Item Value Threshold Converged? Maximum Force 0.001551 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.147438 0.001800 NO RMS Displacement 0.037092 0.001200 NO Predicted change in Energy=-7.287556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031005 0.101610 -0.111339 2 6 0 -0.030307 0.039937 1.411740 3 6 0 1.109338 0.282811 2.195995 4 6 0 1.055265 0.208762 3.588175 5 6 0 -0.143128 -0.113636 4.230070 6 6 0 -1.283703 -0.360126 3.465253 7 6 0 -1.223638 -0.282898 2.071537 8 1 0 -2.119268 -0.476438 1.485012 9 1 0 -2.222625 -0.613322 3.951369 10 1 0 -0.185758 -0.172410 5.314451 11 1 0 1.951248 0.401647 4.173049 12 1 0 2.052244 0.529370 1.713381 13 1 0 -0.973223 -0.154285 -0.482587 14 6 0 0.333651 1.548708 -0.612009 15 6 0 -0.696229 2.557492 -0.078111 16 1 0 -0.728963 2.571471 1.014896 17 1 0 -0.459017 3.571023 -0.422423 18 1 0 -1.703822 2.313762 -0.440837 19 6 0 0.405540 1.655825 -2.142880 20 1 0 1.207338 1.046433 -2.569443 21 1 0 -0.539645 1.344181 -2.606333 22 1 0 0.590089 2.694637 -2.441092 23 1 0 1.320733 1.831930 -0.214833 24 6 0 1.019165 -0.975809 -0.661509 25 6 0 0.515296 -1.743719 -1.890057 26 1 0 1.247777 -2.496567 -2.204285 27 1 0 -0.421319 -2.267872 -1.663287 28 1 0 0.327306 -1.087017 -2.745137 29 1 0 1.987612 -0.509165 -0.888731 30 1 0 1.220172 -1.704034 0.132011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525560 0.000000 3 C 2.553317 1.404576 0.000000 4 C 3.840181 2.437998 1.395196 0.000000 5 C 4.350228 2.824765 2.421425 1.397181 0.000000 6 C 3.838446 2.438846 2.784067 2.410293 1.395211 7 C 2.546944 1.401282 2.403807 2.781243 2.419797 8 H 2.739736 2.153084 3.392028 3.869167 3.401779 9 H 4.700593 3.417999 3.871223 3.398866 2.156773 10 H 5.437027 3.911573 3.407237 2.159967 1.086808 11 H 4.704608 3.417927 2.152133 1.087230 2.157587 12 H 2.756445 2.160451 1.087557 2.147465 3.401005 13 H 1.100810 2.124921 3.420952 4.562638 4.785379 14 C 1.560884 2.550376 3.176331 4.467407 5.141638 15 C 2.561509 3.000198 3.688605 4.693177 5.099144 16 H 2.818895 2.655987 3.164223 3.922706 4.229698 17 H 3.517629 4.002063 4.486445 5.448187 5.943247 18 H 2.830514 3.376829 4.357926 5.317567 5.490483 19 C 2.585154 3.928916 4.605034 5.946522 6.636756 20 H 2.884220 4.288895 4.827227 6.216194 7.028719 21 H 2.845105 4.255043 5.187293 6.496526 7.001348 22 H 3.530455 4.719813 5.252533 6.538197 7.275191 23 H 2.160582 2.771694 2.873421 4.143430 5.068065 24 C 1.562043 2.536039 3.123713 4.411839 5.101158 25 C 2.608374 3.792226 4.599514 5.840785 6.367625 26 H 3.551264 4.598150 5.206397 6.395971 7.000993 27 H 2.868376 3.864539 4.872673 5.990981 6.280906 28 H 2.904741 4.321752 5.186790 6.505367 7.058491 29 H 2.192189 3.108967 3.303653 4.628971 5.558653 30 H 2.175704 2.498568 2.867031 3.953613 4.602396 6 7 8 9 10 6 C 0.000000 7 C 1.397146 0.000000 8 H 2.152453 1.087945 0.000000 9 H 1.087194 2.154280 2.472314 0.000000 10 H 2.158762 3.406742 4.300639 2.490225 0.000000 11 H 3.397968 3.868444 4.956378 4.301224 2.489807 12 H 3.871537 3.394032 4.297129 4.958713 4.297540 13 H 3.965377 2.569591 2.299706 4.629437 5.850306 14 C 4.783675 3.602964 3.809925 5.659800 6.193138 15 C 4.627424 3.600966 3.697719 5.349828 6.065696 16 H 3.860861 3.083604 3.382855 4.582227 5.129339 17 H 5.589997 4.653728 4.772492 6.304690 6.855631 18 H 4.752233 3.644893 3.415656 5.303627 6.450497 19 C 6.194252 4.916724 4.907424 7.013997 7.700900 20 H 6.678417 5.405132 5.461140 7.552511 8.098276 21 H 6.349996 4.999770 4.748576 7.047531 8.072429 22 H 6.908516 5.702555 5.728056 7.727710 8.304838 23 H 5.013106 4.021667 4.477906 5.990983 6.071233 24 C 4.765756 3.602753 3.834930 5.649711 6.148934 25 C 5.816363 4.566412 4.465201 6.549524 7.407120 26 H 6.566310 5.412104 5.387840 7.313164 7.999257 27 H 5.539415 4.304967 4.000506 6.124263 7.289394 28 H 6.456986 5.123708 4.924703 7.181206 8.127527 29 H 5.448017 4.373386 4.743648 6.415879 6.581520 30 H 4.380181 3.428352 3.806503 5.256425 5.583923 11 12 13 14 15 11 H 0.000000 12 H 2.465052 0.000000 13 H 5.525988 3.800409 0.000000 14 C 5.179687 3.065951 2.150548 0.000000 15 C 5.452446 3.857049 2.755732 1.537316 0.000000 16 H 4.676066 3.520394 3.119594 2.195908 1.093587 17 H 6.080517 4.485504 3.761109 2.180371 1.096387 18 H 6.188996 4.683241 2.574252 2.183094 1.098279 19 C 6.622170 4.341807 2.816746 1.536297 2.508021 20 H 6.813982 4.395885 3.248313 2.201626 3.480459 21 H 7.283745 5.103111 2.635088 2.186734 2.808656 22 H 7.131439 4.907742 3.794211 2.173582 2.693900 23 H 4.657979 2.439217 3.046141 1.101043 2.147852 24 C 5.112643 2.995483 2.162527 2.616404 3.970786 25 C 6.589826 4.529228 2.592868 3.536450 4.821966 26 H 7.040235 5.015133 3.658328 4.442434 5.817498 27 H 6.842384 5.034377 2.483123 4.030068 5.086500 28 H 7.260483 5.046434 2.771371 3.390770 4.630669 29 H 5.143201 2.802448 3.009557 2.654620 4.155056 30 H 4.615015 2.860274 2.755074 3.452509 4.677322 16 17 18 19 20 16 H 0.000000 17 H 1.771401 0.000000 18 H 1.770854 1.769345 0.000000 19 C 3.478083 2.715772 2.789129 0.000000 20 H 4.349999 3.709445 3.822556 1.093706 0.000000 21 H 3.828236 3.120062 2.642871 1.097856 1.772558 22 H 3.701206 2.437970 3.067265 1.096412 1.764665 23 H 2.502081 2.497007 3.071021 2.141485 2.484764 24 C 4.295286 4.787052 4.276054 3.081638 2.786590 25 C 5.348626 5.599082 4.846430 3.410699 2.953885 26 H 6.321047 6.550100 5.912779 4.237392 3.561998 27 H 5.539544 5.969409 4.912287 4.038453 3.802402 28 H 5.351457 5.264089 4.582639 2.809273 2.314505 29 H 4.527018 4.780310 4.668641 2.960240 2.419402 30 H 4.781063 5.563569 5.002058 4.138527 3.855268 21 22 23 24 25 21 H 0.000000 22 H 1.768427 0.000000 23 H 3.068906 2.496865 0.000000 24 C 3.405082 4.101609 2.858997 0.000000 25 C 3.340820 4.473057 4.029935 1.533916 0.000000 26 H 4.255334 5.238055 4.764360 2.178330 1.096379 27 H 3.735005 5.123906 4.684137 2.178985 1.097000 28 H 2.584878 3.802947 3.988683 2.198304 1.094422 29 H 3.573805 3.824558 2.525786 1.098761 2.166678 30 H 4.459495 5.134800 3.554358 1.095623 2.141771 26 27 28 29 30 26 H 0.000000 27 H 1.769424 0.000000 28 H 1.768225 1.767840 0.000000 29 H 2.495557 3.081547 2.556711 0.000000 30 H 2.467214 2.497098 3.075044 1.748882 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.853898 -0.212183 0.218936 2 6 0 0.665381 -0.146401 0.097290 3 6 0 1.294042 -0.119593 -1.158457 4 6 0 2.684311 -0.077064 -1.267609 5 6 0 3.480573 -0.063080 -0.119617 6 6 0 2.871602 -0.091758 1.135351 7 6 0 1.478849 -0.132714 1.238200 8 1 0 1.014547 -0.154193 2.221859 9 1 0 3.478905 -0.082613 2.037066 10 1 0 4.563631 -0.030898 -0.203897 11 1 0 3.147008 -0.056424 -2.251253 12 1 0 0.690440 -0.135848 -2.062990 13 1 0 -1.087318 -0.253049 1.293936 14 6 0 -1.527020 1.083760 -0.332243 15 6 0 -0.989407 2.341283 0.369861 16 1 0 0.093813 2.442330 0.258692 17 1 0 -1.457288 3.243519 -0.041384 18 1 0 -1.215257 2.313621 1.444312 19 6 0 -3.059708 1.059004 -0.229958 20 1 0 -3.506718 0.249820 -0.814418 21 1 0 -3.385084 0.943565 0.812199 22 1 0 -3.478862 2.001412 -0.601838 23 1 0 -1.268853 1.157019 -1.400081 24 6 0 -1.396222 -1.527709 -0.425466 25 6 0 -2.480033 -2.244455 0.389720 26 1 0 -2.794065 -3.168355 -0.110121 27 1 0 -2.102286 -2.517524 1.382770 28 1 0 -3.371518 -1.626288 0.534238 29 1 0 -1.772067 -1.317865 -1.436398 30 1 0 -0.559846 -2.222762 -0.558747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4606299 0.5859861 0.5096950 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 697.9998804743 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.64D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005191 0.000048 0.003803 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.127313438 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0102 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 -0.000476441 -0.000224283 -0.000034423 2 6 -0.000184871 0.000184794 -0.000001282 3 6 -0.000254844 -0.000058584 0.000277888 4 6 -0.000317523 -0.000080521 -0.000272280 5 6 -0.000053682 0.000046641 -0.000422458 6 6 0.000394254 0.000123896 -0.000179114 7 6 0.000300876 0.000171474 0.000226250 8 1 0.000011650 -0.000029757 -0.000006400 9 1 0.000006955 -0.000009609 -0.000034980 10 1 0.000011827 -0.000006071 -0.000025494 11 1 -0.000006631 -0.000005610 -0.000016129 12 1 0.000022590 0.000002385 -0.000078010 13 1 -0.000023525 -0.000012688 0.000184409 14 6 0.000126548 -0.000158823 0.000306884 15 6 0.000022340 -0.000065902 0.000146860 16 1 -0.000065558 -0.000130680 0.000155187 17 1 0.000061285 0.000009502 -0.000053693 18 1 -0.000055066 0.000004187 0.000043185 19 6 -0.000118181 -0.000377003 -0.000080672 20 1 0.000394055 -0.000588889 -0.000148420 21 1 -0.000010250 0.000056988 0.000041685 22 1 0.000094342 0.000012307 -0.000072247 23 1 -0.000100390 -0.000175075 0.000220457 24 6 0.000494959 0.000785582 -0.000145138 25 6 -0.000303225 0.000223171 -0.000110633 26 1 -0.000014206 -0.000049092 -0.000013646 27 1 0.000034604 -0.000009206 -0.000027864 28 1 -0.000166305 0.000179574 -0.000050524 29 1 0.000145152 0.000221572 0.000055027 30 1 0.000029259 -0.000040281 0.000115575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785582 RMS 0.000196755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001735660 RMS 0.000329491 Search for a local minimum. Step number 8 out of a maximum of 169 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 6 7 8 DE= -4.48D-05 DEPred=-7.29D-05 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 3.8719D+00 5.1786D-01 Trust test= 6.15D-01 RLast= 1.73D-01 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00146 0.00263 0.00293 0.00347 0.00478 Eigenvalues --- 0.00675 0.01793 0.02786 0.02821 0.02827 Eigenvalues --- 0.02842 0.02860 0.02862 0.02868 0.02871 Eigenvalues --- 0.03298 0.03460 0.03664 0.04679 0.04693 Eigenvalues --- 0.05033 0.05231 0.05250 0.05347 0.05471 Eigenvalues --- 0.05487 0.05525 0.05645 0.06132 0.08699 Eigenvalues --- 0.12004 0.15386 0.15806 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16010 0.16022 0.16084 0.16163 Eigenvalues --- 0.16960 0.17497 0.20620 0.21691 0.22002 Eigenvalues --- 0.22013 0.23443 0.24984 0.26465 0.28331 Eigenvalues --- 0.28594 0.28900 0.29147 0.30866 0.31640 Eigenvalues --- 0.31845 0.31873 0.32007 0.32101 0.32134 Eigenvalues --- 0.32167 0.32199 0.32248 0.32296 0.32354 Eigenvalues --- 0.32445 0.33143 0.33243 0.33253 0.33286 Eigenvalues --- 0.33330 0.33620 0.50318 0.50527 0.53846 Eigenvalues --- 0.55989 0.56695 0.56945 1.17444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.09038682D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64935 0.34796 0.02324 -0.05324 0.03270 Iteration 1 RMS(Cart)= 0.01209086 RMS(Int)= 0.00007186 Iteration 2 RMS(Cart)= 0.00010225 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88289 -0.00054 0.00038 -0.00217 -0.00179 2.88110 R2 2.08023 -0.00004 -0.00017 0.00004 -0.00012 2.08010 R3 2.94964 -0.00144 -0.00079 -0.00122 -0.00202 2.94762 R4 2.95183 -0.00069 0.00008 -0.00031 -0.00023 2.95160 R5 2.65426 -0.00037 0.00024 -0.00034 -0.00010 2.65417 R6 2.64804 -0.00048 0.00017 -0.00051 -0.00034 2.64770 R7 2.63654 -0.00050 0.00023 -0.00061 -0.00039 2.63615 R8 2.05518 0.00006 -0.00020 0.00027 0.00007 2.05526 R9 2.64029 -0.00038 0.00017 -0.00026 -0.00009 2.64019 R10 2.05457 -0.00001 -0.00013 0.00003 -0.00010 2.05446 R11 2.63657 -0.00042 0.00025 -0.00053 -0.00028 2.63629 R12 2.05377 -0.00003 -0.00012 -0.00002 -0.00013 2.05364 R13 2.64022 -0.00045 0.00015 -0.00033 -0.00019 2.64004 R14 2.05450 -0.00002 -0.00012 0.00000 -0.00012 2.05437 R15 2.05592 0.00000 -0.00012 0.00004 -0.00008 2.05583 R16 2.90511 0.00002 0.00000 -0.00026 -0.00026 2.90485 R17 2.90318 0.00022 0.00025 0.00008 0.00034 2.90352 R18 2.08067 -0.00006 -0.00037 0.00035 -0.00002 2.08064 R19 2.06658 0.00016 0.00011 0.00007 0.00018 2.06676 R20 2.07187 0.00004 -0.00029 0.00037 0.00008 2.07195 R21 2.07545 0.00004 -0.00010 0.00009 -0.00001 2.07544 R22 2.06680 0.00067 0.00043 0.00019 0.00062 2.06742 R23 2.07465 -0.00002 -0.00036 0.00043 0.00008 2.07472 R24 2.07192 0.00005 -0.00020 0.00023 0.00003 2.07195 R25 2.89868 0.00013 0.00043 -0.00043 0.00000 2.89868 R26 2.07636 0.00021 0.00048 -0.00046 0.00003 2.07639 R27 2.07043 0.00011 -0.00031 0.00034 0.00002 2.07045 R28 2.07186 0.00003 -0.00018 0.00018 0.00000 2.07185 R29 2.07303 -0.00003 0.00012 -0.00037 -0.00024 2.07279 R30 2.06816 0.00017 -0.00039 0.00067 0.00028 2.06844 A1 1.86569 -0.00035 -0.00131 0.00185 0.00055 1.86624 A2 1.94498 0.00020 -0.00026 -0.00180 -0.00206 1.94292 A3 1.92749 0.00114 0.00020 0.00175 0.00194 1.92943 A4 1.85899 0.00055 0.00058 0.00149 0.00208 1.86107 A5 1.87337 0.00024 0.00133 0.00071 0.00206 1.87543 A6 1.98650 -0.00174 -0.00056 -0.00356 -0.00411 1.98239 A7 2.11513 -0.00025 0.00009 -0.00084 -0.00074 2.11439 A8 2.11020 0.00017 -0.00033 0.00091 0.00059 2.11080 A9 2.05771 0.00008 0.00017 0.00002 0.00019 2.05791 A10 2.11359 -0.00003 -0.00012 0.00005 -0.00007 2.11351 A11 2.08850 -0.00005 0.00011 -0.00049 -0.00038 2.08813 A12 2.08109 0.00008 0.00001 0.00044 0.00045 2.08154 A13 2.09892 -0.00003 0.00001 -0.00007 -0.00006 2.09886 A14 2.08913 0.00000 -0.00007 0.00008 0.00001 2.08914 A15 2.09513 0.00003 0.00006 -0.00001 0.00005 2.09519 A16 2.08301 0.00003 0.00003 0.00004 0.00007 2.08308 A17 2.09962 -0.00003 0.00002 -0.00013 -0.00012 2.09950 A18 2.10056 0.00000 -0.00004 0.00009 0.00005 2.10060 A19 2.09661 0.00002 0.00004 -0.00001 0.00003 2.09664 A20 2.09676 0.00002 -0.00001 0.00011 0.00010 2.09685 A21 2.08982 -0.00003 -0.00003 -0.00010 -0.00013 2.08969 A22 2.11653 -0.00006 -0.00012 -0.00004 -0.00016 2.11637 A23 2.08083 0.00003 -0.00010 0.00016 0.00006 2.08088 A24 2.08583 0.00004 0.00022 -0.00012 0.00010 2.08593 A25 1.94665 0.00020 -0.00116 0.00106 -0.00009 1.94656 A26 1.97506 -0.00108 0.00060 -0.00260 -0.00200 1.97306 A27 1.87192 0.00012 -0.00066 -0.00067 -0.00132 1.87060 A28 1.90886 0.00089 0.00175 0.00061 0.00236 1.91122 A29 1.88232 -0.00025 -0.00030 0.00016 -0.00014 1.88218 A30 1.87504 0.00013 -0.00033 0.00156 0.00123 1.87627 A31 1.95579 -0.00007 -0.00074 0.00079 0.00005 1.95584 A32 1.93115 -0.00007 0.00027 -0.00054 -0.00027 1.93088 A33 1.93294 0.00007 -0.00039 0.00059 0.00020 1.93315 A34 1.88445 0.00010 0.00061 -0.00018 0.00043 1.88488 A35 1.88123 -0.00005 -0.00010 -0.00038 -0.00048 1.88075 A36 1.87541 0.00002 0.00041 -0.00035 0.00007 1.87548 A37 1.96502 -0.00022 -0.00165 0.00215 0.00050 1.96552 A38 1.93968 -0.00005 0.00084 -0.00146 -0.00062 1.93906 A39 1.92300 0.00017 0.00050 -0.00035 0.00014 1.92314 A40 1.88425 0.00006 0.00018 -0.00008 0.00010 1.88435 A41 1.87385 0.00007 0.00025 -0.00043 -0.00018 1.87367 A42 1.87449 -0.00002 -0.00008 0.00013 0.00005 1.87454 A43 2.00380 -0.00113 0.00042 -0.00256 -0.00212 2.00168 A44 1.91503 0.00018 -0.00111 0.00193 0.00085 1.91589 A45 1.89591 0.00036 0.00128 -0.00197 -0.00071 1.89521 A46 1.91401 0.00041 0.00093 0.00063 0.00162 1.91562 A47 1.88346 0.00041 -0.00122 0.00183 0.00059 1.88405 A48 1.84456 -0.00017 -0.00043 0.00033 -0.00012 1.84444 A49 1.93248 0.00007 -0.00011 0.00040 0.00029 1.93277 A50 1.93274 0.00002 -0.00072 0.00116 0.00044 1.93318 A51 1.96254 -0.00011 0.00102 -0.00168 -0.00066 1.96188 A52 1.87713 -0.00005 -0.00044 0.00033 -0.00011 1.87702 A53 1.87849 0.00007 0.00021 -0.00011 0.00010 1.87859 A54 1.87712 -0.00002 -0.00001 -0.00005 -0.00005 1.87707 D1 3.11207 0.00006 0.00049 -0.00288 -0.00239 3.10968 D2 -0.01129 0.00002 0.00353 -0.00906 -0.00553 -0.01682 D3 -1.14650 0.00062 0.00030 -0.00096 -0.00066 -1.14716 D4 2.01333 0.00058 0.00334 -0.00714 -0.00381 2.00952 D5 1.07950 -0.00063 -0.00048 -0.00569 -0.00617 1.07333 D6 -2.04385 -0.00066 0.00255 -0.01187 -0.00932 -2.05317 D7 -0.98138 0.00020 -0.01177 0.00032 -0.01144 -0.99282 D8 3.14067 -0.00031 -0.01364 0.00067 -0.01297 3.12770 D9 1.07598 0.00009 -0.01317 0.00070 -0.01247 1.06351 D10 1.04734 0.00021 -0.01313 0.00247 -0.01065 1.03669 D11 -1.11380 -0.00030 -0.01500 0.00281 -0.01218 -1.12598 D12 3.10470 0.00010 -0.01453 0.00284 -0.01168 3.09302 D13 3.10810 -0.00013 -0.01137 0.00229 -0.00909 3.09900 D14 0.94696 -0.00064 -0.01325 0.00263 -0.01062 0.93634 D15 -1.11772 -0.00024 -0.01278 0.00266 -0.01012 -1.12785 D16 2.38696 0.00027 -0.00662 -0.00802 -0.01462 2.37234 D17 -1.73158 0.00012 -0.00581 -0.00754 -0.01337 -1.74495 D18 0.27700 0.00022 -0.00624 -0.00720 -0.01344 0.26356 D19 0.35918 -0.00006 -0.00595 -0.01156 -0.01749 0.34169 D20 2.52382 -0.00020 -0.00514 -0.01108 -0.01623 2.50759 D21 -1.75079 -0.00010 -0.00557 -0.01074 -0.01630 -1.76709 D22 -1.69329 0.00012 -0.00725 -0.01180 -0.01903 -1.71232 D23 0.47135 -0.00002 -0.00644 -0.01132 -0.01777 0.45358 D24 2.47993 0.00008 -0.00687 -0.01098 -0.01784 2.46209 D25 -3.12682 -0.00003 0.00247 -0.00485 -0.00237 -3.12919 D26 0.01079 -0.00003 0.00162 -0.00357 -0.00195 0.00884 D27 -0.00293 0.00000 -0.00048 0.00116 0.00068 -0.00225 D28 3.13468 0.00001 -0.00133 0.00244 0.00111 3.13578 D29 3.12554 0.00003 -0.00209 0.00411 0.00203 3.12756 D30 -0.01633 0.00004 -0.00257 0.00526 0.00268 -0.01365 D31 0.00160 0.00000 0.00085 -0.00186 -0.00101 0.00059 D32 -3.14027 0.00001 0.00037 -0.00072 -0.00035 -3.14063 D33 0.00230 0.00000 -0.00023 0.00021 -0.00002 0.00228 D34 -3.14102 0.00000 -0.00024 0.00032 0.00008 -3.14094 D35 -3.13533 -0.00001 0.00062 -0.00106 -0.00044 -3.13577 D36 0.00454 -0.00001 0.00061 -0.00095 -0.00034 0.00420 D37 -0.00024 0.00001 0.00058 -0.00092 -0.00034 -0.00058 D38 3.14059 -0.00001 0.00051 -0.00096 -0.00045 3.14014 D39 -3.14010 0.00000 0.00059 -0.00104 -0.00044 -3.14054 D40 0.00073 -0.00001 0.00053 -0.00107 -0.00055 0.00018 D41 -0.00107 -0.00001 -0.00022 0.00024 0.00002 -0.00106 D42 3.14021 -0.00002 0.00010 -0.00039 -0.00029 3.13992 D43 3.14128 0.00000 -0.00015 0.00028 0.00012 3.14140 D44 -0.00062 0.00000 0.00017 -0.00035 -0.00018 -0.00080 D45 0.00038 0.00001 -0.00051 0.00118 0.00067 0.00105 D46 -3.14093 -0.00001 -0.00002 0.00004 0.00001 -3.14092 D47 -3.14091 0.00002 -0.00083 0.00181 0.00098 -3.13993 D48 0.00097 0.00000 -0.00035 0.00066 0.00032 0.00128 D49 1.01837 0.00018 -0.00513 0.00199 -0.00314 1.01523 D50 3.12253 0.00022 -0.00468 0.00193 -0.00274 3.11978 D51 -1.08294 0.00025 -0.00423 0.00153 -0.00270 -1.08564 D52 -3.06672 -0.00041 -0.00389 -0.00015 -0.00404 -3.07076 D53 -0.96256 -0.00038 -0.00344 -0.00021 -0.00365 -0.96621 D54 1.11516 -0.00035 -0.00300 -0.00062 -0.00361 1.11155 D55 -1.03274 0.00008 -0.00350 0.00211 -0.00139 -1.03413 D56 1.07143 0.00012 -0.00305 0.00205 -0.00100 1.07043 D57 -3.13404 0.00014 -0.00261 0.00165 -0.00096 -3.13499 D58 -1.07960 0.00032 0.00916 -0.00014 0.00902 -1.07058 D59 1.03673 0.00020 0.00883 0.00022 0.00905 1.04578 D60 3.11236 0.00026 0.00959 -0.00078 0.00882 3.12117 D61 3.02188 0.00017 0.00889 -0.00010 0.00879 3.03067 D62 -1.14498 0.00005 0.00856 0.00026 0.00883 -1.13615 D63 0.93065 0.00011 0.00932 -0.00074 0.00859 0.93924 D64 0.98328 -0.00008 0.00850 -0.00147 0.00702 0.99030 D65 3.09961 -0.00020 0.00817 -0.00111 0.00706 3.10666 D66 -1.10795 -0.00014 0.00893 -0.00211 0.00682 -1.10113 D67 -3.11759 -0.00011 0.00297 -0.00768 -0.00472 -3.12231 D68 -1.03698 -0.00010 0.00187 -0.00627 -0.00440 -1.04138 D69 1.06352 -0.00018 0.00207 -0.00667 -0.00460 1.05892 D70 1.00041 0.00016 0.00328 -0.00885 -0.00557 0.99484 D71 3.08101 0.00016 0.00219 -0.00744 -0.00525 3.07577 D72 -1.10167 0.00009 0.00239 -0.00784 -0.00545 -1.10712 D73 -1.00080 -0.00008 0.00396 -0.01056 -0.00659 -1.00740 D74 1.07980 -0.00008 0.00287 -0.00914 -0.00627 1.07353 D75 -3.10288 -0.00015 0.00307 -0.00954 -0.00647 -3.10935 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.056138 0.001800 NO RMS Displacement 0.012088 0.001200 NO Predicted change in Energy=-2.493861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028764 0.102479 -0.112015 2 6 0 -0.030906 0.038195 1.410073 3 6 0 1.110452 0.278274 2.192602 4 6 0 1.058076 0.204775 3.584671 5 6 0 -0.140300 -0.114232 4.228182 6 6 0 -1.282549 -0.357466 3.465089 7 6 0 -1.224317 -0.280436 2.071383 8 1 0 -2.121262 -0.471405 1.486108 9 1 0 -2.221408 -0.608264 3.952420 10 1 0 -0.181458 -0.172973 5.312549 11 1 0 1.955291 0.395514 4.168259 12 1 0 2.053080 0.522558 1.708204 13 1 0 -0.975323 -0.153741 -0.483228 14 6 0 0.331764 1.550282 -0.607071 15 6 0 -0.706399 2.554909 -0.081842 16 1 0 -0.752282 2.564775 1.010833 17 1 0 -0.467136 3.570070 -0.420004 18 1 0 -1.709229 2.310440 -0.457040 19 6 0 0.420080 1.656626 -2.137314 20 1 0 1.222961 1.042678 -2.556074 21 1 0 -0.522293 1.350009 -2.609858 22 1 0 0.613256 2.694330 -2.433968 23 1 0 1.313602 1.834957 -0.198145 24 6 0 1.020955 -0.968323 -0.667476 25 6 0 0.507224 -1.747335 -1.884899 26 1 0 1.243829 -2.492248 -2.208254 27 1 0 -0.419045 -2.282149 -1.641739 28 1 0 0.297600 -1.095776 -2.739073 29 1 0 1.982559 -0.494465 -0.908488 30 1 0 1.237551 -1.689757 0.128159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524613 0.000000 3 C 2.551904 1.404524 0.000000 4 C 3.838677 2.437726 1.394992 0.000000 5 C 4.348891 2.824347 2.421162 1.397131 0.000000 6 C 3.837546 2.438493 2.783854 2.410174 1.395065 7 C 2.546382 1.401102 2.403747 2.781149 2.419607 8 H 2.739699 2.152920 3.391921 3.869028 3.401581 9 H 4.699793 3.417563 3.870943 3.398718 2.156646 10 H 5.435620 3.911084 3.406864 2.159792 1.086737 11 H 4.702991 3.417637 2.151910 1.087175 2.157529 12 H 2.754546 2.160206 1.087595 2.147591 3.400986 13 H 1.100744 2.124465 3.420111 4.561913 4.784998 14 C 1.559815 2.546921 3.172149 4.461907 5.135476 15 C 2.560428 3.002658 3.695554 4.698917 5.101087 16 H 2.816687 2.657703 3.177176 3.933400 4.231186 17 H 3.516385 4.001702 4.488922 5.448753 5.940247 18 H 2.831034 3.386145 4.370459 5.331719 5.503806 19 C 2.582700 3.925132 4.596156 5.937679 6.630950 20 H 2.878108 4.279193 4.811123 6.199841 7.015914 21 H 2.845912 4.257013 5.184409 6.494715 7.003478 22 H 3.528567 4.716635 5.243060 6.528381 7.269120 23 H 2.158636 2.760873 2.860106 4.127043 5.050301 24 C 1.561920 2.536867 3.121227 4.411155 5.103473 25 C 2.606502 3.786098 4.592711 5.833556 6.360508 26 H 3.550100 4.595692 5.202030 6.392685 6.999891 27 H 2.868281 3.853336 4.857705 5.973444 6.263667 28 H 2.899917 4.313840 5.183643 6.500730 7.049668 29 H 2.192721 3.116647 3.312771 4.640268 5.571039 30 H 2.175077 2.497620 2.855035 3.945750 4.603362 6 7 8 9 10 6 C 0.000000 7 C 1.397047 0.000000 8 H 2.152390 1.087900 0.000000 9 H 1.087128 2.154057 2.472135 0.000000 10 H 2.158599 3.406503 4.300413 2.490145 0.000000 11 H 3.397799 3.868295 4.956184 4.301043 2.489634 12 H 3.871370 3.393822 4.296792 4.958479 4.297467 13 H 3.965488 2.569841 2.300516 4.629718 5.849925 14 C 4.777865 3.598198 3.806042 5.653933 6.186671 15 C 4.625429 3.597749 3.690377 5.345670 6.067648 16 H 3.852798 3.072915 3.364281 4.569403 5.130874 17 H 5.584298 4.648304 4.764758 6.297145 6.852310 18 H 4.762654 3.652492 3.418225 5.312674 6.464486 19 C 6.192126 4.916236 4.910817 7.013704 7.694787 20 H 6.670262 5.399366 5.460359 7.546508 8.084889 21 H 6.355977 5.006516 4.759327 7.055871 8.074663 22 H 6.906982 5.702989 5.732928 7.728415 8.298284 23 H 4.996599 4.008326 4.467025 5.974346 6.052664 24 C 4.770468 3.607739 3.841663 5.655616 6.151347 25 C 5.810111 4.560942 4.461012 6.543486 7.399740 26 H 6.567092 5.412869 5.390358 7.315133 7.998310 27 H 5.525371 4.294483 3.994967 6.111057 7.270983 28 H 6.444656 5.110919 4.908450 7.166529 8.118477 29 H 5.459658 4.382863 4.751417 6.427652 6.594515 30 H 4.388736 3.438474 3.822308 5.268681 5.584991 11 12 13 14 15 11 H 0.000000 12 H 2.465273 0.000000 13 H 5.525080 3.798813 0.000000 14 C 5.174273 3.062621 2.151164 0.000000 15 C 5.459939 3.866451 2.751403 1.537181 0.000000 16 H 4.691054 3.539355 3.110032 2.195897 1.093682 17 H 6.082608 4.490890 3.758859 2.180087 1.096427 18 H 6.203954 4.694654 2.571282 2.183117 1.098274 19 C 6.611167 4.329066 2.821449 1.536475 2.510147 20 H 6.794982 4.375351 3.249702 2.202387 3.482973 21 H 7.279584 5.095379 2.643682 2.186477 2.806519 22 H 7.118638 4.893596 3.800063 2.173853 2.700634 23 H 4.642116 2.429689 3.045549 1.101030 2.147618 24 C 5.110515 2.988622 2.163935 2.611896 3.967352 25 C 6.582509 4.522442 2.588855 3.540891 4.820083 26 H 7.035998 5.008252 3.656360 4.442714 5.813675 27 H 6.823739 5.019950 2.486305 4.040022 5.090480 28 H 7.258313 5.047672 2.756192 3.398267 4.625623 29 H 5.154237 2.808271 3.007658 2.645178 4.148798 30 H 4.602816 2.838304 2.762237 3.443671 4.673354 16 17 18 19 20 16 H 0.000000 17 H 1.771785 0.000000 18 H 1.770617 1.769417 0.000000 19 C 3.479943 2.719849 2.790116 0.000000 20 H 4.352148 3.715768 3.822421 1.094034 0.000000 21 H 3.825959 3.118842 2.639294 1.097897 1.772923 22 H 3.707847 2.447492 3.074012 1.096426 1.764824 23 H 2.502427 2.496170 3.070931 2.142560 2.489127 24 C 4.294633 4.782538 4.271823 3.067871 2.766177 25 C 5.344709 5.600901 4.839110 3.414419 2.957521 26 H 6.318265 6.548049 5.903653 4.230455 3.552059 27 H 5.535328 5.978580 4.915278 4.057545 3.819250 28 H 5.344500 5.266215 4.564793 2.820076 2.337256 29 H 4.530133 4.770751 4.658390 2.928916 2.377886 30 H 4.779079 5.556278 5.002754 4.122973 3.830343 21 22 23 24 25 21 H 0.000000 22 H 1.768505 0.000000 23 H 3.069535 2.495578 0.000000 24 C 3.395456 4.086776 2.857323 0.000000 25 C 3.343502 4.476730 4.040817 1.533916 0.000000 26 H 4.247754 5.229643 4.771804 2.178536 1.096377 27 H 3.760383 5.143794 4.694315 2.179203 1.096871 28 H 2.582785 3.815446 4.009710 2.197954 1.094570 29 H 3.545564 3.790844 2.525530 1.098777 2.167873 30 H 4.453534 5.116098 3.540603 1.095635 2.142218 26 27 28 29 30 26 H 0.000000 27 H 1.769246 0.000000 28 H 1.768405 1.767824 0.000000 29 H 2.495246 3.082397 2.559629 0.000000 30 H 2.470396 2.495551 3.075279 1.748827 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.853956 -0.210838 0.221522 2 6 0 0.664362 -0.147589 0.098409 3 6 0 1.290980 -0.125332 -1.158390 4 6 0 2.680847 -0.082256 -1.269811 5 6 0 3.478743 -0.063123 -0.123089 6 6 0 2.871763 -0.086805 1.132785 7 6 0 1.479288 -0.127951 1.237968 8 1 0 1.016445 -0.145498 2.222343 9 1 0 3.480319 -0.073895 2.033529 10 1 0 4.561584 -0.030927 -0.209202 11 1 0 3.142016 -0.065121 -2.254179 12 1 0 0.685575 -0.145225 -2.061691 13 1 0 -1.086946 -0.250803 1.296583 14 6 0 -1.522338 1.085160 -0.332264 15 6 0 -0.992253 2.341051 0.378138 16 1 0 0.092392 2.441466 0.280146 17 1 0 -1.454937 3.244136 -0.037209 18 1 0 -1.230506 2.311888 1.449862 19 6 0 -3.056055 1.055362 -0.245208 20 1 0 -3.494878 0.241173 -0.829537 21 1 0 -3.390836 0.944637 0.794522 22 1 0 -3.474988 1.994155 -0.626407 23 1 0 -1.252520 1.160693 -1.397046 24 6 0 -1.402306 -1.522301 -0.425758 25 6 0 -2.472369 -2.246097 0.401275 26 1 0 -2.796471 -3.164689 -0.101901 27 1 0 -2.078009 -2.529338 1.384830 28 1 0 -3.360303 -1.627949 0.567260 29 1 0 -1.792202 -1.306280 -1.430061 30 1 0 -0.565971 -2.214106 -0.575309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4600345 0.5866065 0.5104840 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 698.2174419873 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.64D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000828 -0.000209 -0.000116 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.127343091 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0102 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 -0.000057421 -0.000244460 -0.000082014 2 6 -0.000274500 0.000193078 0.000280267 3 6 -0.000235291 -0.000053673 0.000233987 4 6 -0.000256930 -0.000070437 -0.000206162 5 6 -0.000021793 0.000039585 -0.000350425 6 6 0.000309590 0.000088445 -0.000147859 7 6 0.000286245 0.000057142 0.000215263 8 1 -0.000017572 -0.000028703 -0.000021219 9 1 -0.000032131 -0.000000057 0.000003368 10 1 -0.000000211 -0.000002334 0.000024930 11 1 0.000022626 -0.000008673 0.000014123 12 1 0.000024418 -0.000035752 -0.000016916 13 1 0.000052374 -0.000019131 0.000037543 14 6 0.000009097 -0.000076529 0.000036146 15 6 0.000063671 0.000089557 -0.000056382 16 1 0.000022862 -0.000108483 0.000105239 17 1 0.000004834 0.000029945 -0.000004485 18 1 -0.000047635 -0.000009471 -0.000000845 19 6 -0.000183577 -0.000057731 -0.000058452 20 1 0.000194213 -0.000448888 -0.000040617 21 1 0.000032417 0.000043462 0.000037096 22 1 0.000042028 0.000030272 -0.000091929 23 1 -0.000072519 -0.000117873 0.000051660 24 6 0.000182261 0.000309302 0.000265840 25 6 -0.000013696 0.000281102 -0.000184311 26 1 -0.000018203 -0.000061194 -0.000049373 27 1 -0.000022438 0.000015695 0.000040978 28 1 -0.000129747 0.000198093 -0.000039068 29 1 0.000011213 0.000122899 0.000001870 30 1 0.000125814 -0.000155187 0.000001749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448888 RMS 0.000136717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001221829 RMS 0.000223000 Search for a local minimum. Step number 9 out of a maximum of 169 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 6 7 8 9 DE= -2.97D-05 DEPred=-2.49D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 3.8719D+00 2.0758D-01 Trust test= 1.19D+00 RLast= 6.92D-02 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00145 0.00265 0.00291 0.00352 0.00460 Eigenvalues --- 0.00709 0.01798 0.02759 0.02822 0.02830 Eigenvalues --- 0.02845 0.02860 0.02862 0.02868 0.02871 Eigenvalues --- 0.03338 0.03553 0.03924 0.04693 0.04699 Eigenvalues --- 0.05040 0.05150 0.05251 0.05333 0.05473 Eigenvalues --- 0.05490 0.05524 0.05704 0.06092 0.08759 Eigenvalues --- 0.12304 0.15382 0.15808 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16010 0.16047 0.16153 0.16251 Eigenvalues --- 0.16821 0.17390 0.19889 0.21549 0.22001 Eigenvalues --- 0.22004 0.23459 0.24771 0.26496 0.28349 Eigenvalues --- 0.28601 0.28941 0.29192 0.30768 0.31796 Eigenvalues --- 0.31846 0.31871 0.32027 0.32103 0.32139 Eigenvalues --- 0.32172 0.32205 0.32238 0.32326 0.32334 Eigenvalues --- 0.32452 0.32914 0.33201 0.33244 0.33253 Eigenvalues --- 0.33332 0.33541 0.50318 0.50546 0.53260 Eigenvalues --- 0.55990 0.56696 0.56942 0.83877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.00538358D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35693 -0.31417 -0.05481 0.02475 -0.01270 Iteration 1 RMS(Cart)= 0.00651031 RMS(Int)= 0.00002097 Iteration 2 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88110 0.00003 -0.00072 0.00005 -0.00067 2.88043 R2 2.08010 -0.00006 -0.00007 -0.00022 -0.00029 2.07981 R3 2.94762 -0.00058 -0.00075 0.00024 -0.00051 2.94711 R4 2.95160 -0.00041 0.00000 0.00013 0.00013 2.95173 R5 2.65417 -0.00023 0.00004 -0.00001 0.00003 2.65420 R6 2.64770 -0.00032 -0.00006 -0.00023 -0.00030 2.64740 R7 2.63615 -0.00035 -0.00008 -0.00030 -0.00039 2.63577 R8 2.05526 0.00002 0.00004 -0.00004 0.00000 2.05526 R9 2.64019 -0.00031 0.00005 -0.00017 -0.00012 2.64008 R10 2.05446 0.00003 -0.00005 0.00001 -0.00004 2.05443 R11 2.63629 -0.00032 -0.00004 -0.00027 -0.00031 2.63598 R12 2.05364 0.00003 -0.00006 0.00001 -0.00005 2.05359 R13 2.64004 -0.00032 0.00001 -0.00018 -0.00017 2.63987 R14 2.05437 0.00003 -0.00005 0.00001 -0.00004 2.05433 R15 2.05583 0.00003 -0.00004 0.00002 -0.00002 2.05581 R16 2.90485 0.00000 -0.00012 -0.00021 -0.00032 2.90453 R17 2.90352 0.00013 0.00011 0.00021 0.00031 2.90383 R18 2.08064 -0.00008 -0.00001 -0.00025 -0.00026 2.08038 R19 2.06676 0.00010 0.00007 0.00003 0.00011 2.06687 R20 2.07195 0.00003 0.00002 0.00007 0.00008 2.07203 R21 2.07544 0.00005 -0.00001 0.00006 0.00005 2.07549 R22 2.06742 0.00041 0.00017 0.00029 0.00046 2.06788 R23 2.07472 -0.00005 0.00002 -0.00013 -0.00011 2.07461 R24 2.07195 0.00006 0.00000 0.00014 0.00014 2.07209 R25 2.89868 0.00002 -0.00003 0.00011 0.00008 2.89877 R26 2.07639 0.00007 -0.00004 -0.00010 -0.00014 2.07625 R27 2.07045 0.00013 0.00001 0.00024 0.00025 2.07070 R28 2.07185 0.00005 -0.00001 0.00008 0.00007 2.07192 R29 2.07279 0.00002 -0.00013 -0.00008 -0.00021 2.07257 R30 2.06844 0.00017 0.00008 0.00001 0.00009 2.06853 A1 1.86624 -0.00027 0.00043 -0.00040 0.00003 1.86627 A2 1.94292 0.00036 -0.00087 0.00027 -0.00060 1.94232 A3 1.92943 0.00074 0.00085 0.00243 0.00327 1.93270 A4 1.86107 0.00025 0.00065 -0.00024 0.00040 1.86148 A5 1.87543 0.00017 0.00081 -0.00060 0.00020 1.87563 A6 1.98239 -0.00122 -0.00167 -0.00155 -0.00322 1.97917 A7 2.11439 -0.00005 -0.00034 -0.00013 -0.00047 2.11392 A8 2.11080 0.00007 0.00027 0.00039 0.00066 2.11146 A9 2.05791 -0.00002 0.00008 -0.00026 -0.00017 2.05773 A10 2.11351 0.00001 -0.00003 0.00017 0.00014 2.11366 A11 2.08813 -0.00001 -0.00018 -0.00014 -0.00033 2.08780 A12 2.08154 0.00000 0.00021 -0.00003 0.00018 2.08172 A13 2.09886 -0.00001 -0.00003 -0.00003 -0.00006 2.09880 A14 2.08914 0.00000 0.00001 0.00003 0.00004 2.08918 A15 2.09519 0.00001 0.00002 0.00000 0.00002 2.09520 A16 2.08308 0.00001 0.00003 -0.00005 -0.00002 2.08306 A17 2.09950 -0.00001 -0.00005 -0.00003 -0.00008 2.09942 A18 2.10060 0.00000 0.00002 0.00008 0.00010 2.10070 A19 2.09664 0.00001 0.00001 0.00004 0.00005 2.09669 A20 2.09685 0.00000 0.00004 0.00004 0.00008 2.09694 A21 2.08969 -0.00001 -0.00005 -0.00008 -0.00013 2.08956 A22 2.11637 0.00000 -0.00007 0.00013 0.00006 2.11642 A23 2.08088 0.00000 0.00003 -0.00006 -0.00004 2.08085 A24 2.08593 0.00000 0.00004 -0.00006 -0.00002 2.08591 A25 1.94656 0.00028 -0.00016 0.00137 0.00121 1.94777 A26 1.97306 -0.00070 -0.00077 -0.00070 -0.00148 1.97158 A27 1.87060 0.00004 -0.00053 -0.00128 -0.00181 1.86879 A28 1.91122 0.00040 0.00090 0.00020 0.00110 1.91231 A29 1.88218 -0.00016 0.00004 -0.00015 -0.00011 1.88207 A30 1.87627 0.00014 0.00056 0.00052 0.00107 1.87734 A31 1.95584 -0.00015 -0.00005 -0.00053 -0.00059 1.95525 A32 1.93088 0.00005 -0.00006 0.00031 0.00024 1.93112 A33 1.93315 0.00003 0.00013 0.00008 0.00021 1.93335 A34 1.88488 0.00006 0.00016 0.00025 0.00041 1.88529 A35 1.88075 0.00002 -0.00020 -0.00014 -0.00035 1.88040 A36 1.87548 -0.00001 0.00003 0.00006 0.00009 1.87556 A37 1.96552 -0.00024 0.00025 -0.00055 -0.00030 1.96523 A38 1.93906 -0.00003 -0.00031 -0.00055 -0.00087 1.93819 A39 1.92314 0.00019 0.00009 0.00101 0.00109 1.92424 A40 1.88435 0.00004 0.00000 -0.00013 -0.00013 1.88423 A41 1.87367 0.00008 -0.00005 0.00025 0.00020 1.87387 A42 1.87454 -0.00004 0.00002 0.00000 0.00002 1.87456 A43 2.00168 -0.00100 -0.00102 -0.00104 -0.00207 1.99961 A44 1.91589 0.00017 0.00018 -0.00057 -0.00041 1.91548 A45 1.89521 0.00046 0.00001 0.00154 0.00155 1.89676 A46 1.91562 0.00026 0.00045 -0.00050 -0.00006 1.91556 A47 1.88405 0.00033 0.00045 0.00064 0.00110 1.88515 A48 1.84444 -0.00016 0.00003 0.00008 0.00011 1.84455 A49 1.93277 0.00015 0.00025 0.00074 0.00099 1.93376 A50 1.93318 -0.00007 0.00009 -0.00026 -0.00017 1.93301 A51 1.96188 -0.00015 -0.00035 -0.00029 -0.00064 1.96124 A52 1.87702 -0.00002 0.00001 -0.00005 -0.00003 1.87699 A53 1.87859 0.00006 0.00006 0.00001 0.00007 1.87866 A54 1.87707 0.00004 -0.00005 -0.00016 -0.00022 1.87685 D1 3.10968 0.00002 -0.00021 -0.00625 -0.00646 3.10322 D2 -0.01682 0.00003 -0.00154 -0.00674 -0.00828 -0.02510 D3 -1.14716 0.00035 0.00036 -0.00663 -0.00628 -1.15344 D4 2.00952 0.00036 -0.00097 -0.00713 -0.00810 2.00142 D5 1.07333 -0.00042 -0.00186 -0.00659 -0.00845 1.06488 D6 -2.05317 -0.00041 -0.00319 -0.00708 -0.01027 -2.06344 D7 -0.99282 0.00017 -0.00061 0.00289 0.00228 -0.99054 D8 3.12770 -0.00005 -0.00109 0.00209 0.00101 3.12871 D9 1.06351 0.00016 -0.00098 0.00269 0.00172 1.06523 D10 1.03669 0.00018 -0.00017 0.00241 0.00224 1.03892 D11 -1.12598 -0.00005 -0.00065 0.00161 0.00096 -1.12501 D12 3.09302 0.00016 -0.00054 0.00222 0.00167 3.09469 D13 3.09900 -0.00015 0.00028 0.00062 0.00091 3.09991 D14 0.93634 -0.00038 -0.00020 -0.00017 -0.00037 0.93597 D15 -1.12785 -0.00017 -0.00008 0.00043 0.00034 -1.12751 D16 2.37234 0.00023 -0.00571 0.00010 -0.00560 2.36674 D17 -1.74495 -0.00003 -0.00576 -0.00180 -0.00755 -1.75250 D18 0.26356 0.00013 -0.00562 -0.00116 -0.00678 0.25678 D19 0.34169 0.00006 -0.00713 -0.00038 -0.00751 0.33418 D20 2.50759 -0.00020 -0.00718 -0.00228 -0.00946 2.49813 D21 -1.76709 -0.00004 -0.00705 -0.00164 -0.00869 -1.77578 D22 -1.71232 0.00036 -0.00749 0.00122 -0.00627 -1.71859 D23 0.45358 0.00010 -0.00754 -0.00068 -0.00822 0.44536 D24 2.46209 0.00026 -0.00741 -0.00004 -0.00744 2.45464 D25 -3.12919 0.00000 -0.00095 -0.00133 -0.00228 -3.13147 D26 0.00884 -0.00002 -0.00083 -0.00149 -0.00232 0.00652 D27 -0.00225 -0.00001 0.00035 -0.00085 -0.00050 -0.00275 D28 3.13578 -0.00003 0.00046 -0.00100 -0.00054 3.13524 D29 3.12756 0.00001 0.00081 0.00146 0.00227 3.12984 D30 -0.01365 0.00001 0.00107 0.00166 0.00273 -0.01092 D31 0.00059 0.00002 -0.00048 0.00098 0.00051 0.00110 D32 -3.14063 0.00002 -0.00022 0.00118 0.00097 -3.13966 D33 0.00228 -0.00001 -0.00004 0.00011 0.00007 0.00234 D34 -3.14094 -0.00001 0.00001 0.00005 0.00005 -3.14089 D35 -3.13577 0.00001 -0.00015 0.00026 0.00011 -3.13566 D36 0.00420 0.00001 -0.00011 0.00021 0.00010 0.00430 D37 -0.00058 0.00002 -0.00015 0.00052 0.00037 -0.00022 D38 3.14014 0.00000 -0.00018 -0.00023 -0.00040 3.13974 D39 -3.14054 0.00002 -0.00020 0.00058 0.00038 -3.14016 D40 0.00018 0.00000 -0.00022 -0.00017 -0.00039 -0.00021 D41 -0.00106 -0.00001 0.00003 -0.00039 -0.00036 -0.00142 D42 3.13992 -0.00001 -0.00009 -0.00078 -0.00088 3.13905 D43 3.14140 0.00001 0.00005 0.00036 0.00041 -3.14137 D44 -0.00080 0.00000 -0.00007 -0.00004 -0.00011 -0.00091 D45 0.00105 -0.00001 0.00029 -0.00038 -0.00009 0.00097 D46 -3.14092 -0.00001 0.00003 -0.00058 -0.00054 -3.14146 D47 -3.13993 -0.00001 0.00042 0.00002 0.00043 -3.13950 D48 0.00128 -0.00001 0.00016 -0.00018 -0.00003 0.00126 D49 1.01523 0.00014 -0.00156 0.00017 -0.00140 1.01383 D50 3.11978 0.00015 -0.00144 0.00033 -0.00110 3.11868 D51 -1.08564 0.00019 -0.00136 0.00065 -0.00071 -1.08634 D52 -3.07076 -0.00026 -0.00201 0.00039 -0.00162 -3.07239 D53 -0.96621 -0.00025 -0.00189 0.00056 -0.00133 -0.96754 D54 1.11155 -0.00021 -0.00181 0.00088 -0.00093 1.11062 D55 -1.03413 0.00003 -0.00085 0.00104 0.00019 -1.03394 D56 1.07043 0.00004 -0.00072 0.00120 0.00048 1.07091 D57 -3.13499 0.00008 -0.00065 0.00152 0.00088 -3.13412 D58 -1.07058 0.00028 0.00351 0.00468 0.00819 -1.06239 D59 1.04578 0.00014 0.00346 0.00374 0.00720 1.05298 D60 3.12117 0.00020 0.00334 0.00403 0.00738 3.12855 D61 3.03067 0.00011 0.00359 0.00325 0.00684 3.03751 D62 -1.13615 -0.00003 0.00354 0.00230 0.00585 -1.13031 D63 0.93924 0.00003 0.00343 0.00260 0.00603 0.94526 D64 0.99030 0.00001 0.00276 0.00303 0.00579 0.99609 D65 3.10666 -0.00012 0.00271 0.00208 0.00479 3.11145 D66 -1.10113 -0.00007 0.00260 0.00238 0.00497 -1.09616 D67 -3.12231 -0.00017 -0.00281 0.00029 -0.00251 -3.12482 D68 -1.04138 -0.00014 -0.00257 0.00054 -0.00203 -1.04341 D69 1.05892 -0.00024 -0.00282 -0.00004 -0.00286 1.05606 D70 0.99484 0.00014 -0.00262 0.00223 -0.00038 0.99445 D71 3.07577 0.00017 -0.00238 0.00248 0.00010 3.07587 D72 -1.10712 0.00007 -0.00263 0.00190 -0.00073 -1.10785 D73 -1.00740 0.00001 -0.00313 0.00205 -0.00108 -1.00848 D74 1.07353 0.00004 -0.00289 0.00230 -0.00059 1.07294 D75 -3.10935 -0.00007 -0.00314 0.00172 -0.00143 -3.11078 Item Value Threshold Converged? Maximum Force 0.001222 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.030811 0.001800 NO RMS Displacement 0.006507 0.001200 NO Predicted change in Energy=-8.769427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030084 0.100535 -0.111908 2 6 0 -0.030973 0.036117 1.409765 3 6 0 1.111124 0.271492 2.192677 4 6 0 1.057623 0.200694 3.584638 5 6 0 -0.142729 -0.110937 4.227941 6 6 0 -1.285527 -0.349927 3.464628 7 6 0 -1.226109 -0.275624 2.070912 8 1 0 -2.123509 -0.463769 1.485440 9 1 0 -2.225807 -0.595794 3.951679 10 1 0 -0.184666 -0.167942 5.312345 11 1 0 1.955468 0.387743 4.168413 12 1 0 2.055212 0.509904 1.708192 13 1 0 -0.972849 -0.158067 -0.484130 14 6 0 0.330333 1.549063 -0.605667 15 6 0 -0.707847 2.552825 -0.079317 16 1 0 -0.753410 2.560817 1.013442 17 1 0 -0.468980 3.568533 -0.416264 18 1 0 -1.710835 2.308539 -0.454285 19 6 0 0.418334 1.654577 -2.136152 20 1 0 1.217321 1.035275 -2.555109 21 1 0 -0.526246 1.352689 -2.607191 22 1 0 0.617024 2.690880 -2.434337 23 1 0 1.311894 1.833214 -0.196089 24 6 0 1.026625 -0.964432 -0.670974 25 6 0 0.509360 -1.746680 -1.884877 26 1 0 1.248275 -2.486379 -2.214986 27 1 0 -0.411265 -2.287847 -1.634943 28 1 0 0.288349 -1.095674 -2.736663 29 1 0 1.983005 -0.483825 -0.918973 30 1 0 1.253856 -1.683699 0.123841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524260 0.000000 3 C 2.551272 1.404542 0.000000 4 C 3.838011 2.437663 1.394787 0.000000 5 C 4.348434 2.824222 2.420888 1.397068 0.000000 6 C 3.837363 2.438318 2.783515 2.409966 1.394901 7 C 2.546413 1.400945 2.403502 2.780949 2.419422 8 H 2.740059 2.152747 3.391703 3.868818 3.401366 9 H 4.699645 3.417299 3.870579 3.398533 2.156529 10 H 5.435137 3.910932 3.406538 2.159663 1.086711 11 H 4.702207 3.417562 2.151735 1.087155 2.157466 12 H 2.753450 2.160023 1.087597 2.147521 3.400812 13 H 1.100590 2.124071 3.419468 4.561404 4.784865 14 C 1.559545 2.545881 3.173728 4.461581 5.132558 15 C 2.561120 3.001557 3.697985 4.698295 5.095828 16 H 2.816605 2.655766 3.179322 3.932057 4.224240 17 H 3.516917 4.000524 4.491523 5.447942 5.934103 18 H 2.832544 3.385339 4.372576 5.331067 5.498732 19 C 2.581346 3.923622 4.596916 5.937163 6.628235 20 H 2.872717 4.275135 4.810001 6.198268 7.012368 21 H 2.846723 4.256124 5.185432 6.494189 7.000594 22 H 3.528182 4.716438 5.244696 6.528646 7.267280 23 H 2.156919 2.758915 2.861028 4.125975 5.046552 24 C 1.561986 2.539505 3.120120 4.412337 5.108347 25 C 2.604866 3.784837 4.589290 5.831677 6.361401 26 H 3.549513 4.597638 5.201168 6.394712 7.006348 27 H 2.866843 3.849114 4.849594 5.966113 6.259749 28 H 2.896023 4.309963 5.181167 6.498554 7.047073 29 H 2.192425 3.122414 3.318591 4.648378 5.581086 30 H 2.176393 2.502429 2.850128 3.945448 4.611688 6 7 8 9 10 6 C 0.000000 7 C 1.396959 0.000000 8 H 2.152292 1.087890 0.000000 9 H 1.087104 2.153878 2.471889 0.000000 10 H 2.158488 3.406330 4.300212 2.490125 0.000000 11 H 3.397576 3.868074 4.955954 4.300858 2.489486 12 H 3.871035 3.393477 4.296437 4.958117 4.297260 13 H 3.965762 2.570253 2.301452 4.630110 5.849825 14 C 4.773307 3.593893 3.800732 5.648333 6.183542 15 C 4.617275 3.590572 3.681360 5.335442 6.061874 16 H 3.842380 3.063835 3.353815 4.556905 5.123491 17 H 5.575158 4.640779 4.755355 6.285458 6.845366 18 H 4.754598 3.645473 3.408595 5.302157 6.458805 19 C 6.187884 4.912153 4.905536 7.008376 7.691897 20 H 6.664853 5.393411 5.452918 7.540147 8.081468 21 H 6.351566 5.002585 4.753988 7.050097 8.071434 22 H 6.903911 5.700400 5.729484 7.724320 8.296183 23 H 4.991347 4.003492 4.461577 5.968198 6.048732 24 C 4.777747 3.614859 3.850212 5.664197 6.156438 25 C 5.812894 4.563346 4.465075 6.547600 7.400952 26 H 6.575909 5.420233 5.399354 7.326070 8.005571 27 H 5.524988 4.294924 3.999479 6.112770 7.267060 28 H 6.441213 5.106745 4.903317 7.162735 8.116092 29 H 5.469660 4.391033 4.758683 6.438159 6.605142 30 H 4.403211 3.453112 3.840413 5.286202 5.593517 11 12 13 14 15 11 H 0.000000 12 H 2.465271 0.000000 13 H 5.524410 3.797580 0.000000 14 C 5.175092 3.067409 2.151126 0.000000 15 C 5.461140 3.873398 2.753731 1.537010 0.000000 16 H 4.691921 3.546446 3.111785 2.195372 1.093738 17 H 6.083966 4.498896 3.761121 2.180145 1.096472 18 H 6.204883 4.700479 2.574812 2.183137 1.098300 19 C 6.611746 4.332276 2.819617 1.536639 2.511115 20 H 6.794845 4.376506 3.241892 2.202510 3.484075 21 H 7.280031 5.098700 2.643714 2.185953 2.804185 22 H 7.119845 4.897508 3.800987 2.174850 2.705635 23 H 4.642462 2.435149 3.044375 1.100890 2.147284 24 C 5.109873 2.981960 2.164031 2.608973 3.966050 25 C 6.579462 4.515747 2.585097 3.539823 4.819480 26 H 7.036226 5.002017 3.653804 4.440418 5.812148 27 H 6.814628 5.008739 2.485098 4.041194 5.093137 28 H 7.256713 5.045435 2.746567 3.396695 4.622276 29 H 5.161578 2.809752 3.005375 2.638582 4.143301 30 H 4.598010 2.822097 2.766839 3.440323 4.673081 16 17 18 19 20 16 H 0.000000 17 H 1.772132 0.000000 18 H 1.770460 1.769529 0.000000 19 C 3.480545 2.721868 2.791004 0.000000 20 H 4.352656 3.719633 3.822141 1.094277 0.000000 21 H 3.823632 3.116634 2.636647 1.097837 1.772989 22 H 3.712437 2.454037 3.079890 1.096502 1.765212 23 H 2.501570 2.496262 3.070748 2.143410 2.492113 24 C 4.293386 4.780113 4.272350 3.062021 2.754116 25 C 5.343161 5.600488 4.839490 3.411741 2.947828 26 H 6.316935 6.545710 5.903188 4.224042 3.538175 27 H 5.535390 5.982114 4.920325 4.059821 3.813415 28 H 5.340269 5.264278 4.560115 2.818047 2.331715 29 H 4.526813 4.763040 4.653781 2.915901 2.360270 30 H 4.778747 5.553901 5.006155 4.117007 3.817189 21 22 23 24 25 21 H 0.000000 22 H 1.768531 0.000000 23 H 3.069704 2.495635 0.000000 24 C 3.395496 4.079036 2.851967 0.000000 25 C 3.346686 4.472744 4.038775 1.533961 0.000000 26 H 4.247492 5.220211 4.768529 2.179317 1.096412 27 H 3.769879 5.146274 4.692837 2.179034 1.096758 28 H 2.583566 3.812797 4.010056 2.197577 1.094620 29 H 3.538249 3.773723 2.518257 1.098704 2.167811 30 H 4.454992 5.107522 3.531911 1.095769 2.143173 26 27 28 29 30 26 H 0.000000 27 H 1.769162 0.000000 28 H 1.768520 1.767631 0.000000 29 H 2.495937 3.082148 2.559338 0.000000 30 H 2.472739 2.496186 3.075786 1.748948 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.854036 -0.210651 0.222030 2 6 0 0.664073 -0.150012 0.099421 3 6 0 1.291006 -0.140281 -1.157400 4 6 0 2.680636 -0.096869 -1.269102 5 6 0 3.478271 -0.064893 -0.122562 6 6 0 2.871159 -0.076560 1.133236 7 6 0 1.478803 -0.118122 1.238651 8 1 0 1.015886 -0.126751 2.223099 9 1 0 3.479464 -0.054413 2.033942 10 1 0 4.561070 -0.032803 -0.208910 11 1 0 3.141935 -0.089530 -2.253508 12 1 0 0.685569 -0.170377 -2.060399 13 1 0 -1.087555 -0.246999 1.296947 14 6 0 -1.519331 1.084640 -0.336348 15 6 0 -0.986042 2.342955 0.366963 16 1 0 0.098938 2.439440 0.268120 17 1 0 -1.446446 3.245078 -0.053102 18 1 0 -1.223697 2.320285 1.439002 19 6 0 -3.053175 1.056701 -0.248028 20 1 0 -3.492586 0.235634 -0.822665 21 1 0 -3.386454 0.957411 0.793276 22 1 0 -3.472932 1.991161 -0.639059 23 1 0 -1.249089 1.153511 -1.401330 24 6 0 -1.409065 -1.520567 -0.422845 25 6 0 -2.475622 -2.240328 0.412280 26 1 0 -2.808636 -3.157228 -0.088236 27 1 0 -2.074557 -2.525689 1.392380 28 1 0 -3.358985 -1.617678 0.585980 29 1 0 -1.806065 -1.302277 -1.423790 30 1 0 -0.575925 -2.214856 -0.579531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4611568 0.5867136 0.5107196 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 698.3294710284 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.63D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002827 -0.000084 0.000643 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.127357336 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0102 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 -0.000060646 -0.000272158 -0.000208740 2 6 -0.000044167 0.000063702 0.000342767 3 6 -0.000203295 -0.000032035 0.000088956 4 6 -0.000199251 -0.000045981 -0.000108310 5 6 0.000032278 0.000005045 -0.000254706 6 6 0.000204793 0.000038656 -0.000133037 7 6 0.000187287 -0.000001811 0.000117646 8 1 -0.000035817 -0.000001512 -0.000021871 9 1 -0.000046255 0.000010625 0.000019534 10 1 -0.000014049 0.000010237 0.000044692 11 1 0.000034893 -0.000010499 0.000024229 12 1 0.000037412 -0.000016120 0.000000687 13 1 -0.000032482 -0.000035771 0.000002710 14 6 0.000059363 -0.000014641 -0.000067666 15 6 -0.000000211 0.000082096 -0.000069593 16 1 0.000038318 -0.000041480 0.000056787 17 1 0.000001468 -0.000001799 0.000006968 18 1 -0.000029796 -0.000010040 -0.000022569 19 6 -0.000085936 0.000011545 -0.000017696 20 1 0.000071086 -0.000240373 0.000000487 21 1 0.000005271 0.000014993 -0.000012050 22 1 0.000011166 0.000003894 -0.000014563 23 1 0.000042646 0.000009086 -0.000020556 24 6 0.000064681 0.000220172 0.000421916 25 6 0.000058240 0.000209090 -0.000165055 26 1 -0.000004173 -0.000033579 -0.000017903 27 1 -0.000075242 -0.000027795 0.000060336 28 1 -0.000112318 0.000157275 -0.000027254 29 1 0.000051909 0.000063317 0.000020854 30 1 0.000042825 -0.000114139 -0.000047000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421916 RMS 0.000106339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718300 RMS 0.000133251 Search for a local minimum. Step number 10 out of a maximum of 169 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 6 7 8 9 10 DE= -1.42D-05 DEPred=-8.77D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 3.8719D+00 1.1253D-01 Trust test= 1.62D+00 RLast= 3.75D-02 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00157 0.00267 0.00298 0.00353 0.00409 Eigenvalues --- 0.00694 0.01838 0.02743 0.02823 0.02830 Eigenvalues --- 0.02847 0.02861 0.02865 0.02867 0.02874 Eigenvalues --- 0.03351 0.03535 0.03958 0.04695 0.04699 Eigenvalues --- 0.05065 0.05123 0.05258 0.05336 0.05451 Eigenvalues --- 0.05492 0.05522 0.05635 0.06087 0.08783 Eigenvalues --- 0.12477 0.15356 0.15825 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16008 0.16026 0.16058 0.16150 0.16447 Eigenvalues --- 0.16558 0.17180 0.19809 0.21561 0.21995 Eigenvalues --- 0.22003 0.23459 0.24647 0.26523 0.28410 Eigenvalues --- 0.28618 0.28922 0.29258 0.31377 0.31855 Eigenvalues --- 0.31886 0.31932 0.32081 0.32112 0.32144 Eigenvalues --- 0.32187 0.32235 0.32291 0.32329 0.32404 Eigenvalues --- 0.32454 0.33109 0.33243 0.33253 0.33323 Eigenvalues --- 0.33517 0.34396 0.48534 0.50329 0.50625 Eigenvalues --- 0.55994 0.56687 0.56973 0.60258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.50866809D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70618 -0.74228 0.09983 -0.06093 -0.00280 Iteration 1 RMS(Cart)= 0.00578740 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88043 0.00012 -0.00050 0.00013 -0.00037 2.88006 R2 2.07981 0.00004 -0.00016 0.00021 0.00005 2.07986 R3 2.94711 -0.00011 -0.00010 0.00048 0.00038 2.94749 R4 2.95173 -0.00039 0.00016 -0.00106 -0.00090 2.95083 R5 2.65420 -0.00018 0.00001 -0.00017 -0.00016 2.65404 R6 2.64740 -0.00020 -0.00020 -0.00018 -0.00038 2.64702 R7 2.63577 -0.00019 -0.00027 -0.00013 -0.00041 2.63536 R8 2.05526 0.00003 0.00002 0.00007 0.00009 2.05535 R9 2.64008 -0.00021 -0.00008 -0.00018 -0.00026 2.63982 R10 2.05443 0.00004 -0.00001 0.00007 0.00006 2.05448 R11 2.63598 -0.00019 -0.00023 -0.00011 -0.00034 2.63565 R12 2.05359 0.00004 -0.00002 0.00007 0.00006 2.05364 R13 2.63987 -0.00022 -0.00011 -0.00021 -0.00032 2.63955 R14 2.05433 0.00004 -0.00001 0.00007 0.00005 2.05438 R15 2.05581 0.00004 0.00000 0.00007 0.00007 2.05588 R16 2.90453 0.00001 -0.00026 0.00000 -0.00026 2.90427 R17 2.90383 0.00003 0.00019 -0.00003 0.00016 2.90399 R18 2.08038 0.00003 -0.00012 0.00020 0.00008 2.08046 R19 2.06687 0.00006 0.00005 0.00009 0.00014 2.06701 R20 2.07203 -0.00001 0.00010 -0.00012 -0.00002 2.07201 R21 2.07549 0.00004 0.00004 0.00007 0.00011 2.07559 R22 2.06788 0.00018 0.00021 0.00001 0.00022 2.06810 R23 2.07461 0.00000 -0.00002 0.00003 0.00001 2.07462 R24 2.07209 0.00001 0.00012 -0.00009 0.00003 2.07212 R25 2.89877 0.00000 -0.00003 0.00029 0.00026 2.89902 R26 2.07625 0.00007 -0.00019 0.00026 0.00007 2.07632 R27 2.07070 0.00005 0.00019 0.00001 0.00021 2.07091 R28 2.07192 0.00003 0.00007 0.00000 0.00007 2.07199 R29 2.07257 0.00009 -0.00016 0.00028 0.00012 2.07270 R30 2.06853 0.00014 0.00013 -0.00006 0.00007 2.06860 A1 1.86627 -0.00015 0.00018 -0.00004 0.00014 1.86641 A2 1.94232 0.00036 -0.00033 -0.00032 -0.00065 1.94167 A3 1.93270 0.00026 0.00221 -0.00079 0.00142 1.93412 A4 1.86148 0.00008 0.00004 0.00091 0.00094 1.86242 A5 1.87563 0.00014 -0.00014 0.00041 0.00026 1.87589 A6 1.97917 -0.00068 -0.00193 -0.00006 -0.00198 1.97719 A7 2.11392 0.00002 -0.00030 0.00003 -0.00028 2.11365 A8 2.11146 -0.00003 0.00049 -0.00019 0.00030 2.11176 A9 2.05773 0.00001 -0.00017 0.00016 -0.00001 2.05772 A10 2.11366 0.00000 0.00013 -0.00007 0.00006 2.11371 A11 2.08780 0.00002 -0.00022 0.00011 -0.00011 2.08769 A12 2.08172 -0.00001 0.00010 -0.00004 0.00006 2.08178 A13 2.09880 -0.00001 -0.00004 -0.00005 -0.00008 2.09872 A14 2.08918 0.00001 0.00004 0.00000 0.00004 2.08922 A15 2.09520 0.00000 0.00000 0.00005 0.00004 2.09525 A16 2.08306 0.00001 -0.00002 0.00006 0.00004 2.08310 A17 2.09942 0.00000 -0.00005 0.00000 -0.00005 2.09937 A18 2.10070 -0.00001 0.00008 -0.00006 0.00001 2.10071 A19 2.09669 0.00001 0.00003 0.00002 0.00005 2.09674 A20 2.09694 0.00000 0.00006 0.00001 0.00006 2.09700 A21 2.08956 0.00000 -0.00008 -0.00003 -0.00011 2.08945 A22 2.11642 -0.00001 0.00007 -0.00012 -0.00004 2.11638 A23 2.08085 0.00001 -0.00001 0.00005 0.00004 2.08089 A24 2.08591 0.00000 -0.00007 0.00007 0.00000 2.08592 A25 1.94777 0.00017 0.00100 -0.00043 0.00057 1.94835 A26 1.97158 -0.00036 -0.00105 0.00058 -0.00047 1.97111 A27 1.86879 0.00005 -0.00109 0.00030 -0.00079 1.86800 A28 1.91231 0.00016 0.00037 -0.00017 0.00020 1.91251 A29 1.88207 -0.00008 -0.00003 0.00000 -0.00004 1.88203 A30 1.87734 0.00006 0.00081 -0.00029 0.00052 1.87786 A31 1.95525 -0.00008 -0.00023 -0.00030 -0.00053 1.95472 A32 1.93112 0.00003 0.00011 -0.00008 0.00002 1.93114 A33 1.93335 0.00000 0.00018 0.00000 0.00018 1.93353 A34 1.88529 0.00003 0.00015 0.00017 0.00032 1.88561 A35 1.88040 0.00003 -0.00020 0.00013 -0.00007 1.88033 A36 1.87556 0.00000 -0.00001 0.00011 0.00011 1.87567 A37 1.96523 -0.00014 0.00011 -0.00038 -0.00027 1.96496 A38 1.93819 0.00002 -0.00072 0.00035 -0.00037 1.93782 A39 1.92424 0.00006 0.00066 -0.00026 0.00040 1.92464 A40 1.88423 0.00001 -0.00015 0.00011 -0.00004 1.88419 A41 1.87387 0.00008 0.00010 0.00016 0.00025 1.87412 A42 1.87456 -0.00002 0.00001 0.00004 0.00004 1.87461 A43 1.99961 -0.00072 -0.00138 -0.00058 -0.00196 1.99765 A44 1.91548 0.00014 -0.00007 0.00005 -0.00002 1.91546 A45 1.89676 0.00033 0.00079 0.00037 0.00117 1.89793 A46 1.91556 0.00018 -0.00032 0.00077 0.00044 1.91600 A47 1.88515 0.00022 0.00096 -0.00056 0.00039 1.88554 A48 1.84455 -0.00011 0.00018 -0.00002 0.00016 1.84471 A49 1.93376 0.00008 0.00067 -0.00002 0.00065 1.93441 A50 1.93301 -0.00007 0.00006 -0.00043 -0.00037 1.93263 A51 1.96124 -0.00011 -0.00065 0.00043 -0.00022 1.96101 A52 1.87699 0.00000 0.00007 -0.00017 -0.00010 1.87688 A53 1.87866 0.00006 0.00000 0.00037 0.00037 1.87903 A54 1.87685 0.00004 -0.00014 -0.00018 -0.00032 1.87654 D1 3.10322 -0.00001 -0.00495 -0.00184 -0.00678 3.09644 D2 -0.02510 0.00001 -0.00671 -0.00142 -0.00813 -0.03323 D3 -1.15344 0.00019 -0.00497 -0.00095 -0.00592 -1.15936 D4 2.00142 0.00021 -0.00673 -0.00053 -0.00726 1.99416 D5 1.06488 -0.00023 -0.00605 -0.00189 -0.00794 1.05695 D6 -2.06344 -0.00021 -0.00781 -0.00147 -0.00928 -2.07272 D7 -0.99054 0.00003 0.00471 -0.00310 0.00161 -0.98893 D8 3.12871 -0.00004 0.00425 -0.00299 0.00126 3.12997 D9 1.06523 0.00006 0.00457 -0.00316 0.00141 1.06663 D10 1.03892 0.00009 0.00477 -0.00279 0.00199 1.04091 D11 -1.12501 0.00002 0.00431 -0.00267 0.00164 -1.12338 D12 3.09469 0.00012 0.00463 -0.00285 0.00178 3.09647 D13 3.09991 -0.00008 0.00352 -0.00173 0.00179 3.10170 D14 0.93597 -0.00015 0.00305 -0.00161 0.00144 0.93741 D15 -1.12751 -0.00004 0.00337 -0.00179 0.00158 -1.12592 D16 2.36674 0.00011 -0.00200 0.00639 0.00440 2.37114 D17 -1.75250 -0.00006 -0.00350 0.00702 0.00352 -1.74898 D18 0.25678 0.00007 -0.00289 0.00723 0.00434 0.26113 D19 0.33418 0.00007 -0.00332 0.00663 0.00331 0.33749 D20 2.49813 -0.00010 -0.00482 0.00725 0.00243 2.50055 D21 -1.77578 0.00003 -0.00421 0.00746 0.00326 -1.77252 D22 -1.71859 0.00028 -0.00214 0.00527 0.00313 -1.71546 D23 0.44536 0.00010 -0.00365 0.00590 0.00225 0.44761 D24 2.45464 0.00023 -0.00304 0.00611 0.00308 2.45772 D25 -3.13147 0.00002 -0.00200 0.00039 -0.00160 -3.13307 D26 0.00652 0.00000 -0.00188 0.00001 -0.00187 0.00465 D27 -0.00275 0.00000 -0.00028 -0.00002 -0.00030 -0.00305 D28 3.13524 -0.00002 -0.00017 -0.00040 -0.00057 3.13468 D29 3.12984 -0.00001 0.00193 -0.00015 0.00178 3.13162 D30 -0.01092 -0.00002 0.00232 -0.00035 0.00197 -0.00895 D31 0.00110 0.00001 0.00023 0.00026 0.00048 0.00158 D32 -3.13966 0.00000 0.00061 0.00006 0.00067 -3.13899 D33 0.00234 -0.00001 0.00010 -0.00019 -0.00009 0.00226 D34 -3.14089 -0.00001 0.00009 -0.00031 -0.00022 -3.14111 D35 -3.13566 0.00001 -0.00002 0.00019 0.00018 -3.13548 D36 0.00430 0.00001 -0.00003 0.00007 0.00004 0.00434 D37 -0.00022 0.00001 0.00015 0.00015 0.00030 0.00009 D38 3.13974 0.00001 -0.00037 0.00040 0.00004 3.13978 D39 -3.14016 0.00001 0.00016 0.00028 0.00044 -3.13973 D40 -0.00021 0.00001 -0.00035 0.00053 0.00017 -0.00004 D41 -0.00142 0.00000 -0.00021 0.00008 -0.00012 -0.00154 D42 3.13905 0.00000 -0.00062 0.00027 -0.00035 3.13870 D43 -3.14137 0.00000 0.00031 -0.00017 0.00014 -3.14123 D44 -0.00091 0.00000 -0.00010 0.00002 -0.00008 -0.00099 D45 0.00097 -0.00001 0.00002 -0.00030 -0.00028 0.00069 D46 -3.14146 0.00000 -0.00037 -0.00009 -0.00046 3.14126 D47 -3.13950 -0.00002 0.00043 -0.00048 -0.00005 -3.13955 D48 0.00126 -0.00001 0.00004 -0.00028 -0.00024 0.00101 D49 1.01383 0.00011 -0.00001 -0.00036 -0.00037 1.01346 D50 3.11868 0.00010 0.00010 -0.00041 -0.00031 3.11837 D51 -1.08634 0.00012 0.00027 -0.00032 -0.00005 -1.08639 D52 -3.07239 -0.00012 -0.00037 -0.00005 -0.00042 -3.07281 D53 -0.96754 -0.00012 -0.00027 -0.00009 -0.00036 -0.96790 D54 1.11062 -0.00011 -0.00009 0.00000 -0.00010 1.11053 D55 -1.03394 -0.00001 0.00076 -0.00048 0.00028 -1.03366 D56 1.07091 -0.00001 0.00087 -0.00053 0.00035 1.07126 D57 -3.13412 0.00001 0.00105 -0.00044 0.00061 -3.13351 D58 -1.06239 0.00014 0.00451 -0.00058 0.00393 -1.05846 D59 1.05298 0.00006 0.00388 -0.00045 0.00343 1.05640 D60 3.12855 0.00009 0.00385 -0.00035 0.00350 3.13205 D61 3.03751 0.00005 0.00369 -0.00032 0.00337 3.04088 D62 -1.13031 -0.00002 0.00306 -0.00019 0.00287 -1.12744 D63 0.94526 0.00001 0.00303 -0.00008 0.00295 0.94821 D64 0.99609 0.00003 0.00308 -0.00007 0.00301 0.99910 D65 3.11145 -0.00005 0.00245 0.00006 0.00251 3.11397 D66 -1.09616 -0.00002 0.00242 0.00017 0.00259 -1.09357 D67 -3.12482 -0.00011 -0.00248 -0.00117 -0.00365 -3.12847 D68 -1.04341 -0.00010 -0.00192 -0.00168 -0.00360 -1.04701 D69 1.05606 -0.00017 -0.00250 -0.00192 -0.00442 1.05164 D70 0.99445 0.00008 -0.00110 -0.00142 -0.00252 0.99194 D71 3.07587 0.00010 -0.00055 -0.00192 -0.00247 3.07340 D72 -1.10785 0.00003 -0.00113 -0.00216 -0.00329 -1.11113 D73 -1.00848 0.00000 -0.00167 -0.00149 -0.00316 -1.01163 D74 1.07294 0.00002 -0.00111 -0.00199 -0.00311 1.06983 D75 -3.11078 -0.00006 -0.00169 -0.00224 -0.00393 -3.11470 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.026902 0.001800 NO RMS Displacement 0.005786 0.001200 NO Predicted change in Energy=-5.125267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030156 0.097395 -0.111184 2 6 0 -0.031177 0.034108 1.410330 3 6 0 1.112094 0.264897 2.192744 4 6 0 1.058310 0.197092 3.584628 5 6 0 -0.143603 -0.106779 4.228431 6 6 0 -1.287461 -0.341382 3.465671 7 6 0 -1.227689 -0.270316 2.071973 8 1 0 -2.125995 -0.455452 1.486863 9 1 0 -2.229028 -0.581558 3.953140 10 1 0 -0.185822 -0.161434 5.312974 11 1 0 1.957222 0.380289 4.168039 12 1 0 2.057476 0.497107 1.707662 13 1 0 -0.972037 -0.163848 -0.483628 14 6 0 0.328464 1.546478 -0.605129 15 6 0 -0.709601 2.549708 -0.077932 16 1 0 -0.753894 2.557191 1.014958 17 1 0 -0.471457 3.565522 -0.415027 18 1 0 -1.712967 2.305005 -0.451781 19 6 0 0.414997 1.651503 -2.135817 20 1 0 1.211893 1.029714 -2.555372 21 1 0 -0.530981 1.351663 -2.605374 22 1 0 0.615853 2.687163 -2.434846 23 1 0 1.310209 1.830848 -0.196034 24 6 0 1.029843 -0.963584 -0.670882 25 6 0 0.514406 -1.741745 -1.888355 26 1 0 1.255354 -2.477284 -2.223287 27 1 0 -0.404071 -2.287397 -1.639985 28 1 0 0.289609 -1.087025 -2.736340 29 1 0 1.985570 -0.480131 -0.916013 30 1 0 1.257462 -1.685445 0.121619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524064 0.000000 3 C 2.550829 1.404459 0.000000 4 C 3.837456 2.437442 1.394572 0.000000 5 C 4.347889 2.823860 2.420525 1.396930 0.000000 6 C 3.836995 2.437965 2.783125 2.409720 1.394723 7 C 2.546284 1.400745 2.403253 2.780718 2.419153 8 H 2.740142 2.152623 3.391517 3.868621 3.401124 9 H 4.699321 3.416939 3.870216 3.398336 2.156432 10 H 5.434624 3.910600 3.406197 2.159534 1.086740 11 H 4.701634 3.417387 2.151592 1.087185 2.157394 12 H 2.752817 2.159919 1.087646 2.147404 3.400545 13 H 1.100615 2.124025 3.419122 4.561064 4.784670 14 C 1.559747 2.545325 3.175629 4.461792 5.130245 15 C 2.561676 3.000570 3.700662 4.698368 5.091369 16 H 2.816652 2.654164 3.181777 3.931585 4.218484 17 H 3.517363 3.999582 4.494690 5.448280 5.929164 18 H 2.833377 3.384205 4.374531 5.330654 5.493996 19 C 2.581180 3.923033 4.598376 5.937394 6.626254 20 H 2.870501 4.273551 4.810354 6.198100 7.010632 21 H 2.847639 4.255776 5.186781 6.494229 6.998429 22 H 3.528363 4.716219 5.246734 6.529188 7.265132 23 H 2.156523 2.758259 2.863165 4.126259 5.044190 24 C 1.561510 2.540196 3.117096 4.411049 5.110221 25 C 2.602935 3.785847 4.586852 5.831678 6.365624 26 H 3.548389 4.600590 5.200136 6.397109 7.014346 27 H 2.865837 3.851345 4.847966 5.967230 6.265880 28 H 2.891646 4.307519 5.176876 6.495730 7.046744 29 H 2.192015 3.121471 3.313970 4.644805 5.580151 30 H 2.176924 2.505640 2.848600 3.946649 4.617475 6 7 8 9 10 6 C 0.000000 7 C 1.396789 0.000000 8 H 2.152169 1.087925 0.000000 9 H 1.087133 2.153680 2.471647 0.000000 10 H 2.158360 3.406088 4.299982 2.490049 0.000000 11 H 3.397366 3.867873 4.955787 4.300700 2.489373 12 H 3.870693 3.393225 4.296225 4.957803 4.297015 13 H 3.965852 2.570563 2.302062 4.630272 5.849679 14 C 4.769345 3.590157 3.795856 5.643325 6.181052 15 C 4.609713 3.583719 3.672293 5.325695 6.056939 16 H 3.833069 3.055578 3.343856 4.545402 5.117282 17 H 5.566829 4.633650 4.745831 6.274409 6.839722 18 H 4.746667 3.638283 3.398390 5.291681 6.453518 19 C 6.184385 4.908900 4.900990 7.003772 7.689747 20 H 6.661804 5.390172 5.448566 7.536369 8.079809 21 H 6.347934 4.999380 4.749331 7.045198 8.069005 22 H 6.900058 5.697082 5.724820 7.719083 8.293727 23 H 4.987440 3.999959 4.457219 5.963349 6.046194 24 C 4.782061 3.619438 3.856601 5.669900 6.158557 25 C 5.820081 4.569923 4.474189 6.557097 7.405866 26 H 6.587279 5.430053 5.411704 7.340501 8.014699 27 H 5.534897 4.304138 4.012260 6.125635 7.273995 28 H 6.442677 5.107748 4.906065 7.165764 8.116294 29 H 5.470937 4.392849 4.762289 6.440635 6.604302 30 H 4.412009 3.461568 3.850267 5.296672 5.599629 11 12 13 14 15 11 H 0.000000 12 H 2.465188 0.000000 13 H 5.524007 3.796916 0.000000 14 C 5.176484 3.072404 2.152041 0.000000 15 C 5.463204 3.880494 2.756238 1.536875 0.000000 16 H 4.693717 3.553532 3.114065 2.194931 1.093813 17 H 6.086764 4.507382 3.763441 2.180035 1.096460 18 H 6.206251 4.706159 2.577833 2.183190 1.098356 19 C 6.613096 4.336208 2.819413 1.536724 2.511250 20 H 6.795699 4.378600 3.238250 2.202484 3.484283 21 H 7.281061 5.102221 2.644449 2.185767 2.802709 22 H 7.121730 4.902550 3.802225 2.175228 2.707538 23 H 4.644123 2.441584 3.044695 1.100931 2.147170 24 C 5.106974 2.974411 2.163831 2.607042 3.964905 25 C 6.577588 4.508311 2.583124 3.534636 4.815848 26 H 7.036149 4.994274 3.652352 4.434887 5.808119 27 H 6.813619 5.001942 2.483789 4.038085 5.092243 28 H 7.252889 5.038253 2.742028 3.388054 4.614258 29 H 5.156425 2.800685 3.005734 2.636246 4.140803 30 H 4.596785 2.814088 2.766270 3.440426 4.673936 16 17 18 19 20 16 H 0.000000 17 H 1.772388 0.000000 18 H 1.770520 1.769633 0.000000 19 C 3.480511 2.722202 2.791284 0.000000 20 H 4.352557 3.720896 3.821815 1.094391 0.000000 21 H 3.822276 3.114857 2.635131 1.097844 1.773065 22 H 3.714060 2.456303 3.082531 1.096519 1.765483 23 H 2.500918 2.496275 3.070801 2.143904 2.493583 24 C 4.291810 4.778302 4.272550 3.059861 2.749123 25 C 5.340287 5.595508 4.837470 3.403712 2.934686 26 H 6.314210 6.539663 5.900801 4.214349 3.522954 27 H 5.535444 5.980111 4.920894 4.053598 3.801644 28 H 5.333053 5.254895 4.553613 2.806401 2.316018 29 H 4.523122 4.759756 4.653135 2.915216 2.359174 30 H 4.779495 5.554261 5.007587 4.115943 3.813193 21 22 23 24 25 21 H 0.000000 22 H 1.768578 0.000000 23 H 3.069938 2.495533 0.000000 24 C 3.396881 4.075649 2.848322 0.000000 25 C 3.343071 4.463650 4.032453 1.534096 0.000000 26 H 4.242384 5.208190 4.761593 2.179932 1.096450 27 H 3.767073 5.139874 4.688677 2.178933 1.096824 28 H 2.576377 3.800241 4.001095 2.197567 1.094655 29 H 3.541530 3.770243 2.512987 1.098741 2.168282 30 H 4.456349 5.105574 3.531006 1.095880 2.143665 26 27 28 29 30 26 H 0.000000 27 H 1.769178 0.000000 28 H 1.768815 1.767507 0.000000 29 H 2.496158 3.082326 2.560898 0.000000 30 H 2.474995 2.495253 3.076163 1.749173 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.853502 -0.210840 0.223983 2 6 0 0.664459 -0.152174 0.101011 3 6 0 1.291255 -0.156896 -1.155814 4 6 0 2.680609 -0.113381 -1.268206 5 6 0 3.478178 -0.066685 -0.122293 6 6 0 2.871264 -0.064153 1.133455 7 6 0 1.479142 -0.106115 1.239544 8 1 0 1.016360 -0.104035 2.224130 9 1 0 3.479582 -0.030789 2.033840 10 1 0 4.560963 -0.034463 -0.209137 11 1 0 3.141836 -0.117603 -2.252698 12 1 0 0.685664 -0.198736 -2.058302 13 1 0 -1.087131 -0.242098 1.299062 14 6 0 -1.516881 1.082521 -0.341664 15 6 0 -0.980846 2.344425 0.352779 16 1 0 0.104320 2.437803 0.252172 17 1 0 -1.439975 3.244556 -0.072883 18 1 0 -1.217361 2.329348 1.425262 19 6 0 -3.050759 1.057364 -0.251632 20 1 0 -3.491506 0.231038 -0.817866 21 1 0 -3.382784 0.968257 0.790999 22 1 0 -3.470122 1.988488 -0.651003 23 1 0 -1.247041 1.143698 -1.407258 24 6 0 -1.411837 -1.521353 -0.415651 25 6 0 -2.483611 -2.230427 0.422181 26 1 0 -2.823389 -3.147107 -0.074258 27 1 0 -2.084327 -2.514523 1.403448 28 1 0 -3.362239 -1.600479 0.593790 29 1 0 -1.805867 -1.306342 -1.418518 30 1 0 -0.581808 -2.220723 -0.566935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4636572 0.5865916 0.5108547 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 698.4490666971 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.63D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003490 0.000019 0.000666 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.127366471 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0102 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 0.000023742 -0.000106880 -0.000175884 2 6 0.000071068 0.000039529 0.000273388 3 6 -0.000085196 -0.000005640 -0.000050078 4 6 -0.000077037 -0.000022716 0.000008661 5 6 0.000048019 -0.000008963 -0.000065408 6 6 0.000038433 -0.000019920 -0.000055311 7 6 0.000042033 -0.000051987 0.000016720 8 1 -0.000021694 0.000027872 -0.000009597 9 1 -0.000027011 0.000014625 0.000022166 10 1 -0.000017986 0.000011736 0.000028341 11 1 0.000016710 -0.000009578 0.000017016 12 1 0.000007837 0.000003027 0.000019118 13 1 -0.000005138 0.000017105 -0.000010847 14 6 -0.000007094 -0.000034478 -0.000111684 15 6 -0.000049886 0.000060245 -0.000007576 16 1 0.000022913 0.000012487 -0.000001260 17 1 -0.000005173 0.000006063 0.000015163 18 1 0.000008360 -0.000003889 -0.000020258 19 6 -0.000004100 0.000016127 0.000008290 20 1 0.000018374 -0.000087467 0.000016632 21 1 0.000015463 0.000008867 -0.000023816 22 1 0.000001353 0.000002406 0.000013506 23 1 0.000029396 0.000015992 -0.000057161 24 6 -0.000040732 0.000035258 0.000314088 25 6 0.000080273 0.000083840 -0.000153178 26 1 -0.000006997 -0.000009502 -0.000011820 27 1 -0.000038408 -0.000015140 0.000058203 28 1 -0.000060531 0.000058746 0.000005214 29 1 0.000028165 0.000026760 0.000011738 30 1 -0.000005157 -0.000064525 -0.000074363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314088 RMS 0.000063274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280206 RMS 0.000056885 Search for a local minimum. Step number 11 out of a maximum of 169 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 6 7 8 9 10 11 DE= -9.13D-06 DEPred=-5.13D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 3.8719D+00 7.9566D-02 Trust test= 1.78D+00 RLast= 2.65D-02 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00167 0.00265 0.00292 0.00330 0.00437 Eigenvalues --- 0.00662 0.01859 0.02810 0.02826 0.02828 Eigenvalues --- 0.02845 0.02861 0.02865 0.02868 0.02879 Eigenvalues --- 0.03342 0.03489 0.03998 0.04666 0.04702 Eigenvalues --- 0.05001 0.05159 0.05274 0.05335 0.05400 Eigenvalues --- 0.05491 0.05532 0.05551 0.06118 0.08729 Eigenvalues --- 0.12078 0.15504 0.15807 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16012 0.16048 0.16067 0.16161 0.16218 Eigenvalues --- 0.16897 0.17240 0.20057 0.21326 0.21998 Eigenvalues --- 0.22002 0.23461 0.24709 0.26543 0.28191 Eigenvalues --- 0.28605 0.28911 0.29266 0.31403 0.31854 Eigenvalues --- 0.31866 0.31934 0.32014 0.32099 0.32138 Eigenvalues --- 0.32178 0.32230 0.32269 0.32321 0.32392 Eigenvalues --- 0.32454 0.33136 0.33243 0.33253 0.33328 Eigenvalues --- 0.33490 0.35486 0.40725 0.50322 0.50587 Eigenvalues --- 0.55943 0.56581 0.56980 0.58372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.08485368D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78433 -1.05445 0.13031 0.07028 0.06953 Iteration 1 RMS(Cart)= 0.00576627 RMS(Int)= 0.00001520 Iteration 2 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88006 0.00021 0.00023 0.00028 0.00051 2.88058 R2 2.07986 0.00000 0.00010 -0.00013 -0.00004 2.07983 R3 2.94749 0.00004 0.00054 -0.00010 0.00044 2.94794 R4 2.95083 -0.00016 -0.00075 0.00008 -0.00068 2.95015 R5 2.65404 -0.00008 -0.00010 -0.00007 -0.00018 2.65387 R6 2.64702 -0.00003 -0.00017 0.00007 -0.00010 2.64693 R7 2.63536 0.00000 -0.00015 0.00008 -0.00007 2.63529 R8 2.05535 0.00000 0.00004 -0.00004 0.00000 2.05535 R9 2.63982 -0.00007 -0.00016 -0.00001 -0.00017 2.63965 R10 2.05448 0.00002 0.00005 -0.00001 0.00005 2.05453 R11 2.63565 -0.00003 -0.00012 0.00003 -0.00009 2.63555 R12 2.05364 0.00003 0.00006 0.00000 0.00006 2.05370 R13 2.63955 -0.00004 -0.00018 0.00005 -0.00014 2.63941 R14 2.05438 0.00003 0.00006 0.00000 0.00006 2.05444 R15 2.05588 0.00002 0.00006 -0.00003 0.00003 2.05591 R16 2.90427 0.00007 -0.00004 0.00023 0.00019 2.90446 R17 2.90399 -0.00002 0.00001 0.00004 0.00005 2.90404 R18 2.08046 0.00001 0.00007 -0.00009 -0.00002 2.08044 R19 2.06701 0.00000 0.00008 0.00000 0.00008 2.06708 R20 2.07201 0.00000 -0.00009 0.00007 -0.00002 2.07199 R21 2.07559 0.00000 0.00007 -0.00006 0.00001 2.07560 R22 2.06810 0.00005 0.00006 -0.00003 0.00002 2.06812 R23 2.07462 0.00000 -0.00004 0.00001 -0.00003 2.07459 R24 2.07212 0.00000 -0.00004 0.00005 0.00001 2.07213 R25 2.89902 0.00003 0.00027 0.00018 0.00044 2.89947 R26 2.07632 0.00004 0.00019 -0.00008 0.00010 2.07642 R27 2.07091 -0.00001 0.00007 -0.00004 0.00002 2.07093 R28 2.07199 0.00001 0.00002 0.00001 0.00003 2.07202 R29 2.07270 0.00005 0.00021 -0.00006 0.00015 2.07285 R30 2.06860 0.00004 -0.00008 -0.00008 -0.00017 2.06843 A1 1.86641 -0.00004 -0.00017 0.00029 0.00012 1.86653 A2 1.94167 0.00023 -0.00005 -0.00046 -0.00051 1.94116 A3 1.93412 0.00001 0.00000 0.00013 0.00013 1.93425 A4 1.86242 -0.00003 0.00050 -0.00042 0.00008 1.86250 A5 1.87589 0.00006 0.00009 -0.00031 -0.00022 1.87567 A6 1.97719 -0.00023 -0.00033 0.00074 0.00040 1.97759 A7 2.11365 0.00005 0.00002 0.00005 0.00007 2.11371 A8 2.11176 -0.00005 -0.00008 -0.00001 -0.00008 2.11167 A9 2.05772 0.00000 0.00005 -0.00004 0.00002 2.05774 A10 2.11371 0.00000 -0.00001 0.00000 -0.00001 2.11370 A11 2.08769 0.00002 0.00006 0.00003 0.00010 2.08778 A12 2.08178 -0.00002 -0.00005 -0.00003 -0.00009 2.08169 A13 2.09872 0.00000 -0.00004 0.00005 0.00001 2.09873 A14 2.08922 0.00000 0.00001 -0.00001 0.00000 2.08922 A15 2.09525 -0.00001 0.00004 -0.00004 -0.00001 2.09524 A16 2.08310 0.00000 0.00003 -0.00003 0.00000 2.08309 A17 2.09937 0.00001 0.00000 0.00005 0.00005 2.09942 A18 2.10071 -0.00001 -0.00003 -0.00001 -0.00004 2.10067 A19 2.09674 0.00000 0.00003 -0.00002 0.00000 2.09674 A20 2.09700 -0.00001 0.00001 -0.00007 -0.00006 2.09695 A21 2.08945 0.00001 -0.00004 0.00009 0.00005 2.08950 A22 2.11638 0.00000 -0.00006 0.00005 -0.00001 2.11637 A23 2.08089 0.00000 0.00001 -0.00002 0.00000 2.08089 A24 2.08592 0.00000 0.00004 -0.00003 0.00001 2.08593 A25 1.94835 0.00007 0.00001 -0.00027 -0.00026 1.94809 A26 1.97111 -0.00011 0.00037 0.00068 0.00105 1.97216 A27 1.86800 0.00003 -0.00008 -0.00046 -0.00054 1.86745 A28 1.91251 0.00004 -0.00014 0.00031 0.00017 1.91269 A29 1.88203 -0.00001 -0.00002 0.00005 0.00004 1.88207 A30 1.87786 -0.00001 -0.00016 -0.00037 -0.00053 1.87733 A31 1.95472 -0.00001 -0.00045 0.00027 -0.00018 1.95454 A32 1.93114 0.00003 0.00007 0.00008 0.00015 1.93129 A33 1.93353 -0.00002 0.00001 -0.00012 -0.00012 1.93342 A34 1.88561 -0.00002 0.00021 -0.00019 0.00002 1.88563 A35 1.88033 0.00002 0.00008 0.00001 0.00009 1.88043 A36 1.87567 0.00000 0.00012 -0.00007 0.00005 1.87571 A37 1.96496 -0.00007 -0.00056 0.00029 -0.00027 1.96469 A38 1.93782 0.00005 0.00017 0.00016 0.00033 1.93816 A39 1.92464 -0.00001 0.00012 -0.00038 -0.00026 1.92438 A40 1.88419 0.00000 0.00005 0.00002 0.00006 1.88426 A41 1.87412 0.00005 0.00022 -0.00006 0.00016 1.87429 A42 1.87461 -0.00001 0.00003 -0.00004 -0.00002 1.87459 A43 1.99765 -0.00028 -0.00069 0.00040 -0.00029 1.99735 A44 1.91546 0.00004 -0.00029 0.00005 -0.00024 1.91522 A45 1.89793 0.00017 0.00095 -0.00023 0.00072 1.89865 A46 1.91600 0.00007 0.00036 -0.00011 0.00026 1.91626 A47 1.88554 0.00006 -0.00029 -0.00029 -0.00058 1.88496 A48 1.84471 -0.00004 0.00002 0.00015 0.00017 1.84488 A49 1.93441 0.00005 0.00023 0.00011 0.00034 1.93474 A50 1.93263 -0.00008 -0.00050 -0.00031 -0.00081 1.93182 A51 1.96101 -0.00004 0.00030 0.00014 0.00044 1.96146 A52 1.87688 0.00001 -0.00015 0.00002 -0.00012 1.87676 A53 1.87903 0.00002 0.00030 0.00004 0.00034 1.87937 A54 1.87654 0.00003 -0.00020 -0.00001 -0.00020 1.87633 D1 3.09644 -0.00001 -0.00281 0.00265 -0.00016 3.09628 D2 -0.03323 0.00002 -0.00229 0.00237 0.00009 -0.03314 D3 -1.15936 0.00006 -0.00234 0.00207 -0.00027 -1.15963 D4 1.99416 0.00008 -0.00182 0.00179 -0.00003 1.99414 D5 1.05695 -0.00007 -0.00282 0.00279 -0.00003 1.05692 D6 -2.07272 -0.00004 -0.00230 0.00251 0.00021 -2.07251 D7 -0.98893 -0.00003 -0.00079 -0.00265 -0.00344 -0.99238 D8 3.12997 -0.00005 -0.00089 -0.00338 -0.00427 3.12570 D9 1.06663 0.00001 -0.00086 -0.00301 -0.00387 1.06276 D10 1.04091 0.00003 -0.00073 -0.00280 -0.00353 1.03738 D11 -1.12338 0.00001 -0.00084 -0.00352 -0.00436 -1.12774 D12 3.09647 0.00007 -0.00080 -0.00316 -0.00396 3.09252 D13 3.10170 -0.00004 -0.00049 -0.00303 -0.00352 3.09818 D14 0.93741 -0.00006 -0.00059 -0.00376 -0.00435 0.93306 D15 -1.12592 0.00000 -0.00056 -0.00339 -0.00395 -1.12987 D16 2.37114 0.00002 0.00528 0.00538 0.01066 2.38180 D17 -1.74898 -0.00006 0.00502 0.00558 0.01060 -1.73838 D18 0.26113 0.00002 0.00541 0.00566 0.01107 0.27219 D19 0.33749 0.00003 0.00543 0.00515 0.01058 0.34807 D20 2.50055 -0.00005 0.00517 0.00534 0.01052 2.51107 D21 -1.77252 0.00003 0.00556 0.00542 0.01099 -1.76154 D22 -1.71546 0.00016 0.00495 0.00544 0.01039 -1.70507 D23 0.44761 0.00008 0.00469 0.00564 0.01033 0.45794 D24 2.45772 0.00015 0.00509 0.00572 0.01080 2.46852 D25 -3.13307 0.00003 0.00020 0.00022 0.00042 -3.13265 D26 0.00465 0.00002 -0.00022 0.00041 0.00019 0.00484 D27 -0.00305 0.00000 -0.00031 0.00049 0.00019 -0.00286 D28 3.13468 0.00000 -0.00073 0.00069 -0.00005 3.13463 D29 3.13162 -0.00003 0.00007 -0.00034 -0.00027 3.13135 D30 -0.00895 -0.00004 -0.00010 -0.00032 -0.00042 -0.00937 D31 0.00158 0.00000 0.00057 -0.00061 -0.00004 0.00154 D32 -3.13899 -0.00001 0.00040 -0.00059 -0.00018 -3.13917 D33 0.00226 0.00000 -0.00013 -0.00007 -0.00020 0.00206 D34 -3.14111 -0.00001 -0.00025 -0.00007 -0.00032 -3.14143 D35 -3.13548 0.00000 0.00029 -0.00026 0.00004 -3.13545 D36 0.00434 0.00000 0.00018 -0.00026 -0.00008 0.00426 D37 0.00009 0.00000 0.00031 -0.00026 0.00005 0.00014 D38 3.13978 0.00001 0.00030 0.00007 0.00037 3.14015 D39 -3.13973 0.00000 0.00043 -0.00026 0.00017 -3.13955 D40 -0.00004 0.00001 0.00042 0.00007 0.00049 0.00046 D41 -0.00154 0.00000 -0.00005 0.00015 0.00010 -0.00145 D42 3.13870 0.00001 0.00002 0.00032 0.00034 3.13904 D43 -3.14123 -0.00001 -0.00004 -0.00018 -0.00022 -3.14145 D44 -0.00099 0.00000 0.00003 -0.00001 0.00002 -0.00097 D45 0.00069 0.00000 -0.00040 0.00029 -0.00011 0.00059 D46 3.14126 0.00001 -0.00023 0.00027 0.00004 3.14130 D47 -3.13955 -0.00001 -0.00047 0.00012 -0.00035 -3.13990 D48 0.00101 0.00000 -0.00030 0.00010 -0.00020 0.00081 D49 1.01346 0.00005 -0.00027 -0.00146 -0.00173 1.01173 D50 3.11837 0.00004 -0.00027 -0.00146 -0.00173 3.11664 D51 -1.08639 0.00004 -0.00007 -0.00157 -0.00165 -1.08804 D52 -3.07281 -0.00002 0.00011 -0.00054 -0.00043 -3.07324 D53 -0.96790 -0.00002 0.00011 -0.00054 -0.00043 -0.96832 D54 1.11053 -0.00002 0.00031 -0.00065 -0.00034 1.11018 D55 -1.03366 -0.00002 -0.00017 -0.00078 -0.00094 -1.03460 D56 1.07126 -0.00002 -0.00016 -0.00078 -0.00094 1.07032 D57 -3.13351 -0.00002 0.00004 -0.00090 -0.00086 -3.13436 D58 -1.05846 0.00005 0.00066 -0.00022 0.00044 -1.05802 D59 1.05640 0.00003 0.00045 0.00012 0.00057 1.05698 D60 3.13205 0.00004 0.00067 -0.00007 0.00060 3.13265 D61 3.04088 0.00001 0.00049 -0.00060 -0.00012 3.04076 D62 -1.12744 -0.00001 0.00028 -0.00027 0.00001 -1.12743 D63 0.94821 0.00000 0.00050 -0.00046 0.00004 0.94825 D64 0.99910 0.00001 0.00067 -0.00063 0.00004 0.99914 D65 3.11397 -0.00001 0.00046 -0.00029 0.00017 3.11414 D66 -1.09357 0.00000 0.00068 -0.00048 0.00019 -1.09338 D67 -3.12847 -0.00006 -0.00073 -0.00272 -0.00345 -3.13193 D68 -1.04701 -0.00006 -0.00109 -0.00282 -0.00391 -1.05092 D69 1.05164 -0.00010 -0.00149 -0.00295 -0.00444 1.04721 D70 0.99194 0.00004 -0.00013 -0.00300 -0.00313 0.98881 D71 3.07340 0.00004 -0.00049 -0.00310 -0.00358 3.06982 D72 -1.11113 0.00000 -0.00088 -0.00322 -0.00411 -1.11524 D73 -1.01163 0.00001 -0.00018 -0.00297 -0.00315 -1.01478 D74 1.06983 0.00001 -0.00054 -0.00306 -0.00361 1.06623 D75 -3.11470 -0.00003 -0.00094 -0.00319 -0.00413 -3.11883 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.024044 0.001800 NO RMS Displacement 0.005764 0.001200 NO Predicted change in Energy=-1.790596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028606 0.095387 -0.109539 2 6 0 -0.031257 0.033873 1.412378 3 6 0 1.112779 0.264969 2.193415 4 6 0 1.060355 0.198279 3.585368 5 6 0 -0.140975 -0.104517 4.230575 6 6 0 -1.285648 -0.339248 3.469170 7 6 0 -1.227206 -0.269481 2.075423 8 1 0 -2.126184 -0.454672 1.491340 9 1 0 -2.226908 -0.578302 3.957850 10 1 0 -0.182260 -0.157975 5.315246 11 1 0 1.959980 0.381413 4.167747 12 1 0 2.057833 0.496339 1.707291 13 1 0 -0.973985 -0.165932 -0.480804 14 6 0 0.326822 1.544297 -0.604781 15 6 0 -0.713603 2.547068 -0.081085 16 1 0 -0.761476 2.554389 1.011695 17 1 0 -0.474963 3.563049 -0.417291 18 1 0 -1.715536 2.301707 -0.458339 19 6 0 0.418250 1.648747 -2.135250 20 1 0 1.217051 1.027281 -2.551681 21 1 0 -0.525857 1.348193 -2.608067 22 1 0 0.619456 2.684487 -2.433783 23 1 0 1.307198 1.829705 -0.193160 24 6 0 1.026977 -0.966395 -0.669064 25 6 0 0.515301 -1.735207 -1.894335 26 1 0 1.256198 -2.469760 -2.231587 27 1 0 -0.404914 -2.281117 -1.652709 28 1 0 0.294147 -1.074489 -2.738504 29 1 0 1.986181 -0.485382 -0.905504 30 1 0 1.246774 -1.694406 0.120029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524336 0.000000 3 C 2.551037 1.404366 0.000000 4 C 3.837634 2.437321 1.394536 0.000000 5 C 4.348024 2.823725 2.420421 1.396843 0.000000 6 C 3.837099 2.437849 2.782999 2.409599 1.394673 7 C 2.546419 1.400694 2.403141 2.780588 2.419048 8 H 2.740164 2.152587 3.391412 3.868505 3.401041 9 H 4.699452 3.416880 3.870122 3.398223 2.156379 10 H 5.434790 3.910496 3.406146 2.159510 1.086771 11 H 4.701828 3.417289 2.151579 1.087211 2.157333 12 H 2.753070 2.159895 1.087647 2.147319 3.400404 13 H 1.100596 2.124334 3.419314 4.561244 4.784848 14 C 1.559980 2.545297 3.175581 4.461747 5.130116 15 C 2.561723 3.002029 3.703647 4.701768 5.094038 16 H 2.815686 2.654575 3.186023 3.936257 4.220899 17 H 3.517524 3.999957 4.496004 5.449786 5.930030 18 H 2.833997 3.388134 4.379437 5.336811 5.500461 19 C 2.582296 3.923715 4.597233 5.936466 6.626492 20 H 2.871392 4.273044 4.807071 6.194770 7.008866 21 H 2.849491 4.258644 5.187749 6.495923 7.001824 22 H 3.529115 4.716157 5.244845 6.527312 7.264328 23 H 2.156305 2.755763 2.860409 4.123077 5.040620 24 C 1.561152 2.540236 3.117276 4.411097 5.110128 25 C 2.602584 3.789818 4.589922 5.836317 6.372156 26 H 3.548246 4.604802 5.203840 6.402636 7.021823 27 H 2.866546 3.859217 4.855782 5.977615 6.278558 28 H 2.889737 4.308616 5.175725 6.496028 7.049698 29 H 2.191564 3.116450 3.305927 4.635998 5.572177 30 H 2.177153 2.508083 2.855877 3.952921 4.620626 6 7 8 9 10 6 C 0.000000 7 C 1.396716 0.000000 8 H 2.152124 1.087939 0.000000 9 H 1.087164 2.153673 2.471660 0.000000 10 H 2.158314 3.405994 4.299898 2.489937 0.000000 11 H 3.397273 3.867769 4.955697 4.300598 2.489355 12 H 3.870567 3.393152 4.296168 4.957709 4.296916 13 H 3.966040 2.570825 2.302235 4.630499 5.849879 14 C 4.769159 3.590026 3.795634 5.643099 6.180907 15 C 4.611114 3.584308 3.671288 5.326446 6.059700 16 H 3.832372 3.053304 3.338703 4.543245 5.119859 17 H 5.566841 4.633333 4.744627 6.273911 6.840590 18 H 4.752344 3.642722 3.401104 5.297044 6.460282 19 C 6.185864 4.910895 4.904148 7.005888 7.689911 20 H 6.661949 5.391296 5.451553 7.537423 8.077837 21 H 6.352760 5.004382 4.755682 7.050973 8.072514 22 H 6.900525 5.698159 5.727080 7.720139 8.292754 23 H 4.983961 3.997030 4.454664 5.959806 6.042507 24 C 4.781896 3.619287 3.856375 5.669808 6.158552 25 C 5.827461 4.576424 4.481072 6.565532 7.412982 26 H 6.595354 5.436806 5.418604 7.349746 8.022979 27 H 5.547990 4.315300 4.022899 6.139838 7.287640 28 H 6.447600 5.112381 4.912611 7.172383 8.119719 29 H 5.464796 4.388438 4.759974 6.435135 6.595988 30 H 4.412070 3.460427 3.846333 5.295378 5.602949 11 12 13 14 15 11 H 0.000000 12 H 2.465082 0.000000 13 H 5.524198 3.797141 0.000000 14 C 5.176536 3.072505 2.152290 0.000000 15 C 5.467237 3.883894 2.754622 1.536974 0.000000 16 H 4.699873 3.559203 3.110122 2.194920 1.093853 17 H 6.088869 4.509281 3.762759 2.180223 1.096449 18 H 6.212698 4.710373 2.576750 2.183195 1.098359 19 C 6.611417 4.333750 2.822865 1.536751 2.511506 20 H 6.791156 4.373518 3.242364 2.202325 3.484397 21 H 7.281875 5.101316 2.649272 2.186018 2.803246 22 H 7.119083 4.899531 3.805005 2.175067 2.707603 23 H 4.641248 2.439883 3.044520 1.100921 2.147278 24 C 5.107036 2.974780 2.163338 2.607284 3.964815 25 C 6.581490 4.508981 2.584311 3.528969 4.809985 26 H 7.041020 4.995510 3.653297 4.429774 5.802873 27 H 6.823452 5.006894 2.484192 4.033285 5.086911 28 H 7.251962 5.034201 2.744238 3.378148 4.603597 29 H 5.146833 2.792061 3.007491 2.638846 4.142976 30 H 4.604531 2.824284 2.762065 3.443960 4.676925 16 17 18 19 20 16 H 0.000000 17 H 1.772424 0.000000 18 H 1.770616 1.769658 0.000000 19 C 3.480690 2.722823 2.791313 0.000000 20 H 4.352503 3.721378 3.821820 1.094403 0.000000 21 H 3.822709 3.115715 2.635499 1.097828 1.773102 22 H 3.714191 2.456800 3.082383 1.096523 1.765602 23 H 2.501251 2.496160 3.070834 2.143522 2.492917 24 C 4.291788 4.778607 4.271565 3.059284 2.748658 25 C 5.336273 5.588721 4.830671 3.393907 2.925047 26 H 6.311257 6.533252 5.894277 4.203991 3.511878 27 H 5.532478 5.973730 4.913911 4.044043 3.792680 28 H 5.324199 5.242740 4.542760 2.792012 2.303062 29 H 4.523879 4.762917 4.655161 2.919793 2.364236 30 H 4.783346 5.558231 5.007864 4.116965 3.813987 21 22 23 24 25 21 H 0.000000 22 H 1.768558 0.000000 23 H 3.069808 2.494801 0.000000 24 C 3.395342 4.075444 2.850121 0.000000 25 C 3.331783 4.453711 4.028610 1.534331 0.000000 26 H 4.230156 5.197363 4.758486 2.180395 1.096465 27 H 3.754894 5.129974 4.686201 2.178615 1.096903 28 H 2.561017 3.785311 3.992417 2.198023 1.094568 29 H 3.545568 3.775135 2.515568 1.098795 2.168718 30 H 4.454451 5.107855 3.538516 1.095891 2.143450 26 27 28 29 30 26 H 0.000000 27 H 1.769175 0.000000 28 H 1.768980 1.767368 0.000000 29 H 2.495822 3.082259 2.563185 0.000000 30 H 2.476158 2.492971 3.076200 1.749337 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.852190 -0.211305 0.225834 2 6 0 0.665944 -0.152512 0.101696 3 6 0 1.291953 -0.160107 -1.155403 4 6 0 2.681210 -0.116990 -1.268696 5 6 0 3.479399 -0.067580 -0.123434 6 6 0 2.873235 -0.062006 1.132610 7 6 0 1.481250 -0.103765 1.239608 8 1 0 1.019021 -0.099259 2.224461 9 1 0 3.482135 -0.026185 2.032545 10 1 0 4.562161 -0.035313 -0.210944 11 1 0 3.141884 -0.123760 -2.253461 12 1 0 0.685918 -0.204121 -2.057490 13 1 0 -1.085216 -0.240189 1.301090 14 6 0 -1.515654 1.081149 -0.342424 15 6 0 -0.982328 2.343964 0.352666 16 1 0 0.103252 2.437149 0.255975 17 1 0 -1.439814 3.243659 -0.075651 18 1 0 -1.222904 2.329930 1.424262 19 6 0 -3.049857 1.055430 -0.257795 20 1 0 -3.487989 0.228337 -0.824960 21 1 0 -3.385875 0.967218 0.783617 22 1 0 -3.467937 1.986068 -0.659645 23 1 0 -1.242640 1.141566 -1.407243 24 6 0 -1.410650 -1.523140 -0.410096 25 6 0 -2.492391 -2.222284 0.423695 26 1 0 -2.834888 -3.138905 -0.071015 27 1 0 -2.100294 -2.504990 1.408344 28 1 0 -3.367898 -1.586266 0.588153 29 1 0 -1.795525 -1.312470 -1.417489 30 1 0 -0.582927 -2.227589 -0.550112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4661418 0.5859635 0.5106788 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 698.4427855889 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.63D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000931 0.000116 0.000273 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.127370566 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0102 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 -0.000027263 0.000006186 -0.000098659 2 6 0.000082718 0.000025361 0.000079166 3 6 -0.000014001 -0.000014686 -0.000077075 4 6 -0.000006974 -0.000016480 0.000042901 5 6 0.000031641 0.000001265 0.000015145 6 6 -0.000032885 -0.000020862 -0.000015527 7 6 -0.000019154 -0.000062911 -0.000019976 8 1 -0.000013242 0.000024837 -0.000003113 9 1 -0.000010570 0.000009416 0.000007048 10 1 -0.000010158 0.000001978 0.000008146 11 1 0.000002146 -0.000002655 0.000006753 12 1 0.000002155 0.000005191 0.000015273 13 1 -0.000024020 -0.000010989 -0.000000961 14 6 0.000037233 -0.000065129 -0.000055085 15 6 -0.000015537 -0.000004765 0.000000716 16 1 0.000015147 0.000019452 -0.000019370 17 1 0.000001406 0.000004917 0.000008616 18 1 0.000007852 0.000001126 -0.000012609 19 6 -0.000009190 0.000020175 0.000036234 20 1 0.000009982 -0.000015942 0.000016817 21 1 0.000012707 0.000012240 -0.000018040 22 1 0.000001500 0.000002976 0.000012957 23 1 0.000025549 0.000038718 -0.000045708 24 6 -0.000011971 -0.000000014 0.000114245 25 6 -0.000008868 0.000019410 -0.000047523 26 1 0.000000529 0.000013063 0.000009136 27 1 -0.000011332 -0.000008518 0.000020038 28 1 -0.000013656 0.000005274 0.000009183 29 1 0.000020904 0.000015412 0.000021461 30 1 -0.000022646 -0.000004044 -0.000010190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114245 RMS 0.000029684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130498 RMS 0.000024792 Search for a local minimum. Step number 12 out of a maximum of 169 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 6 7 8 9 10 11 12 DE= -4.09D-06 DEPred=-1.79D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 3.8719D+00 1.0854D-01 Trust test= 2.29D+00 RLast= 3.62D-02 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00146 0.00239 0.00275 0.00307 0.00444 Eigenvalues --- 0.00658 0.01841 0.02781 0.02821 0.02832 Eigenvalues --- 0.02847 0.02860 0.02863 0.02869 0.02871 Eigenvalues --- 0.03343 0.03489 0.04022 0.04642 0.04702 Eigenvalues --- 0.05042 0.05207 0.05227 0.05336 0.05414 Eigenvalues --- 0.05488 0.05519 0.05586 0.06170 0.08771 Eigenvalues --- 0.11873 0.15574 0.15790 0.15865 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16010 0.16025 0.16056 0.16156 0.16234 Eigenvalues --- 0.16917 0.17735 0.20631 0.21036 0.22001 Eigenvalues --- 0.22004 0.23450 0.24777 0.26569 0.27654 Eigenvalues --- 0.28583 0.28879 0.29227 0.30988 0.31450 Eigenvalues --- 0.31868 0.31953 0.31982 0.32109 0.32141 Eigenvalues --- 0.32176 0.32222 0.32262 0.32330 0.32387 Eigenvalues --- 0.32452 0.33117 0.33161 0.33244 0.33253 Eigenvalues --- 0.33329 0.33615 0.40838 0.50321 0.50580 Eigenvalues --- 0.55839 0.56551 0.56923 0.59813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.55067444D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34238 -0.20134 -0.46289 0.38828 -0.06642 Iteration 1 RMS(Cart)= 0.00277430 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88058 0.00006 0.00022 0.00009 0.00031 2.88089 R2 2.07983 0.00002 0.00008 -0.00002 0.00006 2.07988 R3 2.94794 0.00004 0.00024 -0.00010 0.00013 2.94807 R4 2.95015 -0.00010 -0.00041 -0.00008 -0.00050 2.94965 R5 2.65387 -0.00002 -0.00010 0.00001 -0.00009 2.65378 R6 2.64693 0.00003 -0.00001 0.00008 0.00006 2.64699 R7 2.63529 0.00005 0.00002 0.00008 0.00010 2.63539 R8 2.05535 0.00000 0.00002 -0.00003 -0.00001 2.05534 R9 2.63965 0.00000 -0.00006 0.00003 -0.00003 2.63962 R10 2.05453 0.00001 0.00003 -0.00001 0.00002 2.05455 R11 2.63555 0.00004 0.00000 0.00007 0.00007 2.63562 R12 2.05370 0.00001 0.00004 -0.00001 0.00003 2.05373 R13 2.63941 0.00002 -0.00005 0.00006 0.00000 2.63941 R14 2.05444 0.00001 0.00003 -0.00001 0.00002 2.05447 R15 2.05591 0.00001 0.00002 -0.00001 0.00001 2.05592 R16 2.90446 0.00001 0.00011 -0.00003 0.00008 2.90454 R17 2.90404 -0.00004 -0.00004 -0.00012 -0.00015 2.90388 R18 2.08044 0.00001 0.00009 -0.00008 0.00001 2.08045 R19 2.06708 -0.00002 0.00002 -0.00005 -0.00002 2.06706 R20 2.07199 0.00000 -0.00003 0.00003 0.00000 2.07199 R21 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 R22 2.06812 0.00001 -0.00007 0.00008 0.00001 2.06813 R23 2.07459 0.00000 0.00003 -0.00007 -0.00003 2.07456 R24 2.07213 0.00000 -0.00004 0.00005 0.00001 2.07214 R25 2.89947 0.00000 0.00016 -0.00001 0.00016 2.89962 R26 2.07642 0.00002 0.00009 0.00001 0.00010 2.07652 R27 2.07093 -0.00001 -0.00004 0.00002 -0.00002 2.07091 R28 2.07202 -0.00001 0.00000 -0.00003 -0.00003 2.07199 R29 2.07285 0.00002 0.00012 -0.00005 0.00007 2.07292 R30 2.06843 0.00000 -0.00006 -0.00006 -0.00012 2.06832 A1 1.86653 0.00000 0.00009 -0.00005 0.00003 1.86656 A2 1.94116 0.00013 -0.00021 0.00048 0.00027 1.94143 A3 1.93425 -0.00011 -0.00068 -0.00029 -0.00097 1.93328 A4 1.86250 -0.00002 0.00017 0.00011 0.00027 1.86277 A5 1.87567 0.00003 0.00003 -0.00001 0.00002 1.87570 A6 1.97759 -0.00003 0.00062 -0.00023 0.00039 1.97798 A7 2.11371 0.00002 0.00008 0.00002 0.00010 2.11381 A8 2.11167 -0.00004 -0.00016 -0.00003 -0.00019 2.11148 A9 2.05774 0.00001 0.00007 0.00000 0.00007 2.05781 A10 2.11370 -0.00001 -0.00005 -0.00001 -0.00005 2.11365 A11 2.08778 0.00002 0.00010 0.00005 0.00014 2.08793 A12 2.08169 -0.00001 -0.00005 -0.00004 -0.00009 2.08160 A13 2.09873 0.00000 0.00001 0.00002 0.00002 2.09875 A14 2.08922 0.00000 -0.00001 0.00000 -0.00001 2.08921 A15 2.09524 0.00000 0.00000 -0.00001 -0.00001 2.09523 A16 2.08309 0.00000 0.00001 0.00000 0.00001 2.08310 A17 2.09942 0.00000 0.00003 0.00000 0.00003 2.09945 A18 2.10067 0.00000 -0.00004 0.00000 -0.00004 2.10063 A19 2.09674 0.00000 -0.00001 -0.00001 -0.00002 2.09672 A20 2.09695 0.00000 -0.00003 -0.00002 -0.00005 2.09689 A21 2.08950 0.00001 0.00004 0.00003 0.00007 2.08957 A22 2.11637 0.00000 -0.00004 0.00001 -0.00003 2.11634 A23 2.08089 0.00000 0.00002 -0.00001 0.00001 2.08090 A24 2.08593 0.00000 0.00002 0.00000 0.00002 2.08595 A25 1.94809 0.00000 -0.00041 0.00000 -0.00040 1.94768 A26 1.97216 0.00002 0.00064 0.00019 0.00082 1.97298 A27 1.86745 0.00002 0.00020 0.00011 0.00030 1.86776 A28 1.91269 -0.00002 -0.00011 0.00002 -0.00009 1.91259 A29 1.88207 0.00001 0.00003 -0.00002 0.00001 1.88209 A30 1.87733 -0.00003 -0.00037 -0.00031 -0.00068 1.87665 A31 1.95454 0.00001 0.00005 -0.00008 -0.00003 1.95451 A32 1.93129 0.00001 -0.00004 0.00015 0.00011 1.93141 A33 1.93342 -0.00001 -0.00007 -0.00004 -0.00011 1.93331 A34 1.88563 -0.00001 -0.00005 -0.00007 -0.00012 1.88551 A35 1.88043 0.00001 0.00010 0.00004 0.00014 1.88057 A36 1.87571 0.00000 0.00001 -0.00001 0.00000 1.87572 A37 1.96469 -0.00003 0.00000 -0.00027 -0.00027 1.96442 A38 1.93816 0.00004 0.00030 0.00015 0.00045 1.93861 A39 1.92438 -0.00002 -0.00038 0.00008 -0.00030 1.92408 A40 1.88426 0.00000 0.00006 0.00005 0.00011 1.88437 A41 1.87429 0.00002 0.00002 0.00006 0.00008 1.87436 A42 1.87459 -0.00001 0.00000 -0.00007 -0.00007 1.87452 A43 1.99735 -0.00007 0.00015 -0.00021 -0.00007 1.99729 A44 1.91522 0.00000 0.00010 -0.00028 -0.00018 1.91504 A45 1.89865 0.00003 -0.00014 0.00017 0.00003 1.89868 A46 1.91626 0.00004 0.00028 0.00018 0.00047 1.91673 A47 1.88496 0.00002 -0.00046 0.00014 -0.00031 1.88465 A48 1.84488 -0.00001 0.00004 0.00003 0.00007 1.84495 A49 1.93474 -0.00001 -0.00009 -0.00001 -0.00010 1.93464 A50 1.93182 -0.00002 -0.00025 -0.00014 -0.00039 1.93143 A51 1.96146 0.00000 0.00028 0.00003 0.00032 1.96178 A52 1.87676 0.00001 -0.00005 0.00005 0.00000 1.87676 A53 1.87937 0.00001 0.00015 0.00001 0.00016 1.87953 A54 1.87633 0.00001 -0.00005 0.00006 0.00001 1.87635 D1 3.09628 -0.00003 0.00091 0.00015 0.00106 3.09734 D2 -0.03314 0.00000 0.00118 0.00161 0.00279 -0.03035 D3 -1.15963 0.00001 0.00105 0.00050 0.00155 -1.15808 D4 1.99414 0.00004 0.00132 0.00196 0.00328 1.99742 D5 1.05692 -0.00001 0.00118 0.00035 0.00152 1.05844 D6 -2.07251 0.00002 0.00145 0.00181 0.00326 -2.06925 D7 -0.99238 -0.00005 -0.00244 0.00024 -0.00221 -0.99458 D8 3.12570 -0.00004 -0.00247 0.00007 -0.00240 3.12330 D9 1.06276 -0.00003 -0.00251 0.00027 -0.00223 1.06053 D10 1.03738 0.00000 -0.00236 0.00049 -0.00187 1.03551 D11 -1.12774 0.00001 -0.00238 0.00032 -0.00206 -1.12979 D12 3.09252 0.00002 -0.00242 0.00052 -0.00189 3.09062 D13 3.09818 0.00001 -0.00185 0.00041 -0.00144 3.09674 D14 0.93306 0.00002 -0.00187 0.00025 -0.00163 0.93144 D15 -1.12987 0.00003 -0.00191 0.00045 -0.00146 -1.13133 D16 2.38180 -0.00003 0.00510 -0.00116 0.00394 2.38573 D17 -1.73838 -0.00003 0.00567 -0.00130 0.00436 -1.73402 D18 0.27219 -0.00002 0.00569 -0.00133 0.00436 0.27656 D19 0.34807 0.00001 0.00535 -0.00094 0.00441 0.35247 D20 2.51107 0.00001 0.00591 -0.00108 0.00483 2.51590 D21 -1.76154 0.00002 0.00594 -0.00110 0.00483 -1.75670 D22 -1.70507 0.00004 0.00475 -0.00093 0.00382 -1.70124 D23 0.45794 0.00004 0.00532 -0.00107 0.00425 0.46219 D24 2.46852 0.00004 0.00534 -0.00109 0.00425 2.47277 D25 -3.13265 0.00003 0.00049 0.00106 0.00155 -3.13110 D26 0.00484 0.00002 0.00042 0.00101 0.00143 0.00627 D27 -0.00286 0.00000 0.00023 -0.00036 -0.00013 -0.00299 D28 3.13463 0.00000 0.00015 -0.00041 -0.00025 3.13437 D29 3.13135 -0.00002 -0.00044 -0.00099 -0.00143 3.12992 D30 -0.00937 -0.00003 -0.00057 -0.00122 -0.00179 -0.01116 D31 0.00154 0.00000 -0.00017 0.00043 0.00025 0.00180 D32 -3.13917 0.00000 -0.00030 0.00019 -0.00011 -3.13928 D33 0.00206 0.00000 -0.00010 0.00007 -0.00003 0.00203 D34 -3.14143 0.00000 -0.00015 0.00013 -0.00002 -3.14145 D35 -3.13545 0.00000 -0.00003 0.00012 0.00009 -3.13535 D36 0.00426 0.00000 -0.00008 0.00017 0.00010 0.00435 D37 0.00014 0.00000 -0.00008 0.00016 0.00008 0.00022 D38 3.14015 0.00000 0.00023 -0.00001 0.00022 3.14037 D39 -3.13955 0.00000 -0.00003 0.00010 0.00007 -3.13948 D40 0.00046 0.00000 0.00028 -0.00006 0.00022 0.00067 D41 -0.00145 0.00000 0.00013 -0.00009 0.00004 -0.00140 D42 3.13904 0.00001 0.00033 -0.00011 0.00022 3.13926 D43 -3.14145 0.00000 -0.00018 0.00008 -0.00010 -3.14156 D44 -0.00097 0.00000 0.00002 0.00006 0.00008 -0.00089 D45 0.00059 0.00000 0.00000 -0.00021 -0.00021 0.00038 D46 3.14130 0.00000 0.00013 0.00003 0.00015 3.14145 D47 -3.13990 -0.00001 -0.00020 -0.00019 -0.00039 -3.14029 D48 0.00081 0.00000 -0.00007 0.00004 -0.00003 0.00078 D49 1.01173 0.00001 -0.00040 -0.00002 -0.00042 1.01130 D50 3.11664 0.00001 -0.00046 -0.00005 -0.00051 3.11613 D51 -1.08804 0.00001 -0.00052 0.00001 -0.00051 -1.08855 D52 -3.07324 0.00002 0.00005 0.00024 0.00028 -3.07295 D53 -0.96832 0.00001 -0.00001 0.00020 0.00019 -0.96813 D54 1.11018 0.00001 -0.00007 0.00027 0.00020 1.11038 D55 -1.03460 -0.00002 -0.00044 -0.00013 -0.00057 -1.03517 D56 1.07032 -0.00002 -0.00049 -0.00017 -0.00066 1.06966 D57 -3.13436 -0.00002 -0.00055 -0.00010 -0.00066 -3.13502 D58 -1.05802 -0.00001 -0.00133 0.00114 -0.00020 -1.05821 D59 1.05698 0.00000 -0.00104 0.00112 0.00009 1.05706 D60 3.13265 0.00000 -0.00109 0.00118 0.00009 3.13274 D61 3.04076 -0.00001 -0.00118 0.00099 -0.00020 3.04057 D62 -1.12743 0.00000 -0.00089 0.00097 0.00008 -1.12734 D63 0.94825 0.00000 -0.00094 0.00103 0.00009 0.94834 D64 0.99914 0.00001 -0.00096 0.00118 0.00022 0.99936 D65 3.11414 0.00001 -0.00066 0.00116 0.00050 3.11464 D66 -1.09338 0.00001 -0.00072 0.00122 0.00051 -1.09287 D67 -3.13193 -0.00001 -0.00120 -0.00114 -0.00234 -3.13427 D68 -1.05092 -0.00001 -0.00149 -0.00117 -0.00266 -1.05358 D69 1.04721 -0.00002 -0.00153 -0.00117 -0.00269 1.04451 D70 0.98881 0.00001 -0.00167 -0.00075 -0.00242 0.98639 D71 3.06982 0.00001 -0.00196 -0.00078 -0.00274 3.06708 D72 -1.11524 0.00000 -0.00200 -0.00078 -0.00278 -1.11802 D73 -1.01478 -0.00001 -0.00161 -0.00096 -0.00258 -1.01735 D74 1.06623 -0.00001 -0.00190 -0.00099 -0.00289 1.06334 D75 -3.11883 -0.00002 -0.00194 -0.00099 -0.00293 -3.12176 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012507 0.001800 NO RMS Displacement 0.002774 0.001200 NO Predicted change in Energy=-5.295893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027350 0.095842 -0.108975 2 6 0 -0.031630 0.034980 1.413168 3 6 0 1.112587 0.267107 2.193552 4 6 0 1.061184 0.199166 3.585535 5 6 0 -0.139251 -0.105900 4.231303 6 6 0 -1.284122 -0.341744 3.470473 7 6 0 -1.226694 -0.270860 2.076737 8 1 0 -2.125812 -0.456786 1.493092 9 1 0 -2.224729 -0.582359 3.959671 10 1 0 -0.179796 -0.160131 5.315976 11 1 0 1.960946 0.383116 4.167466 12 1 0 2.057038 0.500171 1.707082 13 1 0 -0.975594 -0.165190 -0.479572 14 6 0 0.326607 1.544210 -0.605396 15 6 0 -0.714623 2.547361 -0.083910 16 1 0 -0.764208 2.555286 1.008778 17 1 0 -0.475444 3.563195 -0.420178 18 1 0 -1.715908 2.301796 -0.462746 19 6 0 0.420659 1.648164 -2.135658 20 1 0 1.220285 1.026513 -2.550242 21 1 0 -0.522498 1.347770 -2.610429 22 1 0 0.622613 2.683861 -2.433852 23 1 0 1.306450 1.830141 -0.192861 24 6 0 1.024544 -0.967345 -0.667198 25 6 0 0.514249 -1.733212 -1.894990 26 1 0 1.255309 -2.467377 -2.232672 27 1 0 -0.406456 -2.279286 -1.655444 28 1 0 0.294288 -1.070787 -2.738051 29 1 0 1.985638 -0.488166 -0.899910 30 1 0 1.240156 -1.697234 0.121297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524501 0.000000 3 C 2.551216 1.404320 0.000000 4 C 3.837824 2.437289 1.394588 0.000000 5 C 4.348157 2.823705 2.420467 1.396826 0.000000 6 C 3.837171 2.437859 2.783063 2.409623 1.394710 7 C 2.546455 1.400728 2.403183 2.780607 2.419069 8 H 2.740095 2.152631 3.391444 3.868532 3.401081 9 H 4.699542 3.416939 3.870200 3.398232 2.156390 10 H 5.434936 3.910490 3.406218 2.159525 1.086785 11 H 4.702049 3.417267 2.151629 1.087223 2.157322 12 H 2.753395 2.159936 1.087640 2.147304 3.400397 13 H 1.100626 2.124524 3.419499 4.561395 4.784907 14 C 1.560051 2.545724 3.175353 4.462360 5.131622 15 C 2.561464 3.003295 3.704739 4.704502 5.098227 16 H 2.815102 2.655587 3.187760 3.939928 4.225772 17 H 3.517412 4.000804 4.496401 5.451941 5.933933 18 H 2.833784 3.390324 4.381354 5.340587 5.506083 19 C 2.582991 3.924423 4.596536 5.936490 6.627852 20 H 2.872113 4.273061 4.805401 6.193350 7.008570 21 H 2.850777 4.260716 5.188407 6.497485 7.004951 22 H 3.529481 4.716373 5.243438 6.526797 7.265500 23 H 2.156601 2.755429 2.859305 4.122683 5.040985 24 C 1.560889 2.539308 3.116972 4.409970 5.108015 25 C 2.602376 3.790567 4.590801 5.836898 6.372336 26 H 3.547967 4.605449 5.204732 6.403099 7.021705 27 H 2.867226 3.861697 4.858639 5.980347 6.280827 28 H 2.888654 4.308313 5.174967 6.495279 7.049174 29 H 2.191241 3.113420 3.301843 4.631011 5.566923 30 H 2.176935 2.507376 2.858172 3.953392 4.618144 6 7 8 9 10 6 C 0.000000 7 C 1.396718 0.000000 8 H 2.152141 1.087945 0.000000 9 H 1.087177 2.153729 2.471754 0.000000 10 H 2.158334 3.406013 4.299934 2.489898 0.000000 11 H 3.397306 3.867800 4.955735 4.300605 2.489371 12 H 3.870623 3.393233 4.296254 4.957778 4.296922 13 H 3.966008 2.570785 2.302050 4.630470 5.849932 14 C 4.771161 3.591805 3.797630 5.645481 6.182546 15 C 4.615722 3.587894 3.674682 5.331615 6.064267 16 H 3.837060 3.056392 3.340824 4.548155 5.125133 17 H 5.571326 4.636695 4.748111 6.279228 6.845001 18 H 4.758671 3.647858 3.406332 5.304246 6.466402 19 C 6.188272 4.913318 4.907459 7.009019 7.691380 20 H 6.662822 5.392571 5.453906 7.538937 8.077484 21 H 6.357035 5.008531 4.760874 7.056147 8.075835 22 H 6.902969 5.700503 5.730479 7.723516 8.294094 23 H 4.984793 3.997761 4.455659 5.960948 6.042962 24 C 4.779293 3.616952 3.853864 5.666914 6.156331 25 C 5.827393 4.576458 4.480880 6.565327 7.413118 26 H 6.594914 5.436546 5.418097 7.349087 8.022780 27 H 5.549720 4.316913 4.023800 6.141270 7.289917 28 H 6.447375 5.112285 4.912886 7.172412 8.119200 29 H 5.460130 4.384829 4.757254 6.430521 6.590444 30 H 4.407529 3.455957 3.840608 5.289753 5.600325 11 12 13 14 15 11 H 0.000000 12 H 2.465040 0.000000 13 H 5.524389 3.797503 0.000000 14 C 5.176816 3.071151 2.152582 0.000000 15 C 5.469628 3.883394 2.753650 1.537016 0.000000 16 H 4.703413 3.559573 3.108193 2.194929 1.093842 17 H 6.090598 4.507862 3.762251 2.180342 1.096449 18 H 6.216064 4.710534 2.575726 2.183152 1.098358 19 C 6.610764 4.331545 2.824959 1.536669 2.511391 20 H 6.788972 4.370584 3.244953 2.202066 3.484199 21 H 7.282713 5.100327 2.652338 2.186258 2.803431 22 H 7.117722 4.896266 3.806648 2.174782 2.707223 23 H 4.640549 2.437619 3.044877 1.100924 2.147326 24 C 5.106327 2.976047 2.163148 2.607459 3.964604 25 C 6.582184 4.510335 2.584905 3.527004 4.807644 26 H 7.041662 4.997077 3.653813 4.427567 5.800466 27 H 6.826365 5.010067 2.485154 4.032257 5.085391 28 H 7.251051 5.033330 2.744710 3.374532 4.599278 29 H 5.141794 2.788964 3.008304 2.640014 4.143874 30 H 4.606395 2.830300 2.760027 3.445230 4.677591 16 17 18 19 20 16 H 0.000000 17 H 1.772338 0.000000 18 H 1.770699 1.769659 0.000000 19 C 3.480554 2.722722 2.791198 0.000000 20 H 4.352239 3.721213 3.821677 1.094410 0.000000 21 H 3.822980 3.115689 2.635704 1.097811 1.773167 22 H 3.713692 2.456388 3.082193 1.096528 1.765661 23 H 2.501479 2.496056 3.070821 2.142942 2.492085 24 C 4.291557 4.778784 4.270733 3.059728 2.749480 25 C 5.334561 5.586277 4.827650 3.391222 2.922999 26 H 6.309723 6.530578 5.891161 4.200445 3.508468 27 H 5.531650 5.972037 4.911568 4.042226 3.791472 28 H 5.320484 5.238207 4.537864 2.787749 2.300307 29 H 4.524085 4.764514 4.655797 2.922352 2.367196 30 H 4.784247 5.559549 5.007161 4.117901 3.815274 21 22 23 24 25 21 H 0.000000 22 H 1.768501 0.000000 23 H 3.069587 2.493695 0.000000 24 C 3.395474 4.076017 2.851384 0.000000 25 C 3.328536 4.451140 4.027693 1.534414 0.000000 26 H 4.225949 5.193846 4.757322 2.180381 1.096448 27 H 3.752466 5.128131 4.686212 2.178435 1.096940 28 H 2.555943 3.781232 3.989718 2.198273 1.094505 29 H 3.547856 3.777906 2.517094 1.098848 2.169171 30 H 4.454360 5.109221 3.541957 1.095879 2.143279 26 27 28 29 30 26 H 0.000000 27 H 1.769190 0.000000 28 H 1.769020 1.767357 0.000000 29 H 2.495378 3.082378 2.564931 0.000000 30 H 2.476797 2.491370 3.076194 1.749415 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.851571 -0.211360 0.226482 2 6 0 0.666613 -0.150969 0.101687 3 6 0 1.292114 -0.155751 -1.155628 4 6 0 2.681406 -0.113023 -1.269278 5 6 0 3.480010 -0.066806 -0.124193 6 6 0 2.874289 -0.064110 1.132114 7 6 0 1.482323 -0.105604 1.239491 8 1 0 1.020411 -0.103217 2.224507 9 1 0 3.483578 -0.030578 2.031889 10 1 0 4.562766 -0.034636 -0.211975 11 1 0 3.141745 -0.117596 -2.254225 12 1 0 0.685848 -0.197345 -2.057666 13 1 0 -1.084124 -0.241260 1.301843 14 6 0 -1.517018 1.080455 -0.341105 15 6 0 -0.986819 2.343222 0.356554 16 1 0 0.098752 2.438253 0.261710 17 1 0 -1.444931 3.242834 -0.071269 18 1 0 -1.229217 2.327294 1.427712 19 6 0 -3.051250 1.052489 -0.259253 20 1 0 -3.486954 0.225516 -0.828472 21 1 0 -3.389470 0.962606 0.781284 22 1 0 -3.469617 1.983117 -0.660843 23 1 0 -1.242918 1.143014 -1.405526 24 6 0 -1.407466 -1.523795 -0.409812 25 6 0 -2.491835 -2.222321 0.421230 26 1 0 -2.834096 -3.138283 -0.074825 27 1 0 -2.101735 -2.506106 1.406403 28 1 0 -3.367004 -1.585657 0.584565 29 1 0 -1.788616 -1.314180 -1.418897 30 1 0 -0.579194 -2.228343 -0.545940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4667309 0.5857220 0.5105893 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 698.4225436621 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.63D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000619 0.000030 -0.000324 Ang= -0.08 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) = -468.127371051 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0102 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 -0.000012934 0.000071249 -0.000000699 2 6 0.000021030 -0.000007298 0.000000782 3 6 -0.000007125 0.000000423 -0.000020523 4 6 -0.000000140 -0.000006853 0.000018839 5 6 0.000006207 0.000002305 0.000010723 6 6 -0.000020124 -0.000003260 -0.000005493 7 6 -0.000013596 -0.000008042 -0.000003281 8 1 -0.000005320 0.000012479 -0.000001572 9 1 -0.000003925 0.000002891 -0.000002583 10 1 -0.000005216 -0.000003152 -0.000001075 11 1 -0.000004311 -0.000001430 0.000000911 12 1 -0.000001458 0.000004196 0.000005877 13 1 -0.000006602 0.000004863 0.000001750 14 6 -0.000003051 -0.000037410 0.000006855 15 6 0.000004957 -0.000010663 0.000000274 16 1 0.000002352 0.000007483 0.000000839 17 1 0.000004674 0.000002802 0.000002499 18 1 0.000005082 0.000005768 -0.000001386 19 6 0.000006667 -0.000008342 0.000005697 20 1 0.000003080 -0.000000713 -0.000001510 21 1 0.000005168 0.000001316 -0.000006166 22 1 0.000006747 -0.000002876 0.000004180 23 1 0.000011430 0.000005428 -0.000001684 24 6 0.000016925 -0.000033783 -0.000019928 25 6 -0.000002973 -0.000007042 0.000013634 26 1 -0.000000800 0.000000633 -0.000001479 27 1 0.000000218 0.000002842 -0.000002472 28 1 0.000001745 0.000006234 -0.000003472 29 1 -0.000001883 -0.000007376 -0.000000054 30 1 -0.000006825 0.000007327 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071249 RMS 0.000011734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042316 RMS 0.000006544 Search for a local minimum. Step number 13 out of a maximum of 169 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 6 7 8 9 10 11 12 13 DE= -4.85D-07 DEPred=-5.30D-07 R= 9.16D-01 Trust test= 9.16D-01 RLast= 1.79D-02 DXMaxT set to 2.30D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00146 0.00227 0.00273 0.00302 0.00415 Eigenvalues --- 0.00666 0.01806 0.02673 0.02823 0.02831 Eigenvalues --- 0.02849 0.02861 0.02866 0.02869 0.02876 Eigenvalues --- 0.03349 0.03528 0.04080 0.04653 0.04700 Eigenvalues --- 0.05018 0.05143 0.05237 0.05331 0.05402 Eigenvalues --- 0.05498 0.05519 0.05593 0.06084 0.08803 Eigenvalues --- 0.12213 0.15323 0.15687 0.15840 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16004 Eigenvalues --- 0.16011 0.16026 0.16058 0.16152 0.16320 Eigenvalues --- 0.16853 0.16999 0.19948 0.21285 0.21999 Eigenvalues --- 0.22001 0.23457 0.24631 0.26385 0.28418 Eigenvalues --- 0.28679 0.28902 0.29766 0.31115 0.31419 Eigenvalues --- 0.31878 0.31984 0.32024 0.32111 0.32144 Eigenvalues --- 0.32183 0.32249 0.32298 0.32364 0.32371 Eigenvalues --- 0.32460 0.33107 0.33237 0.33246 0.33253 Eigenvalues --- 0.33330 0.33624 0.38476 0.50320 0.50584 Eigenvalues --- 0.55769 0.56538 0.56897 0.58466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.63991305D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09577 -0.07760 -0.10287 0.11064 -0.02595 Iteration 1 RMS(Cart)= 0.00092871 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88089 0.00001 0.00005 -0.00001 0.00004 2.88093 R2 2.07988 0.00000 -0.00001 0.00002 0.00002 2.07990 R3 2.94807 -0.00004 -0.00002 -0.00013 -0.00015 2.94792 R4 2.94965 0.00003 0.00002 0.00013 0.00015 2.94980 R5 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R6 2.64699 0.00002 0.00003 0.00001 0.00004 2.64703 R7 2.63539 0.00002 0.00003 0.00002 0.00005 2.63544 R8 2.05534 0.00000 -0.00001 0.00001 0.00000 2.05534 R9 2.63962 0.00000 0.00001 0.00000 0.00001 2.63963 R10 2.05455 0.00000 0.00000 0.00000 0.00000 2.05455 R11 2.63562 0.00002 0.00003 0.00002 0.00004 2.63566 R12 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R13 2.63941 0.00000 0.00002 0.00000 0.00002 2.63943 R14 2.05447 0.00000 0.00000 0.00000 0.00000 2.05446 R15 2.05592 0.00000 0.00000 0.00001 0.00000 2.05592 R16 2.90454 0.00000 0.00002 -0.00001 0.00001 2.90455 R17 2.90388 0.00000 -0.00002 0.00000 -0.00002 2.90386 R18 2.08045 0.00001 -0.00001 0.00004 0.00003 2.08047 R19 2.06706 0.00000 -0.00001 0.00001 0.00000 2.06707 R20 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R21 2.07560 0.00000 -0.00001 0.00000 0.00000 2.07559 R22 2.06813 0.00000 0.00000 -0.00001 -0.00001 2.06812 R23 2.07456 0.00000 -0.00001 0.00001 0.00000 2.07456 R24 2.07214 0.00000 0.00000 -0.00001 -0.00001 2.07213 R25 2.89962 -0.00001 0.00000 -0.00003 -0.00003 2.89960 R26 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 R27 2.07091 -0.00001 -0.00001 -0.00002 -0.00003 2.07088 R28 2.07199 0.00000 -0.00001 0.00001 0.00000 2.07198 R29 2.07292 0.00000 -0.00001 0.00000 -0.00001 2.07291 R30 2.06832 0.00001 -0.00002 0.00002 0.00000 2.06831 A1 1.86656 -0.00001 -0.00001 -0.00008 -0.00008 1.86648 A2 1.94143 0.00002 0.00006 0.00014 0.00019 1.94162 A3 1.93328 -0.00001 -0.00013 -0.00001 -0.00013 1.93315 A4 1.86277 0.00000 -0.00004 0.00000 -0.00004 1.86273 A5 1.87570 0.00001 -0.00002 0.00000 -0.00002 1.87567 A6 1.97798 -0.00001 0.00013 -0.00005 0.00008 1.97806 A7 2.11381 0.00001 0.00002 0.00004 0.00007 2.11388 A8 2.11148 -0.00001 -0.00003 -0.00005 -0.00008 2.11140 A9 2.05781 0.00000 0.00000 0.00001 0.00001 2.05782 A10 2.11365 0.00000 -0.00001 0.00000 -0.00001 2.11364 A11 2.08793 0.00000 0.00002 0.00002 0.00004 2.08796 A12 2.08160 0.00000 -0.00001 -0.00002 -0.00003 2.08158 A13 2.09875 0.00000 0.00001 0.00000 0.00001 2.09875 A14 2.08921 0.00000 0.00000 0.00000 -0.00001 2.08920 A15 2.09523 0.00000 0.00000 0.00001 0.00000 2.09523 A16 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A17 2.09945 0.00000 0.00001 0.00000 0.00000 2.09946 A18 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A19 2.09672 0.00000 0.00000 0.00000 -0.00001 2.09671 A20 2.09689 0.00000 -0.00001 0.00001 0.00000 2.09689 A21 2.08957 0.00000 0.00001 0.00000 0.00001 2.08958 A22 2.11634 0.00000 0.00000 0.00000 0.00000 2.11634 A23 2.08090 0.00000 0.00000 0.00001 0.00000 2.08090 A24 2.08595 0.00000 0.00000 0.00000 0.00000 2.08594 A25 1.94768 0.00000 -0.00006 -0.00003 -0.00009 1.94759 A26 1.97298 -0.00001 0.00010 -0.00009 0.00001 1.97299 A27 1.86776 0.00001 0.00004 0.00010 0.00013 1.86789 A28 1.91259 0.00001 0.00001 0.00000 0.00001 1.91260 A29 1.88209 0.00000 0.00000 0.00003 0.00003 1.88212 A30 1.87665 0.00000 -0.00009 -0.00001 -0.00010 1.87656 A31 1.95451 0.00001 0.00002 0.00000 0.00002 1.95453 A32 1.93141 0.00000 0.00002 0.00001 0.00003 1.93143 A33 1.93331 0.00000 -0.00002 0.00003 0.00001 1.93331 A34 1.88551 -0.00001 -0.00003 -0.00002 -0.00005 1.88546 A35 1.88057 0.00000 0.00001 0.00000 0.00001 1.88058 A36 1.87572 0.00000 -0.00001 -0.00002 -0.00002 1.87570 A37 1.96442 0.00000 -0.00002 0.00001 -0.00001 1.96441 A38 1.93861 0.00001 0.00006 0.00003 0.00009 1.93870 A39 1.92408 -0.00001 -0.00004 -0.00001 -0.00005 1.92403 A40 1.88437 0.00000 0.00001 -0.00002 -0.00001 1.88436 A41 1.87436 0.00000 -0.00001 -0.00001 -0.00001 1.87435 A42 1.87452 0.00000 -0.00001 0.00000 -0.00001 1.87451 A43 1.99729 0.00000 0.00010 -0.00003 0.00007 1.99736 A44 1.91504 0.00000 -0.00003 0.00000 -0.00003 1.91501 A45 1.89868 -0.00001 -0.00004 0.00002 -0.00003 1.89865 A46 1.91673 -0.00001 0.00001 -0.00003 -0.00001 1.91671 A47 1.88465 0.00000 -0.00005 0.00004 0.00000 1.88465 A48 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 A49 1.93464 0.00000 -0.00003 0.00003 0.00000 1.93464 A50 1.93143 0.00000 -0.00002 0.00002 0.00000 1.93143 A51 1.96178 -0.00001 0.00004 -0.00006 -0.00002 1.96176 A52 1.87676 0.00000 0.00001 0.00002 0.00003 1.87679 A53 1.87953 0.00000 -0.00001 -0.00001 -0.00002 1.87951 A54 1.87635 0.00000 0.00002 0.00000 0.00002 1.87637 D1 3.09734 0.00000 0.00051 0.00069 0.00120 3.09853 D2 -0.03035 0.00000 0.00074 0.00071 0.00145 -0.02890 D3 -1.15808 0.00001 0.00048 0.00072 0.00120 -1.15688 D4 1.99742 0.00001 0.00072 0.00073 0.00145 1.99887 D5 1.05844 0.00000 0.00060 0.00075 0.00134 1.05978 D6 -2.06925 0.00001 0.00084 0.00076 0.00160 -2.06765 D7 -0.99458 0.00000 -0.00035 0.00029 -0.00006 -0.99464 D8 3.12330 0.00000 -0.00039 0.00038 -0.00001 3.12329 D9 1.06053 0.00000 -0.00036 0.00038 0.00002 1.06054 D10 1.03551 0.00000 -0.00035 0.00027 -0.00008 1.03543 D11 -1.12979 0.00000 -0.00039 0.00035 -0.00004 -1.12983 D12 3.09062 0.00000 -0.00036 0.00035 -0.00001 3.09061 D13 3.09674 0.00000 -0.00033 0.00024 -0.00009 3.09665 D14 0.93144 0.00000 -0.00037 0.00032 -0.00005 0.93139 D15 -1.13133 0.00000 -0.00034 0.00032 -0.00002 -1.13135 D16 2.38573 -0.00001 0.00005 -0.00031 -0.00025 2.38548 D17 -1.73402 -0.00001 0.00012 -0.00036 -0.00024 -1.73426 D18 0.27656 -0.00001 0.00008 -0.00035 -0.00028 0.27628 D19 0.35247 0.00000 0.00014 -0.00020 -0.00007 0.35241 D20 2.51590 0.00000 0.00020 -0.00026 -0.00006 2.51585 D21 -1.75670 0.00000 0.00016 -0.00025 -0.00009 -1.75679 D22 -1.70124 0.00001 0.00013 -0.00017 -0.00004 -1.70129 D23 0.46219 0.00001 0.00019 -0.00023 -0.00004 0.46215 D24 2.47277 0.00000 0.00015 -0.00022 -0.00007 2.47270 D25 -3.13110 0.00001 0.00023 0.00015 0.00038 -3.13071 D26 0.00627 0.00001 0.00024 0.00017 0.00040 0.00668 D27 -0.00299 0.00000 0.00000 0.00014 0.00014 -0.00286 D28 3.13437 0.00001 0.00001 0.00015 0.00016 3.13453 D29 3.12992 -0.00001 -0.00023 -0.00016 -0.00040 3.12952 D30 -0.01116 -0.00001 -0.00027 -0.00018 -0.00045 -0.01162 D31 0.00180 0.00000 0.00000 -0.00015 -0.00016 0.00164 D32 -3.13928 -0.00001 -0.00005 -0.00016 -0.00021 -3.13949 D33 0.00203 0.00000 0.00000 -0.00002 -0.00002 0.00201 D34 -3.14145 0.00000 0.00001 0.00000 0.00001 -3.14144 D35 -3.13535 0.00000 0.00000 -0.00004 -0.00004 -3.13540 D36 0.00435 0.00000 0.00001 -0.00001 -0.00001 0.00434 D37 0.00022 0.00000 -0.00001 -0.00008 -0.00009 0.00013 D38 3.14037 0.00000 0.00001 -0.00005 -0.00003 3.14034 D39 -3.13948 0.00000 -0.00002 -0.00010 -0.00012 -3.13960 D40 0.00067 0.00000 0.00001 -0.00007 -0.00007 0.00061 D41 -0.00140 0.00000 0.00001 0.00006 0.00007 -0.00133 D42 3.13926 0.00000 0.00003 0.00006 0.00009 3.13935 D43 -3.14156 0.00000 -0.00002 0.00003 0.00001 -3.14154 D44 -0.00089 0.00000 0.00001 0.00002 0.00003 -0.00086 D45 0.00038 0.00000 0.00000 0.00005 0.00005 0.00043 D46 3.14145 0.00000 0.00004 0.00007 0.00011 3.14156 D47 -3.14029 0.00000 -0.00003 0.00006 0.00003 -3.14026 D48 0.00078 0.00000 0.00001 0.00007 0.00009 0.00087 D49 1.01130 0.00001 -0.00008 0.00017 0.00009 1.01139 D50 3.11613 0.00000 -0.00008 0.00014 0.00006 3.11619 D51 -1.08855 0.00000 -0.00009 0.00015 0.00005 -1.08849 D52 -3.07295 0.00000 0.00001 0.00004 0.00005 -3.07291 D53 -0.96813 0.00000 0.00001 0.00001 0.00002 -0.96811 D54 1.11038 0.00000 0.00000 0.00002 0.00001 1.11039 D55 -1.03517 0.00000 -0.00009 0.00005 -0.00004 -1.03521 D56 1.06966 0.00000 -0.00010 0.00002 -0.00007 1.06958 D57 -3.13502 0.00000 -0.00011 0.00003 -0.00008 -3.13510 D58 -1.05821 0.00000 -0.00013 0.00009 -0.00004 -1.05826 D59 1.05706 0.00000 -0.00008 0.00009 0.00000 1.05706 D60 3.13274 0.00000 -0.00009 0.00010 0.00001 3.13275 D61 3.04057 0.00000 -0.00013 0.00018 0.00005 3.04062 D62 -1.12734 0.00000 -0.00008 0.00018 0.00010 -1.12724 D63 0.94834 0.00000 -0.00008 0.00020 0.00011 0.94845 D64 0.99936 0.00000 -0.00008 0.00015 0.00007 0.99943 D65 3.11464 0.00000 -0.00004 0.00015 0.00011 3.11475 D66 -1.09287 0.00000 -0.00004 0.00016 0.00012 -1.09275 D67 -3.13427 0.00000 -0.00004 -0.00022 -0.00026 -3.13452 D68 -1.05358 0.00000 -0.00007 -0.00016 -0.00023 -1.05381 D69 1.04451 0.00000 -0.00004 -0.00018 -0.00022 1.04429 D70 0.98639 0.00000 -0.00009 -0.00017 -0.00026 0.98613 D71 3.06708 0.00000 -0.00012 -0.00012 -0.00023 3.06685 D72 -1.11802 0.00000 -0.00008 -0.00014 -0.00022 -1.11824 D73 -1.01735 0.00000 -0.00006 -0.00018 -0.00025 -1.01760 D74 1.06334 0.00000 -0.00009 -0.00013 -0.00022 1.06312 D75 -3.12176 0.00000 -0.00006 -0.00015 -0.00021 -3.12197 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004979 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-4.094351D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027319 0.096266 -0.108950 2 6 0 -0.031652 0.035346 1.413213 3 6 0 1.112287 0.268469 2.193708 4 6 0 1.060900 0.200007 3.585694 5 6 0 -0.139234 -0.106565 4.231323 6 6 0 -1.283869 -0.343289 3.470368 7 6 0 -1.226464 -0.271860 2.076650 8 1 0 -2.125404 -0.458380 1.492915 9 1 0 -2.224250 -0.584994 3.959462 10 1 0 -0.179754 -0.161229 5.315975 11 1 0 1.960439 0.384763 4.167715 12 1 0 2.056509 0.502750 1.707381 13 1 0 -0.975750 -0.164450 -0.479457 14 6 0 0.326995 1.544395 -0.605563 15 6 0 -0.714001 2.547841 -0.084157 16 1 0 -0.763520 2.555968 1.008536 17 1 0 -0.474653 3.563587 -0.420566 18 1 0 -1.715359 2.302440 -0.462902 19 6 0 0.421012 1.648125 -2.135829 20 1 0 1.220450 1.026204 -2.550352 21 1 0 -0.522221 1.347986 -2.610612 22 1 0 0.623293 2.683727 -2.434108 23 1 0 1.306961 1.830200 -0.193196 24 6 0 1.024105 -0.967464 -0.667089 25 6 0 0.513489 -1.733444 -1.894660 26 1 0 1.254394 -2.467751 -2.232370 27 1 0 -0.407252 -2.279339 -1.654865 28 1 0 0.293495 -1.071108 -2.737782 29 1 0 1.985344 -0.488667 -0.899985 30 1 0 1.239527 -1.697232 0.121549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524523 0.000000 3 C 2.551283 1.404320 0.000000 4 C 3.837896 2.437305 1.394615 0.000000 5 C 4.348201 2.823731 2.420502 1.396834 0.000000 6 C 3.837178 2.437888 2.783104 2.409650 1.394733 7 C 2.546436 1.400750 2.403209 2.780631 2.419093 8 H 2.740040 2.152653 3.391469 3.868557 3.401106 9 H 4.699537 3.416971 3.870240 3.398255 2.156408 10 H 5.434979 3.910515 3.406253 2.159534 1.086784 11 H 4.702133 3.417280 2.151648 1.087223 2.157330 12 H 2.753525 2.159957 1.087639 2.147313 3.400417 13 H 1.100634 2.124486 3.419522 4.561384 4.784826 14 C 1.559971 2.545842 3.174995 4.462357 5.132105 15 C 2.561326 3.003389 3.703989 4.704296 5.098980 16 H 2.815020 2.655735 3.186838 3.939645 4.226722 17 H 3.517300 4.000935 4.495622 5.451762 5.934863 18 H 2.833622 3.390338 4.380662 5.340315 5.506653 19 C 2.582925 3.924495 4.596325 5.936525 6.628230 20 H 2.872071 4.273103 4.805410 6.193474 7.008782 21 H 2.850809 4.260851 5.188301 6.497564 7.005318 22 H 3.529377 4.716434 5.243021 6.526744 7.266027 23 H 2.156644 2.755710 2.859059 4.122874 5.041717 24 C 1.560968 2.539273 3.117606 4.410273 5.107734 25 C 2.602490 3.790491 4.591401 5.837137 6.371848 26 H 3.548071 4.605397 5.205503 6.403455 7.021162 27 H 2.867438 3.861599 4.859201 5.980475 6.280126 28 H 2.888662 4.308215 5.175373 6.495459 7.048831 29 H 2.191288 3.113478 3.302487 4.631434 5.566880 30 H 2.176974 2.507214 2.859023 3.953697 4.617515 6 7 8 9 10 6 C 0.000000 7 C 1.396728 0.000000 8 H 2.152149 1.087947 0.000000 9 H 1.087176 2.153743 2.471771 0.000000 10 H 2.158352 3.406035 4.299958 2.489913 0.000000 11 H 3.397335 3.867823 4.955760 4.300630 2.489384 12 H 3.870663 3.393272 4.296296 4.957817 4.296940 13 H 3.965859 2.570618 2.301815 4.630292 5.849842 14 C 4.771943 3.592531 3.798549 5.646468 6.183087 15 C 4.617145 3.589208 3.676490 5.333513 6.065138 16 H 3.838889 3.058071 3.342999 4.550532 5.126205 17 H 5.572960 4.638099 4.750011 6.281438 6.846103 18 H 4.759903 3.649022 3.408150 5.305992 6.467084 19 C 6.188844 4.913807 4.908094 7.009765 7.691818 20 H 6.663047 5.392727 5.454057 7.539204 8.077727 21 H 6.357581 5.009020 4.761522 7.056854 8.076250 22 H 6.903834 5.701231 5.731464 7.724686 8.294724 23 H 4.985796 3.998638 4.456647 5.962146 6.043764 24 C 4.778586 3.616217 3.852816 5.665956 6.156001 25 C 5.826366 4.575474 4.479421 6.563908 7.412537 26 H 6.593734 5.435461 5.416490 7.347415 8.022116 27 H 5.548401 4.315701 4.021997 6.139458 7.289085 28 H 6.446621 5.111538 4.911752 7.171361 8.118796 29 H 5.459750 4.384412 4.756589 6.429944 6.590374 30 H 4.406277 3.454738 3.839032 5.288137 5.599619 11 12 13 14 15 11 H 0.000000 12 H 2.465035 0.000000 13 H 5.524405 3.797632 0.000000 14 C 5.176589 3.070172 2.152487 0.000000 15 C 5.468999 3.881717 2.753415 1.537023 0.000000 16 H 4.702605 3.557620 3.108028 2.194953 1.093844 17 H 6.089903 4.505959 3.762024 2.180367 1.096449 18 H 6.215432 4.709140 2.575430 2.183161 1.098357 19 C 6.610642 4.330935 2.824879 1.536657 2.511395 20 H 6.789069 4.370502 3.244928 2.202042 3.484193 21 H 7.282659 5.099935 2.652353 2.186314 2.803464 22 H 7.117392 4.895171 3.806535 2.174729 2.707229 23 H 4.640461 2.436420 3.044888 1.100938 2.147367 24 C 5.106914 2.977498 2.163206 2.607525 3.964617 25 C 6.582770 4.511781 2.585029 3.527149 4.807707 26 H 7.042473 4.998889 3.653963 4.427628 5.800479 27 H 6.826847 5.011470 2.485464 4.032505 5.085557 28 H 7.251493 5.034354 2.744639 3.374661 4.599300 29 H 5.142478 2.790399 3.008328 2.640104 4.143961 30 H 4.607155 2.832356 2.760088 3.445222 4.677524 16 17 18 19 20 16 H 0.000000 17 H 1.772307 0.000000 18 H 1.770707 1.769643 0.000000 19 C 3.480565 2.722745 2.791217 0.000000 20 H 4.352241 3.721247 3.821675 1.094402 0.000000 21 H 3.823046 3.115679 2.635758 1.097812 1.773155 22 H 3.713674 2.456418 3.082260 1.096522 1.765642 23 H 2.501558 2.496092 3.070858 2.142867 2.492002 24 C 4.291608 4.778857 4.270671 3.059775 2.749535 25 C 5.334637 5.586404 4.827634 3.391418 2.923248 26 H 6.309771 6.530641 5.891110 4.200509 3.508559 27 H 5.531802 5.972255 4.911682 4.042564 3.791824 28 H 5.320513 5.238314 4.537774 2.787980 2.300672 29 H 4.524213 4.764681 4.655805 2.922383 2.367194 30 H 4.784209 5.559544 5.007027 4.117904 3.815301 21 22 23 24 25 21 H 0.000000 22 H 1.768491 0.000000 23 H 3.069583 2.493510 0.000000 24 C 3.395544 4.076052 2.851580 0.000000 25 C 3.328737 4.451343 4.027919 1.534400 0.000000 26 H 4.226024 5.193911 4.757455 2.180366 1.096447 27 H 3.752887 5.128476 4.686504 2.178417 1.096935 28 H 2.556087 3.781503 3.989940 2.198250 1.094505 29 H 3.547876 3.777936 2.517319 1.098848 2.169149 30 H 4.454416 5.109201 3.542089 1.095864 2.143255 26 27 28 29 30 26 H 0.000000 27 H 1.769203 0.000000 28 H 1.769006 1.767365 0.000000 29 H 2.495258 3.082348 2.564974 0.000000 30 H 2.476864 2.491260 3.076164 1.749401 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.851544 -0.211386 0.226161 2 6 0 0.666651 -0.150604 0.101426 3 6 0 1.292180 -0.152686 -1.155882 4 6 0 2.681515 -0.110056 -1.269389 5 6 0 3.480102 -0.066626 -0.124174 6 6 0 2.874331 -0.066505 1.132139 7 6 0 1.482341 -0.107866 1.239373 8 1 0 1.020392 -0.107400 2.224376 9 1 0 3.483604 -0.035073 2.032000 10 1 0 4.562870 -0.034564 -0.211848 11 1 0 3.141878 -0.112493 -2.254332 12 1 0 0.685959 -0.192050 -2.058048 13 1 0 -1.084006 -0.242306 1.301522 14 6 0 -1.517459 1.080647 -0.340158 15 6 0 -0.987631 2.342883 0.358757 16 1 0 0.097897 2.438420 0.263905 17 1 0 -1.446072 3.242793 -0.068083 18 1 0 -1.229933 2.325779 1.429917 19 6 0 -3.051665 1.052073 -0.258235 20 1 0 -3.487106 0.225503 -0.828226 21 1 0 -3.389883 0.961115 0.782210 22 1 0 -3.470327 1.982933 -0.658962 23 1 0 -1.243553 1.144399 -1.404571 24 6 0 -1.407010 -1.523568 -0.411223 25 6 0 -2.490970 -2.223337 0.419283 26 1 0 -2.833055 -3.138857 -0.077704 27 1 0 -2.100571 -2.508054 1.404063 28 1 0 -3.366309 -1.587125 0.583469 29 1 0 -1.788373 -1.313207 -1.420072 30 1 0 -0.578453 -2.227614 -0.548087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4666444 0.5857048 0.5105724 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 698.4131825400 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.63D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000622 -0.000002 -0.000090 Ang= -0.07 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) = -468.127370703 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0102 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 -0.000011739 0.000028525 0.000000915 2 6 0.000010737 -0.000004786 0.000000150 3 6 -0.000011105 -0.000004552 -0.000001408 4 6 -0.000009946 -0.000006399 0.000003467 5 6 -0.000000643 0.000003410 -0.000004962 6 6 -0.000002291 0.000002751 -0.000007552 7 6 -0.000000693 -0.000001097 0.000004944 8 1 -0.000002662 0.000005659 -0.000002115 9 1 -0.000004574 0.000003332 -0.000002828 10 1 -0.000005089 -0.000002559 -0.000001057 11 1 -0.000004090 -0.000002650 0.000000995 12 1 -0.000001299 -0.000001566 0.000003059 13 1 -0.000000889 0.000002506 -0.000000159 14 6 -0.000000720 -0.000020967 0.000008917 15 6 0.000009280 -0.000000490 0.000001738 16 1 0.000002331 0.000002414 0.000000839 17 1 0.000006613 0.000003523 -0.000000138 18 1 0.000005089 0.000003474 -0.000000825 19 6 0.000006108 -0.000004121 -0.000000999 20 1 0.000007086 -0.000006375 -0.000002817 21 1 0.000004179 0.000000905 0.000000030 22 1 0.000007009 0.000000553 -0.000000097 23 1 0.000001307 0.000001133 0.000001338 24 6 0.000013382 -0.000008074 -0.000012846 25 6 -0.000006469 0.000000029 0.000011463 26 1 -0.000001741 -0.000001510 0.000001218 27 1 -0.000002595 0.000001058 -0.000004916 28 1 -0.000000711 0.000007268 -0.000005980 29 1 -0.000001722 -0.000004862 0.000002196 30 1 -0.000004144 0.000003469 0.000007429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028525 RMS 0.000006193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025710 RMS 0.000004241 Search for a local minimum. Step number 14 out of a maximum of 169 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 6 7 8 9 10 11 12 13 14 DE= 3.48D-07 DEPred=-4.09D-08 R=-8.49D+00 Trust test=-8.49D+00 RLast= 3.65D-03 DXMaxT set to 1.15D+00 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00148 0.00245 0.00262 0.00284 0.00342 Eigenvalues --- 0.00669 0.01805 0.02614 0.02822 0.02827 Eigenvalues --- 0.02846 0.02858 0.02862 0.02867 0.02873 Eigenvalues --- 0.03354 0.03495 0.04168 0.04657 0.04709 Eigenvalues --- 0.05050 0.05131 0.05240 0.05344 0.05393 Eigenvalues --- 0.05498 0.05527 0.05573 0.06006 0.08811 Eigenvalues --- 0.12013 0.15182 0.15708 0.15900 0.15955 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16011 0.16043 0.16050 0.16152 0.16223 Eigenvalues --- 0.16396 0.16991 0.19940 0.21309 0.21997 Eigenvalues --- 0.22001 0.23460 0.24656 0.25910 0.28414 Eigenvalues --- 0.28630 0.28931 0.29648 0.30930 0.31478 Eigenvalues --- 0.31888 0.31992 0.32037 0.32118 0.32140 Eigenvalues --- 0.32180 0.32253 0.32285 0.32348 0.32415 Eigenvalues --- 0.32452 0.33123 0.33201 0.33244 0.33253 Eigenvalues --- 0.33328 0.33646 0.38635 0.50320 0.50586 Eigenvalues --- 0.55579 0.56541 0.56857 0.60538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.76618688D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.58941 -0.57737 -0.03974 0.06013 -0.03244 Iteration 1 RMS(Cart)= 0.00061711 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88093 0.00000 0.00000 0.00000 0.00000 2.88093 R2 2.07990 0.00000 0.00001 -0.00001 0.00000 2.07990 R3 2.94792 -0.00003 -0.00009 -0.00004 -0.00013 2.94779 R4 2.94980 0.00000 0.00007 0.00000 0.00007 2.94987 R5 2.65378 -0.00001 0.00000 -0.00002 -0.00002 2.65376 R6 2.64703 0.00000 0.00002 -0.00001 0.00001 2.64704 R7 2.63544 0.00000 0.00002 -0.00001 0.00001 2.63545 R8 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R9 2.63963 -0.00001 0.00000 -0.00002 -0.00002 2.63962 R10 2.05455 0.00000 0.00000 0.00000 0.00000 2.05455 R11 2.63566 0.00000 0.00002 -0.00001 0.00000 2.63567 R12 2.05373 0.00000 0.00000 0.00000 0.00000 2.05372 R13 2.63943 -0.00001 0.00000 -0.00002 -0.00001 2.63942 R14 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R15 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R16 2.90455 0.00000 -0.00001 0.00001 0.00000 2.90455 R17 2.90386 0.00001 -0.00001 0.00003 0.00002 2.90388 R18 2.08047 0.00000 0.00002 -0.00002 0.00000 2.08047 R19 2.06707 0.00000 0.00000 0.00000 0.00001 2.06707 R20 2.07199 0.00000 0.00000 0.00001 0.00001 2.07200 R21 2.07559 0.00000 0.00000 -0.00001 0.00000 2.07559 R22 2.06812 0.00001 0.00000 0.00001 0.00001 2.06813 R23 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 R24 2.07213 0.00000 -0.00001 0.00001 0.00000 2.07213 R25 2.89960 0.00000 -0.00002 0.00000 -0.00001 2.89958 R26 2.07652 0.00000 0.00000 -0.00001 -0.00001 2.07652 R27 2.07088 0.00000 -0.00001 0.00001 0.00000 2.07088 R28 2.07198 0.00000 0.00000 0.00000 0.00000 2.07199 R29 2.07291 0.00000 0.00000 0.00000 0.00000 2.07290 R30 2.06831 0.00001 0.00000 0.00002 0.00002 2.06834 A1 1.86648 0.00000 -0.00005 0.00002 -0.00003 1.86645 A2 1.94162 0.00002 0.00011 0.00005 0.00016 1.94178 A3 1.93315 0.00000 -0.00005 -0.00005 -0.00010 1.93305 A4 1.86273 0.00000 0.00001 0.00000 0.00001 1.86274 A5 1.87567 0.00000 0.00000 -0.00002 -0.00002 1.87565 A6 1.97806 -0.00001 -0.00002 0.00001 -0.00002 1.97804 A7 2.11388 0.00001 0.00003 0.00003 0.00006 2.11394 A8 2.11140 -0.00001 -0.00004 -0.00002 -0.00005 2.11135 A9 2.05782 0.00000 0.00001 -0.00001 0.00000 2.05782 A10 2.11364 0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.08796 0.00000 0.00002 0.00000 0.00002 2.08798 A12 2.08158 0.00000 -0.00001 0.00000 -0.00002 2.08156 A13 2.09875 0.00000 0.00000 0.00000 0.00001 2.09876 A14 2.08920 0.00000 0.00000 0.00000 -0.00001 2.08919 A15 2.09523 0.00000 0.00000 0.00000 0.00000 2.09524 A16 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A17 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A18 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A19 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A20 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A21 2.08958 0.00000 0.00000 0.00000 0.00000 2.08959 A22 2.11634 0.00000 0.00000 0.00001 0.00001 2.11635 A23 2.08090 0.00000 0.00000 -0.00001 0.00000 2.08090 A24 2.08594 0.00000 0.00000 0.00000 0.00000 2.08594 A25 1.94759 0.00001 -0.00003 0.00004 0.00001 1.94760 A26 1.97299 -0.00001 -0.00003 -0.00001 -0.00004 1.97295 A27 1.86789 0.00000 0.00007 0.00000 0.00007 1.86796 A28 1.91260 0.00001 0.00001 0.00004 0.00004 1.91264 A29 1.88212 -0.00001 0.00002 -0.00005 -0.00004 1.88208 A30 1.87656 0.00000 -0.00003 -0.00001 -0.00004 1.87651 A31 1.95453 0.00000 0.00000 0.00001 0.00001 1.95454 A32 1.93143 0.00000 0.00001 0.00001 0.00002 1.93146 A33 1.93331 0.00000 0.00001 -0.00002 -0.00001 1.93331 A34 1.88546 0.00000 -0.00002 0.00000 -0.00002 1.88544 A35 1.88058 0.00000 0.00000 -0.00001 -0.00001 1.88057 A36 1.87570 0.00000 -0.00001 0.00000 -0.00001 1.87569 A37 1.96441 0.00000 -0.00001 0.00002 0.00001 1.96441 A38 1.93870 0.00000 0.00004 -0.00004 0.00000 1.93870 A39 1.92403 0.00000 -0.00001 0.00002 0.00001 1.92404 A40 1.88436 0.00000 -0.00001 -0.00001 -0.00002 1.88434 A41 1.87435 0.00000 0.00000 0.00001 0.00000 1.87435 A42 1.87451 0.00000 0.00000 0.00000 -0.00001 1.87450 A43 1.99736 -0.00001 -0.00001 0.00001 -0.00001 1.99735 A44 1.91501 0.00000 -0.00001 0.00001 0.00000 1.91501 A45 1.89865 0.00000 0.00000 -0.00007 -0.00007 1.89858 A46 1.91671 0.00000 0.00000 0.00001 0.00002 1.91673 A47 1.88465 0.00001 0.00002 0.00004 0.00007 1.88472 A48 1.84495 0.00000 0.00000 -0.00001 -0.00001 1.84494 A49 1.93464 0.00000 0.00001 -0.00002 -0.00001 1.93463 A50 1.93143 0.00001 0.00000 0.00004 0.00004 1.93147 A51 1.96176 0.00000 -0.00002 0.00001 -0.00002 1.96175 A52 1.87679 0.00000 0.00002 -0.00001 0.00000 1.87679 A53 1.87951 0.00000 -0.00001 -0.00001 -0.00001 1.87950 A54 1.87637 0.00000 0.00001 -0.00001 0.00000 1.87636 D1 3.09853 0.00000 0.00050 0.00021 0.00071 3.09925 D2 -0.02890 0.00000 0.00062 0.00024 0.00086 -0.02804 D3 -1.15688 0.00001 0.00054 0.00025 0.00079 -1.15609 D4 1.99887 0.00001 0.00066 0.00027 0.00093 1.99980 D5 1.05978 0.00000 0.00055 0.00025 0.00081 1.06059 D6 -2.06765 0.00000 0.00067 0.00028 0.00095 -2.06670 D7 -0.99464 0.00000 0.00009 -0.00001 0.00008 -0.99456 D8 3.12329 0.00000 0.00012 -0.00008 0.00005 3.12333 D9 1.06054 0.00000 0.00014 -0.00006 0.00008 1.06062 D10 1.03543 0.00000 0.00009 0.00004 0.00013 1.03556 D11 -1.12983 0.00000 0.00013 -0.00003 0.00010 -1.12973 D12 3.09061 0.00000 0.00014 -0.00001 0.00013 3.09075 D13 3.09665 0.00000 0.00008 0.00001 0.00010 3.09674 D14 0.93139 0.00000 0.00012 -0.00005 0.00007 0.93146 D15 -1.13135 0.00000 0.00013 -0.00003 0.00010 -1.13125 D16 2.38548 0.00000 -0.00025 0.00005 -0.00020 2.38528 D17 -1.73426 0.00000 -0.00027 0.00009 -0.00018 -1.73445 D18 0.27628 -0.00001 -0.00028 0.00005 -0.00023 0.27605 D19 0.35241 0.00000 -0.00017 0.00008 -0.00009 0.35231 D20 2.51585 0.00000 -0.00019 0.00011 -0.00008 2.51577 D21 -1.75679 0.00000 -0.00019 0.00007 -0.00012 -1.75692 D22 -1.70129 0.00001 -0.00017 0.00009 -0.00008 -1.70136 D23 0.46215 0.00000 -0.00018 0.00012 -0.00006 0.46209 D24 2.47270 0.00000 -0.00019 0.00008 -0.00011 2.47259 D25 -3.13071 0.00000 0.00018 0.00000 0.00018 -3.13053 D26 0.00668 0.00000 0.00019 0.00003 0.00022 0.00689 D27 -0.00286 0.00000 0.00007 -0.00003 0.00004 -0.00282 D28 3.13453 0.00000 0.00007 0.00000 0.00007 3.13461 D29 3.12952 0.00000 -0.00019 0.00000 -0.00019 3.12933 D30 -0.01162 0.00000 -0.00021 0.00000 -0.00022 -0.01183 D31 0.00164 0.00000 -0.00007 0.00002 -0.00005 0.00159 D32 -3.13949 0.00000 -0.00010 0.00002 -0.00008 -3.13957 D33 0.00201 0.00000 -0.00001 0.00001 0.00000 0.00201 D34 -3.14144 0.00000 0.00001 0.00003 0.00004 -3.14140 D35 -3.13540 0.00000 -0.00002 -0.00002 -0.00004 -3.13543 D36 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D37 0.00013 0.00000 -0.00004 0.00001 -0.00003 0.00010 D38 3.14034 0.00000 -0.00002 -0.00002 -0.00005 3.14030 D39 -3.13960 0.00000 -0.00006 -0.00001 -0.00007 -3.13967 D40 0.00061 0.00000 -0.00004 -0.00004 -0.00008 0.00053 D41 -0.00133 0.00000 0.00003 -0.00001 0.00002 -0.00131 D42 3.13935 0.00000 0.00003 -0.00001 0.00002 3.13937 D43 -3.14154 0.00000 0.00002 0.00002 0.00004 -3.14151 D44 -0.00086 0.00000 0.00002 0.00002 0.00004 -0.00082 D45 0.00043 0.00000 0.00002 0.00000 0.00002 0.00045 D46 3.14156 0.00000 0.00005 0.00000 0.00005 -3.14158 D47 -3.14026 0.00000 0.00002 -0.00001 0.00002 -3.14024 D48 0.00087 0.00000 0.00005 0.00000 0.00005 0.00092 D49 1.01139 0.00000 0.00008 -0.00008 0.00001 1.01140 D50 3.11619 0.00000 0.00007 -0.00006 0.00001 3.11620 D51 -1.08849 0.00000 0.00007 -0.00006 0.00001 -1.08848 D52 -3.07291 0.00000 0.00003 -0.00004 -0.00001 -3.07291 D53 -0.96811 0.00000 0.00001 -0.00002 -0.00001 -0.96812 D54 1.11039 0.00000 0.00002 -0.00002 0.00000 1.11039 D55 -1.03521 0.00000 0.00000 -0.00006 -0.00006 -1.03527 D56 1.06958 0.00000 -0.00001 -0.00004 -0.00006 1.06953 D57 -3.13510 0.00000 -0.00001 -0.00004 -0.00005 -3.13516 D58 -1.05826 0.00000 0.00009 0.00002 0.00010 -1.05816 D59 1.05706 0.00000 0.00010 -0.00001 0.00009 1.05715 D60 3.13275 0.00000 0.00011 -0.00002 0.00009 3.13284 D61 3.04062 0.00000 0.00014 -0.00005 0.00009 3.04071 D62 -1.12724 0.00000 0.00015 -0.00008 0.00007 -1.12717 D63 0.94845 0.00000 0.00016 -0.00009 0.00007 0.94852 D64 0.99943 0.00000 0.00014 0.00000 0.00014 0.99956 D65 3.11475 0.00000 0.00015 -0.00003 0.00012 3.11487 D66 -1.09275 0.00000 0.00016 -0.00004 0.00012 -1.09263 D67 -3.13452 0.00000 -0.00020 0.00025 0.00004 -3.13448 D68 -1.05381 0.00000 -0.00018 0.00024 0.00006 -1.05375 D69 1.04429 0.00000 -0.00018 0.00026 0.00008 1.04437 D70 0.98613 0.00000 -0.00018 0.00021 0.00004 0.98616 D71 3.06685 0.00000 -0.00015 0.00021 0.00006 3.06690 D72 -1.11824 0.00000 -0.00016 0.00023 0.00007 -1.11817 D73 -1.01760 0.00000 -0.00019 0.00019 -0.00001 -1.01761 D74 1.06312 0.00000 -0.00017 0.00018 0.00002 1.06313 D75 -3.12197 0.00000 -0.00017 0.00020 0.00003 -3.12194 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003285 0.001800 NO RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-1.229539D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027289 0.096534 -0.108929 2 6 0 -0.031671 0.035538 1.413232 3 6 0 1.112064 0.269301 2.193812 4 6 0 1.060663 0.200544 3.585789 5 6 0 -0.139278 -0.106973 4.231311 6 6 0 -1.283727 -0.344309 3.470264 7 6 0 -1.226311 -0.272570 2.076569 8 1 0 -2.125116 -0.459527 1.492766 9 1 0 -2.223967 -0.586733 3.959274 10 1 0 -0.179796 -0.161909 5.315949 11 1 0 1.960044 0.385846 4.167878 12 1 0 2.056145 0.504358 1.707586 13 1 0 -0.975828 -0.164046 -0.479406 14 6 0 0.327219 1.544489 -0.605681 15 6 0 -0.713485 2.548221 -0.084245 16 1 0 -0.762880 2.556473 1.008456 17 1 0 -0.473968 3.563894 -0.420772 18 1 0 -1.714941 2.303004 -0.462845 19 6 0 0.421112 1.647996 -2.135979 20 1 0 1.220313 1.025767 -2.550515 21 1 0 -0.522261 1.348082 -2.610627 22 1 0 0.623676 2.683497 -2.434422 23 1 0 1.307293 1.830177 -0.193491 24 6 0 1.023892 -0.967449 -0.667010 25 6 0 0.513049 -1.733518 -1.894422 26 1 0 1.253803 -2.468014 -2.232059 27 1 0 -0.407789 -2.279201 -1.654531 28 1 0 0.293160 -1.071254 -2.737644 29 1 0 1.985186 -0.488834 -0.900037 30 1 0 1.239247 -1.697081 0.121772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524523 0.000000 3 C 2.551314 1.404308 0.000000 4 C 3.837919 2.437299 1.394621 0.000000 5 C 4.348200 2.823731 2.420504 1.396826 0.000000 6 C 3.837151 2.437890 2.783103 2.409643 1.394735 7 C 2.546400 1.400754 2.403199 2.780617 2.419086 8 H 2.739978 2.152655 3.391458 3.868543 3.401099 9 H 4.699498 3.416974 3.870239 3.398248 2.156409 10 H 5.434978 3.910515 3.406256 2.159529 1.086784 11 H 4.702161 3.417268 2.151648 1.087222 2.157324 12 H 2.753598 2.159957 1.087639 2.147309 3.400411 13 H 1.100636 2.124463 3.419529 4.561363 4.784760 14 C 1.559901 2.545927 3.174783 4.462348 5.132391 15 C 2.561274 3.003478 3.703465 4.704077 5.099392 16 H 2.814998 2.655866 3.186164 3.939335 4.227248 17 H 3.517256 4.001061 4.495096 5.451582 5.935415 18 H 2.833572 3.390349 4.380152 5.340014 5.506887 19 C 2.582839 3.924529 4.596227 5.936562 6.628449 20 H 2.871954 4.273091 4.805476 6.193602 7.008905 21 H 2.850766 4.260855 5.188200 6.497543 7.005425 22 H 3.529302 4.716525 5.242845 6.526788 7.266417 23 H 2.156635 2.755923 2.858962 4.123043 5.042221 24 C 1.561004 2.539214 3.117953 4.410427 5.107537 25 C 2.602507 3.790364 4.591706 5.837225 6.371482 26 H 3.548087 4.605253 5.205892 6.403582 7.020707 27 H 2.867455 3.861431 4.859482 5.980505 6.279634 28 H 2.888695 4.308164 5.175611 6.495563 7.048629 29 H 2.191316 3.113502 3.302880 4.631698 5.566857 30 H 2.176952 2.507004 2.859403 3.953769 4.617042 6 7 8 9 10 6 C 0.000000 7 C 1.396720 0.000000 8 H 2.152140 1.087947 0.000000 9 H 1.087175 2.153739 2.471763 0.000000 10 H 2.158353 3.406027 4.299950 2.489915 0.000000 11 H 3.397330 3.867809 4.955745 4.300625 2.489381 12 H 3.870661 3.393270 4.296297 4.957816 4.296932 13 H 3.965752 2.570512 2.301659 4.630162 5.849770 14 C 4.772424 3.592996 3.799145 5.647076 6.183410 15 C 4.618056 3.590121 3.677800 5.334748 6.065618 16 H 3.840094 3.059268 3.344622 4.552125 5.126801 17 H 5.574040 4.639093 4.751403 6.282913 6.846759 18 H 4.760626 3.649790 3.409434 5.307054 6.467374 19 C 6.189161 4.914075 4.908433 7.010175 7.692079 20 H 6.663115 5.392732 5.454000 7.539268 8.077879 21 H 6.357771 5.009192 4.761767 7.057117 8.076383 22 H 6.904427 5.701739 5.732126 7.725466 8.295189 23 H 4.986469 3.999233 4.457313 5.962944 6.044317 24 C 4.778122 3.615730 3.852126 5.665337 6.155775 25 C 5.825647 4.574770 4.478394 6.562937 7.412115 26 H 6.592849 5.434631 5.415296 7.346203 8.021580 27 H 5.547486 4.314818 4.020684 6.138221 7.288518 28 H 6.446173 5.111100 4.911073 7.170733 8.118557 29 H 5.459507 4.384138 4.756148 6.429577 6.590335 30 H 4.405427 3.453902 3.837981 5.287073 5.599099 11 12 13 14 15 11 H 0.000000 12 H 2.465018 0.000000 13 H 5.524398 3.797705 0.000000 14 C 5.176431 3.069571 2.152433 0.000000 15 C 5.468471 3.880579 2.753428 1.537023 0.000000 16 H 4.701903 3.556244 3.108103 2.194964 1.093848 17 H 6.089344 4.504680 3.762025 2.180387 1.096453 18 H 6.214870 4.708184 2.575441 2.183155 1.098355 19 C 6.610593 4.330616 2.824742 1.536666 2.511439 20 H 6.789220 4.370573 3.244716 2.202060 3.484240 21 H 7.282573 5.099708 2.652236 2.186321 2.803481 22 H 7.117264 4.894574 3.806442 2.174746 2.707329 23 H 4.640443 2.435708 3.044883 1.100937 2.147339 24 C 5.107244 2.978334 2.163223 2.607479 3.964598 25 C 6.583083 4.512616 2.585009 3.527140 4.807746 26 H 7.042903 4.999955 3.653945 4.427622 5.800512 27 H 6.827119 5.012286 2.485451 4.032484 5.085593 28 H 7.251750 5.034952 2.744631 3.374691 4.599398 29 H 5.142904 2.791266 3.008325 2.640057 4.143916 30 H 4.607506 2.833454 2.760103 3.445107 4.677413 16 17 18 19 20 16 H 0.000000 17 H 1.772303 0.000000 18 H 1.770704 1.769640 0.000000 19 C 3.480609 2.722824 2.791260 0.000000 20 H 4.352285 3.721355 3.821703 1.094409 0.000000 21 H 3.823070 3.115705 2.635778 1.097812 1.773151 22 H 3.713769 2.456564 3.082372 1.096523 1.765651 23 H 2.501559 2.496061 3.070833 2.142841 2.492028 24 C 4.291593 4.778838 4.270686 3.059700 2.749378 25 C 5.334672 5.586450 4.827719 3.391377 2.923069 26 H 6.309787 6.530686 5.891194 4.200493 3.508424 27 H 5.531847 5.972294 4.911758 4.042493 3.791612 28 H 5.320610 5.238413 4.537929 2.787955 2.300462 29 H 4.524169 4.764634 4.655796 2.922314 2.367091 30 H 4.784082 5.559435 5.006964 4.117806 3.815151 21 22 23 24 25 21 H 0.000000 22 H 1.768489 0.000000 23 H 3.069565 2.493444 0.000000 24 C 3.395574 4.075945 2.851535 0.000000 25 C 3.328825 4.451276 4.027892 1.534393 0.000000 26 H 4.226145 5.193850 4.757422 2.180350 1.096448 27 H 3.752920 5.128404 4.686484 2.178440 1.096933 28 H 2.556214 3.781447 3.989922 2.198242 1.094517 29 H 3.547910 3.777794 2.517252 1.098845 2.169153 30 H 4.454429 5.109063 3.541973 1.095864 2.143299 26 27 28 29 30 26 H 0.000000 27 H 1.769202 0.000000 28 H 1.769008 1.767372 0.000000 29 H 2.495266 3.082370 2.564949 0.000000 30 H 2.476907 2.491354 3.076199 1.749395 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.851518 -0.211401 0.225966 2 6 0 0.666672 -0.150409 0.101266 3 6 0 1.292229 -0.150754 -1.156016 4 6 0 2.681578 -0.108144 -1.269424 5 6 0 3.480141 -0.066478 -0.124137 6 6 0 2.874336 -0.068059 1.132162 7 6 0 1.482344 -0.109379 1.239294 8 1 0 1.020369 -0.110202 2.224285 9 1 0 3.483589 -0.037989 2.032082 10 1 0 4.562916 -0.034477 -0.211736 11 1 0 3.141958 -0.109182 -2.254361 12 1 0 0.686039 -0.188697 -2.058265 13 1 0 -1.083940 -0.243046 1.301316 14 6 0 -1.517750 1.080750 -0.339520 15 6 0 -0.988100 2.342713 0.360022 16 1 0 0.097397 2.438551 0.265081 17 1 0 -1.446787 3.242779 -0.066237 18 1 0 -1.230249 2.324954 1.431205 19 6 0 -3.051947 1.051734 -0.257423 20 1 0 -3.487250 0.225315 -0.827750 21 1 0 -3.390013 0.960181 0.783020 22 1 0 -3.470913 1.982676 -0.657644 23 1 0 -1.244040 1.145217 -1.403940 24 6 0 -1.406727 -1.523350 -0.412208 25 6 0 -2.490397 -2.223923 0.417984 26 1 0 -2.832267 -3.139237 -0.079533 27 1 0 -2.099864 -2.509125 1.402568 28 1 0 -3.365917 -1.588051 0.582607 29 1 0 -1.788248 -1.312446 -1.420881 30 1 0 -0.577947 -2.227027 -0.549619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4666369 0.5857004 0.5105675 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 698.4119906849 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.63D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000399 -0.000002 -0.000057 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.127370452 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0102 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 -0.000005514 0.000002290 0.000000739 2 6 -0.000000729 0.000000165 -0.000001984 3 6 -0.000004046 -0.000002007 0.000003733 4 6 -0.000006352 -0.000003488 -0.000001112 5 6 -0.000004644 0.000000534 -0.000003490 6 6 -0.000001070 0.000002449 -0.000003243 7 6 -0.000001590 0.000002978 0.000001839 8 1 -0.000002061 0.000002732 -0.000002702 9 1 -0.000005134 0.000003743 -0.000002674 10 1 -0.000005448 -0.000000679 -0.000000640 11 1 -0.000003366 -0.000004073 0.000001451 12 1 -0.000000781 -0.000004669 0.000001698 13 1 -0.000000062 0.000003133 -0.000000014 14 6 0.000006491 -0.000000378 0.000005000 15 6 0.000005237 0.000002950 -0.000001780 16 1 0.000004062 0.000000019 -0.000000203 17 1 0.000007376 0.000000677 -0.000000570 18 1 0.000003303 0.000003679 -0.000000885 19 6 0.000005082 -0.000000847 -0.000001043 20 1 0.000004707 -0.000001996 0.000001518 21 1 0.000003634 0.000001150 0.000000323 22 1 0.000006640 -0.000000373 0.000001080 23 1 0.000003151 -0.000002079 0.000002548 24 6 0.000001738 -0.000002867 -0.000002546 25 6 -0.000000737 0.000001545 0.000002785 26 1 -0.000002619 -0.000002386 0.000000710 27 1 -0.000003114 0.000001183 -0.000001983 28 1 -0.000000649 0.000001944 -0.000000322 29 1 -0.000000793 -0.000003375 0.000000979 30 1 -0.000002714 -0.000001955 0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007376 RMS 0.000002950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004678 RMS 0.000001252 Search for a local minimum. Step number 15 out of a maximum of 169 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 6 7 8 9 10 11 12 13 14 15 DE= 2.51D-07 DEPred=-1.23D-08 R=-2.04D+01 Trust test=-2.04D+01 RLast= 2.23D-03 DXMaxT set to 5.76D-01 ITU= -1 -1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00142 0.00234 0.00261 0.00277 0.00323 Eigenvalues --- 0.00669 0.01832 0.02736 0.02818 0.02826 Eigenvalues --- 0.02842 0.02854 0.02863 0.02867 0.02880 Eigenvalues --- 0.03366 0.03518 0.04179 0.04656 0.04708 Eigenvalues --- 0.05041 0.05150 0.05229 0.05337 0.05411 Eigenvalues --- 0.05488 0.05525 0.05579 0.06072 0.08790 Eigenvalues --- 0.11913 0.15557 0.15680 0.15846 0.15919 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16021 0.16041 0.16083 0.16161 0.16321 Eigenvalues --- 0.16554 0.17010 0.20040 0.21321 0.21995 Eigenvalues --- 0.22000 0.23458 0.24367 0.24703 0.28504 Eigenvalues --- 0.28661 0.28937 0.29643 0.30882 0.31222 Eigenvalues --- 0.31894 0.32007 0.32036 0.32121 0.32142 Eigenvalues --- 0.32183 0.32234 0.32271 0.32354 0.32423 Eigenvalues --- 0.32465 0.33113 0.33227 0.33246 0.33253 Eigenvalues --- 0.33329 0.33632 0.35373 0.50318 0.50590 Eigenvalues --- 0.55465 0.56532 0.56850 0.59227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.98195986D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.10518 -0.08932 -0.03560 0.02125 -0.00150 Iteration 1 RMS(Cart)= 0.00015182 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88093 0.00000 0.00000 -0.00001 -0.00002 2.88091 R2 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R3 2.94779 0.00000 -0.00002 0.00000 -0.00002 2.94777 R4 2.94987 0.00000 0.00002 0.00001 0.00003 2.94990 R5 2.65376 0.00000 0.00000 0.00000 0.00000 2.65375 R6 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R7 2.63545 0.00000 0.00000 0.00000 0.00000 2.63545 R8 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R9 2.63962 0.00000 0.00000 0.00000 0.00000 2.63961 R10 2.05455 0.00000 0.00000 0.00000 0.00000 2.05455 R11 2.63567 0.00000 0.00000 0.00000 0.00000 2.63566 R12 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R13 2.63942 0.00000 0.00000 0.00000 -0.00001 2.63941 R14 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R15 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R16 2.90455 0.00000 0.00000 -0.00001 -0.00001 2.90454 R17 2.90388 0.00000 0.00000 0.00000 0.00000 2.90388 R18 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 R19 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R20 2.07200 0.00000 0.00000 0.00000 0.00000 2.07199 R21 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 R22 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 R23 2.07456 0.00000 0.00000 0.00000 0.00000 2.07457 R24 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R25 2.89958 0.00000 0.00000 -0.00001 -0.00001 2.89957 R26 2.07652 0.00000 0.00000 0.00000 0.00000 2.07651 R27 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R28 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R29 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 R30 2.06834 0.00000 0.00000 0.00000 0.00001 2.06834 A1 1.86645 0.00000 -0.00001 0.00000 -0.00001 1.86644 A2 1.94178 0.00000 0.00001 0.00001 0.00002 1.94180 A3 1.93305 0.00000 0.00001 0.00001 0.00002 1.93306 A4 1.86274 0.00000 -0.00001 0.00001 0.00000 1.86274 A5 1.87565 0.00000 0.00000 0.00002 0.00001 1.87567 A6 1.97804 0.00000 -0.00001 -0.00003 -0.00004 1.97800 A7 2.11394 0.00000 0.00001 0.00000 0.00001 2.11394 A8 2.11135 0.00000 0.00000 0.00000 -0.00001 2.11134 A9 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 A10 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A12 2.08156 0.00000 0.00000 0.00000 0.00000 2.08157 A13 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A14 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A15 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A16 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A17 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A18 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A19 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A20 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A21 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A22 2.11635 0.00000 0.00000 0.00000 0.00000 2.11635 A23 2.08090 0.00000 0.00000 0.00000 0.00000 2.08090 A24 2.08594 0.00000 0.00000 0.00000 0.00000 2.08594 A25 1.94760 0.00000 0.00001 0.00000 0.00001 1.94761 A26 1.97295 0.00000 -0.00002 -0.00002 -0.00004 1.97291 A27 1.86796 0.00000 0.00000 0.00002 0.00002 1.86798 A28 1.91264 0.00000 0.00001 -0.00001 0.00000 1.91264 A29 1.88208 0.00000 0.00000 0.00000 0.00000 1.88208 A30 1.87651 0.00000 0.00001 0.00001 0.00002 1.87653 A31 1.95454 0.00000 0.00000 -0.00002 -0.00002 1.95453 A32 1.93146 0.00000 0.00000 0.00000 0.00000 1.93145 A33 1.93331 0.00000 0.00000 0.00001 0.00001 1.93332 A34 1.88544 0.00000 0.00000 0.00001 0.00001 1.88545 A35 1.88057 0.00000 0.00000 0.00000 0.00000 1.88057 A36 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A37 1.96441 0.00000 0.00001 -0.00001 0.00000 1.96441 A38 1.93870 0.00000 -0.00001 -0.00001 -0.00002 1.93868 A39 1.92404 0.00000 0.00001 0.00000 0.00001 1.92405 A40 1.88434 0.00000 0.00000 0.00001 0.00000 1.88434 A41 1.87435 0.00000 0.00000 0.00001 0.00001 1.87436 A42 1.87450 0.00000 0.00000 0.00000 0.00000 1.87450 A43 1.99735 0.00000 0.00000 -0.00003 -0.00003 1.99732 A44 1.91501 0.00000 0.00000 -0.00001 0.00000 1.91500 A45 1.89858 0.00000 -0.00001 0.00003 0.00002 1.89860 A46 1.91673 0.00000 -0.00001 0.00000 -0.00001 1.91672 A47 1.88472 0.00000 0.00001 0.00001 0.00002 1.88474 A48 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A49 1.93463 0.00000 0.00000 0.00001 0.00001 1.93464 A50 1.93147 0.00000 0.00001 0.00000 0.00001 1.93148 A51 1.96175 0.00000 -0.00001 -0.00001 -0.00002 1.96173 A52 1.87679 0.00000 0.00000 0.00000 0.00000 1.87679 A53 1.87950 0.00000 0.00000 0.00001 0.00001 1.87951 A54 1.87636 0.00000 0.00000 -0.00001 -0.00001 1.87636 D1 3.09925 0.00000 0.00007 0.00007 0.00014 3.09939 D2 -0.02804 0.00000 0.00006 0.00008 0.00014 -0.02791 D3 -1.15609 0.00000 0.00007 0.00007 0.00015 -1.15595 D4 1.99980 0.00000 0.00006 0.00009 0.00014 1.99995 D5 1.06059 0.00000 0.00008 0.00004 0.00012 1.06071 D6 -2.06670 0.00000 0.00006 0.00006 0.00012 -2.06658 D7 -0.99456 0.00000 0.00005 0.00002 0.00007 -0.99450 D8 3.12333 0.00000 0.00005 0.00005 0.00010 3.12343 D9 1.06062 0.00000 0.00005 0.00004 0.00008 1.06071 D10 1.03556 0.00000 0.00004 0.00002 0.00007 1.03562 D11 -1.12973 0.00000 0.00004 0.00005 0.00009 -1.12964 D12 3.09075 0.00000 0.00005 0.00004 0.00008 3.09083 D13 3.09674 0.00000 0.00003 0.00003 0.00006 3.09681 D14 0.93146 0.00000 0.00003 0.00006 0.00009 0.93155 D15 -1.13125 0.00000 0.00003 0.00005 0.00008 -1.13117 D16 2.38528 0.00000 -0.00009 -0.00009 -0.00018 2.38510 D17 -1.73445 0.00000 -0.00009 -0.00012 -0.00021 -1.73466 D18 0.27605 0.00000 -0.00010 -0.00010 -0.00020 0.27585 D19 0.35231 0.00000 -0.00008 -0.00010 -0.00019 0.35213 D20 2.51577 0.00000 -0.00009 -0.00013 -0.00022 2.51555 D21 -1.75692 0.00000 -0.00009 -0.00011 -0.00021 -1.75713 D22 -1.70136 0.00000 -0.00007 -0.00010 -0.00017 -1.70154 D23 0.46209 0.00000 -0.00008 -0.00013 -0.00021 0.46189 D24 2.47259 0.00000 -0.00008 -0.00011 -0.00019 2.47240 D25 -3.13053 0.00000 -0.00001 -0.00001 -0.00001 -3.13055 D26 0.00689 0.00000 0.00000 -0.00002 -0.00001 0.00688 D27 -0.00282 0.00000 0.00001 -0.00002 -0.00001 -0.00283 D28 3.13461 0.00000 0.00002 -0.00003 -0.00001 3.13460 D29 3.12933 0.00000 0.00000 0.00001 0.00001 3.12934 D30 -0.01183 0.00000 0.00000 0.00002 0.00002 -0.01181 D31 0.00159 0.00000 -0.00001 0.00002 0.00001 0.00160 D32 -3.13957 0.00000 -0.00001 0.00003 0.00002 -3.13955 D33 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D34 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D35 -3.13543 0.00000 -0.00001 0.00001 0.00000 -3.13543 D36 0.00434 0.00000 0.00000 0.00001 0.00001 0.00436 D37 0.00010 0.00000 -0.00001 0.00001 0.00001 0.00011 D38 3.14030 0.00000 -0.00001 0.00000 -0.00001 3.14029 D39 -3.13967 0.00000 -0.00001 0.00001 0.00000 -3.13967 D40 0.00053 0.00000 -0.00001 0.00000 -0.00001 0.00051 D41 -0.00131 0.00000 0.00000 -0.00001 -0.00001 -0.00132 D42 3.13937 0.00000 0.00000 -0.00001 -0.00001 3.13936 D43 -3.14151 0.00000 0.00001 0.00000 0.00000 -3.14150 D44 -0.00082 0.00000 0.00000 0.00000 0.00001 -0.00081 D45 0.00045 0.00000 0.00001 0.00000 0.00000 0.00045 D46 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D47 -3.14024 0.00000 0.00001 -0.00001 0.00000 -3.14024 D48 0.00092 0.00000 0.00001 -0.00002 -0.00001 0.00091 D49 1.01140 0.00000 0.00001 0.00004 0.00005 1.01145 D50 3.11620 0.00000 0.00001 0.00004 0.00005 3.11625 D51 -1.08848 0.00000 0.00001 0.00005 0.00006 -1.08842 D52 -3.07291 0.00000 -0.00001 0.00001 0.00000 -3.07291 D53 -0.96812 0.00000 0.00000 0.00000 0.00000 -0.96812 D54 1.11039 0.00000 0.00000 0.00001 0.00001 1.11040 D55 -1.03527 0.00000 0.00000 0.00002 0.00002 -1.03525 D56 1.06953 0.00000 0.00000 0.00002 0.00002 1.06955 D57 -3.13516 0.00000 0.00000 0.00002 0.00003 -3.13513 D58 -1.05816 0.00000 0.00001 -0.00005 -0.00004 -1.05819 D59 1.05715 0.00000 0.00001 -0.00006 -0.00005 1.05710 D60 3.13284 0.00000 0.00001 -0.00006 -0.00005 3.13279 D61 3.04071 0.00000 0.00001 -0.00003 -0.00002 3.04070 D62 -1.12717 0.00000 0.00001 -0.00004 -0.00003 -1.12720 D63 0.94852 0.00000 0.00001 -0.00004 -0.00003 0.94849 D64 0.99956 0.00000 0.00001 -0.00004 -0.00003 0.99954 D65 3.11487 0.00000 0.00000 -0.00004 -0.00004 3.11483 D66 -1.09263 0.00000 0.00000 -0.00004 -0.00004 -1.09266 D67 -3.13448 0.00000 0.00004 -0.00012 -0.00008 -3.13456 D68 -1.05375 0.00000 0.00005 -0.00012 -0.00007 -1.05382 D69 1.04437 0.00000 0.00005 -0.00014 -0.00008 1.04429 D70 0.98616 0.00000 0.00004 -0.00009 -0.00005 0.98612 D71 3.06690 0.00000 0.00005 -0.00009 -0.00004 3.06686 D72 -1.11817 0.00000 0.00005 -0.00010 -0.00005 -1.11822 D73 -1.01761 0.00000 0.00004 -0.00010 -0.00006 -1.01766 D74 1.06313 0.00000 0.00005 -0.00010 -0.00005 1.06308 D75 -3.12194 0.00000 0.00005 -0.00011 -0.00006 -3.12200 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.062187D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5245 -DE/DX = 0.0 ! ! R2 R(1,13) 1.1006 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5599 -DE/DX = 0.0 ! ! R4 R(1,24) 1.561 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4043 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0876 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0872 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R16 R(14,15) 1.537 -DE/DX = 0.0 ! ! R17 R(14,19) 1.5367 -DE/DX = 0.0 ! ! R18 R(14,23) 1.1009 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0938 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0965 -DE/DX = 0.0 ! ! R21 R(15,18) 1.0984 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0944 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0978 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0965 -DE/DX = 0.0 ! ! R25 R(24,25) 1.5344 -DE/DX = 0.0 ! ! R26 R(24,29) 1.0988 -DE/DX = 0.0 ! ! R27 R(24,30) 1.0959 -DE/DX = 0.0 ! ! R28 R(25,26) 1.0964 -DE/DX = 0.0 ! ! R29 R(25,27) 1.0969 -DE/DX = 0.0 ! ! R30 R(25,28) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,13) 106.9394 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.2558 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.7555 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.7269 -DE/DX = 0.0 ! ! A5 A(13,1,24) 107.4671 -DE/DX = 0.0 ! ! A6 A(14,1,24) 113.3334 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1197 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9713 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9042 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1024 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.6324 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.2648 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.25 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7017 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0482 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3529 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2901 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.3569 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1326 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1429 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7245 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.2577 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2267 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5155 -DE/DX = 0.0 ! ! A25 A(1,14,15) 111.5892 -DE/DX = 0.0 ! ! A26 A(1,14,19) 113.0419 -DE/DX = 0.0 ! ! A27 A(1,14,23) 107.0263 -DE/DX = 0.0 ! ! A28 A(15,14,19) 109.5865 -DE/DX = 0.0 ! ! A29 A(15,14,23) 107.8354 -DE/DX = 0.0 ! ! A30 A(19,14,23) 107.5162 -DE/DX = 0.0 ! ! A31 A(14,15,16) 111.9871 -DE/DX = 0.0 ! ! A32 A(14,15,17) 110.6643 -DE/DX = 0.0 ! ! A33 A(14,15,18) 110.7703 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.0278 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7489 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.469 -DE/DX = 0.0 ! ! A37 A(14,19,20) 112.5525 -DE/DX = 0.0 ! ! A38 A(14,19,21) 111.0792 -DE/DX = 0.0 ! ! A39 A(14,19,22) 110.2393 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.9649 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.3926 -DE/DX = 0.0 ! ! A42 A(21,19,22) 107.401 -DE/DX = 0.0 ! ! A43 A(1,24,25) 114.4396 -DE/DX = 0.0 ! ! A44 A(1,24,29) 109.7219 -DE/DX = 0.0 ! ! A45 A(1,24,30) 108.7806 -DE/DX = 0.0 ! ! A46 A(25,24,29) 109.8206 -DE/DX = 0.0 ! ! A47 A(25,24,30) 107.9863 -DE/DX = 0.0 ! ! A48 A(29,24,30) 105.7074 -DE/DX = 0.0 ! ! A49 A(24,25,26) 110.8459 -DE/DX = 0.0 ! ! A50 A(24,25,27) 110.6653 -DE/DX = 0.0 ! ! A51 A(24,25,28) 112.3997 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.532 -DE/DX = 0.0 ! ! A53 A(26,25,28) 107.6873 -DE/DX = 0.0 ! ! A54 A(27,25,28) 107.5078 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 177.5737 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -1.6068 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -66.2392 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 114.5803 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) 60.7674 -DE/DX = 0.0 ! ! D6 D(24,1,2,7) -118.413 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -56.9844 -DE/DX = 0.0 ! ! D8 D(2,1,14,19) 178.9538 -DE/DX = 0.0 ! ! D9 D(2,1,14,23) 60.7692 -DE/DX = 0.0 ! ! D10 D(13,1,14,15) 59.3331 -DE/DX = 0.0 ! ! D11 D(13,1,14,19) -64.7288 -DE/DX = 0.0 ! ! D12 D(13,1,14,23) 177.0866 -DE/DX = 0.0 ! ! D13 D(24,1,14,15) 177.4304 -DE/DX = 0.0 ! ! D14 D(24,1,14,19) 53.3685 -DE/DX = 0.0 ! ! D15 D(24,1,14,23) -64.8161 -DE/DX = 0.0 ! ! D16 D(2,1,24,25) 136.6666 -DE/DX = 0.0 ! ! D17 D(2,1,24,29) -99.3764 -DE/DX = 0.0 ! ! D18 D(2,1,24,30) 15.8166 -DE/DX = 0.0 ! ! D19 D(13,1,24,25) 20.186 -DE/DX = 0.0 ! ! D20 D(13,1,24,29) 144.143 -DE/DX = 0.0 ! ! D21 D(13,1,24,30) -100.664 -DE/DX = 0.0 ! ! D22 D(14,1,24,25) -97.481 -DE/DX = 0.0 ! ! D23 D(14,1,24,29) 26.476 -DE/DX = 0.0 ! ! D24 D(14,1,24,30) 141.669 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -179.3663 -DE/DX = 0.0 ! ! D26 D(1,2,3,12) 0.395 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) -0.1615 -DE/DX = 0.0 ! ! D28 D(7,2,3,12) 179.5998 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) 179.2975 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) -0.678 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 0.0914 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -179.8841 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) 0.1151 -DE/DX = 0.0 ! ! D34 D(2,3,4,11) -179.989 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) -179.6471 -DE/DX = 0.0 ! ! D36 D(12,3,4,11) 0.2489 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.0058 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 179.9257 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) -179.8897 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 0.0301 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -0.0752 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 179.8729 -DE/DX = 0.0 ! ! D43 D(10,5,6,7) -179.995 -DE/DX = 0.0 ! ! D44 D(10,5,6,9) -0.0469 -DE/DX = 0.0 ! ! D45 D(5,6,7,2) 0.0256 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -179.999 -DE/DX = 0.0 ! ! D47 D(9,6,7,2) -179.9227 -DE/DX = 0.0 ! ! D48 D(9,6,7,8) 0.0527 -DE/DX = 0.0 ! ! D49 D(1,14,15,16) 57.949 -DE/DX = 0.0 ! ! D50 D(1,14,15,17) 178.5451 -DE/DX = 0.0 ! ! D51 D(1,14,15,18) -62.3654 -DE/DX = 0.0 ! ! D52 D(19,14,15,16) -176.065 -DE/DX = 0.0 ! ! D53 D(19,14,15,17) -55.4689 -DE/DX = 0.0 ! ! D54 D(19,14,15,18) 63.6206 -DE/DX = 0.0 ! ! D55 D(23,14,15,16) -59.3168 -DE/DX = 0.0 ! ! D56 D(23,14,15,17) 61.2793 -DE/DX = 0.0 ! ! D57 D(23,14,15,18) -179.6312 -DE/DX = 0.0 ! ! D58 D(1,14,19,20) -60.6279 -DE/DX = 0.0 ! ! D59 D(1,14,19,21) 60.5702 -DE/DX = 0.0 ! ! D60 D(1,14,19,22) 179.4985 -DE/DX = 0.0 ! ! D61 D(15,14,19,20) 174.2199 -DE/DX = 0.0 ! ! D62 D(15,14,19,21) -64.5819 -DE/DX = 0.0 ! ! D63 D(15,14,19,22) 54.3464 -DE/DX = 0.0 ! ! D64 D(23,14,19,20) 57.2708 -DE/DX = 0.0 ! ! D65 D(23,14,19,21) 178.4689 -DE/DX = 0.0 ! ! D66 D(23,14,19,22) -62.6028 -DE/DX = 0.0 ! ! D67 D(1,24,25,26) -179.5927 -DE/DX = 0.0 ! ! D68 D(1,24,25,27) -60.3752 -DE/DX = 0.0 ! ! D69 D(1,24,25,28) 59.8381 -DE/DX = 0.0 ! ! D70 D(29,24,25,26) 56.5031 -DE/DX = 0.0 ! ! D71 D(29,24,25,27) 175.7206 -DE/DX = 0.0 ! ! D72 D(29,24,25,28) -64.0661 -DE/DX = 0.0 ! ! D73 D(30,24,25,26) -58.3045 -DE/DX = 0.0 ! ! D74 D(30,24,25,27) 60.9129 -DE/DX = 0.0 ! ! D75 D(30,24,25,28) -178.8738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027289 0.096534 -0.108929 2 6 0 -0.031671 0.035538 1.413232 3 6 0 1.112064 0.269301 2.193812 4 6 0 1.060663 0.200544 3.585789 5 6 0 -0.139278 -0.106973 4.231311 6 6 0 -1.283727 -0.344309 3.470264 7 6 0 -1.226311 -0.272570 2.076569 8 1 0 -2.125116 -0.459527 1.492766 9 1 0 -2.223967 -0.586733 3.959274 10 1 0 -0.179796 -0.161909 5.315949 11 1 0 1.960044 0.385846 4.167878 12 1 0 2.056145 0.504358 1.707586 13 1 0 -0.975828 -0.164046 -0.479406 14 6 0 0.327219 1.544489 -0.605681 15 6 0 -0.713485 2.548221 -0.084245 16 1 0 -0.762880 2.556473 1.008456 17 1 0 -0.473968 3.563894 -0.420772 18 1 0 -1.714941 2.303004 -0.462845 19 6 0 0.421112 1.647996 -2.135979 20 1 0 1.220313 1.025767 -2.550515 21 1 0 -0.522261 1.348082 -2.610627 22 1 0 0.623676 2.683497 -2.434422 23 1 0 1.307293 1.830177 -0.193491 24 6 0 1.023892 -0.967449 -0.667010 25 6 0 0.513049 -1.733518 -1.894422 26 1 0 1.253803 -2.468014 -2.232059 27 1 0 -0.407789 -2.279201 -1.654531 28 1 0 0.293160 -1.071254 -2.737644 29 1 0 1.985186 -0.488834 -0.900037 30 1 0 1.239247 -1.697081 0.121772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524523 0.000000 3 C 2.551314 1.404308 0.000000 4 C 3.837919 2.437299 1.394621 0.000000 5 C 4.348200 2.823731 2.420504 1.396826 0.000000 6 C 3.837151 2.437890 2.783103 2.409643 1.394735 7 C 2.546400 1.400754 2.403199 2.780617 2.419086 8 H 2.739978 2.152655 3.391458 3.868543 3.401099 9 H 4.699498 3.416974 3.870239 3.398248 2.156409 10 H 5.434978 3.910515 3.406256 2.159529 1.086784 11 H 4.702161 3.417268 2.151648 1.087222 2.157324 12 H 2.753598 2.159957 1.087639 2.147309 3.400411 13 H 1.100636 2.124463 3.419529 4.561363 4.784760 14 C 1.559901 2.545927 3.174783 4.462348 5.132391 15 C 2.561274 3.003478 3.703465 4.704077 5.099392 16 H 2.814998 2.655866 3.186164 3.939335 4.227248 17 H 3.517256 4.001061 4.495096 5.451582 5.935415 18 H 2.833572 3.390349 4.380152 5.340014 5.506887 19 C 2.582839 3.924529 4.596227 5.936562 6.628449 20 H 2.871954 4.273091 4.805476 6.193602 7.008905 21 H 2.850766 4.260855 5.188200 6.497543 7.005425 22 H 3.529302 4.716525 5.242845 6.526788 7.266417 23 H 2.156635 2.755923 2.858962 4.123043 5.042221 24 C 1.561004 2.539214 3.117953 4.410427 5.107537 25 C 2.602507 3.790364 4.591706 5.837225 6.371482 26 H 3.548087 4.605253 5.205892 6.403582 7.020707 27 H 2.867455 3.861431 4.859482 5.980505 6.279634 28 H 2.888695 4.308164 5.175611 6.495563 7.048629 29 H 2.191316 3.113502 3.302880 4.631698 5.566857 30 H 2.176952 2.507004 2.859403 3.953769 4.617042 6 7 8 9 10 6 C 0.000000 7 C 1.396720 0.000000 8 H 2.152140 1.087947 0.000000 9 H 1.087175 2.153739 2.471763 0.000000 10 H 2.158353 3.406027 4.299950 2.489915 0.000000 11 H 3.397330 3.867809 4.955745 4.300625 2.489381 12 H 3.870661 3.393270 4.296297 4.957816 4.296932 13 H 3.965752 2.570512 2.301659 4.630162 5.849770 14 C 4.772424 3.592996 3.799145 5.647076 6.183410 15 C 4.618056 3.590121 3.677800 5.334748 6.065618 16 H 3.840094 3.059268 3.344622 4.552125 5.126801 17 H 5.574040 4.639093 4.751403 6.282913 6.846759 18 H 4.760626 3.649790 3.409434 5.307054 6.467374 19 C 6.189161 4.914075 4.908433 7.010175 7.692079 20 H 6.663115 5.392732 5.454000 7.539268 8.077879 21 H 6.357771 5.009192 4.761767 7.057117 8.076383 22 H 6.904427 5.701739 5.732126 7.725466 8.295189 23 H 4.986469 3.999233 4.457313 5.962944 6.044317 24 C 4.778122 3.615730 3.852126 5.665337 6.155775 25 C 5.825647 4.574770 4.478394 6.562937 7.412115 26 H 6.592849 5.434631 5.415296 7.346203 8.021580 27 H 5.547486 4.314818 4.020684 6.138221 7.288518 28 H 6.446173 5.111100 4.911073 7.170733 8.118557 29 H 5.459507 4.384138 4.756148 6.429577 6.590335 30 H 4.405427 3.453902 3.837981 5.287073 5.599099 11 12 13 14 15 11 H 0.000000 12 H 2.465018 0.000000 13 H 5.524398 3.797705 0.000000 14 C 5.176431 3.069571 2.152433 0.000000 15 C 5.468471 3.880579 2.753428 1.537023 0.000000 16 H 4.701903 3.556244 3.108103 2.194964 1.093848 17 H 6.089344 4.504680 3.762025 2.180387 1.096453 18 H 6.214870 4.708184 2.575441 2.183155 1.098355 19 C 6.610593 4.330616 2.824742 1.536666 2.511439 20 H 6.789220 4.370573 3.244716 2.202060 3.484240 21 H 7.282573 5.099708 2.652236 2.186321 2.803481 22 H 7.117264 4.894574 3.806442 2.174746 2.707329 23 H 4.640443 2.435708 3.044883 1.100937 2.147339 24 C 5.107244 2.978334 2.163223 2.607479 3.964598 25 C 6.583083 4.512616 2.585009 3.527140 4.807746 26 H 7.042903 4.999955 3.653945 4.427622 5.800512 27 H 6.827119 5.012286 2.485451 4.032484 5.085593 28 H 7.251750 5.034952 2.744631 3.374691 4.599398 29 H 5.142904 2.791266 3.008325 2.640057 4.143916 30 H 4.607506 2.833454 2.760103 3.445107 4.677413 16 17 18 19 20 16 H 0.000000 17 H 1.772303 0.000000 18 H 1.770704 1.769640 0.000000 19 C 3.480609 2.722824 2.791260 0.000000 20 H 4.352285 3.721355 3.821703 1.094409 0.000000 21 H 3.823070 3.115705 2.635778 1.097812 1.773151 22 H 3.713769 2.456564 3.082372 1.096523 1.765651 23 H 2.501559 2.496061 3.070833 2.142841 2.492028 24 C 4.291593 4.778838 4.270686 3.059700 2.749378 25 C 5.334672 5.586450 4.827719 3.391377 2.923069 26 H 6.309787 6.530686 5.891194 4.200493 3.508424 27 H 5.531847 5.972294 4.911758 4.042493 3.791612 28 H 5.320610 5.238413 4.537929 2.787955 2.300462 29 H 4.524169 4.764634 4.655796 2.922314 2.367091 30 H 4.784082 5.559435 5.006964 4.117806 3.815151 21 22 23 24 25 21 H 0.000000 22 H 1.768489 0.000000 23 H 3.069565 2.493444 0.000000 24 C 3.395574 4.075945 2.851535 0.000000 25 C 3.328825 4.451276 4.027892 1.534393 0.000000 26 H 4.226145 5.193850 4.757422 2.180350 1.096448 27 H 3.752920 5.128404 4.686484 2.178440 1.096933 28 H 2.556214 3.781447 3.989922 2.198242 1.094517 29 H 3.547910 3.777794 2.517252 1.098845 2.169153 30 H 4.454429 5.109063 3.541973 1.095864 2.143299 26 27 28 29 30 26 H 0.000000 27 H 1.769202 0.000000 28 H 1.769008 1.767372 0.000000 29 H 2.495266 3.082370 2.564949 0.000000 30 H 2.476907 2.491354 3.076199 1.749395 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.851518 -0.211401 0.225966 2 6 0 0.666672 -0.150409 0.101266 3 6 0 1.292229 -0.150754 -1.156016 4 6 0 2.681578 -0.108144 -1.269424 5 6 0 3.480141 -0.066478 -0.124137 6 6 0 2.874336 -0.068059 1.132162 7 6 0 1.482344 -0.109379 1.239294 8 1 0 1.020369 -0.110202 2.224285 9 1 0 3.483589 -0.037989 2.032082 10 1 0 4.562916 -0.034477 -0.211736 11 1 0 3.141958 -0.109182 -2.254361 12 1 0 0.686039 -0.188697 -2.058265 13 1 0 -1.083940 -0.243046 1.301316 14 6 0 -1.517750 1.080750 -0.339520 15 6 0 -0.988100 2.342713 0.360022 16 1 0 0.097397 2.438551 0.265081 17 1 0 -1.446787 3.242779 -0.066237 18 1 0 -1.230249 2.324954 1.431205 19 6 0 -3.051947 1.051734 -0.257423 20 1 0 -3.487250 0.225315 -0.827750 21 1 0 -3.390013 0.960181 0.783020 22 1 0 -3.470913 1.982676 -0.657644 23 1 0 -1.244040 1.145217 -1.403940 24 6 0 -1.406727 -1.523350 -0.412208 25 6 0 -2.490397 -2.223923 0.417984 26 1 0 -2.832267 -3.139237 -0.079533 27 1 0 -2.099864 -2.509125 1.402568 28 1 0 -3.365917 -1.588051 0.582607 29 1 0 -1.788248 -1.312446 -1.420881 30 1 0 -0.577947 -2.227027 -0.549619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4666369 0.5857004 0.5105675 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18782 -10.18704 -10.18685 -10.18476 -10.18432 Alpha occ. eigenvalues -- -10.18284 -10.18166 -10.18139 -10.17857 -10.17170 Alpha occ. eigenvalues -- -10.17052 -10.16558 -0.85132 -0.81094 -0.75763 Alpha occ. eigenvalues -- -0.73968 -0.73665 -0.67573 -0.66894 -0.60428 Alpha occ. eigenvalues -- -0.59275 -0.58249 -0.54721 -0.50642 -0.46010 Alpha occ. eigenvalues -- -0.45796 -0.44215 -0.43842 -0.42743 -0.41266 Alpha occ. eigenvalues -- -0.40907 -0.39279 -0.38545 -0.37481 -0.36856 Alpha occ. eigenvalues -- -0.36088 -0.34603 -0.34223 -0.33846 -0.33386 Alpha occ. eigenvalues -- -0.31417 -0.30720 -0.30219 -0.24355 -0.23410 Alpha virt. eigenvalues -- 0.00354 0.00773 0.08931 0.09701 0.10494 Alpha virt. eigenvalues -- 0.12047 0.13763 0.14285 0.14900 0.15664 Alpha virt. eigenvalues -- 0.15935 0.16285 0.17027 0.17499 0.17704 Alpha virt. eigenvalues -- 0.18932 0.19470 0.19833 0.20836 0.20987 Alpha virt. eigenvalues -- 0.22303 0.24568 0.24929 0.25816 0.26700 Alpha virt. eigenvalues -- 0.28534 0.30014 0.31234 0.33885 0.34908 Alpha virt. eigenvalues -- 0.36045 0.46339 0.50452 0.51033 0.51330 Alpha virt. eigenvalues -- 0.52139 0.54241 0.54650 0.55988 0.57098 Alpha virt. eigenvalues -- 0.57494 0.58269 0.59834 0.60226 0.61476 Alpha virt. eigenvalues -- 0.61849 0.62317 0.62809 0.63305 0.65227 Alpha virt. eigenvalues -- 0.66036 0.67561 0.69133 0.70408 0.71043 Alpha virt. eigenvalues -- 0.75966 0.78030 0.80165 0.81963 0.82218 Alpha virt. eigenvalues -- 0.83523 0.83699 0.84357 0.85446 0.86326 Alpha virt. eigenvalues -- 0.86409 0.88076 0.88931 0.90203 0.90633 Alpha virt. eigenvalues -- 0.91448 0.92470 0.93333 0.94299 0.95418 Alpha virt. eigenvalues -- 0.96144 0.96863 0.98719 0.99035 1.00591 Alpha virt. eigenvalues -- 1.01496 1.02777 1.03995 1.06430 1.06904 Alpha virt. eigenvalues -- 1.10419 1.12809 1.16668 1.18106 1.20201 Alpha virt. eigenvalues -- 1.20585 1.28206 1.32691 1.38904 1.43504 Alpha virt. eigenvalues -- 1.44745 1.45538 1.48593 1.48989 1.49785 Alpha virt. eigenvalues -- 1.52173 1.53834 1.55137 1.62207 1.64851 Alpha virt. eigenvalues -- 1.69070 1.70647 1.74323 1.79293 1.79775 Alpha virt. eigenvalues -- 1.80841 1.84290 1.85633 1.89020 1.92194 Alpha virt. eigenvalues -- 1.93019 1.94320 1.96172 1.98115 1.99591 Alpha virt. eigenvalues -- 2.01973 2.03018 2.05100 2.05790 2.08784 Alpha virt. eigenvalues -- 2.10961 2.11417 2.14658 2.15237 2.18193 Alpha virt. eigenvalues -- 2.19472 2.22749 2.24357 2.25709 2.27776 Alpha virt. eigenvalues -- 2.30784 2.31435 2.32484 2.34852 2.36299 Alpha virt. eigenvalues -- 2.42119 2.44713 2.46958 2.51073 2.52410 Alpha virt. eigenvalues -- 2.57687 2.58985 2.62989 2.66379 2.67020 Alpha virt. eigenvalues -- 2.73143 2.74904 2.75588 2.77287 2.79356 Alpha virt. eigenvalues -- 2.81254 2.95197 3.07637 3.41563 4.09961 Alpha virt. eigenvalues -- 4.12526 4.14498 4.18971 4.20810 4.29625 Alpha virt. eigenvalues -- 4.34351 4.37219 4.42621 4.51541 4.65202 Alpha virt. eigenvalues -- 4.72648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080118 0.366305 -0.061534 0.005708 0.000376 0.006621 2 C 0.366305 4.667502 0.528296 -0.016749 -0.034325 -0.019239 3 C -0.061534 0.528296 4.992707 0.526761 -0.035987 -0.045737 4 C 0.005708 -0.016749 0.526761 4.866296 0.548406 -0.027131 5 C 0.000376 -0.034325 -0.035987 0.548406 4.856272 0.553238 6 C 0.006621 -0.019239 -0.045737 -0.027131 0.553238 4.876125 7 C -0.042978 0.546671 -0.050298 -0.045406 -0.036132 0.513301 8 H -0.011452 -0.042670 0.006660 0.000362 0.004856 -0.047918 9 H -0.000165 0.003751 0.000791 0.004678 -0.043848 0.355753 10 H 0.000007 0.000725 0.004710 -0.043256 0.358269 -0.043303 11 H -0.000172 0.003546 -0.040166 0.356210 -0.043442 0.004634 12 H -0.008923 -0.046083 0.353880 -0.045382 0.004789 0.000405 13 H 0.359942 -0.044485 0.006544 -0.000184 -0.000003 0.000357 14 C 0.373905 -0.037443 -0.006122 0.000212 0.000015 -0.000217 15 C -0.048311 -0.005248 -0.002295 -0.000081 0.000020 -0.000025 16 H -0.006718 0.007964 0.001818 -0.000049 -0.000033 0.000013 17 H 0.004771 0.000229 0.000018 -0.000002 0.000000 0.000001 18 H -0.005437 -0.000770 0.000150 0.000000 -0.000001 -0.000002 19 C -0.043043 0.004282 0.000180 0.000001 0.000000 0.000002 20 H -0.005569 -0.000020 -0.000010 0.000000 0.000000 0.000000 21 H -0.005580 0.000002 0.000009 0.000000 0.000000 0.000000 22 H 0.004551 -0.000096 -0.000005 0.000000 0.000000 0.000000 23 H -0.043501 -0.010134 0.005509 -0.000041 -0.000002 0.000009 24 C 0.338930 -0.030489 -0.010373 -0.000088 0.000038 -0.000228 25 C -0.029705 0.002751 0.000227 0.000002 0.000000 0.000001 26 H 0.003892 -0.000129 -0.000005 0.000000 0.000000 0.000000 27 H -0.005395 0.000082 0.000035 0.000000 0.000000 0.000001 28 H -0.003003 0.000119 -0.000008 0.000000 0.000000 0.000000 29 H -0.037252 -0.001990 0.001947 0.000025 -0.000001 0.000008 30 H -0.044048 -0.000499 0.002447 -0.000298 -0.000021 -0.000117 7 8 9 10 11 12 1 C -0.042978 -0.011452 -0.000165 0.000007 -0.000172 -0.008923 2 C 0.546671 -0.042670 0.003751 0.000725 0.003546 -0.046083 3 C -0.050298 0.006660 0.000791 0.004710 -0.040166 0.353880 4 C -0.045406 0.000362 0.004678 -0.043256 0.356210 -0.045382 5 C -0.036132 0.004856 -0.043848 0.358269 -0.043442 0.004789 6 C 0.513301 -0.047918 0.355753 -0.043303 0.004634 0.000405 7 C 4.987026 0.351935 -0.039321 0.004631 0.000873 0.006174 8 H 0.351935 0.613329 -0.005723 -0.000182 0.000018 -0.000183 9 H -0.039321 -0.005723 0.603498 -0.005636 -0.000192 0.000018 10 H 0.004631 -0.000182 -0.005636 0.603775 -0.005532 -0.000184 11 H 0.000873 0.000018 -0.000192 -0.005532 0.603435 -0.005654 12 H 0.006174 -0.000183 0.000018 -0.000184 -0.005654 0.609297 13 H -0.008537 0.008535 -0.000012 0.000000 0.000003 0.000049 14 C -0.001048 0.000166 0.000002 0.000000 -0.000001 0.000571 15 C 0.000334 0.000022 -0.000001 0.000000 0.000000 0.000060 16 H 0.001511 0.000020 -0.000002 0.000000 -0.000001 -0.000010 17 H 0.000030 -0.000001 0.000000 0.000000 0.000000 0.000002 18 H 0.000336 0.000232 -0.000001 0.000000 0.000000 0.000002 19 C -0.000088 -0.000021 0.000000 0.000000 0.000000 -0.000148 20 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000011 21 H -0.000008 0.000001 0.000000 0.000000 0.000000 0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 23 H 0.000050 0.000011 0.000000 0.000000 0.000004 0.003414 24 C 0.001568 0.000199 0.000002 0.000000 0.000000 0.002450 25 C -0.000085 -0.000048 0.000000 0.000000 0.000000 -0.000045 26 H -0.000001 0.000001 0.000000 0.000000 0.000000 0.000003 27 H 0.000013 0.000012 0.000000 0.000000 0.000000 0.000000 28 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000002 29 H -0.000115 -0.000004 0.000000 0.000000 -0.000001 0.000263 30 H 0.001431 0.000097 0.000001 0.000000 0.000006 0.000878 13 14 15 16 17 18 1 C 0.359942 0.373905 -0.048311 -0.006718 0.004771 -0.005437 2 C -0.044485 -0.037443 -0.005248 0.007964 0.000229 -0.000770 3 C 0.006544 -0.006122 -0.002295 0.001818 0.000018 0.000150 4 C -0.000184 0.000212 -0.000081 -0.000049 -0.000002 0.000000 5 C -0.000003 0.000015 0.000020 -0.000033 0.000000 -0.000001 6 C 0.000357 -0.000217 -0.000025 0.000013 0.000001 -0.000002 7 C -0.008537 -0.001048 0.000334 0.001511 0.000030 0.000336 8 H 0.008535 0.000166 0.000022 0.000020 -0.000001 0.000232 9 H -0.000012 0.000002 -0.000001 -0.000002 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 -0.000001 0.000000 -0.000001 0.000000 0.000000 12 H 0.000049 0.000571 0.000060 -0.000010 0.000002 0.000002 13 H 0.645431 -0.042998 -0.006887 -0.000076 -0.000019 0.005665 14 C -0.042998 4.889649 0.376990 -0.028074 -0.028744 -0.036287 15 C -0.006887 0.376990 5.130108 0.370328 0.366666 0.370733 16 H -0.000076 -0.028074 0.370328 0.551390 -0.028729 -0.030211 17 H -0.000019 -0.028744 0.366666 -0.028729 0.584055 -0.032089 18 H 0.005665 -0.036287 0.370733 -0.030211 -0.032089 0.587817 19 C -0.005764 0.366752 -0.056701 0.005236 -0.004307 -0.005220 20 H -0.000209 -0.027059 0.005293 -0.000179 -0.000025 -0.000038 21 H 0.005226 -0.033886 -0.005192 -0.000040 -0.000236 0.004844 22 H -0.000078 -0.028374 -0.005052 -0.000030 0.004799 -0.000298 23 H 0.006884 0.370515 -0.045726 -0.003026 -0.003472 0.005880 24 C -0.055770 -0.030775 0.004963 0.000088 -0.000128 -0.000019 25 C -0.005977 -0.000907 -0.000146 -0.000003 0.000001 -0.000004 26 H 0.000255 -0.000075 0.000002 0.000000 0.000000 0.000000 27 H 0.004832 0.000138 0.000007 0.000000 0.000000 -0.000003 28 H 0.000686 -0.000228 -0.000057 0.000000 0.000002 0.000001 29 H 0.005545 -0.007284 0.000192 -0.000007 -0.000009 0.000012 30 H 0.002024 0.003677 -0.000154 0.000000 0.000003 -0.000001 19 20 21 22 23 24 1 C -0.043043 -0.005569 -0.005580 0.004551 -0.043501 0.338930 2 C 0.004282 -0.000020 0.000002 -0.000096 -0.010134 -0.030489 3 C 0.000180 -0.000010 0.000009 -0.000005 0.005509 -0.010373 4 C 0.000001 0.000000 0.000000 0.000000 -0.000041 -0.000088 5 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000038 6 C 0.000002 0.000000 0.000000 0.000000 0.000009 -0.000228 7 C -0.000088 0.000001 -0.000008 0.000000 0.000050 0.001568 8 H -0.000021 0.000000 0.000001 0.000000 0.000011 0.000199 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 12 H -0.000148 -0.000011 0.000001 0.000005 0.003414 0.002450 13 H -0.005764 -0.000209 0.005226 -0.000078 0.006884 -0.055770 14 C 0.366752 -0.027059 -0.033886 -0.028374 0.370515 -0.030775 15 C -0.056701 0.005293 -0.005192 -0.005052 -0.045726 0.004963 16 H 0.005236 -0.000179 -0.000040 -0.000030 -0.003026 0.000088 17 H -0.004307 -0.000025 -0.000236 0.004799 -0.003472 -0.000128 18 H -0.005220 -0.000038 0.004844 -0.000298 0.005880 -0.000019 19 C 5.130810 0.368916 0.371150 0.368037 -0.045907 -0.004300 20 H 0.368916 0.572513 -0.033204 -0.030229 -0.003632 0.004371 21 H 0.371150 -0.033204 0.583078 -0.031865 0.005897 -0.001087 22 H 0.368037 -0.030229 -0.031865 0.581490 -0.003611 -0.000047 23 H -0.045907 -0.003632 0.005897 -0.003611 0.641183 -0.007049 24 C -0.004300 0.004371 -0.001087 -0.000047 -0.007049 5.050982 25 C -0.002373 -0.002443 -0.000394 0.000178 -0.000056 0.364339 26 H -0.000029 0.000172 0.000020 -0.000004 0.000014 -0.028716 27 H 0.000026 0.000049 0.000060 -0.000005 0.000002 -0.035640 28 H 0.002357 0.001844 0.001724 0.000026 0.000045 -0.035573 29 H -0.000998 0.002511 0.000275 -0.000151 0.004811 0.365443 30 H 0.000101 -0.000032 -0.000017 0.000002 0.000015 0.374398 25 26 27 28 29 30 1 C -0.029705 0.003892 -0.005395 -0.003003 -0.037252 -0.044048 2 C 0.002751 -0.000129 0.000082 0.000119 -0.001990 -0.000499 3 C 0.000227 -0.000005 0.000035 -0.000008 0.001947 0.002447 4 C 0.000002 0.000000 0.000000 0.000000 0.000025 -0.000298 5 C 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000021 6 C 0.000001 0.000000 0.000001 0.000000 0.000008 -0.000117 7 C -0.000085 -0.000001 0.000013 0.000002 -0.000115 0.001431 8 H -0.000048 0.000001 0.000012 0.000002 -0.000004 0.000097 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000006 12 H -0.000045 0.000003 0.000000 0.000002 0.000263 0.000878 13 H -0.005977 0.000255 0.004832 0.000686 0.005545 0.002024 14 C -0.000907 -0.000075 0.000138 -0.000228 -0.007284 0.003677 15 C -0.000146 0.000002 0.000007 -0.000057 0.000192 -0.000154 16 H -0.000003 0.000000 0.000000 0.000000 -0.000007 0.000000 17 H 0.000001 0.000000 0.000000 0.000002 -0.000009 0.000003 18 H -0.000004 0.000000 -0.000003 0.000001 0.000012 -0.000001 19 C -0.002373 -0.000029 0.000026 0.002357 -0.000998 0.000101 20 H -0.002443 0.000172 0.000049 0.001844 0.002511 -0.000032 21 H -0.000394 0.000020 0.000060 0.001724 0.000275 -0.000017 22 H 0.000178 -0.000004 -0.000005 0.000026 -0.000151 0.000002 23 H -0.000056 0.000014 0.000002 0.000045 0.004811 0.000015 24 C 0.364339 -0.028716 -0.035640 -0.035573 0.365443 0.374398 25 C 5.076973 0.370511 0.377310 0.376364 -0.037864 -0.036000 26 H 0.370511 0.579676 -0.030933 -0.030370 -0.002586 -0.003530 27 H 0.377310 -0.030933 0.577151 -0.032478 0.005227 -0.004334 28 H 0.376364 -0.030370 -0.032478 0.568650 -0.004573 0.005021 29 H -0.037864 -0.002586 0.005227 -0.004573 0.610669 -0.036528 30 H -0.036000 -0.003530 -0.004334 0.005021 -0.036528 0.589361 Mulliken charges: 1 1 C -0.142340 2 C 0.158145 3 C -0.180150 4 C -0.129996 5 C -0.132485 6 C -0.126552 7 C -0.191869 8 H 0.121746 9 H 0.126407 10 H 0.125977 11 H 0.126431 12 H 0.124358 13 H 0.119023 14 C -0.073069 15 C -0.449845 16 H 0.158821 17 H 0.137185 18 H 0.134708 19 C -0.448952 20 H 0.146991 21 H 0.139223 22 H 0.140756 23 H 0.121914 24 C -0.267489 25 C -0.452609 26 H 0.141830 27 H 0.143845 28 H 0.149445 29 H 0.132433 30 H 0.146117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023317 2 C 0.158145 3 C -0.055791 4 C -0.003565 5 C -0.006508 6 C -0.000145 7 C -0.070123 14 C 0.048846 15 C -0.019131 19 C -0.021982 24 C 0.011062 25 C -0.017490 Electronic spatial extent (au): = 2478.8230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2230 Y= -0.0536 Z= -0.1021 Tot= 0.2510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4088 YY= -77.9205 ZZ= -71.4121 XY= 0.0928 XZ= 0.2520 YZ= -0.0476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5050 YY= -4.0066 ZZ= 2.5017 XY= 0.0928 XZ= 0.2520 YZ= -0.0476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.4341 YYY= -0.2604 ZZZ= 0.2615 XYY= -8.2554 XXY= 1.3125 XXZ= -1.1167 XZZ= 5.6749 YZZ= -0.4979 YYZ= -1.8411 XYZ= -0.0903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2140.5987 YYYY= -795.1489 ZZZZ= -388.9536 XXXY= 1.3461 XXXZ= 2.9521 YYYX= -0.2869 YYYZ= -2.8943 ZZZX= -1.2341 ZZZY= 0.2851 XXYY= -524.5537 XXZZ= -417.3316 YYZZ= -206.9438 XXYZ= 2.5717 YYXZ= 5.4334 ZZXY= -1.0160 N-N= 6.984119906849D+02 E-N=-2.478834913126D+03 KE= 4.634181575660D+02 B after Tr= -0.007360 -0.014823 0.040737 Rot= 0.999970 0.003678 -0.006625 -0.001519 Ang= 0.89 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,2,A10,7,D9,0 H,1,B12,2,A11,3,D10,0 C,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 H,15,B15,14,A14,1,D13,0 H,15,B16,14,A15,1,D14,0 H,15,B17,14,A16,1,D15,0 C,14,B18,1,A17,2,D16,0 H,19,B19,14,A18,1,D17,0 H,19,B20,14,A19,1,D18,0 H,19,B21,14,A20,1,D19,0 H,14,B22,1,A21,2,D20,0 C,1,B23,2,A22,3,D21,0 C,24,B24,1,A23,2,D22,0 H,25,B25,24,A24,1,D23,0 H,25,B26,24,A25,1,D24,0 H,25,B27,24,A26,1,D25,0 H,24,B28,1,A27,2,D26,0 H,24,B29,1,A28,2,D27,0 Variables: B1=1.52452319 B2=1.40430786 B3=1.3946214 B4=1.39682583 B5=1.3947353 B6=1.40075389 B7=1.08794723 B8=1.08717517 B9=1.08678408 B10=1.08722182 B11=1.08763852 B12=1.10063609 B13=1.55990145 B14=1.53702267 B15=1.09384759 B16=1.0964529 B17=1.09835493 B18=1.5366655 B19=1.09440898 B20=1.09781238 B21=1.09652349 B22=1.10093737 B23=1.56100383 B24=1.53439304 B25=1.09644773 B26=1.09693299 B27=1.09451724 B28=1.09884479 B29=1.09586425 A1=121.11966538 A2=121.10235967 A3=120.24999267 A4=119.35289683 A5=117.90419394 A6=119.22672978 A7=119.72448466 A8=120.35694879 A9=120.0482419 A10=119.63242455 A11=106.93942498 A12=111.25578603 A13=111.58920671 A14=111.98705445 A15=110.66433927 A16=110.77026414 A17=113.04187145 A18=112.5525144 A19=111.07923547 A20=110.23929258 A21=107.02632585 A22=110.75551467 A23=114.43961353 A24=110.8458525 A25=110.66528649 A26=112.39971627 A27=109.72187981 A28=108.7805804 D1=-179.36632639 D2=0.11507957 D3=0.0058483 D4=-0.1614645 D5=-179.88409049 D6=-179.92266464 D7=-179.99499416 D8=-179.88973762 D9=179.59981478 D10=177.57367004 D11=-66.23924522 D12=-56.98435887 D13=57.94897357 D14=178.54510157 D15=-62.36539809 D16=178.95377555 D17=-60.62788029 D18=60.57022697 D19=179.49853884 D20=60.76920296 D21=60.76743299 D22=136.66661527 D23=-179.5926524 D24=-60.37517944 D25=59.83811228 D26=-99.37638613 D27=15.81662027 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C12H18\BESSELMAN\23-Jun-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C12H18 (R)-(1-ethyl- 2-methylpropyl)-benzene\\0,1\C,0.0367341697,0.1025602708,-0.1123419086 \C,-0.0222264312,0.0415642243,1.4098190802\C,1.1215085675,0.2753267552 ,2.1903995722\C,1.0701075439,0.2065704428,3.5823763531\C,-0.1298328653 ,-0.1009471453,4.2278981227\C,-1.2742827397,-0.3382830589,3.4668510084 \C,-1.2168662591,-0.2665437079,2.0731565748\H,-2.1156709888,-0.4535011 212,1.4893533972\H,-2.2145219001,-0.5807064749,3.9558612983\H,-0.17035 12485,-0.1558826391,5.312536307\H,1.9694890568,0.3918724332,4.16446513 39\H,2.0655901408,0.5103836211,1.7041734959\H,-0.9663832715,-0.1580197 609,-0.4828189702\C,0.3366635533,1.550514846,-0.6090937973\C,-0.704040 3041,2.5542472156,-0.0876578128\H,-0.7534357551,2.5624990348,1.0050427 64\H,-0.4645237484,3.569919643,-0.4241846482\H,-1.7054963337,2.3090301 366,-0.4662578099\C,0.4305565458,1.6540218539,-2.1393915687\H,1.229757 4613,1.0317930279,-2.5539276948\H,-0.5128166195,1.3541079922,-2.614039 6216\H,0.6331202957,2.6895232866,-2.4378349942\H,1.3167373884,1.836202 9889,-0.1969037322\C,1.0333368927,-0.9614233406,-0.6704233053\C,0.5224 939692,-1.727491989,-1.8978353569\H,1.2632474649,-2.4619875886,-2.2354 713931\H,-0.3983446189,-2.2731752841,-1.6579436733\H,0.3026049956,-1.0 652277483,-2.7410571027\H,1.9946303988,-0.482807572,-0.9034503618\H,1. 2486916304,-1.69105511,0.1183594803\\Version=EM64L-G09RevD.01\State=1- A\HF=-468.1273705\RMSD=1.735e-09\RMSF=2.950e-06\Dipole=0.0533414,-0.00 23369,-0.0830863\Quadrupole=1.5861874,-2.6600788,1.0738914,1.1875375,- 0.0304357,-0.2229293\PG=C01 [X(C12H18)]\\@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 37 minutes 30.3 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:18:39 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/385217/Gau-12891.chk" ------------------------------------------- C12H18 (R)-(1-ethyl-2-methylpropyl)-benzene ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0272894443,0.0965341556,-0.1089290218 C,0,-0.0316711566,0.0355381091,1.4132319669 C,0,1.1120638421,0.26930064,2.193812459 C,0,1.0606628185,0.2005443276,3.5857892398 C,0,-0.1392775907,-0.1069732605,4.2313110095 C,0,-1.2837274651,-0.3443091741,3.4702638952 C,0,-1.2263109845,-0.272569823,2.0765694616 H,0,-2.1251157141,-0.4595272364,1.4927662839 H,0,-2.2239666254,-0.5867325901,3.9592741851 H,0,-0.1797959738,-0.1619087543,5.3159491938 H,0,1.9600443315,0.385846318,4.1678780207 H,0,2.0561454155,0.5043575059,1.7075863826 H,0,-0.9758279969,-0.1640458761,-0.4794060834 C,0,0.3272188279,1.5444887308,-0.6056809105 C,0,-0.7134850295,2.5482211005,-0.084244926 H,0,-0.7628804804,2.5564729196,1.0084556508 H,0,-0.4739684737,3.5638935278,-0.4207717614 H,0,-1.7149410591,2.3030040214,-0.4628449231 C,0,0.4211118204,1.6479957387,-2.1359786819 H,0,1.220312736,1.0257669127,-2.5505148081 H,0,-0.5222613448,1.348081877,-2.6106267349 H,0,0.6236755703,2.6834971714,-2.4344221074 H,0,1.307292663,1.8301768737,-0.1934908455 C,0,1.0238921673,-0.9674494558,-0.6670104185 C,0,0.5130492439,-1.7335181042,-1.8944224701 H,0,1.2538027395,-2.4680137038,-2.2320585063 H,0,-0.4077893443,-2.2792013993,-1.6545307865 H,0,0.2931602702,-1.0712538635,-2.7376442159 H,0,1.9851856734,-0.4888336872,-0.9000374751 H,0,1.239246905,-1.6970812252,0.1217723671 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5245 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.1006 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5599 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.561 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4043 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3946 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0876 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0872 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3947 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3967 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0872 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.537 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.5367 calculate D2E/DX2 analytically ! ! R18 R(14,23) 1.1009 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0938 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0965 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.0984 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0978 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0965 calculate D2E/DX2 analytically ! ! R25 R(24,25) 1.5344 calculate D2E/DX2 analytically ! ! R26 R(24,29) 1.0988 calculate D2E/DX2 analytically ! ! R27 R(24,30) 1.0959 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.0964 calculate D2E/DX2 analytically ! ! R29 R(25,27) 1.0969 calculate D2E/DX2 analytically ! ! R30 R(25,28) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 106.9394 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.2558 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 110.7555 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 106.7269 calculate D2E/DX2 analytically ! ! A5 A(13,1,24) 107.4671 calculate D2E/DX2 analytically ! ! A6 A(14,1,24) 113.3334 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1197 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.9713 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.9042 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1024 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.6324 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.2648 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.25 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.7017 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.0482 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.3529 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.2901 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.3569 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1326 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1429 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7245 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.2577 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.2267 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.5155 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 111.5892 calculate D2E/DX2 analytically ! ! A26 A(1,14,19) 113.0419 calculate D2E/DX2 analytically ! ! A27 A(1,14,23) 107.0263 calculate D2E/DX2 analytically ! ! A28 A(15,14,19) 109.5865 calculate D2E/DX2 analytically ! ! A29 A(15,14,23) 107.8354 calculate D2E/DX2 analytically ! ! A30 A(19,14,23) 107.5162 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 111.9871 calculate D2E/DX2 analytically ! ! A32 A(14,15,17) 110.6643 calculate D2E/DX2 analytically ! ! A33 A(14,15,18) 110.7703 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.0278 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.7489 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.469 calculate D2E/DX2 analytically ! ! A37 A(14,19,20) 112.5525 calculate D2E/DX2 analytically ! ! A38 A(14,19,21) 111.0792 calculate D2E/DX2 analytically ! ! A39 A(14,19,22) 110.2393 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 107.9649 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 107.3926 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 107.401 calculate D2E/DX2 analytically ! ! A43 A(1,24,25) 114.4396 calculate D2E/DX2 analytically ! ! A44 A(1,24,29) 109.7219 calculate D2E/DX2 analytically ! ! A45 A(1,24,30) 108.7806 calculate D2E/DX2 analytically ! ! A46 A(25,24,29) 109.8206 calculate D2E/DX2 analytically ! ! A47 A(25,24,30) 107.9863 calculate D2E/DX2 analytically ! ! A48 A(29,24,30) 105.7074 calculate D2E/DX2 analytically ! ! A49 A(24,25,26) 110.8459 calculate D2E/DX2 analytically ! ! A50 A(24,25,27) 110.6653 calculate D2E/DX2 analytically ! ! A51 A(24,25,28) 112.3997 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 107.532 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 107.6873 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 107.5078 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 177.5737 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -1.6068 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -66.2392 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) 114.5803 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) 60.7674 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,7) -118.413 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,15) -56.9844 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,19) 178.9538 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,23) 60.7692 calculate D2E/DX2 analytically ! ! D10 D(13,1,14,15) 59.3331 calculate D2E/DX2 analytically ! ! D11 D(13,1,14,19) -64.7288 calculate D2E/DX2 analytically ! ! D12 D(13,1,14,23) 177.0866 calculate D2E/DX2 analytically ! ! D13 D(24,1,14,15) 177.4304 calculate D2E/DX2 analytically ! ! D14 D(24,1,14,19) 53.3685 calculate D2E/DX2 analytically ! ! D15 D(24,1,14,23) -64.8161 calculate D2E/DX2 analytically ! ! D16 D(2,1,24,25) 136.6666 calculate D2E/DX2 analytically ! ! D17 D(2,1,24,29) -99.3764 calculate D2E/DX2 analytically ! ! D18 D(2,1,24,30) 15.8166 calculate D2E/DX2 analytically ! ! D19 D(13,1,24,25) 20.186 calculate D2E/DX2 analytically ! ! D20 D(13,1,24,29) 144.143 calculate D2E/DX2 analytically ! ! D21 D(13,1,24,30) -100.664 calculate D2E/DX2 analytically ! ! D22 D(14,1,24,25) -97.481 calculate D2E/DX2 analytically ! ! D23 D(14,1,24,29) 26.476 calculate D2E/DX2 analytically ! ! D24 D(14,1,24,30) 141.669 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -179.3663 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,12) 0.395 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) -0.1615 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,12) 179.5998 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,6) 179.2975 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,8) -0.678 calculate D2E/DX2 analytically ! ! D31 D(3,2,7,6) 0.0914 calculate D2E/DX2 analytically ! ! D32 D(3,2,7,8) -179.8841 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) 0.1151 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,11) -179.989 calculate D2E/DX2 analytically ! ! D35 D(12,3,4,5) -179.6471 calculate D2E/DX2 analytically ! ! D36 D(12,3,4,11) 0.2489 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 0.0058 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,10) 179.9257 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,6) -179.8897 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,10) 0.0301 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) -0.0752 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,9) 179.8729 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,7) -179.995 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,9) -0.0469 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,2) 0.0256 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) -179.999 calculate D2E/DX2 analytically ! ! D47 D(9,6,7,2) -179.9227 calculate D2E/DX2 analytically ! ! D48 D(9,6,7,8) 0.0527 calculate D2E/DX2 analytically ! ! D49 D(1,14,15,16) 57.949 calculate D2E/DX2 analytically ! ! D50 D(1,14,15,17) 178.5451 calculate D2E/DX2 analytically ! ! D51 D(1,14,15,18) -62.3654 calculate D2E/DX2 analytically ! ! D52 D(19,14,15,16) -176.065 calculate D2E/DX2 analytically ! ! D53 D(19,14,15,17) -55.4689 calculate D2E/DX2 analytically ! ! D54 D(19,14,15,18) 63.6206 calculate D2E/DX2 analytically ! ! D55 D(23,14,15,16) -59.3168 calculate D2E/DX2 analytically ! ! D56 D(23,14,15,17) 61.2793 calculate D2E/DX2 analytically ! ! D57 D(23,14,15,18) -179.6312 calculate D2E/DX2 analytically ! ! D58 D(1,14,19,20) -60.6279 calculate D2E/DX2 analytically ! ! D59 D(1,14,19,21) 60.5702 calculate D2E/DX2 analytically ! ! D60 D(1,14,19,22) 179.4985 calculate D2E/DX2 analytically ! ! D61 D(15,14,19,20) 174.2199 calculate D2E/DX2 analytically ! ! D62 D(15,14,19,21) -64.5819 calculate D2E/DX2 analytically ! ! D63 D(15,14,19,22) 54.3464 calculate D2E/DX2 analytically ! ! D64 D(23,14,19,20) 57.2708 calculate D2E/DX2 analytically ! ! D65 D(23,14,19,21) 178.4689 calculate D2E/DX2 analytically ! ! D66 D(23,14,19,22) -62.6028 calculate D2E/DX2 analytically ! ! D67 D(1,24,25,26) -179.5927 calculate D2E/DX2 analytically ! ! D68 D(1,24,25,27) -60.3752 calculate D2E/DX2 analytically ! ! D69 D(1,24,25,28) 59.8381 calculate D2E/DX2 analytically ! ! D70 D(29,24,25,26) 56.5031 calculate D2E/DX2 analytically ! ! D71 D(29,24,25,27) 175.7206 calculate D2E/DX2 analytically ! ! D72 D(29,24,25,28) -64.0661 calculate D2E/DX2 analytically ! ! D73 D(30,24,25,26) -58.3045 calculate D2E/DX2 analytically ! ! D74 D(30,24,25,27) 60.9129 calculate D2E/DX2 analytically ! ! D75 D(30,24,25,28) -178.8738 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.027289 0.096534 -0.108929 2 6 0 -0.031671 0.035538 1.413232 3 6 0 1.112064 0.269301 2.193812 4 6 0 1.060663 0.200544 3.585789 5 6 0 -0.139278 -0.106973 4.231311 6 6 0 -1.283727 -0.344309 3.470264 7 6 0 -1.226311 -0.272570 2.076569 8 1 0 -2.125116 -0.459527 1.492766 9 1 0 -2.223967 -0.586733 3.959274 10 1 0 -0.179796 -0.161909 5.315949 11 1 0 1.960044 0.385846 4.167878 12 1 0 2.056145 0.504358 1.707586 13 1 0 -0.975828 -0.164046 -0.479406 14 6 0 0.327219 1.544489 -0.605681 15 6 0 -0.713485 2.548221 -0.084245 16 1 0 -0.762880 2.556473 1.008456 17 1 0 -0.473968 3.563894 -0.420772 18 1 0 -1.714941 2.303004 -0.462845 19 6 0 0.421112 1.647996 -2.135979 20 1 0 1.220313 1.025767 -2.550515 21 1 0 -0.522261 1.348082 -2.610627 22 1 0 0.623676 2.683497 -2.434422 23 1 0 1.307293 1.830177 -0.193491 24 6 0 1.023892 -0.967449 -0.667010 25 6 0 0.513049 -1.733518 -1.894422 26 1 0 1.253803 -2.468014 -2.232059 27 1 0 -0.407789 -2.279201 -1.654531 28 1 0 0.293160 -1.071254 -2.737644 29 1 0 1.985186 -0.488834 -0.900037 30 1 0 1.239247 -1.697081 0.121772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524523 0.000000 3 C 2.551314 1.404308 0.000000 4 C 3.837919 2.437299 1.394621 0.000000 5 C 4.348200 2.823731 2.420504 1.396826 0.000000 6 C 3.837151 2.437890 2.783103 2.409643 1.394735 7 C 2.546400 1.400754 2.403199 2.780617 2.419086 8 H 2.739978 2.152655 3.391458 3.868543 3.401099 9 H 4.699498 3.416974 3.870239 3.398248 2.156409 10 H 5.434978 3.910515 3.406256 2.159529 1.086784 11 H 4.702161 3.417268 2.151648 1.087222 2.157324 12 H 2.753598 2.159957 1.087639 2.147309 3.400411 13 H 1.100636 2.124463 3.419529 4.561363 4.784760 14 C 1.559901 2.545927 3.174783 4.462348 5.132391 15 C 2.561274 3.003478 3.703465 4.704077 5.099392 16 H 2.814998 2.655866 3.186164 3.939335 4.227248 17 H 3.517256 4.001061 4.495096 5.451582 5.935415 18 H 2.833572 3.390349 4.380152 5.340014 5.506887 19 C 2.582839 3.924529 4.596227 5.936562 6.628449 20 H 2.871954 4.273091 4.805476 6.193602 7.008905 21 H 2.850766 4.260855 5.188200 6.497543 7.005425 22 H 3.529302 4.716525 5.242845 6.526788 7.266417 23 H 2.156635 2.755923 2.858962 4.123043 5.042221 24 C 1.561004 2.539214 3.117953 4.410427 5.107537 25 C 2.602507 3.790364 4.591706 5.837225 6.371482 26 H 3.548087 4.605253 5.205892 6.403582 7.020707 27 H 2.867455 3.861431 4.859482 5.980505 6.279634 28 H 2.888695 4.308164 5.175611 6.495563 7.048629 29 H 2.191316 3.113502 3.302880 4.631698 5.566857 30 H 2.176952 2.507004 2.859403 3.953769 4.617042 6 7 8 9 10 6 C 0.000000 7 C 1.396720 0.000000 8 H 2.152140 1.087947 0.000000 9 H 1.087175 2.153739 2.471763 0.000000 10 H 2.158353 3.406027 4.299950 2.489915 0.000000 11 H 3.397330 3.867809 4.955745 4.300625 2.489381 12 H 3.870661 3.393270 4.296297 4.957816 4.296932 13 H 3.965752 2.570512 2.301659 4.630162 5.849770 14 C 4.772424 3.592996 3.799145 5.647076 6.183410 15 C 4.618056 3.590121 3.677800 5.334748 6.065618 16 H 3.840094 3.059268 3.344622 4.552125 5.126801 17 H 5.574040 4.639093 4.751403 6.282913 6.846759 18 H 4.760626 3.649790 3.409434 5.307054 6.467374 19 C 6.189161 4.914075 4.908433 7.010175 7.692079 20 H 6.663115 5.392732 5.454000 7.539268 8.077879 21 H 6.357771 5.009192 4.761767 7.057117 8.076383 22 H 6.904427 5.701739 5.732126 7.725466 8.295189 23 H 4.986469 3.999233 4.457313 5.962944 6.044317 24 C 4.778122 3.615730 3.852126 5.665337 6.155775 25 C 5.825647 4.574770 4.478394 6.562937 7.412115 26 H 6.592849 5.434631 5.415296 7.346203 8.021580 27 H 5.547486 4.314818 4.020684 6.138221 7.288518 28 H 6.446173 5.111100 4.911073 7.170733 8.118557 29 H 5.459507 4.384138 4.756148 6.429577 6.590335 30 H 4.405427 3.453902 3.837981 5.287073 5.599099 11 12 13 14 15 11 H 0.000000 12 H 2.465018 0.000000 13 H 5.524398 3.797705 0.000000 14 C 5.176431 3.069571 2.152433 0.000000 15 C 5.468471 3.880579 2.753428 1.537023 0.000000 16 H 4.701903 3.556244 3.108103 2.194964 1.093848 17 H 6.089344 4.504680 3.762025 2.180387 1.096453 18 H 6.214870 4.708184 2.575441 2.183155 1.098355 19 C 6.610593 4.330616 2.824742 1.536666 2.511439 20 H 6.789220 4.370573 3.244716 2.202060 3.484240 21 H 7.282573 5.099708 2.652236 2.186321 2.803481 22 H 7.117264 4.894574 3.806442 2.174746 2.707329 23 H 4.640443 2.435708 3.044883 1.100937 2.147339 24 C 5.107244 2.978334 2.163223 2.607479 3.964598 25 C 6.583083 4.512616 2.585009 3.527140 4.807746 26 H 7.042903 4.999955 3.653945 4.427622 5.800512 27 H 6.827119 5.012286 2.485451 4.032484 5.085593 28 H 7.251750 5.034952 2.744631 3.374691 4.599398 29 H 5.142904 2.791266 3.008325 2.640057 4.143916 30 H 4.607506 2.833454 2.760103 3.445107 4.677413 16 17 18 19 20 16 H 0.000000 17 H 1.772303 0.000000 18 H 1.770704 1.769640 0.000000 19 C 3.480609 2.722824 2.791260 0.000000 20 H 4.352285 3.721355 3.821703 1.094409 0.000000 21 H 3.823070 3.115705 2.635778 1.097812 1.773151 22 H 3.713769 2.456564 3.082372 1.096523 1.765651 23 H 2.501559 2.496061 3.070833 2.142841 2.492028 24 C 4.291593 4.778838 4.270686 3.059700 2.749378 25 C 5.334672 5.586450 4.827719 3.391377 2.923069 26 H 6.309787 6.530686 5.891194 4.200493 3.508424 27 H 5.531847 5.972294 4.911758 4.042493 3.791612 28 H 5.320610 5.238413 4.537929 2.787955 2.300462 29 H 4.524169 4.764634 4.655796 2.922314 2.367091 30 H 4.784082 5.559435 5.006964 4.117806 3.815151 21 22 23 24 25 21 H 0.000000 22 H 1.768489 0.000000 23 H 3.069565 2.493444 0.000000 24 C 3.395574 4.075945 2.851535 0.000000 25 C 3.328825 4.451276 4.027892 1.534393 0.000000 26 H 4.226145 5.193850 4.757422 2.180350 1.096448 27 H 3.752920 5.128404 4.686484 2.178440 1.096933 28 H 2.556214 3.781447 3.989922 2.198242 1.094517 29 H 3.547910 3.777794 2.517252 1.098845 2.169153 30 H 4.454429 5.109063 3.541973 1.095864 2.143299 26 27 28 29 30 26 H 0.000000 27 H 1.769202 0.000000 28 H 1.769008 1.767372 0.000000 29 H 2.495266 3.082370 2.564949 0.000000 30 H 2.476907 2.491354 3.076199 1.749395 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.851518 -0.211401 0.225966 2 6 0 0.666672 -0.150409 0.101266 3 6 0 1.292229 -0.150754 -1.156016 4 6 0 2.681578 -0.108144 -1.269424 5 6 0 3.480141 -0.066478 -0.124137 6 6 0 2.874336 -0.068059 1.132162 7 6 0 1.482344 -0.109379 1.239294 8 1 0 1.020369 -0.110202 2.224285 9 1 0 3.483589 -0.037989 2.032082 10 1 0 4.562916 -0.034477 -0.211736 11 1 0 3.141958 -0.109182 -2.254361 12 1 0 0.686039 -0.188697 -2.058265 13 1 0 -1.083940 -0.243046 1.301316 14 6 0 -1.517750 1.080750 -0.339520 15 6 0 -0.988100 2.342713 0.360022 16 1 0 0.097397 2.438551 0.265081 17 1 0 -1.446787 3.242779 -0.066237 18 1 0 -1.230249 2.324954 1.431205 19 6 0 -3.051947 1.051734 -0.257423 20 1 0 -3.487250 0.225315 -0.827750 21 1 0 -3.390013 0.960181 0.783020 22 1 0 -3.470913 1.982676 -0.657644 23 1 0 -1.244040 1.145217 -1.403940 24 6 0 -1.406727 -1.523350 -0.412208 25 6 0 -2.490397 -2.223923 0.417984 26 1 0 -2.832267 -3.139237 -0.079533 27 1 0 -2.099864 -2.509125 1.402568 28 1 0 -3.365917 -1.588051 0.582607 29 1 0 -1.788248 -1.312446 -1.420881 30 1 0 -0.577947 -2.227027 -0.549619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4666369 0.5857004 0.5105675 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 698.4119906849 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 4.63D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385217/Gau-12891.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) = -468.127370452 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 216 NOA= 45 NOB= 45 NVA= 171 NVB= 171 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.27D-15 1.08D-09 XBig12= 1.37D+02 6.19D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.27D-15 1.08D-09 XBig12= 2.11D+01 1.09D+00. 90 vectors produced by pass 2 Test12= 8.27D-15 1.08D-09 XBig12= 1.45D-01 5.43D-02. 90 vectors produced by pass 3 Test12= 8.27D-15 1.08D-09 XBig12= 2.90D-04 1.52D-03. 90 vectors produced by pass 4 Test12= 8.27D-15 1.08D-09 XBig12= 1.96D-07 3.78D-05. 46 vectors produced by pass 5 Test12= 8.27D-15 1.08D-09 XBig12= 1.13D-10 8.45D-07. 3 vectors produced by pass 6 Test12= 8.27D-15 1.08D-09 XBig12= 6.39D-14 2.33D-08. 1 vectors produced by pass 7 Test12= 8.27D-15 1.08D-09 XBig12= 1.12D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 500 with 93 vectors. Isotropic polarizability for W= 0.000000 121.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18782 -10.18704 -10.18685 -10.18476 -10.18432 Alpha occ. eigenvalues -- -10.18284 -10.18166 -10.18139 -10.17857 -10.17170 Alpha occ. eigenvalues -- -10.17052 -10.16558 -0.85132 -0.81094 -0.75763 Alpha occ. eigenvalues -- -0.73968 -0.73665 -0.67573 -0.66894 -0.60428 Alpha occ. eigenvalues -- -0.59275 -0.58249 -0.54721 -0.50642 -0.46010 Alpha occ. eigenvalues -- -0.45796 -0.44215 -0.43842 -0.42743 -0.41266 Alpha occ. eigenvalues -- -0.40907 -0.39279 -0.38545 -0.37481 -0.36856 Alpha occ. eigenvalues -- -0.36088 -0.34603 -0.34223 -0.33846 -0.33386 Alpha occ. eigenvalues -- -0.31417 -0.30720 -0.30219 -0.24355 -0.23410 Alpha virt. eigenvalues -- 0.00354 0.00773 0.08931 0.09701 0.10494 Alpha virt. eigenvalues -- 0.12047 0.13763 0.14285 0.14900 0.15664 Alpha virt. eigenvalues -- 0.15935 0.16285 0.17027 0.17499 0.17704 Alpha virt. eigenvalues -- 0.18932 0.19470 0.19833 0.20836 0.20987 Alpha virt. eigenvalues -- 0.22303 0.24568 0.24929 0.25816 0.26700 Alpha virt. eigenvalues -- 0.28534 0.30014 0.31234 0.33885 0.34908 Alpha virt. eigenvalues -- 0.36045 0.46339 0.50452 0.51033 0.51330 Alpha virt. eigenvalues -- 0.52139 0.54241 0.54650 0.55988 0.57098 Alpha virt. eigenvalues -- 0.57494 0.58269 0.59834 0.60226 0.61476 Alpha virt. eigenvalues -- 0.61849 0.62317 0.62809 0.63305 0.65227 Alpha virt. eigenvalues -- 0.66036 0.67561 0.69133 0.70408 0.71043 Alpha virt. eigenvalues -- 0.75966 0.78030 0.80165 0.81963 0.82218 Alpha virt. eigenvalues -- 0.83523 0.83699 0.84357 0.85446 0.86326 Alpha virt. eigenvalues -- 0.86409 0.88076 0.88931 0.90203 0.90633 Alpha virt. eigenvalues -- 0.91448 0.92470 0.93333 0.94299 0.95418 Alpha virt. eigenvalues -- 0.96144 0.96863 0.98719 0.99035 1.00591 Alpha virt. eigenvalues -- 1.01496 1.02777 1.03995 1.06430 1.06904 Alpha virt. eigenvalues -- 1.10419 1.12809 1.16668 1.18106 1.20201 Alpha virt. eigenvalues -- 1.20585 1.28206 1.32691 1.38904 1.43504 Alpha virt. eigenvalues -- 1.44745 1.45538 1.48593 1.48989 1.49785 Alpha virt. eigenvalues -- 1.52173 1.53834 1.55137 1.62207 1.64851 Alpha virt. eigenvalues -- 1.69070 1.70647 1.74323 1.79293 1.79775 Alpha virt. eigenvalues -- 1.80841 1.84290 1.85633 1.89020 1.92194 Alpha virt. eigenvalues -- 1.93019 1.94320 1.96172 1.98115 1.99591 Alpha virt. eigenvalues -- 2.01973 2.03018 2.05100 2.05790 2.08784 Alpha virt. eigenvalues -- 2.10961 2.11417 2.14658 2.15237 2.18193 Alpha virt. eigenvalues -- 2.19472 2.22749 2.24357 2.25709 2.27776 Alpha virt. eigenvalues -- 2.30784 2.31435 2.32484 2.34852 2.36299 Alpha virt. eigenvalues -- 2.42119 2.44713 2.46958 2.51073 2.52410 Alpha virt. eigenvalues -- 2.57687 2.58985 2.62989 2.66379 2.67020 Alpha virt. eigenvalues -- 2.73143 2.74904 2.75588 2.77287 2.79356 Alpha virt. eigenvalues -- 2.81254 2.95197 3.07637 3.41563 4.09961 Alpha virt. eigenvalues -- 4.12526 4.14498 4.18971 4.20810 4.29625 Alpha virt. eigenvalues -- 4.34351 4.37219 4.42621 4.51541 4.65202 Alpha virt. eigenvalues -- 4.72648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080118 0.366305 -0.061534 0.005708 0.000376 0.006621 2 C 0.366305 4.667501 0.528296 -0.016749 -0.034325 -0.019239 3 C -0.061534 0.528296 4.992707 0.526761 -0.035987 -0.045737 4 C 0.005708 -0.016749 0.526761 4.866296 0.548406 -0.027131 5 C 0.000376 -0.034325 -0.035987 0.548406 4.856273 0.553237 6 C 0.006621 -0.019239 -0.045737 -0.027131 0.553237 4.876125 7 C -0.042978 0.546671 -0.050298 -0.045406 -0.036132 0.513301 8 H -0.011452 -0.042670 0.006660 0.000362 0.004856 -0.047918 9 H -0.000165 0.003751 0.000791 0.004678 -0.043848 0.355753 10 H 0.000007 0.000725 0.004710 -0.043256 0.358269 -0.043303 11 H -0.000172 0.003546 -0.040166 0.356210 -0.043442 0.004634 12 H -0.008923 -0.046083 0.353880 -0.045382 0.004789 0.000405 13 H 0.359942 -0.044485 0.006544 -0.000184 -0.000003 0.000357 14 C 0.373905 -0.037443 -0.006122 0.000212 0.000015 -0.000217 15 C -0.048311 -0.005248 -0.002295 -0.000081 0.000020 -0.000025 16 H -0.006718 0.007964 0.001818 -0.000049 -0.000033 0.000013 17 H 0.004771 0.000229 0.000018 -0.000002 0.000000 0.000001 18 H -0.005437 -0.000770 0.000150 0.000000 -0.000001 -0.000002 19 C -0.043043 0.004282 0.000180 0.000001 0.000000 0.000002 20 H -0.005569 -0.000020 -0.000010 0.000000 0.000000 0.000000 21 H -0.005580 0.000002 0.000009 0.000000 0.000000 0.000000 22 H 0.004551 -0.000096 -0.000005 0.000000 0.000000 0.000000 23 H -0.043501 -0.010134 0.005509 -0.000041 -0.000002 0.000009 24 C 0.338930 -0.030489 -0.010373 -0.000088 0.000038 -0.000228 25 C -0.029705 0.002751 0.000227 0.000002 0.000000 0.000001 26 H 0.003892 -0.000129 -0.000005 0.000000 0.000000 0.000000 27 H -0.005395 0.000082 0.000035 0.000000 0.000000 0.000001 28 H -0.003003 0.000119 -0.000008 0.000000 0.000000 0.000000 29 H -0.037252 -0.001990 0.001947 0.000025 -0.000001 0.000008 30 H -0.044048 -0.000499 0.002447 -0.000298 -0.000021 -0.000117 7 8 9 10 11 12 1 C -0.042978 -0.011452 -0.000165 0.000007 -0.000172 -0.008923 2 C 0.546671 -0.042670 0.003751 0.000725 0.003546 -0.046083 3 C -0.050298 0.006660 0.000791 0.004710 -0.040166 0.353880 4 C -0.045406 0.000362 0.004678 -0.043256 0.356210 -0.045382 5 C -0.036132 0.004856 -0.043848 0.358269 -0.043442 0.004789 6 C 0.513301 -0.047918 0.355753 -0.043303 0.004634 0.000405 7 C 4.987025 0.351935 -0.039321 0.004631 0.000873 0.006174 8 H 0.351935 0.613329 -0.005723 -0.000182 0.000018 -0.000183 9 H -0.039321 -0.005723 0.603498 -0.005636 -0.000192 0.000018 10 H 0.004631 -0.000182 -0.005636 0.603775 -0.005532 -0.000184 11 H 0.000873 0.000018 -0.000192 -0.005532 0.603435 -0.005654 12 H 0.006174 -0.000183 0.000018 -0.000184 -0.005654 0.609297 13 H -0.008537 0.008535 -0.000012 0.000000 0.000003 0.000049 14 C -0.001048 0.000166 0.000002 0.000000 -0.000001 0.000571 15 C 0.000334 0.000022 -0.000001 0.000000 0.000000 0.000060 16 H 0.001511 0.000020 -0.000002 0.000000 -0.000001 -0.000010 17 H 0.000030 -0.000001 0.000000 0.000000 0.000000 0.000002 18 H 0.000336 0.000232 -0.000001 0.000000 0.000000 0.000002 19 C -0.000088 -0.000021 0.000000 0.000000 0.000000 -0.000148 20 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000011 21 H -0.000008 0.000001 0.000000 0.000000 0.000000 0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 23 H 0.000050 0.000011 0.000000 0.000000 0.000004 0.003414 24 C 0.001568 0.000199 0.000002 0.000000 0.000000 0.002450 25 C -0.000085 -0.000048 0.000000 0.000000 0.000000 -0.000045 26 H -0.000001 0.000001 0.000000 0.000000 0.000000 0.000003 27 H 0.000013 0.000012 0.000000 0.000000 0.000000 0.000000 28 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000002 29 H -0.000115 -0.000004 0.000000 0.000000 -0.000001 0.000263 30 H 0.001431 0.000097 0.000001 0.000000 0.000006 0.000878 13 14 15 16 17 18 1 C 0.359942 0.373905 -0.048311 -0.006718 0.004771 -0.005437 2 C -0.044485 -0.037443 -0.005248 0.007964 0.000229 -0.000770 3 C 0.006544 -0.006122 -0.002295 0.001818 0.000018 0.000150 4 C -0.000184 0.000212 -0.000081 -0.000049 -0.000002 0.000000 5 C -0.000003 0.000015 0.000020 -0.000033 0.000000 -0.000001 6 C 0.000357 -0.000217 -0.000025 0.000013 0.000001 -0.000002 7 C -0.008537 -0.001048 0.000334 0.001511 0.000030 0.000336 8 H 0.008535 0.000166 0.000022 0.000020 -0.000001 0.000232 9 H -0.000012 0.000002 -0.000001 -0.000002 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 -0.000001 0.000000 -0.000001 0.000000 0.000000 12 H 0.000049 0.000571 0.000060 -0.000010 0.000002 0.000002 13 H 0.645431 -0.042998 -0.006887 -0.000076 -0.000019 0.005665 14 C -0.042998 4.889649 0.376990 -0.028074 -0.028744 -0.036287 15 C -0.006887 0.376990 5.130108 0.370328 0.366666 0.370733 16 H -0.000076 -0.028074 0.370328 0.551390 -0.028729 -0.030211 17 H -0.000019 -0.028744 0.366666 -0.028729 0.584055 -0.032089 18 H 0.005665 -0.036287 0.370733 -0.030211 -0.032089 0.587817 19 C -0.005764 0.366752 -0.056701 0.005236 -0.004307 -0.005220 20 H -0.000209 -0.027059 0.005293 -0.000179 -0.000025 -0.000038 21 H 0.005226 -0.033886 -0.005192 -0.000040 -0.000236 0.004844 22 H -0.000078 -0.028374 -0.005052 -0.000030 0.004799 -0.000298 23 H 0.006884 0.370515 -0.045726 -0.003026 -0.003472 0.005880 24 C -0.055770 -0.030775 0.004963 0.000088 -0.000128 -0.000019 25 C -0.005977 -0.000907 -0.000146 -0.000003 0.000001 -0.000004 26 H 0.000255 -0.000075 0.000002 0.000000 0.000000 0.000000 27 H 0.004832 0.000138 0.000007 0.000000 0.000000 -0.000003 28 H 0.000686 -0.000228 -0.000057 0.000000 0.000002 0.000001 29 H 0.005545 -0.007284 0.000192 -0.000007 -0.000009 0.000012 30 H 0.002024 0.003677 -0.000154 0.000000 0.000003 -0.000001 19 20 21 22 23 24 1 C -0.043043 -0.005569 -0.005580 0.004551 -0.043501 0.338930 2 C 0.004282 -0.000020 0.000002 -0.000096 -0.010134 -0.030489 3 C 0.000180 -0.000010 0.000009 -0.000005 0.005509 -0.010373 4 C 0.000001 0.000000 0.000000 0.000000 -0.000041 -0.000088 5 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000038 6 C 0.000002 0.000000 0.000000 0.000000 0.000009 -0.000228 7 C -0.000088 0.000001 -0.000008 0.000000 0.000050 0.001568 8 H -0.000021 0.000000 0.000001 0.000000 0.000011 0.000199 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 12 H -0.000148 -0.000011 0.000001 0.000005 0.003414 0.002450 13 H -0.005764 -0.000209 0.005226 -0.000078 0.006884 -0.055770 14 C 0.366752 -0.027059 -0.033886 -0.028374 0.370515 -0.030775 15 C -0.056701 0.005293 -0.005192 -0.005052 -0.045726 0.004963 16 H 0.005236 -0.000179 -0.000040 -0.000030 -0.003026 0.000088 17 H -0.004307 -0.000025 -0.000236 0.004799 -0.003472 -0.000128 18 H -0.005220 -0.000038 0.004844 -0.000298 0.005880 -0.000019 19 C 5.130810 0.368916 0.371150 0.368037 -0.045907 -0.004300 20 H 0.368916 0.572513 -0.033204 -0.030229 -0.003632 0.004371 21 H 0.371150 -0.033204 0.583078 -0.031865 0.005897 -0.001087 22 H 0.368037 -0.030229 -0.031865 0.581490 -0.003611 -0.000047 23 H -0.045907 -0.003632 0.005897 -0.003611 0.641183 -0.007049 24 C -0.004300 0.004371 -0.001087 -0.000047 -0.007049 5.050982 25 C -0.002373 -0.002443 -0.000394 0.000178 -0.000056 0.364339 26 H -0.000029 0.000172 0.000020 -0.000004 0.000014 -0.028716 27 H 0.000026 0.000049 0.000060 -0.000005 0.000002 -0.035640 28 H 0.002357 0.001844 0.001724 0.000026 0.000045 -0.035573 29 H -0.000998 0.002511 0.000275 -0.000151 0.004811 0.365443 30 H 0.000101 -0.000032 -0.000017 0.000002 0.000015 0.374398 25 26 27 28 29 30 1 C -0.029705 0.003892 -0.005395 -0.003003 -0.037252 -0.044048 2 C 0.002751 -0.000129 0.000082 0.000119 -0.001990 -0.000499 3 C 0.000227 -0.000005 0.000035 -0.000008 0.001947 0.002447 4 C 0.000002 0.000000 0.000000 0.000000 0.000025 -0.000298 5 C 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000021 6 C 0.000001 0.000000 0.000001 0.000000 0.000008 -0.000117 7 C -0.000085 -0.000001 0.000013 0.000002 -0.000115 0.001431 8 H -0.000048 0.000001 0.000012 0.000002 -0.000004 0.000097 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000006 12 H -0.000045 0.000003 0.000000 0.000002 0.000263 0.000878 13 H -0.005977 0.000255 0.004832 0.000686 0.005545 0.002024 14 C -0.000907 -0.000075 0.000138 -0.000228 -0.007284 0.003677 15 C -0.000146 0.000002 0.000007 -0.000057 0.000192 -0.000154 16 H -0.000003 0.000000 0.000000 0.000000 -0.000007 0.000000 17 H 0.000001 0.000000 0.000000 0.000002 -0.000009 0.000003 18 H -0.000004 0.000000 -0.000003 0.000001 0.000012 -0.000001 19 C -0.002373 -0.000029 0.000026 0.002357 -0.000998 0.000101 20 H -0.002443 0.000172 0.000049 0.001844 0.002511 -0.000032 21 H -0.000394 0.000020 0.000060 0.001724 0.000275 -0.000017 22 H 0.000178 -0.000004 -0.000005 0.000026 -0.000151 0.000002 23 H -0.000056 0.000014 0.000002 0.000045 0.004811 0.000015 24 C 0.364339 -0.028716 -0.035640 -0.035573 0.365443 0.374398 25 C 5.076973 0.370511 0.377310 0.376364 -0.037864 -0.036000 26 H 0.370511 0.579676 -0.030933 -0.030370 -0.002586 -0.003530 27 H 0.377310 -0.030933 0.577151 -0.032478 0.005227 -0.004334 28 H 0.376364 -0.030370 -0.032478 0.568650 -0.004573 0.005021 29 H -0.037864 -0.002586 0.005227 -0.004573 0.610669 -0.036528 30 H -0.036000 -0.003530 -0.004334 0.005021 -0.036528 0.589361 Mulliken charges: 1 1 C -0.142340 2 C 0.158145 3 C -0.180150 4 C -0.129996 5 C -0.132486 6 C -0.126552 7 C -0.191869 8 H 0.121746 9 H 0.126407 10 H 0.125977 11 H 0.126431 12 H 0.124358 13 H 0.119023 14 C -0.073069 15 C -0.449845 16 H 0.158821 17 H 0.137185 18 H 0.134708 19 C -0.448952 20 H 0.146991 21 H 0.139223 22 H 0.140756 23 H 0.121914 24 C -0.267489 25 C -0.452609 26 H 0.141830 27 H 0.143845 28 H 0.149445 29 H 0.132433 30 H 0.146117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023317 2 C 0.158145 3 C -0.055791 4 C -0.003565 5 C -0.006508 6 C -0.000145 7 C -0.070123 14 C 0.048846 15 C -0.019131 19 C -0.021982 24 C 0.011062 25 C -0.017490 APT charges: 1 1 C 0.096037 2 C 0.067776 3 C -0.083165 4 C 0.022354 5 C -0.046187 6 C 0.018537 7 C -0.072287 8 H 0.014595 9 H 0.005260 10 H 0.009918 11 H 0.005172 12 H 0.022892 13 H -0.058571 14 C 0.131543 15 C 0.052245 16 H -0.012068 17 H -0.041270 18 H -0.023618 19 C 0.060803 20 H -0.023425 21 H -0.023043 22 H -0.044674 23 H -0.065805 24 C 0.087246 25 C 0.084876 26 H -0.045119 27 H -0.025819 28 H -0.020285 29 H -0.052079 30 H -0.041838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.037466 2 C 0.067776 3 C -0.060273 4 C 0.027526 5 C -0.036269 6 C 0.023797 7 C -0.057692 14 C 0.065738 15 C -0.024711 19 C -0.030340 24 C -0.006671 25 C -0.006347 Electronic spatial extent (au): = 2478.8230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2230 Y= -0.0536 Z= -0.1020 Tot= 0.2510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4089 YY= -77.9205 ZZ= -71.4121 XY= 0.0928 XZ= 0.2520 YZ= -0.0476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5050 YY= -4.0066 ZZ= 2.5017 XY= 0.0928 XZ= 0.2520 YZ= -0.0476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.4340 YYY= -0.2604 ZZZ= 0.2615 XYY= -8.2554 XXY= 1.3125 XXZ= -1.1167 XZZ= 5.6749 YZZ= -0.4979 YYZ= -1.8411 XYZ= -0.0903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2140.5988 YYYY= -795.1488 ZZZZ= -388.9536 XXXY= 1.3461 XXXZ= 2.9522 YYYX= -0.2869 YYYZ= -2.8943 ZZZX= -1.2341 ZZZY= 0.2851 XXYY= -524.5537 XXZZ= -417.3316 YYZZ= -206.9437 XXYZ= 2.5717 YYXZ= 5.4334 ZZXY= -1.0160 N-N= 6.984119906849D+02 E-N=-2.478834912948D+03 KE= 4.634181579098D+02 Exact polarizability: 155.597 1.589 90.979 0.406 0.712 117.214 Approx polarizability: 212.701 2.001 119.973 0.546 1.222 202.406 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 --- -7.1484 -0.0004 0.0003 0.0007 6.3013 13.4110 Low frequencies --- 43.1885 57.7249 85.0595 Diagonal vibrational polarizability: 1.5311049 4.9622258 1.0421642 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 -- 43.1061 57.7205 85.0570 Red. masses -- 3.4890 2.3750 3.2957 Frc consts -- 0.0038 0.0047 0.0140 IR Inten -- 0.0137 0.0027 0.0565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.02 2 6 0.00 0.04 0.00 -0.02 -0.01 -0.02 0.00 -0.10 0.01 3 6 0.00 0.21 0.00 0.01 -0.03 0.00 -0.01 0.00 0.01 4 6 0.00 0.17 0.01 0.02 -0.03 0.04 -0.02 0.15 0.00 5 6 0.00 -0.05 0.02 -0.02 0.00 0.06 -0.01 0.20 0.00 6 6 0.00 -0.23 0.02 -0.05 0.03 0.04 -0.01 0.06 0.00 7 6 0.00 -0.18 0.01 -0.05 0.02 0.00 0.00 -0.09 0.01 8 1 -0.01 -0.32 0.01 -0.08 0.04 -0.01 0.01 -0.17 0.01 9 1 0.00 -0.40 0.03 -0.08 0.05 0.06 0.00 0.09 0.00 10 1 0.00 -0.08 0.03 -0.01 0.00 0.09 -0.02 0.33 -0.01 11 1 0.01 0.31 0.01 0.04 -0.05 0.05 -0.02 0.25 0.00 12 1 0.00 0.38 -0.01 0.04 -0.06 -0.02 -0.01 -0.02 0.01 13 1 0.00 0.09 0.00 -0.03 -0.03 -0.05 0.00 -0.07 0.02 14 6 -0.03 0.00 -0.07 -0.03 0.01 -0.01 0.05 -0.07 -0.01 15 6 -0.03 0.04 -0.16 0.09 0.03 -0.13 0.18 -0.07 -0.10 16 1 -0.03 0.05 -0.19 0.08 0.01 -0.30 0.17 -0.13 -0.19 17 1 -0.04 0.01 -0.20 0.03 0.02 -0.09 0.19 -0.07 -0.11 18 1 0.00 0.11 -0.15 0.26 0.06 -0.09 0.26 -0.01 -0.09 19 6 -0.03 -0.02 -0.02 -0.02 0.05 0.19 0.06 0.04 0.06 20 1 -0.03 -0.06 0.04 -0.11 0.02 0.30 -0.03 0.07 0.09 21 1 0.00 0.03 -0.01 0.13 0.11 0.25 0.09 0.08 0.07 22 1 -0.05 -0.05 -0.07 -0.06 0.03 0.20 0.11 0.07 0.06 23 1 -0.06 -0.06 -0.08 -0.16 -0.04 -0.05 0.01 -0.15 -0.02 24 6 0.02 0.00 0.06 -0.05 0.03 -0.11 -0.05 -0.08 0.04 25 6 0.07 0.00 0.13 0.11 -0.10 -0.01 -0.19 0.04 -0.03 26 1 0.08 -0.04 0.18 0.06 -0.05 -0.05 -0.20 0.04 -0.03 27 1 0.11 0.05 0.13 0.28 -0.19 -0.10 -0.32 0.06 0.02 28 1 0.05 -0.02 0.13 0.12 -0.13 0.20 -0.16 0.11 -0.16 29 1 -0.02 -0.05 0.07 -0.22 0.12 -0.02 0.07 -0.11 -0.01 30 1 0.04 0.02 0.06 -0.03 0.09 -0.31 -0.09 -0.16 0.17 4 5 6 A A A Frequencies -- 116.6589 162.3587 198.5188 Red. masses -- 2.3479 3.1808 1.4574 Frc consts -- 0.0188 0.0494 0.0338 IR Inten -- 0.0995 0.0378 0.0427 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 0.03 -0.01 -0.12 -0.02 0.01 -0.04 2 6 0.02 0.07 0.03 0.04 0.00 -0.15 -0.03 0.02 -0.03 3 6 0.00 0.04 0.02 0.14 0.00 -0.10 -0.02 0.02 -0.03 4 6 0.00 -0.05 0.00 0.16 0.00 0.02 -0.02 0.00 0.00 5 6 0.02 -0.09 -0.01 0.07 0.00 0.08 -0.04 -0.02 0.01 6 6 0.04 -0.02 0.00 -0.03 0.00 0.03 -0.05 0.00 0.00 7 6 0.04 0.06 0.02 -0.04 0.00 -0.09 -0.05 0.03 -0.02 8 1 0.05 0.09 0.02 -0.12 0.00 -0.13 -0.07 0.04 -0.03 9 1 0.05 -0.04 -0.01 -0.11 0.01 0.09 -0.07 0.00 0.01 10 1 0.02 -0.16 -0.03 0.08 0.00 0.17 -0.03 -0.05 0.03 11 1 -0.01 -0.09 -0.01 0.24 0.00 0.06 0.00 -0.01 0.01 12 1 -0.01 0.05 0.03 0.22 0.00 -0.16 -0.01 0.03 -0.03 13 1 0.02 0.02 0.05 0.11 -0.01 -0.10 -0.02 0.02 -0.04 14 6 -0.06 -0.02 0.02 -0.06 -0.01 -0.01 0.01 0.02 -0.02 15 6 -0.04 0.05 -0.11 -0.07 -0.05 0.06 0.07 -0.04 0.05 16 1 -0.05 0.07 -0.21 -0.09 0.03 -0.02 0.06 -0.02 -0.06 17 1 -0.10 0.00 -0.15 -0.17 -0.03 0.19 0.02 0.01 0.19 18 1 0.05 0.12 -0.09 0.02 -0.17 0.08 0.19 -0.15 0.08 19 6 -0.05 -0.06 0.14 -0.05 -0.08 0.10 0.01 0.07 -0.01 20 1 -0.07 -0.04 0.13 -0.07 -0.02 0.04 -0.01 0.11 -0.04 21 1 0.03 -0.12 0.16 0.04 -0.22 0.12 0.01 0.03 -0.01 22 1 -0.10 -0.05 0.22 -0.11 -0.05 0.26 0.03 0.10 0.04 23 1 -0.14 -0.08 0.00 -0.13 0.08 -0.03 0.01 0.06 -0.01 24 6 0.11 -0.01 0.04 -0.05 -0.02 -0.01 0.05 -0.05 0.02 25 6 -0.08 0.03 -0.16 -0.09 0.16 0.10 0.05 -0.05 0.02 26 1 0.09 -0.02 -0.18 -0.16 0.11 0.24 0.40 -0.31 0.25 27 1 -0.31 0.12 -0.05 -0.08 0.27 0.13 -0.09 0.38 0.20 28 1 -0.15 0.00 -0.43 -0.05 0.23 0.03 -0.16 -0.23 -0.38 29 1 0.33 -0.07 -0.05 -0.06 -0.09 -0.03 0.09 -0.15 -0.01 30 1 0.13 -0.03 0.27 -0.10 -0.09 0.05 0.09 -0.02 0.13 7 8 9 A A A Frequencies -- 232.0829 258.4115 283.0957 Red. masses -- 1.2067 1.6591 1.5070 Frc consts -- 0.0383 0.0653 0.0712 IR Inten -- 0.0370 0.3403 0.0145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.01 0.01 2 6 -0.01 0.04 0.01 -0.01 0.05 -0.05 0.02 -0.02 -0.03 3 6 -0.01 0.05 0.01 0.00 0.09 -0.04 0.05 -0.03 -0.02 4 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.06 -0.01 0.00 5 6 -0.01 -0.04 0.00 -0.01 -0.07 0.02 0.05 0.03 0.01 6 6 0.00 0.00 0.00 -0.04 0.02 0.00 0.03 -0.01 -0.01 7 6 0.00 0.05 0.01 -0.04 0.09 -0.03 0.02 -0.03 -0.03 8 1 0.00 0.07 0.01 -0.07 0.13 -0.04 0.02 -0.05 -0.03 9 1 0.00 -0.01 0.00 -0.06 0.00 0.02 0.00 0.00 0.01 10 1 -0.01 -0.10 -0.01 -0.01 -0.17 0.04 0.05 0.06 0.02 11 1 -0.02 -0.01 0.00 0.04 0.00 0.01 0.07 0.00 0.01 12 1 -0.02 0.07 0.01 0.02 0.13 -0.05 0.08 -0.04 -0.04 13 1 -0.01 0.00 0.00 0.03 -0.03 0.00 0.04 -0.01 0.02 14 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.00 -0.04 0.00 0.02 15 6 0.04 -0.05 0.02 0.05 -0.07 0.02 -0.07 0.03 0.01 16 1 -0.01 0.14 -0.38 0.10 -0.31 0.35 -0.07 0.06 0.03 17 1 -0.27 -0.05 0.37 0.38 -0.02 -0.23 -0.10 0.01 0.00 18 1 0.46 -0.30 0.11 -0.30 0.10 -0.06 -0.09 0.03 0.01 19 6 -0.01 0.00 -0.04 -0.01 0.07 0.02 -0.05 0.11 0.00 20 1 0.00 -0.07 0.06 -0.08 0.10 0.02 -0.10 -0.14 0.40 21 1 -0.05 0.14 -0.04 0.00 0.10 0.02 -0.08 0.65 0.04 22 1 0.01 -0.05 -0.18 0.06 0.10 0.02 0.03 -0.06 -0.47 23 1 0.00 -0.02 -0.01 -0.01 -0.04 0.00 -0.03 -0.01 0.03 24 6 0.03 -0.02 0.01 0.05 -0.08 0.04 -0.01 -0.02 0.03 25 6 -0.01 0.02 0.00 -0.01 -0.03 0.01 -0.03 -0.06 -0.02 26 1 -0.21 0.15 -0.11 -0.22 0.12 -0.12 0.05 -0.08 -0.04 27 1 0.03 -0.20 -0.08 0.02 -0.28 -0.07 -0.08 -0.05 0.01 28 1 0.11 0.14 0.18 0.13 0.11 0.19 -0.07 -0.11 -0.07 29 1 0.06 -0.04 0.00 0.12 -0.14 0.00 0.02 -0.03 0.02 30 1 0.03 -0.03 0.06 0.07 -0.08 0.14 0.00 -0.02 0.06 10 11 12 A A A Frequencies -- 310.3629 318.4640 332.6105 Red. masses -- 2.5039 1.9019 2.5526 Frc consts -- 0.1421 0.1136 0.1664 IR Inten -- 0.3441 0.0096 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 0.02 -0.03 -0.03 0.04 0.03 0.02 2 6 0.02 0.03 0.03 -0.01 0.00 0.04 -0.02 0.00 -0.08 3 6 0.03 0.13 0.03 -0.05 0.00 0.03 -0.02 0.01 -0.08 4 6 0.03 0.04 0.01 -0.06 0.00 0.00 -0.02 0.00 -0.01 5 6 0.06 -0.11 -0.01 -0.05 -0.01 -0.01 -0.08 -0.01 0.03 6 6 0.06 0.04 -0.01 -0.01 0.00 0.01 -0.11 0.00 0.01 7 6 0.06 0.13 0.01 -0.01 0.00 0.04 -0.09 0.01 -0.05 8 1 0.08 0.20 0.02 0.00 0.01 0.05 -0.16 0.01 -0.08 9 1 0.07 0.04 -0.01 0.02 0.00 -0.01 -0.13 0.01 0.03 10 1 0.07 -0.27 -0.02 -0.05 -0.02 -0.03 -0.07 -0.03 0.07 11 1 0.01 0.05 0.00 -0.07 0.00 -0.01 0.04 0.01 0.01 12 1 0.03 0.21 0.03 -0.08 0.00 0.05 0.00 0.03 -0.09 13 1 -0.01 -0.06 0.02 -0.04 -0.09 -0.05 0.09 0.06 0.03 14 6 0.02 -0.05 0.02 0.00 -0.05 -0.01 0.12 0.05 0.03 15 6 0.04 -0.05 -0.01 0.01 -0.08 0.01 0.04 0.11 0.03 16 1 0.04 -0.10 0.01 0.02 -0.16 0.15 0.04 0.17 0.07 17 1 0.09 -0.04 -0.05 0.13 -0.05 -0.07 0.00 0.06 -0.03 18 1 0.02 -0.01 -0.02 -0.14 -0.04 -0.03 -0.01 0.14 0.02 19 6 0.02 -0.07 -0.02 0.01 -0.05 0.04 0.16 -0.16 0.03 20 1 0.05 -0.14 0.06 -0.01 -0.26 0.37 0.33 -0.42 0.28 21 1 -0.01 0.04 -0.02 0.05 0.35 0.09 0.19 0.07 0.06 22 1 0.01 -0.12 -0.15 -0.01 -0.20 -0.31 -0.05 -0.37 -0.25 23 1 0.04 -0.08 0.02 -0.02 -0.05 -0.02 0.15 0.06 0.04 24 6 -0.19 0.04 -0.05 0.06 0.02 -0.11 -0.01 0.02 0.07 25 6 -0.10 -0.06 0.01 0.07 0.17 0.00 -0.04 -0.04 -0.02 26 1 0.13 -0.21 0.12 0.04 0.07 0.22 0.00 0.00 -0.13 27 1 -0.10 0.16 0.08 0.10 0.40 0.05 -0.08 -0.14 -0.03 28 1 -0.25 -0.23 -0.13 0.09 0.22 -0.11 -0.06 -0.08 0.01 29 1 -0.36 0.19 0.05 0.04 0.04 -0.10 0.06 0.00 0.04 30 1 -0.25 0.02 -0.30 0.04 -0.01 -0.12 0.00 0.02 0.12 13 14 15 A A A Frequencies -- 399.5556 416.2997 417.1142 Red. masses -- 2.4208 2.3238 2.9314 Frc consts -- 0.2277 0.2373 0.3005 IR Inten -- 0.2401 0.0276 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.08 0.04 -0.12 0.10 0.01 -0.04 0.02 2 6 -0.01 0.05 -0.04 0.00 -0.05 -0.05 0.00 -0.01 -0.01 3 6 0.02 -0.03 -0.03 0.00 -0.02 -0.06 -0.01 0.21 -0.01 4 6 0.03 -0.04 0.00 0.00 0.06 -0.01 0.00 -0.20 0.00 5 6 0.02 0.06 0.01 -0.03 -0.04 0.02 -0.01 -0.01 0.00 6 6 -0.01 -0.02 0.00 -0.04 -0.02 0.01 -0.01 0.21 0.00 7 6 -0.01 -0.04 -0.04 -0.04 0.06 -0.04 0.00 -0.20 0.00 8 1 -0.02 -0.09 -0.05 -0.08 0.12 -0.06 0.00 -0.43 0.00 9 1 -0.04 -0.03 0.02 -0.07 -0.05 0.03 -0.02 0.45 0.00 10 1 0.02 0.12 0.03 -0.02 -0.09 0.05 -0.01 -0.01 0.01 11 1 0.05 -0.08 0.01 0.04 0.13 0.01 0.02 -0.42 0.01 12 1 0.05 -0.06 -0.05 0.02 -0.05 -0.07 -0.01 0.45 -0.02 13 1 0.07 0.05 0.09 0.14 -0.29 0.11 0.03 -0.08 0.02 14 6 -0.11 0.01 0.09 0.01 -0.08 0.21 0.01 -0.02 0.05 15 6 0.15 -0.06 0.01 -0.02 0.09 -0.04 -0.01 0.03 -0.01 16 1 0.17 -0.40 -0.07 -0.05 0.20 -0.22 -0.02 0.08 -0.06 17 1 0.41 0.05 -0.03 -0.18 -0.07 -0.20 -0.07 -0.02 -0.05 18 1 0.23 0.08 0.03 0.13 0.33 0.00 0.02 0.08 0.00 19 6 -0.15 -0.09 -0.07 -0.01 0.04 -0.04 0.01 0.02 -0.01 20 1 0.05 -0.17 -0.10 0.02 0.16 -0.23 0.00 0.05 -0.06 21 1 -0.34 -0.06 -0.13 -0.28 -0.01 -0.13 -0.05 0.00 -0.03 22 1 -0.17 -0.16 -0.22 0.20 0.13 -0.05 0.06 0.04 0.00 23 1 -0.11 -0.04 0.09 0.06 -0.15 0.21 0.02 -0.03 0.05 24 6 0.01 0.12 0.05 0.03 -0.03 -0.05 0.00 -0.02 -0.02 25 6 0.03 0.02 -0.02 0.05 0.05 0.00 0.01 0.01 0.00 26 1 0.12 0.03 -0.09 0.01 0.00 0.12 -0.01 0.00 0.05 27 1 0.01 -0.01 -0.03 0.07 0.17 0.03 0.02 0.05 0.01 28 1 -0.03 -0.05 -0.02 0.07 0.10 -0.05 0.02 0.03 -0.01 29 1 0.02 0.17 0.06 -0.01 0.08 -0.02 -0.01 0.01 -0.01 30 1 0.02 0.14 0.01 0.00 -0.05 -0.14 0.00 -0.02 -0.04 16 17 18 A A A Frequencies -- 479.8104 552.0136 631.8034 Red. masses -- 2.6195 3.1295 5.1036 Frc consts -- 0.3553 0.5619 1.2003 IR Inten -- 0.2696 7.9761 1.8032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.12 0.00 -0.04 -0.02 0.24 0.00 -0.12 2 6 -0.02 -0.04 0.04 -0.01 0.28 0.00 0.25 0.01 -0.03 3 6 0.01 0.00 0.06 0.00 0.05 0.01 -0.06 0.00 -0.17 4 6 0.00 0.02 0.01 0.00 -0.14 0.00 -0.10 0.00 -0.09 5 6 0.05 -0.02 -0.02 -0.01 0.20 -0.01 -0.26 -0.01 0.04 6 6 0.04 0.01 -0.02 0.01 -0.15 0.00 0.09 0.01 0.23 7 6 0.03 0.01 0.03 0.00 0.06 0.01 0.11 0.01 0.15 8 1 0.08 0.04 0.05 0.02 -0.23 0.01 -0.11 0.00 0.05 9 1 0.05 0.04 -0.03 0.02 -0.51 0.00 0.29 0.01 0.09 10 1 0.05 -0.04 -0.04 -0.01 0.23 -0.01 -0.27 -0.01 -0.08 11 1 -0.05 0.05 -0.01 0.01 -0.50 0.01 0.13 0.00 0.01 12 1 0.00 0.03 0.07 0.00 -0.25 0.02 -0.24 -0.01 -0.05 13 1 -0.13 -0.13 -0.14 0.01 -0.13 -0.02 0.29 0.02 -0.10 14 6 -0.05 0.14 0.05 0.03 -0.04 0.05 -0.03 0.03 -0.01 15 6 0.09 0.17 0.04 0.01 0.00 0.00 0.01 0.03 0.01 16 1 0.10 0.02 -0.03 0.00 0.07 -0.01 0.02 -0.06 -0.01 17 1 0.19 0.18 -0.03 -0.04 -0.06 -0.08 0.09 0.08 0.03 18 1 0.14 0.30 0.06 0.00 0.08 0.00 0.04 0.03 0.01 19 6 -0.07 -0.05 -0.01 0.06 0.00 0.00 -0.11 0.01 -0.01 20 1 0.17 -0.18 -0.01 0.06 0.01 -0.02 -0.11 0.03 -0.03 21 1 -0.16 -0.07 -0.04 0.02 0.00 -0.01 -0.19 0.04 -0.03 22 1 -0.24 -0.17 -0.13 0.10 0.01 -0.01 -0.05 0.02 -0.06 23 1 -0.09 0.25 0.05 0.06 -0.04 0.05 -0.15 0.15 -0.04 24 6 0.00 -0.17 -0.10 -0.04 -0.08 -0.07 -0.01 -0.03 0.01 25 6 -0.03 -0.02 0.03 -0.05 -0.03 0.02 -0.06 -0.05 0.03 26 1 -0.20 -0.03 0.17 -0.11 -0.05 0.10 0.00 -0.03 -0.06 27 1 0.04 0.04 0.02 -0.03 0.03 0.03 -0.15 -0.10 0.04 28 1 0.08 0.11 0.06 -0.01 0.02 0.01 -0.09 -0.08 -0.03 29 1 0.08 -0.36 -0.17 -0.10 -0.06 -0.03 -0.17 0.03 0.08 30 1 0.05 -0.16 0.11 -0.05 -0.09 -0.12 -0.11 -0.12 -0.17 19 20 21 A A A Frequencies -- 635.6350 717.0005 765.3636 Red. masses -- 6.2253 1.7358 1.4378 Frc consts -- 1.4819 0.5258 0.4962 IR Inten -- 0.2498 25.8079 2.1608 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.03 0.00 0.00 0.00 0.04 -0.04 0.07 2 6 0.09 0.01 0.13 0.00 0.11 0.00 -0.01 -0.05 0.00 3 6 0.24 0.01 0.14 0.00 -0.07 0.00 0.00 0.02 0.01 4 6 0.21 0.00 -0.30 0.00 0.14 0.00 0.00 -0.01 0.02 5 6 -0.09 -0.01 -0.13 0.00 -0.07 0.00 0.02 0.03 0.00 6 6 -0.25 -0.01 -0.16 0.00 0.14 0.00 -0.02 -0.01 -0.03 7 6 -0.19 0.00 0.28 0.00 -0.07 0.00 -0.02 0.02 -0.03 8 1 -0.11 0.00 0.31 0.02 -0.52 0.01 0.00 -0.02 -0.02 9 1 -0.05 -0.01 -0.29 0.01 -0.22 0.00 -0.06 -0.11 0.00 10 1 -0.06 0.00 0.27 0.02 -0.57 0.01 0.02 -0.09 0.02 11 1 0.13 0.00 -0.34 0.01 -0.21 0.00 -0.02 -0.11 0.01 12 1 0.05 0.01 0.27 0.01 -0.50 0.01 0.02 -0.01 0.00 13 1 0.06 0.00 -0.03 0.01 0.00 0.00 0.03 0.05 0.07 14 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.04 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.01 16 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.03 0.03 0.07 17 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.06 0.12 0.11 18 1 0.02 0.04 0.01 0.00 0.00 0.00 -0.01 -0.07 0.00 19 6 -0.03 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 -0.01 20 1 -0.04 0.02 -0.02 0.00 0.00 0.00 -0.08 -0.03 0.05 21 1 -0.09 0.02 -0.02 0.01 0.00 0.00 0.07 -0.02 0.03 22 1 0.02 0.02 -0.03 0.00 0.00 0.00 -0.16 -0.03 0.04 23 1 -0.04 0.02 0.01 0.01 -0.01 0.00 0.03 -0.01 -0.06 24 6 0.00 0.02 0.02 0.00 0.00 0.00 0.07 -0.07 0.04 25 6 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 26 1 0.03 0.00 -0.05 -0.01 0.00 0.00 -0.13 0.07 -0.04 27 1 -0.06 -0.05 0.02 -0.02 0.00 0.01 -0.33 -0.02 0.14 28 1 -0.04 -0.04 -0.01 0.00 0.00 -0.01 0.15 0.24 -0.30 29 1 -0.05 0.03 0.05 -0.02 0.00 0.01 -0.34 0.23 0.26 30 1 -0.03 -0.01 -0.04 0.00 0.00 -0.02 0.03 -0.01 -0.51 22 23 24 A A A Frequencies -- 774.9463 821.3260 858.8931 Red. masses -- 1.8529 2.6400 1.2498 Frc consts -- 0.6556 1.0493 0.5432 IR Inten -- 25.6367 0.4998 0.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.15 -0.02 0.22 0.00 0.00 0.00 2 6 -0.01 0.20 0.00 0.00 0.03 0.00 0.00 0.00 0.00 3 6 0.00 -0.09 0.01 0.03 0.00 -0.12 0.00 0.07 0.00 4 6 0.00 0.01 0.01 0.08 0.00 -0.12 0.00 0.07 0.00 5 6 0.01 -0.12 0.00 -0.07 -0.02 0.02 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.05 0.00 0.09 0.00 -0.07 0.00 7 6 0.00 -0.08 -0.01 0.03 -0.01 0.04 0.00 -0.08 0.00 8 1 0.00 0.06 -0.01 -0.01 0.00 0.03 -0.02 0.51 -0.01 9 1 -0.03 0.50 -0.01 0.13 0.07 0.03 -0.02 0.48 -0.01 10 1 -0.01 0.49 -0.01 -0.07 0.07 0.06 0.00 -0.01 0.00 11 1 -0.03 0.49 0.00 0.24 0.05 -0.05 0.01 -0.49 0.01 12 1 0.00 0.06 0.01 0.03 -0.04 -0.12 0.01 -0.50 0.01 13 1 0.02 0.02 0.00 -0.20 -0.04 0.21 0.01 -0.01 0.00 14 6 0.00 -0.01 0.02 -0.01 0.03 -0.07 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 16 1 0.00 -0.01 -0.02 0.02 0.00 0.09 0.00 0.00 -0.01 17 1 0.00 -0.03 -0.03 0.05 0.14 0.17 0.00 0.00 0.00 18 1 0.01 0.02 0.00 -0.04 -0.18 -0.02 0.00 0.01 0.00 19 6 0.03 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 20 1 0.03 0.00 -0.01 -0.01 -0.07 0.10 -0.01 0.00 0.00 21 1 0.00 0.00 -0.01 0.26 -0.07 0.06 0.00 0.00 0.00 22 1 0.05 0.00 -0.01 -0.26 -0.04 0.12 0.00 0.00 0.00 23 1 0.00 0.00 0.02 0.18 -0.22 -0.03 0.02 0.00 0.00 24 6 0.02 -0.05 -0.02 -0.02 -0.05 -0.06 0.00 0.00 0.00 25 6 -0.02 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 26 1 -0.12 0.00 0.03 -0.19 -0.11 0.28 0.00 0.00 0.00 27 1 -0.16 -0.01 0.07 0.22 0.20 -0.06 -0.01 0.00 0.00 28 1 0.06 0.11 -0.11 0.10 0.10 0.09 0.00 0.00 0.00 29 1 -0.18 0.05 0.08 0.17 0.05 -0.11 -0.01 0.00 0.00 30 1 0.02 0.00 -0.24 0.05 0.02 0.06 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 861.4521 908.2508 925.5069 Red. masses -- 2.0515 1.9058 1.6953 Frc consts -- 0.8970 0.9262 0.8555 IR Inten -- 0.9092 0.7237 2.4891 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.09 0.04 0.12 0.09 0.08 -0.06 0.00 -0.04 2 6 0.02 0.05 0.00 0.03 0.01 0.00 -0.02 0.08 0.00 3 6 -0.01 0.01 0.05 0.00 -0.06 0.03 0.01 -0.08 -0.01 4 6 -0.03 0.00 0.06 -0.02 0.00 0.04 0.01 0.00 -0.02 5 6 0.03 -0.04 0.00 0.01 0.07 0.00 -0.01 0.08 0.00 6 6 -0.05 -0.01 -0.06 -0.05 0.01 -0.05 0.02 0.01 0.02 7 6 -0.02 0.01 -0.04 -0.01 -0.06 -0.03 0.01 -0.09 0.01 8 1 -0.01 -0.12 -0.03 -0.02 0.35 -0.04 -0.01 0.48 0.00 9 1 -0.11 0.09 -0.02 -0.09 -0.07 -0.01 0.04 -0.03 0.01 10 1 0.02 0.20 0.00 0.03 -0.41 0.02 0.01 -0.50 0.00 11 1 -0.11 0.08 0.03 -0.07 -0.04 0.03 0.03 0.04 -0.01 12 1 0.00 -0.11 0.05 -0.02 0.34 0.03 0.00 0.43 -0.03 13 1 0.19 -0.11 0.05 0.17 0.08 0.09 -0.10 0.01 -0.04 14 6 0.06 -0.04 -0.09 -0.02 0.06 0.02 0.05 -0.10 -0.02 15 6 0.06 0.10 0.02 -0.04 -0.04 -0.05 0.06 0.05 0.05 16 1 0.07 0.21 0.20 -0.03 -0.18 -0.03 0.05 0.25 0.09 17 1 0.03 0.15 0.17 0.07 0.08 0.09 -0.07 -0.06 -0.05 18 1 -0.06 -0.12 -0.01 -0.02 -0.17 -0.04 -0.01 0.13 0.04 19 6 -0.13 -0.01 -0.03 0.03 0.02 0.01 -0.06 -0.04 -0.02 20 1 -0.32 0.01 0.08 0.15 0.00 -0.05 -0.29 0.04 0.05 21 1 0.05 0.01 0.04 -0.07 -0.02 -0.02 0.04 0.06 0.03 22 1 -0.15 0.03 0.08 0.03 0.00 -0.04 0.07 0.04 0.05 23 1 0.11 -0.17 -0.08 -0.09 -0.01 -0.01 0.09 -0.07 -0.01 24 6 -0.02 0.02 -0.02 0.03 -0.03 -0.09 -0.01 0.01 0.02 25 6 -0.04 0.02 -0.01 -0.08 -0.07 0.00 0.02 0.02 0.00 26 1 0.13 -0.08 0.05 -0.25 -0.18 0.31 0.07 0.06 -0.10 27 1 0.27 0.05 -0.12 0.14 0.13 -0.02 -0.06 -0.05 0.01 28 1 -0.16 -0.21 0.24 0.00 0.02 0.14 0.00 0.00 -0.05 29 1 0.24 0.08 -0.10 0.18 0.12 -0.11 -0.07 -0.06 0.03 30 1 -0.14 -0.17 0.17 0.03 -0.04 -0.06 0.01 0.04 0.02 28 29 30 A A A Frequencies -- 941.9879 961.7459 964.8945 Red. masses -- 1.1851 1.7517 1.3702 Frc consts -- 0.6196 0.9546 0.7516 IR Inten -- 1.9377 1.7057 0.0299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.02 0.14 -0.01 0.00 -0.03 0.00 2 6 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.10 0.00 4 6 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.08 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 6 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 -0.09 0.00 7 6 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.07 0.00 8 1 0.00 -0.02 0.00 0.01 -0.27 0.00 0.01 -0.41 0.01 9 1 0.01 0.02 0.00 0.00 0.07 0.00 -0.01 0.52 -0.01 10 1 0.00 0.01 0.00 0.00 0.18 0.00 0.00 -0.09 0.00 11 1 0.01 -0.03 0.00 0.02 -0.21 0.00 0.01 -0.46 0.01 12 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.52 -0.01 13 1 -0.04 0.02 -0.01 -0.09 0.28 -0.02 0.02 -0.04 0.00 14 6 0.04 0.00 0.01 0.04 -0.10 -0.01 -0.01 0.02 0.00 15 6 0.07 0.00 -0.05 0.04 0.04 0.04 -0.01 -0.01 -0.01 16 1 0.07 0.35 0.32 0.03 0.10 0.04 -0.01 -0.03 -0.01 17 1 -0.17 -0.05 0.10 0.00 -0.01 -0.02 0.01 0.01 0.00 18 1 -0.27 -0.32 -0.13 0.03 0.10 0.04 0.01 -0.01 0.00 19 6 -0.03 0.02 0.07 -0.03 -0.09 0.01 0.01 0.02 -0.01 20 1 0.33 -0.01 -0.16 -0.39 0.12 -0.03 0.06 -0.02 0.01 21 1 -0.45 -0.07 -0.08 -0.12 0.16 0.00 0.05 -0.03 0.00 22 1 -0.01 -0.07 -0.16 0.42 0.10 -0.01 -0.07 -0.02 0.01 23 1 -0.28 -0.21 -0.09 -0.02 -0.03 -0.02 0.00 0.02 0.00 24 6 -0.01 0.00 0.00 0.03 0.01 -0.05 -0.01 0.00 0.01 25 6 0.01 0.00 0.00 -0.05 -0.08 0.01 0.01 0.02 0.00 26 1 -0.01 0.01 -0.01 -0.30 -0.11 0.24 0.07 0.02 -0.05 27 1 -0.03 -0.01 0.01 -0.03 0.10 0.05 0.01 -0.02 -0.01 28 1 0.03 0.03 -0.04 0.11 0.14 -0.01 -0.02 -0.03 0.01 29 1 -0.03 -0.04 0.00 0.07 0.03 -0.06 -0.01 0.00 0.01 30 1 0.02 0.04 0.00 0.16 0.17 -0.03 -0.04 -0.04 0.00 31 32 33 A A A Frequencies -- 978.3157 992.0033 1017.4193 Red. masses -- 1.5232 1.2427 6.1735 Frc consts -- 0.8590 0.7205 3.7651 IR Inten -- 0.2641 0.0573 0.4663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.21 0.02 0.35 4 6 0.00 0.00 -0.01 0.00 0.08 0.00 0.03 0.00 -0.08 5 6 0.00 0.00 0.00 0.00 -0.08 0.00 -0.36 -0.01 0.03 6 6 0.01 0.00 0.01 0.00 0.07 0.00 0.03 0.00 0.08 7 6 0.00 -0.01 0.00 0.00 -0.04 0.00 0.16 0.00 -0.37 8 1 0.00 0.03 0.01 -0.01 0.28 0.00 0.09 0.00 -0.41 9 1 0.01 0.01 0.00 0.02 -0.50 0.00 -0.02 0.00 0.10 10 1 0.00 -0.03 0.00 -0.02 0.53 -0.01 -0.37 -0.01 0.02 11 1 0.01 0.02 -0.01 0.01 -0.52 0.01 -0.04 0.01 -0.09 12 1 0.00 0.00 0.00 -0.01 0.32 -0.01 0.13 -0.01 0.41 13 1 0.00 -0.08 0.00 0.01 -0.03 0.00 0.06 -0.01 0.02 14 6 -0.10 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.26 0.05 0.00 0.00 0.00 0.00 0.01 0.01 17 1 0.26 0.44 0.34 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.06 -0.21 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 19 6 0.10 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 0.11 -0.10 0.02 -0.01 0.01 -0.01 0.00 0.00 21 1 -0.09 0.11 -0.03 0.02 -0.01 0.00 0.01 0.00 0.00 22 1 0.48 0.07 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 23 1 -0.28 -0.20 -0.08 0.00 0.00 0.00 0.01 -0.03 0.00 24 6 -0.03 -0.02 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 25 6 0.03 0.03 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 26 1 0.12 0.05 -0.10 0.03 0.01 -0.02 -0.01 0.00 0.00 27 1 0.01 -0.03 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.01 28 1 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.02 0.02 -0.02 29 1 -0.05 -0.07 0.02 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 30 1 -0.06 -0.06 0.03 -0.02 -0.02 0.00 0.02 0.03 0.01 34 35 36 A A A Frequencies -- 1047.8013 1058.2437 1074.5930 Red. masses -- 2.1848 2.1896 1.7309 Frc consts -- 1.4133 1.4447 1.1777 IR Inten -- 0.4057 3.5482 0.4149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.05 -0.02 0.02 0.00 0.04 0.12 0.04 2 6 -0.02 -0.01 0.00 0.04 0.00 0.00 0.04 -0.01 -0.01 3 6 0.00 0.00 0.01 0.05 0.00 -0.05 -0.02 0.00 0.02 4 6 0.00 0.00 -0.02 -0.02 0.00 0.19 -0.01 0.00 -0.03 5 6 0.01 0.00 -0.01 -0.15 0.00 0.01 0.05 0.00 0.00 6 6 0.02 0.00 0.03 -0.04 0.00 -0.18 -0.01 0.00 0.03 7 6 -0.01 0.00 0.00 0.06 0.00 0.05 -0.01 0.01 -0.01 8 1 -0.06 0.00 -0.02 0.33 0.00 0.17 -0.10 -0.04 -0.05 9 1 0.01 0.00 0.04 0.25 0.01 -0.39 -0.12 0.00 0.10 10 1 0.01 0.01 -0.04 -0.16 -0.01 0.00 0.05 0.00 0.01 11 1 -0.04 -0.02 -0.04 0.30 0.02 0.35 -0.13 -0.01 -0.08 12 1 0.00 0.02 0.00 0.32 0.00 -0.23 -0.12 0.00 0.09 13 1 -0.02 -0.48 -0.06 -0.01 -0.10 0.00 0.15 -0.14 0.05 14 6 -0.02 -0.01 0.03 0.01 -0.01 0.02 0.07 0.02 0.07 15 6 -0.01 0.03 -0.03 0.00 0.00 -0.01 -0.02 -0.01 -0.06 16 1 0.01 -0.05 0.07 0.00 -0.02 0.02 -0.01 -0.12 0.03 17 1 0.05 0.14 0.14 0.01 0.04 0.05 0.05 0.10 0.11 18 1 -0.03 -0.16 -0.04 -0.01 -0.07 -0.02 -0.02 -0.23 -0.06 19 6 0.01 0.02 -0.03 -0.01 0.00 -0.01 -0.05 -0.01 -0.02 20 1 0.01 -0.04 0.05 -0.03 -0.01 0.03 -0.16 -0.01 0.07 21 1 0.16 -0.04 0.02 0.06 -0.01 0.01 0.09 0.02 0.03 22 1 -0.13 -0.01 0.06 -0.05 0.00 0.03 -0.09 0.02 0.08 23 1 0.09 -0.24 0.04 0.08 -0.12 0.04 0.27 -0.20 0.11 24 6 0.14 0.17 -0.10 -0.03 0.01 -0.02 -0.11 -0.05 -0.06 25 6 -0.09 -0.06 0.15 0.02 0.00 0.02 0.08 0.01 0.01 26 1 -0.06 0.03 -0.06 -0.01 0.05 -0.06 0.02 0.12 -0.16 27 1 -0.37 -0.22 0.21 -0.11 -0.05 0.05 -0.19 -0.10 0.07 28 1 -0.14 -0.08 -0.02 0.04 0.05 -0.09 0.10 0.09 -0.21 29 1 0.13 0.01 -0.13 -0.06 -0.18 -0.05 -0.21 -0.52 -0.12 30 1 0.26 0.29 -0.02 0.06 0.09 0.08 0.03 0.07 0.20 37 38 39 A A A Frequencies -- 1098.5384 1124.2385 1146.4051 Red. masses -- 1.6927 1.7096 2.2004 Frc consts -- 1.2035 1.2731 1.7038 IR Inten -- 2.1571 5.6248 0.7925 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.05 0.00 0.08 0.07 0.00 -0.13 0.00 2 6 -0.01 0.00 0.07 -0.06 -0.02 -0.01 -0.06 0.04 0.01 3 6 -0.08 0.00 -0.05 0.07 0.01 0.00 0.01 -0.01 -0.01 4 6 0.05 0.00 -0.06 -0.01 0.00 0.02 0.01 0.00 -0.01 5 6 0.00 0.00 0.08 -0.02 0.00 -0.05 -0.01 0.00 -0.01 6 6 -0.05 0.00 -0.05 0.05 0.00 0.04 0.03 0.00 0.01 7 6 0.08 0.00 -0.06 -0.07 0.00 0.02 -0.02 -0.01 0.00 8 1 0.35 0.01 0.06 -0.26 -0.03 -0.06 -0.03 0.04 0.00 9 1 -0.22 -0.01 0.06 0.22 0.00 -0.07 0.08 0.01 -0.03 10 1 0.03 0.01 0.46 -0.04 0.00 -0.34 -0.02 0.00 -0.07 11 1 0.26 0.01 0.04 -0.09 0.00 -0.01 0.04 0.01 0.01 12 1 -0.29 -0.01 0.09 0.35 -0.02 -0.18 0.12 0.04 -0.09 13 1 -0.26 0.04 -0.01 -0.11 0.12 0.04 -0.15 -0.11 -0.03 14 6 0.03 0.03 -0.02 0.02 0.02 0.01 0.18 0.14 -0.01 15 6 -0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.07 16 1 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.05 -0.28 -0.10 17 1 -0.01 -0.04 -0.04 -0.02 -0.03 -0.02 0.12 0.11 0.03 18 1 0.01 0.03 0.00 -0.01 -0.01 -0.01 0.04 -0.18 -0.05 19 6 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.08 -0.07 0.07 20 1 -0.05 0.04 -0.03 -0.06 0.02 -0.01 -0.22 0.12 -0.10 21 1 -0.12 0.04 -0.01 -0.07 0.03 0.00 -0.41 0.14 -0.02 22 1 0.11 0.02 -0.03 0.09 0.02 -0.01 0.26 0.03 -0.07 23 1 -0.01 0.13 -0.02 0.07 0.01 0.02 0.26 0.43 0.03 24 6 0.05 -0.03 -0.07 0.07 -0.09 -0.08 -0.01 0.05 0.04 25 6 -0.03 0.04 0.06 -0.04 0.07 0.06 0.01 -0.03 -0.01 26 1 0.23 0.08 -0.19 0.30 0.08 -0.20 -0.09 -0.02 0.06 27 1 -0.08 -0.19 0.02 -0.01 -0.20 -0.03 -0.01 0.05 0.02 28 1 -0.21 -0.20 0.05 -0.27 -0.27 0.11 0.09 0.09 -0.04 29 1 -0.04 -0.06 -0.05 -0.04 0.03 -0.01 0.08 0.08 0.01 30 1 -0.06 -0.17 -0.08 -0.12 -0.29 -0.18 0.05 0.12 0.09 40 41 42 A A A Frequencies -- 1184.6030 1192.0257 1203.7325 Red. masses -- 1.9919 1.1000 1.7718 Frc consts -- 1.6469 0.9209 1.5126 IR Inten -- 0.8712 0.1086 8.3311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.12 0.01 0.00 0.00 0.01 -0.04 0.07 2 6 -0.11 -0.02 -0.02 -0.01 0.00 0.00 0.03 0.00 0.00 3 6 -0.04 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 4 6 0.04 0.00 -0.03 -0.04 0.00 -0.02 -0.01 0.00 0.01 5 6 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.00 6 6 0.03 0.00 0.01 0.04 0.00 -0.02 0.00 0.00 -0.01 7 6 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 8 1 0.24 0.00 0.13 -0.15 -0.01 -0.08 -0.13 0.00 -0.06 9 1 0.13 0.00 -0.06 0.42 0.01 -0.28 0.05 0.00 -0.04 10 1 0.00 0.00 0.16 0.05 0.01 0.67 0.00 0.00 -0.02 11 1 0.14 0.00 0.02 -0.44 -0.02 -0.20 -0.01 0.00 0.01 12 1 -0.07 -0.01 0.02 0.14 0.00 -0.10 -0.05 0.00 0.04 13 1 0.26 -0.08 -0.06 0.01 0.01 0.00 0.07 -0.22 0.08 14 6 0.00 0.04 0.15 0.00 -0.01 -0.01 -0.12 0.14 0.01 15 6 0.02 0.00 -0.09 0.00 0.00 0.00 0.09 -0.06 -0.02 16 1 0.04 0.02 0.17 0.00 -0.01 -0.01 0.07 0.34 0.13 17 1 -0.06 0.06 0.14 0.01 0.00 0.00 -0.24 -0.24 -0.08 18 1 -0.15 -0.34 -0.13 0.01 0.02 0.01 -0.24 -0.05 -0.10 19 6 -0.01 -0.03 -0.06 0.00 0.00 0.00 0.04 -0.09 -0.05 20 1 -0.22 -0.02 0.09 0.02 0.00 0.00 -0.31 0.07 0.01 21 1 0.23 0.05 0.03 -0.01 -0.01 0.00 0.21 0.18 0.03 22 1 0.02 0.06 0.13 -0.01 0.00 -0.01 0.30 0.09 0.08 23 1 0.17 -0.08 0.18 0.00 -0.01 -0.01 -0.27 0.34 -0.02 24 6 0.06 -0.05 0.08 0.00 0.00 0.00 -0.02 0.02 -0.02 25 6 -0.04 0.02 -0.05 0.00 0.00 0.00 0.02 -0.01 0.01 26 1 0.04 -0.09 0.10 -0.01 0.00 0.00 -0.02 0.03 -0.03 27 1 0.22 0.10 -0.13 -0.01 0.00 0.00 -0.09 -0.03 0.05 28 1 -0.05 -0.06 0.17 0.01 0.01 -0.01 0.03 0.03 -0.07 29 1 -0.05 0.23 0.18 0.00 -0.01 -0.01 0.03 -0.06 -0.06 30 1 -0.05 -0.12 -0.20 0.00 0.00 0.01 -0.01 0.01 0.09 43 44 45 A A A Frequencies -- 1215.4445 1231.2568 1289.1912 Red. masses -- 1.1430 2.3709 1.5257 Frc consts -- 0.9949 2.1177 1.4940 IR Inten -- 0.1775 0.6361 3.1546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.14 -0.01 -0.03 0.07 -0.04 -0.02 2 6 0.00 0.00 0.00 0.26 0.01 0.01 -0.03 0.01 0.08 3 6 0.05 0.00 -0.03 0.05 0.00 -0.02 0.01 0.00 -0.02 4 6 -0.05 0.00 -0.02 -0.07 0.00 0.05 -0.02 0.00 -0.02 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.02 6 6 -0.04 0.00 0.03 -0.05 0.00 -0.05 0.03 0.00 -0.01 7 6 0.05 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 -0.03 8 1 0.45 0.02 0.21 -0.36 -0.02 -0.22 -0.08 0.01 -0.05 9 1 -0.40 -0.01 0.27 -0.22 -0.01 0.06 -0.04 0.00 0.04 10 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.03 11 1 -0.45 -0.02 -0.21 -0.26 -0.01 -0.03 0.10 0.00 0.03 12 1 0.42 0.00 -0.28 -0.13 -0.01 0.11 0.14 -0.01 -0.11 13 1 0.02 -0.02 0.00 -0.56 0.01 -0.11 -0.39 0.48 -0.10 14 6 -0.01 0.01 0.00 0.03 0.00 0.08 0.00 -0.06 0.10 15 6 0.01 0.00 0.00 -0.01 0.01 -0.05 0.00 0.02 -0.05 16 1 0.01 0.03 0.01 0.01 -0.05 0.07 0.02 -0.03 0.12 17 1 -0.02 -0.02 0.00 0.00 0.08 0.09 0.00 0.10 0.12 18 1 -0.02 -0.01 -0.01 -0.04 -0.17 -0.06 -0.03 -0.14 -0.05 19 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.03 -0.06 20 1 -0.03 0.01 0.00 -0.08 -0.01 0.03 -0.02 -0.07 0.11 21 1 0.02 0.02 0.00 0.04 0.02 0.01 0.18 -0.04 0.00 22 1 0.03 0.01 0.01 0.01 0.02 0.04 -0.14 0.01 0.08 23 1 0.00 0.02 0.01 0.10 0.04 0.10 -0.19 0.23 0.07 24 6 0.00 0.00 0.00 0.06 -0.02 0.05 -0.05 0.02 -0.02 25 6 0.00 0.00 0.00 -0.04 0.03 -0.03 0.04 -0.03 0.03 26 1 0.00 0.00 0.00 0.08 -0.05 0.05 -0.07 0.06 -0.06 27 1 0.00 0.00 0.00 0.15 0.04 -0.09 -0.14 -0.03 0.10 28 1 0.00 0.00 0.00 -0.08 -0.07 0.15 0.09 0.08 -0.15 29 1 0.01 0.01 0.00 -0.11 0.08 0.13 0.27 0.20 -0.10 30 1 0.00 0.00 0.00 0.04 0.00 -0.15 -0.17 -0.15 0.11 46 47 48 A A A Frequencies -- 1301.0031 1336.8686 1363.6722 Red. masses -- 1.6622 1.1789 1.5407 Frc consts -- 1.6577 1.2413 1.6880 IR Inten -- 2.9761 4.0747 1.7179 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.00 -0.03 0.06 -0.04 0.00 0.02 0.01 2 6 -0.05 0.00 0.14 0.02 0.00 0.00 0.01 -0.01 0.04 3 6 0.02 0.00 -0.04 -0.01 0.00 0.00 0.06 0.00 -0.03 4 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.02 5 6 0.00 0.00 0.04 0.00 0.00 -0.01 0.01 0.00 0.06 6 6 0.05 0.00 -0.03 -0.01 0.00 0.00 0.04 0.00 -0.03 7 6 -0.04 0.00 -0.05 0.01 0.00 0.00 -0.06 0.00 -0.02 8 1 -0.14 -0.01 -0.09 -0.06 -0.01 -0.04 0.13 0.00 0.06 9 1 -0.09 0.00 0.07 -0.04 0.00 0.02 0.01 0.00 -0.01 10 1 -0.01 0.00 -0.04 0.00 0.00 0.03 -0.01 0.00 -0.11 11 1 0.19 0.01 0.06 0.02 0.00 0.01 -0.01 0.00 0.00 12 1 0.24 0.01 -0.19 0.00 0.01 0.00 -0.12 0.00 0.09 13 1 -0.38 -0.47 -0.12 -0.10 -0.32 -0.07 0.14 -0.09 0.04 14 6 -0.01 0.01 -0.01 -0.02 0.04 -0.02 -0.11 -0.09 -0.04 15 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.03 0.02 -0.04 16 1 -0.01 0.02 -0.03 -0.01 0.00 -0.06 0.04 0.11 0.14 17 1 0.00 -0.04 -0.05 -0.02 -0.05 -0.05 -0.02 0.08 0.13 18 1 0.01 0.06 0.02 -0.01 0.04 0.01 -0.05 -0.04 -0.06 19 6 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 0.02 0.06 20 1 0.01 -0.01 0.00 0.02 0.03 -0.06 0.18 0.00 -0.06 21 1 0.04 0.00 0.00 -0.06 0.03 0.01 -0.08 -0.07 0.02 22 1 -0.02 0.01 0.01 0.08 0.00 -0.03 0.10 -0.03 -0.12 23 1 -0.10 -0.16 -0.04 0.25 -0.31 0.02 0.65 0.52 0.19 24 6 0.03 0.04 0.06 -0.01 0.02 0.02 0.00 0.01 0.00 25 6 -0.03 -0.01 -0.06 0.05 -0.04 0.02 0.00 0.00 0.00 26 1 -0.07 -0.10 0.14 -0.09 0.03 -0.02 -0.03 0.00 0.01 27 1 0.12 0.12 -0.08 -0.13 0.00 0.10 -0.01 0.00 0.00 28 1 0.03 0.02 0.13 0.12 0.09 -0.13 0.00 -0.01 0.00 29 1 -0.34 -0.34 0.12 0.29 0.33 -0.04 -0.03 -0.04 0.00 30 1 -0.03 -0.02 0.00 -0.42 -0.47 0.05 -0.03 -0.03 0.01 49 50 51 A A A Frequencies -- 1364.2892 1371.8568 1386.0954 Red. masses -- 2.2265 1.3793 1.3358 Frc consts -- 2.4416 1.5294 1.5120 IR Inten -- 0.5212 0.9221 3.0235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.02 0.01 0.04 0.02 -0.09 -0.02 2 6 0.02 0.00 0.06 -0.02 0.00 -0.10 0.00 0.01 0.00 3 6 0.14 0.00 -0.08 0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.10 0.00 -0.03 0.06 0.00 0.03 -0.01 0.00 0.00 5 6 0.01 0.00 0.16 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.08 0.00 -0.05 -0.04 0.00 0.04 0.01 0.00 0.00 7 6 -0.14 -0.01 -0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.37 0.02 0.19 0.32 0.01 0.16 0.03 0.02 0.02 9 1 0.08 0.00 -0.05 0.25 0.01 -0.15 0.01 0.00 -0.01 10 1 -0.02 -0.01 -0.30 -0.02 0.00 -0.19 0.00 0.00 -0.02 11 1 -0.11 0.00 -0.04 -0.27 -0.01 -0.12 0.00 0.00 0.00 12 1 -0.37 -0.01 0.27 -0.25 0.00 0.18 -0.03 0.02 0.02 13 1 0.23 0.00 0.04 -0.35 -0.08 -0.04 -0.03 0.62 -0.01 14 6 0.07 0.06 0.01 0.03 -0.03 0.01 -0.06 0.09 0.01 15 6 -0.02 -0.01 0.03 -0.01 0.01 -0.01 0.01 -0.02 0.01 16 1 -0.03 -0.08 -0.09 0.00 -0.02 0.03 0.00 0.04 -0.03 17 1 0.02 -0.06 -0.10 0.02 0.03 0.01 -0.05 -0.04 0.02 18 1 0.04 0.02 0.04 0.03 -0.03 0.00 -0.06 0.07 -0.01 19 6 0.00 -0.01 -0.02 0.00 0.01 -0.02 0.01 -0.02 0.02 20 1 -0.10 0.01 0.01 -0.01 -0.03 0.05 0.00 0.04 -0.06 21 1 0.03 0.04 -0.01 0.02 -0.03 -0.01 -0.04 0.09 0.01 22 1 -0.03 0.01 0.05 -0.05 0.00 0.02 0.08 0.01 0.02 23 1 -0.34 -0.31 -0.12 -0.18 0.18 -0.02 0.38 -0.48 0.10 24 6 -0.02 -0.03 0.00 0.05 0.07 0.00 0.04 0.06 -0.02 25 6 0.00 0.00 0.02 0.01 -0.03 -0.03 -0.01 -0.02 -0.01 26 1 0.05 0.03 -0.05 -0.10 -0.05 0.09 -0.04 -0.01 0.01 27 1 0.00 -0.03 0.01 -0.05 0.06 0.02 0.01 0.06 0.00 28 1 0.00 0.01 -0.04 0.05 0.02 0.05 0.01 0.01 0.03 29 1 0.13 0.17 -0.02 -0.21 -0.25 0.04 -0.18 -0.31 -0.02 30 1 0.03 0.03 -0.02 -0.28 -0.33 0.06 -0.09 -0.10 0.01 52 53 54 A A A Frequencies -- 1410.0623 1429.6183 1439.1901 Red. masses -- 1.3862 1.2542 1.2297 Frc consts -- 1.6238 1.5103 1.5007 IR Inten -- 1.2052 2.1020 3.1360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.01 0.02 0.00 0.00 0.01 -0.01 -0.01 2 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.16 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 9 1 -0.18 0.00 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.01 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.17 0.01 0.09 -0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.12 0.00 -0.07 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.54 0.10 0.15 -0.04 0.00 -0.01 -0.03 0.03 -0.02 14 6 0.05 -0.03 0.00 -0.03 -0.02 -0.01 0.00 0.01 0.00 15 6 -0.01 0.02 0.00 0.04 0.08 0.04 0.01 0.01 0.01 16 1 0.00 -0.08 0.00 0.04 -0.33 -0.20 0.01 -0.06 -0.06 17 1 0.00 0.01 -0.03 -0.24 -0.21 -0.23 -0.04 -0.04 -0.05 18 1 0.03 -0.08 0.00 -0.21 -0.35 -0.04 -0.05 -0.07 -0.01 19 6 0.00 0.01 -0.01 0.10 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 -0.01 0.05 -0.34 0.14 0.11 0.00 -0.03 0.04 21 1 -0.02 -0.05 -0.02 -0.39 0.00 -0.14 -0.01 -0.05 -0.01 22 1 -0.05 -0.01 0.00 -0.36 -0.16 0.06 0.05 0.02 0.00 23 1 -0.23 0.22 -0.06 0.10 0.03 0.03 0.03 -0.05 0.00 24 6 0.07 0.07 -0.03 0.00 0.00 0.00 -0.02 -0.01 0.01 25 6 0.01 -0.02 -0.02 -0.01 0.00 0.01 0.10 0.07 -0.07 26 1 -0.09 -0.03 0.07 0.04 0.00 -0.04 -0.33 -0.07 0.45 27 1 -0.09 0.04 0.04 0.05 0.01 -0.02 -0.49 -0.26 0.09 28 1 0.03 -0.01 0.06 0.02 0.04 -0.03 -0.23 -0.43 0.25 29 1 -0.20 -0.22 0.02 -0.02 0.01 0.01 0.03 0.05 0.00 30 1 -0.30 -0.38 0.06 0.03 0.03 0.03 0.05 0.06 0.01 55 56 57 A A A Frequencies -- 1449.6439 1501.3804 1518.4979 Red. masses -- 1.2280 2.1274 1.0558 Frc consts -- 1.5204 2.8254 1.4344 IR Inten -- 5.8920 5.3762 1.3381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.04 0.00 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.16 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.09 0.00 -0.04 -0.01 0.00 0.00 4 6 -0.01 0.00 0.00 0.13 0.00 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.12 0.00 0.00 0.01 6 6 0.01 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.09 0.00 -0.06 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.17 -0.01 -0.19 -0.01 0.00 -0.01 9 1 -0.01 0.00 0.01 0.25 0.00 -0.28 0.02 0.00 -0.02 10 1 0.00 0.00 0.01 -0.04 -0.01 -0.59 0.00 0.00 -0.03 11 1 0.01 0.00 0.01 -0.29 -0.01 -0.23 -0.01 0.00 -0.01 12 1 0.00 0.00 0.00 0.12 0.00 -0.20 0.01 0.00 -0.01 13 1 0.01 -0.04 -0.01 0.33 0.04 0.05 0.03 0.01 0.01 14 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 15 6 -0.03 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.02 -0.01 16 1 -0.03 0.33 0.21 -0.01 0.02 -0.04 0.01 0.02 0.29 17 1 0.19 0.20 0.28 0.02 0.03 0.03 0.02 -0.09 -0.25 18 1 0.16 0.37 0.02 -0.04 0.02 -0.01 0.36 -0.18 0.08 19 6 0.10 0.00 -0.01 0.00 0.00 0.00 0.01 -0.04 0.00 20 1 -0.35 0.12 0.13 -0.04 0.00 0.04 0.17 0.06 -0.25 21 1 -0.39 0.04 -0.15 -0.01 -0.06 -0.01 -0.02 0.49 0.04 22 1 -0.35 -0.14 0.12 0.01 -0.01 -0.03 -0.19 0.01 0.28 23 1 0.01 -0.02 0.01 -0.01 0.01 0.00 0.02 0.03 0.01 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 25 6 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 26 1 -0.03 -0.02 0.06 -0.02 0.02 -0.02 0.15 -0.10 0.09 27 1 -0.06 -0.04 0.01 -0.03 0.04 0.02 -0.12 -0.10 0.01 28 1 -0.02 -0.04 0.03 0.00 -0.01 0.03 0.08 0.09 0.11 29 1 0.00 0.05 0.01 0.00 -0.01 0.00 0.18 -0.16 -0.10 30 1 0.00 -0.01 0.03 -0.03 -0.04 0.00 -0.05 0.01 -0.24 58 59 60 A A A Frequencies -- 1520.6791 1528.3472 1530.6601 Red. masses -- 1.0462 1.0532 1.0432 Frc consts -- 1.4254 1.4495 1.4400 IR Inten -- 0.2090 2.1592 1.5059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 13 1 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 14 6 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.01 0.01 15 6 0.00 0.01 -0.02 0.04 0.00 -0.02 0.01 -0.02 0.03 16 1 0.04 -0.18 0.22 0.05 -0.33 -0.05 -0.05 0.22 -0.37 17 1 -0.22 -0.07 0.07 -0.36 0.01 0.42 0.27 0.12 0.00 18 1 0.13 0.11 0.02 -0.26 0.38 -0.07 -0.28 -0.09 -0.05 19 6 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 -0.07 0.24 -0.29 -0.01 0.05 -0.06 0.07 -0.09 0.07 21 1 0.22 0.05 0.09 0.04 0.02 0.02 -0.05 0.04 -0.02 22 1 -0.12 -0.18 -0.26 -0.04 -0.03 -0.04 0.03 0.07 0.12 23 1 -0.03 -0.03 -0.01 -0.05 0.01 -0.02 0.02 0.03 0.01 24 6 0.01 0.00 -0.03 -0.02 0.01 0.03 0.00 0.01 -0.01 25 6 -0.01 0.02 0.01 -0.01 0.00 -0.02 -0.03 0.02 -0.01 26 1 0.03 -0.13 0.24 0.20 -0.10 0.04 0.34 -0.28 0.29 27 1 0.10 -0.35 -0.14 -0.15 -0.03 0.04 -0.07 -0.41 -0.11 28 1 0.00 0.08 -0.24 0.12 0.12 0.19 0.18 0.29 -0.04 29 1 -0.22 0.19 0.11 0.23 -0.19 -0.12 -0.04 0.04 0.01 30 1 0.02 -0.04 0.33 -0.06 0.02 -0.31 -0.03 -0.03 0.09 61 62 63 A A A Frequencies -- 1539.5599 1540.6763 1544.4139 Red. masses -- 1.0535 1.0914 2.0387 Frc consts -- 1.4712 1.5264 2.8650 IR Inten -- 1.0743 7.6467 9.2920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 2 6 0.01 0.00 0.00 0.02 0.00 0.00 0.13 0.00 -0.01 3 6 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.06 0.00 0.10 4 6 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.11 0.00 -0.09 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.09 0.00 0.10 7 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.09 8 1 0.02 0.00 0.00 0.06 0.00 0.02 0.40 0.01 0.12 9 1 0.02 0.00 -0.01 0.06 0.00 -0.03 0.38 0.01 -0.21 10 1 0.00 0.00 -0.01 0.02 0.00 0.00 0.12 0.00 -0.01 11 1 0.02 0.00 0.00 0.07 0.00 0.02 0.42 0.02 0.15 12 1 0.03 0.00 -0.02 0.06 0.00 -0.03 0.39 0.01 -0.19 13 1 0.02 -0.03 0.00 -0.01 0.02 0.00 -0.04 -0.01 0.00 14 6 0.01 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.04 -0.21 -0.02 0.13 -0.02 0.00 -0.02 -0.03 17 1 -0.02 0.07 0.18 0.14 0.01 -0.12 -0.02 0.00 0.03 18 1 -0.26 0.12 -0.05 0.05 -0.12 0.01 -0.04 0.02 -0.01 19 6 0.00 -0.03 -0.01 0.01 0.02 0.02 0.00 -0.01 0.01 20 1 0.20 -0.04 -0.13 -0.21 0.12 0.01 0.01 0.05 -0.09 21 1 -0.06 0.40 0.01 0.10 -0.27 0.02 0.04 0.07 0.02 22 1 -0.12 0.07 0.32 0.01 -0.13 -0.31 -0.04 -0.03 -0.02 23 1 -0.02 0.05 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 24 6 0.01 0.01 0.01 -0.01 0.03 0.05 0.00 -0.01 -0.02 25 6 0.02 0.01 0.03 0.00 0.02 0.02 0.00 -0.01 -0.01 26 1 -0.34 0.13 0.04 -0.12 -0.01 0.14 0.05 0.02 -0.08 27 1 0.28 -0.08 -0.12 0.20 -0.21 -0.13 -0.10 0.12 0.07 28 1 -0.22 -0.20 -0.39 -0.09 -0.04 -0.31 0.04 0.00 0.17 29 1 -0.01 -0.04 0.01 0.29 -0.31 -0.15 -0.08 0.11 0.05 30 1 -0.02 -0.02 -0.04 -0.09 0.00 -0.44 0.03 0.00 0.13 64 65 66 A A A Frequencies -- 1547.6057 1641.4409 1663.0411 Red. masses -- 1.0593 5.3436 5.5650 Frc consts -- 1.4948 8.4826 9.0682 IR Inten -- 11.8984 1.5902 6.7017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.03 -0.03 0.00 0.00 2 6 -0.01 0.00 0.00 -0.02 -0.01 -0.29 0.21 0.01 0.00 3 6 0.01 0.00 -0.01 -0.09 0.00 0.19 -0.29 -0.01 0.10 4 6 0.01 0.00 0.01 -0.08 -0.01 -0.19 0.29 0.01 0.05 5 6 -0.01 0.00 0.00 0.02 0.01 0.36 -0.14 0.00 0.01 6 6 0.01 0.00 -0.01 0.06 0.00 -0.22 0.27 0.01 -0.09 7 6 0.01 0.00 0.01 0.11 0.01 0.17 -0.30 -0.01 -0.06 8 1 -0.04 0.00 -0.01 -0.30 -0.01 -0.01 0.31 0.01 0.23 9 1 -0.05 0.00 0.03 -0.25 -0.01 -0.02 -0.23 0.00 0.25 10 1 -0.01 0.00 0.01 -0.05 -0.01 -0.49 -0.16 -0.01 0.01 11 1 -0.05 0.00 -0.01 0.22 0.01 -0.08 -0.28 -0.01 -0.22 12 1 -0.05 0.00 0.02 0.30 0.01 -0.07 0.28 0.00 -0.29 13 1 -0.01 0.02 0.00 -0.24 -0.02 -0.03 0.00 0.00 0.01 14 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.21 -0.30 0.00 0.00 -0.01 0.00 -0.01 0.01 17 1 0.25 0.11 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 -0.23 -0.09 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.07 0.32 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.25 0.18 0.12 0.01 -0.01 0.00 0.00 0.00 0.00 22 1 -0.24 -0.23 -0.24 0.00 0.00 -0.01 0.01 0.00 0.00 23 1 -0.04 0.04 0.02 -0.01 0.02 0.00 0.01 -0.01 0.00 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 0.07 -0.13 0.00 0.00 -0.01 0.01 0.00 -0.01 27 1 -0.12 0.22 0.11 0.00 0.01 0.00 0.00 0.00 0.00 28 1 0.00 -0.07 0.22 0.00 0.00 0.01 0.00 0.00 0.00 29 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.03 0.00 30 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 67 68 69 A A A Frequencies -- 3002.9641 3016.9833 3037.9729 Red. masses -- 1.0810 1.0840 1.0602 Frc consts -- 5.7434 5.8133 5.7653 IR Inten -- 0.1307 21.5709 16.4007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.01 0.00 -0.05 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 13 1 -0.15 -0.02 0.70 -0.14 -0.02 0.65 -0.03 0.00 0.13 14 6 -0.01 0.00 0.05 0.01 0.00 -0.06 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 16 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.13 -0.01 0.02 17 1 0.02 -0.02 0.01 0.00 -0.01 0.01 0.08 -0.15 0.08 18 1 -0.01 0.00 0.04 0.03 0.01 -0.14 0.06 0.01 -0.28 19 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 20 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.05 -0.12 -0.08 21 1 -0.01 0.00 0.04 0.03 0.01 -0.10 -0.06 -0.02 0.19 22 1 0.01 -0.03 0.01 0.00 0.01 0.00 -0.06 0.15 -0.07 23 1 0.17 0.04 -0.67 -0.17 -0.04 0.67 -0.02 -0.01 0.07 24 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 1 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 -0.03 -0.02 27 1 -0.01 0.01 -0.02 -0.01 0.00 -0.02 -0.05 0.03 -0.10 28 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.04 -0.03 0.00 29 1 -0.02 0.01 -0.05 -0.07 0.04 -0.17 0.28 -0.16 0.71 30 1 0.00 -0.01 0.00 0.04 -0.03 0.00 -0.27 0.22 0.02 70 71 72 A A A Frequencies -- 3038.5310 3044.3640 3048.1804 Red. masses -- 1.0452 1.0388 1.0380 Frc consts -- 5.6854 5.6723 5.6824 IR Inten -- 29.1898 32.9579 46.5875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 0.10 -0.01 -0.01 0.06 0.01 0.00 -0.07 14 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 -0.03 -0.03 0.00 -0.02 -0.02 0.00 0.00 0.00 16 1 0.26 0.01 -0.03 0.24 0.02 -0.03 -0.05 0.00 0.01 17 1 -0.16 0.30 -0.16 -0.14 0.27 -0.14 0.03 -0.05 0.03 18 1 -0.11 -0.02 0.50 -0.10 -0.01 0.44 0.02 0.00 -0.09 19 6 -0.03 0.00 0.01 0.04 -0.01 -0.01 -0.01 0.00 0.00 20 1 0.08 0.17 0.12 -0.12 -0.25 -0.18 0.03 0.07 0.04 21 1 0.12 0.04 -0.39 -0.15 -0.05 0.49 0.04 0.01 -0.13 22 1 0.11 -0.26 0.12 -0.15 0.36 -0.16 0.04 -0.11 0.05 23 1 -0.02 -0.01 0.07 -0.02 -0.01 0.08 0.01 0.00 -0.03 24 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.03 0.03 26 1 -0.01 -0.03 -0.02 0.04 0.12 0.07 0.18 0.49 0.28 27 1 -0.02 0.01 -0.04 -0.06 0.04 -0.14 -0.24 0.16 -0.57 28 1 0.00 0.00 0.00 0.10 -0.08 -0.02 0.32 -0.25 -0.05 29 1 0.15 -0.08 0.37 -0.02 0.01 -0.04 -0.01 0.01 -0.02 30 1 -0.14 0.12 0.01 0.01 -0.01 0.00 0.06 -0.05 -0.01 73 74 75 A A A Frequencies -- 3079.3684 3097.2368 3104.6697 Red. masses -- 1.0969 1.1007 1.1003 Frc consts -- 6.1282 6.2212 6.2490 IR Inten -- 15.5241 0.6729 69.9653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 -0.04 0.06 0.00 -0.03 0.05 16 1 0.00 0.00 0.00 0.11 0.00 0.00 0.10 0.00 0.00 17 1 0.00 -0.01 0.00 -0.26 0.49 -0.23 -0.20 0.39 -0.18 18 1 0.00 0.00 0.00 0.11 0.01 -0.46 0.09 0.00 -0.37 19 6 0.00 0.00 0.00 -0.01 0.03 -0.05 0.01 -0.04 0.05 20 1 0.01 0.02 0.01 0.01 0.03 0.00 -0.01 -0.03 0.00 21 1 0.00 0.00 0.00 -0.12 -0.03 0.38 0.15 0.03 -0.45 22 1 0.01 -0.02 0.01 0.18 -0.42 0.17 -0.22 0.50 -0.21 23 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 0.01 -0.13 24 6 0.07 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 26 1 0.02 0.06 0.03 -0.01 -0.01 -0.01 0.04 0.11 0.06 27 1 0.04 -0.02 0.10 0.00 0.00 0.01 0.03 -0.02 0.08 28 1 0.18 -0.14 -0.03 0.02 -0.02 0.00 -0.03 0.02 0.00 29 1 -0.12 0.06 -0.34 0.00 0.00 0.01 0.00 0.00 0.00 30 1 -0.68 0.57 0.11 0.01 -0.01 0.00 -0.01 0.01 0.00 76 77 78 A A A Frequencies -- 3107.3804 3122.6623 3131.0884 Red. masses -- 1.1021 1.1005 1.0996 Frc consts -- 6.2697 6.3227 6.3514 IR Inten -- 46.7647 50.3423 20.4612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 1 -0.02 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.01 17 1 0.03 -0.06 0.03 0.01 -0.01 0.01 -0.01 0.02 -0.01 18 1 -0.01 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 19 6 0.00 0.01 -0.01 -0.01 -0.07 -0.05 -0.01 -0.03 -0.02 20 1 -0.01 -0.02 -0.02 0.32 0.63 0.43 0.14 0.27 0.19 21 1 -0.02 0.00 0.06 -0.09 -0.04 0.28 -0.02 -0.01 0.06 22 1 0.04 -0.09 0.04 -0.10 0.21 -0.11 -0.06 0.12 -0.06 23 1 -0.01 0.00 0.02 -0.01 0.00 0.05 0.00 0.00 0.01 24 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 25 6 -0.04 -0.03 -0.07 0.02 -0.03 0.00 -0.05 0.06 0.00 26 1 0.21 0.59 0.32 0.05 0.12 0.07 -0.10 -0.23 -0.14 27 1 0.24 -0.18 0.59 -0.03 0.02 -0.08 0.08 -0.05 0.23 28 1 0.02 -0.03 -0.02 -0.27 0.20 0.05 0.64 -0.47 -0.11 29 1 0.05 -0.03 0.15 0.00 0.00 0.00 0.03 -0.02 0.07 30 1 0.06 -0.05 -0.01 -0.05 0.04 0.01 0.14 -0.12 -0.02 79 80 81 A A A Frequencies -- 3133.5737 3171.9874 3175.9384 Red. masses -- 1.0994 1.0855 1.0865 Frc consts -- 6.3602 6.4349 6.4572 IR Inten -- 34.2674 9.6667 2.6306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.00 0.05 4 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 -0.04 5 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.02 0.00 -0.06 -0.02 0.00 0.03 8 1 0.00 0.00 0.00 -0.30 0.00 0.65 0.18 0.00 -0.39 9 1 0.00 0.00 0.00 -0.28 -0.01 -0.41 0.07 0.00 0.11 10 1 0.00 0.00 0.00 0.29 0.01 -0.02 0.18 0.01 -0.02 11 1 0.00 0.00 0.00 -0.12 0.00 0.27 -0.22 0.00 0.48 12 1 0.00 0.00 0.00 -0.14 -0.01 -0.21 -0.39 -0.02 -0.57 13 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.09 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.90 0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.13 -0.27 0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.01 -0.20 0.00 0.00 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.05 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 30 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3186.7199 3194.3907 3206.9018 Red. masses -- 1.0899 1.0940 1.0978 Frc consts -- 6.5213 6.5770 6.6520 IR Inten -- 10.2053 45.7527 24.3284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 -0.04 -0.02 0.00 -0.03 0.01 0.00 0.01 4 6 0.01 0.00 -0.01 0.02 0.00 -0.05 -0.02 0.00 0.04 5 6 -0.05 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 6 6 0.02 0.00 0.03 -0.03 0.00 -0.04 -0.02 0.00 -0.04 7 6 -0.02 0.00 0.03 0.01 0.00 -0.02 0.01 0.00 -0.01 8 1 0.18 0.00 -0.38 -0.12 0.00 0.26 -0.07 0.00 0.15 9 1 -0.22 -0.01 -0.32 0.34 0.02 0.50 0.26 0.01 0.38 10 1 0.62 0.02 -0.05 0.06 0.00 -0.01 0.70 0.02 -0.06 11 1 -0.08 0.00 0.17 -0.26 0.00 0.55 0.20 0.00 -0.43 12 1 0.28 0.02 0.41 0.23 0.01 0.34 -0.11 -0.01 -0.16 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1230.530357 3081.338394 3534.775021 X 0.999985 0.005366 -0.001162 Y -0.005363 0.999983 0.002416 Z 0.001175 -0.002410 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07039 0.02811 0.02450 Rotational constants (GHZ): 1.46664 0.58570 0.51057 Zero-point vibrational energy 712468.2 (Joules/Mol) 170.28398 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.02 83.05 122.38 167.85 233.60 (Kelvin) 285.62 333.92 371.80 407.31 446.54 458.20 478.55 574.87 598.96 600.13 690.34 794.22 909.02 914.54 1031.60 1101.19 1114.97 1181.70 1235.75 1239.44 1306.77 1331.60 1355.31 1383.74 1388.27 1407.58 1427.27 1463.84 1507.55 1522.57 1546.10 1580.55 1617.53 1649.42 1704.38 1715.06 1731.90 1748.75 1771.50 1854.86 1871.85 1923.45 1962.02 1962.91 1973.79 1994.28 2028.76 2056.90 2070.67 2085.71 2160.15 2184.78 2187.92 2198.95 2202.28 2215.08 2216.69 2222.06 2226.66 2361.66 2392.74 4320.59 4340.76 4370.96 4371.76 4380.16 4385.65 4430.52 4456.23 4466.92 4470.82 4492.81 4504.93 4508.51 4563.78 4569.46 4584.97 4596.01 4614.01 Zero-point correction= 0.271365 (Hartree/Particle) Thermal correction to Energy= 0.283939 Thermal correction to Enthalpy= 0.284884 Thermal correction to Gibbs Free Energy= 0.232508 Sum of electronic and zero-point Energies= -467.856006 Sum of electronic and thermal Energies= -467.843431 Sum of electronic and thermal Enthalpies= -467.842487 Sum of electronic and thermal Free Energies= -467.894862 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 178.175 48.409 110.233 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.972 Vibrational 176.397 42.448 38.102 Vibration 1 0.595 1.980 5.111 Vibration 2 0.596 1.974 4.534 Vibration 3 0.601 1.960 3.771 Vibration 4 0.608 1.936 3.155 Vibration 5 0.622 1.889 2.522 Vibration 6 0.637 1.842 2.147 Vibration 7 0.653 1.792 1.863 Vibration 8 0.667 1.749 1.672 Vibration 9 0.682 1.705 1.515 Vibration 10 0.699 1.654 1.360 Vibration 11 0.705 1.638 1.318 Vibration 12 0.715 1.610 1.247 Vibration 13 0.766 1.471 0.964 Vibration 14 0.780 1.435 0.905 Vibration 15 0.780 1.433 0.902 Vibration 16 0.836 1.295 0.711 Vibration 17 0.907 1.135 0.540 Q Log10(Q) Ln(Q) Total Bot 0.113182-106 -106.946224 -246.252782 Total V=0 0.745845D+18 17.872649 41.153294 Vib (Bot) 0.106424-120 -120.972961 -278.550537 Vib (Bot) 1 0.479866D+01 0.681120 1.568337 Vib (Bot) 2 0.357856D+01 0.553709 1.274962 Vib (Bot) 3 0.241929D+01 0.383687 0.883473 Vib (Bot) 4 0.175309D+01 0.243804 0.561380 Vib (Bot) 5 0.124427D+01 0.094914 0.218549 Vib (Bot) 6 0.100498D+01 0.002158 0.004970 Vib (Bot) 7 0.847879D+00 -0.071666 -0.165017 Vib (Bot) 8 0.752223D+00 -0.123653 -0.284722 Vib (Bot) 9 0.678027D+00 -0.168753 -0.388568 Vib (Bot) 10 0.609136D+00 -0.215286 -0.495714 Vib (Bot) 11 0.590820D+00 -0.228545 -0.526245 Vib (Bot) 12 0.560853D+00 -0.251151 -0.578297 Vib (Bot) 13 0.446232D+00 -0.350440 -0.806917 Vib (Bot) 14 0.422976D+00 -0.373684 -0.860440 Vib (Bot) 15 0.421889D+00 -0.374802 -0.863013 Vib (Bot) 16 0.348625D+00 -0.457642 -1.053759 Vib (Bot) 17 0.283741D+00 -0.547077 -1.259692 Vib (V=0) 0.701312D+04 3.845912 8.855539 Vib (V=0) 1 0.532464D+01 0.726290 1.672345 Vib (V=0) 2 0.411333D+01 0.614193 1.414232 Vib (V=0) 3 0.297041D+01 0.472817 1.088702 Vib (V=0) 4 0.232300D+01 0.366049 0.842859 Vib (V=0) 5 0.184097D+01 0.265047 0.610294 Vib (V=0) 6 0.162249D+01 0.210183 0.483963 Vib (V=0) 7 0.148433D+01 0.171530 0.394961 Vib (V=0) 8 0.140324D+01 0.147131 0.338783 Vib (V=0) 9 0.134245D+01 0.127898 0.294496 Vib (V=0) 10 0.128806D+01 0.109938 0.253141 Vib (V=0) 11 0.127399D+01 0.105168 0.242157 Vib (V=0) 12 0.125137D+01 0.097386 0.224238 Vib (V=0) 13 0.117017D+01 0.068248 0.157146 Vib (V=0) 14 0.115491D+01 0.062549 0.144023 Vib (V=0) 15 0.115421D+01 0.062285 0.143416 Vib (V=0) 16 0.110954D+01 0.045143 0.103946 Vib (V=0) 17 0.107490D+01 0.031368 0.072227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.131052D+07 6.117443 14.085933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005532 0.000002288 0.000000776 2 6 -0.000000804 0.000000145 -0.000001927 3 6 -0.000004076 -0.000002012 0.000003675 4 6 -0.000006300 -0.000003477 -0.000001120 5 6 -0.000004680 0.000000525 -0.000003466 6 6 -0.000001106 0.000002447 -0.000003348 7 6 -0.000001522 0.000002996 0.000001834 8 1 -0.000002041 0.000002735 -0.000002684 9 1 -0.000005126 0.000003744 -0.000002662 10 1 -0.000005443 -0.000000680 -0.000000617 11 1 -0.000003354 -0.000004071 0.000001465 12 1 -0.000000771 -0.000004666 0.000001705 13 1 -0.000000051 0.000003137 -0.000000018 14 6 0.000006505 -0.000000393 0.000005002 15 6 0.000005221 0.000002949 -0.000001767 16 1 0.000004064 0.000000019 -0.000000213 17 1 0.000007378 0.000000680 -0.000000572 18 1 0.000003309 0.000003681 -0.000000884 19 6 0.000005083 -0.000000846 -0.000001051 20 1 0.000004705 -0.000001994 0.000001521 21 1 0.000003634 0.000001150 0.000000323 22 1 0.000006640 -0.000000373 0.000001081 23 1 0.000003149 -0.000002076 0.000002545 24 6 0.000001744 -0.000002876 -0.000002546 25 6 -0.000000740 0.000001540 0.000002780 26 1 -0.000002620 -0.000002383 0.000000711 27 1 -0.000003110 0.000001186 -0.000001984 28 1 -0.000000649 0.000001944 -0.000000320 29 1 -0.000000793 -0.000003374 0.000000979 30 1 -0.000002714 -0.000001948 0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007378 RMS 0.000002950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004687 RMS 0.000001254 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 --- 0.00154 0.00239 0.00263 0.00290 0.00363 Eigenvalues --- 0.00758 0.01650 0.01718 0.01753 0.02167 Eigenvalues --- 0.02360 0.02437 0.02631 0.02733 0.02857 Eigenvalues --- 0.03563 0.03788 0.04079 0.04247 0.04387 Eigenvalues --- 0.04659 0.04698 0.04720 0.04811 0.04828 Eigenvalues --- 0.04855 0.04956 0.05321 0.05571 0.07522 Eigenvalues --- 0.11046 0.11255 0.11661 0.12120 0.12345 Eigenvalues --- 0.12490 0.12530 0.12779 0.12902 0.13036 Eigenvalues --- 0.13552 0.13885 0.14595 0.15378 0.16289 Eigenvalues --- 0.16939 0.17823 0.18677 0.18950 0.19378 Eigenvalues --- 0.19576 0.19943 0.20810 0.23438 0.27058 Eigenvalues --- 0.28167 0.28323 0.29184 0.29678 0.30227 Eigenvalues --- 0.31419 0.32433 0.32772 0.32896 0.33272 Eigenvalues --- 0.33469 0.33553 0.33705 0.33822 0.34006 Eigenvalues --- 0.34271 0.34714 0.34922 0.35433 0.35567 Eigenvalues --- 0.35876 0.35914 0.35966 0.36180 0.41523 Eigenvalues --- 0.41978 0.47064 0.47291 0.51163 Angle between quadratic step and forces= 78.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014600 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88093 0.00000 0.00000 -0.00002 -0.00002 2.88091 R2 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R3 2.94779 0.00000 0.00000 -0.00001 -0.00001 2.94777 R4 2.94987 0.00000 0.00000 0.00002 0.00002 2.94989 R5 2.65376 0.00000 0.00000 0.00000 0.00000 2.65375 R6 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R7 2.63545 0.00000 0.00000 -0.00001 -0.00001 2.63545 R8 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R9 2.63962 0.00000 0.00000 -0.00001 -0.00001 2.63961 R10 2.05455 0.00000 0.00000 0.00000 0.00000 2.05455 R11 2.63567 0.00000 0.00000 -0.00001 -0.00001 2.63566 R12 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R13 2.63942 0.00000 0.00000 -0.00001 -0.00001 2.63941 R14 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R15 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R16 2.90455 0.00000 0.00000 0.00000 0.00000 2.90455 R17 2.90388 0.00000 0.00000 0.00001 0.00001 2.90388 R18 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 R19 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R20 2.07200 0.00000 0.00000 0.00000 0.00000 2.07199 R21 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 R22 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 R23 2.07456 0.00000 0.00000 0.00000 0.00000 2.07457 R24 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R25 2.89958 0.00000 0.00000 -0.00001 -0.00001 2.89957 R26 2.07652 0.00000 0.00000 0.00000 0.00000 2.07651 R27 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R28 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R29 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 R30 2.06834 0.00000 0.00000 0.00001 0.00001 2.06834 A1 1.86645 0.00000 0.00000 -0.00001 -0.00001 1.86644 A2 1.94178 0.00000 0.00000 0.00002 0.00002 1.94180 A3 1.93305 0.00000 0.00000 0.00002 0.00002 1.93307 A4 1.86274 0.00000 0.00000 0.00000 0.00000 1.86273 A5 1.87565 0.00000 0.00000 0.00001 0.00001 1.87567 A6 1.97804 0.00000 0.00000 -0.00004 -0.00004 1.97800 A7 2.11394 0.00000 0.00000 0.00001 0.00001 2.11395 A8 2.11135 0.00000 0.00000 -0.00001 -0.00001 2.11134 A9 2.05782 0.00000 0.00000 0.00000 0.00000 2.05781 A10 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A12 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A13 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A14 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A15 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A16 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A17 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A18 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A19 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A20 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A21 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A22 2.11635 0.00000 0.00000 0.00000 0.00000 2.11635 A23 2.08090 0.00000 0.00000 0.00000 0.00000 2.08089 A24 2.08594 0.00000 0.00000 0.00000 0.00000 2.08594 A25 1.94760 0.00000 0.00000 0.00001 0.00001 1.94761 A26 1.97295 0.00000 0.00000 -0.00005 -0.00005 1.97291 A27 1.86796 0.00000 0.00000 0.00001 0.00001 1.86798 A28 1.91264 0.00000 0.00000 0.00000 0.00000 1.91264 A29 1.88208 0.00000 0.00000 0.00000 0.00000 1.88208 A30 1.87651 0.00000 0.00000 0.00002 0.00002 1.87653 A31 1.95454 0.00000 0.00000 -0.00002 -0.00002 1.95453 A32 1.93146 0.00000 0.00000 -0.00001 -0.00001 1.93145 A33 1.93331 0.00000 0.00000 0.00001 0.00001 1.93332 A34 1.88544 0.00000 0.00000 0.00001 0.00001 1.88545 A35 1.88057 0.00000 0.00000 0.00000 0.00000 1.88057 A36 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A37 1.96441 0.00000 0.00000 0.00000 0.00000 1.96441 A38 1.93870 0.00000 0.00000 -0.00002 -0.00002 1.93867 A39 1.92404 0.00000 0.00000 0.00001 0.00001 1.92405 A40 1.88434 0.00000 0.00000 0.00000 0.00000 1.88435 A41 1.87435 0.00000 0.00000 0.00001 0.00001 1.87436 A42 1.87450 0.00000 0.00000 0.00000 0.00000 1.87450 A43 1.99735 0.00000 0.00000 -0.00003 -0.00003 1.99732 A44 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A45 1.89858 0.00000 0.00000 0.00002 0.00002 1.89860 A46 1.91673 0.00000 0.00000 -0.00001 -0.00001 1.91672 A47 1.88472 0.00000 0.00000 0.00002 0.00002 1.88474 A48 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A49 1.93463 0.00000 0.00000 0.00001 0.00001 1.93464 A50 1.93147 0.00000 0.00000 0.00001 0.00001 1.93148 A51 1.96175 0.00000 0.00000 -0.00002 -0.00002 1.96173 A52 1.87679 0.00000 0.00000 0.00000 0.00000 1.87678 A53 1.87950 0.00000 0.00000 0.00001 0.00001 1.87951 A54 1.87636 0.00000 0.00000 -0.00001 -0.00001 1.87636 D1 3.09925 0.00000 0.00000 0.00013 0.00013 3.09938 D2 -0.02804 0.00000 0.00000 0.00012 0.00012 -0.02792 D3 -1.15609 0.00000 0.00000 0.00013 0.00013 -1.15596 D4 1.99980 0.00000 0.00000 0.00012 0.00012 1.99992 D5 1.06059 0.00000 0.00000 0.00011 0.00011 1.06070 D6 -2.06670 0.00000 0.00000 0.00010 0.00010 -2.06660 D7 -0.99456 0.00000 0.00000 0.00008 0.00008 -0.99449 D8 3.12333 0.00000 0.00000 0.00011 0.00011 3.12344 D9 1.06062 0.00000 0.00000 0.00009 0.00009 1.06072 D10 1.03556 0.00000 0.00000 0.00008 0.00008 1.03563 D11 -1.12973 0.00000 0.00000 0.00010 0.00010 -1.12963 D12 3.09075 0.00000 0.00000 0.00009 0.00009 3.09084 D13 3.09674 0.00000 0.00000 0.00007 0.00007 3.09681 D14 0.93146 0.00000 0.00000 0.00010 0.00010 0.93155 D15 -1.13125 0.00000 0.00000 0.00009 0.00009 -1.13117 D16 2.38528 0.00000 0.00000 -0.00017 -0.00017 2.38511 D17 -1.73445 0.00000 0.00000 -0.00021 -0.00021 -1.73465 D18 0.27605 0.00000 0.00000 -0.00020 -0.00020 0.27586 D19 0.35231 0.00000 0.00000 -0.00019 -0.00019 0.35213 D20 2.51577 0.00000 0.00000 -0.00022 -0.00022 2.51555 D21 -1.75692 0.00000 0.00000 -0.00021 -0.00021 -1.75712 D22 -1.70136 0.00000 0.00000 -0.00017 -0.00017 -1.70153 D23 0.46209 0.00000 0.00000 -0.00020 -0.00020 0.46190 D24 2.47259 0.00000 0.00000 -0.00019 -0.00019 2.47240 D25 -3.13053 0.00000 0.00000 -0.00003 -0.00003 -3.13057 D26 0.00689 0.00000 0.00000 -0.00004 -0.00004 0.00685 D27 -0.00282 0.00000 0.00000 -0.00002 -0.00002 -0.00284 D28 3.13461 0.00000 0.00000 -0.00003 -0.00003 3.13458 D29 3.12933 0.00000 0.00000 0.00003 0.00003 3.12936 D30 -0.01183 0.00000 0.00000 0.00005 0.00005 -0.01178 D31 0.00159 0.00000 0.00000 0.00002 0.00002 0.00161 D32 -3.13957 0.00000 0.00000 0.00004 0.00004 -3.13953 D33 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D34 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D35 -3.13543 0.00000 0.00000 0.00001 0.00001 -3.13542 D36 0.00434 0.00000 0.00000 0.00002 0.00002 0.00436 D37 0.00010 0.00000 0.00000 0.00002 0.00002 0.00012 D38 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D39 -3.13967 0.00000 0.00000 0.00001 0.00001 -3.13966 D40 0.00053 0.00000 0.00000 0.00000 0.00000 0.00052 D41 -0.00131 0.00000 0.00000 -0.00002 -0.00002 -0.00133 D42 3.13937 0.00000 0.00000 -0.00001 -0.00001 3.13936 D43 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D44 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D45 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D46 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D47 -3.14024 0.00000 0.00000 -0.00001 -0.00001 -3.14025 D48 0.00092 0.00000 0.00000 -0.00002 -0.00002 0.00090 D49 1.01140 0.00000 0.00000 0.00004 0.00004 1.01144 D50 3.11620 0.00000 0.00000 0.00004 0.00004 3.11624 D51 -1.08848 0.00000 0.00000 0.00005 0.00005 -1.08843 D52 -3.07291 0.00000 0.00000 -0.00001 -0.00001 -3.07292 D53 -0.96812 0.00000 0.00000 -0.00001 -0.00001 -0.96812 D54 1.11039 0.00000 0.00000 0.00000 0.00000 1.11039 D55 -1.03527 0.00000 0.00000 0.00002 0.00002 -1.03526 D56 1.06953 0.00000 0.00000 0.00002 0.00002 1.06954 D57 -3.13516 0.00000 0.00000 0.00003 0.00003 -3.13513 D58 -1.05816 0.00000 0.00000 -0.00003 -0.00003 -1.05818 D59 1.05715 0.00000 0.00000 -0.00004 -0.00004 1.05711 D60 3.13284 0.00000 0.00000 -0.00005 -0.00005 3.13280 D61 3.04071 0.00000 0.00000 -0.00001 -0.00001 3.04070 D62 -1.12717 0.00000 0.00000 -0.00002 -0.00002 -1.12719 D63 0.94852 0.00000 0.00000 -0.00003 -0.00003 0.94850 D64 0.99956 0.00000 0.00000 -0.00002 -0.00002 0.99954 D65 3.11487 0.00000 0.00000 -0.00004 -0.00004 3.11483 D66 -1.09263 0.00000 0.00000 -0.00004 -0.00004 -1.09267 D67 -3.13448 0.00000 0.00000 -0.00004 -0.00004 -3.13452 D68 -1.05375 0.00000 0.00000 -0.00003 -0.00003 -1.05378 D69 1.04437 0.00000 0.00000 -0.00005 -0.00005 1.04433 D70 0.98616 0.00000 0.00000 -0.00001 -0.00001 0.98615 D71 3.06690 0.00000 0.00000 0.00000 0.00000 3.06690 D72 -1.11817 0.00000 0.00000 -0.00002 -0.00002 -1.11818 D73 -1.01761 0.00000 0.00000 -0.00002 -0.00002 -1.01763 D74 1.06313 0.00000 0.00000 -0.00001 -0.00001 1.06312 D75 -3.12194 0.00000 0.00000 -0.00003 -0.00003 -3.12196 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.157171D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5245 -DE/DX = 0.0 ! ! R2 R(1,13) 1.1006 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5599 -DE/DX = 0.0 ! ! R4 R(1,24) 1.561 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4043 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0876 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0872 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R16 R(14,15) 1.537 -DE/DX = 0.0 ! ! R17 R(14,19) 1.5367 -DE/DX = 0.0 ! ! R18 R(14,23) 1.1009 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0938 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0965 -DE/DX = 0.0 ! ! R21 R(15,18) 1.0984 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0944 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0978 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0965 -DE/DX = 0.0 ! ! R25 R(24,25) 1.5344 -DE/DX = 0.0 ! ! R26 R(24,29) 1.0988 -DE/DX = 0.0 ! ! R27 R(24,30) 1.0959 -DE/DX = 0.0 ! ! R28 R(25,26) 1.0964 -DE/DX = 0.0 ! ! R29 R(25,27) 1.0969 -DE/DX = 0.0 ! ! R30 R(25,28) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,13) 106.9394 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.2558 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.7555 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.7269 -DE/DX = 0.0 ! ! A5 A(13,1,24) 107.4671 -DE/DX = 0.0 ! ! A6 A(14,1,24) 113.3334 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1197 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9713 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9042 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1024 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.6324 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.2648 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.25 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7017 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0482 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3529 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2901 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.3569 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1326 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1429 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7245 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.2577 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2267 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5155 -DE/DX = 0.0 ! ! A25 A(1,14,15) 111.5892 -DE/DX = 0.0 ! ! A26 A(1,14,19) 113.0419 -DE/DX = 0.0 ! ! A27 A(1,14,23) 107.0263 -DE/DX = 0.0 ! ! A28 A(15,14,19) 109.5865 -DE/DX = 0.0 ! ! A29 A(15,14,23) 107.8354 -DE/DX = 0.0 ! ! A30 A(19,14,23) 107.5162 -DE/DX = 0.0 ! ! A31 A(14,15,16) 111.9871 -DE/DX = 0.0 ! ! A32 A(14,15,17) 110.6643 -DE/DX = 0.0 ! ! A33 A(14,15,18) 110.7703 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.0278 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7489 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.469 -DE/DX = 0.0 ! ! A37 A(14,19,20) 112.5525 -DE/DX = 0.0 ! ! A38 A(14,19,21) 111.0792 -DE/DX = 0.0 ! ! A39 A(14,19,22) 110.2393 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.9649 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.3926 -DE/DX = 0.0 ! ! A42 A(21,19,22) 107.401 -DE/DX = 0.0 ! ! A43 A(1,24,25) 114.4396 -DE/DX = 0.0 ! ! A44 A(1,24,29) 109.7219 -DE/DX = 0.0 ! ! A45 A(1,24,30) 108.7806 -DE/DX = 0.0 ! ! A46 A(25,24,29) 109.8206 -DE/DX = 0.0 ! ! A47 A(25,24,30) 107.9863 -DE/DX = 0.0 ! ! A48 A(29,24,30) 105.7074 -DE/DX = 0.0 ! ! A49 A(24,25,26) 110.8459 -DE/DX = 0.0 ! ! A50 A(24,25,27) 110.6653 -DE/DX = 0.0 ! ! A51 A(24,25,28) 112.3997 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.532 -DE/DX = 0.0 ! ! A53 A(26,25,28) 107.6873 -DE/DX = 0.0 ! ! A54 A(27,25,28) 107.5078 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 177.5737 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -1.6068 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -66.2392 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 114.5803 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) 60.7674 -DE/DX = 0.0 ! ! D6 D(24,1,2,7) -118.413 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -56.9844 -DE/DX = 0.0 ! ! D8 D(2,1,14,19) 178.9538 -DE/DX = 0.0 ! ! D9 D(2,1,14,23) 60.7692 -DE/DX = 0.0 ! ! D10 D(13,1,14,15) 59.3331 -DE/DX = 0.0 ! ! D11 D(13,1,14,19) -64.7288 -DE/DX = 0.0 ! ! D12 D(13,1,14,23) 177.0866 -DE/DX = 0.0 ! ! D13 D(24,1,14,15) 177.4304 -DE/DX = 0.0 ! ! D14 D(24,1,14,19) 53.3685 -DE/DX = 0.0 ! ! D15 D(24,1,14,23) -64.8161 -DE/DX = 0.0 ! ! D16 D(2,1,24,25) 136.6666 -DE/DX = 0.0 ! ! D17 D(2,1,24,29) -99.3764 -DE/DX = 0.0 ! ! D18 D(2,1,24,30) 15.8166 -DE/DX = 0.0 ! ! D19 D(13,1,24,25) 20.186 -DE/DX = 0.0 ! ! D20 D(13,1,24,29) 144.143 -DE/DX = 0.0 ! ! D21 D(13,1,24,30) -100.664 -DE/DX = 0.0 ! ! D22 D(14,1,24,25) -97.481 -DE/DX = 0.0 ! ! D23 D(14,1,24,29) 26.476 -DE/DX = 0.0 ! ! D24 D(14,1,24,30) 141.669 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -179.3663 -DE/DX = 0.0 ! ! D26 D(1,2,3,12) 0.395 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) -0.1615 -DE/DX = 0.0 ! ! D28 D(7,2,3,12) 179.5998 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) 179.2975 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) -0.678 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 0.0914 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -179.8841 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) 0.1151 -DE/DX = 0.0 ! ! D34 D(2,3,4,11) -179.989 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) -179.6471 -DE/DX = 0.0 ! ! D36 D(12,3,4,11) 0.2489 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.0058 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 179.9257 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) -179.8897 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 0.0301 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -0.0752 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 179.8729 -DE/DX = 0.0 ! ! D43 D(10,5,6,7) -179.995 -DE/DX = 0.0 ! ! D44 D(10,5,6,9) -0.0469 -DE/DX = 0.0 ! ! D45 D(5,6,7,2) 0.0256 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 180.001 -DE/DX = 0.0 ! ! D47 D(9,6,7,2) -179.9227 -DE/DX = 0.0 ! ! D48 D(9,6,7,8) 0.0527 -DE/DX = 0.0 ! ! D49 D(1,14,15,16) 57.949 -DE/DX = 0.0 ! ! D50 D(1,14,15,17) 178.5451 -DE/DX = 0.0 ! ! D51 D(1,14,15,18) -62.3654 -DE/DX = 0.0 ! ! D52 D(19,14,15,16) -176.065 -DE/DX = 0.0 ! ! D53 D(19,14,15,17) -55.4689 -DE/DX = 0.0 ! ! D54 D(19,14,15,18) 63.6206 -DE/DX = 0.0 ! ! D55 D(23,14,15,16) -59.3168 -DE/DX = 0.0 ! ! D56 D(23,14,15,17) 61.2793 -DE/DX = 0.0 ! ! D57 D(23,14,15,18) -179.6312 -DE/DX = 0.0 ! ! D58 D(1,14,19,20) -60.6279 -DE/DX = 0.0 ! ! D59 D(1,14,19,21) 60.5702 -DE/DX = 0.0 ! ! D60 D(1,14,19,22) 179.4985 -DE/DX = 0.0 ! ! D61 D(15,14,19,20) 174.2199 -DE/DX = 0.0 ! ! D62 D(15,14,19,21) -64.5819 -DE/DX = 0.0 ! ! D63 D(15,14,19,22) 54.3464 -DE/DX = 0.0 ! ! D64 D(23,14,19,20) 57.2708 -DE/DX = 0.0 ! ! D65 D(23,14,19,21) 178.4689 -DE/DX = 0.0 ! ! D66 D(23,14,19,22) -62.6028 -DE/DX = 0.0 ! ! D67 D(1,24,25,26) -179.5927 -DE/DX = 0.0 ! ! D68 D(1,24,25,27) -60.3752 -DE/DX = 0.0 ! ! D69 D(1,24,25,28) 59.8381 -DE/DX = 0.0 ! ! D70 D(29,24,25,26) 56.5031 -DE/DX = 0.0 ! ! D71 D(29,24,25,27) 175.7206 -DE/DX = 0.0 ! ! D72 D(29,24,25,28) -64.0661 -DE/DX = 0.0 ! ! D73 D(30,24,25,26) -58.3045 -DE/DX = 0.0 ! ! D74 D(30,24,25,27) 60.9129 -DE/DX = 0.0 ! ! D75 D(30,24,25,28) -178.8738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C12H18\BESSELMAN\23-Jun-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C12H18 (R)-(1-ethyl-2-methylpropyl)-benzene\\0,1\C,0.0272894443,0. 0965341556,-0.1089290218\C,-0.0316711566,0.0355381091,1.4132319669\C,1 .1120638421,0.26930064,2.193812459\C,1.0606628185,0.2005443276,3.58578 92398\C,-0.1392775907,-0.1069732605,4.2313110095\C,-1.2837274651,-0.34 43091741,3.4702638952\C,-1.2263109845,-0.272569823,2.0765694616\H,-2.1 251157141,-0.4595272364,1.4927662839\H,-2.2239666254,-0.5867325901,3.9 592741851\H,-0.1797959738,-0.1619087543,5.3159491938\H,1.9600443315,0. 385846318,4.1678780207\H,2.0561454155,0.5043575059,1.7075863826\H,-0.9 758279969,-0.1640458761,-0.4794060834\C,0.3272188279,1.5444887308,-0.6 056809105\C,-0.7134850295,2.5482211005,-0.084244926\H,-0.7628804804,2. 5564729196,1.0084556508\H,-0.4739684737,3.5638935278,-0.4207717614\H,- 1.7149410591,2.3030040214,-0.4628449231\C,0.4211118204,1.6479957387,-2 .1359786819\H,1.220312736,1.0257669127,-2.5505148081\H,-0.5222613448,1 .348081877,-2.6106267349\H,0.6236755703,2.6834971714,-2.4344221074\H,1 .307292663,1.8301768737,-0.1934908455\C,1.0238921673,-0.9674494558,-0. 6670104185\C,0.5130492439,-1.7335181042,-1.8944224701\H,1.2538027395,- 2.4680137038,-2.2320585063\H,-0.4077893443,-2.2792013993,-1.6545307865 \H,0.2931602702,-1.0712538635,-2.7376442159\H,1.9851856734,-0.48883368 72,-0.9000374751\H,1.239246905,-1.6970812252,0.1217723671\\Version=EM6 4L-G09RevD.01\State=1-A\HF=-468.1273705\RMSD=1.812e-09\RMSF=2.950e-06\ ZeroPoint=0.2713648\Thermal=0.2839394\Dipole=0.0533403,-0.0023373,-0.0 830876\DipoleDeriv=0.0958312,0.0125334,0.0839622,0.0194623,0.0858089,- 0.009252,0.0254131,-0.0133877,0.1064703,-0.0620739,0.0026432,-0.025268 7,-0.0073212,-0.0765021,0.000149,-0.0533043,-0.0412711,0.3419053,0.034 3441,0.0342414,-0.083511,0.0449173,-0.128174,-0.009941,-0.0360058,-0.0 138147,-0.1556664,0.1121759,0.04114,0.096226,0.0486928,-0.093863,0.014 5481,0.0640088,0.0123613,0.0487491,-0.1026899,0.0113676,-0.0052956,0.0 03452,-0.1138725,-0.01054,-0.0048392,-0.0055103,0.0780017,0.1174424,0. 0509427,-0.0791341,0.0522449,-0.0769971,-0.0193412,-0.0573189,-0.03017 96,0.0151662,0.0452471,0.0453707,0.0803256,0.0301531,-0.1215224,0.0262 789,0.0872566,0.0259562,-0.1405863,-0.0424085,-0.0273815,-0.0789083,-0 .025707,0.0904851,-0.0181674,-0.0985777,-0.0205832,-0.0042906,-0.08035 51,-0.049141,0.0872318,-0.0469302,0.0938125,0.0237932,0.070484,0.02261 51,0.0023213,0.0629118,-0.0113663,0.0076739,-0.0119609,0.1068362,0.012 4358,0.0073117,0.0137728,-0.1399948,-0.0675057,-0.0352244,-0.096529,-0 .0370417,0.0976369,-0.0173343,-0.077647,-0.0116755,-0.014614,-0.050792 3,-0.0414325,0.0910222,-0.0414087,0.0903769,0.0232134,0.0839055,0.0211 395,0.0290921,-0.1264802,-0.0342218,-0.0632246,-0.0219536,-0.0095511,- 0.0104277,-0.0294649,-0.0052106,-0.039681,0.1087903,0.0064474,-0.01111 13,-0.0161022,0.1865664,-0.1066619,0.0051468,-0.0180723,0.0992715,0.10 21495,0.0142351,0.0395453,0.0733546,0.0187031,-0.0075858,0.0501612,-0. 0147373,0.0358816,0.0223705,0.0080842,0.0267577,0.0037122,0.0889849,-0 .0430177,0.0284132,-0.0258327,-0.1475587,0.0312886,-0.0326752,0.025555 ,-0.0043642,-0.1776017,0.0713857,0.0122206,0.0870503,0.0225032,-0.1170 559,-0.0050922,-0.0517851,-0.0702339,0.0237751,-0.0382886,-0.0676311,- 0.016939,0.0224252,0.1060949,0.0087016,0.0567029,0.0197246,0.0499727,0 .0822045,0.0174777,0.0082896,0.0263402,-0.0572288,0.1099081,0.0636009, 0.0915255,0.0028103,-0.0831203,0.0438711,-0.0647779,-0.0158579,-0.0951 647,-0.0576497,-0.0965908,-0.0597202,0.0405158,-0.0420756,-0.0293734,- 0.0099592,-0.0144804,0.0586188,-0.0322379,0.0113896,-0.0414753,-0.1648 577,0.1086851,0.0076022,0.0520076,-0.0277841,-0.1387278,-0.0196619,-0. 0680987,0.0064123,-0.0202497,-0.0111397,-0.0647542,-0.0195356,-0.03843 7,0.1243452,0.0054153,-0.0701036,0.0294903,0.1114537,0.0462111,0.00369 81,0.0292652,0.0259388,0.0992199,0.0183287,0.0475874,-0.0168681,0.0898 442,-0.03881,-0.0267284,-0.0203232,0.0655634,-0.0379089,0.1123583,0.05 15865,0.0932779,-0.0768904,-0.1094442,0.0406747,-0.0812801,-0.0205571, -0.0949726,-0.1108537,0.0039754,-0.0649248,-0.0043253,-0.0002402,0.050 4748,0.0235454,0.0218404,0.0351119,0.0167677,-0.0505244,0.0217846,-0.0 053682,0.1047755,-0.0324585,0.0818924,-0.0905973,-0.112166,-0.0721621, 0.0506827,-0.0983824,-0.027697,-0.030431,0.0279831,-0.0399127,-0.01637 45,0.0295879,0.0306147,-0.0437396,0.0261901,-0.0801105,0.0921385,-0.04 8,0.0751073,-0.0749904\Polar=116.5903059,5.9287191,92.4472597,-4.46332 16,-4.1724651,154.7529758\PG=C01 [X(C12H18)]\NImag=0\\0.56166510,0.032 57474,0.42004561,0.04684121,0.01701537,0.47689732,-0.09044116,-0.00471 998,0.00382922,0.64424840,-0.00472348,-0.07130906,0.00539746,0.1040353 4,0.21286355,-0.00624118,-0.00046511,-0.18252475,0.00076249,-0.0171721 6,0.61755362,0.00689105,0.00153828,-0.00567671,-0.24958479,-0.03764092 ,-0.11251724,0.67629708,0.00223202,0.00215662,-0.00045746,-0.04070220, -0.07408359,-0.02130111,0.12641651,0.16268536,-0.02616783,-0.00585565, -0.02053741,-0.05228617,-0.00702102,-0.18009124,-0.02887403,-0.0285377 9,0.69549454,-0.00492152,-0.00257512,-0.00154398,0.03829925,0.00874502 ,-0.02488736,-0.12526327,-0.01436198,-0.02513977,0.69305862,-0.0022215 7,0.00519200,-0.00054974,0.01089419,0.00861634,-0.00394657,-0.01738896 ,-0.06226569,0.00587826,0.12991479,0.16099702,-0.00296302,0.00003462,0 .00199070,-0.07304316,-0.01604958,-0.03224403,0.04043920,0.02082632,-0 .34422407,0.03391786,-0.01536970,0.69402220,-0.00108060,0.00041428,-0. 00001248,-0.06705955,-0.01449417,-0.00414664,0.02872745,0.00174292,0.0 7799140,-0.28077643,-0.05372889,0.05072334,0.64387535,-0.00013294,-0.0 0076580,-0.00002903,-0.01399036,-0.00976640,-0.00124685,0.00394916,0.0 0698773,0.01937707,-0.05667167,-0.07359905,0.01684348,0.12091420,0.157 09398,0.00085338,0.00008527,-0.00046451,-0.00358009,-0.00118243,0.0016 1546,0.02962134,0.00804466,-0.02239260,0.11559470,0.03189807,-0.174080 31,0.00416090,-0.02477338,0.74650213,-0.00375395,-0.00311331,0.0007113 7,0.02927946,0.00458319,0.03021342,-0.01548906,-0.00090737,-0.02729909 ,-0.05517963,-0.01551026,0.01906170,-0.27034466,-0.04413354,-0.1296035 5,0.69973573,-0.00283584,0.00718536,-0.00012058,0.00242284,0.00553509, 0.00844331,-0.00092331,-0.00706546,-0.00438691,-0.01344742,0.00444415, 0.00204938,-0.04692572,-0.06957708,-0.02491514,0.13489473,0.16326009,0 .00097368,0.00011737,0.00217879,0.07828477,0.01991306,-0.02026820,-0.0 2599628,-0.00400953,-0.05414312,-0.02977244,-0.00935092,0.06449215,-0. 06487183,-0.00973641,-0.19376883,-0.01848626,-0.02762745,0.68596452,0. 00238963,-0.00117173,0.00638343,-0.26714644,-0.05248723,0.11001708,-0. 05308520,-0.01337754,-0.02713584,-0.01983053,-0.00400703,0.02809483,0. 03656335,0.00792557,-0.02468852,-0.12594212,-0.01463327,-0.02480974,0. 67685369,-0.00186067,0.00512321,0.00178463,-0.04994169,-0.07682699,0.0 3054325,-0.01497556,0.00590879,-0.00824580,-0.00402632,-0.00906075,0.0 0807014,0.00969641,0.00962504,-0.00408657,-0.01720210,-0.06371323,0.00 610130,0.12675072,0.16194085,0.02764088,0.00788946,-0.01996915,0.04434 745,0.01426830,-0.16775106,0.01718083,0.00196158,0.06211018,0.02992217 ,0.00874810,-0.04921142,-0.07349093,-0.01562120,-0.03236187,0.04076083 ,0.02140525,-0.33824275,0.03724139,-0.01551602,0.69792667,-0.00014736, 0.00101895,-0.00268642,-0.01938311,-0.00457916,-0.01640653,-0.00308201 ,-0.00231761,0.00397712,0.00007736,0.00002353,0.00100523,0.00194872,-0 .00124747,0.00061236,0.00437121,0.00048184,0.00256920,-0.24556034,-0.0 4435763,-0.12123430,0.26055067,0.00092689,-0.00394026,-0.00048460,-0.0 0583092,0.00210236,-0.00450543,-0.00224466,0.00549223,0.00123805,0.000 02287,-0.00019922,0.00025669,-0.00126686,0.00670274,0.00066648,0.00171 018,0.00241782,0.00119706,-0.04429297,-0.04468269,-0.02411480,0.049746 53,0.03562957,0.00187482,0.00024590,0.00126106,0.01189071,0.00255418,0 .00940549,0.00273001,0.00090981,-0.00081263,0.00082344,0.00020976,-0.0 0059868,0.00207149,0.00101837,-0.00537004,-0.02842598,-0.00604675,-0.0 1270467,-0.12189443,-0.02439500,-0.13777687,0.13145439,0.02583279,0.14 565052,-0.00005225,-0.00000558,-0.00025240,0.00204354,-0.00122295,-0.0 0026990,0.00032741,0.00019967,-0.00080094,-0.00219908,-0.00199396,-0.0 0445643,-0.01798644,-0.00542854,0.01467545,-0.26626109,-0.05899442,0.1 0734412,0.00231749,0.00009895,-0.00133974,0.00065671,0.00104073,0.0003 8995,0.28152644,-0.00007327,-0.00003332,-0.00005715,-0.00116127,0.0069 9816,0.00048915,0.00021424,-0.00034288,-0.00017955,-0.00204808,0.00660 547,-0.00068124,-0.00412961,0.00134324,0.00304171,-0.05900603,-0.05055 490,0.02870070,-0.00123166,0.00189988,0.00012693,0.00106938,-0.0035642 3,-0.00009585,0.06531876,0.04207326,0.00136467,0.00032308,0.00014670,- 0.00154686,0.00021765,-0.00556477,-0.00080975,-0.00017853,-0.00092196, -0.00307439,-0.00035797,-0.00156662,-0.01619573,-0.00423396,0.01223041 ,0.10747160,0.02871400,-0.11653638,0.02956033,0.00745712,-0.00931147,- 0.00031858,-0.00028169,0.00102122,-0.11616718,-0.03132883,0.11953937,0 .00005325,0.00026329,-0.00005697,-0.00130500,-0.00014186,-0.00012486,- 0.00426753,-0.00269636,0.00142439,0.00386156,-0.00072736,0.02889519,-0 .05964103,-0.00635678,0.01015136,0.00582923,0.00208250,-0.02763229,-0. 00393258,-0.00255954,-0.00200406,0.00012980,-0.00000503,-0.00147168,0. 00077874,0.00108411,0.00056149,0.05755518,0.00028141,-0.00100301,0.000 04003,-0.00019401,-0.00074700,-0.00015196,-0.00275189,0.00634236,0.000 58749,0.00060968,0.00160528,0.00727297,-0.00635544,-0.03654460,0.01508 883,0.00076199,0.00229653,-0.00586281,-0.00250111,0.00676460,-0.000156 23,-0.00007186,0.00039446,-0.00031107,0.00111240,-0.00364543,-0.000070 18,0.00808114,0.02766260,0.00000296,-0.00004459,0.00004971,-0.00007983 ,-0.00008085,0.00067903,0.00281209,0.00090478,0.00093446,-0.00211616,0 .00002434,-0.01056414,0.01014920,0.01508313,-0.33731211,0.00337069,0.0 0143051,-0.01317179,-0.00345339,-0.00051934,0.00052474,0.00019071,0.00 009061,-0.00078795,-0.00022742,-0.00025653,0.00091231,-0.01089242,-0.0 1654008,0.35857153,0.00009354,-0.00005409,0.00024498,0.00182008,-0.001 36516,0.00075175,0.00446375,0.00040193,0.00246081,-0.24887038,-0.04460 220,-0.12264320,-0.01786385,-0.00397114,-0.01746915,-0.00281008,-0.002 41763,0.00409571,0.00021267,0.00006859,0.00094081,-0.00006024,0.000279 75,-0.00014146,-0.00105134,-0.00029568,-0.00094078,0.00079078,0.001045 99,0.00033360,0.26257908,0.00005546,0.00027891,0.00012796,-0.00149264, 0.00720050,0.00061991,0.00168696,0.00264358,0.00126617,-0.04453507,-0. 04483599,-0.02433312,-0.00532370,0.00129663,-0.00445641,-0.00233252,0. 00619294,0.00130895,0.00007005,-0.00017774,0.00021300,0.00028748,-0.00 117712,-0.00008920,-0.00035981,0.00028105,-0.00022431,0.00107858,-0.00 349679,-0.00011370,0.04973567,0.03585701,-0.00158518,-0.00034449,0.000 04253,0.00209401,0.00101939,-0.00538102,-0.02835244,-0.00598731,-0.012 37003,-0.12262619,-0.02424974,-0.13951116,0.01343105,0.00271417,0.0120 4083,0.00273264,0.00096765,-0.00086705,0.00094569,0.00022881,-0.000768 65,-0.00013069,-0.00008460,0.00009665,0.00078878,0.00017991,0.00050669 ,-0.00045955,-0.00029869,0.00087010,0.13283277,0.02597580,0.14483134,- 0.00011609,0.00051362,0.00137733,-0.01902755,-0.00555417,0.01385268,-0 .26567234,-0.05678044,0.10592558,0.00208072,-0.00003126,-0.00135925,0. 00208125,-0.00117524,-0.00008888,0.00022499,0.00016595,-0.00083575,-0. 00229540,-0.00182439,-0.00436254,-0.00110830,-0.00039686,0.00073686,-0 .00008580,0.00026663,0.00014152,-0.00000690,-0.00006991,-0.00012490,0. 00071404,0.00106691,0.00035171,0.28206621,0.00063821,-0.00311215,0.000 44747,-0.00476259,0.00170830,0.00258256,-0.05652965,-0.04965495,0.0271 1686,-0.00128605,0.00203557,0.00030693,-0.00114609,0.00702877,0.000493 54,0.00013378,-0.00023895,-0.00018334,-0.00194576,0.00598019,-0.000719 59,-0.00031887,0.00035263,0.00020388,0.00028234,-0.00123311,-0.0000247 4,-0.00013177,0.00030173,0.00000952,0.00110911,-0.00374746,-0.00013060 ,0.06324919,0.04099475,-0.00005596,-0.00020107,0.00035721,-0.01494723, -0.00371802,0.01240177,0.10519973,0.02710063,-0.11492525,0.03004760,0. 00740387,-0.00999934,-0.00152897,0.00016471,-0.00564662,-0.00082395,-0 .00014753,-0.00080731,-0.00308820,-0.00037966,-0.00168373,-0.00098332, -0.00022897,0.00048005,0.00014734,-0.00003338,0.00014778,0.00152204,0. 00040517,-0.00065040,-0.00030454,-0.00027189,0.00108827,-0.11516406,-0 .03034389,0.12011882,-0.25173591,-0.05269234,-0.07759833,-0.00040495,- 0.00006401,0.00023491,0.00069064,-0.00018202,-0.00003250,-0.00015833,- 0.00011380,0.00040483,0.00028627,0.00004679,0.00012161,0.00037633,0.00 023110,-0.00029823,0.00024976,0.00007036,0.00273829,0.00085692,0.00003 008,-0.00007503,0.00000884,0.00001608,-0.00006620,0.00006359,-0.000010 52,-0.00000239,0.00000408,0.00003804,-0.00004501,0.00012869,0.00008819 ,0.00014297,0.27681922,-0.05325275,-0.06113348,-0.02006620,0.00164995, 0.00032635,0.00106237,-0.00030882,0.00119038,0.00040642,-0.00000383,0. 00017534,0.00017212,0.00007973,0.00006702,0.00001442,0.00011648,-0.000 05965,-0.00007933,0.00018264,-0.00013168,0.00060825,0.00007315,0.00035 662,-0.00012269,0.00000999,-0.00003590,-0.00001492,0.00000775,0.000011 67,0.00000118,0.00003381,-0.00013538,0.00001613,0.00007461,-0.00020920 ,0.00000348,0.05739228,0.07249790,-0.07373011,-0.01851833,-0.07627193, -0.03143155,-0.00861748,-0.01627700,0.00236633,0.00072533,-0.00641120, -0.00181741,-0.00034088,0.00006872,0.00033614,0.00005409,0.00011224,0. 00010867,0.00006120,-0.00017879,-0.00270796,-0.00056264,0.00095191,0.0 0148357,0.00035605,0.00006445,0.00002047,-0.00000641,0.00000501,0.0001 0171,0.00002091,0.00000243,-0.00000741,0.00005089,-0.00058347,-0.00003 945,-0.00007815,0.00024693,0.07919176,0.02282825,0.09125635,-0.0815952 9,-0.01838815,0.00281644,-0.00114722,0.00041094,0.00392091,0.00094260, -0.00000391,-0.00170842,-0.00046145,-0.00016964,0.00025933,0.00004467, 0.00007474,-0.00021521,-0.00015586,0.00032981,0.00036179,-0.00032238,0 .00026562,0.00024153,0.00027722,-0.00032095,0.00002323,-0.00000391,-0. 00002598,-0.00002999,-0.00001310,-0.00009172,0.00005121,0.00001132,-0. 00006521,-0.00008607,-0.00078307,0.00038923,-0.00035850,-0.00880376,-0 .02963338,0.00967444,0.56525399,-0.01770695,-0.13358131,0.01339487,-0. 00108096,-0.00021628,0.01417809,-0.00022602,-0.00028088,-0.00234382,-0 .00043375,-0.00029819,0.00004326,-0.00006840,0.00014017,-0.00053366,0. 00038918,-0.00034861,0.00020245,0.00129216,-0.00115104,-0.00265797,-0. 00007533,0.00027209,0.00007010,0.00006511,0.00012724,-0.00021934,-0.00 004211,0.00005021,-0.00003963,-0.00003927,-0.00007172,-0.00021416,-0.0 0048507,0.00036127,0.00016211,-0.00373470,-0.01197650,0.00352054,0.020 28983,0.45120483,0.00356160,0.01820212,-0.08217473,0.00987457,0.031257 45,-0.01648158,0.00095745,0.00013159,-0.00030166,0.00032083,-0.0006285 6,0.00039042,0.00042141,0.00032683,-0.00016381,0.00066765,-0.00121912, -0.00087754,-0.00183752,-0.00034297,-0.00250883,0.00014179,0.00063753, 0.00006427,0.00005928,-0.00004460,-0.00028677,-0.00002383,0.00005256,0 .00001386,-0.00005681,0.00003209,0.00001238,-0.00042652,0.00032583,-0. 00026831,-0.00285141,-0.00996144,0.00345410,0.03966226,0.01716378,0.48 920020,0.00504243,-0.00097988,-0.00407414,0.00038695,0.00006232,-0.000 81076,-0.00045753,0.00029272,-0.00024710,-0.00004425,0.00002213,0.0003 0222,0.00020507,0.00003666,0.00007971,-0.00019063,-0.00004370,-0.00030 946,0.00038718,-0.00020585,0.00067044,-0.00012634,-0.00010692,-0.00002 498,-0.00001396,0.00000243,0.00004659,0.00000205,0.00000811,-0.0000038 8,0.00000963,-0.00001229,0.00003905,0.00008909,-0.00006428,0.00000609, 0.00064544,-0.00160634,-0.00010927,-0.13087374,0.04458904,0.02355329,0 .51986350,0.02101195,-0.02669504,-0.00851239,0.00117495,-0.00181682,0. 00035239,-0.00060566,-0.00029296,-0.00043376,-0.00001038,0.00004300,0. 00018194,0.00018211,0.00012844,0.00008015,0.00001773,-0.00019259,-0.00 042473,0.00052016,-0.00065542,0.00013489,0.00001900,0.00016812,0.00000 956,-0.00001431,-0.00000480,0.00002257,0.00001615,0.00002161,0.0000080 7,0.00000779,-0.00000957,0.00002550,0.00021235,-0.00001861,0.00001699, 0.00092494,0.00156600,-0.00054982,0.04512898,-0.12053534,-0.02327672,0 .04832264,0.53181257,-0.00761499,0.00459557,0.00470243,-0.00091057,0.0 0167027,0.00092052,-0.00030741,-0.00029651,-0.00026416,-0.00005408,-0. 00005554,-0.00005621,0.00014544,0.00002873,-0.00017299,-0.00000823,-0. 00021104,-0.00035716,0.00036397,-0.00010580,0.00033020,-0.00011286,0.0 0004032,0.00000822,-0.00000903,0.00003298,0.00000058,0.00000248,0.0000 1076,-0.00000515,-0.00000860,0.00002622,-0.00001740,0.00014488,0.00005 887,0.00005598,0.00015135,-0.00045658,0.00005317,0.02208781,-0.0202715 9,-0.09119427,0.01917047,-0.02627531,0.57995775,0.00049922,-0.00063349 ,-0.00016293,0.00035867,0.00052499,-0.00007136,-0.00009916,-0.00014313 ,0.00009764,0.00006535,-0.00007041,-0.00041528,-0.00017061,-0.00001639 ,-0.00001513,0.00002262,0.00011729,0.00035580,0.00008222,0.00012083,-0 .00036766,-0.00009400,-0.00016241,-0.00003780,-0.00001509,-0.00001951, 0.00001113,-0.00001454,-0.00001720,0.00000689,-0.00000872,0.00002144,- 0.00000030,-0.00008596,0.00007501,0.00001788,0.00002713,0.00006957,-0. 00008126,-0.00044998,-0.00160661,0.02385860,-0.05011249,-0.00054010,0. 00873276,0.05116065,-0.00050881,0.00076733,-0.00056502,0.00047899,-0.0 0158582,-0.00022056,0.00049309,-0.00013309,0.00029316,-0.00000132,-0.0 0000977,0.00004191,0.00000848,-0.00005861,-0.00000514,-0.00008353,-0.0 0002550,0.00018508,-0.00036281,-0.00039435,0.00049743,-0.00002150,-0.0 0001641,0.00000939,0.00002692,0.00001601,-0.00002460,-0.00001071,0.000 01820,-0.00004202,-0.00003593,0.00000074,-0.00003625,-0.00009449,0.000 00341,-0.00000793,0.00001609,-0.00001784,0.00008288,-0.00147857,0.0003 4538,-0.02239017,-0.00044600,-0.04935008,0.00077255,-0.00188650,0.0512 4708,0.00003012,0.00046671,-0.00033556,-0.00042921,0.00110757,-0.00058 313,0.00008523,0.00074231,0.00031196,0.00009750,-0.00002160,-0.0000694 5,-0.00013421,-0.00009229,-0.00010508,-0.00001435,0.00011434,0.0003235 8,-0.00036006,0.00081998,-0.00014182,-0.00000753,-0.00017927,-0.000026 32,0.00001006,-0.00001481,0.00000373,-0.00000326,-0.00001224,-0.000008 40,-0.00000605,-0.00000739,-0.00000433,-0.00001688,-0.00007709,-0.0000 0330,0.00004649,-0.00007596,-0.00004628,-0.00011877,0.00013382,-0.0096 3180,0.00925735,-0.00110348,-0.31714705,-0.01132057,-0.00045949,0.3447 4102,-0.00335074,0.00204040,0.00207083,-0.00005891,-0.00011157,0.00058 689,0.00000270,-0.00002245,-0.00011216,-0.00002308,-0.00001053,0.00008 007,0.00007005,0.00002403,-0.00002234,0.00004963,-0.00002922,-0.000110 05,-0.00011878,-0.00016759,-0.00003624,0.00008359,0.00012156,0.0000197 0,-0.00000048,0.00000470,-0.00001669,0.00000750,0.00000631,0.00000711, 0.00000076,-0.00000042,-0.00001155,0.00000873,0.00003337,0.00001750,0. 00033128,0.00028292,0.00017914,0.00532194,0.02267189,-0.00748227,-0.06 269537,-0.05661607,0.01836802,-0.00106724,-0.00006855,-0.00016666,0.06 578584,0.00423827,-0.00128085,-0.00221405,0.00006057,0.00010288,-0.000 85395,-0.00008373,0.00002040,0.00013089,0.00001393,0.00001378,-0.00001 319,-0.00001263,-0.00000224,0.00005760,0.00001267,0.00001353,-0.000000 61,0.00004461,0.00006201,0.00008167,0.00002937,0.00001286,-0.00002249, -0.00001965,-0.00000861,0.00003112,0.00000234,-0.00000739,0.00002694,0 .00002396,-0.00000305,0.00004051,0.00000576,-0.00003128,-0.00003419,0. 00002103,0.00043309,-0.00009608,-0.00611669,-0.02011398,0.00691905,-0. 05574713,-0.27073595,0.07491289,0.00034576,0.00141816,0.00019475,0.059 30568,0.29536919,0.00158305,-0.00136660,-0.00105902,-0.00003592,0.0003 6804,-0.00028395,0.00025743,0.00017164,0.00024931,0.00007692,0.0000006 0,-0.00006324,-0.00009478,-0.00004283,-0.00001491,-0.00001791,0.000052 04,0.00020286,-0.00035350,0.00022049,-0.00002230,0.00000480,-0.0000738 1,-0.00001657,0.00001428,-0.00000245,-0.00001160,-0.00000343,0.0000000 6,-0.00002038,-0.00002107,0.00000377,-0.00001992,-0.00004223,-0.000006 61,0.00000418,0.00017744,0.00023737,-0.00007909,-0.00341784,-0.0108272 8,0.00198444,0.01853885,0.07603334,-0.07504757,0.00830515,0.03124616,- 0.00826823,-0.02246619,-0.08247195,0.07781810,0.00026758,-0.00163002,0 .00001231,0.00002856,0.00019648,-0.00000146,-0.00015668,0.00001567,0.0 0011942,0.00010805,0.00002497,0.00006548,0.00002589,0.00000500,-0.0000 2465,0.00006963,-0.00001169,-0.00004805,-0.00024185,-0.00006710,-0.000 11684,0.00012849,0.00011508,0.00001256,0.00001056,0.00000367,-0.000015 90,0.00001635,0.00000626,-0.00000392,0.00000016,-0.00000293,0.00000724 ,0.00014383,-0.00001653,0.00001573,0.00071833,0.00106835,-0.00007584,- 0.02273606,-0.00534451,-0.00839208,-0.25907234,-0.05484582,-0.08162408 ,0.00227406,0.00048660,0.00038561,-0.00626162,-0.00173473,-0.00233047, 0.28477612,0.00118358,0.00189292,0.00067019,-0.00018852,0.00003818,-0. 00005544,0.00020558,0.00000975,0.00007572,-0.00002798,0.00000899,-0.00 011351,-0.00008929,-0.00002403,0.00000263,-0.00000775,0.00002534,0.000 10736,0.00001488,0.00002893,-0.00001938,-0.00002559,-0.00008786,0.0000 5298,0.00000671,0.00000591,-0.00000743,-0.00000930,-0.00000795,-0.0000 0451,0.00000094,-0.00000250,-0.00001013,-0.00008054,0.00000331,-0.0000 2305,-0.00046613,-0.00022741,-0.00036297,0.02116818,0.00491076,0.00854 881,-0.05484563,-0.06363904,-0.02069216,0.00086664,-0.00081586,0.00038 521,-0.02805075,-0.00633034,-0.01222159,0.05805405,0.06620938,-0.00045 106,0.00021580,0.00020155,0.00001744,-0.00012918,-0.00009788,-0.000023 87,0.00023889,-0.00014388,-0.00003443,0.00000442,0.00027503,0.00014607 ,0.00003054,0.00001909,0.00001928,-0.00007247,-0.00015709,-0.00022730, -0.00013177,0.00007890,0.00013260,0.00022737,0.00003982,0.00000655,0.0 0001348,-0.00001974,0.00001080,0.00001357,0.00000753,0.00001140,-0.000 01472,0.00000615,0.00002156,-0.00002493,-0.00000268,-0.00011198,0.0001 4106,0.00005432,0.01061973,0.00340484,0.00336455,-0.08180918,-0.020941 08,-0.08189381,-0.03109805,-0.00865805,-0.00985595,0.01086408,0.002002 83,0.00350493,0.08955981,0.02467622,0.08351574,-0.00081092,-0.00208304 ,0.00728669,0.00017763,-0.00124788,-0.00045070,-0.00025682,0.00022327, -0.00018160,-0.00003108,0.00020182,0.00026051,0.00022245,0.00000940,0. 00001523,-0.00004730,0.00007172,-0.00025576,-0.00005992,0.00015360,0.0 0042028,0.00002638,-0.00002422,0.00002679,0.00000325,-0.00001946,0.000 01462,0.00003002,-0.00002666,-0.00001387,-0.00000615,0.00001421,0.0000 1328,0.00038738,-0.00027851,0.00008406,0.00014439,0.00007140,0.0010407 3,-0.08101848,0.00033167,0.00241538,-0.00294970,0.00136009,0.02739190, -0.00332657,0.00330964,0.00259247,0.00060616,-0.00111004,-0.00026446,0 .00066055,-0.00033618,0.00090017,0.57828245,-0.00126665,-0.00306886,0. 03295942,-0.00165226,-0.00605322,0.00002957,-0.00043420,0.00010993,0.0 0042766,0.00001976,0.00028251,-0.00000661,-0.00000826,-0.00010358,0.00 025644,-0.00031394,0.00044155,0.00006823,0.00035703,0.00020292,0.00137 908,-0.00003029,-0.00023628,-0.00007576,-0.00004918,-0.00003334,0.0001 4893,0.00002073,-0.00003792,0.00002374,0.00003989,0.00000569,0.0000850 9,0.00027886,-0.00014543,-0.00005266,0.00041800,0.00109842,-0.00007449 ,-0.00083305,-0.07919473,0.00673540,0.00242359,0.00010044,-0.02360983, 0.00353573,-0.00320184,-0.00202631,0.00020155,0.00017866,-0.00136367,- 0.00068569,0.00057178,0.00065108,-0.00647865,0.58106997,0.00134593,0.0 0664149,-0.01244641,0.00004706,0.00022982,0.00012023,0.00014229,0.0000 8068,0.00012988,0.00000026,-0.00001295,-0.00006262,-0.00000178,0.00001 450,0.00005868,-0.00000728,0.00002207,-0.00003680,-0.00014289,0.000220 74,0.00018834,0.00001920,-0.00001929,-0.00002752,-0.00001632,-0.000009 18,0.00002816,0.00000067,-0.00000406,0.00001340,0.00001665,-0.00001846 ,0.00001870,-0.00001442,0.00000941,-0.00003749,-0.00045970,-0.00150069 ,0.00115365,0.00331916,0.00311789,-0.18179371,0.00599105,-0.00430982,- 0.01922289,0.00073541,-0.00039403,0.00037959,-0.00085224,0.00129279,0. 00061048,-0.00138925,0.00101874,0.00121057,-0.00013878,0.01398567,0.47 035330,-0.00037807,0.00076953,0.00035763,0.00005252,-0.00020102,0.0000 3133,-0.00000191,-0.00005354,0.00000286,-0.00000244,-0.00000845,0.0000 0249,0.00000447,-0.00000019,-0.00000301,0.00000153,0.00001705,-0.00000 752,0.00000730,-0.00003126,-0.00000335,0.00000368,0.00001726,-0.000002 90,-0.00000334,0.00000600,0.00000147,-0.00000008,0.00000148,0.00000371 ,0.00000165,0.00000419,0.00000334,-0.00000911,0.00003596,0.00000227,0. 00002180,0.00001404,0.00006136,-0.00096838,-0.00080514,-0.00036657,0.0 0098427,-0.00041538,0.00091534,0.00017220,0.00038601,-0.00000230,-0.00 003811,0.00013407,-0.00017002,0.00050414,-0.00013626,-0.00025304,-0.19 258876,0.11058239,0.07113261,0.20551024,-0.00037922,0.00008483,-0.0002 5989,0.00009592,0.00010998,0.00005309,0.00005449,0.00003644,-0.0000443 1,-0.00000593,-0.00000406,0.00001899,0.00000082,0.00000226,-0.00001561 ,0.00000585,-0.00000368,0.00001341,-0.00004059,0.00001802,-0.00008757, -0.00000451,-0.00000614,0.00000476,0.00000628,0.00000066,-0.00001136,- 0.00000072,-0.00000132,-0.00000749,-0.00000664,-0.00000096,-0.00001364 ,-0.00000175,-0.00000281,0.00000824,-0.00000312,0.00001517,-0.00000894 ,-0.00346001,0.00134525,0.00068092,-0.00032408,0.00023437,-0.00011628, 0.00026589,0.00043353,0.00005012,-0.00010215,0.00059328,0.00014460,0.0 0020396,-0.00008818,0.00006485,0.11214521,-0.13615074,-0.05578439,-0.1 2363068,0.14828533,0.00022137,-0.00066671,0.00066611,-0.00026374,-0.00 010497,0.00004532,0.00005029,0.00006814,0.00004284,0.00000198,0.000003 41,-0.00002426,-0.00002947,-0.00000569,0.00002109,-0.00002885,-0.00000 822,0.00005225,0.00000472,0.00001868,0.00007949,-0.00000865,-0.0000275 3,-0.00000646,-0.00000167,-0.00000488,0.00001111,-0.00000317,-0.000000 75,0.00000141,0.00000157,-0.00000645,-0.00000058,-0.00001691,-0.000028 50,-0.00003996,-0.00008843,0.00009047,-0.00002562,0.02529191,-0.020419 18,-0.00931707,-0.00096822,0.00185030,-0.00728303,0.00171994,-0.001542 78,-0.00076289,-0.00035276,0.00004220,0.00015650,0.00014827,0.00024746 ,0.00012007,0.07080501,-0.05498411,-0.08472153,-0.07794708,0.06108749, 0.09145808,0.00049502,-0.00009948,0.00024512,0.00023173,0.00019017,0.0 0006676,-0.00007224,-0.00001703,0.00011793,0.00005168,0.00000207,0.000 01277,-0.00000573,0.00000017,-0.00001421,0.00001547,-0.00001593,0.0000 0852,-0.00003879,-0.00000714,-0.00008199,0.00001006,0.00000594,-0.0000 0058,0.00000742,0.00000029,-0.00000941,0.00000242,0.00000216,-0.000006 10,-0.00000442,0.00000298,0.00000637,0.00002738,-0.00001493,0.00001077 ,0.00019462,0.00049619,-0.00041429,0.00127203,0.00102724,0.00012618,0. 00093589,0.00022779,0.00038297,0.00026218,-0.00002763,-0.00011673,-0.0 0004187,0.00006033,0.00000909,0.00049192,-0.00040910,-0.00034816,-0.24 223162,-0.06099133,-0.09282487,-0.01988721,-0.00789156,-0.00984737,0.2 6163140,0.00119576,0.00082915,0.00008492,-0.00003127,-0.00000288,0.000 05923,0.00002013,-0.00003171,0.00003814,0.00000405,-0.00001926,-0.0000 3221,-0.00002937,-0.00000485,-0.00001174,0.00001408,-0.00000998,0.0000 2944,0.00001297,-0.00002531,-0.00008450,-0.00001077,0.00001256,0.00001 300,0.00000470,0.00000648,-0.00000871,-0.00000287,0.00000449,-0.000004 54,-0.00000381,0.00000365,-0.00000742,-0.00002072,0.00001028,-0.000003 24,-0.00021326,0.00023616,-0.00011535,0.00260728,-0.00018881,0.0012749 5,-0.00069242,-0.00012858,-0.00012799,0.00024194,-0.00004083,0.0000916 9,-0.00013873,0.00000446,-0.00002661,0.00028974,0.00015568,-0.00028099 ,-0.06136759,-0.06967218,-0.02995679,0.01692908,0.00574658,0.00937951, 0.06855655,0.07090832,-0.00119033,-0.00127623,0.00168705,0.00043160,-0 .00013843,0.00005644,-0.00022032,0.00007450,0.00002931,0.00007589,0.00 008262,0.00012988,0.00007999,0.00000654,-0.00001587,0.00000512,-0.0000 0582,-0.00008672,-0.00008726,0.00001411,0.00003979,0.00003960,0.000019 40,-0.00001069,0.00000665,-0.00000396,-0.00000320,0.00001512,-0.000003 19,-0.00000803,-0.00000377,-0.00000049,0.00001651,0.00020032,-0.000081 19,0.00002841,0.00083540,0.00071650,-0.00004613,-0.03075874,-0.0099320 5,-0.01505161,-0.00163354,0.00057139,0.00154658,0.00033006,0.00033873, 0.00028085,0.00012315,-0.00004415,-0.00007064,0.00117721,-0.00020132,0 .00007736,-0.09315036,-0.03001906,-0.09448741,0.01059273,0.00470619,0. 00523602,0.10376008,0.03301522,0.10407854,0.00015290,0.00048487,0.0008 0958,0.00035049,-0.00018756,-0.00004070,-0.00000763,-0.00001480,0.0000 8546,0.00001346,0.00002677,0.00002420,0.00000795,0.00000282,0.00000611 ,-0.00000409,0.00000965,-0.00000026,-0.00001263,0.00000455,-0.00001482 ,-0.00000260,-0.00000672,-0.00001408,-0.00000354,-0.00000341,0.0000047 9,0.00000022,-0.00000460,0.00000399,0.00000128,0.00000182,0.00001073,0 .00000081,-0.00000456,0.00000384,0.00029878,0.00036163,-0.00015744,-0. 00154810,-0.00105069,0.00018352,-0.00004226,-0.00091943,0.00027773,-0. 00007584,0.00018235,-0.00017310,0.00011516,0.00038601,0.00037309,-0.00 006089,-0.00009782,0.00007155,-0.05887957,-0.04582175,0.01225374,0.005 45381,0.02391418,-0.00732911,-0.00473581,-0.02803460,0.00824402,0.0583 5737,0.00068004,0.00130429,0.00040365,-0.00008498,-0.00017367,-0.00031 399,-0.00006177,0.00001050,0.00015000,0.00001957,0.00001373,-0.0000239 0,-0.00002775,-0.00001045,0.00001980,-0.00001563,0.00000110,0.00004202 ,0.00008416,0.00004271,0.00012951,0.00001181,-0.00001387,-0.00002013,- 0.00001312,-0.00000074,0.00002886,-0.00000027,-0.00000476,0.00001864,0 .00001419,-0.00000177,0.00002995,-0.00001415,-0.00001212,-0.00003273,0 .00005677,0.00015849,-0.00013919,-0.00001832,-0.00224435,0.00015700,0. 00032344,0.00049782,-0.00124365,0.00011576,0.00038268,0.00002026,-0.00 023596,0.00072078,0.00002402,0.00002330,-0.00003420,0.00005684,-0.0462 5243,-0.28417468,0.06435949,-0.00387509,-0.01718114,0.00442961,-0.0011 1554,-0.00773714,0.00159573,0.05026239,0.30826909,-0.00026379,-0.00178 175,-0.00669049,0.00055225,0.00196793,0.00027965,0.00012898,-0.0000086 5,-0.00017961,0.00002307,-0.00008582,0.00001183,0.00000325,0.00002721, -0.00011625,0.00010508,-0.00016458,-0.00001717,-0.00015877,-0.00004811 ,-0.00051730,0.00001112,0.00008322,0.00003192,0.00002545,0.00001172,-0 .00006354,-0.00000584,0.00001796,-0.00001997,-0.00002391,0.00000014,-0 .00004331,-0.00006132,0.00004773,0.00003579,0.00022297,-0.00012258,0.0 0012306,0.00741455,0.03298886,-0.00970877,-0.00029249,0.00168546,0.001 22550,-0.00044072,-0.00014430,0.00032159,0.00035133,-0.00101274,-0.000 27915,0.00004650,-0.00019027,-0.00004336,0.01228394,0.06351326,-0.0648 4473,-0.00351194,-0.01144390,0.00296398,-0.00144324,-0.01397649,0.0035 1892,-0.01448557,-0.07025625,0.07244480,-0.00830781,-0.00338440,-0.002 20871,0.00028677,-0.00014725,-0.00124228,-0.00061152,0.00053000,-0.000 08929,0.00019809,0.00017449,0.00038848,0.00027867,-0.00000394,0.000025 17,0.00001214,0.00005296,-0.00032478,-0.00030501,-0.00006456,0.0004156 7,0.00017037,0.00004453,0.00002904,0.00001110,-0.00000139,0.00000811,0 .00005292,-0.00000718,-0.00002784,-0.00000780,0.00001637,0.00004186,0. 00077633,-0.00002076,-0.00020606,0.00063808,-0.00139968,0.00074494,-0. 24251103,-0.05656397,-0.08199516,-0.02243471,-0.00467259,-0.00777026,0 .00065590,-0.00037326,0.00036796,0.00093608,0.00026836,-0.00027923,-0. 00226706,0.00355023,0.00190630,0.00197277,0.00049663,0.00107159,0.0007 4470,0.00000149,-0.00062186,0.00139691,0.00025367,0.00087251,0.0002120 7,0.00037438,-0.00048578,0.26645428,-0.02885101,-0.01305111,-0.0101944 2,0.00071936,0.00097978,-0.00170218,-0.00072016,0.00003509,0.00001260, 0.00018047,0.00015675,0.00043868,0.00038135,0.00009552,-0.00000674,-0. 00005017,0.00003663,-0.00041780,-0.00047338,0.00015139,0.00057433,0.00 020824,-0.00003997,-0.00005803,0.00000003,-0.00002489,0.00000690,0.000 05974,-0.00003195,-0.00000902,-0.00001149,-0.00001202,0.00004166,0.000 70592,-0.00034501,0.00054593,-0.00135771,-0.00578185,0.00214047,-0.056 87277,-0.06484613,-0.02398548,0.02160167,0.00457209,0.00776482,-0.0009 5793,0.00073768,0.00006757,-0.00061272,0.00089357,0.00058624,0.0037745 0,-0.00250959,-0.00155605,0.00161277,0.00038689,0.00072908,-0.00036192 ,0.00003516,-0.00014016,0.00019480,0.00082250,0.00048034,0.00050678,0. 00035046,-0.00025711,0.06067233,0.07530299,0.00889645,0.00411719,0.003 18586,0.00058333,-0.00045875,0.00086888,-0.00004031,0.00026918,-0.0001 0051,0.00010910,-0.00008139,-0.00029106,-0.00021855,-0.00005799,0.0000 0578,0.00003394,0.00003400,0.00021148,0.00019992,0.00004006,-0.0001565 0,-0.00007841,-0.00004477,-0.00001566,-0.00000273,-0.00001549,0.000012 47,-0.00001926,0.00001218,-0.00000074,0.00000209,0.00003868,0.00001191 ,-0.00018769,0.00065747,-0.00047485,0.00088824,0.00215848,-0.00019082, -0.08270886,-0.02409467,-0.08250486,0.01152286,0.00244766,0.00421043,- 0.00005508,0.00079221,0.00045194,-0.00064942,0.00031402,0.00018738,0.0 0226047,-0.00164078,-0.00013060,-0.03051483,-0.00908277,-0.01666435,0. 00040451,-0.00041257,0.00142049,0.00049729,0.00065537,-0.00692401,0.00 014722,0.00041421,0.00132799,0.08890400,0.02477149,0.09563738,-0.11362 959,0.03260681,0.01314327,-0.00038581,0.00068871,0.00839448,0.00047389 ,0.00030550,-0.00304917,-0.00058699,-0.00065028,0.00083543,0.00056075, 0.00005727,-0.00035659,0.00021493,-0.00021253,-0.00014712,-0.00003963, 0.00050005,-0.00074314,0.00018269,0.00032983,0.00011275,0.00002942,0.0 0002296,-0.00011788,-0.00003598,0.00015464,0.00000553,-0.00004292,0.00 003079,-0.00013027,-0.00017126,0.00018023,0.00011684,-0.02104291,0.020 73382,0.01164961,0.00322679,0.00082360,-0.00534146,-0.00084260,-0.0017 5617,0.00079235,-0.00012107,0.00016597,0.00005697,0.00062444,-0.000655 43,0.00003516,0.00028789,0.00009127,0.00011362,0.00005031,-0.00034056, -0.00073930,0.00023552,0.00007773,0.00098956,-0.00060879,0.00043080,0. 00007304,-0.00004026,-0.00015499,0.00021978,0.00065841,-0.00198061,-0. 00035428,0.52783889,0.03282997,-0.10728977,-0.01554136,0.00211628,-0.0 0111903,-0.00962209,0.00102159,-0.00030671,-0.00000784,-0.00021410,-0. 00042485,0.00109653,0.00093130,0.00018726,0.00037644,-0.00040502,-0.00 033916,-0.00097037,-0.00115659,-0.00170305,0.00303505,0.00016177,0.000 26941,0.00006732,-0.00009239,0.00014490,0.00013887,-0.00000078,0.00013 568,0.00004931,0.00003685,-0.00006755,0.00011971,-0.00001245,0.0006089 6,-0.00019941,-0.00306667,0.00322558,0.00109428,0.02120998,-0.02330641 ,-0.00871372,-0.00226453,-0.00405401,0.00246777,-0.00015892,0.00016926 ,-0.00007976,0.00116786,-0.00086574,-0.00055931,0.00008238,-0.00001529 ,0.00012047,0.00049269,0.00049697,0.00011495,0.00048520,-0.00061157,0. 00077786,-0.00023494,-0.00001216,0.00007531,-0.00001751,0.00014160,-0. 00061708,0.00042768,0.00179078,-0.00066990,0.04011869,0.50931551,0.016 56951,-0.01541385,-0.08393052,0.02246176,-0.02065265,-0.01694059,0.000 21267,-0.00059158,-0.00057339,0.00030297,0.00070145,0.00065839,0.00064 381,0.00007803,-0.00043365,-0.00017529,0.00129363,-0.00085627,-0.00156 394,-0.00063473,-0.00198035,0.00029621,-0.00040416,0.00005024,0.000046 15,0.00007090,-0.00024096,0.00002407,-0.00006460,-0.00002505,-0.000047 13,-0.00009242,0.00004186,0.00005601,-0.00033918,-0.00002199,-0.003666 09,0.00425327,0.00239743,-0.00829384,0.00318981,0.00490147,0.00159341, 0.00328284,-0.00064554,-0.00002900,0.00008178,0.00008622,-0.00055569,0 .00108369,0.00050951,0.00028442,-0.00036163,-0.00014012,-0.00092893,0. 00065319,0.00051448,-0.00007916,0.00059086,-0.00014662,-0.00018166,0.0 0020320,-0.00009904,-0.00012438,-0.00010292,-0.00019649,0.00075342,0.0 0060447,0.00006542,0.00260773,-0.07161741,0.51644221,0.00735753,0.0095 6813,0.01914782,-0.00259564,0.00337904,-0.00008481,-0.00030680,-0.0003 1072,0.00065198,0.00021452,-0.00010657,-0.00025677,-0.00018022,0.00000 149,0.00024256,-0.00000301,-0.00033530,0.00006216,0.00039706,-0.000055 78,0.00087440,-0.00015758,0.00016231,-0.00007620,-0.00004185,-0.000016 74,0.00011823,0.00000621,0.00001617,0.00001215,0.00002733,0.00001900,0 .00006824,0.00022774,0.00019454,-0.00001197,0.00104457,0.00121355,0.00 121801,-0.00123190,-0.00036530,0.00082855,0.00035825,0.00051174,-0.000 41359,0.00007594,-0.00012062,-0.00005063,-0.00018031,0.00021836,0.0000 0590,-0.00000258,-0.00005659,-0.00001909,-0.00078922,0.00011121,-0.000 08983,0.00050742,-0.00030282,-0.00029825,0.00011021,0.00014722,0.00010 488,0.00018218,-0.00013525,-0.00017025,0.00026597,0.00004363,0.0001514 3,-0.09418340,-0.01928688,-0.03318732,0.56557026,-0.00478528,-0.012511 46,-0.01923257,0.00087710,-0.00209581,0.00033119,-0.00001085,0.0005550 3,0.00010236,-0.00002334,0.00020436,-0.00030120,-0.00018693,-0.0000893 6,-0.00007064,0.00007233,0.00010799,0.00019656,0.00013158,0.00014947,- 0.00050137,-0.00003779,-0.00003487,0.00000374,0.00000188,-0.00000026,- 0.00002315,-0.00001235,-0.00001887,0.00000199,-0.00000606,0.00000158,- 0.00002978,-0.00015141,-0.00022188,0.00007911,-0.00188001,0.00158116,- 0.00022220,0.00018370,-0.00056951,-0.00108617,0.00014899,-0.00011044,0 .00041489,-0.00007585,0.00008091,0.00004994,0.00007273,-0.00008039,0.0 0002801,0.00007855,-0.00004198,-0.00004042,-0.00050121,-0.00082612,0.0 0029184,-0.00020253,-0.00117051,0.00017387,0.00009055,-0.00010934,0.00 008728,0.00002707,0.00010659,-0.00008546,0.00023707,-0.00001939,0.0001 3565,-0.01922036,-0.10664757,-0.04293657,-0.02186373,0.54775565,0.0018 6282,-0.00772372,-0.01032557,0.00073470,-0.00083672,-0.00039190,0.0002 7486,-0.00006300,-0.00022470,-0.00013114,-0.00005983,0.00024201,0.0002 1583,0.00003716,0.00001276,-0.00009801,0.00003957,-0.00021196,-0.00018 330,-0.00019645,0.00023849,0.00005473,-0.00002222,-0.00002403,-0.00001 043,0.00001134,0.00000737,-0.00000371,0.00000029,0.00001638,0.00000204 ,0.00001205,0.00001115,-0.00010569,0.00000653,-0.00012006,-0.00149471, 0.00020251,0.00067684,-0.00022646,-0.00004025,0.00059027,-0.00001416,0 .00027859,-0.00041194,0.00003728,-0.00003621,-0.00005497,-0.00009037,0 .00012788,0.00008519,-0.00006579,0.00003755,0.00004888,0.00038004,-0.0 0069654,0.00044374,0.00053049,0.00032215,0.00031629,-0.00094296,0.0001 0906,-0.00017379,-0.00026259,-0.00041857,-0.00043812,-0.00014076,-0.00 015883,-0.00021084,-0.03318307,-0.04024014,-0.15126974,-0.02469683,-0. 04503751,0.51561248,-0.00104152,-0.00086236,-0.00226548,0.00059428,-0. 00029892,-0.00001411,-0.00002617,0.00003191,0.00005540,0.00002027,0.00 001658,0.00001849,0.00000392,-0.00000886,-0.00002053,0.00002816,0.0000 5677,0.00000730,-0.00007622,0.00001855,-0.00015490,0.00005141,-0.00002 040,-0.00001022,-0.00000232,-0.00000104,-0.00000748,0.00000039,-0.0000 0053,0.00001027,0.00000317,0.00000165,0.00001042,-0.00001867,-0.000020 16,-0.00000287,0.00063141,-0.00002408,0.00005391,0.00027489,0.00001129 ,0.00009567,-0.00001327,-0.00006636,0.00004431,-0.00001306,0.00001982, 0.00001855,0.00002028,-0.00001500,-0.00000058,0.00001530,-0.00001009,0 .00000153,-0.00007396,0.00004069,-0.00010369,-0.00008568,0.00001303,0. 00005404,0.00009519,-0.00005225,0.00004962,0.00002544,0.00004924,0.000 05145,0.00002868,0.00009661,-0.00000260,0.00902244,-0.00977991,-0.0042 6139,-0.17202485,0.11950065,0.05391462,0.18414966,-0.00207195,0.000443 25,-0.00287588,0.00046735,-0.00080026,0.00019615,0.00009955,0.00006187 ,-0.00018053,-0.00002297,0.00002993,0.00003569,0.00002066,-0.00000117, -0.00006065,0.00001209,0.00006949,-0.00000750,-0.00013941,-0.00001514, -0.00024441,0.00002416,-0.00002904,0.00002798,0.00001770,0.00000658,-0 .00003939,0.00000190,-0.00000392,-0.00001919,-0.00001667,-0.00000503,- 0.00003703,-0.00000536,-0.00002333,0.00003805,-0.00017002,0.00011574,0 .00009937,0.00023890,0.00021722,-0.00000155,-0.00006107,-0.00005972,0. 00006753,-0.00000282,0.00001835,-0.00001370,0.00002297,-0.00006047,0.0 0001281,0.00000526,0.00000609,0.00000282,0.00000009,-0.00030024,0.0001 1961,0.00020979,-0.00007204,-0.00000510,-0.00022255,0.00008983,-0.0000 2938,-0.00003236,-0.00016594,-0.00008813,-0.00002861,-0.00001710,-0.00 005497,0.01125025,-0.01141878,-0.00411297,0.11945118,-0.16573351,-0.05 095487,-0.13118679,0.17732036,-0.00300840,-0.00200400,-0.00360866,0.00 062814,-0.00092948,0.00033881,0.00003774,0.00008309,-0.00021154,-0.000 03101,0.00003990,0.00006849,0.00004534,0.00000850,-0.00009753,-0.00001 840,0.00008681,-0.00001096,-0.00006602,0.00001946,-0.00026748,0.000005 49,-0.00003933,0.00002456,0.00001918,0.00000794,-0.00003969,0.00000058 ,-0.00000728,-0.00001895,-0.00001782,-0.00001392,-0.00003394,-0.000020 89,-0.00004004,0.00003860,-0.00029992,0.00025019,-0.00001889,0.0004939 5,-0.00005401,-0.00075343,-0.00014255,-0.00023508,0.00022440,-0.000024 02,0.00004992,0.00001581,0.00008595,-0.00011613,-0.00001524,0.00003034 ,0.00000931,-0.00001177,-0.00013835,0.00019066,-0.00024064,-0.00019243 ,0.00002433,0.00004611,0.00027967,-0.00005986,0.00008116,0.00005793,0. 00010371,0.00018112,-0.00003052,-0.00004184,0.00005346,0.01956693,-0.0 1792710,-0.00814047,0.05322915,-0.05065515,-0.07219483,-0.05750158,0.0 5894969,0.07666806,0.00034615,0.00099015,0.00017165,0.00025200,-0.0000 6542,0.00007313,-0.00010531,-0.00003347,0.00003891,0.00005725,0.000002 91,0.00002863,0.00000777,0.00000852,-0.00003466,0.00002158,0.00004347, -0.00002254,-0.00009310,0.00001713,-0.00010315,0.00005216,-0.00002492, 0.00001966,0.00001400,-0.00000493,-0.00001884,0.00000811,-0.00000175,- 0.00000876,-0.00000352,-0.00000203,0.,0.00006619,0.00003719,0.00002207 ,0.00075315,-0.00030134,-0.00006787,0.00020838,0.00016467,0.00009754,- 0.00000569,-0.00003484,0.00003332,0.00000339,-0.00000204,-0.00001031,0 .00000846,-0.00002542,-0.00000080,0.00001219,-0.00001522,0.00000084,-0 .00002306,0.00005710,0.00005345,-0.00003100,0.00000975,-0.00007382,0.0 0003053,-0.00002645,-0.00000193,0.00001916,-0.00000749,0.00000597,-0.0 0001176,0.00019921,0.00000820,-0.01020727,-0.00559356,0.00187118,-0.23 182798,-0.10709884,0.05114366,-0.01843594,-0.01152777,0.00528286,0.251 22954,-0.00189507,0.00069426,0.00074344,0.00023866,0.00012000,-0.00002 537,-0.00012117,-0.00006706,0.00008889,0.00007805,-0.00000558,0.000055 90,0.00002986,0.00000677,0.00000336,0.00003146,0.00001435,-0.00004161, -0.00012136,-0.00000050,-0.00002755,0.00007623,-0.00000796,-0.00001724 ,-0.00000036,-0.00000105,-0.00000216,0.00001044,0.00000370,0.00000375, 0.00000306,0.00000362,0.00001743,0.00007354,0.00005226,0.00003066,0.00 107790,-0.00043380,-0.00001676,0.00019021,-0.00017641,0.00029829,0.000 01306,0.00001197,-0.00006572,0.00002876,-0.00002231,-0.00002608,0.0000 0713,0.00002211,0.00000353,0.00004947,-0.00003548,0.00000814,-0.000492 90,-0.00004191,0.00006235,0.00030951,0.00002102,-0.00021217,-0.0000066 7,0.00000198,0.00005136,0.00012644,-0.00013761,-0.00009410,0.00014164, 0.00017156,-0.00001262,-0.01382179,-0.00908065,0.00325023,-0.10680003, -0.11316632,0.03096373,0.01925073,0.01280488,-0.00522168,0.11970014,0. 11942000,-0.00122918,0.00096936,0.00108704,-0.00011169,0.00016235,0.00 008532,-0.00015820,-0.00004601,-0.00000469,0.00004707,-0.00000459,0.00 002200,0.00002361,0.00000508,-0.00000015,0.00001647,0.00001495,-0.0000 5294,0.00000517,0.00006912,0.00002812,0.00004377,-0.00003343,-0.000011 67,0.00000055,-0.00000393,0.00000116,0.00000912,0.00000067,-0.00000092 ,0.00000154,0.00000317,0.00000565,0.00008462,0.00005241,0.00004107,0.0 0059929,0.00010018,0.00026413,-0.00017045,-0.00008348,-0.00007441,0.00 008403,0.00001323,0.00011996,-0.00002281,0.00000699,0.00001396,-0.0000 0313,-0.00002045,-0.00000906,0.00001756,-0.00002460,-0.00001297,0.0003 4599,0.00012268,-0.00005273,-0.00031163,-0.00002631,-0.00003339,0.0000 8963,-0.00005287,0.00000217,-0.00006707,0.00010814,0.00008375,0.000176 79,0.00005822,0.00007092,-0.02462439,-0.01514324,0.00553385,0.05198043 ,0.03125580,-0.06318197,0.00723277,0.00531217,-0.00314883,-0.05474312, -0.03114021,0.06797689,0.00019137,-0.00017127,0.00048078,-0.00005572,- 0.00008231,0.00007225,0.00000628,-0.00004860,-0.00006971,-0.00000320,- 0.00001605,0.00004762,0.00003294,0.00000861,-0.00001276,-0.00001027,0. 00001553,-0.00003679,-0.00004044,-0.00000671,0.00001162,0.00001742,-0. 00001487,0.00001010,0.00000685,0.00000077,-0.00000798,0.00000273,0.000 00261,-0.00000637,-0.00000391,-0.00000111,-0.00000769,0.00002794,0.000 04472,-0.00000016,0.00000573,-0.00020037,0.00016839,0.00005069,0.00004 548,-0.00036865,-0.00002258,-0.00011740,0.00020060,-0.00004915,0.00003 978,0.00002819,0.00002299,-0.00007022,-0.00001730,-0.00002587,0.000014 67,-0.00000198,0.00097873,-0.00003892,-0.00007656,-0.00063113,-0.00055 337,0.00004715,-0.00013265,0.00030593,-0.00004051,-0.00020479,0.000146 78,0.00011535,-0.00000022,-0.00000147,-0.00003804,-0.00275323,0.007786 39,-0.00867543,-0.06073026,0.03212553,-0.03874218,-0.00430305,0.014064 13,-0.01864402,0.00695151,-0.01790187,0.02246061,0.06050922,0.00007453 ,0.00104658,0.00073799,-0.00004889,0.00014209,-0.00002411,0.00001349,- 0.00010219,-0.00007471,-0.00001018,-0.00004619,0.00007370,0.00006087,0 .00002088,0.00000246,-0.00002509,0.00000715,-0.00006591,-0.00001410,-0 .00003411,0.00010762,0.00001537,-0.00000359,-0.00000346,-0.00000129,-0 .00000103,0.00000512,0.00000272,0.00000211,0.00000198,0.00000111,0.000 00379,0.00000569,0.00002401,0.00004611,-0.00000822,0.00000743,0.000116 44,0.00027211,-0.00006198,0.00011457,-0.00020385,0.00004995,0.00002022 ,0.00003772,-0.00003081,0.00002980,0.00001964,-0.00002202,0.00000890,0 .00001569,-0.00001236,0.00000027,-0.00000692,-0.00012950,-0.00159392,- 0.00026142,-0.00035539,-0.00142149,-0.00024902,-0.00006484,-0.00071638 ,0.00001476,-0.00004271,-0.00013306,-0.00000850,0.00000564,0.00000755, 0.00008179,-0.00320847,0.01278091,-0.01458416,0.03285095,-0.15071487,0 .12615952,0.00272455,-0.01338012,0.01638113,0.00390802,-0.01020925,0.0 1108027,-0.03441416,0.16441067,-0.00080332,0.00086282,0.00127079,0.000 26119,0.00007915,0.00009348,-0.00002249,-0.00019956,-0.00002960,0.0000 3788,-0.00005670,0.00016198,0.00010170,0.00003127,-0.00001693,-0.00005 310,0.00001651,-0.00008358,-0.00005895,-0.00008843,0.00008732,0.000009 42,0.00001513,-0.00000827,0.00000566,0.00001022,-0.00000253,0.00000501 ,0.00000780,-0.00000960,-0.00000761,0.00000025,0.00000896,0.00005488,0 .00012523,0.00000579,0.00065804,-0.00014658,0.00001926,0.00007356,-0.0 0011010,-0.00062535,-0.00003838,-0.00017128,0.00022077,-0.00005569,0.0 0007945,0.00008941,0.00004471,-0.00007903,-0.00002602,0.00003103,-0.00 000733,-0.00002390,0.00036484,0.00068035,-0.00051783,-0.00076110,0.000 05964,0.00019063,0.00055368,-0.00020546,0.00017124,-0.00000735,0.00049 600,0.00043986,0.00007545,0.00005654,0.00011180,-0.00495316,0.01690733 ,-0.02117650,-0.03844079,0.12448580,-0.20299099,0.00140571,-0.00675760 ,0.00932159,-0.00117910,0.00443533,-0.00574573,0.04482343,-0.13669125, 0.22125472,-0.01962217,-0.00649934,0.00379868,-0.00089182,0.00100768,- 0.00064600,-0.00069017,-0.00028072,0.00016300,0.00021654,0.00004567,0. 00010872,0.00005618,0.00002407,0.00006404,0.00008203,-0.00016402,-0.00 007502,-0.00010591,-0.00004686,0.00058749,0.00013992,0.00012231,-0.000 01663,-0.00001783,-0.00000816,0.00004442,0.00003215,0.00002111,0.00000 873,0.00001548,-0.00000050,0.00005399,0.00043549,0.00015255,0.00007816 ,-0.00198949,0.00233044,0.00198604,0.00069311,-0.00232644,0.00074977,0 .00037873,0.00003122,0.00006405,0.00003193,-0.00008573,-0.00007462,0.0 0004676,0.00007713,-0.00000334,0.00020564,-0.00021807,-0.00000719,-0.0 0026624,0.00043858,0.00024402,0.00030137,0.00001452,-0.00106886,0.0003 1378,-0.00023881,0.00008599,0.00027795,-0.00014287,-0.00015118,0.00050 332,0.00108198,0.00013494,-0.23905753,-0.09708570,0.04812489,-0.009472 61,-0.00533986,0.00229745,0.00077015,-0.00016486,-0.00022170,0.0005009 6,-0.00097563,-0.00207197,0.00011648,0.00036971,0.00010070,0.26097292, 0.02092417,0.00784464,-0.00511326,0.00048980,-0.00036238,0.00084153,-0 .00051601,-0.00020785,0.00005098,0.00011406,0.00016025,-0.00017928,-0. 00019625,-0.00001444,-0.00006856,0.00005553,0.00015020,0.00016273,0.00 024347,0.00035611,-0.00061201,-0.00004698,-0.00010647,0.00001162,0.000 02602,-0.00002498,-0.00002587,0.00001023,-0.00004451,-0.00001931,-0.00 000245,-0.00000882,-0.00000176,0.00016422,-0.00004541,-0.00028125,0.00 293504,-0.00237141,-0.00139912,0.00129322,0.00121724,0.00060064,0.0001 1896,0.00019646,-0.00006978,-0.00002943,0.00005000,0.00003495,-0.00009 396,0.00004948,0.00002478,-0.00017004,-0.00005372,-0.00003921,0.000412 50,-0.00032199,0.00037756,0.00018815,-0.00023889,0.00047760,0.00009080 ,-0.00003280,-0.00015273,-0.00010962,0.00008192,-0.00001115,-0.0004727 9,0.00000992,-0.00033560,-0.09706080,-0.09800749,0.02585212,-0.0143169 7,-0.00833624,0.00336011,0.00025579,0.00005401,0.00035845,-0.00078655, -0.00083487,-0.00344398,0.00065925,0.00068347,-0.00004649,0.10565653,0 .11046750,0.00880278,0.00326920,-0.00229879,0.00023096,-0.00064411,0.0 0063781,0.00041463,0.00001040,-0.00008307,-0.00012558,0.00018719,-0.00 010658,-0.00014460,-0.00002705,-0.00009231,-0.00008306,0.00014663,0.00 022885,0.00007856,0.00004210,-0.00045710,-0.00004800,-0.00009803,0.000 00331,0.00001675,-0.00000927,-0.00002678,-0.00001617,-0.00006160,-0.00 000308,-0.00000936,0.00000046,-0.00003840,-0.00013847,-0.00041547,-0.0 0030531,0.00040863,-0.00072127,-0.00068719,0.00029331,0.00125263,0.000 49639,-0.00018255,-0.00004346,-0.00014958,0.00004070,-0.00000143,-0.00 001244,-0.00000683,-0.00003956,0.00002635,-0.00006902,0.00006128,0.000 01700,-0.00077569,0.00020420,0.00018879,-0.00021516,0.00047963,-0.0006 1256,0.00000273,0.00000793,-0.00005789,0.00016087,-0.00011581,0.000085 13,-0.00031954,-0.00036815,-0.00013215,0.04997740,0.02666308,-0.062095 24,-0.02540289,-0.01431123,0.00638099,0.00060888,0.00057894,0.00116679 ,-0.00248377,-0.00317208,-0.00448357,0.00027345,0.00097825,0.00126312, -0.05359440,-0.02509864,0.06631164,-0.00445982,0.01628050,-0.01318980, 0.00107735,0.00079118,-0.00102222,0.00041328,-0.00013822,0.00008174,0. 00002894,0.00000730,0.00016048,0.00010596,0.00004856,-0.00007465,-0.00 014294,-0.00000320,-0.00002289,-0.00021308,-0.00036459,0.00005955,-0.0 0001290,0.00004286,-0.00003353,-0.00000344,0.00003620,-0.00000534,-0.0 0000649,-0.00000708,-0.00000158,-0.00001546,-0.00000338,0.00000377,-0. 00010635,-0.00010307,0.00004087,-0.00080368,0.00046830,0.00025464,-0.0 0295392,0.00025406,0.00156693,0.00060895,0.00094493,-0.00043605,0.0000 1202,-0.00000573,0.00002878,-0.00020586,0.00034246,0.00013789,0.000079 70,-0.00008592,-0.00001801,-0.00018309,-0.00007701,0.00048381,0.000118 58,-0.00010198,-0.00038760,0.00018327,-0.00015097,-0.00001621,0.000148 96,-0.00000622,-0.00006625,0.00020335,0.00021196,0.00012608,-0.0596571 4,0.03050133,-0.03407894,-0.00261700,0.00784865,-0.01105633,0.00037967 ,-0.00023279,0.00059437,0.00020214,0.00070055,0.00029460,0.00004557,-0 .00166656,-0.00222585,0.00602289,-0.01983590,0.02230545,0.06175052,0.0 0371848,-0.01611347,0.01246618,0.00016123,0.00011564,0.00182510,-0.000 16976,0.00058896,0.00007096,-0.00001676,0.00018414,-0.00071570,-0.0004 7360,-0.00016480,0.00005482,0.00029501,-0.00007052,0.00043259,0.000326 53,0.00031788,-0.00079786,-0.00010144,-0.00003747,0.00001251,-0.000022 64,0.00000061,-0.00001708,-0.00002382,-0.00001981,0.00002230,0.0000255 6,-0.00001621,-0.00002182,-0.00010338,-0.00044584,0.00000814,0.0005842 1,-0.00065742,-0.00019756,0.00375972,-0.00120601,-0.00149050,-0.000615 58,-0.00107411,0.00069589,0.00002191,-0.00004618,-0.00010941,0.0003196 1,-0.00039686,-0.00021048,0.00003813,0.00004616,0.00002257,-0.00006183 ,0.00021124,-0.00041760,-0.00001287,-0.00000835,-0.00024037,0.00017066 ,-0.00009990,0.00003802,0.00005080,-0.00005627,0.00005349,-0.00010708, 0.00014269,0.00002261,0.03049307,-0.16399705,0.12671938,-0.00381523,0. 01195596,-0.01518318,0.00025889,0.00084820,0.00078179,0.00041378,0.000 87228,0.00068832,-0.00162148,-0.00108531,-0.00378901,0.00220408,-0.010 30894,0.01124523,-0.03569621,0.18052076,0.00287910,-0.00938926,0.00691 263,0.00163437,-0.00247683,-0.00022074,0.00008795,-0.00066652,-0.00035 616,-0.00004529,-0.00000950,0.00013940,0.00018001,0.00001728,0.0000078 7,-0.00013516,0.00003378,-0.00021739,-0.00007750,-0.00039672,0.0005445 0,-0.00003602,-0.00001879,-0.00000375,-0.00002249,0.00005052,0.0000219 3,-0.00000353,0.00001350,0.00000975,0.00001295,-0.00003703,0.00002957, 0.00005791,0.00004908,-0.00006403,0.00026772,0.00000559,-0.00008760,0. 00148803,-0.00098183,-0.00075384,-0.00019477,-0.00071798,0.00029225,-0 .00005161,0.00005033,0.00003733,0.00013613,-0.00024028,-0.00003232,-0. 00001665,0.00004266,-0.00000775,0.00017139,-0.00012284,-0.00025534,-0. 00021494,-0.00007699,0.00014617,0.00006202,-0.00000690,0.00005482,-0.0 0004192,0.00007970,0.00008335,-0.00003923,0.00001645,-0.00003666,-0.03 495062,0.12880444,-0.18228856,-0.00549669,0.01689539,-0.02245744,0.000 71252,0.00004206,0.00058389,-0.00010241,0.00005898,0.00147705,-0.00199 342,-0.00379389,-0.00345388,-0.00076415,0.00474492,-0.00516412,0.03649 630,-0.13196932,0.20505908\\0.00000553,-0.00000229,-0.00000078,0.00000 080,-0.00000015,0.00000193,0.00000408,0.00000201,-0.00000367,0.0000063 0,0.00000348,0.00000112,0.00000468,-0.00000053,0.00000347,0.00000111,- 0.00000245,0.00000335,0.00000152,-0.00000300,-0.00000183,0.00000204,-0 .00000274,0.00000268,0.00000513,-0.00000374,0.00000266,0.00000544,0.00 000068,0.00000062,0.00000335,0.00000407,-0.00000146,0.00000077,0.00000 467,-0.00000170,0.00000005,-0.00000314,0.00000002,-0.00000651,0.000000 39,-0.00000500,-0.00000522,-0.00000295,0.00000177,-0.00000406,-0.00000 002,0.00000021,-0.00000738,-0.00000068,0.00000057,-0.00000331,-0.00000 368,0.00000088,-0.00000508,0.00000085,0.00000105,-0.00000470,0.0000019 9,-0.00000152,-0.00000363,-0.00000115,-0.00000032,-0.00000664,0.000000 37,-0.00000108,-0.00000315,0.00000208,-0.00000255,-0.00000174,0.000002 88,0.00000255,0.00000074,-0.00000154,-0.00000278,0.00000262,0.00000238 ,-0.00000071,0.00000311,-0.00000119,0.00000198,0.00000065,-0.00000194, 0.00000032,0.00000079,0.00000337,-0.00000098,0.00000271,0.00000195,-0. 00000078\\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 24 minutes 24.2 seconds. File lengths (MBytes): RWF= 163 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:43:04 2019.