Entering Link 1 = C:\G09W\l1.exe PID= 3828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\ lkr_da_ts_optfreq.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- D-A TS opt & freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2418 0.71224 -0.29465 C -0.42513 1.43017 0.52038 H -1.80649 1.2143 -1.0972 H -0.31073 2.51523 0.39154 H -0.05251 1.03852 1.47831 C -1.24289 -0.71045 -0.2947 C -0.42721 -1.42965 0.52028 H -1.8082 -1.21152 -1.09744 H -0.31496 -2.51501 0.39207 H -0.05388 -1.03834 1.4781 C 1.49095 -0.67963 -0.25311 C 1.492 0.67753 -0.25303 H 1.96563 -1.25207 0.55692 H 1.26789 -1.25075 -1.16528 H 1.27024 1.24923 -1.1652 H 1.96744 1.24923 0.5571 The following ModRedundant input section has been read: B 7 11 D B 2 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3589 estimate D2E/DX2 ! ! R2 R(1,3) 1.1023 estimate D2E/DX2 ! ! R3 R(1,6) 1.4227 estimate D2E/DX2 ! ! R4 R(1,12) 2.7343 estimate D2E/DX2 ! ! R5 R(1,15) 2.7123 estimate D2E/DX2 ! ! R6 R(2,4) 1.0987 estimate D2E/DX2 ! ! R7 R(2,5) 1.0999 estimate D2E/DX2 ! ! R8 R(2,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R9 R(2,15) 2.3975 estimate D2E/DX2 ! ! R10 R(2,16) 2.3997 estimate D2E/DX2 ! ! R11 R(4,12) 2.6538 estimate D2E/DX2 ! ! R12 R(5,12) 2.3481 estimate D2E/DX2 ! ! R13 R(6,7) 1.359 estimate D2E/DX2 ! ! R14 R(6,8) 1.1023 estimate D2E/DX2 ! ! R15 R(6,11) 2.7343 estimate D2E/DX2 ! ! R16 R(6,14) 2.7118 estimate D2E/DX2 ! ! R17 R(7,9) 1.0987 estimate D2E/DX2 ! ! R18 R(7,10) 1.1 estimate D2E/DX2 ! ! R19 R(7,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R20 R(7,13) 2.3997 estimate D2E/DX2 ! ! R21 R(7,14) 2.3972 estimate D2E/DX2 ! ! R22 R(9,11) 2.6545 estimate D2E/DX2 ! ! R23 R(10,11) 2.3478 estimate D2E/DX2 ! ! R24 R(11,12) 1.3572 estimate D2E/DX2 ! ! R25 R(11,13) 1.0996 estimate D2E/DX2 ! ! R26 R(11,14) 1.0991 estimate D2E/DX2 ! ! R27 R(12,15) 1.0991 estimate D2E/DX2 ! ! R28 R(12,16) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2595 estimate D2E/DX2 ! ! A2 A(2,1,6) 121.9239 estimate D2E/DX2 ! ! A3 A(3,1,6) 117.0687 estimate D2E/DX2 ! ! A4 A(3,1,12) 121.9418 estimate D2E/DX2 ! ! A5 A(3,1,15) 98.662 estimate D2E/DX2 ! ! A6 A(6,1,12) 89.3166 estimate D2E/DX2 ! ! A7 A(6,1,15) 101.4601 estimate D2E/DX2 ! ! A8 A(1,2,4) 120.9315 estimate D2E/DX2 ! ! A9 A(1,2,5) 122.5345 estimate D2E/DX2 ! ! A10 A(1,2,16) 124.6479 estimate D2E/DX2 ! ! A11 A(4,2,5) 114.7411 estimate D2E/DX2 ! ! A12 A(4,2,15) 85.3228 estimate D2E/DX2 ! ! A13 A(4,2,16) 88.4214 estimate D2E/DX2 ! ! A14 A(5,2,15) 110.2343 estimate D2E/DX2 ! ! A15 A(5,2,16) 67.7941 estimate D2E/DX2 ! ! A16 A(15,2,16) 45.576 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.9207 estimate D2E/DX2 ! ! A18 A(1,6,8) 117.0638 estimate D2E/DX2 ! ! A19 A(1,6,11) 89.3102 estimate D2E/DX2 ! ! A20 A(1,6,14) 101.4517 estimate D2E/DX2 ! ! A21 A(7,6,8) 120.265 estimate D2E/DX2 ! ! A22 A(8,6,11) 121.9356 estimate D2E/DX2 ! ! A23 A(8,6,14) 98.6546 estimate D2E/DX2 ! ! A24 A(6,7,9) 120.9414 estimate D2E/DX2 ! ! A25 A(6,7,10) 122.5243 estimate D2E/DX2 ! ! A26 A(6,7,13) 124.6458 estimate D2E/DX2 ! ! A27 A(9,7,10) 114.7327 estimate D2E/DX2 ! ! A28 A(9,7,13) 88.4534 estimate D2E/DX2 ! ! A29 A(9,7,14) 85.3784 estimate D2E/DX2 ! ! A30 A(10,7,13) 67.7868 estimate D2E/DX2 ! ! A31 A(10,7,14) 110.2265 estimate D2E/DX2 ! ! A32 A(13,7,14) 45.5822 estimate D2E/DX2 ! ! A33 A(6,11,9) 46.819 estimate D2E/DX2 ! ! A34 A(6,11,10) 49.5809 estimate D2E/DX2 ! ! A35 A(6,11,12) 90.6899 estimate D2E/DX2 ! ! A36 A(6,11,13) 115.9087 estimate D2E/DX2 ! ! A37 A(7,11,12) 109.9724 estimate D2E/DX2 ! ! A38 A(9,11,10) 42.9031 estimate D2E/DX2 ! ! A39 A(9,11,12) 133.7838 estimate D2E/DX2 ! ! A40 A(9,11,13) 75.8001 estimate D2E/DX2 ! ! A41 A(9,11,14) 72.804 estimate D2E/DX2 ! ! A42 A(10,11,12) 98.8152 estimate D2E/DX2 ! ! A43 A(10,11,13) 70.2037 estimate D2E/DX2 ! ! A44 A(10,11,14) 113.5181 estimate D2E/DX2 ! ! A45 A(12,11,13) 121.3463 estimate D2E/DX2 ! ! A46 A(12,11,14) 121.3207 estimate D2E/DX2 ! ! A47 A(13,11,14) 115.3708 estimate D2E/DX2 ! ! A48 A(1,12,4) 46.8218 estimate D2E/DX2 ! ! A49 A(1,12,5) 49.5804 estimate D2E/DX2 ! ! A50 A(1,12,11) 90.6832 estimate D2E/DX2 ! ! A51 A(1,12,16) 115.9056 estimate D2E/DX2 ! ! A52 A(2,12,11) 109.9658 estimate D2E/DX2 ! ! A53 A(4,12,5) 42.9122 estimate D2E/DX2 ! ! A54 A(4,12,11) 133.7871 estimate D2E/DX2 ! ! A55 A(4,12,15) 72.8017 estimate D2E/DX2 ! ! A56 A(4,12,16) 75.8026 estimate D2E/DX2 ! ! A57 A(5,12,11) 98.8168 estimate D2E/DX2 ! ! A58 A(5,12,15) 113.5311 estimate D2E/DX2 ! ! A59 A(5,12,16) 70.1986 estimate D2E/DX2 ! ! A60 A(11,12,15) 121.3287 estimate D2E/DX2 ! ! A61 A(11,12,16) 121.3504 estimate D2E/DX2 ! ! A62 A(15,12,16) 115.3549 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.2822 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 163.6614 estimate D2E/DX2 ! ! D3 D(3,1,2,16) -112.3118 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 169.5187 estimate D2E/DX2 ! ! D5 D(6,1,2,5) -26.5377 estimate D2E/DX2 ! ! D6 D(6,1,2,16) 57.4891 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -0.0039 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -170.0976 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -44.0893 estimate D2E/DX2 ! ! D10 D(2,1,6,14) -64.0811 estimate D2E/DX2 ! ! D11 D(3,1,6,7) 170.106 estimate D2E/DX2 ! ! D12 D(3,1,6,8) 0.0124 estimate D2E/DX2 ! ! D13 D(3,1,6,11) 126.0206 estimate D2E/DX2 ! ! D14 D(3,1,6,14) 106.0289 estimate D2E/DX2 ! ! D15 D(12,1,6,7) 44.0848 estimate D2E/DX2 ! ! D16 D(12,1,6,8) -126.0088 estimate D2E/DX2 ! ! D17 D(12,1,6,11) -0.0006 estimate D2E/DX2 ! ! D18 D(12,1,6,14) -19.9923 estimate D2E/DX2 ! ! D19 D(15,1,6,7) 64.0741 estimate D2E/DX2 ! ! D20 D(15,1,6,8) -106.0195 estimate D2E/DX2 ! ! D21 D(15,1,6,11) 19.9887 estimate D2E/DX2 ! ! D22 D(15,1,6,14) -0.003 estimate D2E/DX2 ! ! D23 D(3,1,12,4) 78.3879 estimate D2E/DX2 ! ! D24 D(3,1,12,5) 137.0508 estimate D2E/DX2 ! ! D25 D(3,1,12,11) -121.927 estimate D2E/DX2 ! ! D26 D(3,1,12,16) 112.3249 estimate D2E/DX2 ! ! D27 D(6,1,12,4) -159.6839 estimate D2E/DX2 ! ! D28 D(6,1,12,5) -101.021 estimate D2E/DX2 ! ! D29 D(6,1,12,11) 0.0011 estimate D2E/DX2 ! ! D30 D(6,1,12,16) -125.7469 estimate D2E/DX2 ! ! D31 D(12,2,15,1) 111.1024 estimate D2E/DX2 ! ! D32 D(1,6,7,9) -169.5694 estimate D2E/DX2 ! ! D33 D(1,6,7,10) 26.5262 estimate D2E/DX2 ! ! D34 D(1,6,7,13) -57.4831 estimate D2E/DX2 ! ! D35 D(8,6,7,9) 0.2136 estimate D2E/DX2 ! ! D36 D(8,6,7,10) -163.6908 estimate D2E/DX2 ! ! D37 D(8,6,7,13) 112.2999 estimate D2E/DX2 ! ! D38 D(1,6,11,9) 159.666 estimate D2E/DX2 ! ! D39 D(1,6,11,10) 101.0153 estimate D2E/DX2 ! ! D40 D(1,6,11,12) 0.0011 estimate D2E/DX2 ! ! D41 D(1,6,11,13) 125.7496 estimate D2E/DX2 ! ! D42 D(8,6,11,9) -78.4189 estimate D2E/DX2 ! ! D43 D(8,6,11,10) -137.0695 estimate D2E/DX2 ! ! D44 D(8,6,11,12) 121.9163 estimate D2E/DX2 ! ! D45 D(8,6,11,13) -112.3352 estimate D2E/DX2 ! ! D46 D(11,7,14,6) -111.1184 estimate D2E/DX2 ! ! D47 D(6,11,12,1) -0.0006 estimate D2E/DX2 ! ! D48 D(6,11,12,2) 22.835 estimate D2E/DX2 ! ! D49 D(6,11,12,4) 20.5294 estimate D2E/DX2 ! ! D50 D(6,11,12,5) 49.1305 estimate D2E/DX2 ! ! D51 D(6,11,12,15) -75.4384 estimate D2E/DX2 ! ! D52 D(6,11,12,16) 121.2566 estimate D2E/DX2 ! ! D53 D(7,11,12,1) -22.8381 estimate D2E/DX2 ! ! D54 D(7,11,12,2) -0.0025 estimate D2E/DX2 ! ! D55 D(7,11,12,4) -2.3082 estimate D2E/DX2 ! ! D56 D(7,11,12,5) 26.2929 estimate D2E/DX2 ! ! D57 D(7,11,12,15) -98.276 estimate D2E/DX2 ! ! D58 D(7,11,12,16) 98.419 estimate D2E/DX2 ! ! D59 D(9,11,12,1) -20.5489 estimate D2E/DX2 ! ! D60 D(9,11,12,2) 2.2867 estimate D2E/DX2 ! ! D61 D(9,11,12,4) -0.0189 estimate D2E/DX2 ! ! D62 D(9,11,12,5) 28.5822 estimate D2E/DX2 ! ! D63 D(9,11,12,15) -95.9867 estimate D2E/DX2 ! ! D64 D(9,11,12,16) 100.7083 estimate D2E/DX2 ! ! D65 D(10,11,12,1) -49.1337 estimate D2E/DX2 ! ! D66 D(10,11,12,2) -26.2981 estimate D2E/DX2 ! ! D67 D(10,11,12,4) -28.6037 estimate D2E/DX2 ! ! D68 D(10,11,12,5) -0.0026 estimate D2E/DX2 ! ! D69 D(10,11,12,15) -124.5715 estimate D2E/DX2 ! ! D70 D(10,11,12,16) 72.1235 estimate D2E/DX2 ! ! D71 D(13,11,12,1) -121.2649 estimate D2E/DX2 ! ! D72 D(13,11,12,2) -98.4293 estimate D2E/DX2 ! ! D73 D(13,11,12,4) -100.7349 estimate D2E/DX2 ! ! D74 D(13,11,12,5) -72.1338 estimate D2E/DX2 ! ! D75 D(13,11,12,15) 163.2973 estimate D2E/DX2 ! ! D76 D(13,11,12,16) -0.0077 estimate D2E/DX2 ! ! D77 D(14,11,12,1) 75.4119 estimate D2E/DX2 ! ! D78 D(14,11,12,2) 98.2475 estimate D2E/DX2 ! ! D79 D(14,11,12,4) 95.9418 estimate D2E/DX2 ! ! D80 D(14,11,12,5) 124.5429 estimate D2E/DX2 ! ! D81 D(14,11,12,15) -0.026 estimate D2E/DX2 ! ! D82 D(14,11,12,16) -163.331 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241798 0.712236 -0.294650 2 6 0 -0.425125 1.430170 0.520383 3 1 0 -1.806495 1.214301 -1.097202 4 1 0 -0.310732 2.515234 0.391541 5 1 0 -0.052507 1.038523 1.478306 6 6 0 -1.242888 -0.710454 -0.294698 7 6 0 -0.427209 -1.429650 0.520283 8 1 0 -1.808204 -1.211515 -1.097439 9 1 0 -0.314960 -2.515010 0.392074 10 1 0 -0.053878 -1.038338 1.478103 11 6 0 1.490953 -0.679634 -0.253106 12 6 0 1.491997 0.677528 -0.253034 13 1 0 1.965635 -1.252073 0.556924 14 1 0 1.267888 -1.250752 -1.165283 15 1 0 1.270235 1.249234 -1.165201 16 1 0 1.967437 1.249229 0.557103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358919 0.000000 3 H 1.102289 2.138074 0.000000 4 H 2.142089 1.098659 2.479131 0.000000 5 H 2.159687 1.099931 3.120995 1.851598 0.000000 6 C 1.422691 2.432152 2.160173 3.427084 2.760338 7 C 2.432149 2.859821 3.392516 3.948703 2.673965 8 H 2.160117 3.392456 2.425817 4.283474 3.844425 9 H 3.427205 3.948802 4.283734 5.030246 3.725101 10 H 2.760130 2.673683 3.844248 3.724844 2.076861 11 C 3.067076 2.953120 3.895209 3.724087 2.886541 12 C 2.734332 2.200000 3.446852 2.653766 2.348052 13 H 3.856334 3.593257 4.800843 4.404747 3.188835 14 H 3.303006 3.590976 3.941186 4.370171 3.738019 15 H 2.712293 2.397536 3.077679 2.554537 2.963473 16 H 3.363485 2.399676 4.120741 2.611558 2.230064 6 7 8 9 10 6 C 0.000000 7 C 1.358959 0.000000 8 H 1.102288 2.138166 0.000000 9 H 2.142224 1.098655 2.479420 0.000000 10 H 2.159647 1.099964 3.121068 1.851535 0.000000 11 C 2.734331 2.200000 3.446771 2.654465 2.347820 12 C 3.067218 2.953230 3.895231 3.724722 2.886305 13 H 3.363514 2.399703 4.120730 2.612144 2.229952 14 H 2.711796 2.397184 3.077090 2.555213 2.963051 15 H 3.303626 3.591461 3.941658 4.371211 3.738090 16 H 3.856437 3.593338 4.800858 4.405231 3.188560 11 12 13 14 15 11 C 0.000000 12 C 1.357162 0.000000 13 H 1.099617 2.145629 0.000000 14 H 1.099091 2.144921 1.858184 0.000000 15 H 2.145033 1.099125 3.115418 2.499988 0.000000 16 H 2.145690 1.099639 2.501302 3.115427 1.858069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.241798 0.712236 -0.294650 2 6 0 -0.425125 1.430170 0.520383 3 1 0 -1.806495 1.214301 -1.097202 4 1 0 -0.310732 2.515234 0.391541 5 1 0 -0.052507 1.038523 1.478306 6 6 0 -1.242888 -0.710454 -0.294698 7 6 0 -0.427209 -1.429650 0.520283 8 1 0 -1.808204 -1.211515 -1.097439 9 1 0 -0.314960 -2.515010 0.392074 10 1 0 -0.053878 -1.038338 1.478103 11 6 0 1.490953 -0.679634 -0.253106 12 6 0 1.491997 0.677528 -0.253034 13 1 0 1.965635 -1.252073 0.556924 14 1 0 1.267888 -1.250752 -1.165283 15 1 0 1.270235 1.249234 -1.165201 16 1 0 1.967437 1.249229 0.557103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3196508 3.7945967 2.4168543 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9697296472 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.107453584812 A.U. after 14 cycles Convg = 0.4624D-08 -V/T = 1.0050 ********************************************************************** 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) Virtual (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 -- -1.36490 -1.17903 -1.11581 -0.88813 -0.80713 Alpha occ. eigenvalues -- -0.68737 -0.62040 -0.58472 -0.53732 -0.51325 Alpha occ. eigenvalues -- -0.50276 -0.46202 -0.45513 -0.43831 -0.42431 Alpha occ. eigenvalues -- -0.33280 -0.32735 Alpha virt. eigenvalues -- 0.02105 0.04184 0.10182 0.15066 0.15442 Alpha virt. eigenvalues -- 0.15581 0.16172 0.16756 0.16921 0.18908 Alpha virt. eigenvalues -- 0.19080 0.19142 0.20778 0.20782 0.21365 Alpha virt. eigenvalues -- 0.21645 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160006 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176960 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878437 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.894289 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.886894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159971 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.176996 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878435 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.894275 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886917 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221274 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221325 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.893262 0.000000 0.000000 0.000000 14 H 0.000000 0.888829 0.000000 0.000000 15 H 0.000000 0.000000 0.888843 0.000000 16 H 0.000000 0.000000 0.000000 0.893286 Mulliken atomic charges: 1 1 C -0.160006 2 C -0.176960 3 H 0.121563 4 H 0.105711 5 H 0.113106 6 C -0.159971 7 C -0.176996 8 H 0.121565 9 H 0.105725 10 H 0.113083 11 C -0.221274 12 C -0.221325 13 H 0.106738 14 H 0.111171 15 H 0.111157 16 H 0.106714 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038443 2 C 0.041857 6 C -0.038406 7 C 0.041811 11 C -0.003365 12 C -0.003454 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3907 Y= -0.0002 Z= 0.1419 Tot= 0.4157 N-N= 1.419697296472D+02 E-N=-2.398433666536D+02 KE=-2.139967013894D+01 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 -0.000035111 -0.000036193 -0.000011705 2 6 -0.018632108 0.007374848 0.007509003 3 1 0.000001487 -0.000001268 -0.000015822 4 1 -0.000020562 0.000011612 0.000036170 5 1 0.000001605 -0.000001357 0.000020169 6 6 0.000008071 0.000010278 -0.000000006 7 6 -0.018713124 -0.007306671 0.007542689 8 1 -0.000008089 -0.000009496 0.000000145 9 1 0.000003158 0.000001539 0.000000754 10 1 -0.000005393 -0.000008025 0.000012027 11 6 0.018705407 0.007274743 -0.007540615 12 6 0.018710413 -0.007265202 -0.007535702 13 1 -0.000006987 -0.000002556 -0.000003476 14 1 0.000010109 -0.000002501 -0.000012911 15 1 -0.000014422 -0.000023821 0.000005543 16 1 -0.000004456 -0.000015930 -0.000006263 ------------------------------------------------------------------- Cartesian Forces: Max 0.018713124 RMS 0.006187557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005734034 RMS 0.001195276 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011282 RMS(Int)= 0.00032764 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241882 0.712375 -0.294599 2 6 0 -0.425512 1.430436 0.520495 3 1 0 -1.806556 1.214428 -1.097174 4 1 0 -0.310860 2.515267 0.391577 5 1 0 -0.052698 1.038696 1.478309 6 6 0 -1.242840 -0.710400 -0.294683 7 6 0 -0.427131 -1.429660 0.520272 8 1 0 -1.808128 -1.211451 -1.097450 9 1 0 -0.314888 -2.515027 0.392040 10 1 0 -0.053789 -1.038386 1.478096 11 6 0 1.491080 -0.679737 -0.253130 12 6 0 1.492158 0.677341 -0.253092 13 1 0 1.965731 -1.252182 0.556905 14 1 0 1.267982 -1.250815 -1.165274 15 1 0 1.270269 1.249032 -1.165145 16 1 0 1.967413 1.249109 0.556958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358841 0.000000 3 H 1.102289 2.137942 0.000000 4 H 2.141976 1.098464 2.479046 0.000000 5 H 2.159594 1.099936 3.120899 1.851458 0.000000 6 C 1.422775 2.432225 2.160262 3.427020 2.760304 7 C 2.432313 2.860096 3.392660 3.948738 2.674101 8 H 2.160165 3.392483 2.425880 4.283392 3.844377 9 H 3.427378 3.949104 4.283885 5.030296 3.725275 10 H 2.760286 2.673997 3.844396 3.724924 2.077083 11 C 3.067373 2.953751 3.895468 3.724337 2.886892 12 C 2.734579 2.200692 3.447092 2.654137 2.348384 13 H 3.856595 3.593857 4.801072 4.404983 3.189227 14 H 3.303272 3.591496 3.941427 4.370344 3.738260 15 H 2.712333 2.397907 3.077769 2.554742 2.963500 16 H 3.363451 2.400061 4.120703 2.611711 2.230249 6 7 8 9 10 6 C 0.000000 7 C 1.358995 0.000000 8 H 1.102288 2.138175 0.000000 9 H 2.142280 1.098665 2.479447 0.000000 10 H 2.159668 1.099958 3.121073 1.851529 0.000000 11 C 2.734407 2.200015 3.446792 2.654441 2.347849 12 C 3.067208 2.953170 3.895172 3.724624 2.886292 13 H 3.363578 2.399715 4.120748 2.612122 2.229970 14 H 2.711863 2.397177 3.077110 2.555179 2.963041 15 H 3.303451 3.591265 3.941458 4.371006 3.737932 16 H 3.856253 3.593186 4.800639 4.405090 3.188477 11 12 13 14 15 11 C 0.000000 12 C 1.357078 0.000000 13 H 1.099611 2.145559 0.000000 14 H 1.099049 2.144788 1.858159 0.000000 15 H 2.144919 1.099048 3.115316 2.499848 0.000000 16 H 2.145596 1.099531 2.501292 3.115270 1.857861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.243517 -0.709489 -0.294608 2 6 0 0.428806 -1.429433 0.520486 3 1 0 1.809348 -1.210237 -1.097183 4 1 0 0.316659 -2.514525 0.391568 5 1 0 0.055089 -1.038554 1.478300 6 6 0 1.241190 0.713285 -0.294692 7 6 0 0.423824 1.430659 0.520263 8 1 0 1.805321 1.215639 -1.097459 9 1 0 0.309075 2.515765 0.392031 10 1 0 0.051386 1.038525 1.478087 11 6 0 -1.492651 0.676310 -0.253139 12 6 0 -1.490596 -0.680766 -0.253101 13 1 0 -1.968623 1.247659 0.556896 14 1 0 -1.270872 1.247902 -1.165283 15 1 0 -1.267388 -1.251943 -1.165154 16 1 0 -1.964530 -1.253630 0.556949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3192614 3.7941396 2.4165598 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9671500402 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.107425024479 A.U. after 16 cycles Convg = 0.3745D-08 -V/T = 1.0050 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 -0.000045672 -0.000077028 -0.000023473 2 6 -0.018595038 0.007248072 0.007538495 3 1 -0.000002948 -0.000013531 -0.000025500 4 1 -0.000023046 0.000137679 0.000025078 5 1 0.000011182 -0.000002181 0.000015892 6 6 0.000056981 -0.000011448 0.000052153 7 6 -0.018818097 -0.007266002 0.007507641 8 1 -0.000004979 -0.000005727 -0.000000682 9 1 0.000001267 0.000011476 -0.000003376 10 1 0.000002149 -0.000001631 0.000008622 11 6 0.018751421 0.007271021 -0.007540664 12 6 0.018704537 -0.007275839 -0.007543530 13 1 -0.000010729 -0.000009546 0.000003675 14 1 -0.000001806 -0.000026158 -0.000034222 15 1 -0.000039697 0.000003270 -0.000035995 16 1 0.000014475 0.000017572 0.000055885 ------------------------------------------------------------------- Cartesian Forces: Max 0.018818097 RMS 0.006190570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005745800 RMS 0.001193817 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011281 RMS(Int)= 0.00032764 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241750 0.712182 -0.294636 2 6 0 -0.425048 1.430179 0.520372 3 1 0 -1.806420 1.214237 -1.097212 4 1 0 -0.310659 2.515252 0.391508 5 1 0 -0.052418 1.038571 1.478299 6 6 0 -1.242972 -0.710593 -0.294647 7 6 0 -0.427595 -1.429916 0.520395 8 1 0 -1.808265 -1.211642 -1.097412 9 1 0 -0.315089 -2.515043 0.392110 10 1 0 -0.054069 -1.038512 1.478106 11 6 0 1.491115 -0.679447 -0.253164 12 6 0 1.492123 0.677630 -0.253058 13 1 0 1.965610 -1.251954 0.556779 14 1 0 1.267922 -1.250550 -1.165227 15 1 0 1.270330 1.249297 -1.165192 16 1 0 1.967534 1.249338 0.557083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358955 0.000000 3 H 1.102289 2.138083 0.000000 4 H 2.142145 1.098669 2.479158 0.000000 5 H 2.159708 1.099925 3.121000 1.851592 0.000000 6 C 1.422775 2.432316 2.160221 3.427257 2.760494 7 C 2.432222 2.860096 3.392544 3.949004 2.674279 8 H 2.160205 3.392599 2.425880 4.283625 3.844573 9 H 3.427141 3.948837 4.283652 5.030296 3.725180 10 H 2.760095 2.673820 3.844200 3.725019 2.077083 11 C 3.067067 2.953059 3.895149 3.723989 2.886528 12 C 2.734408 2.200015 3.446872 2.653741 2.348081 13 H 3.856150 3.593105 4.800624 4.404606 3.188752 14 H 3.302832 3.590779 3.940986 4.369966 3.737861 15 H 2.712361 2.397529 3.077700 2.554502 2.963463 16 H 3.363549 2.399687 4.120759 2.611536 2.230082 6 7 8 9 10 6 C 0.000000 7 C 1.358881 0.000000 8 H 1.102288 2.138034 0.000000 9 H 2.142111 1.098460 2.479335 0.000000 10 H 2.159554 1.099969 3.120973 1.851395 0.000000 11 C 2.734579 2.200692 3.447012 2.654837 2.348152 12 C 3.067514 2.953862 3.895490 3.724972 2.886656 13 H 3.363480 2.400089 4.120692 2.612297 2.230136 14 H 2.711835 2.397555 3.077180 2.555418 2.963078 15 H 3.303892 3.591982 3.941898 4.371383 3.738332 16 H 3.856698 3.593938 4.801087 4.405467 3.188952 11 12 13 14 15 11 C 0.000000 12 C 1.357078 0.000000 13 H 1.099508 2.145535 0.000000 14 H 1.099014 2.144807 1.857977 0.000000 15 H 2.144900 1.099083 3.115262 2.499848 0.000000 16 H 2.145621 1.099633 2.501292 3.115325 1.858043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.240097 0.715063 -0.294645 2 6 0 -0.421740 1.431173 0.520363 3 1 0 -1.803607 1.218419 -1.097221 4 1 0 -0.304849 2.515979 0.391499 5 1 0 -0.050015 1.038706 1.478290 6 6 0 -1.244602 -0.707706 -0.294656 7 6 0 -0.430887 -1.428908 0.520386 8 1 0 -1.811049 -1.207449 -1.097421 9 1 0 -0.320885 -2.514291 0.392101 10 1 0 -0.056459 -1.038366 1.478097 11 6 0 1.489549 -0.682869 -0.253173 12 6 0 1.493689 0.674203 -0.253067 13 1 0 1.962722 -1.256468 0.556770 14 1 0 1.265039 -1.253455 -1.165236 15 1 0 1.273215 1.246380 -1.165201 16 1 0 1.970418 1.244812 0.557074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3192623 3.7941389 2.4165598 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9671499379 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.107424982884 A.U. after 16 cycles Convg = 0.5878D-08 -V/T = 1.0050 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 0.000013850 -0.000014546 0.000040459 2 6 -0.018737151 0.007334329 0.007473952 3 1 0.000004592 -0.000005043 -0.000016651 4 1 -0.000022471 0.000001684 0.000032042 5 1 0.000009140 -0.000007765 0.000016770 6 6 -0.000002427 0.000051078 -0.000011762 7 6 -0.018675805 -0.007179778 0.007572167 8 1 -0.000012510 0.000002772 -0.000009525 9 1 0.000000422 -0.000124655 -0.000010302 10 1 0.000004171 -0.000007233 0.000007686 11 6 0.018699524 0.007285371 -0.007548506 12 6 0.018756463 -0.007261551 -0.007535754 13 1 0.000011903 -0.000036093 0.000058677 14 1 -0.000015220 -0.000029494 -0.000054369 15 1 -0.000026295 -0.000000141 -0.000015770 16 1 -0.000008186 -0.000008936 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.018756463 RMS 0.006190534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005737473 RMS 0.001193787 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00783 0.01228 0.02171 0.02635 0.02678 Eigenvalues --- 0.03029 0.03162 0.03775 0.03952 0.04674 Eigenvalues --- 0.04756 0.04934 0.05431 0.05643 0.05661 Eigenvalues --- 0.05966 0.06399 0.06469 0.07631 0.08623 Eigenvalues --- 0.09083 0.10700 0.10881 0.12324 0.12683 Eigenvalues --- 0.13319 0.13384 0.15590 0.25348 0.25609 Eigenvalues --- 0.27987 0.28185 0.28520 0.28896 0.29480 Eigenvalues --- 0.30100 0.33430 0.33432 0.36841 0.38744 Eigenvalues --- 0.41562 0.50218 Eigenvectors required to have negative eigenvalues: R8 R19 R22 R11 R10 1 0.34610 0.34545 0.24015 0.23985 0.20564 R20 R9 R21 D5 D33 1 0.20425 0.18110 0.17945 0.17448 -0.17415 RFO step: Lambda0=1.142265947D-02 Lambda=-3.51841536D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.01163926 RMS(Int)= 0.00034061 Iteration 2 RMS(Cart)= 0.00021623 RMS(Int)= 0.00021994 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56799 -0.00030 0.00000 0.01981 0.01990 2.58788 R2 2.08302 0.00001 0.00000 -0.00027 -0.00027 2.08276 R3 2.68850 0.00137 0.00000 -0.00887 -0.00882 2.67968 R4 5.16714 0.00263 0.00000 -0.05455 -0.05444 5.11269 R5 5.12549 0.00087 0.00000 -0.00043 -0.00038 5.12511 R6 2.07616 -0.00149 0.00000 -0.00018 -0.00020 2.07597 R7 2.07857 0.00001 0.00000 -0.00047 -0.00029 2.07828 R8 4.15740 0.00573 0.00000 -0.12345 -0.12360 4.03380 R9 4.53069 0.00295 0.00000 -0.06027 -0.06031 4.47037 R10 4.53473 0.00321 0.00000 -0.07115 -0.07110 4.46363 R11 5.01489 0.00283 0.00000 -0.09236 -0.09234 4.92255 R12 4.43717 0.00294 0.00000 -0.04381 -0.04400 4.39317 R13 2.56806 -0.00034 0.00000 0.01969 0.01977 2.58783 R14 2.08302 0.00001 0.00000 -0.00030 -0.00030 2.08272 R15 5.16714 0.00262 0.00000 -0.05453 -0.05443 5.11270 R16 5.12455 0.00087 0.00000 -0.00015 -0.00011 5.12444 R17 2.07616 -0.00150 0.00000 -0.00019 -0.00021 2.07594 R18 2.07863 0.00000 0.00000 -0.00047 -0.00027 2.07836 R19 4.15740 0.00573 0.00000 -0.12254 -0.12269 4.03471 R20 4.53478 0.00322 0.00000 -0.07020 -0.07014 4.46464 R21 4.53002 0.00296 0.00000 -0.05902 -0.05906 4.47096 R22 5.01621 0.00282 0.00000 -0.09210 -0.09207 4.92414 R23 4.43674 0.00294 0.00000 -0.04250 -0.04270 4.39403 R24 2.56466 -0.00133 0.00000 0.01511 0.01506 2.57973 R25 2.07797 -0.00093 0.00000 -0.00077 -0.00078 2.07720 R26 2.07698 -0.00095 0.00000 -0.00326 -0.00326 2.07372 R27 2.07704 -0.00097 0.00000 -0.00332 -0.00333 2.07371 R28 2.07802 -0.00094 0.00000 -0.00086 -0.00087 2.07714 A1 2.09892 -0.00061 0.00000 -0.00387 -0.00370 2.09523 A2 2.12797 0.00080 0.00000 -0.00965 -0.00995 2.11803 A3 2.04323 -0.00010 0.00000 0.01063 0.01060 2.05384 A4 2.12829 -0.00030 0.00000 0.00528 0.00498 2.13327 A5 1.72198 0.00004 0.00000 0.00352 0.00346 1.72544 A6 1.55887 -0.00025 0.00000 0.00214 0.00216 1.56103 A7 1.77081 -0.00039 0.00000 -0.00005 -0.00023 1.77059 A8 2.11065 0.00098 0.00000 -0.01263 -0.01316 2.09750 A9 2.13863 -0.00025 0.00000 0.00125 0.00021 2.13884 A10 2.17552 -0.00168 0.00000 0.02801 0.02801 2.20353 A11 2.00261 0.00006 0.00000 -0.00600 -0.00689 1.99572 A12 1.48916 -0.00038 0.00000 0.00344 0.00351 1.49268 A13 1.54324 -0.00066 0.00000 0.01069 0.01079 1.55403 A14 1.92395 -0.00167 0.00000 0.03933 0.03928 1.96323 A15 1.18323 -0.00059 0.00000 0.02286 0.02280 1.20604 A16 0.79545 -0.00102 0.00000 0.01235 0.01232 0.80777 A17 2.12792 0.00079 0.00000 -0.00955 -0.00984 2.11808 A18 2.04315 -0.00010 0.00000 0.01066 0.01064 2.05378 A19 1.55876 -0.00026 0.00000 0.00224 0.00226 1.56102 A20 1.77067 -0.00039 0.00000 0.00004 -0.00014 1.77053 A21 2.09902 -0.00061 0.00000 -0.00394 -0.00377 2.09525 A22 2.12818 -0.00029 0.00000 0.00517 0.00486 2.13304 A23 1.72185 0.00004 0.00000 0.00339 0.00334 1.72518 A24 2.11083 0.00097 0.00000 -0.01278 -0.01330 2.09753 A25 2.13845 -0.00024 0.00000 0.00141 0.00036 2.13881 A26 2.17548 -0.00167 0.00000 0.02759 0.02759 2.20307 A27 2.00246 0.00006 0.00000 -0.00588 -0.00677 1.99569 A28 1.54380 -0.00067 0.00000 0.01053 0.01064 1.55444 A29 1.49013 -0.00039 0.00000 0.00314 0.00321 1.49334 A30 1.18310 -0.00059 0.00000 0.02313 0.02307 1.20617 A31 1.92382 -0.00167 0.00000 0.03948 0.03942 1.96324 A32 0.79556 -0.00102 0.00000 0.01220 0.01216 0.80772 A33 0.81715 -0.00056 0.00000 0.01288 0.01290 0.83004 A34 0.86535 -0.00066 0.00000 0.01423 0.01418 0.87953 A35 1.58284 0.00026 0.00000 -0.00225 -0.00227 1.58057 A36 2.02299 -0.00107 0.00000 0.02894 0.02904 2.05202 A37 1.91938 0.00024 0.00000 0.00490 0.00487 1.92425 A38 0.74880 -0.00075 0.00000 0.01122 0.01113 0.75993 A39 2.33497 -0.00024 0.00000 0.01163 0.01168 2.34665 A40 1.32296 -0.00066 0.00000 0.01980 0.01990 1.34286 A41 1.27067 -0.00052 0.00000 0.01798 0.01804 1.28871 A42 1.72465 0.00046 0.00000 0.00367 0.00379 1.72844 A43 1.22529 -0.00041 0.00000 0.01125 0.01132 1.23660 A44 1.98127 -0.00130 0.00000 0.03239 0.03235 2.01362 A45 2.11789 0.00061 0.00000 -0.01216 -0.01241 2.10548 A46 2.11745 0.00003 0.00000 -0.00585 -0.00631 2.11113 A47 2.01360 -0.00026 0.00000 0.00391 0.00307 2.01667 A48 0.81719 -0.00055 0.00000 0.01296 0.01298 0.83018 A49 0.86534 -0.00066 0.00000 0.01430 0.01425 0.87959 A50 1.58272 0.00025 0.00000 -0.00214 -0.00215 1.58057 A51 2.02293 -0.00106 0.00000 0.02887 0.02897 2.05190 A52 1.91926 0.00025 0.00000 0.00509 0.00506 1.92433 A53 0.74896 -0.00075 0.00000 0.01129 0.01120 0.76016 A54 2.33503 -0.00024 0.00000 0.01184 0.01189 2.34691 A55 1.27063 -0.00051 0.00000 0.01784 0.01790 1.28853 A56 1.32301 -0.00066 0.00000 0.01965 0.01975 1.34275 A57 1.72468 0.00046 0.00000 0.00379 0.00391 1.72859 A58 1.98149 -0.00130 0.00000 0.03230 0.03227 2.01376 A59 1.22520 -0.00040 0.00000 0.01114 0.01121 1.23641 A60 2.11759 0.00001 0.00000 -0.00584 -0.00630 2.11129 A61 2.11796 0.00061 0.00000 -0.01210 -0.01236 2.10561 A62 2.01332 -0.00025 0.00000 0.00383 0.00300 2.01632 D1 -0.00493 -0.00194 0.00000 0.02513 0.02486 0.01993 D2 2.85643 0.00155 0.00000 -0.05208 -0.05221 2.80422 D3 -1.96021 -0.00035 0.00000 -0.00466 -0.00476 -1.96497 D4 2.95866 -0.00137 0.00000 0.00665 0.00661 2.96526 D5 -0.46317 0.00213 0.00000 -0.07056 -0.07047 -0.53363 D6 1.00337 0.00022 0.00000 -0.02314 -0.02301 0.98037 D7 -0.00007 0.00000 0.00000 0.00048 0.00047 0.00041 D8 -2.96876 -0.00051 0.00000 0.01931 0.01923 -2.94954 D9 -0.76950 -0.00105 0.00000 0.03060 0.03032 -0.73918 D10 -1.11843 -0.00072 0.00000 0.02714 0.02694 -1.09149 D11 2.96891 0.00051 0.00000 -0.01877 -0.01869 2.95022 D12 0.00022 0.00000 0.00000 0.00006 0.00006 0.00028 D13 2.19948 -0.00054 0.00000 0.01135 0.01116 2.21064 D14 1.85055 -0.00022 0.00000 0.00789 0.00777 1.85833 D15 0.76943 0.00105 0.00000 -0.03013 -0.02986 0.73957 D16 -2.19927 0.00054 0.00000 -0.01129 -0.01111 -2.21037 D17 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D18 -0.34893 0.00032 0.00000 -0.00346 -0.00340 -0.35233 D19 1.11830 0.00072 0.00000 -0.02670 -0.02649 1.09182 D20 -1.85039 0.00022 0.00000 -0.00786 -0.00774 -1.85813 D21 0.34887 -0.00033 0.00000 0.00342 0.00336 0.35223 D22 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D23 1.36813 0.00039 0.00000 -0.02372 -0.02377 1.34436 D24 2.39199 -0.00008 0.00000 -0.02132 -0.02143 2.37056 D25 -2.12803 0.00042 0.00000 -0.01666 -0.01666 -2.14469 D26 1.96044 -0.00006 0.00000 -0.01173 -0.01155 1.94889 D27 -2.78701 -0.00003 0.00000 -0.00704 -0.00710 -2.79411 D28 -1.76315 -0.00049 0.00000 -0.00464 -0.00476 -1.76790 D29 0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 D30 -2.19470 -0.00048 0.00000 0.00495 0.00512 -2.18958 D31 1.93910 -0.00056 0.00000 0.00177 0.00202 1.94113 D32 -2.95954 0.00138 0.00000 -0.00643 -0.00637 -2.96591 D33 0.46297 -0.00213 0.00000 0.07022 0.07013 0.53310 D34 -1.00327 -0.00023 0.00000 0.02263 0.02248 -0.98079 D35 0.00373 0.00196 0.00000 -0.02447 -0.02419 -0.02046 D36 -2.85694 -0.00155 0.00000 0.05217 0.05231 -2.80463 D37 1.96000 0.00035 0.00000 0.00458 0.00467 1.96467 D38 2.78670 0.00004 0.00000 0.00701 0.00707 2.79376 D39 1.76305 0.00049 0.00000 0.00463 0.00474 1.76779 D40 0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 D41 2.19475 0.00049 0.00000 -0.00503 -0.00520 2.18954 D42 -1.36867 -0.00038 0.00000 0.02375 0.02380 -1.34487 D43 -2.39231 0.00008 0.00000 0.02137 0.02148 -2.37084 D44 2.12784 -0.00041 0.00000 0.01676 0.01675 2.14459 D45 -1.96062 0.00007 0.00000 0.01171 0.01153 -1.94908 D46 -1.93938 0.00056 0.00000 -0.00174 -0.00200 -1.94138 D47 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D48 0.39855 -0.00035 0.00000 0.00575 0.00576 0.40431 D49 0.35831 -0.00032 0.00000 0.00166 0.00154 0.35985 D50 0.85749 -0.00068 0.00000 0.01370 0.01363 0.87111 D51 -1.31665 0.00063 0.00000 -0.02857 -0.02859 -1.34524 D52 2.11633 -0.00090 0.00000 0.02939 0.02927 2.14559 D53 -0.39860 0.00035 0.00000 -0.00582 -0.00583 -0.40443 D54 -0.00004 0.00000 0.00000 -0.00006 -0.00007 -0.00011 D55 -0.04028 0.00004 0.00000 -0.00415 -0.00428 -0.04457 D56 0.45890 -0.00033 0.00000 0.00789 0.00780 0.46670 D57 -1.71524 0.00098 0.00000 -0.03438 -0.03441 -1.74965 D58 1.71774 -0.00055 0.00000 0.02358 0.02344 1.74118 D59 -0.35865 0.00031 0.00000 -0.00164 -0.00152 -0.36017 D60 0.03991 -0.00003 0.00000 0.00411 0.00424 0.04415 D61 -0.00033 0.00000 0.00000 0.00002 0.00002 -0.00031 D62 0.49885 -0.00036 0.00000 0.01206 0.01211 0.51096 D63 -1.67528 0.00095 0.00000 -0.03020 -0.03010 -1.70539 D64 1.75769 -0.00058 0.00000 0.02775 0.02775 1.78544 D65 -0.85754 0.00068 0.00000 -0.01363 -0.01356 -0.87110 D66 -0.45899 0.00033 0.00000 -0.00788 -0.00779 -0.46678 D67 -0.49923 0.00036 0.00000 -0.01197 -0.01201 -0.51124 D68 -0.00005 0.00000 0.00000 0.00007 0.00008 0.00003 D69 -2.17418 0.00131 0.00000 -0.04219 -0.04214 -2.21632 D70 1.25879 -0.00022 0.00000 0.01576 0.01572 1.27451 D71 -2.11647 0.00090 0.00000 -0.02938 -0.02926 -2.14573 D72 -1.71792 0.00055 0.00000 -0.02362 -0.02349 -1.74141 D73 -1.75816 0.00058 0.00000 -0.02772 -0.02771 -1.78587 D74 -1.25897 0.00022 0.00000 -0.01568 -0.01563 -1.27460 D75 2.85008 0.00153 0.00000 -0.05794 -0.05784 2.79224 D76 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D77 1.31619 -0.00063 0.00000 0.02863 0.02865 1.34483 D78 1.71474 -0.00098 0.00000 0.03438 0.03441 1.74916 D79 1.67450 -0.00095 0.00000 0.03029 0.03020 1.70470 D80 2.17368 -0.00131 0.00000 0.04233 0.04228 2.21596 D81 -0.00045 0.00000 0.00000 0.00007 0.00007 -0.00039 D82 -2.85066 -0.00153 0.00000 0.05802 0.05792 -2.79274 Item Value Threshold Converged? Maximum Force 0.005734 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.059615 0.001800 NO RMS Displacement 0.011649 0.001200 NO Predicted change in Energy= 4.791321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244362 0.709904 -0.297137 2 6 0 -0.395800 1.421816 0.508167 3 1 0 -1.810718 1.222267 -1.091778 4 1 0 -0.291122 2.507497 0.377170 5 1 0 -0.053208 1.047768 1.483991 6 6 0 -1.245365 -0.708119 -0.297215 7 6 0 -0.398187 -1.421370 0.508311 8 1 0 -1.812230 -1.219535 -1.092078 9 1 0 -0.295476 -2.507264 0.377623 10 1 0 -0.055064 -1.047706 1.484140 11 6 0 1.459490 -0.683578 -0.242184 12 6 0 1.460450 0.681554 -0.242064 13 1 0 1.957132 -1.244118 0.561805 14 1 0 1.266974 -1.247873 -1.163442 15 1 0 1.269101 1.246427 -1.163209 16 1 0 1.958733 1.241358 0.562002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369449 0.000000 3 H 1.102147 2.145142 0.000000 4 H 2.143524 1.098554 2.473620 0.000000 5 H 2.169198 1.099779 3.123120 1.847285 0.000000 6 C 1.418023 2.430436 2.162717 3.421339 2.770753 7 C 2.430450 2.843187 3.397697 3.932513 2.677238 8 H 2.162669 3.397615 2.441802 4.285233 3.856288 9 H 3.421381 3.932527 4.285381 5.014762 3.731085 10 H 2.770663 2.677156 3.856223 3.731028 2.095475 11 C 3.042306 2.904791 3.879216 3.692045 2.874977 12 C 2.705521 2.134596 3.422707 2.604903 2.324766 13 H 3.847797 3.556173 4.797299 4.377596 3.185064 14 H 3.300027 3.561788 3.947013 4.347867 3.744562 15 H 2.712090 2.365620 3.080742 2.529301 2.965743 16 H 3.358628 2.362053 4.116323 2.588265 2.221587 6 7 8 9 10 6 C 0.000000 7 C 1.369420 0.000000 8 H 1.102130 2.145111 0.000000 9 H 2.143506 1.098541 2.473623 0.000000 10 H 2.169184 1.099818 3.123149 1.847291 0.000000 11 C 2.705526 2.135075 3.422532 2.605744 2.325223 12 C 3.042312 2.905148 3.879059 3.692675 2.875222 13 H 3.358749 2.362585 4.116312 2.589152 2.222209 14 H 2.711739 2.365929 3.080161 2.530257 2.966066 15 H 3.300414 3.562439 3.947230 4.348823 3.744985 16 H 3.847721 3.556414 4.797097 4.378085 3.185206 11 12 13 14 15 11 C 0.000000 12 C 1.365132 0.000000 13 H 1.099205 2.145020 0.000000 14 H 1.097364 2.146872 1.858175 0.000000 15 H 2.146963 1.097362 3.106746 2.494300 0.000000 16 H 2.145073 1.099177 2.485477 3.106761 1.857948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.246243 0.711043 -0.280874 2 6 0 -0.387124 1.422137 0.513890 3 1 0 -1.821940 1.223969 -1.068407 4 1 0 -0.283097 2.507731 0.381664 5 1 0 -0.032802 1.047717 1.485373 6 6 0 -1.248527 -0.706978 -0.281015 7 6 0 -0.392075 -1.421046 0.513911 8 1 0 -1.825661 -1.217831 -1.068820 9 1 0 -0.291973 -2.507023 0.381902 10 1 0 -0.036548 -1.047755 1.485433 11 6 0 1.456823 -0.684881 -0.259510 12 6 0 1.459017 0.680250 -0.259328 13 1 0 1.963885 -1.245922 0.538220 14 1 0 1.252395 -1.248942 -1.178342 15 1 0 1.256777 1.245355 -1.178000 16 1 0 1.967732 1.239552 0.538531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3539026 3.8860093 2.4562987 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3806034453 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111947049302 A.U. after 12 cycles Convg = 0.6087D-08 -V/T = 1.0052 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 0.000157017 -0.008833851 -0.000409670 2 6 -0.013219902 0.004918748 0.005332030 3 1 -0.000286127 -0.000313124 0.000626377 4 1 0.000505039 0.000552078 -0.000346007 5 1 -0.001488550 -0.000697622 0.001037473 6 6 0.000146340 0.008846959 -0.000392557 7 6 -0.013194770 -0.004879500 0.005360031 8 1 -0.000300108 0.000304141 0.000622500 9 1 0.000529078 -0.000550327 -0.000361120 10 1 -0.001481023 0.000690235 0.001003892 11 6 0.011296086 -0.000917036 -0.004272333 12 6 0.011314794 0.000907416 -0.004292626 13 1 0.001844109 -0.000526728 -0.000062457 14 1 0.001152122 -0.000612998 -0.001893800 15 1 0.001141842 0.000594661 -0.001914652 16 1 0.001884052 0.000516947 -0.000037082 ------------------------------------------------------------------- Cartesian Forces: Max 0.013219902 RMS 0.004408279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006168899 RMS 0.001051712 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01690 0.01227 0.02148 0.02625 0.02673 Eigenvalues --- 0.02943 0.03115 0.03769 0.03944 0.04696 Eigenvalues --- 0.04815 0.04918 0.05455 0.05740 0.05755 Eigenvalues --- 0.05989 0.06354 0.06515 0.07667 0.08674 Eigenvalues --- 0.09090 0.10657 0.10853 0.12403 0.12630 Eigenvalues --- 0.13269 0.13344 0.15677 0.25071 0.25310 Eigenvalues --- 0.27747 0.27971 0.28315 0.28685 0.29145 Eigenvalues --- 0.29786 0.33430 0.33432 0.36813 0.38453 Eigenvalues --- 0.41287 0.50198 Eigenvectors required to have negative eigenvalues: R8 R19 R22 R11 D5 1 0.34022 0.33956 0.24785 0.24749 0.18302 D33 R10 R20 D82 D75 1 -0.18270 0.18019 0.17915 -0.15870 0.15865 RFO step: Lambda0=3.406106810D-03 Lambda=-8.86880913D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.01315848 RMS(Int)= 0.00052308 Iteration 2 RMS(Cart)= 0.00032257 RMS(Int)= 0.00034175 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00034175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58788 0.00013 0.00000 0.01895 0.01908 2.60696 R2 2.08276 -0.00045 0.00000 -0.00299 -0.00299 2.07976 R3 2.67968 -0.00617 0.00000 -0.04718 -0.04704 2.63263 R4 5.11269 0.00149 0.00000 -0.04892 -0.04893 5.06377 R5 5.12511 0.00161 0.00000 0.03865 0.03868 5.16379 R6 2.07597 -0.00014 0.00000 0.00289 0.00294 2.07891 R7 2.07828 0.00027 0.00000 0.00208 0.00258 2.08086 R8 4.03380 0.00334 0.00000 -0.11858 -0.11884 3.91496 R9 4.47037 0.00273 0.00000 -0.02753 -0.02748 4.44290 R10 4.46363 0.00284 0.00000 -0.04806 -0.04811 4.41552 R11 4.92255 0.00145 0.00000 -0.10119 -0.10127 4.82128 R12 4.39317 0.00269 0.00000 -0.01273 -0.01290 4.38027 R13 2.58783 0.00014 0.00000 0.01899 0.01912 2.60694 R14 2.08272 -0.00044 0.00000 -0.00292 -0.00292 2.07980 R15 5.11270 0.00149 0.00000 -0.04862 -0.04862 5.06409 R16 5.12444 0.00162 0.00000 0.03907 0.03911 5.16355 R17 2.07594 -0.00013 0.00000 0.00289 0.00294 2.07889 R18 2.07836 0.00025 0.00000 0.00198 0.00248 2.08083 R19 4.03471 0.00334 0.00000 -0.11725 -0.11750 3.91721 R20 4.46464 0.00282 0.00000 -0.04718 -0.04723 4.41741 R21 4.47096 0.00272 0.00000 -0.02621 -0.02616 4.44480 R22 4.92414 0.00144 0.00000 -0.10065 -0.10073 4.82341 R23 4.39403 0.00268 0.00000 -0.01157 -0.01175 4.38228 R24 2.57973 0.00381 0.00000 0.03607 0.03593 2.61566 R25 2.07720 0.00010 0.00000 0.00451 0.00464 2.08184 R26 2.07372 0.00002 0.00000 0.00320 0.00334 2.07706 R27 2.07371 0.00002 0.00000 0.00323 0.00337 2.07708 R28 2.07714 0.00012 0.00000 0.00463 0.00476 2.08190 A1 2.09523 -0.00064 0.00000 -0.00710 -0.00668 2.08855 A2 2.11803 0.00153 0.00000 -0.00380 -0.00417 2.11386 A3 2.05384 -0.00072 0.00000 0.00933 0.00925 2.06309 A4 2.13327 -0.00035 0.00000 0.00846 0.00802 2.14129 A5 1.72544 -0.00023 0.00000 0.00776 0.00785 1.73329 A6 1.56103 0.00098 0.00000 0.00810 0.00815 1.56918 A7 1.77059 0.00081 0.00000 0.00404 0.00370 1.77429 A8 2.09750 0.00124 0.00000 -0.01034 -0.01086 2.08664 A9 2.13884 -0.00089 0.00000 -0.00849 -0.00978 2.12906 A10 2.20353 -0.00106 0.00000 0.02750 0.02738 2.23091 A11 1.99572 0.00021 0.00000 -0.00544 -0.00655 1.98916 A12 1.49268 -0.00053 0.00000 -0.00653 -0.00634 1.48633 A13 1.55403 -0.00086 0.00000 0.00390 0.00407 1.55810 A14 1.96323 -0.00044 0.00000 0.05071 0.05058 2.01381 A15 1.20604 0.00024 0.00000 0.03709 0.03718 1.24321 A16 0.80777 -0.00054 0.00000 0.00841 0.00810 0.81587 A17 2.11808 0.00152 0.00000 -0.00370 -0.00406 2.11402 A18 2.05378 -0.00072 0.00000 0.00933 0.00926 2.06304 A19 1.56102 0.00098 0.00000 0.00800 0.00805 1.56907 A20 1.77053 0.00081 0.00000 0.00394 0.00360 1.77413 A21 2.09525 -0.00064 0.00000 -0.00716 -0.00675 2.08850 A22 2.13304 -0.00035 0.00000 0.00838 0.00795 2.14099 A23 1.72518 -0.00023 0.00000 0.00771 0.00780 1.73299 A24 2.09753 0.00124 0.00000 -0.01030 -0.01079 2.08673 A25 2.13881 -0.00088 0.00000 -0.00839 -0.00966 2.12915 A26 2.20307 -0.00106 0.00000 0.02693 0.02681 2.22988 A27 1.99569 0.00021 0.00000 -0.00530 -0.00639 1.98930 A28 1.55444 -0.00087 0.00000 0.00365 0.00382 1.55826 A29 1.49334 -0.00054 0.00000 -0.00689 -0.00671 1.48663 A30 1.20617 0.00024 0.00000 0.03720 0.03729 1.24346 A31 1.96324 -0.00044 0.00000 0.05056 0.05042 2.01366 A32 0.80772 -0.00055 0.00000 0.00813 0.00782 0.81554 A33 0.83004 0.00005 0.00000 0.01433 0.01441 0.84445 A34 0.87953 -0.00053 0.00000 0.00952 0.00933 0.88886 A35 1.58057 -0.00098 0.00000 -0.00811 -0.00817 1.57241 A36 2.05202 -0.00018 0.00000 0.03641 0.03649 2.08852 A37 1.92425 -0.00072 0.00000 0.00012 -0.00003 1.92422 A38 0.75993 -0.00024 0.00000 0.01194 0.01169 0.77162 A39 2.34665 -0.00079 0.00000 0.00922 0.00926 2.35591 A40 1.34286 -0.00023 0.00000 0.02756 0.02771 1.37057 A41 1.28871 0.00002 0.00000 0.02687 0.02705 1.31576 A42 1.72844 -0.00048 0.00000 0.00080 0.00108 1.72952 A43 1.23660 0.00031 0.00000 0.02178 0.02191 1.25851 A44 2.01362 -0.00034 0.00000 0.04276 0.04263 2.05625 A45 2.10548 0.00081 0.00000 -0.01257 -0.01297 2.09250 A46 2.11113 -0.00034 0.00000 -0.00868 -0.00947 2.10166 A47 2.01667 -0.00016 0.00000 -0.00174 -0.00332 2.01335 A48 0.83018 0.00005 0.00000 0.01439 0.01446 0.84464 A49 0.87959 -0.00053 0.00000 0.00962 0.00944 0.88903 A50 1.58057 -0.00098 0.00000 -0.00798 -0.00803 1.57254 A51 2.05190 -0.00018 0.00000 0.03651 0.03660 2.08850 A52 1.92433 -0.00071 0.00000 0.00029 0.00013 1.92446 A53 0.76016 -0.00024 0.00000 0.01206 0.01180 0.77196 A54 2.34691 -0.00080 0.00000 0.00941 0.00945 2.35636 A55 1.28853 0.00003 0.00000 0.02687 0.02704 1.31558 A56 1.34275 -0.00023 0.00000 0.02763 0.02778 1.37053 A57 1.72859 -0.00049 0.00000 0.00088 0.00116 1.72974 A58 2.01376 -0.00033 0.00000 0.04285 0.04272 2.05648 A59 1.23641 0.00031 0.00000 0.02179 0.02191 1.25832 A60 2.11129 -0.00035 0.00000 -0.00879 -0.00958 2.10171 A61 2.10561 0.00081 0.00000 -0.01268 -0.01308 2.09253 A62 2.01632 -0.00015 0.00000 -0.00161 -0.00319 2.01313 D1 0.01993 -0.00136 0.00000 0.00768 0.00741 0.02734 D2 2.80422 0.00061 0.00000 -0.07538 -0.07521 2.72901 D3 -1.96497 -0.00031 0.00000 -0.01382 -0.01383 -1.97880 D4 2.96526 -0.00044 0.00000 -0.00079 -0.00092 2.96435 D5 -0.53363 0.00153 0.00000 -0.08385 -0.08354 -0.61717 D6 0.98037 0.00060 0.00000 -0.02229 -0.02216 0.95821 D7 0.00041 0.00000 0.00000 0.00038 0.00038 0.00078 D8 -2.94954 -0.00090 0.00000 0.01017 0.01005 -2.93949 D9 -0.73918 -0.00095 0.00000 0.02884 0.02856 -0.71062 D10 -1.09149 -0.00094 0.00000 0.02513 0.02504 -1.06645 D11 2.95022 0.00089 0.00000 -0.00964 -0.00953 2.94069 D12 0.00028 0.00000 0.00000 0.00014 0.00014 0.00042 D13 2.21064 -0.00006 0.00000 0.01882 0.01865 2.22929 D14 1.85833 -0.00004 0.00000 0.01510 0.01513 1.87346 D15 0.73957 0.00095 0.00000 -0.02848 -0.02820 0.71136 D16 -2.21037 0.00005 0.00000 -0.01869 -0.01853 -2.22890 D17 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D18 -0.35233 0.00001 0.00000 -0.00374 -0.00354 -0.35587 D19 1.09182 0.00094 0.00000 -0.02472 -0.02464 1.06718 D20 -1.85813 0.00004 0.00000 -0.01494 -0.01497 -1.87309 D21 0.35223 -0.00001 0.00000 0.00373 0.00354 0.35577 D22 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D23 1.34436 0.00010 0.00000 -0.03301 -0.03315 1.31120 D24 2.37056 0.00004 0.00000 -0.02734 -0.02778 2.34278 D25 -2.14469 0.00031 0.00000 -0.02097 -0.02108 -2.16577 D26 1.94889 0.00005 0.00000 -0.01470 -0.01430 1.93459 D27 -2.79411 -0.00021 0.00000 -0.01200 -0.01203 -2.80614 D28 -1.76790 -0.00027 0.00000 -0.00633 -0.00666 -1.77456 D29 0.00003 0.00000 0.00000 0.00004 0.00004 0.00008 D30 -2.18958 -0.00026 0.00000 0.00631 0.00683 -2.18275 D31 1.94113 -0.00071 0.00000 -0.00460 -0.00401 1.93711 D32 -2.96591 0.00045 0.00000 0.00136 0.00149 -2.96443 D33 0.53310 -0.00152 0.00000 0.08341 0.08311 0.61621 D34 -0.98079 -0.00060 0.00000 0.02199 0.02185 -0.95894 D35 -0.02046 0.00136 0.00000 -0.00686 -0.00659 -0.02705 D36 -2.80463 -0.00061 0.00000 0.07518 0.07503 -2.72960 D37 1.96467 0.00031 0.00000 0.01376 0.01377 1.97844 D38 2.79376 0.00022 0.00000 0.01203 0.01206 2.80582 D39 1.76779 0.00027 0.00000 0.00644 0.00677 1.77456 D40 0.00003 0.00000 0.00000 0.00004 0.00004 0.00008 D41 2.18954 0.00026 0.00000 -0.00623 -0.00675 2.18279 D42 -1.34487 -0.00010 0.00000 0.03292 0.03307 -1.31180 D43 -2.37084 -0.00004 0.00000 0.02733 0.02777 -2.34306 D44 2.14459 -0.00031 0.00000 0.02093 0.02105 2.16564 D45 -1.94908 -0.00005 0.00000 0.01466 0.01425 -1.93483 D46 -1.94138 0.00071 0.00000 0.00481 0.00423 -1.93715 D47 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D48 0.40431 -0.00040 0.00000 0.00316 0.00321 0.40751 D49 0.35985 -0.00050 0.00000 -0.00411 -0.00435 0.35550 D50 0.87111 -0.00067 0.00000 0.00809 0.00783 0.87894 D51 -1.34524 0.00042 0.00000 -0.04419 -0.04419 -1.38943 D52 2.14559 -0.00060 0.00000 0.03410 0.03390 2.17949 D53 -0.40443 0.00040 0.00000 -0.00325 -0.00330 -0.40773 D54 -0.00011 0.00000 0.00000 -0.00007 -0.00007 -0.00018 D55 -0.04457 -0.00010 0.00000 -0.00734 -0.00763 -0.05220 D56 0.46670 -0.00028 0.00000 0.00486 0.00455 0.47125 D57 -1.74965 0.00081 0.00000 -0.04742 -0.04747 -1.79712 D58 1.74118 -0.00020 0.00000 0.03087 0.03062 1.77180 D59 -0.36017 0.00050 0.00000 0.00408 0.00432 -0.35584 D60 0.04415 0.00010 0.00000 0.00727 0.00755 0.05171 D61 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D62 0.51096 -0.00018 0.00000 0.01220 0.01218 0.52314 D63 -1.70539 0.00091 0.00000 -0.04008 -0.03984 -1.74523 D64 1.78544 -0.00010 0.00000 0.03821 0.03824 1.82369 D65 -0.87110 0.00068 0.00000 -0.00801 -0.00775 -0.87885 D66 -0.46678 0.00028 0.00000 -0.00483 -0.00452 -0.47130 D67 -0.51124 0.00018 0.00000 -0.01210 -0.01208 -0.52331 D68 0.00003 0.00000 0.00000 0.00010 0.00010 0.00013 D69 -2.21632 0.00109 0.00000 -0.05218 -0.05192 -2.26824 D70 1.27451 0.00007 0.00000 0.02611 0.02617 1.30068 D71 -2.14573 0.00060 0.00000 -0.03397 -0.03377 -2.17950 D72 -1.74141 0.00020 0.00000 -0.03078 -0.03054 -1.77194 D73 -1.78587 0.00010 0.00000 -0.03806 -0.03809 -1.82396 D74 -1.27460 -0.00007 0.00000 -0.02586 -0.02591 -1.30051 D75 2.79224 0.00102 0.00000 -0.07814 -0.07793 2.71430 D76 -0.00012 0.00000 0.00000 0.00016 0.00015 0.00004 D77 1.34483 -0.00042 0.00000 0.04413 0.04414 1.38897 D78 1.74916 -0.00081 0.00000 0.04732 0.04737 1.79652 D79 1.70470 -0.00091 0.00000 0.04005 0.03981 1.74451 D80 2.21596 -0.00109 0.00000 0.05225 0.05199 2.26795 D81 -0.00039 0.00000 0.00000 -0.00003 -0.00003 -0.00042 D82 -2.79274 -0.00102 0.00000 0.07826 0.07806 -2.71468 Item Value Threshold Converged? Maximum Force 0.006169 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.054163 0.001800 NO RMS Displacement 0.013190 0.001200 NO Predicted change in Energy= 1.505766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247061 0.697464 -0.296302 2 6 0 -0.370086 1.409676 0.495413 3 1 0 -1.821585 1.218104 -1.077388 4 1 0 -0.272659 2.496480 0.355375 5 1 0 -0.069993 1.058744 1.495069 6 6 0 -1.248081 -0.695664 -0.296368 7 6 0 -0.372864 -1.409425 0.495881 8 1 0 -1.823064 -1.215346 -1.077782 9 1 0 -0.277037 -2.496356 0.355822 10 1 0 -0.072253 -1.058816 1.495475 11 6 0 1.430946 -0.692989 -0.232050 12 6 0 1.431788 0.691157 -0.231883 13 1 0 1.957748 -1.242432 0.564349 14 1 0 1.281670 -1.249252 -1.168200 15 1 0 1.283583 1.247878 -1.167949 16 1 0 1.959297 1.239804 0.564645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379545 0.000000 3 H 1.100564 2.148780 0.000000 4 H 2.147231 1.100112 2.467028 0.000000 5 H 2.173711 1.101146 3.116249 1.845823 0.000000 6 C 1.393128 2.414591 2.145089 3.400882 2.770394 7 C 2.414695 2.819103 3.387901 3.909716 2.679919 8 H 2.145072 3.387747 2.433450 4.270286 3.855425 9 H 3.400985 3.909633 4.270472 4.992838 3.738915 10 H 2.770407 2.679978 3.855405 3.739000 2.117561 11 C 3.018146 2.862537 3.865984 3.663339 2.881723 12 C 2.679631 2.071709 3.402498 2.551314 2.317937 13 H 3.843789 3.529482 4.799260 4.358652 3.205212 14 H 3.308231 3.544828 3.965638 4.332174 3.774499 15 H 2.732560 2.351079 3.106631 2.510262 2.993261 16 H 3.363939 2.336594 4.122112 2.569952 2.239752 6 7 8 9 10 6 C 0.000000 7 C 1.379535 0.000000 8 H 1.100583 2.148757 0.000000 9 H 2.147270 1.100099 2.467064 0.000000 10 H 2.173741 1.101128 3.116326 1.845879 0.000000 11 C 2.679800 2.072896 3.402455 2.552437 2.319004 12 C 3.018133 2.863364 3.865793 3.664113 2.882414 13 H 3.364094 2.337591 4.122119 2.571007 2.240897 14 H 2.732433 2.352085 3.106235 2.511470 2.994084 15 H 3.308523 3.545900 3.965710 4.333209 3.775309 16 H 3.843780 3.530172 4.799122 4.359322 3.205821 11 12 13 14 15 11 C 0.000000 12 C 1.384146 0.000000 13 H 1.101662 2.156243 0.000000 14 H 1.099131 2.159725 1.859799 0.000000 15 H 2.159765 1.099146 3.107571 2.497131 0.000000 16 H 2.156285 1.101696 2.482236 3.107624 1.859714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.248731 0.700721 -0.269493 2 6 0 -0.353885 1.410518 0.504188 3 1 0 -1.837797 1.222992 -1.038568 4 1 0 -0.256547 2.497095 0.362339 5 1 0 -0.034278 1.058617 1.497435 6 6 0 -1.253344 -0.692399 -0.269739 7 6 0 -0.363920 -1.408567 0.504306 8 1 0 -1.845555 -1.210446 -1.039281 9 1 0 -0.273785 -2.495714 0.362157 10 1 0 -0.041987 -1.058929 1.497582 11 6 0 1.426436 -0.696633 -0.260331 12 6 0 1.430850 0.687506 -0.259982 13 1 0 1.968029 -1.247587 0.525027 14 1 0 1.256576 -1.252326 -1.193305 15 1 0 1.264931 1.244790 -1.192734 16 1 0 1.975981 1.234636 0.525649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4077565 3.9649415 2.4949841 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7735961179 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111952405440 A.U. after 13 cycles Convg = 0.9655D-08 -V/T = 1.0052 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 -0.005985435 -0.007790941 -0.006075428 2 6 0.010820844 0.004462617 0.005094449 3 1 -0.001624911 0.001064527 0.000185475 4 1 0.000255673 0.000128854 -0.000266832 5 1 -0.003507742 -0.000381212 0.001832398 6 6 -0.005991049 0.007751434 -0.006027387 7 6 0.010840288 -0.004432727 0.005013980 8 1 -0.001630031 -0.001059087 0.000196146 9 1 0.000263500 -0.000118313 -0.000267544 10 1 -0.003479724 0.000388263 0.001805655 11 6 -0.006541523 -0.011429825 0.002948108 12 6 -0.006514016 0.011458673 0.002929923 13 1 0.003416807 0.000813658 -0.001721116 14 1 0.003102313 0.000722334 -0.001946762 15 1 0.003121316 -0.000740737 -0.001971306 16 1 0.003453691 -0.000837519 -0.001729757 ------------------------------------------------------------------- Cartesian Forces: Max 0.011458673 RMS 0.004685388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008022482 RMS 0.001308742 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03895 0.01230 0.02121 0.02604 0.02670 Eigenvalues --- 0.02864 0.03055 0.03735 0.03932 0.04744 Eigenvalues --- 0.04881 0.04931 0.05447 0.05836 0.05866 Eigenvalues --- 0.06029 0.06246 0.06523 0.07733 0.08752 Eigenvalues --- 0.09095 0.10580 0.10802 0.12487 0.12575 Eigenvalues --- 0.13210 0.13262 0.15785 0.24784 0.24965 Eigenvalues --- 0.27405 0.27805 0.28034 0.28464 0.28831 Eigenvalues --- 0.29384 0.33421 0.33432 0.36857 0.38189 Eigenvalues --- 0.40393 0.49887 Eigenvectors required to have negative eigenvalues: R8 R19 R22 R11 D5 1 0.33046 0.32969 0.23467 0.23448 0.18635 D33 D82 D75 D2 D36 1 -0.18609 -0.17188 0.17184 0.15749 -0.15743 RFO step: Lambda0=1.496196690D-03 Lambda=-8.37163362D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00721629 RMS(Int)= 0.00007021 Iteration 2 RMS(Cart)= 0.00004555 RMS(Int)= 0.00004835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60696 0.00802 0.00000 -0.00039 -0.00037 2.60660 R2 2.07976 0.00122 0.00000 0.00300 0.00300 2.08276 R3 2.63263 -0.00052 0.00000 0.01475 0.01476 2.64739 R4 5.06377 0.00141 0.00000 0.04179 0.04178 5.10555 R5 5.16379 0.00132 0.00000 0.01812 0.01810 5.18189 R6 2.07891 0.00040 0.00000 -0.00048 -0.00050 2.07841 R7 2.08086 -0.00003 0.00000 0.00014 0.00013 2.08099 R8 3.91496 -0.00171 0.00000 0.07391 0.07389 3.98886 R9 4.44290 0.00021 0.00000 0.04485 0.04488 4.48777 R10 4.41552 -0.00061 0.00000 0.04809 0.04814 4.46366 R11 4.82128 -0.00059 0.00000 0.05387 0.05389 4.87517 R12 4.38027 0.00144 0.00000 0.03906 0.03904 4.41931 R13 2.60694 0.00798 0.00000 -0.00043 -0.00040 2.60654 R14 2.07980 0.00121 0.00000 0.00299 0.00299 2.08279 R15 5.06409 0.00141 0.00000 0.04205 0.04204 5.10613 R16 5.16355 0.00131 0.00000 0.01796 0.01795 5.18150 R17 2.07889 0.00040 0.00000 -0.00050 -0.00052 2.07837 R18 2.08083 -0.00003 0.00000 0.00013 0.00013 2.08096 R19 3.91721 -0.00172 0.00000 0.07430 0.07429 3.99149 R20 4.41741 -0.00062 0.00000 0.04804 0.04809 4.46550 R21 4.44480 0.00019 0.00000 0.04465 0.04468 4.48948 R22 4.82341 -0.00060 0.00000 0.05444 0.05447 4.87787 R23 4.38228 0.00141 0.00000 0.03867 0.03864 4.42093 R24 2.61566 0.00789 0.00000 -0.00608 -0.00609 2.60957 R25 2.08184 0.00064 0.00000 -0.00080 -0.00084 2.08100 R26 2.07706 0.00015 0.00000 0.00064 0.00062 2.07767 R27 2.07708 0.00015 0.00000 0.00064 0.00062 2.07770 R28 2.08190 0.00064 0.00000 -0.00079 -0.00083 2.08107 A1 2.08855 -0.00011 0.00000 -0.00115 -0.00115 2.08740 A2 2.11386 0.00040 0.00000 0.00565 0.00559 2.11945 A3 2.06309 -0.00025 0.00000 -0.00256 -0.00256 2.06053 A4 2.14129 0.00004 0.00000 -0.00105 -0.00109 2.14020 A5 1.73329 0.00014 0.00000 0.00086 0.00085 1.73414 A6 1.56918 0.00083 0.00000 -0.00187 -0.00186 1.56732 A7 1.77429 0.00045 0.00000 -0.00154 -0.00156 1.77273 A8 2.08664 -0.00008 0.00000 0.00805 0.00792 2.09455 A9 2.12906 -0.00149 0.00000 -0.00008 -0.00033 2.12873 A10 2.23091 -0.00094 0.00000 -0.01673 -0.01668 2.21423 A11 1.98916 0.00125 0.00000 0.00555 0.00535 1.99451 A12 1.48633 0.00048 0.00000 -0.00245 -0.00245 1.48388 A13 1.55810 0.00053 0.00000 -0.00575 -0.00575 1.55235 A14 2.01381 0.00182 0.00000 -0.01811 -0.01811 1.99570 A15 1.24321 0.00175 0.00000 -0.00719 -0.00724 1.23598 A16 0.81587 0.00043 0.00000 -0.00902 -0.00898 0.80689 A17 2.11402 0.00039 0.00000 0.00559 0.00553 2.11956 A18 2.06304 -0.00025 0.00000 -0.00254 -0.00255 2.06049 A19 1.56907 0.00083 0.00000 -0.00221 -0.00220 1.56687 A20 1.77413 0.00045 0.00000 -0.00187 -0.00188 1.77225 A21 2.08850 -0.00010 0.00000 -0.00114 -0.00114 2.08736 A22 2.14099 0.00005 0.00000 -0.00088 -0.00092 2.14007 A23 1.73299 0.00015 0.00000 0.00103 0.00102 1.73401 A24 2.08673 -0.00008 0.00000 0.00820 0.00806 2.09479 A25 2.12915 -0.00148 0.00000 -0.00014 -0.00040 2.12875 A26 2.22988 -0.00092 0.00000 -0.01674 -0.01669 2.21319 A27 1.98930 0.00124 0.00000 0.00554 0.00533 1.99463 A28 1.55826 0.00052 0.00000 -0.00571 -0.00571 1.55255 A29 1.48663 0.00048 0.00000 -0.00230 -0.00230 1.48433 A30 1.24346 0.00174 0.00000 -0.00753 -0.00757 1.23589 A31 2.01366 0.00181 0.00000 -0.01849 -0.01848 1.99518 A32 0.81554 0.00043 0.00000 -0.00901 -0.00898 0.80656 A33 0.84445 0.00155 0.00000 -0.00670 -0.00667 0.83778 A34 0.88886 0.00103 0.00000 -0.00839 -0.00837 0.88048 A35 1.57241 -0.00083 0.00000 0.00211 0.00210 1.57450 A36 2.08852 0.00205 0.00000 -0.01293 -0.01290 2.07562 A37 1.92422 0.00038 0.00000 -0.00071 -0.00073 1.92349 A38 0.77162 0.00039 0.00000 -0.00723 -0.00722 0.76440 A39 2.35591 0.00047 0.00000 -0.00510 -0.00509 2.35082 A40 1.37057 0.00049 0.00000 -0.00830 -0.00830 1.36228 A41 1.31576 0.00086 0.00000 -0.00681 -0.00681 1.30895 A42 1.72952 -0.00016 0.00000 -0.00017 -0.00016 1.72936 A43 1.25851 0.00081 0.00000 -0.00339 -0.00340 1.25511 A44 2.05625 0.00097 0.00000 -0.01555 -0.01555 2.04070 A45 2.09250 -0.00045 0.00000 0.00554 0.00551 2.09802 A46 2.10166 -0.00096 0.00000 0.00290 0.00284 2.10450 A47 2.01335 0.00083 0.00000 0.00018 0.00001 2.01336 A48 0.84464 0.00155 0.00000 -0.00665 -0.00663 0.83801 A49 0.88903 0.00104 0.00000 -0.00836 -0.00835 0.88068 A50 1.57254 -0.00084 0.00000 0.00197 0.00196 1.57450 A51 2.08850 0.00206 0.00000 -0.01267 -0.01265 2.07585 A52 1.92446 0.00038 0.00000 -0.00088 -0.00089 1.92357 A53 0.77196 0.00039 0.00000 -0.00718 -0.00718 0.76478 A54 2.35636 0.00046 0.00000 -0.00520 -0.00519 2.35118 A55 1.31558 0.00087 0.00000 -0.00660 -0.00660 1.30898 A56 1.37053 0.00049 0.00000 -0.00805 -0.00805 1.36249 A57 1.72974 -0.00016 0.00000 -0.00029 -0.00029 1.72946 A58 2.05648 0.00098 0.00000 -0.01530 -0.01529 2.04119 A59 1.25832 0.00081 0.00000 -0.00321 -0.00322 1.25510 A60 2.10171 -0.00097 0.00000 0.00281 0.00276 2.10446 A61 2.09253 -0.00045 0.00000 0.00540 0.00537 2.09790 A62 2.01313 0.00084 0.00000 0.00029 0.00012 2.01326 D1 0.02734 -0.00024 0.00000 -0.01752 -0.01756 0.00977 D2 2.72901 -0.00078 0.00000 0.01992 0.01991 2.74892 D3 -1.97880 -0.00006 0.00000 -0.00081 -0.00083 -1.97963 D4 2.96435 -0.00006 0.00000 -0.00674 -0.00676 2.95759 D5 -0.61717 -0.00061 0.00000 0.03071 0.03072 -0.58645 D6 0.95821 0.00011 0.00000 0.00998 0.00998 0.96819 D7 0.00078 -0.00001 0.00000 -0.00021 -0.00021 0.00057 D8 -2.93949 -0.00019 0.00000 -0.01079 -0.01080 -2.95029 D9 -0.71062 0.00032 0.00000 -0.01440 -0.01443 -0.72505 D10 -1.06645 0.00018 0.00000 -0.01170 -0.01172 -1.07817 D11 2.94069 0.00017 0.00000 0.01056 0.01058 2.95127 D12 0.00042 0.00000 0.00000 -0.00002 -0.00002 0.00040 D13 2.22929 0.00051 0.00000 -0.00362 -0.00364 2.22564 D14 1.87346 0.00036 0.00000 -0.00092 -0.00094 1.87252 D15 0.71136 -0.00034 0.00000 0.01416 0.01419 0.72556 D16 -2.22890 -0.00051 0.00000 0.00358 0.00360 -2.22530 D17 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D18 -0.35587 -0.00015 0.00000 0.00268 0.00268 -0.35319 D19 1.06718 -0.00018 0.00000 0.01149 0.01151 1.07869 D20 -1.87309 -0.00036 0.00000 0.00090 0.00092 -1.87217 D21 0.35577 0.00015 0.00000 -0.00270 -0.00270 0.35307 D22 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D23 1.31120 0.00003 0.00000 0.00852 0.00852 1.31972 D24 2.34278 -0.00065 0.00000 0.00581 0.00581 2.34858 D25 -2.16577 -0.00034 0.00000 0.00519 0.00518 -2.16058 D26 1.93459 -0.00004 0.00000 0.00232 0.00235 1.93695 D27 -2.80614 0.00037 0.00000 0.00338 0.00338 -2.80276 D28 -1.77456 -0.00031 0.00000 0.00067 0.00067 -1.77389 D29 0.00008 0.00000 0.00000 0.00005 0.00005 0.00012 D30 -2.18275 0.00031 0.00000 -0.00282 -0.00278 -2.18553 D31 1.93711 0.00002 0.00000 -0.00252 -0.00245 1.93467 D32 -2.96443 0.00006 0.00000 0.00697 0.00700 -2.95743 D33 0.61621 0.00062 0.00000 -0.03076 -0.03077 0.58544 D34 -0.95894 -0.00011 0.00000 -0.00951 -0.00952 -0.96846 D35 -0.02705 0.00023 0.00000 0.01756 0.01761 -0.00944 D36 -2.72960 0.00078 0.00000 -0.02017 -0.02016 -2.74976 D37 1.97844 0.00006 0.00000 0.00108 0.00109 1.97953 D38 2.80582 -0.00037 0.00000 -0.00326 -0.00326 2.80256 D39 1.77456 0.00030 0.00000 -0.00053 -0.00052 1.77404 D40 0.00008 0.00000 0.00000 0.00005 0.00005 0.00012 D41 2.18279 -0.00030 0.00000 0.00308 0.00305 2.18584 D42 -1.31180 -0.00002 0.00000 -0.00857 -0.00856 -1.32036 D43 -2.34306 0.00064 0.00000 -0.00583 -0.00582 -2.34888 D44 2.16564 0.00034 0.00000 -0.00525 -0.00525 2.16039 D45 -1.93483 0.00004 0.00000 -0.00222 -0.00225 -1.93708 D46 -1.93715 -0.00003 0.00000 0.00262 0.00254 -1.93461 D47 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D48 0.40751 0.00131 0.00000 -0.00266 -0.00265 0.40486 D49 0.35550 0.00107 0.00000 -0.00060 -0.00061 0.35489 D50 0.87894 0.00091 0.00000 -0.00812 -0.00811 0.87084 D51 -1.38943 0.00040 0.00000 0.01090 0.01090 -1.37852 D52 2.17949 0.00175 0.00000 -0.01194 -0.01196 2.16753 D53 -0.40773 -0.00131 0.00000 0.00268 0.00267 -0.40506 D54 -0.00018 0.00000 0.00000 0.00004 0.00004 -0.00014 D55 -0.05220 -0.00023 0.00000 0.00211 0.00209 -0.05011 D56 0.47125 -0.00040 0.00000 -0.00541 -0.00541 0.46584 D57 -1.79712 -0.00090 0.00000 0.01361 0.01360 -1.78352 D58 1.77180 0.00045 0.00000 -0.00924 -0.00926 1.76254 D59 -0.35584 -0.00108 0.00000 0.00055 0.00057 -0.35528 D60 0.05171 0.00024 0.00000 -0.00208 -0.00206 0.04965 D61 -0.00031 0.00000 0.00000 -0.00002 -0.00002 -0.00033 D62 0.52314 -0.00017 0.00000 -0.00754 -0.00751 0.51562 D63 -1.74523 -0.00067 0.00000 0.01148 0.01150 -1.73374 D64 1.82369 0.00068 0.00000 -0.01136 -0.01136 1.81232 D65 -0.87885 -0.00091 0.00000 0.00809 0.00807 -0.87078 D66 -0.47130 0.00040 0.00000 0.00545 0.00544 -0.46586 D67 -0.52331 0.00017 0.00000 0.00751 0.00749 -0.51583 D68 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D69 -2.26824 -0.00050 0.00000 0.01901 0.01900 -2.24924 D70 1.30068 0.00085 0.00000 -0.00383 -0.00386 1.29682 D71 -2.17950 -0.00175 0.00000 0.01205 0.01207 -2.16743 D72 -1.77194 -0.00044 0.00000 0.00942 0.00944 -1.76251 D73 -1.82396 -0.00067 0.00000 0.01148 0.01148 -1.81248 D74 -1.30051 -0.00084 0.00000 0.00396 0.00399 -1.29653 D75 2.71430 -0.00134 0.00000 0.02298 0.02300 2.73730 D76 0.00004 0.00000 0.00000 0.00014 0.00014 0.00017 D77 1.38897 -0.00040 0.00000 -0.01110 -0.01111 1.37786 D78 1.79652 0.00091 0.00000 -0.01374 -0.01374 1.78278 D79 1.74451 0.00067 0.00000 -0.01168 -0.01169 1.73281 D80 2.26795 0.00050 0.00000 -0.01920 -0.01919 2.24876 D81 -0.00042 0.00000 0.00000 -0.00018 -0.00018 -0.00060 D82 -2.71468 0.00135 0.00000 -0.02302 -0.02304 -2.73773 Item Value Threshold Converged? Maximum Force 0.008022 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.035949 0.001800 NO RMS Displacement 0.007214 0.001200 NO Predicted change in Energy= 3.538750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250269 0.701317 -0.296328 2 6 0 -0.385851 1.419978 0.502995 3 1 0 -1.825392 1.220243 -1.080347 4 1 0 -0.280529 2.505679 0.362189 5 1 0 -0.074318 1.059871 1.495941 6 6 0 -1.251445 -0.699622 -0.296330 7 6 0 -0.388768 -1.419844 0.503418 8 1 0 -1.827142 -1.217550 -1.080609 9 1 0 -0.284984 -2.505679 0.362692 10 1 0 -0.076421 -1.059942 1.496162 11 6 0 1.449961 -0.691278 -0.237991 12 6 0 1.450812 0.689647 -0.237825 13 1 0 1.967156 -1.245753 0.560598 14 1 0 1.288282 -1.250389 -1.170761 15 1 0 1.290375 1.249152 -1.170592 16 1 0 1.968881 1.243197 0.560893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379351 0.000000 3 H 1.102150 2.149219 0.000000 4 H 2.151688 1.099848 2.473835 0.000000 5 H 2.173396 1.101214 3.119173 1.848859 0.000000 6 C 1.400940 2.425052 2.151739 3.413251 2.773749 7 C 2.425099 2.839824 3.397390 3.929554 2.689418 8 H 2.151728 3.397304 2.437794 4.282069 3.859747 9 H 3.413343 3.929458 4.282255 5.011360 3.747236 10 H 2.773621 2.689262 3.859604 3.747160 2.119814 11 C 3.038743 2.894247 3.884766 3.684473 2.897666 12 C 2.701739 2.110812 3.424162 2.579831 2.338596 13 H 3.857101 3.556134 4.812199 4.377751 3.218445 14 H 3.319342 3.568619 3.975822 4.349615 3.782233 15 H 2.742139 2.374827 3.117207 2.529034 3.001435 16 H 3.375113 2.362068 4.134090 2.587120 2.254459 6 7 8 9 10 6 C 0.000000 7 C 1.379322 0.000000 8 H 1.102166 2.149182 0.000000 9 H 2.151789 1.099823 2.473994 0.000000 10 H 2.173371 1.101196 3.119233 1.848894 0.000000 11 C 2.702048 2.112207 3.424378 2.581260 2.339453 12 C 3.039027 2.895418 3.884928 3.685609 2.898312 13 H 3.375201 2.363039 4.134133 2.588187 2.255219 14 H 2.741931 2.375728 3.116900 2.530295 3.001860 15 H 3.320075 3.570066 3.976383 4.351031 3.783070 16 H 3.857445 3.557190 4.812442 4.378728 3.219074 11 12 13 14 15 11 C 0.000000 12 C 1.380925 0.000000 13 H 1.101217 2.156355 0.000000 14 H 1.099457 2.158825 1.859704 0.000000 15 H 2.158814 1.099473 3.111207 2.499543 0.000000 16 H 2.156313 1.101256 2.488951 3.111240 1.859690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.249277 0.706040 -0.278102 2 6 0 -0.371178 1.421297 0.509273 3 1 0 -1.833268 1.227276 -1.053991 4 1 0 -0.263757 2.506626 0.367190 5 1 0 -0.047261 1.059820 1.497749 6 6 0 -1.255695 -0.694885 -0.278308 7 6 0 -0.384715 -1.418495 0.509291 8 1 0 -1.844142 -1.210493 -1.054612 9 1 0 -0.286955 -2.504681 0.366970 10 1 0 -0.057292 -1.059970 1.497666 11 6 0 1.446272 -0.696654 -0.257423 12 6 0 1.452292 0.684258 -0.257052 13 1 0 1.972410 -1.253227 0.533833 14 1 0 1.269587 -1.254963 -1.187950 15 1 0 1.281035 1.244553 -1.187418 16 1 0 1.983452 1.235700 0.534494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3629048 3.8967905 2.4600546 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3345723796 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112031513681 A.U. after 13 cycles Convg = 0.4757D-08 -V/T = 1.0052 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 -0.000036302 -0.002314172 -0.000526181 2 6 -0.002460237 0.001249322 0.002353036 3 1 -0.000414640 0.000094551 0.000474103 4 1 0.000041580 -0.000424594 -0.000335373 5 1 -0.001887621 -0.000475284 0.000339994 6 6 -0.000031142 0.002271509 -0.000499380 7 6 -0.002401749 -0.001179366 0.002291013 8 1 -0.000421311 -0.000091306 0.000484034 9 1 0.000042782 0.000431689 -0.000342039 10 1 -0.001871523 0.000472210 0.000328625 11 6 0.001727718 0.000084780 -0.000425300 12 6 0.001766268 -0.000102945 -0.000437556 13 1 0.001501486 0.000702583 -0.001108985 14 1 0.001454790 0.000698391 -0.000729988 15 1 0.001463685 -0.000705329 -0.000744436 16 1 0.001526217 -0.000712038 -0.001121568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460237 RMS 0.001178486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002034539 RMS 0.000376523 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04462 0.01226 0.01822 0.02133 0.02670 Eigenvalues --- 0.02743 0.03073 0.03635 0.03939 0.04612 Eigenvalues --- 0.04726 0.04918 0.05446 0.05576 0.05815 Eigenvalues --- 0.06000 0.06016 0.06477 0.07716 0.08720 Eigenvalues --- 0.09092 0.10593 0.10789 0.12472 0.12605 Eigenvalues --- 0.13026 0.13251 0.15734 0.24961 0.25154 Eigenvalues --- 0.27564 0.27961 0.28165 0.28614 0.28986 Eigenvalues --- 0.29497 0.33432 0.33433 0.36840 0.38388 Eigenvalues --- 0.40512 0.50088 Eigenvectors required to have negative eigenvalues: R8 R19 R11 R22 R10 1 0.34233 0.34050 0.22933 0.22860 0.18134 D5 R20 D33 D75 D82 1 0.18017 0.17982 -0.17954 0.15769 -0.15761 RFO step: Lambda0=5.347675675D-05 Lambda=-4.99701769D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00718570 RMS(Int)= 0.00006416 Iteration 2 RMS(Cart)= 0.00004434 RMS(Int)= 0.00003886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60660 -0.00006 0.00000 0.00482 0.00481 2.61140 R2 2.08276 -0.00008 0.00000 0.00050 0.00050 2.08326 R3 2.64739 -0.00203 0.00000 -0.01036 -0.01034 2.63706 R4 5.10555 0.00051 0.00000 0.01373 0.01374 5.11929 R5 5.18189 0.00053 0.00000 0.04369 0.04369 5.22558 R6 2.07841 -0.00032 0.00000 -0.00065 -0.00061 2.07780 R7 2.08099 -0.00025 0.00000 -0.00060 -0.00056 2.08043 R8 3.98886 0.00086 0.00000 0.00270 0.00270 3.99155 R9 4.48777 0.00101 0.00000 0.03316 0.03315 4.52093 R10 4.46366 0.00091 0.00000 0.02347 0.02346 4.48712 R11 4.87517 0.00011 0.00000 -0.01026 -0.01029 4.86488 R12 4.41931 0.00116 0.00000 0.03478 0.03479 4.45410 R13 2.60654 -0.00009 0.00000 0.00466 0.00465 2.61119 R14 2.08279 -0.00008 0.00000 0.00046 0.00046 2.08325 R15 5.10613 0.00050 0.00000 0.01372 0.01372 5.11985 R16 5.18150 0.00053 0.00000 0.04370 0.04370 5.22520 R17 2.07837 -0.00032 0.00000 -0.00067 -0.00064 2.07773 R18 2.08096 -0.00025 0.00000 -0.00064 -0.00060 2.08036 R19 3.99149 0.00084 0.00000 0.00216 0.00215 3.99365 R20 4.46550 0.00090 0.00000 0.02291 0.02290 4.48840 R21 4.48948 0.00099 0.00000 0.03262 0.03261 4.52209 R22 4.87787 0.00009 0.00000 -0.01078 -0.01081 4.86706 R23 4.42093 0.00114 0.00000 0.03417 0.03418 4.45511 R24 2.60957 -0.00136 0.00000 0.00124 0.00122 2.61079 R25 2.08100 -0.00066 0.00000 -0.00173 -0.00172 2.07928 R26 2.07767 -0.00048 0.00000 -0.00067 -0.00064 2.07703 R27 2.07770 -0.00048 0.00000 -0.00065 -0.00063 2.07708 R28 2.08107 -0.00066 0.00000 -0.00171 -0.00170 2.07937 A1 2.08740 -0.00008 0.00000 -0.00327 -0.00324 2.08416 A2 2.11945 0.00006 0.00000 -0.00206 -0.00208 2.11738 A3 2.06053 0.00007 0.00000 0.00644 0.00641 2.06694 A4 2.14020 -0.00003 0.00000 0.00409 0.00406 2.14426 A5 1.73414 0.00011 0.00000 0.00700 0.00703 1.74116 A6 1.56732 0.00007 0.00000 0.00113 0.00112 1.56844 A7 1.77273 -0.00011 0.00000 -0.00216 -0.00218 1.77055 A8 2.09455 0.00003 0.00000 -0.00201 -0.00202 2.09253 A9 2.12873 -0.00059 0.00000 -0.00738 -0.00746 2.12126 A10 2.21423 -0.00037 0.00000 0.00099 0.00098 2.21521 A11 1.99451 0.00060 0.00000 0.00400 0.00398 1.99849 A12 1.48388 -0.00004 0.00000 -0.00591 -0.00588 1.47800 A13 1.55235 -0.00008 0.00000 -0.00338 -0.00337 1.54897 A14 1.99570 0.00014 0.00000 0.01382 0.01384 2.00954 A15 1.23598 0.00062 0.00000 0.01894 0.01897 1.25495 A16 0.80689 -0.00033 0.00000 -0.00565 -0.00566 0.80123 A17 2.11956 0.00005 0.00000 -0.00211 -0.00213 2.11743 A18 2.06049 0.00007 0.00000 0.00648 0.00645 2.06694 A19 1.56687 0.00007 0.00000 0.00116 0.00116 1.56802 A20 1.77225 -0.00011 0.00000 -0.00213 -0.00215 1.77010 A21 2.08736 -0.00008 0.00000 -0.00328 -0.00326 2.08411 A22 2.14007 -0.00003 0.00000 0.00414 0.00410 2.14417 A23 1.73401 0.00011 0.00000 0.00704 0.00707 1.74108 A24 2.09479 0.00002 0.00000 -0.00214 -0.00216 2.09263 A25 2.12875 -0.00058 0.00000 -0.00730 -0.00739 2.12136 A26 2.21319 -0.00035 0.00000 0.00133 0.00132 2.21451 A27 1.99463 0.00059 0.00000 0.00399 0.00397 1.99860 A28 1.55255 -0.00008 0.00000 -0.00340 -0.00340 1.54914 A29 1.48433 -0.00004 0.00000 -0.00599 -0.00596 1.47837 A30 1.23589 0.00061 0.00000 0.01882 0.01885 1.25474 A31 1.99518 0.00014 0.00000 0.01381 0.01383 2.00901 A32 0.80656 -0.00032 0.00000 -0.00556 -0.00557 0.80099 A33 0.83778 -0.00013 0.00000 -0.00026 -0.00028 0.83750 A34 0.88048 -0.00037 0.00000 -0.00517 -0.00517 0.87531 A35 1.57450 -0.00006 0.00000 -0.00116 -0.00115 1.57335 A36 2.07562 0.00017 0.00000 0.01066 0.01067 2.08629 A37 1.92349 -0.00015 0.00000 -0.00239 -0.00239 1.92110 A38 0.76440 -0.00004 0.00000 -0.00005 -0.00010 0.76430 A39 2.35082 -0.00020 0.00000 -0.00089 -0.00089 2.34993 A40 1.36228 0.00029 0.00000 0.01191 0.01196 1.37423 A41 1.30895 0.00034 0.00000 0.01339 0.01346 1.32240 A42 1.72936 -0.00031 0.00000 -0.00268 -0.00262 1.72674 A43 1.25511 0.00054 0.00000 0.01414 0.01415 1.26926 A44 2.04070 0.00017 0.00000 0.01330 0.01331 2.05401 A45 2.09802 -0.00014 0.00000 -0.00636 -0.00641 2.09160 A46 2.10450 -0.00030 0.00000 -0.00420 -0.00431 2.10019 A47 2.01336 0.00034 0.00000 0.00089 0.00068 2.01403 A48 0.83801 -0.00012 0.00000 -0.00024 -0.00025 0.83776 A49 0.88068 -0.00036 0.00000 -0.00519 -0.00519 0.87549 A50 1.57450 -0.00007 0.00000 -0.00113 -0.00113 1.57337 A51 2.07585 0.00018 0.00000 0.01075 0.01077 2.08662 A52 1.92357 -0.00015 0.00000 -0.00231 -0.00232 1.92125 A53 0.76478 -0.00004 0.00000 -0.00013 -0.00018 0.76460 A54 2.35118 -0.00020 0.00000 -0.00086 -0.00086 2.35031 A55 1.30898 0.00035 0.00000 0.01348 0.01354 1.32252 A56 1.36249 0.00029 0.00000 0.01195 0.01200 1.37449 A57 1.72946 -0.00030 0.00000 -0.00261 -0.00255 1.72691 A58 2.04119 0.00017 0.00000 0.01328 0.01329 2.05448 A59 1.25510 0.00055 0.00000 0.01424 0.01424 1.26934 A60 2.10446 -0.00031 0.00000 -0.00428 -0.00439 2.10007 A61 2.09790 -0.00013 0.00000 -0.00639 -0.00645 2.09145 A62 2.01326 0.00034 0.00000 0.00094 0.00072 2.01398 D1 0.00977 -0.00046 0.00000 -0.01366 -0.01365 -0.00388 D2 2.74892 -0.00021 0.00000 -0.02862 -0.02855 2.72037 D3 -1.97963 -0.00001 0.00000 -0.00712 -0.00710 -1.98672 D4 2.95759 -0.00017 0.00000 -0.00620 -0.00621 2.95138 D5 -0.58645 0.00008 0.00000 -0.02116 -0.02111 -0.60756 D6 0.96819 0.00028 0.00000 0.00034 0.00035 0.96853 D7 0.00057 -0.00001 0.00000 -0.00026 -0.00026 0.00032 D8 -2.95029 -0.00028 0.00000 -0.00643 -0.00645 -2.95674 D9 -0.72505 -0.00024 0.00000 0.00194 0.00194 -0.72311 D10 -1.07817 -0.00018 0.00000 0.00312 0.00314 -1.07504 D11 2.95127 0.00027 0.00000 0.00607 0.00609 2.95736 D12 0.00040 0.00000 0.00000 -0.00010 -0.00010 0.00030 D13 2.22564 0.00003 0.00000 0.00827 0.00828 2.23393 D14 1.87252 0.00009 0.00000 0.00944 0.00948 1.88200 D15 0.72556 0.00023 0.00000 -0.00222 -0.00221 0.72334 D16 -2.22530 -0.00004 0.00000 -0.00839 -0.00841 -2.23371 D17 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D18 -0.35319 0.00006 0.00000 0.00116 0.00118 -0.35201 D19 1.07869 0.00017 0.00000 -0.00340 -0.00342 1.07527 D20 -1.87217 -0.00009 0.00000 -0.00957 -0.00962 -1.88179 D21 0.35307 -0.00006 0.00000 -0.00120 -0.00123 0.35184 D22 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D23 1.31972 -0.00005 0.00000 -0.01187 -0.01189 1.30783 D24 2.34858 0.00015 0.00000 -0.00909 -0.00917 2.33941 D25 -2.16058 -0.00013 0.00000 -0.01068 -0.01069 -2.17127 D26 1.93695 0.00001 0.00000 -0.00642 -0.00637 1.93058 D27 -2.80276 0.00008 0.00000 -0.00115 -0.00115 -2.80391 D28 -1.77389 0.00028 0.00000 0.00164 0.00157 -1.77233 D29 0.00012 0.00000 0.00000 0.00005 0.00005 0.00017 D30 -2.18553 0.00014 0.00000 0.00430 0.00437 -2.18117 D31 1.93467 0.00024 0.00000 0.00091 0.00096 1.93563 D32 -2.95743 0.00016 0.00000 0.00621 0.00622 -2.95121 D33 0.58544 -0.00007 0.00000 0.02142 0.02137 0.60680 D34 -0.96846 -0.00028 0.00000 -0.00018 -0.00019 -0.96865 D35 -0.00944 0.00045 0.00000 0.01352 0.01351 0.00407 D36 -2.74976 0.00022 0.00000 0.02873 0.02866 -2.72110 D37 1.97953 0.00001 0.00000 0.00713 0.00711 1.98663 D38 2.80256 -0.00008 0.00000 0.00128 0.00129 2.80385 D39 1.77404 -0.00028 0.00000 -0.00162 -0.00155 1.77249 D40 0.00012 0.00000 0.00000 0.00005 0.00005 0.00017 D41 2.18584 -0.00014 0.00000 -0.00422 -0.00428 2.18155 D42 -1.32036 0.00006 0.00000 0.01209 0.01210 -1.30826 D43 -2.34888 -0.00015 0.00000 0.00918 0.00927 -2.33962 D44 2.16039 0.00013 0.00000 0.01085 0.01087 2.17125 D45 -1.93708 -0.00001 0.00000 0.00659 0.00654 -1.93055 D46 -1.93461 -0.00025 0.00000 -0.00099 -0.00104 -1.93565 D47 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D48 0.40486 -0.00003 0.00000 -0.00031 -0.00031 0.40455 D49 0.35489 -0.00003 0.00000 -0.00167 -0.00168 0.35321 D50 0.87084 -0.00035 0.00000 -0.00521 -0.00522 0.86561 D51 -1.37852 -0.00010 0.00000 -0.01787 -0.01786 -1.39638 D52 2.16753 0.00012 0.00000 0.00978 0.00976 2.17730 D53 -0.40506 0.00003 0.00000 0.00031 0.00031 -0.40475 D54 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D55 -0.05011 -0.00001 0.00000 -0.00134 -0.00135 -0.05146 D56 0.46584 -0.00032 0.00000 -0.00488 -0.00489 0.46095 D57 -1.78352 -0.00007 0.00000 -0.01754 -0.01753 -1.80105 D58 1.76254 0.00014 0.00000 0.01011 0.01010 1.77263 D59 -0.35528 0.00003 0.00000 0.00169 0.00170 -0.35358 D60 0.04965 0.00001 0.00000 0.00140 0.00141 0.05105 D61 -0.00033 0.00000 0.00000 0.00004 0.00004 -0.00028 D62 0.51562 -0.00031 0.00000 -0.00350 -0.00350 0.51212 D63 -1.73374 -0.00006 0.00000 -0.01616 -0.01614 -1.74987 D64 1.81232 0.00015 0.00000 0.01149 0.01148 1.82381 D65 -0.87078 0.00035 0.00000 0.00514 0.00515 -0.86563 D66 -0.46586 0.00032 0.00000 0.00485 0.00486 -0.46099 D67 -0.51583 0.00031 0.00000 0.00349 0.00350 -0.51233 D68 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D69 -2.24924 0.00025 0.00000 -0.01270 -0.01268 -2.26192 D70 1.29682 0.00046 0.00000 0.01495 0.01494 1.31176 D71 -2.16743 -0.00011 0.00000 -0.00971 -0.00969 -2.17712 D72 -1.76251 -0.00014 0.00000 -0.01000 -0.00998 -1.77249 D73 -1.81248 -0.00015 0.00000 -0.01136 -0.01135 -1.82382 D74 -1.29653 -0.00046 0.00000 -0.01490 -0.01489 -1.31142 D75 2.73730 -0.00021 0.00000 -0.02756 -0.02753 2.70977 D76 0.00017 0.00000 0.00000 0.00010 0.00010 0.00027 D77 1.37786 0.00010 0.00000 0.01782 0.01781 1.39567 D78 1.78278 0.00007 0.00000 0.01753 0.01752 1.80030 D79 1.73281 0.00007 0.00000 0.01617 0.01615 1.74896 D80 2.24876 -0.00025 0.00000 0.01263 0.01261 2.26137 D81 -0.00060 0.00000 0.00000 -0.00003 -0.00003 -0.00063 D82 -2.73773 0.00021 0.00000 0.02762 0.02759 -2.71013 Item Value Threshold Converged? Maximum Force 0.002035 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.035926 0.001800 NO RMS Displacement 0.007194 0.001200 NO Predicted change in Energy=-2.281264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255563 0.698585 -0.296270 2 6 0 -0.386574 1.416150 0.503478 3 1 0 -1.835614 1.223839 -1.072777 4 1 0 -0.277091 2.500549 0.358417 5 1 0 -0.093329 1.057123 1.502039 6 6 0 -1.256733 -0.696885 -0.296221 7 6 0 -0.389306 -1.415855 0.503759 8 1 0 -1.837430 -1.221219 -1.072864 9 1 0 -0.281445 -2.500387 0.358753 10 1 0 -0.095160 -1.057057 1.502094 11 6 0 1.451965 -0.691642 -0.238849 12 6 0 1.452821 0.689927 -0.238670 13 1 0 1.978708 -1.239565 0.556767 14 1 0 1.306231 -1.246499 -1.176374 15 1 0 1.308348 1.245101 -1.176230 16 1 0 1.980522 1.236862 0.557054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381896 0.000000 3 H 1.102413 2.149716 0.000000 4 H 2.152463 1.099523 2.471295 0.000000 5 H 2.171002 1.100917 3.113363 1.850708 0.000000 6 C 1.395470 2.421076 2.151122 3.407614 2.768355 7 C 2.421013 2.832007 3.397832 3.920707 2.683242 8 H 2.151119 3.397874 2.445059 4.281913 3.855237 9 H 3.407548 3.920620 4.281890 5.000938 3.741439 10 H 2.768200 2.683078 3.855079 3.741344 2.114181 11 C 3.044132 2.893797 3.895213 3.679191 2.911495 12 C 2.709010 2.112240 3.434327 2.574385 2.357006 13 H 3.865825 3.556715 4.824192 4.372233 3.234448 14 H 3.334775 3.574520 3.998061 4.347742 3.799913 15 H 2.765257 2.392371 3.145735 2.538682 3.028723 16 H 3.389712 2.374481 4.149628 2.594837 2.286081 6 7 8 9 10 6 C 0.000000 7 C 1.381780 0.000000 8 H 1.102411 2.149578 0.000000 9 H 2.152393 1.099486 2.471212 0.000000 10 H 2.170925 1.100878 3.113337 1.850711 0.000000 11 C 2.709311 2.113346 3.434553 2.575539 2.357542 12 C 3.044378 2.894642 3.895396 3.680040 2.911778 13 H 3.389715 2.375159 4.149571 2.595607 2.286455 14 H 2.765055 2.392985 3.145466 2.539600 3.028858 15 H 3.335470 3.575623 3.998667 4.348827 3.800419 16 H 3.866171 3.557505 4.824475 4.372968 3.234752 11 12 13 14 15 11 C 0.000000 12 C 1.381569 0.000000 13 H 1.100310 2.152258 0.000000 14 H 1.099118 2.156507 1.859047 0.000000 15 H 2.156451 1.099141 3.102616 2.491601 0.000000 16 H 2.152199 1.100356 2.476428 3.102664 1.859075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.253949 0.701547 -0.281358 2 6 0 -0.374419 1.416972 0.508726 3 1 0 -1.841385 1.228258 -1.051299 4 1 0 -0.264016 2.501130 0.362562 5 1 0 -0.070905 1.057133 1.503920 6 6 0 -1.258391 -0.693916 -0.281435 7 6 0 -0.383791 -1.415019 0.508755 8 1 0 -1.848938 -1.216789 -1.051609 9 1 0 -0.280097 -2.499782 0.362447 10 1 0 -0.077693 -1.057037 1.503785 11 6 0 1.450783 -0.695031 -0.254259 12 6 0 1.454881 0.686532 -0.253951 13 1 0 1.985074 -1.244287 0.535381 14 1 0 1.293306 -1.249427 -1.190158 15 1 0 1.301269 1.242161 -1.189788 16 1 0 1.992701 1.232129 0.535895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786055 3.8739908 2.4566063 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2719935104 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111726455303 A.U. after 11 cycles Convg = 0.8878D-08 -V/T = 1.0052 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 -0.000224373 0.001263613 -0.000732701 2 6 0.000341254 0.000576955 0.000861778 3 1 -0.000199685 -0.000216415 0.000279473 4 1 0.000016406 -0.000254653 -0.000094163 5 1 -0.000833097 -0.000336467 0.000138329 6 6 -0.000264355 -0.001221115 -0.000765050 7 6 0.000431421 -0.000589765 0.000871825 8 1 -0.000215335 0.000218651 0.000276575 9 1 0.000026372 0.000241268 -0.000095082 10 1 -0.000820936 0.000337226 0.000149812 11 6 -0.000734917 -0.002318931 0.000516874 12 6 -0.000684921 0.002308158 0.000504538 13 1 0.001004782 -0.000147512 -0.000418884 14 1 0.000572621 0.000172381 -0.000529233 15 1 0.000573879 -0.000173227 -0.000529178 16 1 0.001010883 0.000139834 -0.000434913 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318931 RMS 0.000719962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002021118 RMS 0.000231789 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04311 0.01220 0.01368 0.02128 0.02671 Eigenvalues --- 0.02717 0.03055 0.03607 0.03944 0.04522 Eigenvalues --- 0.04752 0.04926 0.05443 0.05567 0.05850 Eigenvalues --- 0.05978 0.06029 0.06483 0.07746 0.08746 Eigenvalues --- 0.09089 0.10556 0.10764 0.12521 0.12604 Eigenvalues --- 0.12961 0.13240 0.15771 0.24957 0.25124 Eigenvalues --- 0.27487 0.27993 0.28134 0.28611 0.28953 Eigenvalues --- 0.29427 0.33432 0.33433 0.36889 0.38370 Eigenvalues --- 0.40486 0.50052 Eigenvectors required to have negative eigenvalues: R8 R19 R11 R22 D5 1 0.33638 0.33529 0.23292 0.23282 0.18357 D33 R10 R20 D75 D82 1 -0.18319 0.16857 0.16757 0.16552 -0.16550 RFO step: Lambda0=6.799683182D-06 Lambda=-1.18080131D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00381734 RMS(Int)= 0.00001170 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61140 0.00044 0.00000 0.00053 0.00053 2.61193 R2 2.08326 -0.00019 0.00000 -0.00066 -0.00066 2.08259 R3 2.63706 0.00129 0.00000 0.00418 0.00418 2.64124 R4 5.11929 0.00010 0.00000 0.01136 0.01136 5.13064 R5 5.22558 0.00015 0.00000 0.02025 0.02025 5.24583 R6 2.07780 -0.00014 0.00000 -0.00108 -0.00107 2.07672 R7 2.08043 -0.00006 0.00000 -0.00033 -0.00034 2.08009 R8 3.99155 -0.00003 0.00000 0.01352 0.01352 4.00508 R9 4.52093 0.00029 0.00000 0.02360 0.02360 4.54453 R10 4.48712 0.00024 0.00000 0.02099 0.02099 4.50811 R11 4.86488 -0.00010 0.00000 0.00410 0.00409 4.86898 R12 4.45410 0.00030 0.00000 0.02133 0.02134 4.47543 R13 2.61119 0.00050 0.00000 0.00071 0.00070 2.61189 R14 2.08325 -0.00019 0.00000 -0.00064 -0.00064 2.08261 R15 5.11985 0.00011 0.00000 0.01122 0.01122 5.13107 R16 5.22520 0.00017 0.00000 0.02034 0.02034 5.24554 R17 2.07773 -0.00013 0.00000 -0.00103 -0.00102 2.07671 R18 2.08036 -0.00006 0.00000 -0.00029 -0.00030 2.08006 R19 3.99365 -0.00005 0.00000 0.01257 0.01257 4.00622 R20 4.48840 0.00022 0.00000 0.02026 0.02026 4.50866 R21 4.52209 0.00028 0.00000 0.02293 0.02294 4.54502 R22 4.86706 -0.00010 0.00000 0.00327 0.00327 4.87033 R23 4.45511 0.00030 0.00000 0.02069 0.02070 4.47581 R24 2.61079 0.00202 0.00000 0.00377 0.00377 2.61455 R25 2.07928 0.00020 0.00000 0.00067 0.00067 2.07995 R26 2.07703 0.00008 0.00000 0.00088 0.00088 2.07791 R27 2.07708 0.00008 0.00000 0.00088 0.00088 2.07795 R28 2.07937 0.00018 0.00000 0.00062 0.00062 2.07999 A1 2.08416 0.00007 0.00000 0.00027 0.00026 2.08442 A2 2.11738 0.00003 0.00000 -0.00052 -0.00052 2.11685 A3 2.06694 -0.00008 0.00000 0.00123 0.00122 2.06817 A4 2.14426 0.00007 0.00000 0.00282 0.00282 2.14708 A5 1.74116 0.00007 0.00000 0.00411 0.00411 1.74527 A6 1.56844 0.00007 0.00000 -0.00012 -0.00012 1.56831 A7 1.77055 0.00000 0.00000 -0.00172 -0.00171 1.76883 A8 2.09253 -0.00002 0.00000 0.00019 0.00018 2.09271 A9 2.12126 -0.00037 0.00000 -0.00430 -0.00430 2.11696 A10 2.21521 -0.00006 0.00000 -0.00237 -0.00237 2.21285 A11 1.99849 0.00035 0.00000 0.00402 0.00403 2.00252 A12 1.47800 0.00006 0.00000 -0.00248 -0.00248 1.47553 A13 1.54897 -0.00003 0.00000 -0.00371 -0.00372 1.54526 A14 2.00954 0.00023 0.00000 0.00325 0.00325 2.01279 A15 1.25495 0.00034 0.00000 0.00855 0.00855 1.26349 A16 0.80123 0.00002 0.00000 -0.00425 -0.00424 0.79699 A17 2.11743 0.00003 0.00000 -0.00053 -0.00053 2.11690 A18 2.06694 -0.00008 0.00000 0.00118 0.00118 2.06812 A19 1.56802 0.00007 0.00000 0.00005 0.00005 1.56808 A20 1.77010 0.00001 0.00000 -0.00155 -0.00155 1.76855 A21 2.08411 0.00007 0.00000 0.00030 0.00030 2.08441 A22 2.14417 0.00008 0.00000 0.00286 0.00286 2.14703 A23 1.74108 0.00007 0.00000 0.00414 0.00415 1.74523 A24 2.09263 -0.00002 0.00000 0.00010 0.00009 2.09272 A25 2.12136 -0.00038 0.00000 -0.00428 -0.00429 2.11708 A26 2.21451 -0.00005 0.00000 -0.00199 -0.00199 2.21252 A27 1.99860 0.00035 0.00000 0.00394 0.00395 2.00255 A28 1.54914 -0.00003 0.00000 -0.00373 -0.00373 1.54542 A29 1.47837 0.00006 0.00000 -0.00255 -0.00255 1.47582 A30 1.25474 0.00034 0.00000 0.00853 0.00853 1.26327 A31 2.00901 0.00024 0.00000 0.00341 0.00341 2.01242 A32 0.80099 0.00002 0.00000 -0.00410 -0.00409 0.79690 A33 0.83750 0.00007 0.00000 -0.00141 -0.00141 0.83609 A34 0.87531 -0.00004 0.00000 -0.00388 -0.00387 0.87144 A35 1.57335 -0.00008 0.00000 0.00000 0.00000 1.57335 A36 2.08629 0.00021 0.00000 0.00386 0.00386 2.09015 A37 1.92110 -0.00001 0.00000 -0.00138 -0.00138 1.91971 A38 0.76430 0.00005 0.00000 -0.00088 -0.00089 0.76341 A39 2.34993 -0.00003 0.00000 -0.00148 -0.00148 2.34845 A40 1.37423 0.00007 0.00000 0.00382 0.00382 1.37806 A41 1.32240 0.00019 0.00000 0.00600 0.00601 1.32841 A42 1.72674 -0.00014 0.00000 -0.00215 -0.00214 1.72459 A43 1.26926 0.00029 0.00000 0.00830 0.00829 1.27755 A44 2.05401 0.00017 0.00000 0.00439 0.00439 2.05841 A45 2.09160 0.00005 0.00000 -0.00001 -0.00002 2.09159 A46 2.10019 -0.00019 0.00000 -0.00256 -0.00257 2.09762 A47 2.01403 0.00006 0.00000 -0.00133 -0.00136 2.01268 A48 0.83776 0.00005 0.00000 -0.00151 -0.00151 0.83625 A49 0.87549 -0.00005 0.00000 -0.00399 -0.00398 0.87150 A50 1.57337 -0.00007 0.00000 0.00007 0.00007 1.57344 A51 2.08662 0.00020 0.00000 0.00379 0.00379 2.09041 A52 1.92125 -0.00001 0.00000 -0.00135 -0.00135 1.91990 A53 0.76460 0.00004 0.00000 -0.00102 -0.00102 0.76358 A54 2.35031 -0.00004 0.00000 -0.00153 -0.00154 2.34878 A55 1.32252 0.00019 0.00000 0.00598 0.00599 1.32851 A56 1.37449 0.00008 0.00000 0.00378 0.00378 1.37827 A57 1.72691 -0.00015 0.00000 -0.00213 -0.00212 1.72479 A58 2.05448 0.00016 0.00000 0.00423 0.00423 2.05871 A59 1.26934 0.00030 0.00000 0.00836 0.00835 1.27769 A60 2.10007 -0.00018 0.00000 -0.00255 -0.00256 2.09751 A61 2.09145 0.00004 0.00000 0.00003 0.00002 2.09147 A62 2.01398 0.00005 0.00000 -0.00135 -0.00138 2.01260 D1 -0.00388 -0.00010 0.00000 -0.00967 -0.00967 -0.01355 D2 2.72037 -0.00014 0.00000 -0.00899 -0.00898 2.71139 D3 -1.98672 0.00002 0.00000 -0.00177 -0.00178 -1.98850 D4 2.95138 0.00001 0.00000 -0.00341 -0.00341 2.94797 D5 -0.60756 -0.00003 0.00000 -0.00272 -0.00272 -0.61028 D6 0.96853 0.00013 0.00000 0.00449 0.00448 0.97301 D7 0.00032 0.00000 0.00000 -0.00025 -0.00025 0.00007 D8 -2.95674 -0.00013 0.00000 -0.00625 -0.00625 -2.96299 D9 -0.72311 -0.00002 0.00000 -0.00225 -0.00225 -0.72536 D10 -1.07504 -0.00007 0.00000 -0.00179 -0.00179 -1.07683 D11 2.95736 0.00013 0.00000 0.00585 0.00585 2.96321 D12 0.00030 0.00000 0.00000 -0.00014 -0.00014 0.00016 D13 2.23393 0.00011 0.00000 0.00386 0.00386 2.23778 D14 1.88200 0.00006 0.00000 0.00431 0.00431 1.88632 D15 0.72334 0.00002 0.00000 0.00200 0.00200 0.72534 D16 -2.23371 -0.00011 0.00000 -0.00400 -0.00400 -2.23771 D17 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D18 -0.35201 -0.00004 0.00000 0.00046 0.00046 -0.35155 D19 1.07527 0.00007 0.00000 0.00153 0.00153 1.07680 D20 -1.88179 -0.00006 0.00000 -0.00446 -0.00447 -1.88626 D21 0.35184 0.00005 0.00000 -0.00047 -0.00047 0.35137 D22 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D23 1.30783 0.00007 0.00000 -0.00194 -0.00194 1.30590 D24 2.33941 0.00013 0.00000 -0.00053 -0.00053 2.33888 D25 -2.17127 0.00001 0.00000 -0.00271 -0.00271 -2.17398 D26 1.93058 -0.00008 0.00000 -0.00431 -0.00431 1.92627 D27 -2.80391 0.00006 0.00000 0.00076 0.00077 -2.80314 D28 -1.77233 0.00012 0.00000 0.00218 0.00217 -1.77016 D29 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D30 -2.18117 -0.00009 0.00000 -0.00161 -0.00161 -2.18277 D31 1.93563 0.00011 0.00000 0.00151 0.00153 1.93716 D32 -2.95121 -0.00002 0.00000 0.00330 0.00330 -2.94791 D33 0.60680 0.00003 0.00000 0.00308 0.00307 0.60988 D34 -0.96865 -0.00013 0.00000 -0.00436 -0.00435 -0.97300 D35 0.00407 0.00010 0.00000 0.00944 0.00944 0.01351 D36 -2.72110 0.00015 0.00000 0.00922 0.00921 -2.71189 D37 1.98663 -0.00001 0.00000 0.00178 0.00179 1.98842 D38 2.80385 -0.00006 0.00000 -0.00069 -0.00069 2.80315 D39 1.77249 -0.00012 0.00000 -0.00218 -0.00218 1.77031 D40 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D41 2.18155 0.00008 0.00000 0.00152 0.00152 2.18308 D42 -1.30826 -0.00007 0.00000 0.00211 0.00211 -1.30615 D43 -2.33962 -0.00013 0.00000 0.00062 0.00062 -2.33899 D44 2.17125 -0.00001 0.00000 0.00279 0.00279 2.17405 D45 -1.93055 0.00007 0.00000 0.00432 0.00432 -1.92623 D46 -1.93565 -0.00011 0.00000 -0.00158 -0.00159 -1.93724 D47 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D48 0.40455 0.00008 0.00000 -0.00034 -0.00034 0.40420 D49 0.35321 0.00007 0.00000 -0.00025 -0.00025 0.35296 D50 0.86561 -0.00004 0.00000 -0.00378 -0.00377 0.86184 D51 -1.39638 0.00000 0.00000 -0.00583 -0.00583 -1.40221 D52 2.17730 0.00022 0.00000 0.00469 0.00469 2.18199 D53 -0.40475 -0.00008 0.00000 0.00035 0.00035 -0.40441 D54 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D55 -0.05146 -0.00001 0.00000 0.00009 0.00010 -0.05136 D56 0.46095 -0.00013 0.00000 -0.00343 -0.00343 0.45752 D57 -1.80105 -0.00009 0.00000 -0.00549 -0.00548 -1.80653 D58 1.77263 0.00013 0.00000 0.00503 0.00503 1.77767 D59 -0.35358 -0.00007 0.00000 0.00030 0.00029 -0.35329 D60 0.05105 0.00001 0.00000 -0.00005 -0.00005 0.05100 D61 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D62 0.51212 -0.00011 0.00000 -0.00349 -0.00348 0.50864 D63 -1.74987 -0.00007 0.00000 -0.00554 -0.00554 -1.75541 D64 1.82381 0.00015 0.00000 0.00498 0.00498 1.82878 D65 -0.86563 0.00004 0.00000 0.00368 0.00367 -0.86195 D66 -0.46099 0.00012 0.00000 0.00334 0.00333 -0.45766 D67 -0.51233 0.00011 0.00000 0.00343 0.00343 -0.50890 D68 0.00007 -0.00001 0.00000 -0.00010 -0.00010 -0.00003 D69 -2.26192 0.00003 0.00000 -0.00216 -0.00216 -2.26408 D70 1.31176 0.00025 0.00000 0.00837 0.00836 1.32012 D71 -2.17712 -0.00022 0.00000 -0.00470 -0.00470 -2.18182 D72 -1.77249 -0.00014 0.00000 -0.00504 -0.00505 -1.77753 D73 -1.82382 -0.00015 0.00000 -0.00495 -0.00495 -1.82877 D74 -1.31142 -0.00026 0.00000 -0.00848 -0.00848 -1.31989 D75 2.70977 -0.00022 0.00000 -0.01054 -0.01053 2.69924 D76 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00025 D77 1.39567 0.00000 0.00000 0.00593 0.00592 1.40159 D78 1.80030 0.00008 0.00000 0.00558 0.00558 1.80588 D79 1.74896 0.00007 0.00000 0.00567 0.00567 1.75463 D80 2.26137 -0.00004 0.00000 0.00215 0.00215 2.26351 D81 -0.00063 0.00000 0.00000 0.00009 0.00009 -0.00054 D82 -2.71013 0.00022 0.00000 0.01061 0.01061 -2.69953 Item Value Threshold Converged? Maximum Force 0.002021 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.019430 0.001800 NO RMS Displacement 0.003818 0.001200 NO Predicted change in Energy=-5.601137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257771 0.699756 -0.296577 2 6 0 -0.389964 1.416883 0.505325 3 1 0 -1.840435 1.226002 -1.069951 4 1 0 -0.277325 2.500206 0.358952 5 1 0 -0.103611 1.054895 1.504620 6 6 0 -1.258902 -0.697925 -0.296508 7 6 0 -0.392351 -1.416421 0.505488 8 1 0 -1.842316 -1.223264 -1.069949 9 1 0 -0.281441 -2.499923 0.359173 10 1 0 -0.105104 -1.054760 1.504626 11 6 0 1.455744 -0.692740 -0.239645 12 6 0 1.456633 0.690822 -0.239490 13 1 0 1.986572 -1.240822 0.553632 14 1 0 1.315058 -1.245406 -1.179779 15 1 0 1.317152 1.243785 -1.179653 16 1 0 1.988410 1.237940 0.553842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382174 0.000000 3 H 1.102062 2.149836 0.000000 4 H 2.152350 1.098954 2.471573 0.000000 5 H 2.168529 1.100738 3.110346 1.852473 0.000000 6 C 1.397682 2.422892 2.153576 3.408983 2.766069 7 C 2.422904 2.833305 3.400199 3.921055 2.681238 8 H 2.153556 3.400175 2.449267 4.284294 3.852467 9 H 3.408984 3.921034 4.284317 5.000130 3.739037 10 H 2.766098 2.681188 3.852492 3.738986 2.109656 11 C 3.050483 2.900367 3.903303 3.681949 2.920321 12 C 2.715019 2.119396 3.441910 2.576551 2.368297 13 H 3.874849 3.565621 4.833965 4.377033 3.247085 14 H 3.344122 3.582522 4.009620 4.351205 3.809200 15 H 2.775972 2.404862 3.159542 2.547206 3.042954 16 H 3.398609 2.385590 4.158954 2.600933 2.305219 6 7 8 9 10 6 C 0.000000 7 C 1.382152 0.000000 8 H 1.102072 2.149816 0.000000 9 H 2.152334 1.098947 2.471554 0.000000 10 H 2.168563 1.100721 3.110423 1.852472 0.000000 11 C 2.715246 2.119998 3.442101 2.577267 2.368498 12 C 3.050574 2.900725 3.903390 3.682411 2.920277 13 H 3.398614 2.385880 4.158931 2.601352 2.305236 14 H 2.775819 2.405123 3.159361 2.547743 3.042899 15 H 3.344584 3.583126 4.010063 4.351877 3.809393 16 H 3.875010 3.565949 4.834117 4.377412 3.247039 11 12 13 14 15 11 C 0.000000 12 C 1.383562 0.000000 13 H 1.100664 2.154327 0.000000 14 H 1.099584 2.157120 1.858942 0.000000 15 H 2.157070 1.099604 3.102526 2.489192 0.000000 16 H 2.154270 1.100682 2.478762 3.102556 1.858932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.256396 0.700526 -0.284605 2 6 0 -0.381021 1.417068 0.509556 3 1 0 -1.845621 1.227179 -1.052713 4 1 0 -0.269027 2.500331 0.362246 5 1 0 -0.085976 1.054839 1.506232 6 6 0 -1.258386 -0.697154 -0.284609 7 6 0 -0.385148 -1.416234 0.509573 8 1 0 -1.849008 -1.222085 -1.052838 9 1 0 -0.276216 -2.499795 0.362210 10 1 0 -0.088765 -1.054814 1.506126 11 6 0 1.456662 -0.693640 -0.251994 12 6 0 1.458404 0.689920 -0.251766 13 1 0 1.994217 -1.242099 0.536477 14 1 0 1.307245 -1.246160 -1.190867 15 1 0 1.310871 1.243029 -1.190613 16 1 0 1.997582 1.236660 0.536817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3719492 3.8540594 2.4480331 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1472164572 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111671630930 A.U. after 11 cycles Convg = 0.4436D-08 -V/T = 1.0052 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 0.000364065 -0.000186348 0.000047620 2 6 -0.000321467 -0.000410552 -0.000057124 3 1 -0.000051851 -0.000348873 -0.000052415 4 1 0.000043474 0.000003340 0.000056678 5 1 -0.000017383 -0.000191567 -0.000069372 6 6 0.000371715 0.000181351 0.000041836 7 6 -0.000307243 0.000419839 -0.000074976 8 1 -0.000054955 0.000348909 -0.000044341 9 1 0.000050043 -0.000000894 0.000054982 10 1 -0.000020460 0.000192996 -0.000066395 11 6 -0.000108646 0.000679723 0.000377654 12 6 -0.000059882 -0.000688529 0.000356716 13 1 0.000137803 0.000032080 -0.000357345 14 1 -0.000076492 0.000221581 0.000069974 15 1 -0.000085101 -0.000221279 0.000074855 16 1 0.000136381 -0.000031779 -0.000358349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688529 RMS 0.000244989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001081027 RMS 0.000133555 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04130 0.01214 0.01307 0.02129 0.02672 Eigenvalues --- 0.02714 0.03050 0.03589 0.03950 0.04455 Eigenvalues --- 0.04755 0.04929 0.05442 0.05552 0.05858 Eigenvalues --- 0.05972 0.06034 0.06488 0.07753 0.08750 Eigenvalues --- 0.09080 0.10539 0.10752 0.12538 0.12611 Eigenvalues --- 0.12947 0.13241 0.15780 0.24986 0.25143 Eigenvalues --- 0.27470 0.28032 0.28155 0.28621 0.28968 Eigenvalues --- 0.29417 0.33432 0.33434 0.36931 0.38392 Eigenvalues --- 0.40539 0.50390 Eigenvectors required to have negative eigenvalues: R8 R19 R11 R22 D5 1 0.33844 0.33722 0.23416 0.23394 0.18279 D33 R10 R20 D75 D82 1 -0.18234 0.17448 0.17334 0.16116 -0.16111 RFO step: Lambda0=2.307375251D-07 Lambda=-1.49652337D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126407 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61193 -0.00030 0.00000 -0.00038 -0.00038 2.61155 R2 2.08259 -0.00010 0.00000 -0.00032 -0.00032 2.08227 R3 2.64124 -0.00099 0.00000 -0.00268 -0.00268 2.63855 R4 5.13064 -0.00004 0.00000 0.00038 0.00038 5.13102 R5 5.24583 -0.00009 0.00000 0.00034 0.00034 5.24617 R6 2.07672 0.00007 0.00000 0.00009 0.00009 2.07682 R7 2.08009 0.00002 0.00000 0.00009 0.00009 2.08018 R8 4.00508 0.00000 0.00000 -0.00006 -0.00006 4.00502 R9 4.54453 0.00001 0.00000 0.00216 0.00216 4.54669 R10 4.50811 0.00005 0.00000 0.00316 0.00316 4.51128 R11 4.86898 -0.00005 0.00000 -0.00144 -0.00144 4.86754 R12 4.47543 -0.00006 0.00000 0.00119 0.00119 4.47662 R13 2.61189 -0.00031 0.00000 -0.00041 -0.00041 2.61148 R14 2.08261 -0.00011 0.00000 -0.00034 -0.00034 2.08227 R15 5.13107 -0.00004 0.00000 0.00018 0.00018 5.13125 R16 5.24554 -0.00010 0.00000 0.00040 0.00040 5.24594 R17 2.07671 0.00007 0.00000 0.00009 0.00009 2.07680 R18 2.08006 0.00002 0.00000 0.00009 0.00009 2.08016 R19 4.00622 -0.00001 0.00000 -0.00070 -0.00070 4.00552 R20 4.50866 0.00005 0.00000 0.00279 0.00279 4.51145 R21 4.54502 0.00000 0.00000 0.00183 0.00183 4.54685 R22 4.87033 -0.00006 0.00000 -0.00207 -0.00207 4.86826 R23 4.47581 -0.00006 0.00000 0.00089 0.00089 4.47671 R24 2.61455 -0.00108 0.00000 -0.00186 -0.00186 2.61270 R25 2.07995 -0.00022 0.00000 -0.00062 -0.00062 2.07934 R26 2.07791 -0.00010 0.00000 -0.00024 -0.00024 2.07768 R27 2.07795 -0.00010 0.00000 -0.00025 -0.00025 2.07770 R28 2.07999 -0.00022 0.00000 -0.00062 -0.00062 2.07937 A1 2.08442 0.00014 0.00000 0.00226 0.00226 2.08668 A2 2.11685 -0.00006 0.00000 -0.00104 -0.00104 2.11581 A3 2.06817 -0.00007 0.00000 -0.00106 -0.00106 2.06710 A4 2.14708 0.00006 0.00000 0.00097 0.00097 2.14805 A5 1.74527 0.00008 0.00000 0.00106 0.00106 1.74633 A6 1.56831 -0.00001 0.00000 0.00000 0.00000 1.56832 A7 1.76883 -0.00004 0.00000 -0.00048 -0.00048 1.76835 A8 2.09271 0.00001 0.00000 -0.00003 -0.00003 2.09268 A9 2.11696 -0.00003 0.00000 -0.00056 -0.00056 2.11640 A10 2.21285 0.00003 0.00000 -0.00003 -0.00003 2.21281 A11 2.00252 0.00002 0.00000 0.00054 0.00054 2.00306 A12 1.47553 0.00002 0.00000 0.00016 0.00016 1.47569 A13 1.54526 -0.00007 0.00000 -0.00141 -0.00141 1.54385 A14 2.01279 -0.00004 0.00000 0.00064 0.00064 2.01343 A15 1.26349 0.00006 0.00000 0.00196 0.00196 1.26545 A16 0.79699 -0.00006 0.00000 -0.00069 -0.00069 0.79630 A17 2.11690 -0.00006 0.00000 -0.00105 -0.00105 2.11584 A18 2.06812 -0.00007 0.00000 -0.00103 -0.00103 2.06709 A19 1.56808 -0.00001 0.00000 0.00016 0.00016 1.56824 A20 1.76855 -0.00004 0.00000 -0.00033 -0.00033 1.76822 A21 2.08441 0.00014 0.00000 0.00224 0.00224 2.08664 A22 2.14703 0.00006 0.00000 0.00096 0.00096 2.14799 A23 1.74523 0.00008 0.00000 0.00104 0.00104 1.74627 A24 2.09272 0.00001 0.00000 -0.00010 -0.00010 2.09262 A25 2.11708 -0.00003 0.00000 -0.00058 -0.00058 2.11649 A26 2.21252 0.00003 0.00000 0.00020 0.00020 2.21272 A27 2.00255 0.00002 0.00000 0.00051 0.00051 2.00306 A28 1.54542 -0.00007 0.00000 -0.00144 -0.00144 1.54397 A29 1.47582 0.00002 0.00000 0.00010 0.00010 1.47592 A30 1.26327 0.00006 0.00000 0.00205 0.00205 1.26532 A31 2.01242 -0.00004 0.00000 0.00082 0.00082 2.01324 A32 0.79690 -0.00006 0.00000 -0.00062 -0.00061 0.79628 A33 0.83609 -0.00004 0.00000 0.00005 0.00005 0.83615 A34 0.87144 -0.00006 0.00000 -0.00030 -0.00030 0.87113 A35 1.57335 0.00001 0.00000 -0.00008 -0.00008 1.57327 A36 2.09015 0.00002 0.00000 0.00199 0.00199 2.09213 A37 1.91971 -0.00006 0.00000 -0.00076 -0.00076 1.91896 A38 0.76341 0.00003 0.00000 0.00034 0.00034 0.76375 A39 2.34845 -0.00003 0.00000 -0.00040 -0.00040 2.34804 A40 1.37806 0.00002 0.00000 0.00091 0.00091 1.37897 A41 1.32841 0.00007 0.00000 0.00186 0.00186 1.33027 A42 1.72459 -0.00009 0.00000 -0.00138 -0.00138 1.72321 A43 1.27755 0.00012 0.00000 0.00294 0.00294 1.28049 A44 2.05841 0.00006 0.00000 0.00164 0.00164 2.06004 A45 2.09159 0.00004 0.00000 0.00029 0.00029 2.09187 A46 2.09762 -0.00008 0.00000 -0.00129 -0.00129 2.09633 A47 2.01268 0.00003 0.00000 -0.00005 -0.00006 2.01262 A48 0.83625 -0.00004 0.00000 0.00001 0.00001 0.83626 A49 0.87150 -0.00006 0.00000 -0.00034 -0.00034 0.87117 A50 1.57344 0.00001 0.00000 -0.00008 -0.00008 1.57337 A51 2.09041 0.00002 0.00000 0.00189 0.00189 2.09230 A52 1.91990 -0.00006 0.00000 -0.00074 -0.00074 1.91916 A53 0.76358 0.00003 0.00000 0.00026 0.00026 0.76384 A54 2.34878 -0.00004 0.00000 -0.00045 -0.00045 2.34833 A55 1.32851 0.00007 0.00000 0.00179 0.00179 1.33030 A56 1.37827 0.00002 0.00000 0.00082 0.00083 1.37910 A57 1.72479 -0.00009 0.00000 -0.00135 -0.00135 1.72344 A58 2.05871 0.00006 0.00000 0.00148 0.00148 2.06019 A59 1.27769 0.00012 0.00000 0.00289 0.00289 1.28058 A60 2.09751 -0.00008 0.00000 -0.00126 -0.00126 2.09625 A61 2.09147 0.00004 0.00000 0.00036 0.00036 2.09183 A62 2.01260 0.00002 0.00000 -0.00007 -0.00007 2.01253 D1 -0.01355 0.00001 0.00000 -0.00055 -0.00055 -0.01410 D2 2.71139 0.00001 0.00000 -0.00057 -0.00057 2.71082 D3 -1.98850 0.00008 0.00000 0.00172 0.00172 -1.98679 D4 2.94797 0.00004 0.00000 0.00033 0.00033 2.94830 D5 -0.61028 0.00004 0.00000 0.00032 0.00032 -0.60997 D6 0.97301 0.00012 0.00000 0.00260 0.00260 0.97562 D7 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D8 -2.96299 -0.00006 0.00000 -0.00131 -0.00131 -2.96429 D9 -0.72536 -0.00002 0.00000 -0.00047 -0.00047 -0.72583 D10 -1.07683 -0.00002 0.00000 -0.00067 -0.00067 -1.07749 D11 2.96321 0.00005 0.00000 0.00113 0.00113 2.96434 D12 0.00016 0.00000 0.00000 -0.00010 -0.00010 0.00006 D13 2.23778 0.00004 0.00000 0.00074 0.00074 2.23852 D14 1.88632 0.00003 0.00000 0.00055 0.00055 1.88686 D15 0.72534 0.00002 0.00000 0.00040 0.00040 0.72574 D16 -2.23771 -0.00004 0.00000 -0.00082 -0.00082 -2.23853 D17 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D18 -0.35155 0.00000 0.00000 -0.00018 -0.00018 -0.35173 D19 1.07680 0.00002 0.00000 0.00058 0.00058 1.07737 D20 -1.88626 -0.00004 0.00000 -0.00065 -0.00064 -1.88690 D21 0.35137 0.00000 0.00000 0.00019 0.00019 0.35156 D22 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D23 1.30590 0.00010 0.00000 0.00201 0.00202 1.30792 D24 2.33888 0.00019 0.00000 0.00256 0.00256 2.34144 D25 -2.17398 0.00007 0.00000 0.00090 0.00090 -2.17308 D26 1.92627 0.00002 0.00000 -0.00025 -0.00025 1.92601 D27 -2.80314 0.00003 0.00000 0.00109 0.00109 -2.80205 D28 -1.77016 0.00012 0.00000 0.00164 0.00164 -1.76852 D29 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D30 -2.18277 -0.00006 0.00000 -0.00118 -0.00118 -2.18395 D31 1.93716 0.00016 0.00000 0.00224 0.00224 1.93940 D32 -2.94791 -0.00004 0.00000 -0.00047 -0.00047 -2.94838 D33 0.60988 -0.00004 0.00000 -0.00011 -0.00011 0.60976 D34 -0.97300 -0.00012 0.00000 -0.00265 -0.00265 -0.97564 D35 0.01351 -0.00001 0.00000 0.00043 0.00043 0.01394 D36 -2.71189 -0.00001 0.00000 0.00079 0.00079 -2.71110 D37 1.98842 -0.00008 0.00000 -0.00174 -0.00174 1.98668 D38 2.80315 -0.00003 0.00000 -0.00109 -0.00109 2.80206 D39 1.77031 -0.00012 0.00000 -0.00172 -0.00172 1.76859 D40 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D41 2.18308 0.00006 0.00000 0.00108 0.00108 2.18415 D42 -1.30615 -0.00010 0.00000 -0.00186 -0.00186 -1.30801 D43 -2.33899 -0.00020 0.00000 -0.00248 -0.00248 -2.34147 D44 2.17405 -0.00007 0.00000 -0.00078 -0.00078 2.17326 D45 -1.92623 -0.00002 0.00000 0.00031 0.00032 -1.92591 D46 -1.93724 -0.00016 0.00000 -0.00231 -0.00231 -1.93955 D47 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D48 0.40420 -0.00004 0.00000 0.00035 0.00035 0.40455 D49 0.35296 0.00001 0.00000 0.00102 0.00102 0.35398 D50 0.86184 -0.00005 0.00000 -0.00017 -0.00018 0.86167 D51 -1.40221 0.00001 0.00000 -0.00010 -0.00010 -1.40231 D52 2.18199 0.00004 0.00000 0.00241 0.00241 2.18440 D53 -0.40441 0.00004 0.00000 -0.00033 -0.00033 -0.40474 D54 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D55 -0.05136 0.00004 0.00000 0.00067 0.00067 -0.05069 D56 0.45752 -0.00001 0.00000 -0.00052 -0.00052 0.45700 D57 -1.80653 0.00004 0.00000 -0.00044 -0.00044 -1.80697 D58 1.77767 0.00008 0.00000 0.00207 0.00207 1.77974 D59 -0.35329 -0.00001 0.00000 -0.00098 -0.00098 -0.35427 D60 0.05100 -0.00004 0.00000 -0.00064 -0.00064 0.05036 D61 -0.00024 0.00000 0.00000 0.00002 0.00002 -0.00022 D62 0.50864 -0.00005 0.00000 -0.00117 -0.00117 0.50747 D63 -1.75541 0.00000 0.00000 -0.00110 -0.00110 -1.75651 D64 1.82878 0.00004 0.00000 0.00142 0.00142 1.83020 D65 -0.86195 0.00005 0.00000 0.00016 0.00016 -0.86179 D66 -0.45766 0.00001 0.00000 0.00050 0.00050 -0.45716 D67 -0.50890 0.00005 0.00000 0.00116 0.00116 -0.50774 D68 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D69 -2.26408 0.00005 0.00000 0.00005 0.00005 -2.26403 D70 1.32012 0.00009 0.00000 0.00256 0.00256 1.32268 D71 -2.18182 -0.00004 0.00000 -0.00248 -0.00248 -2.18430 D72 -1.77753 -0.00008 0.00000 -0.00214 -0.00214 -1.77967 D73 -1.82877 -0.00004 0.00000 -0.00147 -0.00147 -1.83024 D74 -1.31989 -0.00009 0.00000 -0.00266 -0.00266 -1.32256 D75 2.69924 -0.00004 0.00000 -0.00259 -0.00259 2.69665 D76 0.00025 0.00000 0.00000 -0.00007 -0.00007 0.00018 D77 1.40159 -0.00001 0.00000 0.00026 0.00026 1.40184 D78 1.80588 -0.00004 0.00000 0.00060 0.00060 1.80647 D79 1.75463 0.00000 0.00000 0.00126 0.00126 1.75589 D80 2.26351 -0.00005 0.00000 0.00007 0.00007 2.26358 D81 -0.00054 0.00000 0.00000 0.00014 0.00014 -0.00039 D82 -2.69953 0.00004 0.00000 0.00266 0.00266 -2.69687 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.006891 0.001800 NO RMS Displacement 0.001264 0.001200 NO Predicted change in Energy=-7.368076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257853 0.699074 -0.297121 2 6 0 -0.390297 1.414898 0.505869 3 1 0 -1.841106 1.224191 -1.070577 4 1 0 -0.277010 2.498344 0.360535 5 1 0 -0.105117 1.051329 1.504976 6 6 0 -1.258926 -0.697189 -0.297066 7 6 0 -0.392498 -1.414300 0.505928 8 1 0 -1.842940 -1.221457 -1.070521 9 1 0 -0.281002 -2.497933 0.360663 10 1 0 -0.106533 -1.051114 1.504936 11 6 0 1.455796 -0.692325 -0.239318 12 6 0 1.456731 0.690255 -0.239177 13 1 0 1.988072 -1.240531 0.552449 14 1 0 1.315539 -1.243704 -1.180126 15 1 0 1.317583 1.241946 -1.179982 16 1 0 1.989911 1.237544 0.552639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381974 0.000000 3 H 1.101891 2.150906 0.000000 4 H 2.152194 1.099004 2.473448 0.000000 5 H 2.168050 1.100784 3.110790 1.852875 0.000000 6 C 1.396263 2.420771 2.151499 3.407055 2.763321 7 C 2.420760 2.829200 3.397862 3.917048 2.675820 8 H 2.151491 3.397874 2.445649 4.282170 3.849516 9 H 3.407018 3.917050 4.282123 4.996279 3.733316 10 H 2.763351 2.675794 3.849548 3.733278 2.102443 11 C 3.050118 2.898922 3.903022 3.680055 2.918791 12 C 2.715217 2.119366 3.442680 2.575791 2.368927 13 H 3.875547 3.565125 4.834425 4.375684 3.246748 14 H 3.343117 3.580589 4.008355 4.348882 3.807258 15 H 2.776153 2.406005 3.160633 2.548423 3.044571 16 H 3.400002 2.387264 4.160732 2.601048 2.308845 6 7 8 9 10 6 C 0.000000 7 C 1.381936 0.000000 8 H 1.101891 2.150852 0.000000 9 H 2.152121 1.098997 2.473323 0.000000 10 H 2.168060 1.100771 3.110805 1.852859 0.000000 11 C 2.715340 2.119630 3.442752 2.576173 2.368971 12 C 3.050106 2.898963 3.903026 3.680227 2.918576 13 H 3.399984 2.387357 4.160655 2.601257 2.308783 14 H 2.776030 2.406091 3.160459 2.548738 3.044493 15 H 3.343379 3.580826 4.008647 4.349225 3.807232 16 H 3.875581 3.565155 4.834468 4.375807 3.246521 11 12 13 14 15 11 C 0.000000 12 C 1.382580 0.000000 13 H 1.100338 2.153353 0.000000 14 H 1.099459 2.155346 1.858528 0.000000 15 H 2.155308 1.099473 3.100575 2.485650 0.000000 16 H 2.153338 1.100353 2.478075 3.100619 1.858499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.257098 0.698674 -0.285148 2 6 0 -0.382564 1.414751 0.510010 3 1 0 -1.847449 1.223624 -1.053313 4 1 0 -0.270918 2.498233 0.363679 5 1 0 -0.088291 1.051255 1.506504 6 6 0 -1.257748 -0.697588 -0.285104 7 6 0 -0.383909 -1.414448 0.510047 8 1 0 -1.848544 -1.222024 -1.053278 9 1 0 -0.273398 -2.498045 0.363767 10 1 0 -0.089072 -1.051188 1.506445 11 6 0 1.457382 -0.691904 -0.251799 12 6 0 1.457900 0.690676 -0.251644 13 1 0 1.996930 -1.239959 0.535136 14 1 0 1.308827 -1.243314 -1.191314 15 1 0 1.310121 1.242336 -1.191151 16 1 0 1.998021 1.238116 0.535347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3799570 3.8524704 2.4504328 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1775822154 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111664739496 A.U. after 10 cycles Convg = 0.8977D-08 -V/T = 1.0052 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 0.000057380 0.000968735 -0.000131799 2 6 0.000149791 0.000170520 0.000021044 3 1 -0.000025440 -0.000051135 -0.000085308 4 1 0.000040225 -0.000019133 0.000109251 5 1 0.000020194 -0.000082536 -0.000075481 6 6 0.000045363 -0.000947686 -0.000150475 7 6 0.000165106 -0.000189846 0.000033918 8 1 -0.000031988 0.000051207 -0.000085556 9 1 0.000050651 0.000014533 0.000108526 10 1 0.000018134 0.000085510 -0.000069731 11 6 -0.000242946 -0.000503388 0.000313265 12 6 -0.000201584 0.000507294 0.000294257 13 1 0.000144641 -0.000141998 -0.000137312 14 1 -0.000159571 0.000014376 -0.000006145 15 1 -0.000169406 -0.000014235 -0.000001618 16 1 0.000139451 0.000137780 -0.000136837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968735 RMS 0.000251684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000945614 RMS 0.000097780 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04542 -0.00050 0.01221 0.02129 0.02673 Eigenvalues --- 0.02755 0.02851 0.03051 0.03755 0.03953 Eigenvalues --- 0.04754 0.04869 0.05441 0.05520 0.05859 Eigenvalues --- 0.05894 0.06034 0.06462 0.07752 0.08525 Eigenvalues --- 0.09080 0.10535 0.10867 0.12540 0.12658 Eigenvalues --- 0.12887 0.13238 0.15786 0.24985 0.25144 Eigenvalues --- 0.27460 0.28026 0.28177 0.28612 0.28965 Eigenvalues --- 0.29402 0.33432 0.33446 0.38206 0.38384 Eigenvalues --- 0.40522 0.53224 Eigenvectors required to have negative eigenvalues: R19 R8 R22 R11 D82 1 0.32405 0.31567 0.24152 0.23209 -0.19447 D75 D33 D5 D36 D2 1 0.19353 -0.17097 0.16845 -0.15102 0.14800 RFO step: Lambda0=7.708929914D-07 Lambda=-6.48224877D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.02162305 RMS(Int)= 0.00075231 Iteration 2 RMS(Cart)= 0.00057905 RMS(Int)= 0.00047511 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00047511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61155 0.00015 0.00000 0.00067 0.00080 2.61235 R2 2.08227 0.00005 0.00000 0.00136 0.00136 2.08363 R3 2.63855 0.00095 0.00000 0.04866 0.04824 2.68679 R4 5.13102 -0.00001 0.00000 0.02662 0.02661 5.15763 R5 5.24617 -0.00011 0.00000 0.00647 0.00662 5.25278 R6 2.07682 -0.00003 0.00000 -0.00508 -0.00454 2.07228 R7 2.08018 0.00001 0.00000 0.00049 0.00050 2.08068 R8 4.00502 -0.00003 0.00000 0.06545 0.06525 4.07027 R9 4.54669 -0.00005 0.00000 0.08708 0.08714 4.63383 R10 4.51128 -0.00001 0.00000 0.12512 0.12492 4.63620 R11 4.86754 0.00000 0.00000 0.02395 0.02369 4.89123 R12 4.47662 -0.00006 0.00000 0.05637 0.05639 4.53301 R13 2.61148 0.00018 0.00000 0.00131 0.00138 2.61286 R14 2.08227 0.00005 0.00000 0.00114 0.00114 2.08341 R15 5.13125 -0.00001 0.00000 0.01805 0.01801 5.14926 R16 5.24594 -0.00011 0.00000 0.00917 0.00932 5.25525 R17 2.07680 -0.00002 0.00000 -0.00504 -0.00449 2.07231 R18 2.08016 0.00001 0.00000 0.00071 0.00077 2.08092 R19 4.00552 -0.00003 0.00000 0.03669 0.03655 4.04207 R20 4.51145 -0.00002 0.00000 0.10819 0.10795 4.61940 R21 4.54685 -0.00005 0.00000 0.07214 0.07217 4.61902 R22 4.86826 0.00000 0.00000 -0.00449 -0.00483 4.86343 R23 4.47671 -0.00006 0.00000 0.04286 0.04303 4.51973 R24 2.61270 0.00067 0.00000 0.01097 0.01140 2.62410 R25 2.07934 0.00005 0.00000 0.00167 0.00203 2.08137 R26 2.07768 0.00007 0.00000 0.00624 0.00619 2.08387 R27 2.07770 0.00007 0.00000 0.00605 0.00594 2.08365 R28 2.07937 0.00005 0.00000 0.00133 0.00159 2.08095 A1 2.08668 0.00003 0.00000 0.03157 0.03169 2.11837 A2 2.11581 -0.00001 0.00000 -0.01322 -0.01398 2.10184 A3 2.06710 -0.00002 0.00000 -0.01307 -0.01295 2.05416 A4 2.14805 0.00003 0.00000 0.01905 0.01838 2.16643 A5 1.74633 0.00001 0.00000 0.01919 0.01857 1.76490 A6 1.56832 -0.00003 0.00000 -0.00732 -0.00717 1.56115 A7 1.76835 -0.00003 0.00000 -0.01529 -0.01516 1.75320 A8 2.09268 0.00005 0.00000 0.01677 0.01624 2.10892 A9 2.11640 -0.00006 0.00000 -0.01318 -0.01298 2.10342 A10 2.21281 -0.00002 0.00000 -0.02488 -0.02591 2.18691 A11 2.00306 0.00002 0.00000 0.01011 0.00982 2.01288 A12 1.47569 0.00005 0.00000 0.00616 0.00620 1.48189 A13 1.54385 -0.00003 0.00000 -0.03974 -0.03888 1.50497 A14 2.01343 0.00001 0.00000 -0.00237 -0.00328 2.01016 A15 1.26545 0.00003 0.00000 0.03769 0.03744 1.30290 A16 0.79630 0.00002 0.00000 -0.02332 -0.02292 0.77338 A17 2.11584 -0.00001 0.00000 -0.01351 -0.01424 2.10160 A18 2.06709 -0.00002 0.00000 -0.01198 -0.01194 2.05515 A19 1.56824 -0.00003 0.00000 0.00000 0.00005 1.56829 A20 1.76822 -0.00003 0.00000 -0.00828 -0.00826 1.75996 A21 2.08664 0.00003 0.00000 0.03080 0.03096 2.11761 A22 2.14799 0.00003 0.00000 0.01813 0.01769 2.16567 A23 1.74627 0.00001 0.00000 0.01828 0.01789 1.76416 A24 2.09262 0.00006 0.00000 0.01370 0.01332 2.10594 A25 2.11649 -0.00007 0.00000 -0.01395 -0.01360 2.10289 A26 2.21272 -0.00003 0.00000 -0.01503 -0.01627 2.19645 A27 2.00306 0.00002 0.00000 0.00879 0.00866 2.01172 A28 1.54397 -0.00003 0.00000 -0.04127 -0.04039 1.50359 A29 1.47592 0.00005 0.00000 0.00325 0.00333 1.47925 A30 1.26532 0.00003 0.00000 0.04171 0.04158 1.30690 A31 2.01324 0.00002 0.00000 0.00541 0.00458 2.01782 A32 0.79628 0.00002 0.00000 -0.02022 -0.01996 0.77632 A33 0.83615 0.00005 0.00000 0.00134 0.00135 0.83750 A34 0.87113 0.00003 0.00000 -0.00844 -0.00830 0.86284 A35 1.57327 0.00003 0.00000 0.00324 0.00315 1.57641 A36 2.09213 0.00004 0.00000 0.04359 0.04252 2.13465 A37 1.91896 0.00006 0.00000 -0.00780 -0.00821 1.91074 A38 0.76375 0.00001 0.00000 -0.00080 -0.00077 0.76298 A39 2.34804 0.00005 0.00000 -0.00504 -0.00565 2.34240 A40 1.37897 -0.00005 0.00000 0.01044 0.01117 1.39014 A41 1.33027 0.00001 0.00000 0.03562 0.03605 1.36632 A42 1.72321 0.00001 0.00000 -0.02143 -0.02162 1.70159 A43 1.28049 0.00005 0.00000 0.07025 0.07031 1.35080 A44 2.06004 0.00000 0.00000 0.02211 0.02132 2.08136 A45 2.09187 0.00005 0.00000 0.02120 0.02030 2.11218 A46 2.09633 -0.00003 0.00000 -0.02481 -0.02472 2.07161 A47 2.01262 -0.00002 0.00000 -0.01932 -0.01998 1.99264 A48 0.83626 0.00004 0.00000 -0.00107 -0.00109 0.83517 A49 0.87117 0.00002 0.00000 -0.01041 -0.01027 0.86090 A50 1.57337 0.00003 0.00000 0.00408 0.00398 1.57734 A51 2.09230 0.00004 0.00000 0.03876 0.03754 2.12983 A52 1.91916 0.00005 0.00000 -0.00704 -0.00754 1.91162 A53 0.76384 0.00000 0.00000 -0.00446 -0.00440 0.75943 A54 2.34833 0.00005 0.00000 -0.00705 -0.00776 2.34057 A55 1.33030 0.00001 0.00000 0.03238 0.03274 1.36304 A56 1.37910 -0.00005 0.00000 0.00671 0.00744 1.38654 A57 1.72344 0.00001 0.00000 -0.02031 -0.02061 1.70283 A58 2.06019 -0.00001 0.00000 0.01493 0.01408 2.07427 A59 1.28058 0.00005 0.00000 0.06772 0.06778 1.34836 A60 2.09625 -0.00003 0.00000 -0.02340 -0.02318 2.07307 A61 2.09183 0.00004 0.00000 0.02383 0.02319 2.11502 A62 2.01253 -0.00002 0.00000 -0.01946 -0.02001 1.99252 D1 -0.01410 0.00000 0.00000 -0.03636 -0.03704 -0.05114 D2 2.71082 0.00004 0.00000 0.00439 0.00377 2.71458 D3 -1.98679 0.00002 0.00000 0.03155 0.02985 -1.95693 D4 2.94830 0.00000 0.00000 -0.00314 -0.00349 2.94481 D5 -0.60997 0.00004 0.00000 0.03761 0.03732 -0.57265 D6 0.97562 0.00001 0.00000 0.06476 0.06340 1.03902 D7 -0.00002 0.00000 0.00000 -0.00379 -0.00392 -0.00393 D8 -2.96429 0.00000 0.00000 -0.04121 -0.04078 -3.00507 D9 -0.72583 0.00002 0.00000 -0.02429 -0.02441 -0.75024 D10 -1.07749 -0.00001 0.00000 -0.02916 -0.02914 -1.10663 D11 2.96434 0.00000 0.00000 0.03353 0.03292 2.99726 D12 0.00006 0.00000 0.00000 -0.00389 -0.00394 -0.00388 D13 2.23852 0.00001 0.00000 0.01303 0.01243 2.25095 D14 1.88686 -0.00001 0.00000 0.00816 0.00770 1.89456 D15 0.72574 -0.00001 0.00000 0.02099 0.02099 0.74673 D16 -2.23853 -0.00001 0.00000 -0.01644 -0.01587 -2.25440 D17 -0.00007 0.00000 0.00000 0.00048 0.00050 0.00043 D18 -0.35173 -0.00002 0.00000 -0.00438 -0.00423 -0.35596 D19 1.07737 0.00001 0.00000 0.02525 0.02512 1.10249 D20 -1.88690 0.00001 0.00000 -0.01217 -0.01175 -1.89865 D21 0.35156 0.00002 0.00000 0.00475 0.00463 0.35618 D22 -0.00010 0.00000 0.00000 -0.00012 -0.00011 -0.00021 D23 1.30792 0.00007 0.00000 0.04165 0.04244 1.35035 D24 2.34144 0.00005 0.00000 0.04153 0.04227 2.38372 D25 -2.17308 0.00003 0.00000 0.01300 0.01317 -2.15991 D26 1.92601 -0.00006 0.00000 -0.03482 -0.03571 1.89030 D27 -2.80205 0.00004 0.00000 0.02771 0.02828 -2.77376 D28 -1.76852 0.00001 0.00000 0.02758 0.02812 -1.74040 D29 0.00014 0.00000 0.00000 -0.00095 -0.00099 -0.00084 D30 -2.18395 -0.00009 0.00000 -0.04877 -0.04986 -2.23381 D31 1.93940 0.00002 0.00000 0.03532 0.03626 1.97565 D32 -2.94838 0.00001 0.00000 -0.00275 -0.00243 -2.95081 D33 0.60976 -0.00004 0.00000 -0.02874 -0.02861 0.58115 D34 -0.97564 -0.00001 0.00000 -0.06701 -0.06594 -1.04158 D35 0.01394 0.00000 0.00000 0.03075 0.03129 0.04523 D36 -2.71110 -0.00004 0.00000 0.00476 0.00510 -2.70599 D37 1.98668 -0.00002 0.00000 -0.03351 -0.03222 1.95446 D38 2.80206 -0.00004 0.00000 -0.02765 -0.02816 2.77390 D39 1.76859 -0.00001 0.00000 -0.03056 -0.03099 1.73761 D40 0.00014 0.00000 0.00000 -0.00095 -0.00099 -0.00084 D41 2.18415 0.00009 0.00000 0.04501 0.04598 2.23014 D42 -1.30801 -0.00007 0.00000 -0.03485 -0.03547 -1.34348 D43 -2.34147 -0.00004 0.00000 -0.03776 -0.03830 -2.37977 D44 2.17326 -0.00003 0.00000 -0.00815 -0.00830 2.16496 D45 -1.92591 0.00006 0.00000 0.03782 0.03867 -1.88724 D46 -1.93955 -0.00002 0.00000 -0.03822 -0.03899 -1.97854 D47 -0.00007 0.00000 0.00000 0.00049 0.00051 0.00044 D48 0.40455 0.00004 0.00000 0.00827 0.00832 0.41287 D49 0.35398 0.00007 0.00000 0.02757 0.02772 0.38170 D50 0.86167 0.00003 0.00000 -0.00670 -0.00676 0.85490 D51 -1.40231 0.00005 0.00000 0.00712 0.00713 -1.39518 D52 2.18440 0.00009 0.00000 0.06047 0.06057 2.24497 D53 -0.40474 -0.00003 0.00000 -0.00762 -0.00761 -0.41235 D54 -0.00011 0.00000 0.00000 0.00016 0.00019 0.00008 D55 -0.05069 0.00004 0.00000 0.01946 0.01960 -0.03109 D56 0.45700 -0.00001 0.00000 -0.01481 -0.01489 0.44212 D57 -1.80697 0.00002 0.00000 -0.00098 -0.00099 -1.80797 D58 1.77974 0.00005 0.00000 0.05236 0.05244 1.83218 D59 -0.35427 -0.00007 0.00000 -0.02607 -0.02621 -0.38049 D60 0.05036 -0.00004 0.00000 -0.01828 -0.01841 0.03195 D61 -0.00022 0.00000 0.00000 0.00101 0.00100 0.00078 D62 0.50747 -0.00004 0.00000 -0.03326 -0.03349 0.47398 D63 -1.75651 -0.00002 0.00000 -0.01943 -0.01960 -1.77610 D64 1.83020 0.00002 0.00000 0.03391 0.03384 1.86404 D65 -0.86179 -0.00003 0.00000 0.00570 0.00583 -0.85596 D66 -0.45716 0.00000 0.00000 0.01348 0.01363 -0.44353 D67 -0.50774 0.00004 0.00000 0.03278 0.03304 -0.47470 D68 -0.00005 0.00000 0.00000 -0.00150 -0.00145 -0.00150 D69 -2.26403 0.00002 0.00000 0.01233 0.01245 -2.25158 D70 1.32268 0.00006 0.00000 0.06567 0.06588 1.38856 D71 -2.18430 -0.00009 0.00000 -0.06373 -0.06378 -2.24807 D72 -1.77967 -0.00005 0.00000 -0.05595 -0.05597 -1.83564 D73 -1.83024 -0.00002 0.00000 -0.03665 -0.03657 -1.86681 D74 -1.32256 -0.00006 0.00000 -0.07092 -0.07105 -1.39361 D75 2.69665 -0.00004 0.00000 -0.05710 -0.05716 2.63949 D76 0.00018 0.00000 0.00000 -0.00375 -0.00372 -0.00354 D77 1.40184 -0.00005 0.00000 -0.00041 -0.00044 1.40140 D78 1.80647 -0.00001 0.00000 0.00737 0.00736 1.81383 D79 1.75589 0.00002 0.00000 0.02667 0.02677 1.78266 D80 2.26358 -0.00002 0.00000 -0.00761 -0.00772 2.25586 D81 -0.00039 0.00000 0.00000 0.00622 0.00618 0.00578 D82 -2.69687 0.00004 0.00000 0.05956 0.05961 -2.63726 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.087921 0.001800 NO RMS Displacement 0.021757 0.001200 NO Predicted change in Energy=-1.749015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261246 0.713411 -0.312271 2 6 0 -0.414060 1.414116 0.525766 3 1 0 -1.853362 1.225481 -1.088757 4 1 0 -0.273690 2.495200 0.407061 5 1 0 -0.144791 1.009831 1.513871 6 6 0 -1.259795 -0.708377 -0.312688 7 6 0 -0.407609 -1.407700 0.521875 8 1 0 -1.853499 -1.222116 -1.086687 9 1 0 -0.271695 -2.489375 0.403222 10 1 0 -0.141968 -1.006525 1.512372 11 6 0 1.463896 -0.698779 -0.233169 12 6 0 1.466822 0.689832 -0.233805 13 1 0 2.032832 -1.267216 0.519362 14 1 0 1.327179 -1.228396 -1.190688 15 1 0 1.326933 1.220512 -1.190140 16 1 0 2.034400 1.259128 0.518778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382396 0.000000 3 H 1.102610 2.171143 0.000000 4 H 2.160434 1.096602 2.518933 0.000000 5 H 2.160817 1.101047 3.120801 1.856870 0.000000 6 C 1.421788 2.433773 2.166659 3.428315 2.744410 7 C 2.433846 2.821826 3.408516 3.906884 2.626325 8 H 2.167198 3.409063 2.447598 4.306450 3.829383 9 H 3.427678 3.908008 4.304396 4.984576 3.673430 10 H 2.745958 2.628104 3.831005 3.674390 2.016358 11 C 3.070331 2.926948 3.929251 3.691964 2.925640 12 C 2.729298 2.153893 3.470085 2.588329 2.398764 13 H 3.932613 3.629995 4.888976 4.414570 3.303942 14 H 3.352935 3.600139 4.018426 4.356691 3.806704 15 H 2.779654 2.452116 3.181915 2.595742 3.085780 16 H 3.442343 2.453370 4.207136 2.620617 2.408575 6 7 8 9 10 6 C 0.000000 7 C 1.382668 0.000000 8 H 1.102491 2.170832 0.000000 9 H 2.158894 1.096618 2.515527 0.000000 10 H 2.160850 1.101177 3.119444 1.856310 0.000000 11 C 2.724869 2.138970 3.465182 2.573617 2.391740 12 C 3.065233 2.912762 3.925237 3.679076 2.918042 13 H 3.441802 2.444482 4.205353 2.611131 2.404949 14 H 2.780961 2.444282 3.182384 2.585926 3.084503 15 H 3.343905 3.584290 4.011519 4.342542 3.797491 16 H 3.926083 3.615990 4.883630 4.402578 3.294994 11 12 13 14 15 11 C 0.000000 12 C 1.388613 0.000000 13 H 1.101414 2.172018 0.000000 14 H 1.102737 2.148191 1.850331 0.000000 15 H 2.149007 1.102618 3.099916 2.448908 0.000000 16 H 2.173545 1.101192 2.526344 3.100034 1.849974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.281352 -0.668286 -0.305377 2 6 0 0.453064 -1.399790 0.525201 3 1 0 1.896650 -1.157845 -1.078352 4 1 0 0.351417 -2.484881 0.403624 5 1 0 0.162628 -1.007091 1.511984 6 6 0 1.230238 0.752581 -0.303382 7 6 0 0.348070 1.420083 0.526071 8 1 0 1.811269 1.288256 -1.072110 9 1 0 0.175322 2.496582 0.408263 10 1 0 0.089379 1.007935 1.513899 11 6 0 -1.491964 0.647722 -0.243946 12 6 0 -1.446375 -0.740140 -0.246970 13 1 0 -2.085890 1.194469 0.505341 14 1 0 -1.366843 1.183667 -1.199528 15 1 0 -1.281052 -1.263736 -1.203151 16 1 0 -1.999199 -1.330382 0.500441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3480555 3.7826350 2.4302006 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7313175281 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113155909533 A.U. after 16 cycles Convg = 0.3230D-08 -V/T = 1.0053 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 0.002540412 -0.016738782 0.004867733 2 6 -0.004825527 -0.004348174 -0.005982913 3 1 0.002817507 0.000125778 0.001065608 4 1 -0.000787119 0.000724759 -0.000041832 5 1 0.001930834 0.001253125 -0.000785911 6 6 0.002241408 0.017040454 0.004682177 7 6 -0.005496533 0.003720767 -0.005311952 8 1 0.002845673 -0.000055158 0.000927474 9 1 -0.000663428 -0.000938159 -0.000017330 10 1 0.001940462 -0.001151273 -0.000725662 11 6 0.006107516 0.011673898 -0.003515285 12 6 0.005558929 -0.011116643 -0.003402187 13 1 -0.004082837 0.001808437 0.001625294 14 1 -0.002965060 -0.000214968 0.002434088 15 1 -0.002982535 0.000145412 0.002500513 16 1 -0.004179699 -0.001929474 0.001680184 ------------------------------------------------------------------- Cartesian Forces: Max 0.017040454 RMS 0.005079565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018562672 RMS 0.001985683 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04592 0.01183 0.01329 0.02147 0.02554 Eigenvalues --- 0.02697 0.02823 0.03069 0.03684 0.04007 Eigenvalues --- 0.04672 0.04862 0.05421 0.05529 0.05823 Eigenvalues --- 0.05851 0.06066 0.06501 0.07718 0.08471 Eigenvalues --- 0.09010 0.10415 0.10771 0.12551 0.12709 Eigenvalues --- 0.12941 0.13244 0.15837 0.25143 0.25308 Eigenvalues --- 0.27361 0.28119 0.28253 0.28492 0.29046 Eigenvalues --- 0.29200 0.33432 0.33457 0.38434 0.38639 Eigenvalues --- 0.40685 0.54248 Eigenvectors required to have negative eigenvalues: R8 R19 R11 R22 R10 1 0.34426 0.33959 0.23983 0.23586 0.18537 R20 D5 D33 D75 D82 1 0.18194 0.17923 -0.17740 0.15320 -0.15305 RFO step: Lambda0=3.698739106D-04 Lambda=-2.95428154D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01730408 RMS(Int)= 0.00047702 Iteration 2 RMS(Cart)= 0.00036032 RMS(Int)= 0.00029587 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61235 -0.00578 0.00000 -0.00148 -0.00137 2.61098 R2 2.08363 -0.00221 0.00000 -0.00208 -0.00208 2.08155 R3 2.68679 -0.01856 0.00000 -0.04534 -0.04560 2.64119 R4 5.15763 -0.00134 0.00000 -0.02576 -0.02579 5.13184 R5 5.25278 -0.00045 0.00000 -0.00982 -0.00974 5.24304 R6 2.07228 0.00060 0.00000 0.00387 0.00420 2.07648 R7 2.08068 -0.00020 0.00000 -0.00054 -0.00052 2.08016 R8 4.07027 0.00041 0.00000 -0.05655 -0.05667 4.01360 R9 4.63383 -0.00086 0.00000 -0.07305 -0.07300 4.56083 R10 4.63620 -0.00021 0.00000 -0.09963 -0.09972 4.53647 R11 4.89123 0.00012 0.00000 -0.02087 -0.02101 4.87023 R12 4.53301 -0.00065 0.00000 -0.04749 -0.04749 4.48552 R13 2.61286 -0.00541 0.00000 -0.00173 -0.00165 2.61122 R14 2.08341 -0.00216 0.00000 -0.00189 -0.00189 2.08152 R15 5.14926 -0.00121 0.00000 -0.01957 -0.01963 5.12963 R16 5.25525 -0.00040 0.00000 -0.01170 -0.01163 5.24363 R17 2.07231 0.00069 0.00000 0.00387 0.00421 2.07652 R18 2.08092 -0.00018 0.00000 -0.00072 -0.00068 2.08024 R19 4.04207 0.00065 0.00000 -0.03573 -0.03583 4.00624 R20 4.61940 -0.00014 0.00000 -0.08714 -0.08726 4.53214 R21 4.61902 -0.00071 0.00000 -0.06196 -0.06193 4.55710 R22 4.86343 0.00031 0.00000 -0.00033 -0.00052 4.86292 R23 4.51973 -0.00052 0.00000 -0.03784 -0.03775 4.48199 R24 2.62410 -0.01332 0.00000 -0.01059 -0.01034 2.61376 R25 2.08137 -0.00195 0.00000 -0.00214 -0.00197 2.07940 R26 2.08387 -0.00120 0.00000 -0.00524 -0.00527 2.07860 R27 2.08365 -0.00124 0.00000 -0.00506 -0.00514 2.07851 R28 2.08095 -0.00201 0.00000 -0.00178 -0.00168 2.07927 A1 2.11837 -0.00088 0.00000 -0.02623 -0.02615 2.09222 A2 2.10184 0.00067 0.00000 0.01149 0.01101 2.11285 A3 2.05416 0.00020 0.00000 0.01136 0.01145 2.06561 A4 2.16643 -0.00084 0.00000 -0.01462 -0.01506 2.15137 A5 1.76490 -0.00067 0.00000 -0.01504 -0.01545 1.74945 A6 1.56115 0.00053 0.00000 0.00592 0.00601 1.56716 A7 1.75320 0.00061 0.00000 0.01228 0.01237 1.76557 A8 2.10892 0.00028 0.00000 -0.01265 -0.01300 2.09593 A9 2.10342 0.00116 0.00000 0.01118 0.01127 2.11469 A10 2.18691 0.00045 0.00000 0.02136 0.02077 2.20767 A11 2.01288 -0.00150 0.00000 -0.00914 -0.00933 2.00355 A12 1.48189 -0.00036 0.00000 -0.00387 -0.00384 1.47804 A13 1.50497 0.00014 0.00000 0.03077 0.03127 1.53624 A14 2.01016 -0.00085 0.00000 0.00448 0.00390 2.01405 A15 1.30290 -0.00109 0.00000 -0.02875 -0.02891 1.27399 A16 0.77338 -0.00050 0.00000 0.01802 0.01826 0.79164 A17 2.10160 0.00070 0.00000 0.01168 0.01121 2.11282 A18 2.05515 0.00019 0.00000 0.01061 0.01066 2.06581 A19 1.56829 0.00049 0.00000 0.00077 0.00080 1.56909 A20 1.75996 0.00059 0.00000 0.00738 0.00740 1.76736 A21 2.11761 -0.00090 0.00000 -0.02566 -0.02556 2.09205 A22 2.16567 -0.00083 0.00000 -0.01424 -0.01454 2.15113 A23 1.76416 -0.00067 0.00000 -0.01468 -0.01495 1.74921 A24 2.10594 0.00041 0.00000 -0.01052 -0.01078 2.09516 A25 2.10289 0.00104 0.00000 0.01140 0.01160 2.11449 A26 2.19645 0.00033 0.00000 0.01443 0.01372 2.21017 A27 2.01172 -0.00144 0.00000 -0.00838 -0.00847 2.00325 A28 1.50359 0.00006 0.00000 0.03164 0.03215 1.53574 A29 1.47925 -0.00039 0.00000 -0.00196 -0.00191 1.47734 A30 1.30690 -0.00108 0.00000 -0.03174 -0.03183 1.27506 A31 2.01782 -0.00090 0.00000 -0.00126 -0.00180 2.01601 A32 0.77632 -0.00051 0.00000 0.01592 0.01609 0.79241 A33 0.83750 -0.00074 0.00000 -0.00025 -0.00024 0.83726 A34 0.86284 -0.00070 0.00000 0.00748 0.00758 0.87042 A35 1.57641 -0.00051 0.00000 -0.00301 -0.00307 1.57334 A36 2.13465 -0.00104 0.00000 -0.02992 -0.03058 2.10407 A37 1.91074 -0.00103 0.00000 0.00638 0.00612 1.91686 A38 0.76298 -0.00027 0.00000 0.00100 0.00102 0.76400 A39 2.34240 -0.00088 0.00000 0.00503 0.00464 2.34704 A40 1.39014 0.00021 0.00000 -0.00776 -0.00733 1.38282 A41 1.36632 -0.00059 0.00000 -0.02817 -0.02791 1.33842 A42 1.70159 -0.00019 0.00000 0.01704 0.01692 1.71851 A43 1.35080 -0.00071 0.00000 -0.05384 -0.05379 1.29701 A44 2.08136 -0.00055 0.00000 -0.01506 -0.01558 2.06579 A45 2.11218 0.00001 0.00000 -0.01578 -0.01625 2.09593 A46 2.07161 0.00053 0.00000 0.01914 0.01920 2.09081 A47 1.99264 0.00011 0.00000 0.01576 0.01538 2.00801 A48 0.83517 -0.00083 0.00000 0.00145 0.00144 0.83661 A49 0.86090 -0.00072 0.00000 0.00888 0.00899 0.86989 A50 1.57734 -0.00050 0.00000 -0.00368 -0.00374 1.57360 A51 2.12983 -0.00103 0.00000 -0.02628 -0.02704 2.10280 A52 1.91162 -0.00111 0.00000 0.00584 0.00554 1.91716 A53 0.75943 -0.00028 0.00000 0.00357 0.00360 0.76304 A54 2.34057 -0.00096 0.00000 0.00648 0.00603 2.34660 A55 1.36304 -0.00055 0.00000 -0.02578 -0.02555 1.33749 A56 1.38654 0.00033 0.00000 -0.00502 -0.00458 1.38195 A57 1.70283 -0.00024 0.00000 0.01632 0.01614 1.71897 A58 2.07427 -0.00050 0.00000 -0.00986 -0.01040 2.06387 A59 1.34836 -0.00069 0.00000 -0.05212 -0.05208 1.29629 A60 2.07307 0.00055 0.00000 0.01796 0.01809 2.09116 A61 2.11502 -0.00010 0.00000 -0.01813 -0.01846 2.09656 A62 1.99252 0.00017 0.00000 0.01586 0.01553 2.00804 D1 -0.05114 0.00078 0.00000 0.03149 0.03101 -0.02013 D2 2.71458 0.00026 0.00000 -0.00351 -0.00394 2.71065 D3 -1.95693 -0.00010 0.00000 -0.02156 -0.02262 -1.97955 D4 2.94481 0.00067 0.00000 0.00472 0.00451 2.94932 D5 -0.57265 0.00016 0.00000 -0.03028 -0.03044 -0.60309 D6 1.03902 -0.00021 0.00000 -0.04833 -0.04912 0.98990 D7 -0.00393 0.00003 0.00000 0.00301 0.00294 -0.00099 D8 -3.00507 0.00022 0.00000 0.03175 0.03201 -2.97306 D9 -0.75024 -0.00037 0.00000 0.01959 0.01950 -0.73074 D10 -1.10663 -0.00013 0.00000 0.02287 0.02287 -1.08376 D11 2.99726 -0.00016 0.00000 -0.02588 -0.02625 2.97101 D12 -0.00388 0.00003 0.00000 0.00285 0.00283 -0.00105 D13 2.25095 -0.00057 0.00000 -0.00931 -0.00968 2.24127 D14 1.89456 -0.00032 0.00000 -0.00603 -0.00632 1.88825 D15 0.74673 0.00042 0.00000 -0.01694 -0.01692 0.72982 D16 -2.25440 0.00061 0.00000 0.01180 0.01216 -2.24224 D17 0.00043 0.00001 0.00000 -0.00036 -0.00035 0.00008 D18 -0.35596 0.00025 0.00000 0.00292 0.00301 -0.35295 D19 1.10249 0.00019 0.00000 -0.01978 -0.01985 1.08264 D20 -1.89865 0.00037 0.00000 0.00895 0.00923 -1.88942 D21 0.35618 -0.00022 0.00000 -0.00321 -0.00329 0.35290 D22 -0.00021 0.00002 0.00000 0.00007 0.00008 -0.00013 D23 1.35035 -0.00093 0.00000 -0.03545 -0.03492 1.31544 D24 2.38372 -0.00055 0.00000 -0.03583 -0.03534 2.34837 D25 -2.15991 -0.00034 0.00000 -0.01224 -0.01212 -2.17203 D26 1.89030 0.00070 0.00000 0.02694 0.02640 1.91670 D27 -2.77376 -0.00062 0.00000 -0.02250 -0.02211 -2.79587 D28 -1.74040 -0.00024 0.00000 -0.02289 -0.02253 -1.76293 D29 -0.00084 -0.00003 0.00000 0.00071 0.00069 -0.00015 D30 -2.23381 0.00101 0.00000 0.03988 0.03921 -2.19461 D31 1.97565 -0.00042 0.00000 -0.02899 -0.02840 1.94726 D32 -2.95081 -0.00054 0.00000 -0.00022 -0.00003 -2.95084 D33 0.58115 -0.00026 0.00000 0.02399 0.02407 0.60522 D34 -1.04158 0.00025 0.00000 0.05027 0.05092 -0.99067 D35 0.04523 -0.00064 0.00000 -0.02691 -0.02653 0.01871 D36 -2.70599 -0.00036 0.00000 -0.00269 -0.00243 -2.70842 D37 1.95446 0.00015 0.00000 0.02359 0.02442 1.97887 D38 2.77390 0.00060 0.00000 0.02234 0.02198 2.79588 D39 1.73761 0.00026 0.00000 0.02484 0.02455 1.76216 D40 -0.00084 -0.00003 0.00000 0.00071 0.00069 -0.00015 D41 2.23014 -0.00095 0.00000 -0.03686 -0.03625 2.19388 D42 -1.34348 0.00086 0.00000 0.03018 0.02974 -1.31374 D43 -2.37977 0.00053 0.00000 0.03268 0.03231 -2.34746 D44 2.16496 0.00024 0.00000 0.00855 0.00845 2.17342 D45 -1.88724 -0.00069 0.00000 -0.02902 -0.02849 -1.91573 D46 -1.97854 0.00052 0.00000 0.03091 0.03041 -1.94813 D47 0.00044 0.00001 0.00000 -0.00038 -0.00036 0.00008 D48 0.41287 -0.00115 0.00000 -0.00620 -0.00617 0.40670 D49 0.38170 -0.00128 0.00000 -0.02141 -0.02131 0.36039 D50 0.85490 -0.00078 0.00000 0.00626 0.00623 0.86113 D51 -1.39518 -0.00027 0.00000 -0.00526 -0.00525 -1.40043 D52 2.24497 -0.00173 0.00000 -0.04548 -0.04539 2.19957 D53 -0.41235 0.00115 0.00000 0.00565 0.00564 -0.40670 D54 0.00008 -0.00002 0.00000 -0.00018 -0.00016 -0.00008 D55 -0.03109 -0.00014 0.00000 -0.01539 -0.01531 -0.04639 D56 0.44212 0.00036 0.00000 0.01229 0.01223 0.45435 D57 -1.80797 0.00086 0.00000 0.00077 0.00075 -1.80721 D58 1.83218 -0.00059 0.00000 -0.03945 -0.03939 1.79279 D59 -0.38049 0.00128 0.00000 0.02029 0.02020 -0.36029 D60 0.03195 0.00011 0.00000 0.01447 0.01439 0.04633 D61 0.00078 -0.00001 0.00000 -0.00074 -0.00075 0.00002 D62 0.47398 0.00049 0.00000 0.02693 0.02678 0.50076 D63 -1.77610 0.00099 0.00000 0.01541 0.01531 -1.76080 D64 1.86404 -0.00046 0.00000 -0.02481 -0.02483 1.83921 D65 -0.85596 0.00079 0.00000 -0.00563 -0.00556 -0.86152 D66 -0.44353 -0.00038 0.00000 -0.01146 -0.01137 -0.45490 D67 -0.47470 -0.00050 0.00000 -0.02667 -0.02651 -0.50121 D68 -0.00150 -0.00001 0.00000 0.00100 0.00103 -0.00047 D69 -2.25158 0.00050 0.00000 -0.01052 -0.01045 -2.26203 D70 1.38856 -0.00096 0.00000 -0.05073 -0.05059 1.33798 D71 -2.24807 0.00173 0.00000 0.04759 0.04754 -2.20054 D72 -1.83564 0.00056 0.00000 0.04176 0.04173 -1.79391 D73 -1.86681 0.00044 0.00000 0.02655 0.02659 -1.84023 D74 -1.39361 0.00094 0.00000 0.05422 0.05412 -1.33949 D75 2.63949 0.00144 0.00000 0.04270 0.04265 2.68214 D76 -0.00354 -0.00001 0.00000 0.00248 0.00251 -0.00104 D77 1.40140 0.00025 0.00000 0.00057 0.00056 1.40196 D78 1.81383 -0.00091 0.00000 -0.00525 -0.00525 1.80858 D79 1.78266 -0.00104 0.00000 -0.02046 -0.02039 1.76227 D80 2.25586 -0.00054 0.00000 0.00721 0.00715 2.26301 D81 0.00578 -0.00003 0.00000 -0.00431 -0.00433 0.00145 D82 -2.63726 -0.00149 0.00000 -0.04453 -0.04447 -2.68173 Item Value Threshold Converged? Maximum Force 0.018563 0.000450 NO RMS Force 0.001986 0.000300 NO Maximum Displacement 0.068737 0.001800 NO RMS Displacement 0.017246 0.001200 NO Predicted change in Energy=-1.438177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257726 0.700207 -0.300818 2 6 0 -0.394823 1.412715 0.509579 3 1 0 -1.842011 1.223483 -1.074201 4 1 0 -0.277111 2.496353 0.370687 5 1 0 -0.113321 1.041874 1.507041 6 6 0 -1.258099 -0.697451 -0.300913 7 6 0 -0.394679 -1.410563 0.508618 8 1 0 -1.843399 -1.220502 -1.073652 9 1 0 -0.279285 -2.494478 0.369787 10 1 0 -0.113669 -1.040767 1.506655 11 6 0 1.455640 -0.693540 -0.237470 12 6 0 1.457167 0.689602 -0.237557 13 1 0 1.997680 -1.245736 0.544889 14 1 0 1.316601 -1.240002 -1.181890 15 1 0 1.318000 1.236567 -1.181614 16 1 0 1.999383 1.241265 0.544965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381670 0.000000 3 H 1.101511 2.153722 0.000000 4 H 2.153756 1.098826 2.481292 0.000000 5 H 2.166738 1.100771 3.111938 1.853006 0.000000 6 C 1.397659 2.419699 2.151492 3.407898 2.757620 7 C 2.419791 2.823279 3.396805 3.911118 2.662792 8 H 2.151606 3.396884 2.443986 4.284202 3.843370 9 H 3.407795 3.911399 4.283742 4.990831 3.718424 10 H 2.758046 2.663228 3.843802 3.718649 2.082641 11 C 3.051049 2.901484 3.905073 3.680720 2.918324 12 C 2.715650 2.123905 3.445225 2.577213 2.373636 13 H 3.885818 3.576686 4.843730 4.382722 3.258102 14 H 3.341834 3.581473 4.007141 4.348650 3.805520 15 H 2.774499 2.413488 3.161862 2.557553 3.052122 16 H 3.408350 2.400598 4.168731 2.605387 2.329992 6 7 8 9 10 6 C 0.000000 7 C 1.381796 0.000000 8 H 1.101492 2.153715 0.000000 9 H 2.153420 1.098845 2.480520 0.000000 10 H 2.166769 1.100816 3.111632 1.852883 0.000000 11 C 2.714483 2.120012 3.443914 2.573344 2.371764 12 C 3.049689 2.897724 3.904009 3.677295 2.916158 13 H 3.408239 2.398305 4.168237 2.602804 2.329120 14 H 2.774808 2.411511 3.161913 2.555047 3.051826 15 H 3.339513 3.577352 4.005407 4.344980 3.802987 16 H 3.883983 3.572821 4.842230 4.379360 3.255381 11 12 13 14 15 11 C 0.000000 12 C 1.383144 0.000000 13 H 1.100369 2.156366 0.000000 14 H 1.099946 2.152881 1.856251 0.000000 15 H 2.153060 1.099901 3.099130 2.476569 0.000000 16 H 2.156695 1.100305 2.487002 3.099178 1.856174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.264076 -0.685769 -0.289191 2 6 0 0.401871 -1.408407 0.512935 3 1 0 1.861306 -1.202000 -1.057403 4 1 0 0.297680 -2.493229 0.372496 5 1 0 0.107055 -1.041306 1.507931 6 6 0 1.248669 0.711805 -0.288672 7 6 0 0.369859 1.414690 0.513205 8 1 0 1.835095 1.241845 -1.055775 9 1 0 0.243514 2.497308 0.373793 10 1 0 0.083893 1.041206 1.508458 11 6 0 -1.465320 0.677233 -0.250158 12 6 0 -1.451230 -0.705839 -0.250863 13 1 0 -2.020719 1.222854 0.527430 14 1 0 -1.323797 1.225738 -1.193023 15 1 0 -1.297236 -1.250688 -1.193841 16 1 0 -1.994343 -1.264008 0.526405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3836171 3.8444561 2.4517990 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1585430274 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111693042270 A.U. after 13 cycles Convg = 0.8938D-08 -V/T = 1.0052 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 -0.000230477 -0.000346998 0.000244638 2 6 0.000928304 0.000350059 -0.000494006 3 1 0.000238475 0.000278184 -0.000168698 4 1 -0.000143915 -0.000012605 0.000044176 5 1 0.000277303 0.000129015 -0.000097900 6 6 -0.000290712 0.000383479 0.000221036 7 6 0.000754933 -0.000467185 -0.000373640 8 1 0.000253845 -0.000263276 -0.000195392 9 1 -0.000121403 -0.000034228 0.000051541 10 1 0.000267471 -0.000110022 -0.000080035 11 6 0.000351890 0.000048526 -0.000200642 12 6 0.000267425 0.000076481 -0.000175728 13 1 -0.000602672 0.000166909 0.000323920 14 1 -0.000649670 -0.000137539 0.000273662 15 1 -0.000663556 0.000128652 0.000289586 16 1 -0.000637239 -0.000189451 0.000337483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928304 RMS 0.000342244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000296262 RMS 0.000096326 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04461 0.01165 0.01305 0.01808 0.02132 Eigenvalues --- 0.02678 0.02801 0.03052 0.03675 0.03966 Eigenvalues --- 0.04737 0.04851 0.05440 0.05527 0.05860 Eigenvalues --- 0.05875 0.06042 0.06465 0.07749 0.08468 Eigenvalues --- 0.09069 0.10506 0.10837 0.12540 0.12653 Eigenvalues --- 0.12901 0.13238 0.15795 0.25004 0.25165 Eigenvalues --- 0.27426 0.28033 0.28185 0.28569 0.28963 Eigenvalues --- 0.29334 0.33432 0.33450 0.38380 0.38731 Eigenvalues --- 0.40511 0.54462 Eigenvectors required to have negative eigenvalues: R8 R19 R11 R22 D5 1 0.34097 0.33646 0.23552 0.23214 0.18437 D33 R10 R20 D75 D82 1 -0.18294 0.18097 0.17758 0.15648 -0.15621 RFO step: Lambda0=7.031869210D-07 Lambda=-8.34040002D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412413 RMS(Int)= 0.00002290 Iteration 2 RMS(Cart)= 0.00001595 RMS(Int)= 0.00001372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61098 0.00023 0.00000 0.00051 0.00051 2.61148 R2 2.08155 0.00012 0.00000 0.00111 0.00111 2.08267 R3 2.64119 0.00028 0.00000 0.00148 0.00147 2.64266 R4 5.13184 -0.00006 0.00000 -0.00415 -0.00415 5.12768 R5 5.24304 -0.00018 0.00000 -0.00855 -0.00855 5.23450 R6 2.07648 -0.00008 0.00000 0.00010 0.00012 2.07660 R7 2.08016 0.00000 0.00000 0.00007 0.00006 2.08022 R8 4.01360 -0.00012 0.00000 -0.00717 -0.00717 4.00643 R9 4.56083 -0.00030 0.00000 -0.01808 -0.01808 4.54275 R10 4.53647 -0.00029 0.00000 -0.02212 -0.02213 4.51435 R11 4.87023 0.00002 0.00000 0.00042 0.00040 4.87063 R12 4.48552 -0.00016 0.00000 -0.01289 -0.01288 4.47264 R13 2.61122 0.00028 0.00000 0.00043 0.00043 2.61164 R14 2.08152 0.00013 0.00000 0.00116 0.00116 2.08268 R15 5.12963 -0.00004 0.00000 -0.00219 -0.00219 5.12744 R16 5.24363 -0.00017 0.00000 -0.00901 -0.00901 5.23462 R17 2.07652 -0.00007 0.00000 0.00012 0.00014 2.07666 R18 2.08024 0.00001 0.00000 0.00005 0.00005 2.08029 R19 4.00624 -0.00007 0.00000 -0.00042 -0.00042 4.00582 R20 4.53214 -0.00026 0.00000 -0.01806 -0.01806 4.51408 R21 4.55710 -0.00026 0.00000 -0.01440 -0.01440 4.54270 R22 4.86292 0.00007 0.00000 0.00697 0.00696 4.86987 R23 4.48199 -0.00013 0.00000 -0.00958 -0.00957 4.47241 R24 2.61376 0.00014 0.00000 -0.00048 -0.00047 2.61329 R25 2.07940 -0.00003 0.00000 0.00006 0.00007 2.07946 R26 2.07860 0.00005 0.00000 -0.00058 -0.00058 2.07802 R27 2.07851 0.00005 0.00000 -0.00055 -0.00055 2.07796 R28 2.07927 -0.00004 0.00000 0.00011 0.00011 2.07939 A1 2.09222 -0.00014 0.00000 -0.00440 -0.00440 2.08782 A2 2.11285 0.00005 0.00000 0.00264 0.00263 2.11547 A3 2.06561 0.00007 0.00000 0.00076 0.00076 2.06636 A4 2.15137 -0.00009 0.00000 -0.00404 -0.00405 2.14731 A5 1.74945 -0.00011 0.00000 -0.00461 -0.00462 1.74483 A6 1.56716 0.00000 0.00000 0.00069 0.00069 1.56785 A7 1.76557 0.00003 0.00000 0.00262 0.00262 1.76819 A8 2.09593 0.00001 0.00000 -0.00171 -0.00172 2.09420 A9 2.11469 0.00003 0.00000 0.00249 0.00250 2.11719 A10 2.20767 -0.00004 0.00000 0.00286 0.00282 2.21050 A11 2.00355 -0.00005 0.00000 -0.00129 -0.00129 2.00226 A12 1.47804 0.00004 0.00000 0.00001 0.00002 1.47806 A13 1.53624 0.00014 0.00000 0.00662 0.00665 1.54289 A14 2.01405 0.00000 0.00000 -0.00253 -0.00255 2.01151 A15 1.27399 -0.00011 0.00000 -0.00938 -0.00938 1.26460 A16 0.79164 0.00007 0.00000 0.00457 0.00458 0.79622 A17 2.11282 0.00005 0.00000 0.00270 0.00268 2.11550 A18 2.06581 0.00007 0.00000 0.00054 0.00054 2.06635 A19 1.56909 -0.00002 0.00000 -0.00107 -0.00107 1.56801 A20 1.76736 0.00002 0.00000 0.00094 0.00094 1.76830 A21 2.09205 -0.00014 0.00000 -0.00424 -0.00423 2.08782 A22 2.15113 -0.00009 0.00000 -0.00379 -0.00380 2.14733 A23 1.74921 -0.00011 0.00000 -0.00436 -0.00436 1.74485 A24 2.09516 0.00004 0.00000 -0.00087 -0.00088 2.09428 A25 2.11449 0.00001 0.00000 0.00258 0.00258 2.11707 A26 2.21017 -0.00006 0.00000 0.00051 0.00047 2.21064 A27 2.00325 -0.00004 0.00000 -0.00100 -0.00099 2.00226 A28 1.53574 0.00012 0.00000 0.00688 0.00690 1.54264 A29 1.47734 0.00004 0.00000 0.00062 0.00062 1.47796 A30 1.27506 -0.00011 0.00000 -0.01025 -0.01025 1.26481 A31 2.01601 -0.00001 0.00000 -0.00431 -0.00433 2.01169 A32 0.79241 0.00006 0.00000 0.00383 0.00384 0.79625 A33 0.83726 0.00005 0.00000 -0.00043 -0.00043 0.83683 A34 0.87042 0.00008 0.00000 0.00170 0.00170 0.87212 A35 1.57334 0.00002 0.00000 0.00033 0.00033 1.57367 A36 2.10407 -0.00004 0.00000 -0.00975 -0.00977 2.09431 A37 1.91686 0.00010 0.00000 0.00240 0.00239 1.91926 A38 0.76400 -0.00002 0.00000 -0.00036 -0.00036 0.76363 A39 2.34704 0.00007 0.00000 0.00119 0.00118 2.34822 A40 1.38282 -0.00004 0.00000 -0.00472 -0.00469 1.37812 A41 1.33842 -0.00012 0.00000 -0.00882 -0.00880 1.32962 A42 1.71851 0.00011 0.00000 0.00408 0.00408 1.72259 A43 1.29701 -0.00016 0.00000 -0.01401 -0.01402 1.28299 A44 2.06579 -0.00012 0.00000 -0.00736 -0.00737 2.05842 A45 2.09593 -0.00006 0.00000 -0.00209 -0.00213 2.09380 A46 2.09081 0.00007 0.00000 0.00498 0.00497 2.09578 A47 2.00801 0.00004 0.00000 0.00360 0.00354 2.01156 A48 0.83661 0.00004 0.00000 0.00007 0.00007 0.83669 A49 0.86989 0.00008 0.00000 0.00217 0.00217 0.87206 A50 1.57360 0.00001 0.00000 0.00005 0.00005 1.57365 A51 2.10280 -0.00004 0.00000 -0.00866 -0.00868 2.09412 A52 1.91716 0.00008 0.00000 0.00210 0.00208 1.91924 A53 0.76304 -0.00002 0.00000 0.00048 0.00048 0.76351 A54 2.34660 0.00005 0.00000 0.00151 0.00150 2.34810 A55 1.33749 -0.00012 0.00000 -0.00812 -0.00810 1.32939 A56 1.38195 -0.00002 0.00000 -0.00384 -0.00382 1.37814 A57 1.71897 0.00010 0.00000 0.00372 0.00372 1.72269 A58 2.06387 -0.00011 0.00000 -0.00575 -0.00576 2.05811 A59 1.29629 -0.00016 0.00000 -0.01348 -0.01348 1.28280 A60 2.09116 0.00008 0.00000 0.00468 0.00467 2.09584 A61 2.09656 -0.00007 0.00000 -0.00272 -0.00275 2.09381 A62 2.00804 0.00005 0.00000 0.00366 0.00361 2.01166 D1 -0.02013 0.00013 0.00000 0.00778 0.00776 -0.01236 D2 2.71065 0.00009 0.00000 0.00600 0.00600 2.71664 D3 -1.97955 -0.00006 0.00000 -0.00338 -0.00342 -1.98298 D4 2.94932 0.00001 0.00000 0.00107 0.00106 2.95039 D5 -0.60309 -0.00002 0.00000 -0.00070 -0.00070 -0.60379 D6 0.98990 -0.00018 0.00000 -0.01009 -0.01012 0.97977 D7 -0.00099 0.00001 0.00000 0.00092 0.00092 -0.00008 D8 -2.97306 0.00014 0.00000 0.00802 0.00802 -2.96503 D9 -0.73074 0.00006 0.00000 0.00291 0.00290 -0.72783 D10 -1.08376 0.00005 0.00000 0.00358 0.00359 -1.08017 D11 2.97101 -0.00013 0.00000 -0.00619 -0.00620 2.96481 D12 -0.00105 0.00001 0.00000 0.00091 0.00090 -0.00015 D13 2.24127 -0.00008 0.00000 -0.00420 -0.00422 2.23705 D14 1.88825 -0.00008 0.00000 -0.00352 -0.00353 1.88471 D15 0.72982 -0.00004 0.00000 -0.00208 -0.00208 0.72774 D16 -2.24224 0.00009 0.00000 0.00502 0.00503 -2.23722 D17 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D18 -0.35295 0.00000 0.00000 0.00059 0.00059 -0.35236 D19 1.08264 -0.00004 0.00000 -0.00260 -0.00261 1.08003 D20 -1.88942 0.00009 0.00000 0.00449 0.00450 -1.88492 D21 0.35290 0.00001 0.00000 -0.00062 -0.00062 0.35227 D22 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D23 1.31544 -0.00007 0.00000 -0.00350 -0.00348 1.31196 D24 2.34837 -0.00016 0.00000 -0.00404 -0.00403 2.34435 D25 -2.17203 -0.00005 0.00000 0.00047 0.00047 -2.17156 D26 1.91670 0.00004 0.00000 0.00749 0.00747 1.92417 D27 -2.79587 -0.00002 0.00000 -0.00379 -0.00377 -2.79964 D28 -1.76293 -0.00011 0.00000 -0.00433 -0.00432 -1.76725 D29 -0.00015 0.00000 0.00000 0.00018 0.00018 0.00003 D30 -2.19461 0.00009 0.00000 0.00720 0.00718 -2.18743 D31 1.94726 -0.00012 0.00000 -0.00590 -0.00587 1.94139 D32 -2.95084 0.00002 0.00000 0.00045 0.00045 -2.95038 D33 0.60522 0.00000 0.00000 -0.00130 -0.00130 0.60391 D34 -0.99067 0.00019 0.00000 0.01071 0.01073 -0.97994 D35 0.01871 -0.00010 0.00000 -0.00628 -0.00627 0.01243 D36 -2.70842 -0.00011 0.00000 -0.00803 -0.00803 -2.71645 D37 1.97887 0.00007 0.00000 0.00398 0.00400 1.98288 D38 2.79588 0.00002 0.00000 0.00375 0.00374 2.79962 D39 1.76216 0.00011 0.00000 0.00500 0.00500 1.76716 D40 -0.00015 0.00000 0.00000 0.00018 0.00018 0.00003 D41 2.19388 -0.00008 0.00000 -0.00633 -0.00631 2.18757 D42 -1.31374 0.00006 0.00000 0.00189 0.00188 -1.31185 D43 -2.34746 0.00015 0.00000 0.00314 0.00314 -2.34432 D44 2.17342 0.00003 0.00000 -0.00168 -0.00168 2.17174 D45 -1.91573 -0.00004 0.00000 -0.00819 -0.00817 -1.92390 D46 -1.94813 0.00014 0.00000 0.00667 0.00663 -1.94149 D47 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D48 0.40670 0.00003 0.00000 -0.00111 -0.00111 0.40559 D49 0.36039 0.00001 0.00000 -0.00366 -0.00366 0.35673 D50 0.86113 0.00007 0.00000 0.00166 0.00166 0.86279 D51 -1.40043 0.00008 0.00000 0.00297 0.00297 -1.39746 D52 2.19957 -0.00006 0.00000 -0.01188 -0.01188 2.18770 D53 -0.40670 -0.00003 0.00000 0.00100 0.00100 -0.40570 D54 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010 D55 -0.04639 -0.00002 0.00000 -0.00257 -0.00256 -0.04895 D56 0.45435 0.00004 0.00000 0.00276 0.00276 0.45710 D57 -1.80721 0.00005 0.00000 0.00406 0.00407 -1.80314 D58 1.79279 -0.00009 0.00000 -0.01078 -0.01078 1.78201 D59 -0.36029 -0.00001 0.00000 0.00335 0.00334 -0.35694 D60 0.04633 0.00001 0.00000 0.00233 0.00232 0.04866 D61 0.00002 0.00000 0.00000 -0.00022 -0.00022 -0.00019 D62 0.50076 0.00005 0.00000 0.00510 0.00510 0.50586 D63 -1.76080 0.00007 0.00000 0.00641 0.00641 -1.75439 D64 1.83921 -0.00008 0.00000 -0.00844 -0.00844 1.83077 D65 -0.86152 -0.00006 0.00000 -0.00138 -0.00138 -0.86290 D66 -0.45490 -0.00004 0.00000 -0.00240 -0.00240 -0.45730 D67 -0.50121 -0.00006 0.00000 -0.00495 -0.00494 -0.50615 D68 -0.00047 0.00000 0.00000 0.00037 0.00037 -0.00010 D69 -2.26203 0.00001 0.00000 0.00168 0.00169 -2.26034 D70 1.33798 -0.00013 0.00000 -0.01317 -0.01316 1.32481 D71 -2.20054 0.00006 0.00000 0.01256 0.01256 -2.18797 D72 -1.79391 0.00009 0.00000 0.01154 0.01154 -1.78237 D73 -1.84023 0.00007 0.00000 0.00900 0.00900 -1.83122 D74 -1.33949 0.00013 0.00000 0.01432 0.01432 -1.32517 D75 2.68214 0.00014 0.00000 0.01562 0.01563 2.69777 D76 -0.00104 0.00000 0.00000 0.00078 0.00078 -0.00026 D77 1.40196 -0.00008 0.00000 -0.00431 -0.00432 1.39764 D78 1.80858 -0.00006 0.00000 -0.00533 -0.00534 1.80324 D79 1.76227 -0.00007 0.00000 -0.00788 -0.00788 1.75439 D80 2.26301 -0.00002 0.00000 -0.00256 -0.00257 2.26044 D81 0.00145 0.00000 0.00000 -0.00125 -0.00125 0.00020 D82 -2.68173 -0.00015 0.00000 -0.01610 -0.01610 -2.69783 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.017987 0.001800 NO RMS Displacement 0.004121 0.001200 NO Predicted change in Energy=-4.164428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256616 0.700241 -0.298509 2 6 0 -0.391161 1.415659 0.507043 3 1 0 -1.838512 1.224738 -1.073701 4 1 0 -0.277631 2.499384 0.364870 5 1 0 -0.103802 1.049627 1.504648 6 6 0 -1.257624 -0.698196 -0.298505 7 6 0 -0.393099 -1.414933 0.507018 8 1 0 -1.840395 -1.221848 -1.073620 9 1 0 -0.281100 -2.498852 0.364883 10 1 0 -0.105284 -1.049271 1.504668 11 6 0 1.455035 -0.692603 -0.238735 12 6 0 1.456160 0.690293 -0.238691 13 1 0 1.989030 -1.242694 0.550658 14 1 0 1.311344 -1.243592 -1.179464 15 1 0 1.313187 1.241618 -1.179300 16 1 0 1.990818 1.239457 0.550842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381937 0.000000 3 H 1.102099 2.151749 0.000000 4 H 2.152998 1.098891 2.475996 0.000000 5 H 2.168508 1.100805 3.112517 1.852324 0.000000 6 C 1.398437 2.422406 2.153145 3.409541 2.763612 7 C 2.422498 2.830593 3.399375 3.918599 2.674513 8 H 2.153143 3.399297 2.446587 4.284747 3.850042 9 H 3.409680 3.918638 4.284878 4.998237 3.731247 10 H 2.763658 2.674484 3.850088 3.731192 2.098899 11 C 3.049039 2.899895 3.901387 3.681746 2.916287 12 C 2.713453 2.120110 3.440601 2.577427 2.366820 13 H 3.876893 3.568480 4.834960 4.378974 3.247273 14 H 3.339009 3.579726 4.003177 4.349675 3.803413 15 H 2.769976 2.403922 3.153512 2.548949 3.041102 16 H 3.399703 2.388889 4.159703 2.601512 2.309376 6 7 8 9 10 6 C 0.000000 7 C 1.382021 0.000000 8 H 1.102106 2.151828 0.000000 9 H 2.153147 1.098921 2.476173 0.000000 10 H 2.168542 1.100841 3.112549 1.852378 0.000000 11 C 2.713323 2.119790 3.440494 2.577025 2.366699 12 C 3.048950 2.899623 3.901367 3.681442 2.916075 13 H 3.399752 2.388746 4.159713 2.601141 2.309480 14 H 2.770043 2.403893 3.153590 2.548835 3.041242 15 H 3.338824 3.579433 4.003113 4.349410 3.803146 16 H 3.876631 3.568020 4.834780 4.378487 3.246799 11 12 13 14 15 11 C 0.000000 12 C 1.382896 0.000000 13 H 1.100405 2.154869 0.000000 14 H 1.099639 2.155443 1.858112 0.000000 15 H 2.155457 1.099612 3.101826 2.485211 0.000000 16 H 2.154843 1.100366 2.482151 3.101802 1.858113 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.257129 -0.697859 -0.285799 2 6 0 0.385271 -1.414922 0.511342 3 1 0 1.847465 -1.221241 -1.055342 4 1 0 0.275145 -2.498852 0.368061 5 1 0 0.087605 -1.049463 1.506132 6 6 0 1.255524 0.700577 -0.285761 7 6 0 0.381920 1.415669 0.511386 8 1 0 1.844776 1.225345 -1.055201 9 1 0 0.269275 2.499382 0.368195 10 1 0 0.085165 1.049435 1.506203 11 6 0 -1.457571 0.689914 -0.252199 12 6 0 -1.456112 -0.692981 -0.252190 13 1 0 -2.000193 1.238978 0.532009 14 1 0 -1.305828 1.241204 -1.191485 15 1 0 -1.303029 -1.244005 -1.191383 16 1 0 -1.997346 -1.243171 0.532132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3740123 3.8551659 2.4509437 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1696051753 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111658087873 A.U. after 12 cycles Convg = 0.3621D-08 -V/T = 1.0052 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 0.000284354 -0.000586327 0.000201027 2 6 -0.000494553 -0.000246099 -0.000154997 3 1 0.000114156 -0.000157196 0.000107622 4 1 -0.000008414 -0.000002159 -0.000011135 5 1 -0.000113356 -0.000075940 -0.000043795 6 6 0.000313361 0.000521054 0.000233947 7 6 -0.000535628 0.000293031 -0.000184572 8 1 0.000124394 0.000156929 0.000111155 9 1 -0.000023105 0.000025614 -0.000011333 10 1 -0.000119542 0.000065489 -0.000061528 11 6 0.000310152 0.000349428 -0.000033850 12 6 0.000282879 -0.000364134 -0.000024484 13 1 0.000028814 0.000052270 -0.000099679 14 1 -0.000104860 0.000091877 0.000036034 15 1 -0.000100640 -0.000085509 0.000023734 16 1 0.000041989 -0.000038327 -0.000088147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586327 RMS 0.000217350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000973548 RMS 0.000110642 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04366 0.00623 0.01220 0.01429 0.02131 Eigenvalues --- 0.02675 0.02817 0.03055 0.03662 0.03955 Eigenvalues --- 0.04742 0.04855 0.05440 0.05491 0.05844 Eigenvalues --- 0.05856 0.06034 0.06455 0.07745 0.08307 Eigenvalues --- 0.09078 0.10530 0.10850 0.12526 0.12632 Eigenvalues --- 0.12884 0.13242 0.15778 0.24994 0.25159 Eigenvalues --- 0.27470 0.28024 0.28193 0.28602 0.28963 Eigenvalues --- 0.29355 0.33432 0.33449 0.38388 0.38945 Eigenvalues --- 0.40368 0.54982 Eigenvectors required to have negative eigenvalues: R8 R19 R11 R22 D5 1 0.33389 0.33279 0.23701 0.23638 0.18586 D33 D75 D82 R10 R20 1 -0.18544 0.16713 -0.16708 0.16605 0.16506 RFO step: Lambda0=1.696687512D-06 Lambda=-7.75194922D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129839 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00040 0.00000 -0.00055 -0.00055 2.61093 R2 2.08267 -0.00021 0.00000 -0.00071 -0.00071 2.08195 R3 2.64266 -0.00097 0.00000 -0.00264 -0.00264 2.64002 R4 5.12768 -0.00008 0.00000 -0.00377 -0.00377 5.12391 R5 5.23450 -0.00002 0.00000 -0.00685 -0.00685 5.22765 R6 2.07660 0.00003 0.00000 0.00004 0.00005 2.07665 R7 2.08022 -0.00002 0.00000 -0.00004 -0.00004 2.08018 R8 4.00643 0.00006 0.00000 -0.00236 -0.00236 4.00407 R9 4.54275 0.00005 0.00000 -0.00248 -0.00248 4.54028 R10 4.51435 0.00009 0.00000 0.00219 0.00219 4.51654 R11 4.87063 -0.00002 0.00000 -0.00143 -0.00143 4.86920 R12 4.47264 0.00004 0.00000 -0.00123 -0.00123 4.47141 R13 2.61164 -0.00046 0.00000 -0.00066 -0.00066 2.61099 R14 2.08268 -0.00022 0.00000 -0.00074 -0.00074 2.08193 R15 5.12744 -0.00009 0.00000 -0.00422 -0.00422 5.12322 R16 5.23462 -0.00004 0.00000 -0.00669 -0.00669 5.22793 R17 2.07666 0.00001 0.00000 -0.00001 -0.00001 2.07665 R18 2.08029 -0.00003 0.00000 -0.00007 -0.00007 2.08022 R19 4.00582 0.00007 0.00000 -0.00348 -0.00348 4.00235 R20 4.51408 0.00010 0.00000 0.00163 0.00163 4.51571 R21 4.54270 0.00005 0.00000 -0.00289 -0.00289 4.53981 R22 4.86987 -0.00002 0.00000 -0.00278 -0.00278 4.86709 R23 4.47241 0.00003 0.00000 -0.00164 -0.00164 4.47077 R24 2.61329 -0.00058 0.00000 -0.00014 -0.00014 2.61316 R25 2.07946 -0.00013 0.00000 -0.00020 -0.00020 2.07926 R26 2.07802 -0.00008 0.00000 -0.00007 -0.00007 2.07795 R27 2.07796 -0.00007 0.00000 -0.00006 -0.00006 2.07790 R28 2.07939 -0.00010 0.00000 -0.00017 -0.00017 2.07922 A1 2.08782 0.00000 0.00000 0.00088 0.00088 2.08870 A2 2.11547 0.00004 0.00000 -0.00056 -0.00056 2.11491 A3 2.06636 -0.00003 0.00000 -0.00021 -0.00021 2.06615 A4 2.14731 -0.00002 0.00000 -0.00009 -0.00009 2.14722 A5 1.74483 -0.00001 0.00000 -0.00051 -0.00051 1.74433 A6 1.56785 0.00004 0.00000 0.00012 0.00012 1.56797 A7 1.76819 0.00002 0.00000 -0.00010 -0.00010 1.76809 A8 2.09420 0.00003 0.00000 0.00048 0.00048 2.09468 A9 2.11719 -0.00005 0.00000 -0.00036 -0.00036 2.11683 A10 2.21050 0.00003 0.00000 -0.00079 -0.00079 2.20970 A11 2.00226 0.00000 0.00000 -0.00020 -0.00020 2.00206 A12 1.47806 -0.00001 0.00000 0.00141 0.00141 1.47946 A13 1.54289 -0.00004 0.00000 -0.00087 -0.00086 1.54203 A14 2.01151 -0.00002 0.00000 0.00108 0.00108 2.01258 A15 1.26460 0.00003 0.00000 0.00189 0.00189 1.26650 A16 0.79622 -0.00004 0.00000 -0.00006 -0.00006 0.79616 A17 2.11550 0.00003 0.00000 -0.00063 -0.00063 2.11487 A18 2.06635 -0.00003 0.00000 -0.00013 -0.00013 2.06622 A19 1.56801 0.00003 0.00000 0.00037 0.00037 1.56838 A20 1.76830 0.00002 0.00000 0.00014 0.00014 1.76844 A21 2.08782 0.00000 0.00000 0.00088 0.00088 2.08870 A22 2.14733 -0.00002 0.00000 -0.00011 -0.00011 2.14722 A23 1.74485 -0.00001 0.00000 -0.00052 -0.00052 1.74433 A24 2.09428 0.00002 0.00000 0.00038 0.00038 2.09466 A25 2.11707 -0.00003 0.00000 -0.00040 -0.00040 2.11667 A26 2.21064 0.00003 0.00000 -0.00044 -0.00045 2.21020 A27 2.00226 0.00000 0.00000 -0.00022 -0.00022 2.00204 A28 1.54264 -0.00004 0.00000 -0.00106 -0.00106 1.54158 A29 1.47796 -0.00001 0.00000 0.00118 0.00118 1.47914 A30 1.26481 0.00003 0.00000 0.00217 0.00217 1.26698 A31 2.01169 -0.00002 0.00000 0.00143 0.00143 2.01312 A32 0.79625 -0.00005 0.00000 0.00000 0.00000 0.79625 A33 0.83683 -0.00007 0.00000 0.00060 0.00060 0.83744 A34 0.87212 -0.00010 0.00000 0.00039 0.00039 0.87251 A35 1.57367 -0.00003 0.00000 -0.00020 -0.00020 1.57347 A36 2.09431 -0.00005 0.00000 0.00316 0.00316 2.09747 A37 1.91926 -0.00010 0.00000 -0.00047 -0.00047 1.91879 A38 0.76363 -0.00001 0.00000 0.00033 0.00033 0.76397 A39 2.34822 -0.00009 0.00000 -0.00016 -0.00016 2.34806 A40 1.37812 0.00003 0.00000 0.00100 0.00101 1.37913 A41 1.32962 0.00003 0.00000 0.00109 0.00109 1.33071 A42 1.72259 -0.00008 0.00000 -0.00117 -0.00117 1.72142 A43 1.28299 0.00007 0.00000 0.00362 0.00362 1.28661 A44 2.05842 0.00001 0.00000 0.00067 0.00067 2.05908 A45 2.09380 0.00002 0.00000 0.00074 0.00073 2.09453 A46 2.09578 -0.00003 0.00000 -0.00140 -0.00140 2.09438 A47 2.01156 0.00002 0.00000 -0.00027 -0.00027 2.01129 A48 0.83669 -0.00006 0.00000 0.00051 0.00051 0.83720 A49 0.87206 -0.00009 0.00000 0.00035 0.00035 0.87241 A50 1.57365 -0.00004 0.00000 -0.00029 -0.00029 1.57336 A51 2.09412 -0.00004 0.00000 0.00292 0.00292 2.09703 A52 1.91924 -0.00010 0.00000 -0.00054 -0.00054 1.91870 A53 0.76351 0.00000 0.00000 0.00018 0.00018 0.76369 A54 2.34810 -0.00008 0.00000 -0.00036 -0.00036 2.34774 A55 1.32939 0.00003 0.00000 0.00090 0.00090 1.33028 A56 1.37814 0.00003 0.00000 0.00084 0.00084 1.37897 A57 1.72269 -0.00008 0.00000 -0.00120 -0.00120 1.72149 A58 2.05811 0.00001 0.00000 0.00032 0.00031 2.05842 A59 1.28280 0.00007 0.00000 0.00340 0.00341 1.28621 A60 2.09584 -0.00004 0.00000 -0.00133 -0.00133 2.09451 A61 2.09381 0.00003 0.00000 0.00085 0.00084 2.09465 A62 2.01166 0.00002 0.00000 -0.00018 -0.00018 2.01147 D1 -0.01236 0.00001 0.00000 0.00085 0.00085 -0.01152 D2 2.71664 -0.00001 0.00000 0.00057 0.00057 2.71721 D3 -1.98298 0.00002 0.00000 0.00244 0.00244 -1.98054 D4 2.95039 0.00005 0.00000 0.00154 0.00154 2.95192 D5 -0.60379 0.00002 0.00000 0.00126 0.00126 -0.60253 D6 0.97977 0.00005 0.00000 0.00313 0.00313 0.98290 D7 -0.00008 0.00000 0.00000 -0.00008 -0.00008 -0.00016 D8 -2.96503 -0.00003 0.00000 -0.00094 -0.00094 -2.96598 D9 -0.72783 -0.00004 0.00000 -0.00088 -0.00088 -0.72871 D10 -1.08017 -0.00004 0.00000 -0.00153 -0.00153 -1.08170 D11 2.96481 0.00004 0.00000 0.00072 0.00071 2.96552 D12 -0.00015 0.00000 0.00000 -0.00015 -0.00015 -0.00030 D13 2.23705 -0.00001 0.00000 -0.00009 -0.00009 2.23697 D14 1.88471 -0.00001 0.00000 -0.00074 -0.00074 1.88398 D15 0.72774 0.00004 0.00000 0.00084 0.00084 0.72858 D16 -2.23722 0.00001 0.00000 -0.00003 -0.00003 -2.23724 D17 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D18 -0.35236 0.00000 0.00000 -0.00061 -0.00061 -0.35297 D19 1.08003 0.00004 0.00000 0.00147 0.00147 1.08150 D20 -1.88492 0.00001 0.00000 0.00060 0.00061 -1.88432 D21 0.35227 0.00000 0.00000 0.00067 0.00067 0.35294 D22 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D23 1.31196 -0.00001 0.00000 0.00170 0.00170 1.31366 D24 2.34435 0.00007 0.00000 0.00154 0.00154 2.34589 D25 -2.17156 0.00002 0.00000 0.00015 0.00015 -2.17141 D26 1.92417 0.00002 0.00000 -0.00189 -0.00189 1.92228 D27 -2.79964 -0.00002 0.00000 0.00148 0.00148 -2.79816 D28 -1.76725 0.00006 0.00000 0.00132 0.00132 -1.76593 D29 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D30 -2.18743 0.00001 0.00000 -0.00211 -0.00211 -2.18954 D31 1.94139 0.00004 0.00000 0.00229 0.00229 1.94368 D32 -2.95038 -0.00005 0.00000 -0.00166 -0.00166 -2.95204 D33 0.60391 -0.00002 0.00000 -0.00090 -0.00090 0.60301 D34 -0.97994 -0.00006 0.00000 -0.00334 -0.00334 -0.98328 D35 0.01243 -0.00002 0.00000 -0.00089 -0.00089 0.01155 D36 -2.71645 0.00002 0.00000 -0.00013 -0.00013 -2.71658 D37 1.98288 -0.00002 0.00000 -0.00257 -0.00257 1.98031 D38 2.79962 0.00002 0.00000 -0.00152 -0.00152 2.79811 D39 1.76716 -0.00006 0.00000 -0.00151 -0.00151 1.76565 D40 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D41 2.18757 -0.00001 0.00000 0.00200 0.00200 2.18958 D42 -1.31185 0.00001 0.00000 -0.00144 -0.00144 -1.31329 D43 -2.34432 -0.00007 0.00000 -0.00143 -0.00143 -2.34575 D44 2.17174 -0.00001 0.00000 0.00001 0.00001 2.17175 D45 -1.92390 -0.00002 0.00000 0.00208 0.00208 -1.92182 D46 -1.94149 -0.00005 0.00000 -0.00241 -0.00241 -1.94390 D47 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D48 0.40559 -0.00008 0.00000 0.00073 0.00073 0.40632 D49 0.35673 -0.00008 0.00000 0.00170 0.00170 0.35843 D50 0.86279 -0.00010 0.00000 0.00048 0.00048 0.86327 D51 -1.39746 -0.00002 0.00000 0.00201 0.00201 -1.39544 D52 2.18770 -0.00006 0.00000 0.00376 0.00376 2.19145 D53 -0.40570 0.00008 0.00000 -0.00068 -0.00068 -0.40638 D54 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D55 -0.04895 0.00001 0.00000 0.00098 0.00098 -0.04797 D56 0.45710 -0.00001 0.00000 -0.00023 -0.00023 0.45687 D57 -1.80314 0.00006 0.00000 0.00130 0.00130 -1.80185 D58 1.78201 0.00002 0.00000 0.00304 0.00304 1.78505 D59 -0.35694 0.00007 0.00000 -0.00163 -0.00163 -0.35857 D60 0.04866 -0.00001 0.00000 -0.00093 -0.00093 0.04773 D61 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00016 D62 0.50586 -0.00002 0.00000 -0.00118 -0.00118 0.50468 D63 -1.75439 0.00006 0.00000 0.00035 0.00035 -1.75404 D64 1.83077 0.00001 0.00000 0.00210 0.00210 1.83286 D65 -0.86290 0.00010 0.00000 -0.00047 -0.00047 -0.86338 D66 -0.45730 0.00002 0.00000 0.00022 0.00022 -0.45708 D67 -0.50615 0.00003 0.00000 0.00119 0.00119 -0.50496 D68 -0.00010 0.00001 0.00000 -0.00003 -0.00003 -0.00012 D69 -2.26034 0.00008 0.00000 0.00150 0.00150 -2.25884 D70 1.32481 0.00004 0.00000 0.00325 0.00325 1.32806 D71 -2.18797 0.00007 0.00000 -0.00401 -0.00401 -2.19198 D72 -1.78237 -0.00001 0.00000 -0.00331 -0.00331 -1.78568 D73 -1.83122 -0.00001 0.00000 -0.00234 -0.00234 -1.83356 D74 -1.32517 -0.00003 0.00000 -0.00356 -0.00356 -1.32873 D75 2.69777 0.00005 0.00000 -0.00203 -0.00203 2.69574 D76 -0.00026 0.00000 0.00000 -0.00028 -0.00028 -0.00054 D77 1.39764 0.00002 0.00000 -0.00155 -0.00155 1.39609 D78 1.80324 -0.00006 0.00000 -0.00086 -0.00086 1.80238 D79 1.75439 -0.00006 0.00000 0.00011 0.00011 1.75450 D80 2.26044 -0.00008 0.00000 -0.00110 -0.00110 2.25934 D81 0.00020 0.00000 0.00000 0.00043 0.00043 0.00062 D82 -2.69783 -0.00004 0.00000 0.00217 0.00217 -2.69566 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.005679 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-3.026017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255531 0.699571 -0.299412 2 6 0 -0.391198 1.414208 0.507540 3 1 0 -1.836802 1.223667 -1.074805 4 1 0 -0.277820 2.498228 0.367329 5 1 0 -0.104751 1.046776 1.504868 6 6 0 -1.256444 -0.697468 -0.299450 7 6 0 -0.392879 -1.413241 0.507363 8 1 0 -1.838602 -1.220825 -1.074666 9 1 0 -0.281006 -2.497418 0.367161 10 1 0 -0.106254 -1.046266 1.504833 11 6 0 1.453949 -0.692695 -0.238126 12 6 0 1.455219 0.690128 -0.238131 13 1 0 1.990327 -1.243463 0.549029 14 1 0 1.309153 -1.242351 -1.179422 15 1 0 1.310860 1.240157 -1.179248 16 1 0 1.992128 1.240021 0.549241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381646 0.000000 3 H 1.101721 2.151718 0.000000 4 H 2.153052 1.098915 2.476830 0.000000 5 H 2.168011 1.100783 3.112235 1.852205 0.000000 6 C 1.397039 2.420549 2.151453 3.408046 2.761222 7 C 2.420543 2.827449 3.397271 3.915666 2.670153 8 H 2.151491 3.397315 2.444493 4.283311 3.847369 9 H 3.408043 3.915695 4.283252 4.995648 3.726494 10 H 2.761174 2.670154 3.847327 3.726499 2.093042 11 C 3.046875 2.898211 3.898913 3.680706 2.914333 12 C 2.711459 2.118861 3.438327 2.576670 2.366168 13 H 3.876961 3.568837 4.834303 4.379242 3.247795 14 H 3.335128 3.576918 3.998653 4.347742 3.800611 15 H 2.766352 2.402612 3.149437 2.549224 3.040695 16 H 3.399939 2.390048 4.159147 2.601700 2.312460 6 7 8 9 10 6 C 0.000000 7 C 1.381674 0.000000 8 H 1.101712 2.151733 0.000000 9 H 2.153061 1.098914 2.476824 0.000000 10 H 2.167957 1.100805 3.112124 1.852210 0.000000 11 C 2.711091 2.117951 3.437967 2.575551 2.365831 12 C 3.046686 2.897480 3.898819 3.679851 2.913964 13 H 3.399933 2.389609 4.159038 2.600852 2.312596 14 H 2.766502 2.402365 3.149571 2.548669 3.040897 15 H 3.334589 3.576018 3.998310 4.346825 3.800031 16 H 3.876514 3.567887 4.833977 4.378213 3.247072 11 12 13 14 15 11 C 0.000000 12 C 1.382824 0.000000 13 H 1.100299 2.155165 0.000000 14 H 1.099603 2.154493 1.857833 0.000000 15 H 2.154554 1.099578 3.101127 2.482509 0.000000 16 H 2.155221 1.100276 2.483485 3.101114 1.857902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.257143 -0.695476 -0.286300 2 6 0 0.387049 -1.412986 0.511862 3 1 0 1.847853 -1.217606 -1.055865 4 1 0 0.278566 -2.497348 0.370419 5 1 0 0.089420 -1.046601 1.506297 6 6 0 1.253569 0.701558 -0.286200 7 6 0 0.379650 1.414453 0.511966 8 1 0 1.841800 1.226880 -1.055479 9 1 0 0.265708 2.498283 0.370748 10 1 0 0.084200 1.046435 1.506473 11 6 0 -1.457274 0.688075 -0.252102 12 6 0 -1.454102 -0.694745 -0.252249 13 1 0 -2.003297 1.237019 0.529677 14 1 0 -1.304797 1.238312 -1.191845 15 1 0 -1.298532 -1.244190 -1.191920 16 1 0 -1.997124 -1.246459 0.529638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3793849 3.8590560 2.4547672 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2136348217 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111656033516 A.U. after 11 cycles Convg = 0.1983D-08 -V/T = 1.0052 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 -0.000211892 0.000197207 -0.000101578 2 6 0.000421732 0.000253587 0.000150411 3 1 -0.000024934 0.000099537 -0.000057014 4 1 -0.000017998 -0.000008936 -0.000030258 5 1 -0.000153331 0.000003848 0.000067638 6 6 -0.000234168 -0.000193192 -0.000102216 7 6 0.000410987 -0.000264404 0.000176079 8 1 -0.000017964 -0.000096218 -0.000067015 9 1 -0.000028606 -0.000002472 -0.000026891 10 1 -0.000150408 -0.000007426 0.000067225 11 6 0.000034018 -0.000319847 0.000009111 12 6 -0.000027245 0.000335492 0.000036030 13 1 0.000033070 0.000056588 -0.000008851 14 1 -0.000042144 -0.000015500 -0.000047464 15 1 -0.000028109 0.000016758 -0.000050061 16 1 0.000036991 -0.000055021 -0.000015146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421732 RMS 0.000148065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000494253 RMS 0.000062775 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04612 0.00467 0.01211 0.01436 0.02132 Eigenvalues --- 0.02676 0.02814 0.03056 0.03656 0.03959 Eigenvalues --- 0.04737 0.04829 0.05430 0.05458 0.05795 Eigenvalues --- 0.05858 0.06036 0.06458 0.07744 0.08151 Eigenvalues --- 0.09079 0.10525 0.10829 0.12521 0.12621 Eigenvalues --- 0.12839 0.13241 0.15779 0.24990 0.25156 Eigenvalues --- 0.27461 0.28026 0.28202 0.28584 0.28953 Eigenvalues --- 0.29337 0.33432 0.33485 0.38381 0.39154 Eigenvalues --- 0.40672 0.56323 Eigenvectors required to have negative eigenvalues: R19 R8 R22 R11 D33 1 0.33780 0.33673 0.23166 0.22784 -0.17233 D5 D82 D75 R15 R9 1 0.17168 -0.16421 0.16387 0.15182 0.15149 RFO step: Lambda0=5.856880940D-07 Lambda=-1.87160930D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027636 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61093 0.00027 0.00000 0.00020 0.00020 2.61113 R2 2.08195 0.00010 0.00000 0.00023 0.00023 2.08218 R3 2.64002 0.00049 0.00000 0.00124 0.00124 2.64126 R4 5.12391 0.00005 0.00000 0.00079 0.00079 5.12470 R5 5.22765 0.00000 0.00000 0.00015 0.00015 5.22780 R6 2.07665 -0.00003 0.00000 -0.00009 -0.00009 2.07656 R7 2.08018 0.00000 0.00000 0.00003 0.00003 2.08021 R8 4.00407 -0.00002 0.00000 0.00121 0.00121 4.00528 R9 4.54028 -0.00002 0.00000 0.00066 0.00066 4.54094 R10 4.51654 -0.00004 0.00000 0.00103 0.00103 4.51757 R11 4.86920 0.00001 0.00000 0.00071 0.00071 4.86991 R12 4.47141 0.00007 0.00000 0.00168 0.00168 4.47309 R13 2.61099 0.00029 0.00000 0.00026 0.00026 2.61124 R14 2.08193 0.00010 0.00000 0.00025 0.00025 2.08218 R15 5.12322 0.00006 0.00000 0.00104 0.00104 5.12426 R16 5.22793 0.00000 0.00000 0.00010 0.00010 5.22803 R17 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R18 2.08022 -0.00001 0.00000 0.00003 0.00003 2.08025 R19 4.00235 -0.00001 0.00000 0.00200 0.00200 4.00435 R20 4.51571 -0.00004 0.00000 0.00146 0.00146 4.51717 R21 4.53981 -0.00001 0.00000 0.00107 0.00107 4.54088 R22 4.86709 0.00003 0.00000 0.00151 0.00151 4.86859 R23 4.47077 0.00008 0.00000 0.00206 0.00206 4.47283 R24 2.61316 0.00035 0.00000 0.00006 0.00006 2.61321 R25 2.07926 0.00001 0.00000 -0.00007 -0.00007 2.07919 R26 2.07795 0.00004 0.00000 0.00004 0.00004 2.07799 R27 2.07790 0.00004 0.00000 0.00004 0.00004 2.07794 R28 2.07922 0.00001 0.00000 -0.00008 -0.00008 2.07914 A1 2.08870 -0.00002 0.00000 -0.00016 -0.00016 2.08854 A2 2.11491 -0.00001 0.00000 0.00010 0.00010 2.11501 A3 2.06615 0.00002 0.00000 0.00007 0.00007 2.06622 A4 2.14722 -0.00001 0.00000 -0.00016 -0.00016 2.14706 A5 1.74433 -0.00002 0.00000 -0.00014 -0.00014 1.74419 A6 1.56797 -0.00001 0.00000 -0.00001 -0.00001 1.56796 A7 1.76809 -0.00001 0.00000 -0.00003 -0.00003 1.76805 A8 2.09468 -0.00001 0.00000 0.00004 0.00004 2.09472 A9 2.11683 -0.00006 0.00000 -0.00029 -0.00029 2.11654 A10 2.20970 -0.00005 0.00000 -0.00033 -0.00033 2.20937 A11 2.00206 0.00006 0.00000 0.00028 0.00028 2.00234 A12 1.47946 0.00001 0.00000 -0.00011 -0.00011 1.47935 A13 1.54203 0.00004 0.00000 -0.00006 -0.00006 1.54197 A14 2.01258 0.00007 0.00000 0.00030 0.00030 2.01289 A15 1.26650 0.00006 0.00000 0.00045 0.00045 1.26695 A16 0.79616 0.00002 0.00000 -0.00010 -0.00010 0.79606 A17 2.11487 -0.00001 0.00000 0.00011 0.00011 2.11498 A18 2.06622 0.00002 0.00000 0.00003 0.00003 2.06625 A19 1.56838 -0.00002 0.00000 -0.00022 -0.00022 1.56816 A20 1.76844 -0.00001 0.00000 -0.00024 -0.00024 1.76820 A21 2.08870 -0.00002 0.00000 -0.00013 -0.00013 2.08857 A22 2.14722 -0.00001 0.00000 -0.00013 -0.00013 2.14709 A23 1.74433 -0.00002 0.00000 -0.00010 -0.00010 1.74422 A24 2.09466 -0.00002 0.00000 0.00013 0.00013 2.09479 A25 2.11667 -0.00006 0.00000 -0.00026 -0.00026 2.11640 A26 2.21020 -0.00005 0.00000 -0.00061 -0.00061 2.20959 A27 2.00204 0.00007 0.00000 0.00031 0.00031 2.00234 A28 1.54158 0.00004 0.00000 -0.00001 -0.00001 1.54157 A29 1.47914 0.00002 0.00000 -0.00004 -0.00004 1.47910 A30 1.26698 0.00005 0.00000 0.00032 0.00032 1.26730 A31 2.01312 0.00007 0.00000 0.00009 0.00009 2.01320 A32 0.79625 0.00002 0.00000 -0.00018 -0.00018 0.79607 A33 0.83744 0.00004 0.00000 -0.00015 -0.00015 0.83729 A34 0.87251 0.00003 0.00000 -0.00028 -0.00028 0.87223 A35 1.57347 0.00001 0.00000 0.00013 0.00013 1.57360 A36 2.09747 0.00004 0.00000 -0.00018 -0.00018 2.09729 A37 1.91879 0.00006 0.00000 0.00013 0.00013 1.91892 A38 0.76397 0.00000 0.00000 -0.00022 -0.00022 0.76374 A39 2.34806 0.00004 0.00000 -0.00002 -0.00002 2.34804 A40 1.37913 0.00001 0.00000 -0.00004 -0.00004 1.37909 A41 1.33071 -0.00001 0.00000 -0.00025 -0.00025 1.33046 A42 1.72142 0.00003 0.00000 0.00011 0.00011 1.72153 A43 1.28661 0.00000 0.00000 0.00007 0.00007 1.28668 A44 2.05908 -0.00001 0.00000 -0.00057 -0.00057 2.05851 A45 2.09453 -0.00003 0.00000 0.00000 0.00000 2.09453 A46 2.09438 -0.00001 0.00000 -0.00005 -0.00005 2.09433 A47 2.01129 0.00003 0.00000 0.00024 0.00024 2.01153 A48 0.83720 0.00004 0.00000 -0.00010 -0.00010 0.83710 A49 0.87241 0.00003 0.00000 -0.00024 -0.00024 0.87216 A50 1.57336 0.00002 0.00000 0.00010 0.00010 1.57346 A51 2.09703 0.00004 0.00000 -0.00003 -0.00003 2.09700 A52 1.91870 0.00006 0.00000 0.00008 0.00008 1.91879 A53 0.76369 0.00001 0.00000 -0.00012 -0.00012 0.76357 A54 2.34774 0.00005 0.00000 0.00001 0.00001 2.34775 A55 1.33028 -0.00001 0.00000 -0.00015 -0.00015 1.33013 A56 1.37897 0.00001 0.00000 0.00008 0.00008 1.37905 A57 1.72149 0.00003 0.00000 0.00005 0.00005 1.72154 A58 2.05842 -0.00001 0.00000 -0.00037 -0.00037 2.05805 A59 1.28621 0.00000 0.00000 0.00018 0.00018 1.28639 A60 2.09451 -0.00001 0.00000 -0.00008 -0.00008 2.09443 A61 2.09465 -0.00004 0.00000 -0.00008 -0.00008 2.09457 A62 2.01147 0.00003 0.00000 0.00024 0.00024 2.01171 D1 -0.01152 -0.00001 0.00000 -0.00031 -0.00031 -0.01183 D2 2.71721 -0.00002 0.00000 -0.00016 -0.00016 2.71705 D3 -1.98054 -0.00001 0.00000 0.00004 0.00004 -1.98049 D4 2.95192 -0.00003 0.00000 -0.00024 -0.00024 2.95168 D5 -0.60253 -0.00004 0.00000 -0.00009 -0.00009 -0.60262 D6 0.98290 -0.00004 0.00000 0.00012 0.00012 0.98302 D7 -0.00016 0.00000 0.00000 0.00009 0.00009 -0.00007 D8 -2.96598 0.00003 0.00000 0.00007 0.00007 -2.96591 D9 -0.72871 0.00002 0.00000 -0.00023 -0.00023 -0.72894 D10 -1.08170 0.00001 0.00000 -0.00020 -0.00020 -1.08190 D11 2.96552 -0.00003 0.00000 0.00014 0.00014 2.96566 D12 -0.00030 0.00000 0.00000 0.00011 0.00011 -0.00018 D13 2.23697 -0.00001 0.00000 -0.00018 -0.00018 2.23678 D14 1.88398 -0.00002 0.00000 -0.00015 -0.00015 1.88382 D15 0.72858 -0.00002 0.00000 0.00031 0.00031 0.72888 D16 -2.23724 0.00001 0.00000 0.00029 0.00029 -2.23696 D17 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D18 -0.35297 -0.00001 0.00000 0.00002 0.00002 -0.35295 D19 1.08150 -0.00001 0.00000 0.00030 0.00030 1.08180 D20 -1.88432 0.00002 0.00000 0.00027 0.00027 -1.88405 D21 0.35294 0.00001 0.00000 -0.00002 -0.00002 0.35292 D22 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D23 1.31366 -0.00001 0.00000 -0.00001 -0.00001 1.31365 D24 2.34589 -0.00003 0.00000 -0.00001 -0.00001 2.34588 D25 -2.17141 -0.00002 0.00000 0.00001 0.00001 -2.17140 D26 1.92228 0.00000 0.00000 0.00005 0.00005 1.92233 D27 -2.79816 0.00001 0.00000 0.00000 0.00000 -2.79815 D28 -1.76593 -0.00002 0.00000 0.00001 0.00001 -1.76592 D29 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D30 -2.18954 0.00002 0.00000 0.00006 0.00006 -2.18948 D31 1.94368 -0.00001 0.00000 0.00008 0.00008 1.94377 D32 -2.95204 0.00003 0.00000 0.00044 0.00044 -2.95160 D33 0.60301 0.00004 0.00000 -0.00013 -0.00013 0.60288 D34 -0.98328 0.00004 0.00000 0.00000 0.00000 -0.98328 D35 0.01155 0.00001 0.00000 0.00048 0.00048 0.01203 D36 -2.71658 0.00001 0.00000 -0.00009 -0.00009 -2.71667 D37 1.98031 0.00001 0.00000 0.00004 0.00004 1.98035 D38 2.79811 -0.00001 0.00000 0.00001 0.00001 2.79812 D39 1.76565 0.00002 0.00000 0.00011 0.00011 1.76576 D40 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D41 2.18958 -0.00002 0.00000 0.00003 0.00003 2.18961 D42 -1.31329 0.00000 0.00000 -0.00019 -0.00019 -1.31348 D43 -2.34575 0.00003 0.00000 -0.00009 -0.00009 -2.34584 D44 2.17175 0.00001 0.00000 -0.00018 -0.00018 2.17157 D45 -1.92182 0.00000 0.00000 -0.00017 -0.00017 -1.92199 D46 -1.94390 0.00001 0.00000 0.00002 0.00002 -1.94388 D47 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D48 0.40632 0.00005 0.00000 -0.00002 -0.00002 0.40629 D49 0.35843 0.00004 0.00000 -0.00006 -0.00006 0.35837 D50 0.86327 0.00003 0.00000 -0.00024 -0.00024 0.86303 D51 -1.39544 0.00003 0.00000 0.00025 0.00025 -1.39519 D52 2.19145 0.00005 0.00000 -0.00001 -0.00001 2.19144 D53 -0.40638 -0.00005 0.00000 0.00001 0.00001 -0.40637 D54 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D55 -0.04797 -0.00001 0.00000 -0.00004 -0.00004 -0.04801 D56 0.45687 -0.00002 0.00000 -0.00022 -0.00022 0.45665 D57 -1.80185 -0.00002 0.00000 0.00027 0.00027 -1.80157 D58 1.78505 0.00000 0.00000 0.00001 0.00001 1.78506 D59 -0.35857 -0.00004 0.00000 0.00004 0.00004 -0.35854 D60 0.04773 0.00001 0.00000 0.00002 0.00002 0.04775 D61 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D62 0.50468 -0.00001 0.00000 -0.00020 -0.00020 0.50449 D63 -1.75404 -0.00001 0.00000 0.00030 0.00030 -1.75374 D64 1.83286 0.00001 0.00000 0.00003 0.00003 1.83290 D65 -0.86338 -0.00003 0.00000 0.00027 0.00027 -0.86311 D66 -0.45708 0.00002 0.00000 0.00025 0.00025 -0.45683 D67 -0.50496 0.00001 0.00000 0.00022 0.00022 -0.50474 D68 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D69 -2.25884 0.00000 0.00000 0.00053 0.00053 -2.25831 D70 1.32806 0.00002 0.00000 0.00026 0.00026 1.32832 D71 -2.19198 -0.00005 0.00000 0.00012 0.00012 -2.19186 D72 -1.78568 0.00000 0.00000 0.00011 0.00011 -1.78558 D73 -1.83356 -0.00001 0.00000 0.00007 0.00007 -1.83350 D74 -1.32873 -0.00002 0.00000 -0.00011 -0.00011 -1.32884 D75 2.69574 -0.00002 0.00000 0.00038 0.00038 2.69612 D76 -0.00054 0.00000 0.00000 0.00012 0.00012 -0.00043 D77 1.39609 -0.00003 0.00000 -0.00043 -0.00043 1.39566 D78 1.80238 0.00002 0.00000 -0.00044 -0.00044 1.80194 D79 1.75450 0.00001 0.00000 -0.00048 -0.00048 1.75402 D80 2.25934 0.00000 0.00000 -0.00066 -0.00066 2.25868 D81 0.00062 0.00000 0.00000 -0.00017 -0.00017 0.00046 D82 -2.69566 0.00002 0.00000 -0.00043 -0.00043 -2.69609 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001143 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-6.429678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255571 0.699864 -0.299375 2 6 0 -0.391301 1.414634 0.507706 3 1 0 -1.836774 1.224112 -1.074888 4 1 0 -0.277723 2.498563 0.367309 5 1 0 -0.105237 1.047069 1.505112 6 6 0 -1.256568 -0.697829 -0.299396 7 6 0 -0.393211 -1.413846 0.507656 8 1 0 -1.838653 -1.221249 -1.074809 9 1 0 -0.281049 -2.497931 0.367251 10 1 0 -0.106835 -1.046676 1.505143 11 6 0 1.454381 -0.692612 -0.238287 12 6 0 1.455599 0.690241 -0.238283 13 1 0 1.990726 -1.243342 0.548863 14 1 0 1.309125 -1.242232 -1.179556 15 1 0 1.310891 1.240209 -1.179407 16 1 0 1.992550 1.240050 0.549063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381751 0.000000 3 H 1.101841 2.151812 0.000000 4 H 2.153130 1.098869 2.476852 0.000000 5 H 2.167946 1.100798 3.112228 1.852344 0.000000 6 C 1.397694 2.421281 2.152182 3.408746 2.761608 7 C 2.421309 2.828480 3.398109 3.916628 2.670945 8 H 2.152198 3.398096 2.445362 4.284064 3.847855 9 H 3.408809 3.916638 4.284117 4.996495 3.727287 10 H 2.761572 2.670926 3.847821 3.727276 2.093746 11 C 3.047386 2.898885 3.899415 3.681104 2.915191 12 C 2.711875 2.119501 3.438698 2.577047 2.367057 13 H 3.877370 3.569395 4.834734 4.379574 3.248608 14 H 3.335284 3.577322 3.998811 4.347921 3.801152 15 H 2.766434 2.402964 3.149441 2.549408 3.041277 16 H 3.400284 2.390593 4.159470 2.602120 2.313435 6 7 8 9 10 6 C 0.000000 7 C 1.381810 0.000000 8 H 1.101842 2.151881 0.000000 9 H 2.153236 1.098879 2.477011 0.000000 10 H 2.167934 1.100820 3.112205 1.852374 0.000000 11 C 2.711643 2.119010 3.438503 2.576349 2.366919 12 C 3.047347 2.898569 3.899444 3.680634 2.915067 13 H 3.400301 2.390381 4.159440 2.601527 2.313636 14 H 2.766557 2.402932 3.149590 2.549127 3.041511 15 H 3.335005 3.576892 3.998668 4.347427 3.800868 16 H 3.877116 3.568856 4.834570 4.378906 3.248172 11 12 13 14 15 11 C 0.000000 12 C 1.382854 0.000000 13 H 1.100261 2.155157 0.000000 14 H 1.099622 2.154507 1.857960 0.000000 15 H 2.154552 1.099600 3.101148 2.482442 0.000000 16 H 2.155163 1.100236 2.483393 3.101115 1.858028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.256348 -0.697249 -0.286470 2 6 0 0.385626 -1.413835 0.512019 3 1 0 1.846250 -1.220261 -1.056229 4 1 0 0.275664 -2.497987 0.370470 5 1 0 0.088981 -1.046913 1.506566 6 6 0 1.254477 0.700444 -0.286432 7 6 0 0.381730 1.414643 0.512086 8 1 0 1.843110 1.225099 -1.056046 9 1 0 0.268735 2.498504 0.370619 10 1 0 0.086281 1.046831 1.506686 11 6 0 -1.456927 0.689660 -0.252076 12 6 0 -1.455306 -0.693193 -0.252132 13 1 0 -2.002142 1.239245 0.529762 14 1 0 -1.303518 1.239628 -1.191847 15 1 0 -1.300191 -1.242811 -1.191802 16 1 0 -1.998870 -1.244146 0.529858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770047 3.8575726 2.4536285 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1972658537 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655247951 A.U. after 10 cycles Convg = 0.7805D-08 -V/T = 1.0052 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 -0.000033538 -0.000168051 0.000039318 2 6 0.000034007 0.000018160 0.000027167 3 1 0.000036019 0.000006663 -0.000004701 4 1 -0.000012692 0.000003777 -0.000028028 5 1 -0.000087738 0.000004392 0.000018676 6 6 -0.000022420 0.000134373 0.000062762 7 6 0.000013712 0.000008134 0.000009474 8 1 0.000046193 -0.000005873 -0.000005799 9 1 -0.000029910 0.000001236 -0.000025945 10 1 -0.000087284 -0.000010625 0.000011343 11 6 0.000162091 0.000004146 -0.000061783 12 6 0.000109060 -0.000007365 -0.000038425 13 1 -0.000008967 0.000036548 0.000007163 14 1 -0.000067219 -0.000018431 -0.000004498 15 1 -0.000052079 0.000021153 -0.000010778 16 1 0.000000766 -0.000028236 0.000004054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168051 RMS 0.000052434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127841 RMS 0.000015562 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05195 0.00542 0.01122 0.01473 0.02132 Eigenvalues --- 0.02674 0.02809 0.03053 0.03258 0.03831 Eigenvalues --- 0.03960 0.04736 0.05128 0.05442 0.05733 Eigenvalues --- 0.05858 0.06035 0.06453 0.07743 0.07818 Eigenvalues --- 0.09079 0.10525 0.10809 0.12486 0.12521 Eigenvalues --- 0.12740 0.13242 0.15778 0.24994 0.25155 Eigenvalues --- 0.27465 0.28058 0.28204 0.28588 0.28955 Eigenvalues --- 0.29291 0.33432 0.33501 0.38381 0.39280 Eigenvalues --- 0.40969 0.57420 Eigenvectors required to have negative eigenvalues: R19 R8 R22 R11 D82 1 0.34821 0.33206 0.24181 0.22005 -0.17363 D75 R20 R10 R15 R4 1 0.17245 0.16363 0.15608 0.15101 0.14555 RFO step: Lambda0=5.079896313D-08 Lambda=-6.26432401D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028573 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61113 0.00000 0.00000 0.00020 0.00020 2.61133 R2 2.08218 -0.00001 0.00000 -0.00002 -0.00002 2.08216 R3 2.64126 -0.00013 0.00000 -0.00049 -0.00049 2.64077 R4 5.12470 0.00000 0.00000 -0.00062 -0.00062 5.12408 R5 5.22780 0.00000 0.00000 -0.00099 -0.00099 5.22681 R6 2.07656 0.00000 0.00000 0.00002 0.00002 2.07658 R7 2.08021 -0.00001 0.00000 0.00001 0.00001 2.08021 R8 4.00528 0.00001 0.00000 -0.00096 -0.00096 4.00432 R9 4.54094 0.00000 0.00000 -0.00089 -0.00089 4.54005 R10 4.51757 0.00001 0.00000 0.00016 0.00016 4.51773 R11 4.86991 0.00000 0.00000 -0.00085 -0.00085 4.86907 R12 4.47309 0.00005 0.00000 0.00137 0.00137 4.47446 R13 2.61124 -0.00003 0.00000 0.00010 0.00010 2.61134 R14 2.08218 -0.00002 0.00000 -0.00002 -0.00002 2.08215 R15 5.12426 0.00000 0.00000 -0.00022 -0.00022 5.12404 R16 5.22803 0.00000 0.00000 -0.00113 -0.00113 5.22690 R17 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R18 2.08025 -0.00002 0.00000 -0.00002 -0.00002 2.08023 R19 4.00435 0.00002 0.00000 0.00039 0.00039 4.00473 R20 4.51717 0.00001 0.00000 0.00091 0.00091 4.51808 R21 4.54088 0.00000 0.00000 -0.00022 -0.00022 4.54066 R22 4.86859 0.00001 0.00000 0.00049 0.00049 4.86909 R23 4.47283 0.00005 0.00000 0.00202 0.00202 4.47485 R24 2.61321 -0.00002 0.00000 0.00021 0.00021 2.61343 R25 2.07919 -0.00002 0.00000 -0.00004 -0.00004 2.07915 R26 2.07799 0.00001 0.00000 0.00001 0.00001 2.07799 R27 2.07794 0.00001 0.00000 0.00003 0.00003 2.07797 R28 2.07914 -0.00001 0.00000 -0.00001 -0.00001 2.07913 A1 2.08854 -0.00001 0.00000 -0.00024 -0.00024 2.08830 A2 2.11501 0.00001 0.00000 0.00003 0.00003 2.11505 A3 2.06622 0.00000 0.00000 0.00017 0.00017 2.06639 A4 2.14706 -0.00002 0.00000 -0.00040 -0.00040 2.14666 A5 1.74419 -0.00002 0.00000 -0.00046 -0.00046 1.74373 A6 1.56796 0.00001 0.00000 0.00026 0.00026 1.56822 A7 1.76805 0.00001 0.00000 0.00023 0.00023 1.76828 A8 2.09472 0.00000 0.00000 -0.00026 -0.00026 2.09446 A9 2.11654 -0.00002 0.00000 -0.00034 -0.00035 2.11620 A10 2.20937 -0.00001 0.00000 0.00002 0.00002 2.20939 A11 2.00234 0.00002 0.00000 0.00013 0.00013 2.00247 A12 1.47935 -0.00001 0.00000 -0.00004 -0.00004 1.47931 A13 1.54197 0.00001 0.00000 0.00013 0.00013 1.54210 A14 2.01289 0.00003 0.00000 0.00134 0.00134 2.01422 A15 1.26695 0.00002 0.00000 0.00115 0.00115 1.26810 A16 0.79606 0.00000 0.00000 0.00016 0.00016 0.79622 A17 2.11498 0.00001 0.00000 0.00002 0.00002 2.11500 A18 2.06625 0.00000 0.00000 0.00014 0.00014 2.06638 A19 1.56816 0.00001 0.00000 -0.00012 -0.00012 1.56804 A20 1.76820 0.00001 0.00000 -0.00013 -0.00013 1.76807 A21 2.08857 -0.00001 0.00000 -0.00019 -0.00019 2.08837 A22 2.14709 -0.00002 0.00000 -0.00034 -0.00034 2.14675 A23 1.74422 -0.00002 0.00000 -0.00041 -0.00041 1.74382 A24 2.09479 -0.00001 0.00000 -0.00015 -0.00015 2.09465 A25 2.11640 -0.00001 0.00000 -0.00029 -0.00029 2.11612 A26 2.20959 -0.00001 0.00000 -0.00042 -0.00042 2.20917 A27 2.00234 0.00002 0.00000 0.00018 0.00018 2.00253 A28 1.54157 0.00001 0.00000 0.00023 0.00023 1.54180 A29 1.47910 -0.00001 0.00000 0.00010 0.00010 1.47920 A30 1.26730 0.00002 0.00000 0.00096 0.00096 1.26826 A31 2.01320 0.00002 0.00000 0.00098 0.00098 2.01419 A32 0.79607 0.00000 0.00000 0.00003 0.00003 0.79609 A33 0.83729 -0.00001 0.00000 -0.00003 -0.00003 0.83725 A34 0.87223 -0.00002 0.00000 -0.00017 -0.00017 0.87207 A35 1.57360 -0.00001 0.00000 -0.00003 -0.00003 1.57357 A36 2.09729 0.00000 0.00000 0.00040 0.00040 2.09769 A37 1.91892 -0.00001 0.00000 0.00000 0.00000 1.91891 A38 0.76374 0.00000 0.00000 -0.00014 -0.00014 0.76361 A39 2.34804 -0.00001 0.00000 -0.00006 -0.00006 2.34798 A40 1.37909 0.00001 0.00000 0.00041 0.00041 1.37950 A41 1.33046 -0.00001 0.00000 -0.00022 -0.00022 1.33024 A42 1.72153 -0.00001 0.00000 0.00002 0.00002 1.72155 A43 1.28668 0.00001 0.00000 0.00048 0.00048 1.28717 A44 2.05851 -0.00002 0.00000 -0.00048 -0.00048 2.05804 A45 2.09453 -0.00001 0.00000 -0.00019 -0.00019 2.09434 A46 2.09433 0.00001 0.00000 -0.00014 -0.00014 2.09419 A47 2.01153 0.00001 0.00000 0.00035 0.00035 2.01188 A48 0.83710 0.00000 0.00000 0.00010 0.00010 0.83720 A49 0.87216 -0.00001 0.00000 -0.00006 -0.00006 0.87210 A50 1.57346 -0.00001 0.00000 -0.00011 -0.00011 1.57336 A51 2.09700 0.00000 0.00000 0.00066 0.00066 2.09766 A52 1.91879 -0.00001 0.00000 -0.00006 -0.00006 1.91872 A53 0.76357 0.00000 0.00000 0.00004 0.00004 0.76362 A54 2.34775 -0.00001 0.00000 0.00001 0.00001 2.34776 A55 1.33013 -0.00001 0.00000 -0.00005 -0.00005 1.33008 A56 1.37905 0.00001 0.00000 0.00058 0.00058 1.37964 A57 1.72154 -0.00001 0.00000 -0.00007 -0.00007 1.72146 A58 2.05805 -0.00001 0.00000 -0.00012 -0.00012 2.05793 A59 1.28639 0.00001 0.00000 0.00063 0.00063 1.28702 A60 2.09443 0.00000 0.00000 -0.00021 -0.00021 2.09423 A61 2.09457 0.00000 0.00000 -0.00029 -0.00029 2.09428 A62 2.01171 0.00001 0.00000 0.00034 0.00034 2.01205 D1 -0.01183 0.00000 0.00000 0.00035 0.00035 -0.01148 D2 2.71705 -0.00001 0.00000 -0.00095 -0.00095 2.71610 D3 -1.98049 0.00000 0.00000 0.00040 0.00040 -1.98009 D4 2.95168 0.00000 0.00000 0.00017 0.00017 2.95185 D5 -0.60262 -0.00001 0.00000 -0.00114 -0.00114 -0.60376 D6 0.98302 0.00000 0.00000 0.00021 0.00021 0.98323 D7 -0.00007 0.00000 0.00000 0.00016 0.00016 0.00009 D8 -2.96591 0.00001 0.00000 0.00041 0.00041 -2.96550 D9 -0.72894 -0.00001 0.00000 -0.00003 -0.00003 -0.72897 D10 -1.08190 -0.00001 0.00000 -0.00010 -0.00010 -1.08201 D11 2.96566 0.00000 0.00000 -0.00006 -0.00006 2.96560 D12 -0.00018 0.00000 0.00000 0.00019 0.00019 0.00001 D13 2.23678 -0.00001 0.00000 -0.00025 -0.00025 2.23653 D14 1.88382 -0.00001 0.00000 -0.00033 -0.00033 1.88350 D15 0.72888 0.00001 0.00000 0.00017 0.00017 0.72905 D16 -2.23696 0.00001 0.00000 0.00042 0.00042 -2.23654 D17 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D18 -0.35295 0.00000 0.00000 -0.00010 -0.00010 -0.35305 D19 1.08180 0.00001 0.00000 0.00028 0.00028 1.08207 D20 -1.88405 0.00001 0.00000 0.00053 0.00053 -1.88352 D21 0.35292 0.00000 0.00000 0.00009 0.00009 0.35301 D22 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D23 1.31365 -0.00001 0.00000 -0.00026 -0.00026 1.31339 D24 2.34588 0.00000 0.00000 -0.00021 -0.00021 2.34567 D25 -2.17140 0.00000 0.00000 -0.00021 -0.00021 -2.17160 D26 1.92233 0.00001 0.00000 -0.00005 -0.00005 1.92227 D27 -2.79815 -0.00001 0.00000 -0.00002 -0.00002 -2.79817 D28 -1.76592 0.00000 0.00000 0.00003 0.00003 -1.76589 D29 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D30 -2.18948 0.00002 0.00000 0.00020 0.00020 -2.18928 D31 1.94377 -0.00001 0.00000 0.00030 0.00030 1.94407 D32 -2.95160 0.00000 0.00000 0.00012 0.00012 -2.95148 D33 0.60288 0.00001 0.00000 0.00079 0.00079 0.60367 D34 -0.98328 0.00000 0.00000 -0.00007 -0.00007 -0.98335 D35 0.01203 -0.00001 0.00000 -0.00010 -0.00010 0.01193 D36 -2.71667 0.00001 0.00000 0.00057 0.00057 -2.71611 D37 1.98035 -0.00001 0.00000 -0.00029 -0.00029 1.98006 D38 2.79812 0.00001 0.00000 0.00003 0.00003 2.79814 D39 1.76576 0.00000 0.00000 0.00011 0.00011 1.76587 D40 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D41 2.18961 -0.00002 0.00000 -0.00004 -0.00004 2.18957 D42 -1.31348 0.00001 0.00000 -0.00005 -0.00005 -1.31353 D43 -2.34584 0.00000 0.00000 0.00004 0.00004 -2.34580 D44 2.17157 0.00001 0.00000 -0.00003 -0.00003 2.17154 D45 -1.92199 -0.00001 0.00000 -0.00012 -0.00012 -1.92210 D46 -1.94388 0.00000 0.00000 -0.00018 -0.00018 -1.94406 D47 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D48 0.40629 0.00000 0.00000 0.00008 0.00008 0.40638 D49 0.35837 -0.00001 0.00000 -0.00004 -0.00004 0.35833 D50 0.86303 -0.00001 0.00000 -0.00010 -0.00010 0.86293 D51 -1.39519 0.00001 0.00000 0.00027 0.00027 -1.39492 D52 2.19144 -0.00001 0.00000 0.00059 0.00059 2.19203 D53 -0.40637 0.00000 0.00000 -0.00010 -0.00010 -0.40647 D54 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D55 -0.04801 -0.00001 0.00000 -0.00012 -0.00012 -0.04813 D56 0.45665 -0.00001 0.00000 -0.00017 -0.00017 0.45647 D57 -1.80157 0.00001 0.00000 0.00019 0.00019 -1.80138 D58 1.78506 0.00000 0.00000 0.00051 0.00051 1.78557 D59 -0.35854 0.00001 0.00000 0.00000 0.00000 -0.35854 D60 0.04775 0.00001 0.00000 0.00010 0.00010 0.04785 D61 -0.00017 0.00000 0.00000 -0.00002 -0.00002 -0.00019 D62 0.50449 0.00000 0.00000 -0.00008 -0.00008 0.50441 D63 -1.75374 0.00002 0.00000 0.00029 0.00029 -1.75345 D64 1.83290 0.00000 0.00000 0.00061 0.00061 1.83351 D65 -0.86311 0.00002 0.00000 0.00016 0.00016 -0.86295 D66 -0.45683 0.00001 0.00000 0.00026 0.00026 -0.45657 D67 -0.50474 0.00000 0.00000 0.00014 0.00014 -0.50461 D68 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D69 -2.25831 0.00002 0.00000 0.00045 0.00045 -2.25786 D70 1.32832 0.00001 0.00000 0.00077 0.00077 1.32909 D71 -2.19186 0.00001 0.00000 -0.00041 -0.00041 -2.19227 D72 -1.78558 0.00001 0.00000 -0.00030 -0.00030 -1.78588 D73 -1.83350 0.00000 0.00000 -0.00043 -0.00043 -1.83392 D74 -1.32884 0.00000 0.00000 -0.00048 -0.00048 -1.32932 D75 2.69612 0.00002 0.00000 -0.00012 -0.00012 2.69601 D76 -0.00043 0.00000 0.00000 0.00020 0.00020 -0.00022 D77 1.39566 -0.00001 0.00000 -0.00056 -0.00056 1.39509 D78 1.80194 -0.00001 0.00000 -0.00046 -0.00046 1.80148 D79 1.75402 -0.00002 0.00000 -0.00058 -0.00058 1.75344 D80 2.25868 -0.00002 0.00000 -0.00064 -0.00064 2.25804 D81 0.00046 0.00000 0.00000 -0.00027 -0.00027 0.00019 D82 -2.69609 -0.00002 0.00000 0.00005 0.00005 -2.69605 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001689 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-2.877720D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3977 -DE/DX = -0.0001 ! ! R4 R(1,12) 2.7119 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7664 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1008 -DE/DX = 0.0 ! ! R8 R(2,12) 2.1195 -DE/DX = 0.0 ! ! R9 R(2,15) 2.403 -DE/DX = 0.0 ! ! R10 R(2,16) 2.3906 -DE/DX = 0.0 ! ! R11 R(4,12) 2.577 -DE/DX = 0.0 ! ! R12 R(5,12) 2.3671 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3818 -DE/DX = 0.0 ! ! R14 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R15 R(6,11) 2.7116 -DE/DX = 0.0 ! ! R16 R(6,14) 2.7666 -DE/DX = 0.0 ! ! R17 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R18 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R19 R(7,11) 2.119 -DE/DX = 0.0 ! ! R20 R(7,13) 2.3904 -DE/DX = 0.0 ! ! R21 R(7,14) 2.4029 -DE/DX = 0.0 ! ! R22 R(9,11) 2.5763 -DE/DX = 0.0 ! ! R23 R(10,11) 2.3669 -DE/DX = 0.0 ! ! R24 R(11,12) 1.3829 -DE/DX = 0.0 ! ! R25 R(11,13) 1.1003 -DE/DX = 0.0 ! ! R26 R(11,14) 1.0996 -DE/DX = 0.0 ! ! R27 R(12,15) 1.0996 -DE/DX = 0.0 ! ! R28 R(12,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6645 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.1813 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.3858 -DE/DX = 0.0 ! ! A4 A(3,1,12) 123.0172 -DE/DX = 0.0 ! ! A5 A(3,1,15) 99.9346 -DE/DX = 0.0 ! ! A6 A(6,1,12) 89.8376 -DE/DX = 0.0 ! ! A7 A(6,1,15) 101.3019 -DE/DX = 0.0 ! ! A8 A(1,2,4) 120.0186 -DE/DX = 0.0 ! ! A9 A(1,2,5) 121.269 -DE/DX = 0.0 ! ! A10 A(1,2,16) 126.5876 -DE/DX = 0.0 ! ! A11 A(4,2,5) 114.7256 -DE/DX = 0.0 ! ! A12 A(4,2,15) 84.7605 -DE/DX = 0.0 ! ! A13 A(4,2,16) 88.3485 -DE/DX = 0.0 ! ! A14 A(5,2,15) 115.33 -DE/DX = 0.0 ! ! A15 A(5,2,16) 72.5906 -DE/DX = 0.0 ! ! A16 A(15,2,16) 45.6108 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1793 -DE/DX = 0.0 ! ! A18 A(1,6,8) 118.3872 -DE/DX = 0.0 ! ! A19 A(1,6,11) 89.8489 -DE/DX = 0.0 ! ! A20 A(1,6,14) 101.3103 -DE/DX = 0.0 ! ! A21 A(7,6,8) 119.666 -DE/DX = 0.0 ! ! A22 A(8,6,11) 123.0193 -DE/DX = 0.0 ! ! A23 A(8,6,14) 99.9366 -DE/DX = 0.0 ! ! A24 A(6,7,9) 120.0228 -DE/DX = 0.0 ! ! A25 A(6,7,10) 121.261 -DE/DX = 0.0 ! ! A26 A(6,7,13) 126.6 -DE/DX = 0.0 ! ! A27 A(9,7,10) 114.7258 -DE/DX = 0.0 ! ! A28 A(9,7,13) 88.3255 -DE/DX = 0.0 ! ! A29 A(9,7,14) 84.7463 -DE/DX = 0.0 ! ! A30 A(10,7,13) 72.611 -DE/DX = 0.0 ! ! A31 A(10,7,14) 115.3481 -DE/DX = 0.0 ! ! A32 A(13,7,14) 45.6114 -DE/DX = 0.0 ! ! A33 A(6,11,9) 47.9731 -DE/DX = 0.0 ! ! A34 A(6,11,10) 49.9753 -DE/DX = 0.0 ! ! A35 A(6,11,12) 90.1607 -DE/DX = 0.0 ! ! A36 A(6,11,13) 120.1659 -DE/DX = 0.0 ! ! A37 A(7,11,12) 109.9457 -DE/DX = 0.0 ! ! A38 A(9,11,10) 43.7593 -DE/DX = 0.0 ! ! A39 A(9,11,12) 134.533 -DE/DX = 0.0 ! ! A40 A(9,11,13) 79.0159 -DE/DX = 0.0 ! ! A41 A(9,11,14) 76.2296 -DE/DX = 0.0 ! ! A42 A(10,11,12) 98.6366 -DE/DX = 0.0 ! ! A43 A(10,11,13) 73.7215 -DE/DX = 0.0 ! ! A44 A(10,11,14) 117.9441 -DE/DX = 0.0 ! ! A45 A(12,11,13) 120.0075 -DE/DX = 0.0 ! ! A46 A(12,11,14) 119.9963 -DE/DX = 0.0 ! ! A47 A(13,11,14) 115.2522 -DE/DX = 0.0 ! ! A48 A(1,12,4) 47.9622 -DE/DX = 0.0 ! ! A49 A(1,12,5) 49.9714 -DE/DX = 0.0 ! ! A50 A(1,12,11) 90.1529 -DE/DX = 0.0 ! ! A51 A(1,12,16) 120.1492 -DE/DX = 0.0 ! ! A52 A(2,12,11) 109.9384 -DE/DX = 0.0 ! ! A53 A(4,12,5) 43.7494 -DE/DX = 0.0 ! ! A54 A(4,12,11) 134.5162 -DE/DX = 0.0 ! ! A55 A(4,12,15) 76.2111 -DE/DX = 0.0 ! ! A56 A(4,12,16) 79.014 -DE/DX = 0.0 ! ! A57 A(5,12,11) 98.6367 -DE/DX = 0.0 ! ! A58 A(5,12,15) 117.9176 -DE/DX = 0.0 ! ! A59 A(5,12,16) 73.7045 -DE/DX = 0.0 ! ! A60 A(11,12,15) 120.0023 -DE/DX = 0.0 ! ! A61 A(11,12,16) 120.01 -DE/DX = 0.0 ! ! A62 A(15,12,16) 115.2627 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.6779 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 155.6755 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) -113.474 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 169.1189 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -34.5277 -DE/DX = 0.0 ! ! D6 D(6,1,2,16) 56.3228 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0039 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -169.9341 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -41.7655 -DE/DX = 0.0 ! ! D10 D(2,1,6,14) -61.9885 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 169.9198 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) -0.0105 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) 128.1582 -DE/DX = 0.0 ! ! D14 D(3,1,6,14) 107.9352 -DE/DX = 0.0 ! ! D15 D(12,1,6,7) 41.762 -DE/DX = 0.0 ! ! D16 D(12,1,6,8) -128.1682 -DE/DX = 0.0 ! ! D17 D(12,1,6,11) 0.0005 -DE/DX = 0.0 ! ! D18 D(12,1,6,14) -20.2226 -DE/DX = 0.0 ! ! D19 D(15,1,6,7) 61.9824 -DE/DX = 0.0 ! ! D20 D(15,1,6,8) -107.9479 -DE/DX = 0.0 ! ! D21 D(15,1,6,11) 20.2208 -DE/DX = 0.0 ! ! D22 D(15,1,6,14) -0.0022 -DE/DX = 0.0 ! ! D23 D(3,1,12,4) 75.2665 -DE/DX = 0.0 ! ! D24 D(3,1,12,5) 134.4091 -DE/DX = 0.0 ! ! D25 D(3,1,12,11) -124.412 -DE/DX = 0.0 ! ! D26 D(3,1,12,16) 110.1411 -DE/DX = 0.0 ! ! D27 D(6,1,12,4) -160.3224 -DE/DX = 0.0 ! ! D28 D(6,1,12,5) -101.1798 -DE/DX = 0.0 ! ! D29 D(6,1,12,11) -0.0009 -DE/DX = 0.0 ! ! D30 D(6,1,12,16) -125.4477 -DE/DX = 0.0 ! ! D31 D(12,2,15,1) 111.3696 -DE/DX = 0.0 ! ! D32 D(1,6,7,9) -169.1141 -DE/DX = 0.0 ! ! D33 D(1,6,7,10) 34.5426 -DE/DX = 0.0 ! ! D34 D(1,6,7,13) -56.3379 -DE/DX = 0.0 ! ! D35 D(8,6,7,9) 0.6893 -DE/DX = 0.0 ! ! D36 D(8,6,7,10) -155.654 -DE/DX = 0.0 ! ! D37 D(8,6,7,13) 113.4655 -DE/DX = 0.0 ! ! D38 D(1,6,11,9) 160.3203 -DE/DX = 0.0 ! ! D39 D(1,6,11,10) 101.1706 -DE/DX = 0.0 ! ! D40 D(1,6,11,12) -0.0009 -DE/DX = 0.0 ! ! D41 D(1,6,11,13) 125.4555 -DE/DX = 0.0 ! ! D42 D(8,6,11,9) -75.257 -DE/DX = 0.0 ! ! D43 D(8,6,11,10) -134.4067 -DE/DX = 0.0 ! ! D44 D(8,6,11,12) 124.4218 -DE/DX = 0.0 ! ! D45 D(8,6,11,13) -110.1218 -DE/DX = 0.0 ! ! D46 D(11,7,14,6) -111.3762 -DE/DX = 0.0 ! ! D47 D(6,11,12,1) 0.0005 -DE/DX = 0.0 ! ! D48 D(6,11,12,2) 23.2789 -DE/DX = 0.0 ! ! D49 D(6,11,12,4) 20.5333 -DE/DX = 0.0 ! ! D50 D(6,11,12,5) 49.448 -DE/DX = 0.0 ! ! D51 D(6,11,12,15) -79.9386 -DE/DX = 0.0 ! ! D52 D(6,11,12,16) 125.5604 -DE/DX = 0.0 ! ! D53 D(7,11,12,1) -23.2836 -DE/DX = 0.0 ! ! D54 D(7,11,12,2) -0.0051 -DE/DX = 0.0 ! ! D55 D(7,11,12,4) -2.7507 -DE/DX = 0.0 ! ! D56 D(7,11,12,5) 26.1639 -DE/DX = 0.0 ! ! D57 D(7,11,12,15) -103.2226 -DE/DX = 0.0 ! ! D58 D(7,11,12,16) 102.2764 -DE/DX = 0.0 ! ! D59 D(9,11,12,1) -20.5426 -DE/DX = 0.0 ! ! D60 D(9,11,12,2) 2.7358 -DE/DX = 0.0 ! ! D61 D(9,11,12,4) -0.0098 -DE/DX = 0.0 ! ! D62 D(9,11,12,5) 28.9049 -DE/DX = 0.0 ! ! D63 D(9,11,12,15) -100.4816 -DE/DX = 0.0 ! ! D64 D(9,11,12,16) 105.0173 -DE/DX = 0.0 ! ! D65 D(10,11,12,1) -49.4526 -DE/DX = 0.0 ! ! D66 D(10,11,12,2) -26.1742 -DE/DX = 0.0 ! ! D67 D(10,11,12,4) -28.9197 -DE/DX = 0.0 ! ! D68 D(10,11,12,5) -0.0051 -DE/DX = 0.0 ! ! D69 D(10,11,12,15) -129.3916 -DE/DX = 0.0 ! ! D70 D(10,11,12,16) 76.1073 -DE/DX = 0.0 ! ! D71 D(13,11,12,1) -125.5844 -DE/DX = 0.0 ! ! D72 D(13,11,12,2) -102.306 -DE/DX = 0.0 ! ! D73 D(13,11,12,4) -105.0516 -DE/DX = 0.0 ! ! D74 D(13,11,12,5) -76.1369 -DE/DX = 0.0 ! ! D75 D(13,11,12,15) 154.4765 -DE/DX = 0.0 ! ! D76 D(13,11,12,16) -0.0245 -DE/DX = 0.0 ! ! D77 D(14,11,12,1) 79.9652 -DE/DX = 0.0 ! ! D78 D(14,11,12,2) 103.2436 -DE/DX = 0.0 ! ! D79 D(14,11,12,4) 100.4981 -DE/DX = 0.0 ! ! D80 D(14,11,12,5) 129.4127 -DE/DX = 0.0 ! ! D81 D(14,11,12,15) 0.0262 -DE/DX = 0.0 ! ! D82 D(14,11,12,16) -154.4749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255571 0.699864 -0.299375 2 6 0 -0.391301 1.414634 0.507706 3 1 0 -1.836774 1.224112 -1.074888 4 1 0 -0.277723 2.498563 0.367309 5 1 0 -0.105237 1.047069 1.505112 6 6 0 -1.256568 -0.697829 -0.299396 7 6 0 -0.393211 -1.413846 0.507656 8 1 0 -1.838653 -1.221249 -1.074809 9 1 0 -0.281049 -2.497931 0.367251 10 1 0 -0.106835 -1.046676 1.505143 11 6 0 1.454381 -0.692612 -0.238287 12 6 0 1.455599 0.690241 -0.238283 13 1 0 1.990726 -1.243342 0.548863 14 1 0 1.309125 -1.242232 -1.179556 15 1 0 1.310891 1.240209 -1.179407 16 1 0 1.992550 1.240050 0.549063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381751 0.000000 3 H 1.101841 2.151812 0.000000 4 H 2.153130 1.098869 2.476852 0.000000 5 H 2.167946 1.100798 3.112228 1.852344 0.000000 6 C 1.397694 2.421281 2.152182 3.408746 2.761608 7 C 2.421309 2.828480 3.398109 3.916628 2.670945 8 H 2.152198 3.398096 2.445362 4.284064 3.847855 9 H 3.408809 3.916638 4.284117 4.996495 3.727287 10 H 2.761572 2.670926 3.847821 3.727276 2.093746 11 C 3.047386 2.898885 3.899415 3.681104 2.915191 12 C 2.711875 2.119501 3.438698 2.577047 2.367057 13 H 3.877370 3.569395 4.834734 4.379574 3.248608 14 H 3.335284 3.577322 3.998811 4.347921 3.801152 15 H 2.766434 2.402964 3.149441 2.549408 3.041277 16 H 3.400284 2.390593 4.159470 2.602120 2.313435 6 7 8 9 10 6 C 0.000000 7 C 1.381810 0.000000 8 H 1.101842 2.151881 0.000000 9 H 2.153236 1.098879 2.477011 0.000000 10 H 2.167934 1.100820 3.112205 1.852374 0.000000 11 C 2.711643 2.119010 3.438503 2.576349 2.366919 12 C 3.047347 2.898569 3.899444 3.680634 2.915067 13 H 3.400301 2.390381 4.159440 2.601527 2.313636 14 H 2.766557 2.402932 3.149590 2.549127 3.041511 15 H 3.335005 3.576892 3.998668 4.347427 3.800868 16 H 3.877116 3.568856 4.834570 4.378906 3.248172 11 12 13 14 15 11 C 0.000000 12 C 1.382854 0.000000 13 H 1.100261 2.155157 0.000000 14 H 1.099622 2.154507 1.857960 0.000000 15 H 2.154552 1.099600 3.101148 2.482442 0.000000 16 H 2.155163 1.100236 2.483393 3.101115 1.858028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.256348 -0.697249 -0.286470 2 6 0 0.385626 -1.413835 0.512019 3 1 0 1.846250 -1.220261 -1.056229 4 1 0 0.275664 -2.497987 0.370470 5 1 0 0.088981 -1.046913 1.506566 6 6 0 1.254477 0.700444 -0.286432 7 6 0 0.381730 1.414643 0.512086 8 1 0 1.843110 1.225099 -1.056046 9 1 0 0.268735 2.498504 0.370619 10 1 0 0.086281 1.046831 1.506686 11 6 0 -1.456927 0.689660 -0.252076 12 6 0 -1.455306 -0.693193 -0.252132 13 1 0 -2.002142 1.239245 0.529762 14 1 0 -1.303518 1.239628 -1.191847 15 1 0 -1.300191 -1.242811 -1.191802 16 1 0 -1.998870 -1.244146 0.529858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770047 3.8575726 2.4536285 ********************************************************************** 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) Virtual (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 -- -1.36471 -1.17084 -1.10551 -0.89138 -0.80931 Alpha occ. eigenvalues -- -0.68408 -0.61835 -0.58402 -0.53129 -0.51042 Alpha occ. eigenvalues -- -0.49730 -0.46889 -0.45570 -0.43859 -0.42472 Alpha occ. eigenvalues -- -0.32498 -0.32396 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10688 0.15320 0.15509 Alpha virt. eigenvalues -- 0.16101 0.16359 0.16857 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18948 0.19150 0.20521 0.20548 0.20738 Alpha virt. eigenvalues -- 0.21907 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169210 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878505 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897597 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890061 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165121 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169110 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212166 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212196 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895403 0.000000 0.000000 0.000000 14 H 0.000000 0.892028 0.000000 0.000000 15 H 0.000000 0.000000 0.892001 0.000000 16 H 0.000000 0.000000 0.000000 0.895390 Mulliken atomic charges: 1 1 C -0.165047 2 C -0.169210 3 H 0.121495 4 H 0.102403 5 H 0.109939 6 C -0.165121 7 C -0.169110 8 H 0.121501 9 H 0.102406 10 H 0.109928 11 C -0.212166 12 C -0.212196 13 H 0.104597 14 H 0.107972 15 H 0.107999 16 H 0.104610 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043551 2 C 0.043132 6 C -0.043621 7 C 0.043224 11 C 0.000403 12 C 0.000413 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5462 Y= -0.0005 Z= 0.1269 Tot= 0.5607 N-N= 1.421972658537D+02 E-N=-2.403623231958D+02 KE=-2.140079532072D+01 1|1|UNPC-CHWS-280|FTS|RAM1|ZDO|C6H10|LKR09|13-Dec-2011|0||# opt=(ts,mo dredundant,noeigen) freq am1 geom=connectivity||D-A TS opt & freq||0,1 |C,-1.2555706919,0.6998644962,-0.2993749231|C,-0.3913012764,1.41463384 21,0.5077061289|H,-1.8367740399,1.2241124757,-1.0748882299|H,-0.277723 1141,2.4985625186,0.3673092762|H,-0.1052373045,1.0470691335,1.50511212 72|C,-1.2565680813,-0.6978291556,-0.2993956734|C,-0.3932105132,-1.4138 458124,0.507656061|H,-1.8386531362,-1.2212485793,-1.0748085404|H,-0.28 10494317,-2.497931457,0.3672514756|H,-0.1068350521,-1.0466759432,1.505 1428472|C,1.4543813298,-0.6926116328,-0.2382866235|C,1.4555985944,0.69 02414542,-0.2382825392|H,1.9907259539,-1.2433416887,0.5488633289|H,1.3 091247077,-1.2422316975,-1.1795557617|H,1.3108913649,1.2402092928,-1.1 794069509|H,1.9925497306,1.2400502335,0.549063157||Version=IA32W-G09Re vB.01|State=1-A|HF=0.1116552|RMSD=7.805e-009|RMSF=5.243e-005|Dipole=0. 214377,-0.0002522,0.052032|PG=C01 [X(C6H10)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 17:50:10 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; ----------------- D-A TS opt & freq ----------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\lkr_da_ts_optfreq.chk Charge = 0 Multiplicity = 1 C,0,-1.2555706919,0.6998644962,-0.2993749231 C,0,-0.3913012764,1.4146338421,0.5077061289 H,0,-1.8367740399,1.2241124757,-1.0748882299 H,0,-0.2777231141,2.4985625186,0.3673092762 H,0,-0.1052373045,1.0470691335,1.5051121272 C,0,-1.2565680813,-0.6978291556,-0.2993956734 C,0,-0.3932105132,-1.4138458124,0.507656061 H,0,-1.8386531362,-1.2212485793,-1.0748085404 H,0,-0.2810494317,-2.497931457,0.3672514756 H,0,-0.1068350521,-1.0466759432,1.5051428472 C,0,1.4543813298,-0.6926116328,-0.2382866235 C,0,1.4555985944,0.6902414542,-0.2382825392 H,0,1.9907259539,-1.2433416887,0.5488633289 H,0,1.3091247077,-1.2422316975,-1.1795557617 H,0,1.3108913649,1.2402092928,-1.1794069509 H,0,1.9925497306,1.2400502335,0.549063157 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3977 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.7119 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.7664 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.1195 calculate D2E/DX2 analytically ! ! R9 R(2,15) 2.403 calculate D2E/DX2 analytically ! ! R10 R(2,16) 2.3906 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.577 calculate D2E/DX2 analytically ! ! R12 R(5,12) 2.3671 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3818 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.7116 calculate D2E/DX2 analytically ! ! R16 R(6,14) 2.7666 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R19 R(7,11) 2.119 calculate D2E/DX2 analytically ! ! R20 R(7,13) 2.3904 calculate D2E/DX2 analytically ! ! R21 R(7,14) 2.4029 calculate D2E/DX2 analytically ! ! R22 R(9,11) 2.5763 calculate D2E/DX2 analytically ! ! R23 R(10,11) 2.3669 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.3829 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.1003 calculate D2E/DX2 analytically ! ! R26 R(11,14) 1.0996 calculate D2E/DX2 analytically ! ! R27 R(12,15) 1.0996 calculate D2E/DX2 analytically ! ! R28 R(12,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.6645 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.1813 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.3858 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 123.0172 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 99.9346 calculate D2E/DX2 analytically ! ! A6 A(6,1,12) 89.8376 calculate D2E/DX2 analytically ! ! A7 A(6,1,15) 101.3019 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 120.0186 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 121.269 calculate D2E/DX2 analytically ! ! A10 A(1,2,16) 126.5876 calculate D2E/DX2 analytically ! ! A11 A(4,2,5) 114.7256 calculate D2E/DX2 analytically ! ! A12 A(4,2,15) 84.7605 calculate D2E/DX2 analytically ! ! A13 A(4,2,16) 88.3485 calculate D2E/DX2 analytically ! ! A14 A(5,2,15) 115.33 calculate D2E/DX2 analytically ! ! A15 A(5,2,16) 72.5906 calculate D2E/DX2 analytically ! ! A16 A(15,2,16) 45.6108 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.1793 calculate D2E/DX2 analytically ! ! A18 A(1,6,8) 118.3872 calculate D2E/DX2 analytically ! ! A19 A(1,6,11) 89.8489 calculate D2E/DX2 analytically ! ! A20 A(1,6,14) 101.3103 calculate D2E/DX2 analytically ! ! A21 A(7,6,8) 119.666 calculate D2E/DX2 analytically ! ! A22 A(8,6,11) 123.0193 calculate D2E/DX2 analytically ! ! A23 A(8,6,14) 99.9366 calculate D2E/DX2 analytically ! ! A24 A(6,7,9) 120.0228 calculate D2E/DX2 analytically ! ! A25 A(6,7,10) 121.261 calculate D2E/DX2 analytically ! ! A26 A(6,7,13) 126.6 calculate D2E/DX2 analytically ! ! A27 A(9,7,10) 114.7258 calculate D2E/DX2 analytically ! ! A28 A(9,7,13) 88.3255 calculate D2E/DX2 analytically ! ! A29 A(9,7,14) 84.7463 calculate D2E/DX2 analytically ! ! A30 A(10,7,13) 72.611 calculate D2E/DX2 analytically ! ! A31 A(10,7,14) 115.3481 calculate D2E/DX2 analytically ! ! A32 A(13,7,14) 45.6114 calculate D2E/DX2 analytically ! ! A33 A(6,11,9) 47.9731 calculate D2E/DX2 analytically ! ! A34 A(6,11,10) 49.9753 calculate D2E/DX2 analytically ! ! A35 A(6,11,12) 90.1607 calculate D2E/DX2 analytically ! ! A36 A(6,11,13) 120.1659 calculate D2E/DX2 analytically ! ! A37 A(7,11,12) 109.9457 calculate D2E/DX2 analytically ! ! A38 A(9,11,10) 43.7593 calculate D2E/DX2 analytically ! ! A39 A(9,11,12) 134.533 calculate D2E/DX2 analytically ! ! A40 A(9,11,13) 79.0159 calculate D2E/DX2 analytically ! ! A41 A(9,11,14) 76.2296 calculate D2E/DX2 analytically ! ! A42 A(10,11,12) 98.6366 calculate D2E/DX2 analytically ! ! A43 A(10,11,13) 73.7215 calculate D2E/DX2 analytically ! ! A44 A(10,11,14) 117.9441 calculate D2E/DX2 analytically ! ! A45 A(12,11,13) 120.0075 calculate D2E/DX2 analytically ! ! A46 A(12,11,14) 119.9963 calculate D2E/DX2 analytically ! ! A47 A(13,11,14) 115.2522 calculate D2E/DX2 analytically ! ! A48 A(1,12,4) 47.9622 calculate D2E/DX2 analytically ! ! A49 A(1,12,5) 49.9714 calculate D2E/DX2 analytically ! ! A50 A(1,12,11) 90.1529 calculate D2E/DX2 analytically ! ! A51 A(1,12,16) 120.1492 calculate D2E/DX2 analytically ! ! A52 A(2,12,11) 109.9384 calculate D2E/DX2 analytically ! ! A53 A(4,12,5) 43.7494 calculate D2E/DX2 analytically ! ! A54 A(4,12,11) 134.5162 calculate D2E/DX2 analytically ! ! A55 A(4,12,15) 76.2111 calculate D2E/DX2 analytically ! ! A56 A(4,12,16) 79.014 calculate D2E/DX2 analytically ! ! A57 A(5,12,11) 98.6367 calculate D2E/DX2 analytically ! ! A58 A(5,12,15) 117.9176 calculate D2E/DX2 analytically ! ! A59 A(5,12,16) 73.7045 calculate D2E/DX2 analytically ! ! A60 A(11,12,15) 120.0023 calculate D2E/DX2 analytically ! ! A61 A(11,12,16) 120.01 calculate D2E/DX2 analytically ! ! A62 A(15,12,16) 115.2627 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.6779 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 155.6755 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,16) -113.474 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 169.1189 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) -34.5277 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,16) 56.3228 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.0039 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -169.9341 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -41.7655 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,14) -61.9885 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 169.9198 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) -0.0105 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) 128.1582 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,14) 107.9352 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,7) 41.762 calculate D2E/DX2 analytically ! ! D16 D(12,1,6,8) -128.1682 calculate D2E/DX2 analytically ! ! D17 D(12,1,6,11) 0.0005 calculate D2E/DX2 analytically ! ! D18 D(12,1,6,14) -20.2226 calculate D2E/DX2 analytically ! ! D19 D(15,1,6,7) 61.9824 calculate D2E/DX2 analytically ! ! D20 D(15,1,6,8) -107.9479 calculate D2E/DX2 analytically ! ! D21 D(15,1,6,11) 20.2208 calculate D2E/DX2 analytically ! ! D22 D(15,1,6,14) -0.0022 calculate D2E/DX2 analytically ! ! D23 D(3,1,12,4) 75.2665 calculate D2E/DX2 analytically ! ! D24 D(3,1,12,5) 134.4091 calculate D2E/DX2 analytically ! ! D25 D(3,1,12,11) -124.412 calculate D2E/DX2 analytically ! ! D26 D(3,1,12,16) 110.1411 calculate D2E/DX2 analytically ! ! D27 D(6,1,12,4) -160.3224 calculate D2E/DX2 analytically ! ! D28 D(6,1,12,5) -101.1798 calculate D2E/DX2 analytically ! ! D29 D(6,1,12,11) -0.0009 calculate D2E/DX2 analytically ! ! D30 D(6,1,12,16) -125.4477 calculate D2E/DX2 analytically ! ! D31 D(12,2,15,1) 111.3696 calculate D2E/DX2 analytically ! ! D32 D(1,6,7,9) -169.1141 calculate D2E/DX2 analytically ! ! D33 D(1,6,7,10) 34.5426 calculate D2E/DX2 analytically ! ! D34 D(1,6,7,13) -56.3379 calculate D2E/DX2 analytically ! ! D35 D(8,6,7,9) 0.6893 calculate D2E/DX2 analytically ! ! D36 D(8,6,7,10) -155.654 calculate D2E/DX2 analytically ! ! D37 D(8,6,7,13) 113.4655 calculate D2E/DX2 analytically ! ! D38 D(1,6,11,9) 160.3203 calculate D2E/DX2 analytically ! ! D39 D(1,6,11,10) 101.1706 calculate D2E/DX2 analytically ! ! D40 D(1,6,11,12) -0.0009 calculate D2E/DX2 analytically ! ! D41 D(1,6,11,13) 125.4555 calculate D2E/DX2 analytically ! ! D42 D(8,6,11,9) -75.257 calculate D2E/DX2 analytically ! ! D43 D(8,6,11,10) -134.4067 calculate D2E/DX2 analytically ! ! D44 D(8,6,11,12) 124.4218 calculate D2E/DX2 analytically ! ! D45 D(8,6,11,13) -110.1218 calculate D2E/DX2 analytically ! ! D46 D(11,7,14,6) -111.3762 calculate D2E/DX2 analytically ! ! D47 D(6,11,12,1) 0.0005 calculate D2E/DX2 analytically ! ! D48 D(6,11,12,2) 23.2789 calculate D2E/DX2 analytically ! ! D49 D(6,11,12,4) 20.5333 calculate D2E/DX2 analytically ! ! D50 D(6,11,12,5) 49.448 calculate D2E/DX2 analytically ! ! D51 D(6,11,12,15) -79.9386 calculate D2E/DX2 analytically ! ! D52 D(6,11,12,16) 125.5604 calculate D2E/DX2 analytically ! ! D53 D(7,11,12,1) -23.2836 calculate D2E/DX2 analytically ! ! D54 D(7,11,12,2) -0.0051 calculate D2E/DX2 analytically ! ! D55 D(7,11,12,4) -2.7507 calculate D2E/DX2 analytically ! ! D56 D(7,11,12,5) 26.1639 calculate D2E/DX2 analytically ! ! D57 D(7,11,12,15) -103.2226 calculate D2E/DX2 analytically ! ! D58 D(7,11,12,16) 102.2764 calculate D2E/DX2 analytically ! ! D59 D(9,11,12,1) -20.5426 calculate D2E/DX2 analytically ! ! D60 D(9,11,12,2) 2.7358 calculate D2E/DX2 analytically ! ! D61 D(9,11,12,4) -0.0098 calculate D2E/DX2 analytically ! ! D62 D(9,11,12,5) 28.9049 calculate D2E/DX2 analytically ! ! D63 D(9,11,12,15) -100.4816 calculate D2E/DX2 analytically ! ! D64 D(9,11,12,16) 105.0173 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,1) -49.4526 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,2) -26.1742 calculate D2E/DX2 analytically ! ! D67 D(10,11,12,4) -28.9197 calculate D2E/DX2 analytically ! ! D68 D(10,11,12,5) -0.0051 calculate D2E/DX2 analytically ! ! D69 D(10,11,12,15) -129.3916 calculate D2E/DX2 analytically ! ! D70 D(10,11,12,16) 76.1073 calculate D2E/DX2 analytically ! ! D71 D(13,11,12,1) -125.5844 calculate D2E/DX2 analytically ! ! D72 D(13,11,12,2) -102.306 calculate D2E/DX2 analytically ! ! D73 D(13,11,12,4) -105.0516 calculate D2E/DX2 analytically ! ! D74 D(13,11,12,5) -76.1369 calculate D2E/DX2 analytically ! ! D75 D(13,11,12,15) 154.4765 calculate D2E/DX2 analytically ! ! D76 D(13,11,12,16) -0.0245 calculate D2E/DX2 analytically ! ! D77 D(14,11,12,1) 79.9652 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,2) 103.2436 calculate D2E/DX2 analytically ! ! D79 D(14,11,12,4) 100.4981 calculate D2E/DX2 analytically ! ! D80 D(14,11,12,5) 129.4127 calculate D2E/DX2 analytically ! ! D81 D(14,11,12,15) 0.0262 calculate D2E/DX2 analytically ! ! D82 D(14,11,12,16) -154.4749 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255571 0.699864 -0.299375 2 6 0 -0.391301 1.414634 0.507706 3 1 0 -1.836774 1.224112 -1.074888 4 1 0 -0.277723 2.498563 0.367309 5 1 0 -0.105237 1.047069 1.505112 6 6 0 -1.256568 -0.697829 -0.299396 7 6 0 -0.393211 -1.413846 0.507656 8 1 0 -1.838653 -1.221249 -1.074809 9 1 0 -0.281049 -2.497931 0.367251 10 1 0 -0.106835 -1.046676 1.505143 11 6 0 1.454381 -0.692612 -0.238287 12 6 0 1.455599 0.690241 -0.238283 13 1 0 1.990726 -1.243342 0.548863 14 1 0 1.309125 -1.242232 -1.179556 15 1 0 1.310891 1.240209 -1.179407 16 1 0 1.992550 1.240050 0.549063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381751 0.000000 3 H 1.101841 2.151812 0.000000 4 H 2.153130 1.098869 2.476852 0.000000 5 H 2.167946 1.100798 3.112228 1.852344 0.000000 6 C 1.397694 2.421281 2.152182 3.408746 2.761608 7 C 2.421309 2.828480 3.398109 3.916628 2.670945 8 H 2.152198 3.398096 2.445362 4.284064 3.847855 9 H 3.408809 3.916638 4.284117 4.996495 3.727287 10 H 2.761572 2.670926 3.847821 3.727276 2.093746 11 C 3.047386 2.898885 3.899415 3.681104 2.915191 12 C 2.711875 2.119501 3.438698 2.577047 2.367057 13 H 3.877370 3.569395 4.834734 4.379574 3.248608 14 H 3.335284 3.577322 3.998811 4.347921 3.801152 15 H 2.766434 2.402964 3.149441 2.549408 3.041277 16 H 3.400284 2.390593 4.159470 2.602120 2.313435 6 7 8 9 10 6 C 0.000000 7 C 1.381810 0.000000 8 H 1.101842 2.151881 0.000000 9 H 2.153236 1.098879 2.477011 0.000000 10 H 2.167934 1.100820 3.112205 1.852374 0.000000 11 C 2.711643 2.119010 3.438503 2.576349 2.366919 12 C 3.047347 2.898569 3.899444 3.680634 2.915067 13 H 3.400301 2.390381 4.159440 2.601527 2.313636 14 H 2.766557 2.402932 3.149590 2.549127 3.041511 15 H 3.335005 3.576892 3.998668 4.347427 3.800868 16 H 3.877116 3.568856 4.834570 4.378906 3.248172 11 12 13 14 15 11 C 0.000000 12 C 1.382854 0.000000 13 H 1.100261 2.155157 0.000000 14 H 1.099622 2.154507 1.857960 0.000000 15 H 2.154552 1.099600 3.101148 2.482442 0.000000 16 H 2.155163 1.100236 2.483393 3.101115 1.858028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.256348 -0.697249 -0.286470 2 6 0 0.385626 -1.413835 0.512019 3 1 0 1.846250 -1.220261 -1.056229 4 1 0 0.275664 -2.497987 0.370470 5 1 0 0.088981 -1.046913 1.506566 6 6 0 1.254477 0.700444 -0.286432 7 6 0 0.381730 1.414643 0.512086 8 1 0 1.843110 1.225099 -1.056046 9 1 0 0.268735 2.498504 0.370619 10 1 0 0.086281 1.046831 1.506686 11 6 0 -1.456927 0.689660 -0.252076 12 6 0 -1.455306 -0.693193 -0.252132 13 1 0 -2.002142 1.239245 0.529762 14 1 0 -1.303518 1.239628 -1.191847 15 1 0 -1.300191 -1.242811 -1.191802 16 1 0 -1.998870 -1.244146 0.529858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770047 3.8575726 2.4536285 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1972658537 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\lkr_da_ts_optfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655247951 A.U. after 2 cycles Convg = 0.1076D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.24D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.13D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.31D-08 Max=3.18D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.66D-09 Max=6.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (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 -- -1.36471 -1.17084 -1.10551 -0.89138 -0.80931 Alpha occ. eigenvalues -- -0.68408 -0.61835 -0.58402 -0.53129 -0.51042 Alpha occ. eigenvalues -- -0.49730 -0.46889 -0.45570 -0.43859 -0.42472 Alpha occ. eigenvalues -- -0.32498 -0.32396 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10688 0.15320 0.15509 Alpha virt. eigenvalues -- 0.16101 0.16359 0.16857 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18948 0.19150 0.20521 0.20548 0.20738 Alpha virt. eigenvalues -- 0.21907 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169210 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878505 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897597 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890061 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165121 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169110 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212166 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212196 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895403 0.000000 0.000000 0.000000 14 H 0.000000 0.892028 0.000000 0.000000 15 H 0.000000 0.000000 0.892001 0.000000 16 H 0.000000 0.000000 0.000000 0.895390 Mulliken atomic charges: 1 1 C -0.165047 2 C -0.169210 3 H 0.121495 4 H 0.102403 5 H 0.109939 6 C -0.165121 7 C -0.169110 8 H 0.121501 9 H 0.102406 10 H 0.109928 11 C -0.212166 12 C -0.212196 13 H 0.104597 14 H 0.107972 15 H 0.107999 16 H 0.104610 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043551 2 C 0.043132 6 C -0.043621 7 C 0.043224 11 C 0.000403 12 C 0.000413 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168777 2 C -0.033202 3 H 0.101582 4 H 0.067416 5 H 0.044939 6 C -0.169003 7 C -0.033016 8 H 0.101605 9 H 0.067435 10 H 0.044916 11 C -0.128980 12 C -0.128989 13 H 0.064582 14 H 0.052412 15 H 0.052447 16 H 0.064593 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067195 2 C 0.079154 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.067398 7 C 0.079335 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.011987 12 C -0.011948 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5462 Y= -0.0005 Z= 0.1269 Tot= 0.5607 N-N= 1.421972658537D+02 E-N=-2.403623231995D+02 KE=-2.140079532012D+01 Exact polarizability: 66.771 -0.011 74.364 -8.407 -0.012 41.004 Approx polarizability: 55.351 -0.008 63.272 -7.317 -0.011 28.349 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 --- -955.9043 -4.8427 -3.7945 -0.0031 0.0072 0.0330 Low frequencies --- 6.1934 147.0188 246.6486 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -955.9043 147.0185 246.6485 Red. masses -- 6.2235 1.9528 4.8537 Frc consts -- 3.3505 0.0249 0.1740 IR Inten -- 5.5780 0.2693 0.3410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 2 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 3 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 4 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 5 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 6 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 7 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 8 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 9 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 10 1 -0.27 -0.08 -0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 11 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 12 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 13 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 14 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 15 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 16 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.3797 389.7866 422.1553 Red. masses -- 2.8243 2.8263 2.0668 Frc consts -- 0.1235 0.2530 0.2170 IR Inten -- 0.4646 0.0439 2.5021 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.09 0.10 0.00 -0.06 0.11 0.03 0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 3 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 4 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 5 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 6 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 7 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 8 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 9 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 10 1 -0.12 0.12 -0.14 0.02 -0.47 -0.02 0.28 -0.02 0.12 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.13 -0.02 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.13 -0.02 -0.02 13 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 14 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 15 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 16 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 7 8 9 A A A Frequencies -- 506.0575 629.6992 685.2189 Red. masses -- 3.5475 2.0826 1.0991 Frc consts -- 0.5353 0.4866 0.3040 IR Inten -- 0.8426 0.5521 1.2829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 2 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 3 1 -0.25 0.06 -0.26 -0.24 0.03 0.06 -0.03 0.00 0.00 4 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 5 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 6 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 7 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 8 1 0.25 0.07 0.26 0.24 0.03 -0.06 -0.03 0.00 0.00 9 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 0.01 -0.03 0.01 11 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 14 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 15 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 16 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.5796 817.0364 876.0952 Red. masses -- 1.1434 1.2528 1.0230 Frc consts -- 0.3586 0.4927 0.4626 IR Inten -- 20.3679 0.3675 0.3591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.07 0.02 -0.03 0.01 0.00 0.00 2 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 3 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 4 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 5 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 6 6 -0.05 0.00 -0.04 0.07 0.02 0.03 0.01 0.00 0.00 7 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 8 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 9 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 10 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 11 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 12 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 13 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 14 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 15 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 0.09 -0.42 0.26 16 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.6673 923.4198 938.3743 Red. masses -- 1.2101 1.1573 1.0717 Frc consts -- 0.5991 0.5814 0.5560 IR Inten -- 1.5344 29.8520 0.9360 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 2 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 3 1 0.06 -0.02 0.05 -0.38 0.05 -0.32 0.01 0.02 -0.03 4 1 0.34 -0.05 0.02 0.36 -0.05 0.13 -0.01 0.01 -0.03 5 1 0.33 -0.20 0.19 -0.26 0.02 -0.10 -0.06 0.00 -0.02 6 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 7 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 8 1 0.06 0.02 0.05 -0.38 -0.05 -0.32 -0.01 0.02 0.03 9 1 0.34 0.05 0.02 0.36 0.05 0.13 0.01 0.01 0.03 10 1 0.33 0.20 0.19 -0.26 -0.02 -0.10 0.06 0.00 0.03 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 12 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 13 1 -0.29 -0.05 -0.13 -0.07 0.01 -0.04 0.42 0.03 0.22 14 1 -0.27 0.00 -0.09 -0.08 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.27 0.00 -0.09 -0.08 0.04 -0.03 0.49 -0.04 0.14 16 1 -0.29 0.05 -0.13 -0.07 -0.01 -0.04 -0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.4422 992.5240 1046.7411 Red. masses -- 1.4592 1.2841 1.0829 Frc consts -- 0.8332 0.7453 0.6991 IR Inten -- 4.6208 2.4360 1.3629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 2 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 3 1 0.48 -0.04 0.42 -0.02 0.13 -0.12 -0.05 -0.02 -0.02 4 1 -0.16 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 5 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 6 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 7 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 8 1 -0.48 -0.05 -0.42 -0.02 -0.13 -0.12 0.05 -0.02 0.02 9 1 0.16 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 10 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 13 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.18 14 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.10 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.10 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.18 19 20 21 A A A Frequencies -- 1088.4764 1100.6780 1101.2216 Red. masses -- 1.5760 1.2105 1.3543 Frc consts -- 1.1001 0.8640 0.9676 IR Inten -- 0.1028 34.4384 0.9758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 2 6 -0.04 -0.09 -0.05 0.07 -0.03 0.05 -0.04 0.06 -0.02 3 1 -0.01 0.21 -0.02 0.01 -0.02 0.00 0.00 -0.14 0.04 4 1 -0.21 -0.11 0.36 -0.32 0.04 -0.12 0.33 0.01 -0.03 5 1 0.37 0.23 -0.02 -0.37 0.08 -0.13 0.18 -0.17 0.13 6 6 0.02 0.06 -0.08 0.00 0.02 -0.03 -0.02 -0.03 0.01 7 6 0.04 -0.09 0.05 0.05 0.01 0.04 0.06 0.06 0.03 8 1 0.01 0.21 0.02 0.01 0.07 0.01 0.00 -0.13 -0.04 9 1 0.21 -0.11 -0.36 -0.20 -0.04 -0.13 -0.42 -0.01 -0.01 10 1 -0.37 0.22 0.02 -0.30 -0.02 -0.08 -0.30 -0.19 -0.16 11 6 0.04 0.01 0.01 0.03 0.00 0.02 0.08 0.02 0.03 12 6 -0.04 0.01 -0.01 0.05 -0.01 0.03 -0.07 0.01 -0.02 13 1 -0.12 -0.04 -0.06 -0.26 -0.07 -0.13 -0.33 -0.11 -0.16 14 1 -0.19 -0.01 -0.04 -0.30 -0.10 -0.10 -0.36 -0.06 -0.09 15 1 0.19 -0.01 0.04 -0.39 0.11 -0.12 0.24 -0.02 0.05 16 1 0.12 -0.04 0.06 -0.35 0.10 -0.17 0.22 -0.08 0.10 22 23 24 A A A Frequencies -- 1170.5825 1208.2549 1268.0069 Red. masses -- 1.4781 1.1966 1.1693 Frc consts -- 1.1933 1.0293 1.1077 IR Inten -- 0.0786 0.2397 0.4087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 3 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 4 1 0.02 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 5 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 6 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 7 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 8 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 9 1 -0.02 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.12 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 14 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 16 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.7793 1370.9480 1393.1389 Red. masses -- 1.1958 1.2504 1.1026 Frc consts -- 1.2912 1.3846 1.2608 IR Inten -- 0.0221 0.4121 0.7333 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 2 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 3 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 4 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 0.22 0.03 -0.40 5 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 6 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 7 6 -0.02 0.02 0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 8 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 9 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 -0.22 0.02 0.40 10 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 11 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 12 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 13 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 0.02 0.17 -0.12 14 1 -0.07 0.39 0.17 -0.11 0.26 0.12 -0.07 0.16 0.10 15 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 0.07 0.16 -0.10 16 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 -0.02 0.17 0.12 28 29 30 A A A Frequencies -- 1395.6611 1484.1867 1540.5808 Red. masses -- 1.1156 1.8366 3.7941 Frc consts -- 1.2804 2.3837 5.3055 IR Inten -- 0.2934 0.9826 3.6716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 2 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 3 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.11 -0.05 0.05 4 1 0.10 0.01 -0.17 0.21 -0.03 -0.43 -0.21 0.00 0.09 5 1 0.08 0.18 -0.04 0.03 0.42 -0.07 -0.19 0.03 -0.08 6 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 7 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 8 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.11 0.05 0.05 9 1 -0.10 0.01 0.17 0.21 0.03 -0.43 -0.21 0.00 0.09 10 1 -0.08 0.18 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 11 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 12 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 13 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.09 -0.11 0.33 14 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 15 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 16 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.9498 1720.2225 3144.5458 Red. masses -- 6.6526 8.8634 1.0977 Frc consts -- 11.1940 15.4532 6.3954 IR Inten -- 3.8897 0.0627 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 3 1 -0.05 -0.36 -0.01 -0.07 -0.01 -0.01 -0.05 0.04 0.06 4 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.09 -0.01 5 1 -0.07 0.21 0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.17 6 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 7 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 8 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.05 -0.07 9 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.09 0.01 10 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.17 11 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 12 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 13 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 0.25 -0.26 -0.35 14 1 -0.01 -0.01 -0.01 -0.03 0.03 0.19 0.06 0.24 -0.37 15 1 0.01 -0.01 0.01 -0.03 -0.03 0.19 -0.06 0.23 0.37 16 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.24 -0.26 0.34 34 35 36 A A A Frequencies -- 3148.9298 3150.4665 3174.0558 Red. masses -- 1.0937 1.0915 1.1083 Frc consts -- 6.3898 6.3831 6.5786 IR Inten -- 3.0364 0.7859 7.7508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 3 1 0.13 -0.12 -0.17 0.19 -0.17 -0.24 -0.04 0.03 0.05 4 1 0.04 0.29 0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 5 1 -0.16 0.17 0.51 -0.14 0.16 0.47 0.00 0.00 -0.01 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 7 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 8 1 0.14 0.13 -0.18 -0.18 -0.16 0.23 -0.03 -0.03 0.04 9 1 0.04 -0.31 0.02 -0.04 0.27 -0.02 -0.01 0.05 -0.01 10 1 -0.16 -0.18 0.54 0.13 0.15 -0.44 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 12 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 0.06 13 1 0.02 -0.02 -0.03 0.08 -0.09 -0.12 0.28 -0.30 -0.40 14 1 0.00 0.01 -0.02 0.02 0.08 -0.13 0.05 0.21 -0.32 15 1 0.01 -0.02 -0.03 -0.02 0.08 0.12 0.05 -0.21 -0.32 16 1 0.03 0.03 -0.04 -0.08 -0.09 0.11 0.29 0.31 -0.40 37 38 39 A A A Frequencies -- 3174.5304 3183.4052 3187.3530 Red. masses -- 1.0849 1.0857 1.0509 Frc consts -- 6.4417 6.4827 6.2905 IR Inten -- 12.2756 42.1882 18.3354 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.05 4 1 0.03 0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 5 1 -0.08 0.08 0.25 0.07 -0.07 -0.22 0.02 -0.02 -0.06 6 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 7 6 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 8 1 0.33 0.29 -0.43 0.35 0.31 -0.45 0.04 0.04 -0.05 9 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 0.01 -0.08 0.01 10 1 0.08 0.08 -0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 13 1 0.00 0.00 0.00 0.04 -0.04 -0.06 -0.19 0.18 0.29 14 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.09 0.28 -0.50 15 1 0.00 0.02 0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 16 1 0.00 -0.01 0.01 0.04 0.04 -0.06 -0.19 -0.18 0.28 40 41 42 A A A Frequencies -- 3195.9543 3197.9154 3198.6148 Red. masses -- 1.0519 1.0551 1.0505 Frc consts -- 6.3302 6.3572 6.3324 IR Inten -- 2.3242 4.3881 40.6319 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 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 3 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 4 1 0.05 0.45 0.07 0.06 0.60 0.08 -0.04 -0.40 -0.06 5 1 0.07 -0.10 -0.25 0.08 -0.12 -0.28 -0.07 0.09 0.22 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 8 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 9 1 -0.05 0.47 -0.07 0.07 -0.62 0.09 0.04 -0.34 0.05 10 1 -0.08 -0.11 0.26 0.09 0.13 -0.29 0.06 0.08 -0.19 11 6 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 -0.01 12 6 0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.03 0.01 13 1 0.14 -0.14 -0.21 0.05 -0.05 -0.07 0.18 -0.18 -0.27 14 1 -0.05 -0.16 0.29 -0.01 -0.04 0.07 -0.06 -0.19 0.34 15 1 0.05 -0.17 -0.29 -0.01 0.02 0.03 0.06 -0.20 -0.35 16 1 -0.14 -0.14 0.21 0.03 0.03 -0.04 -0.19 -0.18 0.28 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.32335 467.84374 735.53970 X 0.99964 -0.00059 -0.02693 Y 0.00059 1.00000 -0.00004 Z 0.02693 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21006 0.18513 0.11776 Rotational constants (GHZ): 4.37700 3.85757 2.45363 1 imaginary frequencies ignored. Zero-point vibrational energy 371831.1 (Joules/Mol) 88.86976 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.53 354.87 391.89 560.82 607.39 (Kelvin) 728.10 906.00 985.88 1049.70 1175.53 1260.50 1318.88 1328.59 1350.11 1416.39 1428.02 1506.03 1566.07 1583.63 1584.41 1684.21 1738.41 1824.38 1947.78 1972.49 2004.41 2008.04 2135.41 2216.55 2431.46 2475.01 4524.29 4530.60 4532.81 4566.75 4567.44 4580.20 4585.88 4598.26 4601.08 4602.09 Zero-point correction= 0.141623 (Hartree/Particle) Thermal correction to Energy= 0.147800 Thermal correction to Enthalpy= 0.148744 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253278 Sum of electronic and thermal Energies= 0.259455 Sum of electronic and thermal Enthalpies= 0.260399 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.746 23.884 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.922 10.990 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207596D-51 -51.682781 -119.004001 Total V=0 0.287825D+14 13.459129 30.990789 Vib (Bot) 0.526748D-64 -64.278397 -148.006479 Vib (Bot) 1 0.138038D+01 0.140000 0.322361 Vib (Bot) 2 0.792544D+00 -0.100976 -0.232507 Vib (Bot) 3 0.708666D+00 -0.149558 -0.344371 Vib (Bot) 4 0.460659D+00 -0.336621 -0.775098 Vib (Bot) 5 0.415249D+00 -0.381691 -0.878876 Vib (Bot) 6 0.323021D+00 -0.490769 -1.130037 Vib (V=0) 0.730319D+01 0.863513 1.988311 Vib (V=0) 1 0.196815D+01 0.294058 0.677093 Vib (V=0) 2 0.143708D+01 0.157482 0.362616 Vib (V=0) 3 0.136730D+01 0.135864 0.312837 Vib (V=0) 4 0.117986D+01 0.071830 0.165394 Vib (V=0) 5 0.114995D+01 0.060678 0.139717 Vib (V=0) 6 0.109527D+01 0.039520 0.090998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134840D+06 5.129819 11.811844 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033538 -0.000168050 0.000039318 2 6 0.000034006 0.000018159 0.000027166 3 1 0.000036018 0.000006663 -0.000004701 4 1 -0.000012692 0.000003777 -0.000028028 5 1 -0.000087737 0.000004392 0.000018676 6 6 -0.000022421 0.000134374 0.000062764 7 6 0.000013714 0.000008134 0.000009474 8 1 0.000046193 -0.000005873 -0.000005800 9 1 -0.000029911 0.000001236 -0.000025945 10 1 -0.000087285 -0.000010625 0.000011343 11 6 0.000162092 0.000004147 -0.000061784 12 6 0.000109059 -0.000007365 -0.000038425 13 1 -0.000008967 0.000036548 0.000007163 14 1 -0.000067219 -0.000018431 -0.000004498 15 1 -0.000052079 0.000021152 -0.000010778 16 1 0.000000766 -0.000028236 0.000004054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168050 RMS 0.000052434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127841 RMS 0.000015562 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04421 0.00067 0.00482 0.00526 0.00613 Eigenvalues --- 0.00690 0.00825 0.01092 0.01202 0.01243 Eigenvalues --- 0.01283 0.01523 0.01524 0.01791 0.02003 Eigenvalues --- 0.02154 0.02192 0.02676 0.02884 0.03654 Eigenvalues --- 0.04158 0.04825 0.05227 0.05543 0.06881 Eigenvalues --- 0.06923 0.08188 0.08857 0.23922 0.24136 Eigenvalues --- 0.26916 0.27833 0.27999 0.28212 0.29506 Eigenvalues --- 0.29630 0.34891 0.35790 0.36567 0.45369 Eigenvalues --- 0.48333 0.68918 Eigenvectors required to have negative eigenvalues: R19 R8 R22 R11 D33 1 0.34000 0.33973 0.20255 0.20246 -0.17609 D5 R20 R10 D75 D82 1 0.17600 0.16345 0.16332 0.15619 -0.15618 Angle between quadratic step and forces= 57.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058151 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61113 0.00000 0.00000 0.00021 0.00021 2.61134 R2 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218 R3 2.64126 -0.00013 0.00000 -0.00041 -0.00041 2.64085 R4 5.12470 0.00000 0.00000 -0.00104 -0.00104 5.12366 R5 5.22780 0.00000 0.00000 -0.00260 -0.00260 5.22521 R6 2.07656 0.00000 0.00000 0.00003 0.00003 2.07659 R7 2.08021 -0.00001 0.00000 -0.00006 -0.00006 2.08015 R8 4.00528 0.00001 0.00000 -0.00045 -0.00044 4.00483 R9 4.54094 0.00000 0.00000 -0.00154 -0.00154 4.53940 R10 4.51757 0.00001 0.00000 0.00046 0.00046 4.51803 R11 4.86991 0.00000 0.00000 -0.00100 -0.00100 4.86891 R12 4.47309 0.00005 0.00000 0.00319 0.00319 4.47628 R13 2.61124 -0.00003 0.00000 0.00010 0.00010 2.61134 R14 2.08218 -0.00002 0.00000 0.00000 0.00000 2.08218 R15 5.12426 0.00000 0.00000 -0.00060 -0.00060 5.12366 R16 5.22803 0.00000 0.00000 -0.00283 -0.00283 5.22521 R17 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R18 2.08025 -0.00002 0.00000 -0.00010 -0.00010 2.08015 R19 4.00435 0.00002 0.00000 0.00048 0.00048 4.00483 R20 4.51717 0.00001 0.00000 0.00086 0.00086 4.51803 R21 4.54088 0.00000 0.00000 -0.00148 -0.00148 4.53940 R22 4.86859 0.00001 0.00000 0.00031 0.00031 4.86891 R23 4.47283 0.00005 0.00000 0.00345 0.00345 4.47628 R24 2.61321 -0.00002 0.00000 0.00011 0.00011 2.61333 R25 2.07919 -0.00002 0.00000 -0.00008 -0.00008 2.07911 R26 2.07799 0.00001 0.00000 0.00003 0.00003 2.07801 R27 2.07794 0.00001 0.00000 0.00007 0.00007 2.07801 R28 2.07914 -0.00001 0.00000 -0.00003 -0.00003 2.07911 A1 2.08854 -0.00001 0.00000 -0.00034 -0.00034 2.08820 A2 2.11501 0.00001 0.00000 0.00005 0.00005 2.11507 A3 2.06622 0.00000 0.00000 0.00013 0.00013 2.06635 A4 2.14706 -0.00002 0.00000 -0.00130 -0.00130 2.14576 A5 1.74419 -0.00002 0.00000 -0.00148 -0.00148 1.74271 A6 1.56796 0.00001 0.00000 0.00015 0.00015 1.56811 A7 1.76805 0.00001 0.00000 0.00029 0.00029 1.76834 A8 2.09472 0.00000 0.00000 -0.00034 -0.00034 2.09438 A9 2.11654 -0.00002 0.00000 -0.00039 -0.00039 2.11615 A10 2.20937 -0.00001 0.00000 -0.00044 -0.00044 2.20893 A11 2.00234 0.00002 0.00000 0.00031 0.00031 2.00265 A12 1.47935 -0.00001 0.00000 -0.00054 -0.00054 1.47880 A13 1.54197 0.00001 0.00000 -0.00011 -0.00011 1.54186 A14 2.01289 0.00003 0.00000 0.00217 0.00217 2.01506 A15 1.26695 0.00002 0.00000 0.00191 0.00191 1.26885 A16 0.79606 0.00000 0.00000 0.00018 0.00018 0.79624 A17 2.11498 0.00001 0.00000 0.00009 0.00009 2.11507 A18 2.06625 0.00000 0.00000 0.00010 0.00010 2.06635 A19 1.56816 0.00001 0.00000 -0.00005 -0.00005 1.56811 A20 1.76820 0.00001 0.00000 0.00015 0.00015 1.76834 A21 2.08857 -0.00001 0.00000 -0.00036 -0.00036 2.08820 A22 2.14709 -0.00002 0.00000 -0.00133 -0.00133 2.14576 A23 1.74422 -0.00002 0.00000 -0.00151 -0.00151 1.74271 A24 2.09479 -0.00001 0.00000 -0.00041 -0.00041 2.09438 A25 2.11640 -0.00001 0.00000 -0.00026 -0.00026 2.11615 A26 2.20959 -0.00001 0.00000 -0.00066 -0.00066 2.20893 A27 2.00234 0.00002 0.00000 0.00030 0.00030 2.00265 A28 1.54157 0.00001 0.00000 0.00029 0.00029 1.54186 A29 1.47910 -0.00001 0.00000 -0.00030 -0.00030 1.47881 A30 1.26730 0.00002 0.00000 0.00155 0.00155 1.26885 A31 2.01320 0.00002 0.00000 0.00185 0.00185 2.01506 A32 0.79607 0.00000 0.00000 0.00017 0.00017 0.79624 A33 0.83729 -0.00001 0.00000 -0.00005 -0.00005 0.83724 A34 0.87223 -0.00002 0.00000 -0.00022 -0.00022 0.87201 A35 1.57360 -0.00001 0.00000 -0.00012 -0.00012 1.57348 A36 2.09729 0.00000 0.00000 0.00039 0.00039 2.09768 A37 1.91892 -0.00001 0.00000 -0.00007 -0.00007 1.91884 A38 0.76374 0.00000 0.00000 -0.00019 -0.00019 0.76355 A39 2.34804 -0.00001 0.00000 -0.00012 -0.00012 2.34793 A40 1.37909 0.00001 0.00000 0.00053 0.00053 1.37962 A41 1.33046 -0.00001 0.00000 -0.00108 -0.00108 1.32938 A42 1.72153 -0.00001 0.00000 0.00007 0.00007 1.72161 A43 1.28668 0.00001 0.00000 0.00043 0.00043 1.28711 A44 2.05851 -0.00002 0.00000 -0.00140 -0.00140 2.05711 A45 2.09453 -0.00001 0.00000 -0.00029 -0.00029 2.09424 A46 2.09433 0.00001 0.00000 0.00022 0.00022 2.09455 A47 2.01153 0.00001 0.00000 0.00046 0.00046 2.01199 A48 0.83710 0.00000 0.00000 0.00014 0.00014 0.83724 A49 0.87216 -0.00001 0.00000 -0.00015 -0.00015 0.87201 A50 1.57346 -0.00001 0.00000 0.00002 0.00002 1.57348 A51 2.09700 0.00000 0.00000 0.00068 0.00068 2.09768 A52 1.91879 -0.00001 0.00000 0.00006 0.00006 1.91884 A53 0.76357 0.00000 0.00000 -0.00002 -0.00002 0.76355 A54 2.34775 -0.00001 0.00000 0.00018 0.00018 2.34793 A55 1.33013 -0.00001 0.00000 -0.00076 -0.00076 1.32938 A56 1.37905 0.00001 0.00000 0.00057 0.00057 1.37962 A57 1.72154 -0.00001 0.00000 0.00007 0.00007 1.72161 A58 2.05805 -0.00001 0.00000 -0.00094 -0.00094 2.05711 A59 1.28639 0.00001 0.00000 0.00073 0.00073 1.28711 A60 2.09443 0.00000 0.00000 0.00012 0.00012 2.09455 A61 2.09457 0.00000 0.00000 -0.00033 -0.00033 2.09424 A62 2.01171 0.00001 0.00000 0.00028 0.00028 2.01199 D1 -0.01183 0.00000 0.00000 0.00060 0.00060 -0.01123 D2 2.71705 -0.00001 0.00000 -0.00054 -0.00054 2.71651 D3 -1.98049 0.00000 0.00000 0.00154 0.00154 -1.97895 D4 2.95168 0.00000 0.00000 -0.00043 -0.00043 2.95126 D5 -0.60262 -0.00001 0.00000 -0.00156 -0.00156 -0.60419 D6 0.98302 0.00000 0.00000 0.00052 0.00052 0.98353 D7 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D8 -2.96591 0.00001 0.00000 0.00124 0.00124 -2.96467 D9 -0.72894 -0.00001 0.00000 -0.00036 -0.00036 -0.72931 D10 -1.08190 -0.00001 0.00000 -0.00044 -0.00044 -1.08234 D11 2.96566 0.00000 0.00000 -0.00099 -0.00099 2.96467 D12 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D13 2.23678 -0.00001 0.00000 -0.00142 -0.00142 2.23536 D14 1.88382 -0.00001 0.00000 -0.00150 -0.00150 1.88232 D15 0.72888 0.00001 0.00000 0.00042 0.00042 0.72931 D16 -2.23696 0.00001 0.00000 0.00160 0.00160 -2.23536 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -0.35295 0.00000 0.00000 -0.00009 -0.00009 -0.35304 D19 1.08180 0.00001 0.00000 0.00055 0.00055 1.08234 D20 -1.88405 0.00001 0.00000 0.00172 0.00172 -1.88232 D21 0.35292 0.00000 0.00000 0.00012 0.00012 0.35304 D22 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D23 1.31365 -0.00001 0.00000 0.00021 0.00021 1.31386 D24 2.34588 0.00000 0.00000 0.00021 0.00021 2.34609 D25 -2.17140 0.00000 0.00000 0.00031 0.00031 -2.17109 D26 1.92233 0.00001 0.00000 0.00042 0.00042 1.92275 D27 -2.79815 -0.00001 0.00000 -0.00008 -0.00008 -2.79824 D28 -1.76592 0.00000 0.00000 -0.00009 -0.00009 -1.76601 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -2.18948 0.00002 0.00000 0.00012 0.00012 -2.18935 D31 1.94377 -0.00001 0.00000 0.00020 0.00020 1.94396 D32 -2.95160 0.00000 0.00000 0.00034 0.00034 -2.95126 D33 0.60288 0.00001 0.00000 0.00130 0.00130 0.60419 D34 -0.98328 0.00000 0.00000 -0.00025 -0.00025 -0.98353 D35 0.01203 -0.00001 0.00000 -0.00080 -0.00080 0.01123 D36 -2.71667 0.00001 0.00000 0.00016 0.00016 -2.71651 D37 1.98035 -0.00001 0.00000 -0.00140 -0.00140 1.97895 D38 2.79812 0.00001 0.00000 0.00012 0.00012 2.79824 D39 1.76576 0.00000 0.00000 0.00025 0.00025 1.76601 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 2.18961 -0.00002 0.00000 -0.00026 -0.00026 2.18935 D42 -1.31348 0.00001 0.00000 -0.00038 -0.00038 -1.31386 D43 -2.34584 0.00000 0.00000 -0.00025 -0.00025 -2.34609 D44 2.17157 0.00001 0.00000 -0.00048 -0.00048 2.17109 D45 -1.92199 -0.00001 0.00000 -0.00076 -0.00076 -1.92275 D46 -1.94388 0.00000 0.00000 -0.00008 -0.00008 -1.94396 D47 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D48 0.40629 0.00000 0.00000 0.00023 0.00023 0.40653 D49 0.35837 -0.00001 0.00000 0.00000 0.00000 0.35838 D50 0.86303 -0.00001 0.00000 -0.00017 -0.00017 0.86286 D51 -1.39519 0.00001 0.00000 0.00095 0.00095 -1.39424 D52 2.19144 -0.00001 0.00000 0.00070 0.00070 2.19215 D53 -0.40637 0.00000 0.00000 -0.00015 -0.00015 -0.40653 D54 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D55 -0.04801 -0.00001 0.00000 -0.00014 -0.00014 -0.04815 D56 0.45665 -0.00001 0.00000 -0.00031 -0.00031 0.45633 D57 -1.80157 0.00001 0.00000 0.00080 0.00080 -1.80077 D58 1.78506 0.00000 0.00000 0.00056 0.00056 1.78562 D59 -0.35854 0.00001 0.00000 0.00016 0.00016 -0.35838 D60 0.04775 0.00001 0.00000 0.00040 0.00040 0.04815 D61 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D62 0.50449 0.00000 0.00000 0.00000 0.00000 0.50448 D63 -1.75374 0.00002 0.00000 0.00111 0.00111 -1.75262 D64 1.83290 0.00000 0.00000 0.00087 0.00087 1.83377 D65 -0.86311 0.00002 0.00000 0.00025 0.00025 -0.86286 D66 -0.45683 0.00001 0.00000 0.00049 0.00049 -0.45633 D67 -0.50474 0.00000 0.00000 0.00026 0.00026 -0.50448 D68 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D69 -2.25831 0.00002 0.00000 0.00121 0.00121 -2.25710 D70 1.32832 0.00001 0.00000 0.00096 0.00096 1.32929 D71 -2.19186 0.00001 0.00000 -0.00028 -0.00028 -2.19215 D72 -1.78558 0.00001 0.00000 -0.00004 -0.00004 -1.78562 D73 -1.83350 0.00000 0.00000 -0.00027 -0.00027 -1.83377 D74 -1.32884 0.00000 0.00000 -0.00045 -0.00045 -1.32929 D75 2.69612 0.00002 0.00000 0.00067 0.00067 2.69680 D76 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D77 1.39566 -0.00001 0.00000 -0.00141 -0.00141 1.39424 D78 1.80194 -0.00001 0.00000 -0.00117 -0.00117 1.80077 D79 1.75402 -0.00002 0.00000 -0.00140 -0.00140 1.75262 D80 2.25868 -0.00002 0.00000 -0.00157 -0.00157 2.25710 D81 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D82 -2.69609 -0.00002 0.00000 -0.00070 -0.00070 -2.69680 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002683 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-6.028579D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-280|Freq|RAM1|ZDO|C6H10|LKR09|13-Dec-2011|0||#N Geom=All Check Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||D-A TS opt & freq| |0,1|C,-1.2555706919,0.6998644962,-0.2993749231|C,-0.3913012764,1.4146 338421,0.5077061289|H,-1.8367740399,1.2241124757,-1.0748882299|H,-0.27 77231141,2.4985625186,0.3673092762|H,-0.1052373045,1.0470691335,1.5051 121272|C,-1.2565680813,-0.6978291556,-0.2993956734|C,-0.3932105132,-1. 4138458124,0.507656061|H,-1.8386531362,-1.2212485793,-1.0748085404|H,- 0.2810494317,-2.497931457,0.3672514756|H,-0.1068350521,-1.0466759432,1 .5051428472|C,1.4543813298,-0.6926116328,-0.2382866235|C,1.4555985944, 0.6902414542,-0.2382825392|H,1.9907259539,-1.2433416887,0.5488633289|H ,1.3091247077,-1.2422316975,-1.1795557617|H,1.3108913649,1.2402092928, -1.1794069509|H,1.9925497306,1.2400502335,0.549063157||Version=IA32W-G 09RevB.01|State=1-A|HF=0.1116552|RMSD=1.076e-009|RMSF=5.243e-005|ZeroP oint=0.141623|Thermal=0.1478|Dipole=0.214377,-0.0002522,0.052032|Dipol eDeriv=-0.217304,0.1236848,0.1013729,-0.0275357,-0.1389295,0.0562636,0 .0395316,-0.0995465,-0.1500976,-0.0033062,0.0284197,-0.0355232,-0.0096 008,-0.0434752,0.0022299,-0.0496616,0.0547851,-0.0528235,0.1404821,-0. 0410317,-0.0128954,-0.042065,0.0594857,-0.0256162,0.0016799,-0.0232435 ,0.1047794,0.0612197,0.0262591,-0.026031,-0.0127802,0.1123272,0.026032 1,-0.0141947,-0.0233888,0.0287026,0.0627021,0.014305,-0.0053375,-0.009 0682,-0.0125331,-0.0138211,-0.0150343,0.0465112,0.084649,-0.2178214,-0 .1235666,0.101397,0.0276194,-0.1389782,-0.0563834,0.0395688,0.0995346, -0.1502088,-0.0030781,-0.0284884,-0.0355631,0.0097367,-0.0433003,-0.00 2257,-0.049803,-0.0548255,-0.0526709,0.1406414,0.0409263,-0.0128706,0. 0419763,0.0593837,0.025631,0.0017511,0.0232358,0.1047896,0.0612683,-0. 0261943,-0.0260723,0.0128222,0.1123356,-0.0259811,-0.0142057,0.0234145 ,0.0287023,0.0626673,-0.0143872,-0.0053268,0.0089705,-0.0125308,0.0138 294,-0.0150354,-0.0464657,0.0846118,-0.1989585,0.1188908,0.0130029,-0. 0838072,-0.0730023,0.0532078,0.0669519,0.0269471,-0.1149801,-0.1992578 ,-0.1188182,0.0129911,0.0836861,-0.0726966,-0.0531541,0.0669443,-0.026 957,-0.115012,0.1040096,0.0047132,-0.0298886,-0.0223103,0.0493681,-0.0 19686,0.0414734,-0.0514043,0.0403686,0.0512843,0.0162167,-0.0046755,-0 .0036727,0.046588,0.0198859,-0.0707724,0.0492852,0.0593622,0.0513086,- 0.0161954,-0.0047209,0.003735,0.0466292,-0.0199145,-0.0709313,-0.04920 52,0.0594038,0.1040759,-0.0047359,-0.0298648,0.0222952,0.0493244,0.019 7334,0.0416094,0.0513228,0.0403798|Polar=66.6022451,0.0039143,74.36371 28,8.6599583,-0.0036202,41.172431|HyperPolar=-31.6921961,-0.0188167,-4 .1800092,0.0485048,1.1248837,-0.0203183,1.6938506,-9.7030132,0.0080889 ,4.3639954|PG=C01 [X(C6H10)]|NImag=1||0.43206685,0.03774406,0.77274664 ,0.29801564,0.00608860,0.48005338,-0.18057555,-0.02495861,-0.12478943, 0.21313875,-0.15512082,-0.19061690,-0.13760714,0.18342004,0.64824940,- 0.17552958,-0.12178375,-0.22905532,0.25566497,0.04337540,0.56948977,-0 .11790619,0.06292504,-0.09996910,-0.00851643,0.00447533,-0.02450059,0. 12306817,0.06697133,-0.09791958,0.09147156,-0.00781280,0.00735033,-0.0 1020935,-0.07477635,0.12499407,-0.09767486,0.09559930,-0.17161938,-0.0 2526234,0.00328267,-0.01968228,0.12912669,-0.10274635,0.19083242,-0.00 285898,-0.02633864,-0.00214791,-0.03699505,-0.02530917,0.00226655,-0.0 0158118,-0.00012088,0.00118128,0.04003215,-0.00953729,-0.02459828,-0.0 0454120,-0.03099615,-0.30758289,0.03627867,0.00013931,0.00009658,-0.00 058451,0.03805836,0.35252067,-0.00522270,-0.01901382,0.00217438,0.0015 7533,0.03851403,-0.04372357,0.00072227,-0.00057647,-0.00075485,0.00518 773,-0.03899518,0.04799616,-0.01488858,-0.01249720,-0.03062936,-0.0311 0004,0.02235316,-0.06006929,0.00166419,-0.00152620,-0.00371528,0.00531 287,0.00026104,-0.00126118,0.05856726,-0.00378783,0.01240594,-0.011651 96,0.01766543,-0.07006115,0.08235092,-0.00228303,-0.00089806,0.0001408 2,0.00556974,-0.01514432,0.02558210,-0.02193053,0.08203244,-0.01151205 ,0.00895449,-0.02097917,-0.07950296,0.08454026,-0.26205982,-0.00186759 ,-0.00087594,0.00070217,-0.00295638,0.00926317,-0.00613987,0.08012007, -0.09179035,0.30034968,-0.07947994,-0.04479116,-0.01750014,0.03687333, -0.02868471,-0.00265761,0.00173268,0.01739856,-0.00383934,0.00087525,- 0.00203569,-0.00321657,-0.00587987,0.00180687,0.00255880,0.43198589,0. 04436849,-0.37677875,0.04809509,-0.13652533,-0.06336594,-0.03559735,0. 00996567,-0.02924751,0.00516418,0.00033192,-0.00061767,-0.00140318,0.0 1166856,-0.00433314,-0.00625921,-0.03720088,0.77282480,-0.01756609,-0. 04807281,-0.08892853,0.03327476,-0.02837679,0.00669343,-0.00422897,0.0 2352786,0.00068867,-0.00598091,0.00005119,0.00125715,-0.00308765,0.000 70872,0.00134553,0.29795969,-0.00644950,0.47995358,0.03711211,0.136396 83,0.03333123,-0.11697384,-0.00230011,-0.00853098,0.00622717,-0.001219 27,-0.00464898,0.00176941,-0.00055292,-0.00086714,0.01174769,-0.004021 92,-0.00631370,-0.18027614,0.02487990,-0.12452206,0.21242438,0.0285405 8,-0.06359310,0.02832441,0.00246154,-0.00477047,0.00335813,-0.00059223 ,-0.00348656,0.00011199,0.00076908,-0.00009666,-0.00015343,-0.00061144 ,-0.00169381,-0.00033233,0.15506514,-0.19083923,0.13772284,-0.18283373 ,0.64871231,-0.00260915,0.03558136,0.00669161,-0.00852015,-0.00334647, -0.00413826,-0.00203706,-0.00067209,0.00178428,0.00028018,-0.00006983, -0.00013841,0.00083816,-0.00211642,-0.00009147,-0.17530583,0.12198542, -0.22899171,0.25553571,-0.04366533,0.56941119,0.00169258,-0.01000857,- 0.00426327,0.00622803,0.00057870,-0.00203484,-0.00074375,0.00013093,0. 00102135,-0.00000590,0.00005989,0.00016317,-0.00050680,-0.00009633,0.0 0009543,-0.11812351,-0.06291296,-0.10011042,-0.00851241,-0.00445303,-0 .02448529,0.12331885,-0.01744457,-0.02920693,-0.02352063,0.00120487,-0 .00348917,0.00067516,-0.00013112,-0.00076004,-0.00013787,-0.00071746,- 0.00022344,-0.00029345,0.00004411,0.00007056,0.00009347,-0.06695667,-0 .09773545,-0.09131684,0.00783561,0.00734466,0.01024364,0.07479535,0.12 478137,-0.00384774,-0.00515845,0.00068965,-0.00464914,-0.00010587,0.00 178423,0.00102191,0.00013647,-0.00035488,0.00011195,-0.00003730,-0.000 09248,0.00043576,0.00016020,-0.00008942,-0.09782027,-0.09544835,-0.171 58436,-0.02526857,-0.00324625,-0.01967412,0.12928169,0.10254997,0.1907 8969,0.00087497,-0.00033775,-0.00598223,0.00177327,-0.00077181,0.00028 046,-0.00000507,0.00071731,0.00011207,-0.00008720,0.00011353,0.0000912 4,-0.00006700,0.00001449,0.00013314,-0.00281287,0.02631126,-0.00214039 ,-0.03690974,0.02495201,0.00221411,-0.00158043,0.00012299,0.00118222,0 .03994526,0.00203275,-0.00062232,-0.00004457,0.00055239,-0.00009649,0. 00006973,-0.00006022,-0.00022418,0.00003719,-0.00011346,-0.00004128,0. 00013351,-0.00005850,0.00011987,-0.00002674,0.00950331,-0.02463868,0.0 0454130,0.03064458,-0.30764168,-0.03628177,-0.00013727,0.00009671,0.00 058271,-0.03763089,0.35260934,-0.00321327,0.00140944,0.00125727,-0.000 86881,0.00015461,-0.00013850,0.00016359,0.00029315,-0.00009237,0.00009 112,-0.00013365,-0.00001177,-0.00003406,0.00009924,-0.00006774,-0.0051 9230,0.01901622,0.00217455,0.00151686,-0.03851601,-0.04372526,0.000723 01,0.00057478,-0.00075419,0.00523101,0.03898533,0.04799978,-0.00589877 ,-0.01166639,-0.00308980,0.01175258,0.00059237,0.00084284,-0.00050691, -0.00004327,0.00043554,-0.00006654,0.00005856,-0.00003440,-0.00088686, 0.00055264,0.00062117,-0.01486542,0.01253755,-0.03061352,-0.03112232,- 0.02239010,-0.06013620,0.00166789,0.00152228,-0.00371478,0.00530298,-0 .00028775,-0.00129427,0.05860548,-0.00180532,-0.00431648,-0.00070483,0 .00400444,-0.00170020,0.00211564,0.00009706,0.00007047,-0.00016072,-0. 00001427,0.00011981,-0.00009924,-0.00055598,-0.00282658,-0.00079349,0. 00382268,0.01238520,0.01169166,-0.01769466,-0.07000514,-0.08225794,0.0 0227924,-0.00090342,-0.00013614,-0.00559314,-0.01513418,-0.02558026,0. 02193848,0.08196708,0.00256657,0.00625441,0.00134574,-0.00631042,0.000 34146,-0.00009253,0.00009525,-0.00009365,-0.00008940,0.00013285,0.0000 2670,-0.00006761,0.00062224,0.00079284,-0.00024431,-0.01152402,-0.0089 3511,-0.02098207,-0.07957027,-0.08442130,-0.26205625,-0.00186481,0.000 87875,0.00070099,-0.00296519,-0.00925772,-0.00614069,0.08018517,0.0916 7019,0.30035984,-0.03051413,-0.06576010,-0.02510527,0.07661775,0.00586 889,0.00345369,-0.00210958,0.00024385,0.00196612,-0.00251903,0.0006261 9,0.00127270,-0.00804913,0.00274332,0.00469774,-0.05263782,0.07667549, -0.03383324,0.10025704,0.00741637,0.00329065,-0.00274253,-0.00021241,0 .00244547,-0.00393932,-0.00345275,0.00162898,-0.01752710,-0.00500260,0 .01524129,0.15091380,-0.03287403,-0.08674558,-0.03427441,0.11744979,-0 .00810329,0.00032667,-0.00315360,0.00054693,0.00246158,-0.00206941,0.0 0048429,0.00101241,-0.01066415,0.00304248,0.00628769,-0.04180084,0.089 00977,-0.03873232,0.12794381,-0.00691859,0.00047138,-0.00331863,-0.000 45897,0.00327611,-0.00898120,-0.00452566,0.00419609,-0.01355869,-0.002 84233,0.00921606,-0.14639686,0.71080438,0.00831543,0.02644918,0.010478 21,-0.02931700,-0.00263913,-0.00118582,0.00101727,-0.00020502,-0.00074 055,0.00103207,-0.00030324,-0.00051376,0.00348195,-0.00125544,-0.00200 322,0.01361820,-0.02802765,0.01383949,-0.03907119,-0.00289955,-0.01278 133,0.00096567,0.00013724,-0.00114886,0.00085462,0.00076788,0.00016611 ,0.01386936,0.00351820,-0.01154834,0.16361173,0.05444567,0.50822147,-0 .05263927,-0.07642380,-0.03375361,0.09987796,-0.00754209,0.00333707,-0 .00273480,0.00021556,0.00243773,-0.00390246,0.00343738,0.00161389,-0.0 1748835,0.00501949,0.01521914,-0.03036045,0.06563653,-0.02503607,0.076 39979,-0.00599795,0.00344280,-0.00210401,-0.00023962,0.00196217,-0.002 51999,-0.00062365,0.00127267,-0.00803325,-0.00272773,0.00468479,-0.115 03129,-0.08601342,0.01239171,0.15147016,0.04200069,0.08906245,0.038779 42,-0.12801843,-0.00672433,-0.00050925,0.00332124,-0.00046422,-0.00327 748,0.00895992,-0.00452903,-0.00418975,0.01357989,-0.00286795,-0.00924 054,0.03280336,-0.08689626,0.03431340,-0.11763339,-0.00793187,-0.00031 250,0.00315781,0.00054257,-0.00246527,0.00207941,0.00048499,-0.0010168 0,0.01068307,0.00303412,-0.00629482,0.08550421,-0.42725030,-0.03264129 ,0.14719928,0.71040085,0.01365013,0.02799290,0.01383050,-0.03899569,0. 00294294,-0.01278859,0.00096451,-0.00013848,-0.00114746,0.00084590,-0. 00076411,0.00016771,0.01385239,-0.00353534,-0.01153929,0.00827268,-0.0 2644956,0.01047252,-0.02930426,0.00268384,-0.00118179,0.00101669,0.000 20338,-0.00074009,0.00103382,0.00030248,-0.00051425,0.00348335,0.00125 135,-0.00200221,0.01244403,0.03259255,-0.08491885,0.16353152,-0.054655 76,0.50829787,0.00300399,0.00921697,0.00339612,-0.01092447,0.00011291, -0.00040111,0.00036001,-0.00008485,-0.00025778,0.00025308,-0.00005094, -0.00011606,0.00105916,-0.00031798,-0.00060724,0.00376919,-0.00935072, 0.00444746,-0.02928801,-0.00106339,-0.00190771,0.00039833,0.00001764,- 0.00044309,-0.00039497,-0.00031741,-0.00002714,-0.00105619,0.00053419, 0.00034744,-0.08715771,0.08443676,-0.10445318,0.00982890,-0.00681464,- 0.00639960,0.10907952,0.00024731,0.00140928,0.00040476,-0.00176971,-0. 00048824,0.00006792,0.00007722,-0.00004427,-0.00000612,0.00014730,-0.0 0001966,-0.00009764,0.00011592,-0.00000133,-0.00005346,0.00067297,-0.0 0139195,0.00068586,-0.00261912,0.00093400,0.00003087,0.00005918,0.0000 0552,-0.00007680,-0.00035918,-0.00014771,0.00000042,0.00024492,0.00024 885,-0.00020387,0.06817888,-0.10236218,0.09367926,0.01672387,-0.031068 05,0.02458648,-0.07766304,0.12945050,-0.00093606,-0.00349490,-0.001199 34,0.00457228,-0.00015001,0.00005815,-0.00017307,0.00005309,0.00002036 ,-0.00013644,0.00006391,0.00005353,-0.00041037,0.00010173,0.00027965,- 0.00138520,0.00325922,-0.00159816,0.00558771,0.00007462,0.00155994,-0. 00016902,-0.00003360,0.00015100,-0.00003430,-0.00007435,-0.00007004,0. 00073996,-0.00015454,0.00012423,-0.10041518,0.09183868,-0.17941556,-0. 00581173,0.01256725,0.00198896,0.11379503,-0.11167149,0.20150092,0.003 42916,0.00842233,0.00312434,-0.01085668,0.00035084,-0.00017865,0.00025 853,-0.00005398,-0.00017488,0.00024240,-0.00005825,-0.00011901,0.00105 344,-0.00026500,-0.00057586,0.00279344,-0.00874168,0.00491958,-0.02107 514,-0.00082871,0.00997630,0.00039538,0.00002121,-0.00026473,-0.000076 11,-0.00015987,0.00023795,0.00052152,0.00013696,-0.00045849,-0.0279570 2,-0.00110221,-0.03730619,0.01254308,-0.01343534,-0.00261271,0.0004171 9,-0.00402513,-0.01492689,0.03783464,0.00021099,0.00138660,0.00054023, -0.00183606,-0.00048238,-0.00008798,0.00009425,-0.00003874,-0.00001413 ,0.00014265,-0.00003273,-0.00008272,0.00013014,-0.00003658,-0.00006791 ,0.00086105,-0.00119821,0.00066137,-0.00246199,0.00096158,0.00038800,0 .00003810,0.00001939,-0.00005186,-0.00034654,-0.00018596,0.00033698,0. 00006512,-0.00005891,-0.00009706,-0.01410841,-0.10244312,-0.11551597,- 0.00452646,-0.03116334,-0.02907113,0.00180923,0.00674353,0.00800785,0. 01959187,0.12978245,-0.00169163,-0.00359786,-0.00142840,0.00414137,-0. 00006138,0.00013492,-0.00007406,0.00000679,0.00016387,-0.00005806,-0.0 0001988,0.00004736,-0.00045776,0.00016361,0.00019842,-0.00135146,0.003 95419,-0.00171370,0.01340954,0.00075940,-0.00686035,-0.00009189,0.0000 0567,0.00013896,0.00018441,0.00030881,-0.00018374,-0.00042528,-0.00009 543,0.00021525,-0.04112241,-0.12522643,-0.24025335,-0.00374598,-0.0046 6257,-0.00018812,-0.00808300,-0.00696642,-0.02409049,0.03894926,0.1348 5962,0.27293550,0.00280239,0.00873576,0.00491825,-0.02106345,0.0008645 2,0.00996603,0.00039518,-0.00002174,-0.00026446,-0.00007578,0.00015976 ,0.00023735,0.00052191,-0.00013789,-0.00045891,0.00341721,-0.00842514, 0.00312304,-0.01085794,-0.00033599,-0.00017714,0.00025850,0.00005355,- 0.00017489,0.00024287,0.00005809,-0.00011912,0.00105369,0.00026354,-0. 00057564,0.01257808,0.01336026,-0.00256551,-0.02795197,0.00103515,-0.0 3719168,0.00336689,0.00034619,-0.00172786,-0.00289225,-0.00049964,0.00 113669,0.03778268,-0.00086652,-0.00120934,-0.00066862,0.00249344,0.000 95541,-0.00040178,-0.00003864,0.00001949,0.00005216,0.00034619,-0.0001 8660,-0.00033697,-0.00006614,-0.00005868,0.00009792,-0.00021375,0.0013 9911,-0.00054467,0.00185185,-0.00048468,0.00008797,-0.00009471,-0.0000 3871,0.00001432,-0.00014319,-0.00003269,0.00008292,-0.00013173,-0.0000 3677,0.00006872,0.00446079,-0.03119081,0.02907035,0.01403725,-0.102510 77,0.11560431,-0.00084636,-0.00306485,-0.00011856,0.00050383,-0.000187 69,-0.00007526,-0.01949328,0.12988687,-0.00135644,-0.00395434,-0.00171 447,0.01340668,-0.00078110,-0.00685507,-0.00009196,-0.00000553,0.00013 898,0.00018362,-0.00030886,-0.00018326,-0.00042582,0.00009626,0.000215 41,-0.00168801,0.00360233,-0.00142927,0.00414563,0.00005583,0.00013421 ,-0.00007410,-0.00000665,0.00016409,-0.00005826,0.00001987,0.00004745, -0.00045829,-0.00016308,0.00019858,-0.00374426,0.00466244,-0.00018314, -0.04099045,0.12532167,-0.24022715,-0.00072133,-0.00064611,0.00071024, 0.00113777,0.00007375,0.00017417,0.03880921,-0.13495036,0.27289579,0.0 0378038,0.00934076,0.00444457,-0.02925812,0.00111183,-0.00190899,0.000 39804,-0.00001817,-0.00044259,-0.00039297,0.00031706,-0.00002657,-0.00 105965,-0.00053114,0.00034903,0.00299001,-0.00921820,0.00339485,-0.010 92403,-0.00009802,-0.00039942,0.00035983,0.00008421,-0.00025772,0.0002 5344,0.00005080,-0.00011615,0.00105947,0.00031679,-0.00060693,0.009818 45,0.00674366,-0.00644534,-0.08735362,-0.08442343,-0.10459148,-0.00271 468,-0.00037787,0.00143137,0.00336836,0.00083559,-0.00071974,0.0004219 3,-0.00179891,-0.00807399,0.10925334,-0.00068060,-0.00140420,-0.000692 24,0.00266397,0.00092633,-0.00002762,-0.00005979,0.00000562,0.00007741 ,0.00035869,-0.00014832,-0.00000056,-0.00024228,0.00025023,0.00020305, -0.00024930,0.00142291,-0.00040960,0.00178522,-0.00049075,-0.00006745, -0.00007781,-0.00004431,0.00000641,-0.00014781,-0.00001959,0.00009786, -0.00011741,-0.00000158,0.00005430,-0.01678437,-0.03104687,-0.02458079 ,-0.06817479,-0.10211909,-0.09354569,0.00038146,-0.00020342,-0.0002686 4,-0.00035707,-0.00306581,0.00064705,0.00403700,0.00674077,0.00698404, 0.07766518,0.12919810,-0.00138944,-0.00325517,-0.00159739,0.00558172,- 0.00008329,0.00155909,-0.00016883,0.00003380,0.00015081,-0.00003362,0. 00007427,-0.00007040,0.00074066,0.00015293,0.00012406,-0.00092989,0.00 349469,-0.00119839,0.00457165,0.00014297,0.00005752,-0.00017309,-0.000 05286,0.00002017,-0.00013681,-0.00006383,0.00005368,-0.00041038,-0.000 10122,0.00027938,-0.00583287,-0.01255506,0.00198719,-0.10055649,-0.091 71483,-0.17951010,0.00143105,0.00026628,-0.00007315,-0.00172741,0.0001 2130,0.00070992,-0.01493496,-0.00798277,-0.02408634,0.11396894,0.11152 254,0.20159420||0.00003354,0.00016805,-0.00003932,-0.00003401,-0.00001 816,-0.00002717,-0.00003602,-0.00000666,0.00000470,0.00001269,-0.00000 378,0.00002803,0.00008774,-0.00000439,-0.00001868,0.00002242,-0.000134 37,-0.00006276,-0.00001371,-0.00000813,-0.00000947,-0.00004619,0.00000 587,0.00000580,0.00002991,-0.00000124,0.00002595,0.00008729,0.00001063 ,-0.00001134,-0.00016209,-0.00000415,0.00006178,-0.00010906,0.00000736 ,0.00003842,0.00000897,-0.00003655,-0.00000716,0.00006722,0.00001843,0 .00000450,0.00005208,-0.00002115,0.00001078,-0.00000077,0.00002824,-0. 00000405|||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 17:50:12 2011.