Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64789/Gau-28940.inp -scrdir=/home/scan-user-1/run/64789/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28941. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64L-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2847583.cx1b/rwf --------------------------------- # opt=(ts,modredundant) freq ram1 --------------------------------- 1/5=1,14=-1,18=120,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,116=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=1,14=-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=1,116=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=1,14=-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; --------------------------- Diels Alder TS opt minimum3 --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.27553 -1.24653 0.71136 C 0.52659 -0.4181 1.43037 C 0.52659 -0.4181 -1.43037 C -0.27553 -1.24653 -0.71136 H -1.06917 -1.82457 1.21247 H -1.06917 -1.82457 -1.21247 H 0.39649 -0.30905 -2.51588 H 0.39649 -0.30905 2.51588 C -0.27553 1.48756 -0.67864 H 0.52563 1.97641 -1.25144 H -1.18442 1.24897 -1.24885 C -0.27553 1.48756 0.67864 H 0.52563 1.97641 1.25144 H -1.18442 1.24897 1.24885 H 1.47826 -0.02934 1.03921 H 1.47826 -0.02934 -1.03921 The following ModRedundant input section has been read: B 2 12 D B 3 9 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(1,4) 1.4227 estimate D2E/DX2 ! ! R3 R(1,5) 1.1023 estimate D2E/DX2 ! ! R4 R(1,12) 2.7343 estimate D2E/DX2 ! ! R5 R(1,14) 2.7097 estimate D2E/DX2 ! ! R6 R(2,8) 1.0987 estimate D2E/DX2 ! ! R7 R(2,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R8 R(2,13) 2.4012 estimate D2E/DX2 ! ! R9 R(2,14) 2.3958 estimate D2E/DX2 ! ! R10 R(2,15) 1.0999 estimate D2E/DX2 ! ! R11 R(3,4) 1.3589 estimate D2E/DX2 ! ! R12 R(3,7) 1.0987 estimate D2E/DX2 ! ! R13 R(3,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R14 R(3,10) 2.4012 estimate D2E/DX2 ! ! R15 R(3,11) 2.3958 estimate D2E/DX2 ! ! R16 R(3,16) 1.0999 estimate D2E/DX2 ! ! R17 R(4,6) 1.1023 estimate D2E/DX2 ! ! R18 R(4,9) 2.7343 estimate D2E/DX2 ! ! R19 R(4,11) 2.7097 estimate D2E/DX2 ! ! R20 R(7,9) 2.6561 estimate D2E/DX2 ! ! R21 R(8,12) 2.6561 estimate D2E/DX2 ! ! R22 R(9,10) 1.0995 estimate D2E/DX2 ! ! R23 R(9,11) 1.0992 estimate D2E/DX2 ! ! R24 R(9,12) 1.3573 estimate D2E/DX2 ! ! R25 R(9,16) 2.3466 estimate D2E/DX2 ! ! R26 R(12,13) 1.0995 estimate D2E/DX2 ! ! R27 R(12,14) 1.0992 estimate D2E/DX2 ! ! R28 R(12,15) 2.3466 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.9446 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.2733 estimate D2E/DX2 ! ! A3 A(4,1,5) 117.0389 estimate D2E/DX2 ! ! A4 A(4,1,12) 89.3142 estimate D2E/DX2 ! ! A5 A(4,1,14) 101.4408 estimate D2E/DX2 ! ! A6 A(5,1,12) 121.9912 estimate D2E/DX2 ! ! A7 A(5,1,14) 98.7004 estimate D2E/DX2 ! ! A8 A(1,2,8) 120.888 estimate D2E/DX2 ! ! A9 A(1,2,13) 124.6296 estimate D2E/DX2 ! ! A10 A(1,2,15) 122.5483 estimate D2E/DX2 ! ! A11 A(8,2,13) 88.5445 estimate D2E/DX2 ! ! A12 A(8,2,14) 85.482 estimate D2E/DX2 ! ! A13 A(8,2,15) 114.7543 estimate D2E/DX2 ! ! A14 A(13,2,14) 45.5858 estimate D2E/DX2 ! ! A15 A(13,2,15) 67.752 estimate D2E/DX2 ! ! A16 A(14,2,15) 110.1843 estimate D2E/DX2 ! ! A17 A(4,3,7) 120.888 estimate D2E/DX2 ! ! A18 A(4,3,10) 124.6296 estimate D2E/DX2 ! ! A19 A(4,3,16) 122.5483 estimate D2E/DX2 ! ! A20 A(7,3,10) 88.5445 estimate D2E/DX2 ! ! A21 A(7,3,11) 85.482 estimate D2E/DX2 ! ! A22 A(7,3,16) 114.7543 estimate D2E/DX2 ! ! A23 A(10,3,11) 45.5858 estimate D2E/DX2 ! ! A24 A(10,3,16) 67.752 estimate D2E/DX2 ! ! A25 A(11,3,16) 110.1843 estimate D2E/DX2 ! ! A26 A(1,4,3) 121.9446 estimate D2E/DX2 ! ! A27 A(1,4,6) 117.0389 estimate D2E/DX2 ! ! A28 A(1,4,9) 89.3142 estimate D2E/DX2 ! ! A29 A(1,4,11) 101.4408 estimate D2E/DX2 ! ! A30 A(3,4,6) 120.2733 estimate D2E/DX2 ! ! A31 A(6,4,9) 121.9912 estimate D2E/DX2 ! ! A32 A(6,4,11) 98.7004 estimate D2E/DX2 ! ! A33 A(3,9,12) 109.9803 estimate D2E/DX2 ! ! A34 A(4,9,7) 46.7929 estimate D2E/DX2 ! ! A35 A(4,9,10) 115.9978 estimate D2E/DX2 ! ! A36 A(4,9,12) 90.6858 estimate D2E/DX2 ! ! A37 A(4,9,16) 49.5936 estimate D2E/DX2 ! ! A38 A(7,9,10) 75.8788 estimate D2E/DX2 ! ! A39 A(7,9,11) 72.7556 estimate D2E/DX2 ! ! A40 A(7,9,12) 133.7655 estimate D2E/DX2 ! ! A41 A(7,9,16) 42.8943 estimate D2E/DX2 ! ! A42 A(10,9,11) 115.3893 estimate D2E/DX2 ! ! A43 A(10,9,12) 121.3965 estimate D2E/DX2 ! ! A44 A(10,9,16) 70.2928 estimate D2E/DX2 ! ! A45 A(11,9,12) 121.25 estimate D2E/DX2 ! ! A46 A(11,9,16) 113.4509 estimate D2E/DX2 ! ! A47 A(12,9,16) 98.8388 estimate D2E/DX2 ! ! A48 A(1,12,8) 46.7929 estimate D2E/DX2 ! ! A49 A(1,12,9) 90.6858 estimate D2E/DX2 ! ! A50 A(1,12,13) 115.9978 estimate D2E/DX2 ! ! A51 A(1,12,15) 49.5936 estimate D2E/DX2 ! ! A52 A(2,12,9) 109.9803 estimate D2E/DX2 ! ! A53 A(8,12,9) 133.7655 estimate D2E/DX2 ! ! A54 A(8,12,13) 75.8788 estimate D2E/DX2 ! ! A55 A(8,12,14) 72.7556 estimate D2E/DX2 ! ! A56 A(8,12,15) 42.8943 estimate D2E/DX2 ! ! A57 A(9,12,13) 121.3965 estimate D2E/DX2 ! ! A58 A(9,12,14) 121.25 estimate D2E/DX2 ! ! A59 A(9,12,15) 98.8388 estimate D2E/DX2 ! ! A60 A(13,12,14) 115.3893 estimate D2E/DX2 ! ! A61 A(13,12,15) 70.2928 estimate D2E/DX2 ! ! A62 A(14,12,15) 113.4509 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 169.6548 estimate D2E/DX2 ! ! D2 D(4,1,2,13) 57.497 estimate D2E/DX2 ! ! D3 D(4,1,2,15) -26.4715 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -0.1756 estimate D2E/DX2 ! ! D5 D(5,1,2,13) -112.3335 estimate D2E/DX2 ! ! D6 D(5,1,2,15) 163.6981 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -170.1426 estimate D2E/DX2 ! ! D9 D(2,1,4,9) -44.0753 estimate D2E/DX2 ! ! D10 D(2,1,4,11) -64.0874 estimate D2E/DX2 ! ! D11 D(5,1,4,3) 170.1426 estimate D2E/DX2 ! ! D12 D(5,1,4,6) 0.0 estimate D2E/DX2 ! ! D13 D(5,1,4,9) 126.0673 estimate D2E/DX2 ! ! D14 D(5,1,4,11) 106.0552 estimate D2E/DX2 ! ! D15 D(12,1,4,3) 44.0753 estimate D2E/DX2 ! ! D16 D(12,1,4,6) -126.0673 estimate D2E/DX2 ! ! D17 D(12,1,4,9) 0.0 estimate D2E/DX2 ! ! D18 D(12,1,4,11) -20.0121 estimate D2E/DX2 ! ! D19 D(14,1,4,3) 64.0874 estimate D2E/DX2 ! ! D20 D(14,1,4,6) -106.0552 estimate D2E/DX2 ! ! D21 D(14,1,4,9) 20.0121 estimate D2E/DX2 ! ! D22 D(14,1,4,11) 0.0 estimate D2E/DX2 ! ! D23 D(4,1,12,8) -159.6887 estimate D2E/DX2 ! ! D24 D(4,1,12,9) 0.0 estimate D2E/DX2 ! ! D25 D(4,1,12,13) -125.8373 estimate D2E/DX2 ! ! D26 D(4,1,12,15) -101.0469 estimate D2E/DX2 ! ! D27 D(5,1,12,8) 78.4032 estimate D2E/DX2 ! ! D28 D(5,1,12,9) -121.9082 estimate D2E/DX2 ! ! D29 D(5,1,12,13) 112.2545 estimate D2E/DX2 ! ! D30 D(5,1,12,15) 137.0449 estimate D2E/DX2 ! ! D31 D(12,2,14,1) 111.185 estimate D2E/DX2 ! ! D32 D(7,3,4,1) -169.6548 estimate D2E/DX2 ! ! D33 D(7,3,4,6) 0.1756 estimate D2E/DX2 ! ! D34 D(10,3,4,1) -57.497 estimate D2E/DX2 ! ! D35 D(10,3,4,6) 112.3335 estimate D2E/DX2 ! ! D36 D(16,3,4,1) 26.4715 estimate D2E/DX2 ! ! D37 D(16,3,4,6) -163.6981 estimate D2E/DX2 ! ! D38 D(1,4,9,7) 159.6887 estimate D2E/DX2 ! ! D39 D(1,4,9,10) 125.8373 estimate D2E/DX2 ! ! D40 D(1,4,9,12) 0.0 estimate D2E/DX2 ! ! D41 D(1,4,9,16) 101.0469 estimate D2E/DX2 ! ! D42 D(6,4,9,7) -78.4032 estimate D2E/DX2 ! ! D43 D(6,4,9,10) -112.2545 estimate D2E/DX2 ! ! D44 D(6,4,9,12) 121.9082 estimate D2E/DX2 ! ! D45 D(6,4,9,16) -137.0449 estimate D2E/DX2 ! ! D46 D(9,4,11,3) 60.3121 estimate D2E/DX2 ! ! D47 D(3,9,12,1) -22.827 estimate D2E/DX2 ! ! D48 D(3,9,12,2) 0.0 estimate D2E/DX2 ! ! D49 D(3,9,12,8) -2.3186 estimate D2E/DX2 ! ! D50 D(3,9,12,13) 98.5635 estimate D2E/DX2 ! ! D51 D(3,9,12,14) -98.1186 estimate D2E/DX2 ! ! D52 D(3,9,12,15) 26.3155 estimate D2E/DX2 ! ! D53 D(4,9,12,1) 0.0 estimate D2E/DX2 ! ! D54 D(4,9,12,2) 22.827 estimate D2E/DX2 ! ! D55 D(4,9,12,8) 20.5084 estimate D2E/DX2 ! ! D56 D(4,9,12,13) 121.3905 estimate D2E/DX2 ! ! D57 D(4,9,12,14) -75.2916 estimate D2E/DX2 ! ! D58 D(4,9,12,15) 49.1425 estimate D2E/DX2 ! ! D59 D(7,9,12,1) -20.5084 estimate D2E/DX2 ! ! D60 D(7,9,12,2) 2.3186 estimate D2E/DX2 ! ! D61 D(7,9,12,8) 0.0 estimate D2E/DX2 ! ! D62 D(7,9,12,13) 100.8821 estimate D2E/DX2 ! ! D63 D(7,9,12,14) -95.8 estimate D2E/DX2 ! ! D64 D(7,9,12,15) 28.6341 estimate D2E/DX2 ! ! D65 D(10,9,12,1) -121.3905 estimate D2E/DX2 ! ! D66 D(10,9,12,2) -98.5635 estimate D2E/DX2 ! ! D67 D(10,9,12,8) -100.8821 estimate D2E/DX2 ! ! D68 D(10,9,12,13) 0.0 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 163.3179 estimate D2E/DX2 ! ! D70 D(10,9,12,15) -72.248 estimate D2E/DX2 ! ! D71 D(11,9,12,1) 75.2916 estimate D2E/DX2 ! ! D72 D(11,9,12,2) 98.1186 estimate D2E/DX2 ! ! D73 D(11,9,12,8) 95.8 estimate D2E/DX2 ! ! D74 D(11,9,12,13) -163.3179 estimate D2E/DX2 ! ! D75 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D76 D(11,9,12,15) 124.4341 estimate D2E/DX2 ! ! D77 D(16,9,12,1) -49.1425 estimate D2E/DX2 ! ! D78 D(16,9,12,2) -26.3155 estimate D2E/DX2 ! ! D79 D(16,9,12,8) -28.6341 estimate D2E/DX2 ! ! D80 D(16,9,12,13) 72.248 estimate D2E/DX2 ! ! D81 D(16,9,12,14) -124.4341 estimate D2E/DX2 ! ! D82 D(16,9,12,15) 0.0 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 -0.275529 -1.246535 0.711365 2 6 0 0.526591 -0.418096 1.430372 3 6 0 0.526591 -0.418096 -1.430372 4 6 0 -0.275529 -1.246535 -0.711365 5 1 0 -1.069165 -1.824571 1.212472 6 1 0 -1.069165 -1.824571 -1.212472 7 1 0 0.396495 -0.309046 -2.515885 8 1 0 0.396495 -0.309046 2.515885 9 6 0 -0.275529 1.487560 -0.678636 10 1 0 0.525634 1.976409 -1.251437 11 1 0 -1.184419 1.248975 -1.248850 12 6 0 -0.275529 1.487560 0.678636 13 1 0 0.525634 1.976409 1.251437 14 1 0 -1.184419 1.248975 1.248850 15 1 0 1.478256 -0.029341 1.039211 16 1 0 1.478256 -0.029341 -1.039211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358926 0.000000 3 C 2.432435 2.860743 0.000000 4 C 1.422729 2.432435 1.358926 0.000000 5 H 1.102312 2.138245 3.392526 2.159891 0.000000 6 H 2.159891 3.392526 2.138245 1.102312 2.424943 7 H 3.427191 3.949906 1.098706 2.141680 4.283178 8 H 2.141680 1.098706 3.949906 3.427191 2.478682 9 C 3.067144 2.953445 2.200006 2.734291 3.895685 10 H 3.857696 3.595240 2.401182 3.364656 4.802258 11 H 3.300923 3.589556 2.395753 2.709712 3.939298 12 C 2.734291 2.200006 2.953445 3.067144 3.447470 13 H 3.364656 2.401182 3.595240 3.857696 4.122178 14 H 2.709712 2.395753 3.589556 3.300923 3.075921 15 H 2.159816 1.099910 2.675002 2.760768 3.121254 16 H 2.760768 2.675002 1.099910 2.159816 3.844773 6 7 8 9 10 6 H 0.000000 7 H 2.478682 0.000000 8 H 4.283178 5.031769 0.000000 9 C 3.447470 2.656105 3.726174 0.000000 10 H 4.122178 2.615112 4.408253 1.099517 0.000000 11 H 3.075921 2.555796 4.370348 1.099158 1.858346 12 C 3.895685 3.726174 2.656105 1.357272 2.146163 13 H 4.802258 4.408253 2.615112 2.146163 2.502873 14 H 3.939298 4.370348 2.555796 2.144343 3.115265 15 H 3.844773 3.726547 1.851757 2.885784 3.190234 16 H 3.121254 1.851757 3.726547 2.346650 2.230597 11 12 13 14 15 11 H 0.000000 12 C 2.144343 0.000000 13 H 3.115265 1.099517 0.000000 14 H 2.497700 1.099158 1.858346 0.000000 15 H 3.736195 2.346650 2.230597 2.961060 0.000000 16 H 2.961060 2.885784 3.190234 3.736195 2.078423 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275529 -1.246535 0.711365 2 6 0 0.526591 -0.418096 1.430372 3 6 0 0.526591 -0.418096 -1.430372 4 6 0 -0.275529 -1.246535 -0.711365 5 1 0 -1.069165 -1.824571 1.212472 6 1 0 -1.069165 -1.824571 -1.212472 7 1 0 0.396495 -0.309046 -2.515885 8 1 0 0.396495 -0.309046 2.515885 9 6 0 -0.275529 1.487560 -0.678636 10 1 0 0.525634 1.976409 -1.251437 11 1 0 -1.184419 1.248975 -1.248850 12 6 0 -0.275529 1.487560 0.678636 13 1 0 0.525634 1.976409 1.251437 14 1 0 -1.184419 1.248975 1.248850 15 1 0 1.478256 -0.029341 1.039211 16 1 0 1.478256 -0.029341 -1.039211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3187889 3.7949294 2.4163079 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 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 141.9668433069 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 17 17 NBsUse= 34 1.00D-04 NBFU= 17 17 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=883512. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=8.54D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.107454270761 A.U. after 13 cycles Convg = 0.7543D-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 -- -1.36486 -1.17898 -1.11588 -0.88813 -0.80710 Alpha occ. eigenvalues -- -0.68735 -0.62037 -0.58477 -0.53733 -0.51324 Alpha occ. eigenvalues -- -0.50278 -0.46189 -0.45516 -0.43832 -0.42435 Alpha occ. eigenvalues -- -0.33278 -0.32737 Alpha virt. eigenvalues -- 0.02105 0.04183 0.10184 0.15066 0.15447 Alpha virt. eigenvalues -- 0.15578 0.16172 0.16757 0.16922 0.18907 Alpha virt. eigenvalues -- 0.19079 0.19142 0.20779 0.20783 0.21364 Alpha virt. eigenvalues -- 0.21646 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160068 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176945 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176945 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160068 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878460 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878460 7 H 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.894313 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.894313 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.221354 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.893169 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.888874 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221354 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.893169 0.000000 0.000000 0.000000 14 H 0.000000 0.888874 0.000000 0.000000 15 H 0.000000 0.000000 0.886818 0.000000 16 H 0.000000 0.000000 0.000000 0.886818 Mulliken atomic charges: 1 1 C -0.160068 2 C -0.176945 3 C -0.176945 4 C -0.160068 5 H 0.121540 6 H 0.121540 7 H 0.105687 8 H 0.105687 9 C -0.221354 10 H 0.106831 11 H 0.111126 12 C -0.221354 13 H 0.106831 14 H 0.111126 15 H 0.113182 16 H 0.113182 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038528 2 C 0.041925 3 C 0.041925 4 C -0.038528 9 C -0.003397 12 C -0.003397 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1361 Y= 0.3911 Z= 0.0000 Tot= 0.4141 N-N= 1.419668433069D+02 E-N=-2.398379540140D+02 KE=-2.139952370037D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019236 -0.000023476 -0.000094041 2 6 0.007812348 -0.018679386 0.007347687 3 6 0.007812348 -0.018679386 -0.007347687 4 6 0.000019236 -0.000023476 0.000094041 5 1 0.000008262 0.000018350 0.000036095 6 1 0.000008262 0.000018350 -0.000036095 7 1 0.000027593 0.000096432 0.000026242 8 1 0.000027593 0.000096432 -0.000026242 9 6 -0.007961282 0.018577477 0.007448760 10 1 0.000041477 -0.000032471 0.000013538 11 1 0.000016385 0.000064613 -0.000062392 12 6 -0.007961282 0.018577477 -0.007448760 13 1 0.000041477 -0.000032471 -0.000013538 14 1 0.000016385 0.000064613 0.000062392 15 1 0.000035982 -0.000021539 -0.000001095 16 1 0.000035982 -0.000021539 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.018679386 RMS 0.006218135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005745368 RMS 0.001196269 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011275 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 -0.275477 -1.246618 0.711503 2 6 0 0.526709 -0.418481 1.430638 3 6 0 0.526579 -0.418018 -1.430380 4 6 0 -0.275516 -1.246487 -0.711311 5 1 0 -1.069137 -1.824632 1.212598 6 1 0 -1.069177 -1.824497 -1.212408 7 1 0 0.396460 -0.308974 -2.515902 8 1 0 0.396533 -0.309173 2.515918 9 6 0 -0.275555 1.487686 -0.678739 10 1 0 0.525613 1.976506 -1.251546 11 1 0 -1.184412 1.249069 -1.248911 12 6 0 -0.275590 1.487720 0.678449 13 1 0 0.525490 1.976382 1.251317 14 1 0 -1.184364 1.249009 1.248647 15 1 0 1.478263 -0.029532 1.039385 16 1 0 1.478248 -0.029252 -1.039259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358848 0.000000 3 C 2.432598 2.861018 0.000000 4 C 1.422814 2.432509 1.358961 0.000000 5 H 1.102312 2.138113 3.392669 2.159980 0.000000 6 H 2.159939 3.392554 2.138254 1.102312 2.425006 7 H 3.427363 3.950206 1.098717 2.141736 4.283329 8 H 2.141568 1.098511 3.949940 3.427128 2.478597 9 C 3.067441 2.954076 2.200021 2.734367 3.895944 10 H 3.857957 3.595841 2.401193 3.364720 4.802487 11 H 3.301187 3.590075 2.395747 2.709779 3.939537 12 C 2.734538 2.200698 2.953383 3.067135 3.447711 13 H 3.364622 2.401567 3.595088 3.857512 4.122141 14 H 2.709752 2.396125 3.589359 3.300749 3.076011 15 H 2.159724 1.099915 2.675138 2.760734 3.121158 16 H 2.760923 2.675316 1.099904 2.159837 3.844921 6 7 8 9 10 6 H 0.000000 7 H 2.478709 0.000000 8 H 4.283097 5.031820 0.000000 9 C 3.447491 2.656080 3.726424 0.000000 10 H 4.122197 2.615089 4.408489 1.099510 0.000000 11 H 3.075941 2.555763 4.370519 1.099116 1.858322 12 C 3.895626 3.726075 2.656476 1.357187 2.146094 13 H 4.802040 4.408111 2.615264 2.146069 2.502863 14 H 3.939099 4.370143 2.556001 2.144229 3.115163 15 H 3.844726 3.726721 1.851617 2.886135 3.190626 16 H 3.121259 1.851751 3.726626 2.346679 2.230615 11 12 13 14 15 11 H 0.000000 12 C 2.144208 0.000000 13 H 3.115107 1.099407 0.000000 14 H 2.497558 1.099082 1.858138 0.000000 15 H 3.736436 2.346982 2.230781 2.961087 0.000000 16 H 2.961050 2.885770 3.190150 3.736037 2.078644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.243928 0.708594 0.294420 2 6 0 0.429734 1.429656 -0.520212 3 6 0 0.422648 -1.431353 -0.520234 4 6 0 1.240504 -0.714216 0.294384 5 1 0 1.810982 1.208337 1.096791 6 1 0 1.805234 -1.216662 1.096706 7 1 0 0.309129 -2.516622 -0.391842 8 1 0 0.320974 2.515184 -0.391656 9 6 0 -1.493272 -0.675315 0.252908 10 1 0 -1.971194 -1.246977 -0.555620 11 1 0 -1.269803 -1.246052 1.165255 12 6 0 -1.490166 0.681869 0.253011 13 1 0 -1.965280 1.255880 -0.555367 14 1 0 -1.263962 1.251499 1.165334 15 1 0 0.054375 1.039319 -1.477582 16 1 0 0.049284 -1.039318 -1.477677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3184010 3.7944714 2.4160137 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 141.9642655136 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=883512. SCF Done: E(RAM1) = 0.107425612268 A.U. after 17 cycles Convg = 0.2441D-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 0.000007653 -0.000034129 -0.000134658 2 6 0.007841354 -0.018641454 0.007220364 3 6 0.007778936 -0.018784760 -0.007307605 4 6 0.000070550 0.000026168 0.000072703 5 1 -0.000001333 0.000013756 0.000023821 6 1 0.000007420 0.000021458 -0.000032330 7 1 0.000023564 0.000094499 0.000036283 8 1 0.000016552 0.000093331 0.000100144 9 6 -0.007962170 0.018623435 0.007445129 10 1 0.000048622 -0.000036059 0.000006475 11 1 -0.000004591 0.000052373 -0.000086213 12 6 -0.007969350 0.018571205 -0.007459243 13 1 0.000103477 -0.000012271 0.000020225 14 1 -0.000024298 0.000038606 0.000089174 15 1 0.000031148 -0.000012110 -0.000001767 16 1 0.000032465 -0.000014048 0.000007497 ------------------------------------------------------------------- Cartesian Forces: Max 0.018784760 RMS 0.006221106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005718313 RMS 0.001194770 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011229 RMS(Int)= 0.00032812 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275517 -1.246487 0.711309 2 6 0 0.526578 -0.418018 1.430379 3 6 0 0.526713 -0.418478 -1.430630 4 6 0 -0.275479 -1.246619 -0.711505 5 1 0 -1.069179 -1.824496 1.212405 6 1 0 -1.069137 -1.824633 -1.212602 7 1 0 0.396536 -0.309173 -2.515914 8 1 0 0.396460 -0.308973 2.515900 9 6 0 -0.275586 1.487720 -0.678453 10 1 0 0.525493 1.976383 -1.251322 11 1 0 -1.184379 1.249006 -1.248630 12 6 0 -0.275553 1.487687 0.678735 13 1 0 0.525615 1.976506 1.251543 14 1 0 -1.184411 1.249070 1.248908 15 1 0 1.478248 -0.029253 1.039257 16 1 0 1.478265 -0.029531 -1.039379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358962 0.000000 3 C 2.432504 2.861009 0.000000 4 C 1.422814 2.432600 1.358849 0.000000 5 H 1.102312 2.138255 3.392551 2.159939 0.000000 6 H 2.159981 3.392672 2.138118 1.102312 2.425008 7 H 3.427124 3.949935 1.098515 2.141565 4.283094 8 H 2.141737 1.098717 3.950197 3.427364 2.478711 9 C 3.067136 2.953384 2.200692 2.734540 3.895627 10 H 3.857515 3.595090 2.401564 3.364625 4.802042 11 H 3.300739 3.589350 2.396135 2.709751 3.939084 12 C 2.734368 2.200021 2.954068 3.067441 3.447492 13 H 3.364721 2.401193 3.595831 3.857958 4.122198 14 H 2.709780 2.395746 3.590068 3.301189 3.075942 15 H 2.159838 1.099904 2.675305 2.760925 3.121260 16 H 2.760732 2.675132 1.099913 2.159728 3.844725 6 7 8 9 10 6 H 0.000000 7 H 2.478597 0.000000 8 H 4.283332 5.031815 0.000000 9 C 3.447713 2.656471 3.726076 0.000000 10 H 4.122143 2.615261 4.408113 1.099408 0.000000 11 H 3.076010 2.556018 4.370130 1.099087 1.858157 12 C 3.895946 3.726418 2.656080 1.357187 2.146070 13 H 4.802489 4.408483 2.615090 2.146093 2.502864 14 H 3.939540 4.370516 2.555762 2.144210 3.115109 15 H 3.844923 3.726620 1.851752 2.885770 3.190152 16 H 3.121163 1.851619 3.726715 2.346980 2.230781 11 12 13 14 15 11 H 0.000000 12 C 2.144218 0.000000 13 H 3.115157 1.099510 0.000000 14 H 2.497539 1.099117 1.858321 0.000000 15 H 3.736035 2.346679 2.230615 2.961050 0.000000 16 H 2.961101 2.886129 3.190618 3.736432 2.078636 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 1.240511 0.714203 0.294384 2 6 0 0.422662 1.431348 -0.520234 3 6 0 0.429717 -1.429652 -0.520216 4 6 0 1.243924 -0.708607 0.294421 5 1 0 1.805247 1.216644 1.096705 6 1 0 1.810974 -1.208357 1.096790 7 1 0 0.320950 -2.515183 -0.391658 8 1 0 0.309152 2.516617 -0.391842 9 6 0 -1.490172 -0.681858 0.253011 10 1 0 -1.965293 -1.255865 -0.555366 11 1 0 -1.263970 -1.251469 1.165353 12 6 0 -1.493265 0.675326 0.252908 13 1 0 -1.971183 1.246992 -0.555619 14 1 0 -1.269791 1.246063 1.165255 15 1 0 0.049293 1.039316 -1.477677 16 1 0 0.054362 -1.039314 -1.477584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3184113 3.7944681 2.4160179 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 141.9642828155 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=883512. SCF Done: E(RAM1) = 0.107425849115 A.U. after 10 cycles Convg = 0.9871D-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 0.000070312 0.000026034 -0.000072197 2 6 0.007778545 -0.018784651 0.007306639 3 6 0.007838185 -0.018642442 -0.007224558 4 6 0.000009321 -0.000032900 0.000136018 5 1 0.000007457 0.000021500 0.000032490 6 1 -0.000000906 0.000014115 -0.000023915 7 1 0.000017265 0.000093541 -0.000098021 8 1 0.000023488 0.000094437 -0.000036174 9 6 -0.007973056 0.018569747 0.007458534 10 1 0.000102012 -0.000012737 -0.000020477 11 1 -0.000020337 0.000039732 -0.000089650 12 6 -0.007961108 0.018623349 -0.007443283 13 1 0.000048699 -0.000036024 -0.000006294 14 1 -0.000004238 0.000052564 0.000085744 15 1 0.000032213 -0.000014261 -0.000007286 16 1 0.000032146 -0.000012002 0.000002432 ------------------------------------------------------------------- Cartesian Forces: Max 0.018784651 RMS 0.006221055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005757060 RMS 0.001194853 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 --- -0.00780 0.01222 0.02170 0.02642 0.02693 Eigenvalues --- 0.03028 0.03163 0.03811 0.03953 0.04669 Eigenvalues --- 0.04745 0.04939 0.05433 0.05645 0.05666 Eigenvalues --- 0.05966 0.06432 0.06469 0.07621 0.08626 Eigenvalues --- 0.09123 0.10681 0.10905 0.12361 0.12685 Eigenvalues --- 0.13324 0.13382 0.15673 0.25350 0.25619 Eigenvalues --- 0.27995 0.28174 0.28565 0.28929 0.29481 Eigenvalues --- 0.30102 0.33428 0.33430 0.36839 0.38881 Eigenvalues --- 0.41610 0.50213 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 R8 1 0.34556 0.34490 0.23988 0.23964 0.20575 R14 R15 R9 D3 D36 1 0.20363 0.18364 0.18017 0.17452 -0.17377 RFO step: Lambda0=1.144025833D-02 Lambda=-3.55644341D-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)= 0.01166932 RMS(Int)= 0.00033869 Iteration 2 RMS(Cart)= 0.00021502 RMS(Int)= 0.00022000 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56800 -0.00035 0.00000 0.01983 0.01991 2.58791 R2 2.68857 0.00134 0.00000 -0.00896 -0.00891 2.67966 R3 2.08307 0.00000 0.00000 -0.00026 -0.00026 2.08280 R4 5.16706 0.00263 0.00000 -0.05428 -0.05418 5.11288 R5 5.12061 0.00090 0.00000 0.00019 0.00024 5.12086 R6 2.07625 -0.00150 0.00000 -0.00019 -0.00021 2.07604 R7 4.15741 0.00575 0.00000 -0.12261 -0.12275 4.03466 R8 4.53758 0.00323 0.00000 -0.07090 -0.07085 4.46673 R9 4.52732 0.00295 0.00000 -0.05932 -0.05938 4.46794 R10 2.07853 0.00002 0.00000 -0.00048 -0.00030 2.07823 R11 2.56800 -0.00034 0.00000 0.01958 0.01966 2.58766 R12 2.07625 -0.00146 0.00000 -0.00025 -0.00028 2.07597 R13 4.15741 0.00570 0.00000 -0.12306 -0.12318 4.03423 R14 4.53758 0.00320 0.00000 -0.07044 -0.07036 4.46721 R15 4.52732 0.00305 0.00000 -0.06083 -0.06091 4.46641 R16 2.07853 -0.00001 0.00000 -0.00039 -0.00019 2.07833 R17 2.08307 0.00000 0.00000 -0.00019 -0.00019 2.08288 R18 5.16706 0.00264 0.00000 -0.05496 -0.05485 5.11221 R19 5.12061 0.00089 0.00000 -0.00030 -0.00028 5.12034 R20 5.01931 0.00274 0.00000 -0.09302 -0.09298 4.92633 R21 5.01931 0.00278 0.00000 -0.09231 -0.09229 4.92702 R22 2.07779 -0.00093 0.00000 -0.00058 -0.00060 2.07718 R23 2.07711 -0.00091 0.00000 -0.00334 -0.00337 2.07374 R24 2.56487 -0.00148 0.00000 0.01467 0.01462 2.57950 R25 4.43453 0.00294 0.00000 -0.04272 -0.04291 4.39162 R26 2.07779 -0.00093 0.00000 -0.00088 -0.00090 2.07689 R27 2.07711 -0.00095 0.00000 -0.00334 -0.00334 2.07377 R28 4.43453 0.00296 0.00000 -0.04314 -0.04332 4.39120 A1 2.12834 0.00078 0.00000 -0.00976 -0.01006 2.11828 A2 2.09917 -0.00062 0.00000 -0.00387 -0.00370 2.09546 A3 2.04271 -0.00007 0.00000 0.01073 0.01071 2.05343 A4 1.55883 -0.00027 0.00000 0.00183 0.00185 1.56067 A5 1.77048 -0.00039 0.00000 -0.00029 -0.00047 1.77001 A6 2.12915 -0.00030 0.00000 0.00522 0.00492 2.13407 A7 1.72265 0.00003 0.00000 0.00347 0.00342 1.72606 A8 2.10989 0.00101 0.00000 -0.01251 -0.01302 2.09688 A9 2.17520 -0.00167 0.00000 0.02770 0.02771 2.20290 A10 2.13887 -0.00025 0.00000 0.00123 0.00020 2.13907 A11 1.54539 -0.00070 0.00000 0.01042 0.01052 1.55592 A12 1.49194 -0.00042 0.00000 0.00304 0.00310 1.49505 A13 2.00284 0.00005 0.00000 -0.00600 -0.00687 1.99597 A14 0.79562 -0.00103 0.00000 0.01223 0.01220 0.80782 A15 1.18250 -0.00059 0.00000 0.02281 0.02275 1.20525 A16 1.92308 -0.00167 0.00000 0.03920 0.03915 1.96223 A17 2.10989 0.00096 0.00000 -0.01248 -0.01299 2.09690 A18 2.17520 -0.00164 0.00000 0.02764 0.02763 2.20283 A19 2.13887 -0.00021 0.00000 0.00117 0.00012 2.13899 A20 1.54539 -0.00071 0.00000 0.01047 0.01058 1.55597 A21 1.49194 -0.00040 0.00000 0.00234 0.00240 1.49434 A22 2.00284 0.00006 0.00000 -0.00597 -0.00687 1.99597 A23 0.79562 -0.00100 0.00000 0.01218 0.01214 0.80776 A24 1.18250 -0.00058 0.00000 0.02300 0.02294 1.20544 A25 1.92308 -0.00164 0.00000 0.03963 0.03957 1.96265 A26 2.12834 0.00074 0.00000 -0.00946 -0.00973 2.11860 A27 2.04271 -0.00005 0.00000 0.01074 0.01071 2.05343 A28 1.55883 -0.00027 0.00000 0.00249 0.00250 1.56133 A29 1.77048 -0.00042 0.00000 0.00091 0.00075 1.77122 A30 2.09917 -0.00059 0.00000 -0.00409 -0.00393 2.09524 A31 2.12915 -0.00030 0.00000 0.00500 0.00469 2.13384 A32 1.72265 0.00003 0.00000 0.00320 0.00314 1.72578 A33 1.91952 0.00023 0.00000 0.00503 0.00499 1.92451 A34 0.81669 -0.00055 0.00000 0.01302 0.01304 0.82974 A35 2.02454 -0.00107 0.00000 0.02902 0.02911 2.05366 A36 1.58277 0.00026 0.00000 -0.00224 -0.00225 1.58052 A37 0.86557 -0.00066 0.00000 0.01424 0.01418 0.87976 A38 1.32433 -0.00067 0.00000 0.02002 0.02012 1.34446 A39 1.26983 -0.00045 0.00000 0.01684 0.01686 1.28669 A40 2.33465 -0.00023 0.00000 0.01182 0.01187 2.34652 A41 0.74865 -0.00074 0.00000 0.01133 0.01123 0.75988 A42 2.01392 -0.00018 0.00000 0.00303 0.00217 2.01610 A43 2.11877 0.00059 0.00000 -0.01276 -0.01300 2.10577 A44 1.22684 -0.00040 0.00000 0.01111 0.01118 1.23802 A45 2.11621 -0.00004 0.00000 -0.00430 -0.00473 2.11148 A46 1.98009 -0.00124 0.00000 0.03162 0.03153 2.01162 A47 1.72506 0.00044 0.00000 0.00373 0.00385 1.72891 A48 0.81669 -0.00055 0.00000 0.01296 0.01298 0.82967 A49 1.58277 0.00027 0.00000 -0.00208 -0.00210 1.58067 A50 2.02454 -0.00108 0.00000 0.02862 0.02872 2.05326 A51 0.86557 -0.00067 0.00000 0.01423 0.01418 0.87975 A52 1.91952 0.00025 0.00000 0.00503 0.00499 1.92451 A53 2.33465 -0.00023 0.00000 0.01178 0.01183 2.34648 A54 1.32433 -0.00067 0.00000 0.01949 0.01959 1.34393 A55 1.26983 -0.00054 0.00000 0.01785 0.01791 1.28773 A56 0.74865 -0.00075 0.00000 0.01126 0.01117 0.75982 A57 2.11877 0.00058 0.00000 -0.01252 -0.01276 2.10601 A58 2.11621 0.00008 0.00000 -0.00531 -0.00577 2.11044 A59 1.72506 0.00045 0.00000 0.00359 0.00371 1.72877 A60 2.01392 -0.00028 0.00000 0.00378 0.00296 2.01689 A61 1.22684 -0.00041 0.00000 0.01091 0.01098 1.23782 A62 1.98009 -0.00131 0.00000 0.03232 0.03228 2.01237 D1 2.96104 -0.00139 0.00000 0.00590 0.00586 2.96689 D2 1.00351 0.00023 0.00000 -0.02335 -0.02321 0.98030 D3 -0.46201 0.00213 0.00000 -0.07049 -0.07039 -0.53241 D4 -0.00307 -0.00197 0.00000 0.02451 0.02424 0.02118 D5 -1.96059 -0.00035 0.00000 -0.00473 -0.00483 -1.96542 D6 2.85707 0.00155 0.00000 -0.05187 -0.05201 2.80506 D7 0.00000 0.00000 0.00000 0.00059 0.00059 0.00059 D8 -2.96955 -0.00051 0.00000 0.01938 0.01929 -2.95026 D9 -0.76926 -0.00105 0.00000 0.03064 0.03037 -0.73889 D10 -1.11854 -0.00074 0.00000 0.02753 0.02732 -1.09121 D11 2.96955 0.00051 0.00000 -0.01878 -0.01870 2.95085 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.20029 -0.00055 0.00000 0.01127 0.01108 2.21137 D14 1.85101 -0.00024 0.00000 0.00815 0.00803 1.85904 D15 0.76926 0.00105 0.00000 -0.02990 -0.02963 0.73962 D16 -2.20029 0.00055 0.00000 -0.01112 -0.01094 -2.21123 D17 0.00000 0.00000 0.00000 0.00015 0.00015 0.00015 D18 -0.34928 0.00031 0.00000 -0.00297 -0.00290 -0.35218 D19 1.11854 0.00072 0.00000 -0.02654 -0.02634 1.09220 D20 -1.85101 0.00021 0.00000 -0.00776 -0.00764 -1.85865 D21 0.34928 -0.00033 0.00000 0.00351 0.00345 0.35272 D22 0.00000 -0.00003 0.00000 0.00039 0.00040 0.00040 D23 -2.78709 -0.00002 0.00000 -0.00705 -0.00712 -2.79421 D24 0.00000 0.00000 0.00000 -0.00029 -0.00029 -0.00029 D25 -2.19628 -0.00045 0.00000 0.00514 0.00530 -2.19097 D26 -1.76360 -0.00047 0.00000 -0.00465 -0.00477 -1.76837 D27 1.36839 0.00037 0.00000 -0.02363 -0.02368 1.34471 D28 -2.12770 0.00039 0.00000 -0.01687 -0.01685 -2.14455 D29 1.95921 -0.00006 0.00000 -0.01143 -0.01126 1.94795 D30 2.39188 -0.00008 0.00000 -0.02122 -0.02133 2.37056 D31 1.94054 -0.00059 0.00000 0.00146 0.00171 1.94226 D32 -2.96104 0.00138 0.00000 -0.00646 -0.00641 -2.96744 D33 0.00307 0.00196 0.00000 -0.02444 -0.02416 -0.02110 D34 -1.00351 -0.00028 0.00000 0.02283 0.02270 -0.98081 D35 1.96059 0.00031 0.00000 0.00485 0.00495 1.96554 D36 0.46201 -0.00212 0.00000 0.07013 0.07003 0.53205 D37 -2.85707 -0.00153 0.00000 0.05215 0.05228 -2.80479 D38 2.78709 0.00000 0.00000 0.00685 0.00691 2.79400 D39 2.19628 0.00045 0.00000 -0.00595 -0.00612 2.19016 D40 0.00000 0.00000 0.00000 -0.00029 -0.00029 -0.00029 D41 1.76360 0.00045 0.00000 0.00438 0.00449 1.76810 D42 -1.36839 -0.00037 0.00000 0.02382 0.02387 -1.34453 D43 -1.95921 0.00008 0.00000 0.01102 0.01084 -1.94837 D44 2.12770 -0.00038 0.00000 0.01668 0.01667 2.14437 D45 -2.39188 0.00007 0.00000 0.02135 0.02145 -2.37043 D46 1.05265 0.00111 0.00000 -0.01706 -0.01750 1.03514 D47 -0.39841 0.00034 0.00000 -0.00559 -0.00561 -0.40401 D48 0.00000 -0.00001 0.00000 0.00026 0.00026 0.00026 D49 -0.04047 0.00005 0.00000 -0.00365 -0.00378 -0.04425 D50 1.72026 -0.00057 0.00000 0.02338 0.02324 1.74350 D51 -1.71249 0.00096 0.00000 -0.03430 -0.03434 -1.74684 D52 0.45929 -0.00034 0.00000 0.00807 0.00798 0.46728 D53 0.00000 0.00000 0.00000 0.00015 0.00015 0.00015 D54 0.39841 -0.00034 0.00000 0.00600 0.00602 0.40442 D55 0.35794 -0.00029 0.00000 0.00209 0.00198 0.35992 D56 2.11866 -0.00091 0.00000 0.02912 0.02900 2.14766 D57 -1.31409 0.00063 0.00000 -0.02856 -0.02858 -1.34267 D58 0.85770 -0.00068 0.00000 0.01382 0.01374 0.87144 D59 -0.35794 0.00029 0.00000 -0.00144 -0.00132 -0.35926 D60 0.04047 -0.00006 0.00000 0.00441 0.00454 0.04501 D61 0.00000 0.00000 0.00000 0.00050 0.00050 0.00050 D62 1.76072 -0.00062 0.00000 0.02753 0.02752 1.78825 D63 -1.67203 0.00091 0.00000 -0.03015 -0.03006 -1.70208 D64 0.49976 -0.00039 0.00000 0.01222 0.01227 0.51203 D65 -2.11866 0.00090 0.00000 -0.02910 -0.02898 -2.14764 D66 -1.72026 0.00056 0.00000 -0.02325 -0.02311 -1.74337 D67 -1.76072 0.00062 0.00000 -0.02716 -0.02715 -1.78788 D68 0.00000 -0.00001 0.00000 -0.00013 -0.00013 -0.00013 D69 2.85044 0.00153 0.00000 -0.05781 -0.05771 2.79272 D70 -1.26097 0.00022 0.00000 -0.01544 -0.01539 -1.27635 D71 1.31409 -0.00062 0.00000 0.02869 0.02872 1.34281 D72 1.71249 -0.00096 0.00000 0.03454 0.03459 1.74708 D73 1.67203 -0.00091 0.00000 0.03063 0.03055 1.70257 D74 -2.85044 -0.00153 0.00000 0.05766 0.05757 -2.79286 D75 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 D76 2.17178 -0.00130 0.00000 0.04236 0.04231 2.21410 D77 -0.85770 0.00067 0.00000 -0.01348 -0.01340 -0.87110 D78 -0.45929 0.00033 0.00000 -0.00762 -0.00754 -0.46683 D79 -0.49976 0.00039 0.00000 -0.01154 -0.01158 -0.51134 D80 1.26097 -0.00024 0.00000 0.01550 0.01545 1.27641 D81 -2.17178 0.00130 0.00000 -0.04218 -0.04213 -2.21392 D82 0.00000 -0.00001 0.00000 0.00019 0.00019 0.00019 Item Value Threshold Converged? Maximum Force 0.005745 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.059416 0.001800 NO RMS Displacement 0.011678 0.001200 NO Predicted change in Energy= 4.795642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277845 -1.249339 0.709153 2 6 0 0.514188 -0.389203 1.422085 3 6 0 0.513880 -0.389133 -1.421951 4 6 0 -0.278134 -1.248946 -0.708861 5 1 0 -1.063445 -1.828956 1.220682 6 1 0 -1.063969 -1.828304 -1.220411 7 1 0 0.381532 -0.289307 -2.507927 8 1 0 0.382089 -0.289431 2.508137 9 6 0 -0.264319 1.456153 -0.682498 10 1 0 0.530883 1.967957 -1.242806 11 1 0 -1.181810 1.248065 -1.247425 12 6 0 -0.264437 1.456118 0.682512 13 1 0 0.530510 1.967647 1.243131 14 1 0 -1.182612 1.247880 1.246298 15 1 0 1.484068 -0.030051 1.048194 16 1 0 1.484091 -0.030440 -1.048313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369461 0.000000 3 C 2.430718 2.844037 0.000000 4 C 1.418014 2.430611 1.369330 0.000000 5 H 1.102173 2.145315 3.397728 2.162466 0.000000 6 H 2.162500 3.397702 2.145097 1.102213 2.441092 7 H 3.421410 3.933520 1.098556 2.143060 4.284974 8 H 2.143194 1.098596 3.933561 3.421351 2.473307 9 C 3.042460 2.905285 2.134821 2.705263 3.879772 10 H 3.849049 3.557826 2.363948 3.359773 4.798666 11 H 3.298845 3.561367 2.363522 2.709566 3.946342 12 C 2.705622 2.135049 2.905081 3.041954 3.423412 13 H 3.359698 2.363690 3.557717 3.848461 4.117692 14 H 2.709840 2.364333 3.560541 3.297707 3.079249 15 H 2.169320 1.099751 2.678026 2.770976 3.123401 16 H 2.771068 2.678113 1.099807 2.169199 3.856545 6 7 8 9 10 6 H 0.000000 7 H 2.472991 0.000000 8 H 4.285006 5.016064 0.000000 9 C 3.422929 2.606903 3.693922 0.000000 10 H 4.117724 2.591925 4.380355 1.099197 0.000000 11 H 3.078743 2.529113 4.349013 1.097375 1.857843 12 C 3.879148 3.693601 2.607267 1.365010 2.145079 13 H 4.797983 4.380237 2.591654 2.145093 2.485937 14 H 3.944824 4.347839 2.530583 2.146368 3.106480 15 H 3.856523 3.732131 1.847449 2.874187 3.185793 16 H 3.123227 1.847464 3.732268 2.323945 2.222617 11 12 13 14 15 11 H 0.000000 12 C 2.146978 0.000000 13 H 3.106880 1.099043 0.000000 14 H 2.493723 1.097389 1.858187 0.000000 15 H 3.743040 2.323724 2.222177 2.963703 0.000000 16 H 2.963317 2.874537 3.186281 3.743081 2.096507 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 1.248812 0.706669 0.280582 2 6 0 0.392275 1.421341 -0.513781 3 6 0 0.386725 -1.422690 -0.513787 4 6 0 1.245686 -0.711341 0.280713 5 1 0 1.827207 1.216998 1.067861 6 1 0 1.821851 -1.224089 1.068114 7 1 0 0.284436 -2.508486 -0.381840 8 1 0 0.294226 2.507569 -0.381842 9 6 0 -1.459308 -0.679764 0.259315 10 1 0 -1.969958 -1.239002 -0.537381 11 1 0 -1.254883 -1.245187 1.177323 12 6 0 -1.456644 0.685243 0.259585 13 1 0 -1.964860 1.246930 -0.536732 14 1 0 -1.249895 1.248531 1.178402 15 1 0 0.035125 1.048245 -1.484705 16 1 0 0.031475 -1.048259 -1.484960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3532839 3.8864218 2.4558590 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.3795984850 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=883512. SCF Done: E(RAM1) = 0.111955992839 A.U. after 14 cycles Convg = 0.2531D-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 -0.000349015 0.000225881 -0.008772826 2 6 0.005527429 -0.013326535 0.004877891 3 6 0.005663315 -0.013229978 -0.004899199 4 6 -0.000425589 0.000021314 0.008806387 5 1 0.000652585 -0.000254940 -0.000283735 6 1 0.000649504 -0.000248049 0.000305714 7 1 -0.000359658 0.000607475 -0.000543144 8 1 -0.000358585 0.000599634 0.000512108 9 6 -0.004491281 0.011335365 -0.001023497 10 1 -0.000045091 0.001798615 -0.000508378 11 1 -0.001975768 0.001180908 -0.000577530 12 6 -0.004677301 0.011243599 0.000901433 13 1 -0.000012416 0.001850067 0.000557374 14 1 -0.001924276 0.001172729 0.000661927 15 1 0.001078158 -0.001491118 -0.000693189 16 1 0.001047987 -0.001484967 0.000678662 ------------------------------------------------------------------- Cartesian Forces: Max 0.013326535 RMS 0.004438086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006107465 RMS 0.001054864 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 --- -0.01679 0.01222 0.02147 0.02632 0.02688 Eigenvalues --- 0.02941 0.03116 0.03802 0.03946 0.04690 Eigenvalues --- 0.04805 0.04923 0.05457 0.05741 0.05761 Eigenvalues --- 0.05990 0.06390 0.06517 0.07656 0.08677 Eigenvalues --- 0.09133 0.10638 0.10878 0.12430 0.12629 Eigenvalues --- 0.13275 0.13342 0.15767 0.25075 0.25324 Eigenvalues --- 0.27763 0.27967 0.28354 0.28720 0.29143 Eigenvalues --- 0.29789 0.33427 0.33430 0.36812 0.38601 Eigenvalues --- 0.41343 0.50193 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.34019 0.33803 0.24885 0.24757 0.18347 D36 R8 R14 D69 D74 1 -0.18235 0.18092 0.17829 0.15837 -0.15810 RFO step: Lambda0=3.449445329D-03 Lambda=-9.04336314D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.01320253 RMS(Int)= 0.00051981 Iteration 2 RMS(Cart)= 0.00032185 RMS(Int)= 0.00033993 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00033993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58791 0.00004 0.00000 0.01862 0.01875 2.60666 R2 2.67966 -0.00611 0.00000 -0.04671 -0.04657 2.63309 R3 2.08280 -0.00046 0.00000 -0.00304 -0.00304 2.07977 R4 5.11288 0.00147 0.00000 -0.04891 -0.04890 5.06398 R5 5.12086 0.00162 0.00000 0.03981 0.03984 5.16070 R6 2.07604 -0.00015 0.00000 0.00276 0.00281 2.07885 R7 4.03466 0.00337 0.00000 -0.11858 -0.11884 3.91582 R8 4.46673 0.00286 0.00000 -0.04875 -0.04878 4.41794 R9 4.46794 0.00274 0.00000 -0.02683 -0.02679 4.44115 R10 2.07823 0.00027 0.00000 0.00203 0.00253 2.08075 R11 2.58766 0.00019 0.00000 0.01903 0.01913 2.60678 R12 2.07597 -0.00011 0.00000 0.00287 0.00291 2.07888 R13 4.03423 0.00334 0.00000 -0.11627 -0.11650 3.91773 R14 4.46721 0.00280 0.00000 -0.04700 -0.04703 4.42019 R15 4.46641 0.00281 0.00000 -0.02610 -0.02609 4.44032 R16 2.07833 0.00023 0.00000 0.00194 0.00245 2.08078 R17 2.08288 -0.00047 0.00000 -0.00299 -0.00299 2.07989 R18 5.11221 0.00150 0.00000 -0.04831 -0.04829 5.06391 R19 5.12034 0.00167 0.00000 0.03918 0.03919 5.15953 R20 4.92633 0.00141 0.00000 -0.10127 -0.10134 4.82499 R21 4.92702 0.00141 0.00000 -0.10267 -0.10275 4.82427 R22 2.07718 0.00011 0.00000 0.00461 0.00473 2.08191 R23 2.07374 0.00005 0.00000 0.00313 0.00324 2.07698 R24 2.57950 0.00387 0.00000 0.03601 0.03587 2.61536 R25 4.39162 0.00270 0.00000 -0.01068 -0.01085 4.38076 R26 2.07689 0.00015 0.00000 0.00476 0.00488 2.08177 R27 2.07377 0.00003 0.00000 0.00316 0.00330 2.07707 R28 4.39120 0.00272 0.00000 -0.01222 -0.01240 4.37881 A1 2.11828 0.00153 0.00000 -0.00388 -0.00424 2.11403 A2 2.09546 -0.00065 0.00000 -0.00730 -0.00689 2.08858 A3 2.05343 -0.00071 0.00000 0.00958 0.00950 2.06293 A4 1.56067 0.00098 0.00000 0.00813 0.00819 1.56887 A5 1.77001 0.00082 0.00000 0.00417 0.00384 1.77385 A6 2.13407 -0.00036 0.00000 0.00817 0.00773 2.14179 A7 1.72606 -0.00024 0.00000 0.00750 0.00759 1.73365 A8 2.09688 0.00126 0.00000 -0.01020 -0.01071 2.08616 A9 2.20290 -0.00104 0.00000 0.02767 0.02757 2.23047 A10 2.13907 -0.00089 0.00000 -0.00842 -0.00971 2.12936 A11 1.55592 -0.00090 0.00000 0.00321 0.00338 1.55930 A12 1.49505 -0.00057 0.00000 -0.00744 -0.00727 1.48778 A13 1.99597 0.00020 0.00000 -0.00553 -0.00662 1.98935 A14 0.80782 -0.00055 0.00000 0.00837 0.00806 0.81588 A15 1.20525 0.00023 0.00000 0.03718 0.03727 1.24252 A16 1.96223 -0.00044 0.00000 0.05087 0.05073 2.01296 A17 2.09690 0.00126 0.00000 -0.00992 -0.01038 2.08653 A18 2.20283 -0.00107 0.00000 0.02658 0.02646 2.22928 A19 2.13899 -0.00089 0.00000 -0.00832 -0.00957 2.12942 A20 1.55597 -0.00089 0.00000 0.00308 0.00325 1.55922 A21 1.49434 -0.00056 0.00000 -0.00794 -0.00776 1.48658 A22 1.99597 0.00020 0.00000 -0.00540 -0.00646 1.98952 A23 0.80776 -0.00054 0.00000 0.00813 0.00781 0.81557 A24 1.20544 0.00025 0.00000 0.03697 0.03706 1.24249 A25 1.96265 -0.00043 0.00000 0.05051 0.05036 2.01300 A26 2.11860 0.00152 0.00000 -0.00383 -0.00419 2.11441 A27 2.05343 -0.00071 0.00000 0.00946 0.00939 2.06282 A28 1.56133 0.00098 0.00000 0.00786 0.00790 1.56923 A29 1.77122 0.00080 0.00000 0.00415 0.00381 1.77503 A30 2.09524 -0.00064 0.00000 -0.00716 -0.00675 2.08849 A31 2.13384 -0.00036 0.00000 0.00812 0.00770 2.14154 A32 1.72578 -0.00024 0.00000 0.00744 0.00753 1.73331 A33 1.92451 -0.00072 0.00000 0.00023 0.00007 1.92459 A34 0.82974 0.00008 0.00000 0.01445 0.01452 0.84426 A35 2.05366 -0.00019 0.00000 0.03601 0.03608 2.08974 A36 1.58052 -0.00099 0.00000 -0.00808 -0.00812 1.57239 A37 0.87976 -0.00052 0.00000 0.00945 0.00926 0.88901 A38 1.34446 -0.00025 0.00000 0.02739 0.02753 1.37199 A39 1.28669 0.00006 0.00000 0.02621 0.02635 1.31304 A40 2.34652 -0.00079 0.00000 0.00944 0.00949 2.35601 A41 0.75988 -0.00024 0.00000 0.01195 0.01170 0.77158 A42 2.01610 -0.00013 0.00000 -0.00172 -0.00328 2.01282 A43 2.10577 0.00081 0.00000 -0.01294 -0.01332 2.09245 A44 1.23802 0.00030 0.00000 0.02124 0.02137 1.25939 A45 2.11148 -0.00038 0.00000 -0.00810 -0.00886 2.10262 A46 2.01162 -0.00030 0.00000 0.04218 0.04200 2.05363 A47 1.72891 -0.00048 0.00000 0.00100 0.00129 1.73020 A48 0.82967 0.00004 0.00000 0.01444 0.01451 0.84418 A49 1.58067 -0.00097 0.00000 -0.00791 -0.00797 1.57270 A50 2.05326 -0.00021 0.00000 0.03605 0.03613 2.08940 A51 0.87975 -0.00054 0.00000 0.00953 0.00934 0.88909 A52 1.92451 -0.00072 0.00000 0.00010 -0.00007 1.92444 A53 2.34648 -0.00079 0.00000 0.00940 0.00944 2.35592 A54 1.34393 -0.00024 0.00000 0.02732 0.02747 1.37140 A55 1.28773 0.00001 0.00000 0.02696 0.02712 1.31485 A56 0.75982 -0.00024 0.00000 0.01217 0.01191 0.77173 A57 2.10601 0.00079 0.00000 -0.01325 -0.01363 2.09237 A58 2.11044 -0.00030 0.00000 -0.00794 -0.00874 2.10169 A59 1.72877 -0.00050 0.00000 0.00050 0.00079 1.72956 A60 2.01689 -0.00018 0.00000 -0.00180 -0.00338 2.01351 A61 1.23782 0.00030 0.00000 0.02136 0.02148 1.25930 A62 2.01237 -0.00034 0.00000 0.04314 0.04300 2.05537 D1 2.96689 -0.00046 0.00000 -0.00157 -0.00169 2.96520 D2 0.98030 0.00061 0.00000 -0.02233 -0.02219 0.95811 D3 -0.53241 0.00153 0.00000 -0.08414 -0.08383 -0.61624 D4 0.02118 -0.00138 0.00000 0.00706 0.00679 0.02797 D5 -1.96542 -0.00031 0.00000 -0.01369 -0.01370 -1.97912 D6 2.80506 0.00061 0.00000 -0.07550 -0.07535 2.72971 D7 0.00059 0.00000 0.00000 0.00089 0.00088 0.00147 D8 -2.95026 -0.00089 0.00000 0.01068 0.01057 -2.93970 D9 -0.73889 -0.00096 0.00000 0.02901 0.02874 -0.71015 D10 -1.09121 -0.00095 0.00000 0.02550 0.02542 -1.06579 D11 2.95085 0.00089 0.00000 -0.00934 -0.00922 2.94162 D12 0.00000 0.00000 0.00000 0.00046 0.00046 0.00045 D13 2.21137 -0.00006 0.00000 0.01879 0.01863 2.23000 D14 1.85904 -0.00006 0.00000 0.01528 0.01531 1.87436 D15 0.73962 0.00096 0.00000 -0.02793 -0.02766 0.71197 D16 -2.21123 0.00007 0.00000 -0.01814 -0.01797 -2.22920 D17 0.00015 0.00001 0.00000 0.00019 0.00020 0.00034 D18 -0.35218 0.00001 0.00000 -0.00332 -0.00312 -0.35530 D19 1.09220 0.00095 0.00000 -0.02427 -0.02419 1.06801 D20 -1.85865 0.00005 0.00000 -0.01448 -0.01451 -1.87316 D21 0.35272 -0.00001 0.00000 0.00385 0.00366 0.35638 D22 0.00040 -0.00001 0.00000 0.00034 0.00034 0.00074 D23 -2.79421 -0.00021 0.00000 -0.01207 -0.01211 -2.80632 D24 -0.00029 -0.00001 0.00000 -0.00037 -0.00037 -0.00066 D25 -2.19097 -0.00025 0.00000 0.00667 0.00719 -2.18378 D26 -1.76837 -0.00026 0.00000 -0.00621 -0.00655 -1.77492 D27 1.34471 0.00009 0.00000 -0.03332 -0.03346 1.31125 D28 -2.14455 0.00029 0.00000 -0.02162 -0.02173 -2.16628 D29 1.94795 0.00005 0.00000 -0.01457 -0.01416 1.93379 D30 2.37056 0.00004 0.00000 -0.02745 -0.02790 2.34266 D31 1.94226 -0.00073 0.00000 -0.00497 -0.00437 1.93789 D32 -2.96744 0.00047 0.00000 0.00228 0.00239 -2.96505 D33 -0.02110 0.00139 0.00000 -0.00596 -0.00569 -0.02679 D34 -0.98081 -0.00061 0.00000 0.02209 0.02196 -0.95885 D35 1.96554 0.00030 0.00000 0.01386 0.01387 1.97941 D36 0.53205 -0.00153 0.00000 0.08302 0.08272 0.61476 D37 -2.80479 -0.00061 0.00000 0.07479 0.07463 -2.73016 D38 2.79400 0.00020 0.00000 0.01187 0.01190 2.80590 D39 2.19016 0.00024 0.00000 -0.00717 -0.00769 2.18246 D40 -0.00029 -0.00001 0.00000 -0.00037 -0.00037 -0.00066 D41 1.76810 0.00027 0.00000 0.00626 0.00660 1.77469 D42 -1.34453 -0.00009 0.00000 0.03275 0.03288 -1.31164 D43 -1.94837 -0.00006 0.00000 0.01370 0.01329 -1.93508 D44 2.14437 -0.00031 0.00000 0.02050 0.02061 2.16498 D45 -2.37043 -0.00003 0.00000 0.02714 0.02758 -2.34285 D46 1.03514 0.00079 0.00000 -0.01776 -0.01847 1.01667 D47 -0.40401 0.00039 0.00000 -0.00298 -0.00302 -0.40703 D48 0.00026 -0.00001 0.00000 0.00032 0.00032 0.00058 D49 -0.04425 -0.00009 0.00000 -0.00668 -0.00696 -0.05121 D50 1.74350 -0.00023 0.00000 0.03040 0.03015 1.77365 D51 -1.74684 0.00079 0.00000 -0.04773 -0.04778 -1.79462 D52 0.46728 -0.00029 0.00000 0.00510 0.00480 0.47207 D53 0.00015 0.00001 0.00000 0.00019 0.00019 0.00035 D54 0.40442 -0.00040 0.00000 0.00349 0.00354 0.40796 D55 0.35992 -0.00048 0.00000 -0.00351 -0.00375 0.35616 D56 2.14766 -0.00062 0.00000 0.03357 0.03336 2.18103 D57 -1.34267 0.00040 0.00000 -0.04456 -0.04457 -1.38724 D58 0.87144 -0.00068 0.00000 0.00827 0.00801 0.87945 D59 -0.35926 0.00049 0.00000 0.00446 0.00470 -0.35456 D60 0.04501 0.00009 0.00000 0.00775 0.00804 0.05305 D61 0.00050 0.00001 0.00000 0.00075 0.00075 0.00125 D62 1.78825 -0.00013 0.00000 0.03783 0.03787 1.82612 D63 -1.70208 0.00089 0.00000 -0.04030 -0.04006 -1.74215 D64 0.51203 -0.00019 0.00000 0.01253 0.01251 0.52454 D65 -2.14764 0.00062 0.00000 -0.03313 -0.03293 -2.18057 D66 -1.74337 0.00021 0.00000 -0.02984 -0.02958 -1.77295 D67 -1.78788 0.00013 0.00000 -0.03684 -0.03687 -1.82475 D68 -0.00013 -0.00001 0.00000 0.00024 0.00024 0.00011 D69 2.79272 0.00102 0.00000 -0.07788 -0.07769 2.71503 D70 -1.27635 -0.00007 0.00000 -0.02506 -0.02511 -1.30146 D71 1.34281 -0.00039 0.00000 0.04421 0.04421 1.38702 D72 1.74708 -0.00079 0.00000 0.04751 0.04755 1.79463 D73 1.70257 -0.00088 0.00000 0.04051 0.04027 1.74284 D74 -2.79286 -0.00102 0.00000 0.07759 0.07738 -2.71548 D75 -0.00001 0.00001 0.00000 -0.00054 -0.00055 -0.00056 D76 2.21410 -0.00108 0.00000 0.05229 0.05203 2.26612 D77 -0.87110 0.00068 0.00000 -0.00770 -0.00744 -0.87853 D78 -0.46683 0.00027 0.00000 -0.00440 -0.00409 -0.47092 D79 -0.51134 0.00019 0.00000 -0.01141 -0.01138 -0.52271 D80 1.27641 0.00005 0.00000 0.02568 0.02573 1.30215 D81 -2.21392 0.00108 0.00000 -0.05245 -0.05220 -2.26612 D82 0.00019 -0.00001 0.00000 0.00038 0.00038 0.00057 Item Value Threshold Converged? Maximum Force 0.006107 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.054039 0.001800 NO RMS Displacement 0.013232 0.001200 NO Predicted change in Energy= 1.519106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276806 -1.252125 0.696817 2 6 0 0.501066 -0.363673 1.409749 3 6 0 0.501217 -0.364366 -1.410141 4 6 0 -0.277307 -1.251822 -0.696554 5 1 0 -1.048511 -1.839606 1.216991 6 1 0 -1.049743 -1.838795 -1.216352 7 1 0 0.359347 -0.270531 -2.497008 8 1 0 0.359922 -0.270588 2.496760 9 6 0 -0.253909 1.427779 -0.691774 10 1 0 0.533849 1.968302 -1.240425 11 1 0 -1.186491 1.262589 -1.249445 12 6 0 -0.254330 1.427522 0.692216 13 1 0 0.533011 1.967917 1.241440 14 1 0 -1.187894 1.262554 1.248403 15 1 0 1.495421 -0.046667 1.058809 16 1 0 1.495824 -0.047781 -1.059486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379384 0.000000 3 C 2.415100 2.819890 0.000000 4 C 1.393372 2.414785 1.379451 0.000000 5 H 1.100565 2.148655 3.388187 2.145204 0.000000 6 H 2.145188 3.387830 2.148714 1.100629 2.433343 7 H 3.401285 3.910436 1.100097 2.147067 4.270579 8 H 2.146772 1.100082 3.910580 3.400903 2.466436 9 C 3.018377 2.862811 2.073174 2.679708 3.866598 10 H 3.844635 3.530242 2.339062 3.364962 4.800304 11 H 3.307454 3.544558 2.349716 2.730305 3.965597 12 C 2.679745 2.072162 2.863847 3.017962 3.402974 13 H 3.364682 2.337876 3.531492 3.844367 4.122989 14 H 2.730922 2.350155 3.545112 3.306677 3.105448 15 H 2.173696 1.101088 2.680501 2.770607 3.116286 16 H 2.770787 2.680756 1.101103 2.173805 3.855726 6 7 8 9 10 6 H 0.000000 7 H 2.466793 0.000000 8 H 4.270085 4.993768 0.000000 9 C 3.402799 2.553274 3.664422 0.000000 10 H 4.123389 2.573291 4.359981 1.101701 0.000000 11 H 3.104574 2.509280 4.333137 1.099088 1.859485 12 C 3.865765 3.664851 2.552893 1.383990 2.156101 13 H 4.799678 4.360826 2.572293 2.155994 2.481865 14 H 3.963896 4.332713 2.510907 2.159610 3.107530 15 H 3.855637 3.739600 1.845861 2.880744 3.204871 16 H 3.116448 1.845987 3.739894 2.318201 2.241145 11 12 13 14 15 11 H 0.000000 12 C 2.160133 0.000000 13 H 3.107842 1.101626 0.000000 14 H 2.497848 1.099136 1.859865 0.000000 15 H 3.772909 2.317164 2.240119 2.991685 0.000000 16 H 2.991316 2.882363 3.206916 3.774344 2.118295 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 1.249986 0.698752 0.269121 2 6 0 0.356445 1.410231 -0.504236 3 6 0 0.361527 -1.409654 -0.504166 4 6 0 1.251856 -0.694619 0.269735 5 1 0 1.840610 1.219907 1.037759 6 1 0 1.843595 -1.213434 1.039189 7 1 0 0.270113 -2.496653 -0.361730 8 1 0 0.262393 2.497109 -0.362703 9 6 0 -1.427835 -0.694011 0.260092 10 1 0 -1.971540 -1.243572 -0.524836 11 1 0 -1.256992 -1.251342 1.191859 12 6 0 -1.429730 0.689978 0.260402 13 1 0 -1.975014 1.238291 -0.524198 14 1 0 -1.260838 1.246502 1.193062 15 1 0 0.034885 1.058711 -1.496923 16 1 0 0.039295 -1.059580 -1.497163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4068679 3.9650480 2.4944492 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.7709656665 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=883512. SCF Done: E(RAM1) = 0.111988718540 A.U. after 12 cycles Convg = 0.8949D-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 -0.005957179 -0.006036508 -0.007940517 2 6 0.005016329 0.010648115 0.004497790 3 6 0.004892130 0.010654349 -0.004368596 4 6 -0.005840875 -0.006104790 0.007778881 5 1 0.000198847 -0.001610383 0.001055189 6 1 0.000225513 -0.001588776 -0.001043303 7 1 -0.000262997 0.000296088 -0.000113566 8 1 -0.000273892 0.000336924 0.000145115 9 6 0.002985153 -0.006274865 -0.011394269 10 1 -0.001749076 0.003304248 0.000825219 11 1 -0.002093896 0.003137068 0.000780980 12 6 0.002845960 -0.006317941 0.011286124 13 1 -0.001751397 0.003372511 -0.000783820 14 1 -0.002030564 0.003121981 -0.000715792 15 1 0.001921059 -0.003472308 -0.000395069 16 1 0.001874887 -0.003465712 0.000385632 ------------------------------------------------------------------- Cartesian Forces: Max 0.011394269 RMS 0.004641277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007987897 RMS 0.001296955 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 --- -0.03859 0.01226 0.02120 0.02610 0.02684 Eigenvalues --- 0.02862 0.03056 0.03764 0.03935 0.04738 Eigenvalues --- 0.04872 0.04936 0.05450 0.05841 0.05866 Eigenvalues --- 0.06027 0.06299 0.06517 0.07723 0.08754 Eigenvalues --- 0.09143 0.10563 0.10831 0.12505 0.12571 Eigenvalues --- 0.13215 0.13260 0.15881 0.24791 0.24983 Eigenvalues --- 0.27440 0.27808 0.28071 0.28487 0.28832 Eigenvalues --- 0.29390 0.33419 0.33430 0.36853 0.38349 Eigenvalues --- 0.40470 0.49887 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.33064 0.32738 0.23671 0.23406 0.18677 D36 D74 D69 D6 R8 1 -0.18591 -0.17145 0.17142 0.15757 0.15737 RFO step: Lambda0=1.443026395D-03 Lambda=-8.39938359D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00717858 RMS(Int)= 0.00006830 Iteration 2 RMS(Cart)= 0.00004434 RMS(Int)= 0.00004724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60666 0.00799 0.00000 -0.00012 -0.00010 2.60656 R2 2.63309 -0.00065 0.00000 0.01428 0.01429 2.64738 R3 2.07977 0.00122 0.00000 0.00301 0.00301 2.08278 R4 5.06398 0.00140 0.00000 0.04156 0.04155 5.10553 R5 5.16070 0.00134 0.00000 0.01866 0.01864 5.17934 R6 2.07885 0.00042 0.00000 -0.00042 -0.00044 2.07841 R7 3.91582 -0.00166 0.00000 0.07307 0.07306 3.98888 R8 4.41794 -0.00060 0.00000 0.04777 0.04782 4.46577 R9 4.44115 0.00025 0.00000 0.04478 0.04480 4.48595 R10 2.08075 -0.00003 0.00000 0.00019 0.00018 2.08093 R11 2.60678 0.00789 0.00000 -0.00032 -0.00030 2.60649 R12 2.07888 0.00036 0.00000 -0.00047 -0.00049 2.07839 R13 3.91773 -0.00162 0.00000 0.07377 0.07376 3.99149 R14 4.42019 -0.00058 0.00000 0.04774 0.04779 4.46798 R15 4.44032 0.00018 0.00000 0.04594 0.04596 4.48628 R16 2.08078 -0.00002 0.00000 0.00011 0.00010 2.08088 R17 2.07989 0.00118 0.00000 0.00293 0.00293 2.08281 R18 5.06391 0.00138 0.00000 0.04209 0.04208 5.10599 R19 5.15953 0.00136 0.00000 0.01894 0.01892 5.17845 R20 4.82499 -0.00056 0.00000 0.05387 0.05390 4.87889 R21 4.82427 -0.00059 0.00000 0.05299 0.05301 4.87728 R22 2.08191 0.00060 0.00000 -0.00091 -0.00096 2.08095 R23 2.07698 0.00013 0.00000 0.00072 0.00069 2.07767 R24 2.61536 0.00780 0.00000 -0.00585 -0.00585 2.60951 R25 4.38076 0.00147 0.00000 0.03901 0.03900 4.41976 R26 2.08177 0.00066 0.00000 -0.00074 -0.00079 2.08098 R27 2.07707 0.00013 0.00000 0.00065 0.00062 2.07769 R28 4.37881 0.00148 0.00000 0.03914 0.03912 4.41793 A1 2.11403 0.00041 0.00000 0.00564 0.00558 2.11962 A2 2.08858 -0.00012 0.00000 -0.00119 -0.00119 2.08739 A3 2.06293 -0.00026 0.00000 -0.00249 -0.00249 2.06044 A4 1.56887 0.00084 0.00000 -0.00169 -0.00168 1.56719 A5 1.77385 0.00046 0.00000 -0.00138 -0.00139 1.77245 A6 2.14179 0.00003 0.00000 -0.00100 -0.00104 2.14076 A7 1.73365 0.00013 0.00000 0.00094 0.00093 1.73459 A8 2.08616 -0.00004 0.00000 0.00809 0.00795 2.09412 A9 2.23047 -0.00095 0.00000 -0.01652 -0.01647 2.21400 A10 2.12936 -0.00150 0.00000 -0.00022 -0.00047 2.12889 A11 1.55930 0.00048 0.00000 -0.00586 -0.00586 1.55343 A12 1.48778 0.00045 0.00000 -0.00258 -0.00259 1.48520 A13 1.98935 0.00124 0.00000 0.00545 0.00525 1.99460 A14 0.81588 0.00042 0.00000 -0.00899 -0.00895 0.80693 A15 1.24252 0.00175 0.00000 -0.00685 -0.00689 1.23563 A16 2.01296 0.00181 0.00000 -0.01771 -0.01770 1.99526 A17 2.08653 -0.00001 0.00000 0.00803 0.00789 2.09442 A18 2.22928 -0.00097 0.00000 -0.01649 -0.01644 2.21284 A19 2.12942 -0.00152 0.00000 -0.00018 -0.00043 2.12899 A20 1.55922 0.00051 0.00000 -0.00582 -0.00583 1.55339 A21 1.48658 0.00043 0.00000 -0.00204 -0.00205 1.48453 A22 1.98952 0.00123 0.00000 0.00549 0.00529 1.99481 A23 0.81557 0.00039 0.00000 -0.00898 -0.00895 0.80662 A24 1.24249 0.00172 0.00000 -0.00707 -0.00711 1.23538 A25 2.01300 0.00177 0.00000 -0.01810 -0.01810 1.99490 A26 2.11441 0.00044 0.00000 0.00538 0.00533 2.11974 A27 2.06282 -0.00027 0.00000 -0.00241 -0.00241 2.06041 A28 1.56923 0.00083 0.00000 -0.00225 -0.00224 1.56699 A29 1.77503 0.00049 0.00000 -0.00230 -0.00231 1.77273 A30 2.08849 -0.00014 0.00000 -0.00110 -0.00109 2.08739 A31 2.14154 0.00003 0.00000 -0.00084 -0.00087 2.14066 A32 1.73331 0.00013 0.00000 0.00115 0.00114 1.73445 A33 1.92459 0.00039 0.00000 -0.00087 -0.00089 1.92370 A34 0.84426 0.00154 0.00000 -0.00667 -0.00665 0.83761 A35 2.08974 0.00201 0.00000 -0.01280 -0.01278 2.07695 A36 1.57239 -0.00082 0.00000 0.00205 0.00204 1.57443 A37 0.88901 0.00101 0.00000 -0.00842 -0.00840 0.88062 A38 1.37199 0.00047 0.00000 -0.00826 -0.00826 1.36373 A39 1.31304 0.00079 0.00000 -0.00574 -0.00575 1.30729 A40 2.35601 0.00047 0.00000 -0.00518 -0.00517 2.35084 A41 0.77158 0.00037 0.00000 -0.00720 -0.00719 0.76439 A42 2.01282 0.00073 0.00000 0.00071 0.00054 2.01336 A43 2.09245 -0.00045 0.00000 0.00553 0.00551 2.09795 A44 1.25939 0.00079 0.00000 -0.00321 -0.00322 1.25617 A45 2.10262 -0.00084 0.00000 0.00205 0.00201 2.10463 A46 2.05363 0.00091 0.00000 -0.01456 -0.01457 2.03905 A47 1.73020 -0.00015 0.00000 -0.00036 -0.00035 1.72985 A48 0.84418 0.00156 0.00000 -0.00648 -0.00646 0.83772 A49 1.57270 -0.00085 0.00000 0.00189 0.00188 1.57458 A50 2.08940 0.00203 0.00000 -0.01240 -0.01238 2.07702 A51 0.88909 0.00103 0.00000 -0.00831 -0.00829 0.88080 A52 1.92444 0.00037 0.00000 -0.00086 -0.00088 1.92357 A53 2.35592 0.00046 0.00000 -0.00507 -0.00506 2.35086 A54 1.37140 0.00046 0.00000 -0.00789 -0.00789 1.36350 A55 1.31485 0.00086 0.00000 -0.00636 -0.00636 1.30849 A56 0.77173 0.00039 0.00000 -0.00710 -0.00709 0.76464 A57 2.09237 -0.00043 0.00000 0.00536 0.00534 2.09772 A58 2.10169 -0.00096 0.00000 0.00267 0.00262 2.10431 A59 1.72956 -0.00017 0.00000 -0.00024 -0.00023 1.72933 A60 2.01351 0.00082 0.00000 0.00021 0.00005 2.01356 A61 1.25930 0.00080 0.00000 -0.00303 -0.00305 1.25625 A62 2.05537 0.00098 0.00000 -0.01495 -0.01495 2.04043 D1 2.96520 -0.00009 0.00000 -0.00666 -0.00669 2.95851 D2 0.95811 0.00012 0.00000 0.00998 0.00998 0.96809 D3 -0.61624 -0.00059 0.00000 0.03020 0.03020 -0.58604 D4 0.02797 -0.00027 0.00000 -0.01756 -0.01760 0.01037 D5 -1.97912 -0.00006 0.00000 -0.00091 -0.00093 -1.98005 D6 2.72971 -0.00076 0.00000 0.01931 0.01929 2.74901 D7 0.00147 -0.00001 0.00000 -0.00035 -0.00035 0.00112 D8 -2.93970 -0.00019 0.00000 -0.01083 -0.01084 -2.95054 D9 -0.71015 0.00030 0.00000 -0.01436 -0.01439 -0.72454 D10 -1.06579 0.00018 0.00000 -0.01182 -0.01185 -1.07764 D11 2.94162 0.00017 0.00000 0.01051 0.01052 2.95214 D12 0.00045 0.00000 0.00000 0.00004 0.00004 0.00049 D13 2.23000 0.00049 0.00000 -0.00349 -0.00351 2.22648 D14 1.87436 0.00036 0.00000 -0.00095 -0.00097 1.87339 D15 0.71197 -0.00032 0.00000 0.01389 0.01392 0.72589 D16 -2.22920 -0.00049 0.00000 0.00341 0.00343 -2.22577 D17 0.00034 0.00000 0.00000 -0.00012 -0.00012 0.00023 D18 -0.35530 -0.00013 0.00000 0.00242 0.00243 -0.35287 D19 1.06801 -0.00018 0.00000 0.01120 0.01123 1.07923 D20 -1.87316 -0.00035 0.00000 0.00072 0.00074 -1.87242 D21 0.35638 0.00014 0.00000 -0.00281 -0.00281 0.35357 D22 0.00074 0.00001 0.00000 -0.00027 -0.00027 0.00048 D23 -2.80632 0.00037 0.00000 0.00340 0.00340 -2.80292 D24 -0.00066 0.00001 0.00000 0.00022 0.00022 -0.00045 D25 -2.18378 0.00030 0.00000 -0.00265 -0.00262 -2.18640 D26 -1.77492 -0.00030 0.00000 0.00072 0.00071 -1.77420 D27 1.31125 0.00003 0.00000 0.00829 0.00829 1.31954 D28 -2.16628 -0.00032 0.00000 0.00511 0.00511 -2.16117 D29 1.93379 -0.00003 0.00000 0.00224 0.00227 1.93606 D30 2.34266 -0.00064 0.00000 0.00561 0.00560 2.34826 D31 1.93789 0.00000 0.00000 -0.00258 -0.00251 1.93538 D32 -2.96505 0.00009 0.00000 0.00704 0.00706 -2.95799 D33 -0.02679 0.00025 0.00000 0.01753 0.01758 -0.00921 D34 -0.95885 -0.00006 0.00000 -0.00958 -0.00958 -0.96843 D35 1.97941 0.00010 0.00000 0.00091 0.00093 1.98034 D36 0.61476 0.00059 0.00000 -0.03004 -0.03005 0.58472 D37 -2.73016 0.00075 0.00000 -0.01955 -0.01954 -2.74969 D38 2.80590 -0.00035 0.00000 -0.00324 -0.00324 2.80266 D39 2.18246 -0.00030 0.00000 0.00324 0.00321 2.18567 D40 -0.00066 0.00001 0.00000 0.00022 0.00022 -0.00045 D41 1.77469 0.00033 0.00000 -0.00054 -0.00054 1.77415 D42 -1.31164 -0.00003 0.00000 -0.00839 -0.00839 -1.32003 D43 -1.93508 0.00002 0.00000 -0.00191 -0.00194 -1.93702 D44 2.16498 0.00033 0.00000 -0.00493 -0.00493 2.16005 D45 -2.34285 0.00064 0.00000 -0.00570 -0.00569 -2.34854 D46 1.01667 -0.00069 0.00000 0.00998 0.00986 1.02653 D47 -0.40703 -0.00128 0.00000 0.00251 0.00250 -0.40453 D48 0.00058 0.00002 0.00000 -0.00012 -0.00012 0.00046 D49 -0.05121 -0.00022 0.00000 0.00188 0.00186 -0.04936 D50 1.77365 0.00043 0.00000 -0.00914 -0.00917 1.76448 D51 -1.79462 -0.00089 0.00000 0.01303 0.01303 -1.78159 D52 0.47207 -0.00039 0.00000 -0.00556 -0.00555 0.46652 D53 0.00035 -0.00001 0.00000 -0.00011 -0.00011 0.00023 D54 0.40796 0.00129 0.00000 -0.00274 -0.00273 0.40522 D55 0.35616 0.00106 0.00000 -0.00075 -0.00076 0.35540 D56 2.18103 0.00171 0.00000 -0.01177 -0.01178 2.16925 D57 -1.38724 0.00039 0.00000 0.01041 0.01041 -1.37683 D58 0.87945 0.00089 0.00000 -0.00818 -0.00816 0.87129 D59 -0.35456 -0.00107 0.00000 0.00032 0.00034 -0.35423 D60 0.05305 0.00023 0.00000 -0.00230 -0.00228 0.05076 D61 0.00125 0.00000 0.00000 -0.00031 -0.00031 0.00094 D62 1.82612 0.00065 0.00000 -0.01133 -0.01133 1.81479 D63 -1.74215 -0.00067 0.00000 0.01084 0.01086 -1.73129 D64 0.52454 -0.00017 0.00000 -0.00774 -0.00771 0.51683 D65 -2.18057 -0.00171 0.00000 0.01186 0.01187 -2.16870 D66 -1.77295 -0.00041 0.00000 0.00923 0.00925 -1.76370 D67 -1.82475 -0.00064 0.00000 0.01122 0.01123 -1.81352 D68 0.00011 0.00001 0.00000 0.00020 0.00020 0.00032 D69 2.71503 -0.00131 0.00000 0.02238 0.02240 2.73743 D70 -1.30146 -0.00081 0.00000 0.00379 0.00382 -1.29764 D71 1.38702 -0.00037 0.00000 -0.01061 -0.01061 1.37641 D72 1.79463 0.00093 0.00000 -0.01323 -0.01323 1.78140 D73 1.74284 0.00069 0.00000 -0.01124 -0.01126 1.73158 D74 -2.71548 0.00134 0.00000 -0.02226 -0.02228 -2.73776 D75 -0.00056 0.00002 0.00000 -0.00009 -0.00009 -0.00065 D76 2.26612 0.00052 0.00000 -0.01867 -0.01866 2.24746 D77 -0.87853 -0.00088 0.00000 0.00801 0.00799 -0.87054 D78 -0.47092 0.00042 0.00000 0.00538 0.00537 -0.46555 D79 -0.52271 0.00018 0.00000 0.00737 0.00735 -0.51537 D80 1.30215 0.00084 0.00000 -0.00365 -0.00367 1.29847 D81 -2.26612 -0.00049 0.00000 0.01853 0.01852 -2.24760 D82 0.00057 0.00001 0.00000 -0.00006 -0.00006 0.00052 Item Value Threshold Converged? Maximum Force 0.007988 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.035515 0.001800 NO RMS Displacement 0.007176 0.001200 NO Predicted change in Energy= 3.240255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276861 -1.255352 0.700433 2 6 0 0.508786 -0.379133 1.419850 3 6 0 0.509068 -0.380059 -1.420360 4 6 0 -0.277164 -1.255328 -0.700501 5 1 0 -1.051431 -1.843522 1.218945 6 1 0 -1.052270 -1.843122 -1.218677 7 1 0 0.366448 -0.278325 -2.506154 8 1 0 0.366703 -0.278075 2.505790 9 6 0 -0.260122 1.446573 -0.690166 10 1 0 0.529843 1.977604 -1.243871 11 1 0 -1.189739 1.269498 -1.249859 12 6 0 -0.260440 1.446312 0.690726 13 1 0 0.529221 1.977467 1.244777 14 1 0 -1.190613 1.269595 1.249629 15 1 0 1.496471 -0.051213 1.059920 16 1 0 1.496768 -0.052213 -1.060483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379333 0.000000 3 C 2.425198 2.840209 0.000000 4 C 1.400935 2.425144 1.379295 0.000000 5 H 1.102160 2.149203 3.397471 2.151682 0.000000 6 H 2.151678 3.397349 2.149188 1.102178 2.437622 7 H 3.413302 3.929876 1.099837 2.151547 4.282124 8 H 2.151408 1.099849 3.930054 3.413194 2.473398 9 C 3.038823 2.894233 2.112207 2.701975 3.885306 10 H 3.857861 3.556692 2.364351 3.376146 4.813200 11 H 3.318411 3.567956 2.374038 2.740317 3.975552 12 C 2.701731 2.110823 2.895592 3.038857 3.424571 13 H 3.375973 2.363182 3.558270 3.858151 4.135104 14 H 2.740787 2.373865 3.569189 3.318529 3.116378 15 H 2.173450 1.101182 2.689775 2.773943 3.119209 16 H 2.773829 2.689802 1.101156 2.173455 3.859779 6 7 8 9 10 6 H 0.000000 7 H 2.473651 0.000000 8 H 4.281881 5.011945 0.000000 9 C 3.424750 2.581797 3.685303 0.000000 10 H 4.135416 2.590226 4.378888 1.101193 0.000000 11 H 3.115810 2.528982 4.349988 1.099454 1.859681 12 C 3.884995 3.686109 2.580945 1.380892 2.156266 13 H 4.813171 4.380020 2.589216 2.156134 2.488648 14 H 3.975007 4.350449 2.529517 2.158690 3.111075 15 H 3.859925 3.747721 1.848887 2.896857 3.218372 16 H 3.119291 1.848977 3.747848 2.338836 2.255822 11 12 13 14 15 11 H 0.000000 12 C 2.158872 0.000000 13 H 3.111150 1.101210 0.000000 14 H 2.499488 1.099465 1.859822 0.000000 15 H 3.780883 2.337866 2.255058 3.000157 0.000000 16 H 3.000017 2.898290 3.220244 3.782302 2.120403 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 1.249687 0.705406 0.277774 2 6 0 0.371799 1.421263 -0.509260 3 6 0 0.383929 -1.418920 -0.509174 4 6 0 1.255189 -0.695518 0.278258 5 1 0 1.834661 1.226329 1.053145 6 1 0 1.843875 -1.211275 1.054299 7 1 0 0.286268 -2.505090 -0.366563 8 1 0 0.266249 2.506814 -0.367467 9 6 0 -1.446704 -0.695843 0.257222 10 1 0 -1.974379 -1.251736 -0.533455 11 1 0 -1.268797 -1.254718 1.187172 12 6 0 -1.451890 0.685040 0.257361 13 1 0 -1.984059 1.236893 -0.533156 14 1 0 -1.278755 1.244751 1.187722 15 1 0 0.046762 1.059921 -1.497382 16 1 0 0.056126 -1.060462 -1.497403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3627409 3.8970078 2.4598244 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.3344833046 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=883512. SCF Done: E(RAM1) = 0.112035759649 A.U. after 12 cycles Convg = 0.5625D-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 -0.000523448 -0.000044680 -0.002314346 2 6 0.002428637 -0.002492705 0.001244564 3 6 0.002335697 -0.002397027 -0.001188307 4 6 -0.000455253 -0.000089976 0.002267594 5 1 0.000476714 -0.000395319 0.000097446 6 1 0.000485125 -0.000393947 -0.000094574 7 1 -0.000327377 0.000073871 0.000436336 8 1 -0.000340974 0.000102593 -0.000427487 9 6 -0.000516416 0.001736642 0.000065008 10 1 -0.001106883 0.001436516 0.000687227 11 1 -0.000790684 0.001502104 0.000707163 12 6 -0.000539235 0.001772916 -0.000121156 13 1 -0.001123268 0.001469081 -0.000671681 14 1 -0.000779953 0.001491328 -0.000682501 15 1 0.000394616 -0.001890932 -0.000480373 16 1 0.000382701 -0.001880467 0.000475086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492705 RMS 0.001186614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002014457 RMS 0.000376981 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 --- -0.04425 0.01222 0.01798 0.02132 0.02682 Eigenvalues --- 0.02748 0.03074 0.03643 0.03940 0.04619 Eigenvalues --- 0.04722 0.04915 0.05447 0.05603 0.05816 Eigenvalues --- 0.06012 0.06048 0.06471 0.07706 0.08723 Eigenvalues --- 0.09137 0.10573 0.10816 0.12495 0.12603 Eigenvalues --- 0.13026 0.13257 0.15828 0.24966 0.25168 Eigenvalues --- 0.27593 0.27963 0.28197 0.28639 0.28984 Eigenvalues --- 0.29505 0.33430 0.33431 0.36835 0.38541 Eigenvalues --- 0.40588 0.50081 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 R8 1 0.34288 0.33849 0.23080 0.22757 0.18236 D3 D36 R14 D69 D74 1 0.18056 -0.17909 0.17880 0.15732 -0.15717 RFO step: Lambda0=5.554238911D-05 Lambda=-5.15426602D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00736700 RMS(Int)= 0.00006707 Iteration 2 RMS(Cart)= 0.00004660 RMS(Int)= 0.00004022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60656 -0.00006 0.00000 0.00492 0.00491 2.61147 R2 2.64738 -0.00201 0.00000 -0.01047 -0.01045 2.63693 R3 2.08278 -0.00008 0.00000 0.00050 0.00050 2.08328 R4 5.10553 0.00052 0.00000 0.01380 0.01381 5.11934 R5 5.17934 0.00055 0.00000 0.04522 0.04522 5.22456 R6 2.07841 -0.00031 0.00000 -0.00066 -0.00062 2.07779 R7 3.98888 0.00087 0.00000 0.00242 0.00242 3.99130 R8 4.46577 0.00090 0.00000 0.02299 0.02298 4.48875 R9 4.48595 0.00103 0.00000 0.03415 0.03414 4.52009 R10 2.08093 -0.00024 0.00000 -0.00057 -0.00053 2.08040 R11 2.60649 -0.00010 0.00000 0.00470 0.00468 2.61117 R12 2.07839 -0.00032 0.00000 -0.00071 -0.00067 2.07772 R13 3.99149 0.00085 0.00000 0.00275 0.00275 3.99424 R14 4.46798 0.00089 0.00000 0.02292 0.02291 4.49089 R15 4.48628 0.00101 0.00000 0.03455 0.03454 4.52082 R16 2.08088 -0.00024 0.00000 -0.00064 -0.00061 2.08028 R17 2.08281 -0.00009 0.00000 0.00043 0.00043 2.08324 R18 5.10599 0.00052 0.00000 0.01423 0.01423 5.12023 R19 5.17845 0.00053 0.00000 0.04543 0.04543 5.22388 R20 4.87889 0.00008 0.00000 -0.01126 -0.01130 4.86759 R21 4.87728 0.00009 0.00000 -0.01186 -0.01189 4.86538 R22 2.08095 -0.00066 0.00000 -0.00177 -0.00176 2.07920 R23 2.07767 -0.00050 0.00000 -0.00069 -0.00067 2.07700 R24 2.60951 -0.00134 0.00000 0.00131 0.00128 2.61079 R25 4.41976 0.00116 0.00000 0.03557 0.03559 4.45535 R26 2.08098 -0.00065 0.00000 -0.00164 -0.00163 2.07935 R27 2.07769 -0.00048 0.00000 -0.00070 -0.00067 2.07702 R28 4.41793 0.00118 0.00000 0.03571 0.03572 4.45365 A1 2.11962 0.00006 0.00000 -0.00214 -0.00215 2.11746 A2 2.08739 -0.00009 0.00000 -0.00332 -0.00330 2.08409 A3 2.06044 0.00007 0.00000 0.00659 0.00656 2.06700 A4 1.56719 0.00007 0.00000 0.00132 0.00132 1.56850 A5 1.77245 -0.00010 0.00000 -0.00196 -0.00198 1.77047 A6 2.14076 -0.00004 0.00000 0.00394 0.00390 2.14466 A7 1.73459 0.00010 0.00000 0.00692 0.00696 1.74154 A8 2.09412 0.00005 0.00000 -0.00183 -0.00185 2.09227 A9 2.21400 -0.00036 0.00000 0.00117 0.00116 2.21517 A10 2.12889 -0.00060 0.00000 -0.00753 -0.00762 2.12127 A11 1.55343 -0.00011 0.00000 -0.00409 -0.00409 1.54935 A12 1.48520 -0.00006 0.00000 -0.00671 -0.00668 1.47851 A13 1.99460 0.00059 0.00000 0.00398 0.00397 1.99857 A14 0.80693 -0.00033 0.00000 -0.00574 -0.00575 0.80118 A15 1.23563 0.00062 0.00000 0.01944 0.01947 1.25510 A16 1.99526 0.00014 0.00000 0.01429 0.01431 2.00957 A17 2.09442 0.00003 0.00000 -0.00195 -0.00197 2.09245 A18 2.21284 -0.00034 0.00000 0.00128 0.00128 2.21412 A19 2.12899 -0.00058 0.00000 -0.00746 -0.00755 2.12145 A20 1.55339 -0.00010 0.00000 -0.00388 -0.00388 1.54951 A21 1.48453 -0.00004 0.00000 -0.00638 -0.00635 1.47818 A22 1.99481 0.00059 0.00000 0.00401 0.00400 1.99880 A23 0.80662 -0.00032 0.00000 -0.00568 -0.00570 0.80093 A24 1.23538 0.00061 0.00000 0.01924 0.01927 1.25465 A25 1.99490 0.00014 0.00000 0.01408 0.01410 2.00901 A26 2.11974 0.00004 0.00000 -0.00226 -0.00228 2.11747 A27 2.06041 0.00008 0.00000 0.00662 0.00659 2.06700 A28 1.56699 0.00006 0.00000 0.00101 0.00100 1.56798 A29 1.77273 -0.00012 0.00000 -0.00245 -0.00247 1.77025 A30 2.08739 -0.00008 0.00000 -0.00331 -0.00328 2.08411 A31 2.14066 -0.00004 0.00000 0.00398 0.00395 2.14461 A32 1.73445 0.00011 0.00000 0.00698 0.00702 1.74146 A33 1.92370 -0.00015 0.00000 -0.00248 -0.00249 1.92121 A34 0.83761 -0.00013 0.00000 -0.00022 -0.00024 0.83737 A35 2.07695 0.00016 0.00000 0.01034 0.01035 2.08731 A36 1.57443 -0.00006 0.00000 -0.00117 -0.00116 1.57327 A37 0.88062 -0.00037 0.00000 -0.00536 -0.00537 0.87525 A38 1.36373 0.00027 0.00000 0.01169 0.01174 1.37547 A39 1.30729 0.00036 0.00000 0.01407 0.01414 1.32143 A40 2.35084 -0.00020 0.00000 -0.00088 -0.00089 2.34995 A41 0.76439 -0.00003 0.00000 -0.00007 -0.00013 0.76426 A42 2.01336 0.00036 0.00000 0.00115 0.00094 2.01430 A43 2.09795 -0.00013 0.00000 -0.00651 -0.00657 2.09139 A44 1.25617 0.00054 0.00000 0.01397 0.01397 1.27014 A45 2.10463 -0.00032 0.00000 -0.00443 -0.00455 2.10008 A46 2.03905 0.00018 0.00000 0.01392 0.01393 2.05299 A47 1.72985 -0.00031 0.00000 -0.00279 -0.00273 1.72712 A48 0.83772 -0.00011 0.00000 -0.00005 -0.00007 0.83766 A49 1.57458 -0.00007 0.00000 -0.00116 -0.00115 1.57343 A50 2.07702 0.00017 0.00000 0.01061 0.01063 2.08765 A51 0.88080 -0.00037 0.00000 -0.00527 -0.00528 0.87552 A52 1.92357 -0.00015 0.00000 -0.00241 -0.00242 1.92115 A53 2.35086 -0.00019 0.00000 -0.00072 -0.00072 2.35014 A54 1.36350 0.00027 0.00000 0.01179 0.01184 1.37534 A55 1.30849 0.00035 0.00000 0.01386 0.01393 1.32242 A56 0.76464 -0.00003 0.00000 0.00000 -0.00005 0.76459 A57 2.09772 -0.00012 0.00000 -0.00659 -0.00665 2.09107 A58 2.10431 -0.00030 0.00000 -0.00409 -0.00421 2.10011 A59 1.72933 -0.00031 0.00000 -0.00275 -0.00269 1.72664 A60 2.01356 0.00033 0.00000 0.00076 0.00054 2.01410 A61 1.25625 0.00054 0.00000 0.01414 0.01414 1.27040 A62 2.04043 0.00017 0.00000 0.01384 0.01385 2.05427 D1 2.95851 -0.00018 0.00000 -0.00675 -0.00675 2.95176 D2 0.96809 0.00029 0.00000 0.00055 0.00056 0.96865 D3 -0.58604 0.00009 0.00000 -0.02165 -0.02160 -0.60764 D4 0.01037 -0.00048 0.00000 -0.01430 -0.01429 -0.00391 D5 -1.98005 -0.00001 0.00000 -0.00700 -0.00697 -1.98702 D6 2.74901 -0.00021 0.00000 -0.02920 -0.02913 2.71987 D7 0.00112 -0.00001 0.00000 -0.00030 -0.00030 0.00082 D8 -2.95054 -0.00027 0.00000 -0.00629 -0.00631 -2.95685 D9 -0.72454 -0.00024 0.00000 0.00185 0.00185 -0.72269 D10 -1.07764 -0.00019 0.00000 0.00305 0.00307 -1.07456 D11 2.95214 0.00026 0.00000 0.00609 0.00612 2.95826 D12 0.00049 0.00000 0.00000 0.00010 0.00011 0.00059 D13 2.22648 0.00003 0.00000 0.00824 0.00826 2.23475 D14 1.87339 0.00008 0.00000 0.00945 0.00949 1.88288 D15 0.72589 0.00023 0.00000 -0.00220 -0.00219 0.72369 D16 -2.22577 -0.00003 0.00000 -0.00819 -0.00821 -2.23397 D17 0.00023 0.00000 0.00000 -0.00005 -0.00005 0.00018 D18 -0.35287 0.00006 0.00000 0.00115 0.00118 -0.35169 D19 1.07923 0.00017 0.00000 -0.00347 -0.00349 1.07574 D20 -1.87242 -0.00009 0.00000 -0.00946 -0.00950 -1.88192 D21 0.35357 -0.00006 0.00000 -0.00132 -0.00135 0.35223 D22 0.00048 0.00000 0.00000 -0.00012 -0.00012 0.00036 D23 -2.80292 0.00008 0.00000 -0.00111 -0.00111 -2.80402 D24 -0.00045 0.00000 0.00000 0.00009 0.00009 -0.00035 D25 -2.18640 0.00013 0.00000 0.00465 0.00472 -2.18168 D26 -1.77420 0.00028 0.00000 0.00184 0.00176 -1.77244 D27 1.31954 -0.00005 0.00000 -0.01210 -0.01212 1.30743 D28 -2.16117 -0.00013 0.00000 -0.01090 -0.01091 -2.17209 D29 1.93606 0.00000 0.00000 -0.00635 -0.00629 1.92977 D30 2.34826 0.00015 0.00000 -0.00915 -0.00925 2.33901 D31 1.93538 0.00023 0.00000 0.00070 0.00076 1.93614 D32 -2.95799 0.00017 0.00000 0.00689 0.00689 -2.95110 D33 -0.00921 0.00045 0.00000 0.01403 0.01402 0.00480 D34 -0.96843 -0.00028 0.00000 -0.00009 -0.00010 -0.96853 D35 1.98034 0.00000 0.00000 0.00705 0.00702 1.98737 D36 0.58472 -0.00007 0.00000 0.02195 0.02189 0.60661 D37 -2.74969 0.00021 0.00000 0.02908 0.02902 -2.72068 D38 2.80266 -0.00008 0.00000 0.00128 0.00129 2.80395 D39 2.18567 -0.00014 0.00000 -0.00448 -0.00455 2.18112 D40 -0.00045 0.00000 0.00000 0.00009 0.00009 -0.00035 D41 1.77415 -0.00029 0.00000 -0.00168 -0.00160 1.77255 D42 -1.32003 0.00005 0.00000 0.01209 0.01210 -1.30793 D43 -1.93702 0.00000 0.00000 0.00632 0.00627 -1.93076 D44 2.16005 0.00014 0.00000 0.01090 0.01091 2.17096 D45 -2.34854 -0.00016 0.00000 0.00913 0.00921 -2.33932 D46 1.02653 -0.00021 0.00000 -0.00669 -0.00673 1.01980 D47 -0.40453 0.00003 0.00000 0.00027 0.00027 -0.40426 D48 0.00046 0.00000 0.00000 0.00004 0.00004 0.00050 D49 -0.04936 0.00000 0.00000 -0.00127 -0.00128 -0.05064 D50 1.76448 0.00013 0.00000 0.00980 0.00979 1.77427 D51 -1.78159 -0.00007 0.00000 -0.01839 -0.01838 -1.79997 D52 0.46652 -0.00032 0.00000 -0.00499 -0.00500 0.46152 D53 0.00023 0.00000 0.00000 -0.00005 -0.00005 0.00018 D54 0.40522 -0.00003 0.00000 -0.00028 -0.00028 0.40494 D55 0.35540 -0.00003 0.00000 -0.00159 -0.00160 0.35380 D56 2.16925 0.00010 0.00000 0.00948 0.00946 2.17871 D57 -1.37683 -0.00010 0.00000 -0.01872 -0.01870 -1.39553 D58 0.87129 -0.00035 0.00000 -0.00532 -0.00533 0.86596 D59 -0.35423 0.00003 0.00000 0.00160 0.00160 -0.35262 D60 0.05076 0.00000 0.00000 0.00137 0.00138 0.05214 D61 0.00094 0.00000 0.00000 0.00005 0.00005 0.00100 D62 1.81479 0.00013 0.00000 0.01113 0.01112 1.82590 D63 -1.73129 -0.00007 0.00000 -0.01707 -0.01705 -1.74834 D64 0.51683 -0.00032 0.00000 -0.00367 -0.00367 0.51316 D65 -2.16870 -0.00010 0.00000 -0.00927 -0.00926 -2.17795 D66 -1.76370 -0.00013 0.00000 -0.00950 -0.00948 -1.77319 D67 -1.81352 -0.00013 0.00000 -0.01082 -0.01081 -1.82433 D68 0.00032 0.00000 0.00000 0.00026 0.00026 0.00058 D69 2.73743 -0.00020 0.00000 -0.02794 -0.02791 2.70952 D70 -1.29764 -0.00045 0.00000 -0.01454 -0.01453 -1.31217 D71 1.37641 0.00010 0.00000 0.01855 0.01854 1.39494 D72 1.78140 0.00007 0.00000 0.01832 0.01831 1.79971 D73 1.73158 0.00007 0.00000 0.01701 0.01699 1.74857 D74 -2.73776 0.00020 0.00000 0.02808 0.02805 -2.70971 D75 -0.00065 0.00000 0.00000 -0.00012 -0.00012 -0.00077 D76 2.24746 -0.00025 0.00000 0.01328 0.01326 2.26072 D77 -0.87054 0.00035 0.00000 0.00530 0.00531 -0.86523 D78 -0.46555 0.00032 0.00000 0.00507 0.00508 -0.46046 D79 -0.51537 0.00032 0.00000 0.00376 0.00376 -0.51160 D80 1.29847 0.00045 0.00000 0.01483 0.01482 1.31330 D81 -2.24760 0.00025 0.00000 -0.01336 -0.01334 -2.26094 D82 0.00052 0.00000 0.00000 0.00004 0.00004 0.00055 Item Value Threshold Converged? Maximum Force 0.002014 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.036505 0.001800 NO RMS Displacement 0.007375 0.001200 NO Predicted change in Energy=-2.353838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276674 -1.260758 0.697573 2 6 0 0.509323 -0.379777 1.415773 3 6 0 0.509598 -0.380805 -1.416323 4 6 0 -0.276850 -1.260895 -0.697831 5 1 0 -1.043560 -1.853710 1.222576 6 1 0 -1.044205 -1.853484 -1.222519 7 1 0 0.362521 -0.274470 -2.500723 8 1 0 0.362708 -0.273933 2.500322 9 6 0 -0.261216 1.448556 -0.690479 10 1 0 0.525853 1.988873 -1.237434 11 1 0 -1.196083 1.287936 -1.245683 12 6 0 -0.261530 1.448229 0.691093 13 1 0 0.525181 1.988880 1.238401 14 1 0 -1.196766 1.288066 1.245827 15 1 0 1.503093 -0.070530 1.056926 16 1 0 1.503274 -0.071469 -1.057498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381929 0.000000 3 C 2.420970 2.832096 0.000000 4 C 1.395404 2.421107 1.381770 0.000000 5 H 1.102422 2.149709 3.397872 2.151101 0.000000 6 H 2.151089 3.397918 2.149569 1.102404 2.445095 7 H 3.407409 3.920661 1.099483 2.152266 4.281824 8 H 2.152333 1.099521 3.920855 3.407537 2.471016 9 C 3.044225 2.893584 2.113662 2.709507 3.895742 10 H 3.866316 3.556723 2.376476 3.390648 4.824950 11 H 3.334276 3.573936 2.392313 2.764357 3.998187 12 C 2.709037 2.112104 2.895031 3.044454 3.434654 13 H 3.390518 2.375342 3.558541 3.866948 4.150505 14 H 2.764716 2.391929 3.575451 3.334855 3.145595 15 H 2.171024 1.100901 2.683331 2.768454 3.113296 16 H 2.768194 2.683292 1.100835 2.170930 3.855059 6 7 8 9 10 6 H 0.000000 7 H 2.471026 0.000000 8 H 4.281814 5.001045 0.000000 9 C 3.435055 2.575820 3.679329 0.000000 10 H 4.150784 2.597171 4.372382 1.100263 0.000000 11 H 3.145174 2.538795 4.347622 1.099102 1.859151 12 C 3.895613 3.680329 2.574651 1.381572 2.152088 13 H 4.825232 4.373815 2.595990 2.151964 2.475835 14 H 3.998167 4.348509 2.538810 2.156454 3.102439 15 H 3.855324 3.741573 1.850740 2.910985 3.234228 16 H 3.113272 1.850791 3.741652 2.357669 2.287518 11 12 13 14 15 11 H 0.000000 12 C 2.156428 0.000000 13 H 3.102378 1.100347 0.000000 14 H 2.491510 1.099113 1.859112 0.000000 15 H 3.799077 2.356769 2.287010 3.028317 0.000000 16 H 3.028188 2.912316 3.236179 3.800507 2.114424 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 1.253033 0.703193 0.281161 2 6 0 0.372329 1.417384 -0.508789 3 6 0 0.385904 -1.414679 -0.508652 4 6 0 1.259351 -0.692197 0.281537 5 1 0 1.840290 1.230913 1.050559 6 1 0 1.850893 -1.214160 1.051555 7 1 0 0.283730 -2.499522 -0.361886 8 1 0 0.261040 2.501472 -0.362795 9 6 0 -1.450012 -0.696852 0.254042 10 1 0 -1.984449 -1.246293 -0.535305 11 1 0 -1.291028 -1.251222 1.189683 12 6 0 -1.455807 0.684708 0.254159 13 1 0 -1.995427 1.229518 -0.534990 14 1 0 -1.302199 1.240263 1.190007 15 1 0 0.069028 1.057048 -1.503851 16 1 0 0.079334 -1.057352 -1.503724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787504 3.8736550 2.4563930 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2706447547 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=883512. SCF Done: E(RAM1) = 0.111723971521 A.U. after 11 cycles Convg = 0.8423D-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 -0.000719157 -0.000248067 0.001327253 2 6 0.000856089 0.000345796 0.000564416 3 6 0.000837877 0.000491887 -0.000597677 4 6 -0.000725864 -0.000301766 -0.001256442 5 1 0.000272021 -0.000179332 -0.000221372 6 1 0.000264573 -0.000201673 0.000216926 7 1 -0.000076592 0.000035251 0.000237257 8 1 -0.000091855 0.000043596 -0.000252388 9 6 0.000477695 -0.000758494 -0.002309107 10 1 -0.000409843 0.000954864 -0.000185832 11 1 -0.000548229 0.000589788 0.000152485 12 6 0.000520020 -0.000675851 0.002304614 13 1 -0.000435608 0.000960462 0.000177671 14 1 -0.000556447 0.000572978 -0.000160036 15 1 0.000159658 -0.000824157 -0.000338299 16 1 0.000175660 -0.000805281 0.000340531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309107 RMS 0.000719391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002062158 RMS 0.000234795 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 --- -0.04270 0.01217 0.01363 0.02128 0.02682 Eigenvalues --- 0.02724 0.03055 0.03612 0.03945 0.04543 Eigenvalues --- 0.04749 0.04924 0.05444 0.05600 0.05852 Eigenvalues --- 0.06015 0.06034 0.06477 0.07737 0.08749 Eigenvalues --- 0.09136 0.10537 0.10791 0.12542 0.12603 Eigenvalues --- 0.12964 0.13246 0.15865 0.24961 0.25140 Eigenvalues --- 0.27520 0.28001 0.28163 0.28629 0.28955 Eigenvalues --- 0.29436 0.33430 0.33431 0.36889 0.38526 Eigenvalues --- 0.40567 0.50050 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.33694 0.33326 0.23480 0.23194 0.18383 D36 R8 R14 D69 D74 1 -0.18273 0.17001 0.16695 0.16497 -0.16491 RFO step: Lambda0=6.875452970D-06 Lambda=-1.14696119D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00374166 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 0.00044 0.00000 0.00048 0.00047 2.61194 R2 2.63693 0.00134 0.00000 0.00433 0.00433 2.64126 R3 2.08328 -0.00020 0.00000 -0.00067 -0.00067 2.08260 R4 5.11934 0.00009 0.00000 0.01106 0.01106 5.13039 R5 5.22456 0.00015 0.00000 0.02004 0.02005 5.24460 R6 2.07779 -0.00014 0.00000 -0.00107 -0.00106 2.07673 R7 3.99130 -0.00003 0.00000 0.01339 0.01338 4.00468 R8 4.48875 0.00023 0.00000 0.02005 0.02005 4.50880 R9 4.52009 0.00029 0.00000 0.02349 0.02350 4.54359 R10 2.08040 -0.00005 0.00000 -0.00030 -0.00031 2.08009 R11 2.61117 0.00051 0.00000 0.00069 0.00069 2.61185 R12 2.07772 -0.00013 0.00000 -0.00102 -0.00101 2.07671 R13 3.99424 -0.00005 0.00000 0.01246 0.01246 4.00670 R14 4.49089 0.00021 0.00000 0.01928 0.01928 4.51017 R15 4.52082 0.00026 0.00000 0.02318 0.02319 4.54400 R16 2.08028 -0.00004 0.00000 -0.00025 -0.00026 2.08002 R17 2.08324 -0.00018 0.00000 -0.00062 -0.00062 2.08262 R18 5.12023 0.00010 0.00000 0.01107 0.01106 5.13129 R19 5.22388 0.00017 0.00000 0.02056 0.02056 5.24444 R20 4.86759 -0.00010 0.00000 0.00316 0.00315 4.87074 R21 4.86538 -0.00010 0.00000 0.00355 0.00355 4.86893 R22 2.07920 0.00022 0.00000 0.00071 0.00071 2.07990 R23 2.07700 0.00009 0.00000 0.00091 0.00091 2.07791 R24 2.61079 0.00206 0.00000 0.00378 0.00378 2.61457 R25 4.45535 0.00030 0.00000 0.02048 0.02049 4.47584 R26 2.07935 0.00019 0.00000 0.00066 0.00066 2.08001 R27 2.07702 0.00009 0.00000 0.00091 0.00091 2.07793 R28 4.45365 0.00030 0.00000 0.02111 0.02112 4.47477 A1 2.11746 0.00003 0.00000 -0.00054 -0.00055 2.11691 A2 2.08409 0.00007 0.00000 0.00034 0.00033 2.08442 A3 2.06700 -0.00008 0.00000 0.00115 0.00115 2.06814 A4 1.56850 0.00007 0.00000 -0.00010 -0.00010 1.56840 A5 1.77047 0.00000 0.00000 -0.00162 -0.00162 1.76885 A6 2.14466 0.00007 0.00000 0.00262 0.00262 2.14728 A7 1.74154 0.00007 0.00000 0.00387 0.00387 1.74542 A8 2.09227 -0.00001 0.00000 0.00035 0.00034 2.09261 A9 2.21517 -0.00005 0.00000 -0.00232 -0.00232 2.21284 A10 2.12127 -0.00037 0.00000 -0.00424 -0.00424 2.11703 A11 1.54935 -0.00004 0.00000 -0.00404 -0.00404 1.54530 A12 1.47851 0.00005 0.00000 -0.00274 -0.00274 1.47578 A13 1.99857 0.00034 0.00000 0.00395 0.00396 2.00253 A14 0.80118 0.00002 0.00000 -0.00417 -0.00416 0.79702 A15 1.25510 0.00034 0.00000 0.00843 0.00842 1.26352 A16 2.00957 0.00024 0.00000 0.00319 0.00320 2.01277 A17 2.09245 -0.00001 0.00000 0.00022 0.00021 2.09266 A18 2.21412 -0.00005 0.00000 -0.00189 -0.00190 2.21223 A19 2.12145 -0.00038 0.00000 -0.00427 -0.00427 2.11718 A20 1.54951 -0.00003 0.00000 -0.00384 -0.00384 1.54567 A21 1.47818 0.00006 0.00000 -0.00252 -0.00252 1.47566 A22 1.99880 0.00034 0.00000 0.00383 0.00385 2.00265 A23 0.80093 0.00003 0.00000 -0.00403 -0.00402 0.79691 A24 1.25465 0.00034 0.00000 0.00839 0.00839 1.26303 A25 2.00901 0.00024 0.00000 0.00331 0.00331 2.01232 A26 2.11747 0.00004 0.00000 -0.00054 -0.00054 2.11692 A27 2.06700 -0.00008 0.00000 0.00109 0.00108 2.06808 A28 1.56798 0.00007 0.00000 0.00001 0.00000 1.56799 A29 1.77025 0.00002 0.00000 -0.00162 -0.00162 1.76863 A30 2.08411 0.00006 0.00000 0.00034 0.00034 2.08446 A31 2.14461 0.00007 0.00000 0.00263 0.00263 2.14724 A32 1.74146 0.00007 0.00000 0.00392 0.00392 1.74538 A33 1.92121 -0.00001 0.00000 -0.00140 -0.00140 1.91981 A34 0.83737 0.00007 0.00000 -0.00135 -0.00135 0.83602 A35 2.08731 0.00020 0.00000 0.00339 0.00339 2.09069 A36 1.57327 -0.00008 0.00000 -0.00001 -0.00001 1.57326 A37 0.87525 -0.00004 0.00000 -0.00384 -0.00383 0.87142 A38 1.37547 0.00006 0.00000 0.00332 0.00333 1.37879 A39 1.32143 0.00018 0.00000 0.00618 0.00619 1.32762 A40 2.34995 -0.00003 0.00000 -0.00148 -0.00148 2.34847 A41 0.76426 0.00005 0.00000 -0.00088 -0.00088 0.76338 A42 2.01430 0.00003 0.00000 -0.00136 -0.00139 2.01291 A43 2.09139 0.00006 0.00000 0.00011 0.00010 2.09149 A44 1.27014 0.00028 0.00000 0.00782 0.00782 1.27796 A45 2.10008 -0.00017 0.00000 -0.00252 -0.00253 2.09755 A46 2.05299 0.00016 0.00000 0.00460 0.00460 2.05758 A47 1.72712 -0.00014 0.00000 -0.00221 -0.00220 1.72491 A48 0.83766 0.00006 0.00000 -0.00140 -0.00140 0.83626 A49 1.57343 -0.00006 0.00000 0.00010 0.00010 1.57353 A50 2.08765 0.00019 0.00000 0.00337 0.00337 2.09102 A51 0.87552 -0.00005 0.00000 -0.00393 -0.00392 0.87160 A52 1.92115 -0.00001 0.00000 -0.00130 -0.00130 1.91985 A53 2.35014 -0.00003 0.00000 -0.00140 -0.00140 2.34874 A54 1.37534 0.00006 0.00000 0.00330 0.00330 1.37864 A55 1.32242 0.00019 0.00000 0.00593 0.00594 1.32836 A56 0.76459 0.00004 0.00000 -0.00095 -0.00096 0.76363 A57 2.09107 0.00005 0.00000 0.00021 0.00020 2.09127 A58 2.10011 -0.00018 0.00000 -0.00247 -0.00248 2.09763 A59 1.72664 -0.00014 0.00000 -0.00208 -0.00207 1.72456 A60 2.01410 0.00005 0.00000 -0.00146 -0.00149 2.01261 A61 1.27040 0.00029 0.00000 0.00792 0.00791 1.27831 A62 2.05427 0.00016 0.00000 0.00424 0.00424 2.05851 D1 2.95176 0.00001 0.00000 -0.00359 -0.00359 2.94818 D2 0.96865 0.00013 0.00000 0.00462 0.00461 0.97325 D3 -0.60764 -0.00003 0.00000 -0.00250 -0.00250 -0.61013 D4 -0.00391 -0.00010 0.00000 -0.00966 -0.00966 -0.01357 D5 -1.98702 0.00002 0.00000 -0.00146 -0.00147 -1.98849 D6 2.71987 -0.00014 0.00000 -0.00858 -0.00857 2.71130 D7 0.00082 -0.00001 0.00000 -0.00043 -0.00043 0.00039 D8 -2.95685 -0.00013 0.00000 -0.00605 -0.00605 -2.96290 D9 -0.72269 -0.00002 0.00000 -0.00240 -0.00240 -0.72509 D10 -1.07456 -0.00006 0.00000 -0.00196 -0.00195 -1.07652 D11 2.95826 0.00012 0.00000 0.00551 0.00551 2.96377 D12 0.00059 0.00000 0.00000 -0.00011 -0.00011 0.00048 D13 2.23475 0.00010 0.00000 0.00354 0.00354 2.23829 D14 1.88288 0.00006 0.00000 0.00398 0.00399 1.88686 D15 0.72369 0.00002 0.00000 0.00192 0.00192 0.72561 D16 -2.23397 -0.00010 0.00000 -0.00370 -0.00370 -2.23768 D17 0.00018 0.00000 0.00000 -0.00005 -0.00005 0.00013 D18 -0.35169 -0.00004 0.00000 0.00039 0.00039 -0.35130 D19 1.07574 0.00006 0.00000 0.00144 0.00143 1.07718 D20 -1.88192 -0.00006 0.00000 -0.00418 -0.00418 -1.88611 D21 0.35223 0.00005 0.00000 -0.00053 -0.00053 0.35170 D22 0.00036 0.00001 0.00000 -0.00009 -0.00009 0.00027 D23 -2.80402 0.00006 0.00000 0.00084 0.00085 -2.80318 D24 -0.00035 0.00000 0.00000 0.00010 0.00010 -0.00025 D25 -2.18168 -0.00010 0.00000 -0.00158 -0.00158 -2.18326 D26 -1.77244 0.00013 0.00000 0.00226 0.00226 -1.77018 D27 1.30743 0.00007 0.00000 -0.00170 -0.00169 1.30573 D28 -2.17209 0.00001 0.00000 -0.00244 -0.00244 -2.17453 D29 1.92977 -0.00009 0.00000 -0.00412 -0.00412 1.92565 D30 2.33901 0.00014 0.00000 -0.00028 -0.00028 2.33873 D31 1.93614 0.00011 0.00000 0.00141 0.00142 1.93756 D32 -2.95110 -0.00001 0.00000 0.00335 0.00335 -2.94774 D33 0.00480 0.00009 0.00000 0.00910 0.00910 0.01390 D34 -0.96853 -0.00012 0.00000 -0.00426 -0.00425 -0.97278 D35 1.98737 -0.00001 0.00000 0.00149 0.00149 1.98886 D36 0.60661 0.00003 0.00000 0.00305 0.00305 0.60965 D37 -2.72068 0.00014 0.00000 0.00880 0.00879 -2.71189 D38 2.80395 -0.00006 0.00000 -0.00070 -0.00070 2.80324 D39 2.18112 0.00009 0.00000 0.00158 0.00158 2.18270 D40 -0.00035 0.00000 0.00000 0.00010 0.00010 -0.00025 D41 1.77255 -0.00012 0.00000 -0.00215 -0.00215 1.77040 D42 -1.30793 -0.00008 0.00000 0.00184 0.00184 -1.30609 D43 -1.93076 0.00008 0.00000 0.00412 0.00412 -1.92663 D44 2.17096 -0.00002 0.00000 0.00264 0.00264 2.17360 D45 -2.33932 -0.00013 0.00000 0.00038 0.00039 -2.33894 D46 1.01980 -0.00015 0.00000 -0.00270 -0.00271 1.01710 D47 -0.40426 -0.00008 0.00000 0.00026 0.00026 -0.40400 D48 0.00050 0.00000 0.00000 -0.00006 -0.00006 0.00044 D49 -0.05064 -0.00001 0.00000 0.00006 0.00006 -0.05057 D50 1.77427 0.00013 0.00000 0.00453 0.00453 1.77880 D51 -1.79997 -0.00009 0.00000 -0.00563 -0.00562 -1.80559 D52 0.46152 -0.00013 0.00000 -0.00346 -0.00345 0.45807 D53 0.00018 0.00000 0.00000 -0.00005 -0.00005 0.00013 D54 0.40494 0.00008 0.00000 -0.00037 -0.00037 0.40458 D55 0.35380 0.00007 0.00000 -0.00025 -0.00025 0.35356 D56 2.17871 0.00021 0.00000 0.00422 0.00422 2.18293 D57 -1.39553 0.00000 0.00000 -0.00594 -0.00593 -1.40146 D58 0.86596 -0.00004 0.00000 -0.00377 -0.00376 0.86220 D59 -0.35262 -0.00007 0.00000 0.00010 0.00010 -0.35253 D60 0.05214 0.00001 0.00000 -0.00022 -0.00022 0.05192 D61 0.00100 0.00000 0.00000 -0.00010 -0.00010 0.00090 D62 1.82590 0.00014 0.00000 0.00437 0.00437 1.83027 D63 -1.74834 -0.00008 0.00000 -0.00579 -0.00578 -1.75412 D64 0.51316 -0.00012 0.00000 -0.00362 -0.00361 0.50954 D65 -2.17795 -0.00021 0.00000 -0.00422 -0.00422 -2.18218 D66 -1.77319 -0.00013 0.00000 -0.00454 -0.00454 -1.77773 D67 -1.82433 -0.00014 0.00000 -0.00442 -0.00442 -1.82875 D68 0.00058 0.00000 0.00000 0.00005 0.00005 0.00062 D69 2.70952 -0.00021 0.00000 -0.01011 -0.01010 2.69942 D70 -1.31217 -0.00025 0.00000 -0.00794 -0.00793 -1.32010 D71 1.39494 0.00001 0.00000 0.00607 0.00607 1.40101 D72 1.79971 0.00009 0.00000 0.00575 0.00575 1.80546 D73 1.74857 0.00008 0.00000 0.00587 0.00587 1.75444 D74 -2.70971 0.00022 0.00000 0.01034 0.01034 -2.69938 D75 -0.00077 0.00000 0.00000 0.00019 0.00019 -0.00058 D76 2.26072 -0.00004 0.00000 0.00236 0.00236 2.26308 D77 -0.86523 0.00004 0.00000 0.00358 0.00357 -0.86166 D78 -0.46046 0.00011 0.00000 0.00326 0.00325 -0.45721 D79 -0.51160 0.00011 0.00000 0.00338 0.00338 -0.50823 D80 1.31330 0.00024 0.00000 0.00785 0.00784 1.32114 D81 -2.26094 0.00003 0.00000 -0.00231 -0.00231 -2.26325 D82 0.00055 -0.00001 0.00000 -0.00014 -0.00014 0.00041 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.019106 0.001800 NO RMS Displacement 0.003743 0.001200 NO Predicted change in Energy=-5.425718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276916 -1.262932 0.698777 2 6 0 0.511269 -0.383129 1.416506 3 6 0 0.511415 -0.383771 -1.416912 4 6 0 -0.276997 -1.263079 -0.698917 5 1 0 -1.040819 -1.858272 1.224675 6 1 0 -1.041282 -1.858186 -1.224543 7 1 0 0.363097 -0.274330 -2.500290 8 1 0 0.363277 -0.273840 2.499955 9 6 0 -0.262195 1.452231 -0.691579 10 1 0 0.522644 1.996230 -1.238842 11 1 0 -1.199789 1.296735 -1.244590 12 6 0 -0.262466 1.451909 0.691993 13 1 0 0.521955 1.996236 1.239641 14 1 0 -1.200331 1.296707 1.244647 15 1 0 1.505848 -0.080641 1.054657 16 1 0 1.505956 -0.081160 -1.055179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382180 0.000000 3 C 2.422918 2.833418 0.000000 4 C 1.397694 2.422951 1.382134 0.000000 5 H 1.102065 2.149843 3.400231 2.153575 0.000000 6 H 2.153542 3.400198 2.149831 1.102073 2.449218 7 H 3.408956 3.921107 1.098946 2.152276 4.284299 8 H 2.152299 1.098957 3.921209 3.409007 2.471488 9 C 3.050478 2.900141 2.120256 2.715361 3.903552 10 H 3.875023 3.565438 2.386680 3.399124 4.834307 11 H 3.343690 3.582052 2.404582 2.775239 4.009565 12 C 2.714888 2.119186 2.901050 3.050574 3.441930 13 H 3.398956 2.385953 3.566766 3.875496 4.159293 14 H 2.775323 2.404362 3.583012 3.344023 3.159072 15 H 2.168573 1.100737 2.681313 2.766174 3.110369 16 H 2.766149 2.681383 1.100698 2.168589 3.852522 6 7 8 9 10 6 H 0.000000 7 H 2.471520 0.000000 8 H 4.284253 5.000245 0.000000 9 C 3.442366 2.577487 3.681905 0.000000 10 H 4.159638 2.602335 4.376896 1.100638 0.000000 11 H 3.158963 2.547084 4.351034 1.099583 1.859059 12 C 3.903382 3.682648 2.576527 1.383572 2.154253 13 H 4.834509 4.378103 2.601310 2.154169 2.478483 14 H 4.009431 4.351668 2.547015 2.157141 3.102529 15 H 3.852569 3.739123 1.852479 2.919763 3.246571 16 H 3.110454 1.852508 3.739227 2.368512 2.305685 11 12 13 14 15 11 H 0.000000 12 C 2.157083 0.000000 13 H 3.102436 1.100694 0.000000 14 H 2.489237 1.099593 1.858934 0.000000 15 H 3.808434 2.367946 2.305576 3.042464 0.000000 16 H 3.042289 2.920655 3.248081 3.809423 2.109836 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 1.255419 0.702212 0.284428 2 6 0 0.378931 1.417491 -0.509655 3 6 0 0.387216 -1.415915 -0.509482 4 6 0 1.259336 -0.695477 0.284666 5 1 0 1.844258 1.229785 1.052206 6 1 0 1.850774 -1.219424 1.052940 7 1 0 0.279716 -2.499570 -0.361773 8 1 0 0.265740 2.500655 -0.362512 9 6 0 -1.455827 -0.695466 0.251852 10 1 0 -1.993129 -1.244268 -0.536517 11 1 0 -1.305062 -1.247968 1.190518 12 6 0 -1.459238 0.688102 0.251971 13 1 0 -1.999825 1.234206 -0.536104 14 1 0 -1.311752 1.241260 1.190784 15 1 0 0.084024 1.054735 -1.506178 16 1 0 0.090235 -1.055092 -1.506048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718932 3.8540763 2.4479524 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1469630638 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=883512. SCF Done: E(RAM1) = 0.111670957149 A.U. after 11 cycles Convg = 0.4995D-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 0.000054639 0.000351887 -0.000188433 2 6 -0.000041718 -0.000336812 -0.000415514 3 6 -0.000083425 -0.000296367 0.000419053 4 6 0.000056380 0.000366645 0.000197501 5 1 -0.000056402 -0.000042129 -0.000349092 6 1 -0.000044581 -0.000050121 0.000346085 7 1 0.000064523 0.000052879 -0.000002115 8 1 0.000057279 0.000052392 0.000003267 9 6 0.000334253 -0.000117740 0.000717226 10 1 -0.000352816 0.000110034 0.000012212 11 1 0.000070567 -0.000050410 0.000211772 12 6 0.000360285 -0.000028907 -0.000710837 13 1 -0.000357669 0.000106985 -0.000019869 14 1 0.000061142 -0.000069237 -0.000225551 15 1 -0.000063610 -0.000027964 -0.000191875 16 1 -0.000058847 -0.000021135 0.000196171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717226 RMS 0.000246201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001095875 RMS 0.000134809 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 --- -0.04098 0.01208 0.01289 0.02129 0.02683 Eigenvalues --- 0.02724 0.03052 0.03590 0.03950 0.04479 Eigenvalues --- 0.04752 0.04928 0.05442 0.05586 0.05859 Eigenvalues --- 0.06009 0.06035 0.06481 0.07744 0.08752 Eigenvalues --- 0.09128 0.10521 0.10781 0.12558 0.12610 Eigenvalues --- 0.12948 0.13247 0.15873 0.24990 0.25159 Eigenvalues --- 0.27506 0.28040 0.28184 0.28638 0.28972 Eigenvalues --- 0.29428 0.33430 0.33431 0.36936 0.38550 Eigenvalues --- 0.40619 0.50401 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.33929 0.33539 0.23580 0.23296 0.18293 D36 R8 R14 D69 D74 1 -0.18169 0.17622 0.17293 0.16028 -0.16012 RFO step: Lambda0=2.781882520D-07 Lambda=-1.50275755D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128754 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61194 -0.00031 0.00000 -0.00037 -0.00037 2.61157 R2 2.64126 -0.00100 0.00000 -0.00274 -0.00274 2.63852 R3 2.08260 -0.00010 0.00000 -0.00033 -0.00033 2.08227 R4 5.13039 -0.00003 0.00000 0.00044 0.00044 5.13083 R5 5.24460 -0.00009 0.00000 0.00060 0.00060 5.24520 R6 2.07673 0.00007 0.00000 0.00009 0.00009 2.07682 R7 4.00468 0.00000 0.00000 0.00012 0.00012 4.00480 R8 4.50880 0.00004 0.00000 0.00310 0.00310 4.51190 R9 4.54359 0.00002 0.00000 0.00254 0.00254 4.54613 R10 2.08009 0.00002 0.00000 0.00009 0.00009 2.08018 R11 2.61185 -0.00032 0.00000 -0.00040 -0.00040 2.61145 R12 2.07671 0.00007 0.00000 0.00009 0.00009 2.07680 R13 4.00670 -0.00001 0.00000 -0.00092 -0.00092 4.00578 R14 4.51017 0.00004 0.00000 0.00247 0.00247 4.51264 R15 4.54400 0.00000 0.00000 0.00200 0.00200 4.54600 R16 2.08002 0.00003 0.00000 0.00010 0.00010 2.08012 R17 2.08262 -0.00011 0.00000 -0.00035 -0.00035 2.08227 R18 5.13129 -0.00004 0.00000 0.00014 0.00014 5.13143 R19 5.24444 -0.00010 0.00000 0.00082 0.00082 5.24526 R20 4.87074 -0.00006 0.00000 -0.00229 -0.00229 4.86845 R21 4.86893 -0.00005 0.00000 -0.00147 -0.00147 4.86746 R22 2.07990 -0.00021 0.00000 -0.00060 -0.00060 2.07930 R23 2.07791 -0.00011 0.00000 -0.00024 -0.00024 2.07767 R24 2.61457 -0.00110 0.00000 -0.00187 -0.00187 2.61270 R25 4.47584 -0.00006 0.00000 0.00094 0.00094 4.47678 R26 2.08001 -0.00022 0.00000 -0.00063 -0.00063 2.07938 R27 2.07793 -0.00010 0.00000 -0.00024 -0.00024 2.07769 R28 4.47477 -0.00005 0.00000 0.00150 0.00150 4.47627 A1 2.11691 -0.00006 0.00000 -0.00108 -0.00108 2.11583 A2 2.08442 0.00014 0.00000 0.00229 0.00229 2.08671 A3 2.06814 -0.00007 0.00000 -0.00107 -0.00107 2.06708 A4 1.56840 -0.00001 0.00000 -0.00004 -0.00004 1.56836 A5 1.76885 -0.00004 0.00000 -0.00054 -0.00054 1.76831 A6 2.14728 0.00006 0.00000 0.00093 0.00093 2.14821 A7 1.74542 0.00007 0.00000 0.00103 0.00103 1.74644 A8 2.09261 0.00001 0.00000 0.00002 0.00001 2.09263 A9 2.21284 0.00003 0.00000 -0.00007 -0.00007 2.21277 A10 2.11703 -0.00003 0.00000 -0.00061 -0.00061 2.11642 A11 1.54530 -0.00008 0.00000 -0.00153 -0.00153 1.54378 A12 1.47578 0.00002 0.00000 0.00009 0.00009 1.47586 A13 2.00253 0.00002 0.00000 0.00057 0.00057 2.00310 A14 0.79702 -0.00006 0.00000 -0.00073 -0.00072 0.79629 A15 1.26352 0.00006 0.00000 0.00206 0.00206 1.26558 A16 2.01277 -0.00004 0.00000 0.00069 0.00069 2.01346 A17 2.09266 0.00001 0.00000 -0.00011 -0.00011 2.09255 A18 2.21223 0.00004 0.00000 0.00032 0.00031 2.21254 A19 2.11718 -0.00003 0.00000 -0.00065 -0.00065 2.11653 A20 1.54567 -0.00008 0.00000 -0.00148 -0.00148 1.54419 A21 1.47566 0.00002 0.00000 0.00007 0.00007 1.47573 A22 2.00265 0.00001 0.00000 0.00050 0.00050 2.00315 A23 0.79691 -0.00006 0.00000 -0.00063 -0.00063 0.79628 A24 1.26303 0.00006 0.00000 0.00216 0.00216 1.26520 A25 2.01232 -0.00004 0.00000 0.00092 0.00092 2.01324 A26 2.11692 -0.00006 0.00000 -0.00107 -0.00107 2.11586 A27 2.06808 -0.00007 0.00000 -0.00103 -0.00103 2.06705 A28 1.56799 -0.00001 0.00000 0.00021 0.00021 1.56820 A29 1.76863 -0.00004 0.00000 -0.00028 -0.00028 1.76835 A30 2.08446 0.00014 0.00000 0.00224 0.00224 2.08669 A31 2.14724 0.00006 0.00000 0.00090 0.00090 2.14814 A32 1.74538 0.00008 0.00000 0.00100 0.00100 1.74638 A33 1.91981 -0.00007 0.00000 -0.00080 -0.00080 1.91901 A34 0.83602 -0.00004 0.00000 0.00007 0.00007 0.83609 A35 2.09069 0.00001 0.00000 0.00192 0.00192 2.09261 A36 1.57326 0.00001 0.00000 -0.00010 -0.00010 1.57316 A37 0.87142 -0.00006 0.00000 -0.00032 -0.00032 0.87110 A38 1.37879 0.00001 0.00000 0.00083 0.00083 1.37963 A39 1.32762 0.00007 0.00000 0.00201 0.00201 1.32963 A40 2.34847 -0.00004 0.00000 -0.00042 -0.00042 2.34805 A41 0.76338 0.00003 0.00000 0.00036 0.00036 0.76374 A42 2.01291 0.00002 0.00000 -0.00016 -0.00017 2.01275 A43 2.09149 0.00004 0.00000 0.00029 0.00029 2.09177 A44 1.27796 0.00012 0.00000 0.00290 0.00290 1.28086 A45 2.09755 -0.00008 0.00000 -0.00123 -0.00123 2.09632 A46 2.05758 0.00007 0.00000 0.00183 0.00183 2.05941 A47 1.72491 -0.00010 0.00000 -0.00145 -0.00145 1.72346 A48 0.83626 -0.00004 0.00000 0.00002 0.00002 0.83627 A49 1.57353 0.00001 0.00000 -0.00007 -0.00007 1.57346 A50 2.09102 0.00001 0.00000 0.00178 0.00178 2.09279 A51 0.87160 -0.00006 0.00000 -0.00038 -0.00038 0.87122 A52 1.91985 -0.00006 0.00000 -0.00074 -0.00074 1.91912 A53 2.34874 -0.00004 0.00000 -0.00043 -0.00043 2.34830 A54 1.37864 0.00001 0.00000 0.00070 0.00070 1.37934 A55 1.32836 0.00007 0.00000 0.00190 0.00190 1.33026 A56 0.76363 0.00003 0.00000 0.00025 0.00025 0.76388 A57 2.09127 0.00004 0.00000 0.00043 0.00043 2.09170 A58 2.09763 -0.00008 0.00000 -0.00132 -0.00132 2.09631 A59 1.72456 -0.00009 0.00000 -0.00135 -0.00135 1.72321 A60 2.01261 0.00002 0.00000 -0.00009 -0.00009 2.01251 A61 1.27831 0.00012 0.00000 0.00283 0.00283 1.28114 A62 2.05851 0.00006 0.00000 0.00157 0.00157 2.06008 D1 2.94818 0.00004 0.00000 0.00021 0.00021 2.94838 D2 0.97325 0.00012 0.00000 0.00265 0.00265 0.97591 D3 -0.61013 0.00004 0.00000 0.00028 0.00028 -0.60985 D4 -0.01357 0.00001 0.00000 -0.00064 -0.00064 -0.01422 D5 -1.98849 0.00009 0.00000 0.00180 0.00180 -1.98669 D6 2.71130 0.00001 0.00000 -0.00057 -0.00057 2.71074 D7 0.00039 0.00000 0.00000 -0.00019 -0.00020 0.00019 D8 -2.96290 -0.00006 0.00000 -0.00134 -0.00134 -2.96424 D9 -0.72509 -0.00002 0.00000 -0.00054 -0.00054 -0.72563 D10 -1.07652 -0.00002 0.00000 -0.00072 -0.00072 -1.07723 D11 2.96377 0.00005 0.00000 0.00098 0.00098 2.96475 D12 0.00048 0.00000 0.00000 -0.00016 -0.00016 0.00032 D13 2.23829 0.00003 0.00000 0.00064 0.00064 2.23892 D14 1.88686 0.00003 0.00000 0.00046 0.00046 1.88732 D15 0.72561 0.00002 0.00000 0.00034 0.00034 0.72595 D16 -2.23768 -0.00004 0.00000 -0.00081 -0.00081 -2.23848 D17 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D18 -0.35130 0.00000 0.00000 -0.00018 -0.00018 -0.35148 D19 1.07718 0.00002 0.00000 0.00051 0.00051 1.07768 D20 -1.88611 -0.00003 0.00000 -0.00064 -0.00064 -1.88675 D21 0.35170 0.00000 0.00000 0.00016 0.00016 0.35186 D22 0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00026 D23 -2.80318 0.00003 0.00000 0.00112 0.00113 -2.80205 D24 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D25 -2.18326 -0.00006 0.00000 -0.00118 -0.00118 -2.18444 D26 -1.77018 0.00012 0.00000 0.00168 0.00168 -1.76850 D27 1.30573 0.00010 0.00000 0.00211 0.00211 1.30784 D28 -2.17453 0.00008 0.00000 0.00100 0.00100 -2.17353 D29 1.92565 0.00001 0.00000 -0.00020 -0.00020 1.92545 D30 2.33873 0.00020 0.00000 0.00266 0.00266 2.34139 D31 1.93756 0.00016 0.00000 0.00223 0.00223 1.93979 D32 -2.94774 -0.00004 0.00000 -0.00053 -0.00053 -2.94827 D33 0.01390 -0.00001 0.00000 0.00030 0.00030 0.01420 D34 -0.97278 -0.00012 0.00000 -0.00267 -0.00267 -0.97545 D35 1.98886 -0.00009 0.00000 -0.00184 -0.00184 1.98702 D36 0.60965 -0.00004 0.00000 0.00005 0.00005 0.60971 D37 -2.71189 -0.00001 0.00000 0.00088 0.00088 -2.71101 D38 2.80324 -0.00003 0.00000 -0.00111 -0.00111 2.80213 D39 2.18270 0.00006 0.00000 0.00107 0.00107 2.18377 D40 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D41 1.77040 -0.00013 0.00000 -0.00176 -0.00176 1.76864 D42 -1.30609 -0.00010 0.00000 -0.00185 -0.00185 -1.30794 D43 -1.92663 -0.00001 0.00000 0.00033 0.00033 -1.92630 D44 2.17360 -0.00007 0.00000 -0.00073 -0.00073 2.17287 D45 -2.33894 -0.00020 0.00000 -0.00250 -0.00250 -2.34144 D46 1.01710 -0.00012 0.00000 -0.00241 -0.00241 1.01469 D47 -0.40400 0.00004 0.00000 -0.00037 -0.00037 -0.40437 D48 0.00044 0.00000 0.00000 -0.00002 -0.00002 0.00042 D49 -0.05057 0.00004 0.00000 0.00064 0.00064 -0.04993 D50 1.77880 0.00008 0.00000 0.00193 0.00193 1.78073 D51 -1.80559 0.00004 0.00000 -0.00060 -0.00060 -1.80620 D52 0.45807 -0.00001 0.00000 -0.00059 -0.00059 0.45748 D53 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D54 0.40458 -0.00004 0.00000 0.00034 0.00034 0.40491 D55 0.35356 0.00000 0.00000 0.00100 0.00100 0.35456 D56 2.18293 0.00004 0.00000 0.00229 0.00229 2.18522 D57 -1.40146 0.00001 0.00000 -0.00025 -0.00025 -1.40171 D58 0.86220 -0.00005 0.00000 -0.00023 -0.00023 0.86197 D59 -0.35253 -0.00001 0.00000 -0.00106 -0.00106 -0.35359 D60 0.05192 -0.00004 0.00000 -0.00071 -0.00071 0.05120 D61 0.00090 0.00000 0.00000 -0.00004 -0.00004 0.00086 D62 1.83027 0.00003 0.00000 0.00124 0.00124 1.83151 D63 -1.75412 0.00000 0.00000 -0.00129 -0.00129 -1.75541 D64 0.50954 -0.00006 0.00000 -0.00128 -0.00128 0.50826 D65 -2.18218 -0.00004 0.00000 -0.00240 -0.00240 -2.18457 D66 -1.77773 -0.00008 0.00000 -0.00205 -0.00205 -1.77978 D67 -1.82875 -0.00003 0.00000 -0.00139 -0.00139 -1.83013 D68 0.00062 0.00000 0.00000 -0.00010 -0.00010 0.00052 D69 2.69942 -0.00003 0.00000 -0.00264 -0.00264 2.69678 D70 -1.32010 -0.00009 0.00000 -0.00262 -0.00262 -1.32273 D71 1.40101 -0.00001 0.00000 0.00048 0.00048 1.40149 D72 1.80546 -0.00004 0.00000 0.00083 0.00083 1.80628 D73 1.75444 0.00000 0.00000 0.00149 0.00149 1.75593 D74 -2.69938 0.00003 0.00000 0.00278 0.00278 -2.69660 D75 -0.00058 0.00000 0.00000 0.00024 0.00024 -0.00034 D76 2.26308 -0.00005 0.00000 0.00026 0.00026 2.26334 D77 -0.86166 0.00005 0.00000 0.00015 0.00015 -0.86151 D78 -0.45721 0.00001 0.00000 0.00049 0.00049 -0.45672 D79 -0.50823 0.00005 0.00000 0.00116 0.00116 -0.50707 D80 1.32114 0.00009 0.00000 0.00244 0.00244 1.32358 D81 -2.26325 0.00005 0.00000 -0.00009 -0.00009 -2.26334 D82 0.00041 0.00000 0.00000 -0.00008 -0.00008 0.00033 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.007077 0.001800 NO RMS Displacement 0.001288 0.001200 NO Predicted change in Energy=-7.375305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277438 -1.263067 0.698108 2 6 0 0.511883 -0.383515 1.414518 3 6 0 0.511838 -0.383828 -1.414703 4 6 0 -0.277521 -1.263119 -0.698137 5 1 0 -1.041456 -1.858960 1.222848 6 1 0 -1.041800 -1.858812 -1.222717 7 1 0 0.364601 -0.273801 -2.498219 8 1 0 0.364902 -0.273435 2.498074 9 6 0 -0.261935 1.452263 -0.691195 10 1 0 0.521395 1.997640 -1.238611 11 1 0 -1.200221 1.297380 -1.242951 12 6 0 -0.262182 1.452001 0.691387 13 1 0 0.520728 1.997620 1.239237 14 1 0 -1.200729 1.297224 1.242749 15 1 0 1.506302 -0.082288 1.051044 16 1 0 1.506298 -0.082594 -1.051434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381985 0.000000 3 C 2.420741 2.829221 0.000000 4 C 1.396245 2.420780 1.381922 0.000000 5 H 1.101891 2.150938 3.397854 2.151467 0.000000 6 H 2.151448 3.397858 2.150867 1.101888 2.445565 7 H 3.406958 3.917045 1.098995 2.152061 4.282063 8 H 2.152174 1.099006 3.917091 3.407044 2.473445 9 C 3.050151 2.898776 2.119769 2.715436 3.903257 10 H 3.875722 3.564980 2.387989 3.400431 4.834733 11 H 3.342922 3.580343 2.405641 2.775672 4.008473 12 C 2.715120 2.119249 2.899137 3.050064 3.442700 13 H 3.400290 2.387595 3.565778 3.875957 4.160997 14 H 2.775643 2.405708 3.580625 3.342860 3.160263 15 H 2.168071 1.100782 2.675779 2.763335 3.110812 16 H 2.763354 2.675880 1.100753 2.168056 3.849530 6 7 8 9 10 6 H 0.000000 7 H 2.473283 0.000000 8 H 4.282116 4.996293 0.000000 9 C 3.442953 2.576273 3.680000 0.000000 10 H 4.161256 2.602046 4.375510 1.100321 0.000000 11 H 3.160230 2.548132 4.348832 1.099457 1.858587 12 C 3.902958 3.680331 2.575749 1.382582 2.153278 13 H 4.834747 4.376335 2.601277 2.153264 2.477848 14 H 4.008035 4.348933 2.548336 2.155344 3.100554 15 H 3.849526 3.733286 1.852897 2.918374 3.246331 16 H 3.110803 1.852895 3.733391 2.369010 2.309208 11 12 13 14 15 11 H 0.000000 12 C 2.155340 0.000000 13 H 3.100526 1.100358 0.000000 14 H 2.485700 1.099466 1.858489 0.000000 15 H 3.806727 2.368742 2.309284 3.044310 0.000000 16 H 3.044052 2.918892 3.247432 3.807252 2.102478 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 1.256618 0.699516 0.285026 2 6 0 0.381503 1.414927 -0.510113 3 6 0 0.384958 -1.414292 -0.509965 4 6 0 1.258220 -0.696728 0.285159 5 1 0 1.846868 1.224940 1.052944 6 1 0 1.849435 -1.220623 1.053374 7 1 0 0.275165 -2.497925 -0.363420 8 1 0 0.269251 2.498364 -0.363900 9 6 0 -1.457006 -0.692802 0.251639 10 1 0 -1.996589 -1.240846 -0.535256 11 1 0 -1.307710 -1.244360 1.190948 12 6 0 -1.458281 0.689779 0.251839 13 1 0 -1.999326 1.237001 -0.534677 14 1 0 -1.310319 1.241339 1.191368 15 1 0 0.087254 1.051091 -1.506487 16 1 0 0.089895 -1.051385 -1.506406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3800276 3.8524477 2.4504023 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1776872895 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=883512. SCF Done: E(RAM1) = 0.111664266531 A.U. after 11 cycles Convg = 0.2541D-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 -0.000120894 0.000043861 0.000988335 2 6 0.000016120 0.000153016 0.000167678 3 6 0.000027056 0.000185320 -0.000199691 4 6 -0.000145703 0.000032381 -0.000949545 5 1 -0.000088622 -0.000018137 -0.000046731 6 1 -0.000087521 -0.000030625 0.000045251 7 1 0.000116906 0.000055675 0.000012193 8 1 0.000111783 0.000044659 -0.000019913 9 6 0.000291925 -0.000253743 -0.000494922 10 1 -0.000132299 0.000124945 -0.000157559 11 1 -0.000007335 -0.000142706 0.000010160 12 6 0.000296278 -0.000186744 0.000507833 13 1 -0.000133428 0.000117066 0.000146980 14 1 -0.000008899 -0.000160495 -0.000016314 15 1 -0.000071498 0.000014287 -0.000080031 16 1 -0.000063870 0.000021240 0.000086277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988335 RMS 0.000252210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000965333 RMS 0.000099459 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 --- -0.04538 0.00001 0.01226 0.02129 0.02684 Eigenvalues --- 0.02762 0.02907 0.03052 0.03831 0.03962 Eigenvalues --- 0.04751 0.04869 0.05440 0.05549 0.05860 Eigenvalues --- 0.05918 0.06033 0.06467 0.07743 0.08515 Eigenvalues --- 0.09128 0.10518 0.10896 0.12561 0.12659 Eigenvalues --- 0.12887 0.13244 0.15879 0.24990 0.25159 Eigenvalues --- 0.27496 0.28046 0.28195 0.28628 0.28970 Eigenvalues --- 0.29415 0.33430 0.33443 0.38227 0.38538 Eigenvalues --- 0.40597 0.53254 Eigenvectors required to have negative eigenvalues: R13 R7 R20 R21 D74 1 0.32420 0.31269 0.24279 0.23285 -0.19482 D69 D36 D3 D37 D6 1 0.19278 -0.17198 0.16849 -0.15053 0.14693 RFO step: Lambda0=7.688877420D-07 Lambda=-2.89226776D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.02127900 RMS(Int)= 0.00069863 Iteration 2 RMS(Cart)= 0.00054014 RMS(Int)= 0.00043410 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00043410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61157 0.00015 0.00000 0.00038 0.00054 2.61211 R2 2.63852 0.00097 0.00000 0.04705 0.04670 2.68523 R3 2.08227 0.00005 0.00000 0.00130 0.00130 2.08357 R4 5.13083 -0.00001 0.00000 0.02967 0.02962 5.16045 R5 5.24520 -0.00011 0.00000 0.01504 0.01522 5.26042 R6 2.07682 -0.00003 0.00000 -0.00512 -0.00463 2.07220 R7 4.00480 -0.00003 0.00000 0.07414 0.07391 4.07871 R8 4.51190 -0.00002 0.00000 0.12191 0.12180 4.63370 R9 4.54613 -0.00004 0.00000 0.09784 0.09790 4.64403 R10 2.08018 0.00001 0.00000 0.00040 0.00040 2.08057 R11 2.61145 0.00019 0.00000 0.00149 0.00154 2.61299 R12 2.07680 -0.00002 0.00000 -0.00491 -0.00440 2.07240 R13 4.00578 -0.00003 0.00000 0.02864 0.02850 4.03428 R14 4.51264 -0.00002 0.00000 0.09441 0.09427 4.60691 R15 4.54600 -0.00005 0.00000 0.07686 0.07689 4.62289 R16 2.08012 0.00001 0.00000 0.00069 0.00076 2.08088 R17 2.08227 0.00006 0.00000 0.00104 0.00104 2.08331 R18 5.13143 -0.00001 0.00000 0.01666 0.01657 5.14800 R19 5.24526 -0.00010 0.00000 0.02351 0.02363 5.26889 R20 4.86845 0.00000 0.00000 -0.01175 -0.01208 4.85637 R21 4.86746 0.00000 0.00000 0.02836 0.02818 4.89564 R22 2.07930 0.00006 0.00000 0.00179 0.00210 2.08140 R23 2.07767 0.00007 0.00000 0.00642 0.00636 2.08404 R24 2.61270 0.00068 0.00000 0.01016 0.01050 2.62321 R25 4.47678 -0.00006 0.00000 0.04216 0.04234 4.51912 R26 2.07938 0.00005 0.00000 0.00098 0.00114 2.08052 R27 2.07769 0.00007 0.00000 0.00598 0.00584 2.08353 R28 4.47627 -0.00006 0.00000 0.06556 0.06550 4.54178 A1 2.11583 -0.00001 0.00000 -0.01340 -0.01409 2.10174 A2 2.08671 0.00003 0.00000 0.03120 0.03131 2.11802 A3 2.06708 -0.00002 0.00000 -0.01287 -0.01273 2.05435 A4 1.56836 -0.00003 0.00000 -0.00937 -0.00917 1.55919 A5 1.76831 -0.00003 0.00000 -0.01699 -0.01679 1.75152 A6 2.14821 0.00003 0.00000 0.01712 0.01640 2.16461 A7 1.74644 0.00001 0.00000 0.01771 0.01703 1.76347 A8 2.09263 0.00005 0.00000 0.01815 0.01755 2.11017 A9 2.21277 -0.00002 0.00000 -0.02692 -0.02779 2.18498 A10 2.11642 -0.00006 0.00000 -0.01366 -0.01354 2.10288 A11 1.54378 -0.00003 0.00000 -0.04066 -0.03989 1.50389 A12 1.47586 0.00005 0.00000 0.00403 0.00408 1.47994 A13 2.00310 0.00002 0.00000 0.01055 0.01027 2.01337 A14 0.79629 0.00002 0.00000 -0.02413 -0.02371 0.77259 A15 1.26558 0.00003 0.00000 0.03744 0.03720 1.30279 A16 2.01346 0.00001 0.00000 -0.00303 -0.00389 2.00957 A17 2.09255 0.00006 0.00000 0.01269 0.01238 2.10493 A18 2.21254 -0.00003 0.00000 -0.01088 -0.01207 2.20047 A19 2.11653 -0.00007 0.00000 -0.01466 -0.01430 2.10223 A20 1.54419 -0.00004 0.00000 -0.04093 -0.04014 1.50405 A21 1.47573 0.00005 0.00000 0.00200 0.00210 1.47783 A22 2.00315 0.00002 0.00000 0.00804 0.00796 2.01112 A23 0.79628 0.00002 0.00000 -0.01978 -0.01957 0.77671 A24 1.26520 0.00003 0.00000 0.04291 0.04284 1.30804 A25 2.01324 0.00002 0.00000 0.00783 0.00709 2.02033 A26 2.11586 -0.00001 0.00000 -0.01295 -0.01364 2.10222 A27 2.06705 -0.00002 0.00000 -0.01145 -0.01139 2.05566 A28 1.56820 -0.00003 0.00000 0.00220 0.00218 1.57038 A29 1.76835 -0.00003 0.00000 -0.00641 -0.00648 1.76187 A30 2.08669 0.00003 0.00000 0.02918 0.02937 2.11607 A31 2.14814 0.00003 0.00000 0.01536 0.01503 2.16317 A32 1.74638 0.00001 0.00000 0.01617 0.01590 1.76228 A33 1.91901 0.00006 0.00000 -0.00861 -0.00896 1.91005 A34 0.83609 0.00005 0.00000 0.00184 0.00187 0.83796 A35 2.09261 0.00004 0.00000 0.03975 0.03882 2.13143 A36 1.57316 0.00003 0.00000 0.00272 0.00267 1.57583 A37 0.87110 0.00003 0.00000 -0.00837 -0.00823 0.86288 A38 1.37963 -0.00006 0.00000 0.00787 0.00854 1.38816 A39 1.32963 0.00001 0.00000 0.03975 0.04021 1.36984 A40 2.34805 0.00005 0.00000 -0.00511 -0.00566 2.34239 A41 0.76374 0.00001 0.00000 -0.00014 -0.00012 0.76362 A42 2.01275 -0.00003 0.00000 -0.02091 -0.02163 1.99112 A43 2.09177 0.00005 0.00000 0.01983 0.01905 2.11082 A44 1.28086 0.00004 0.00000 0.06574 0.06582 1.34668 A45 2.09632 -0.00003 0.00000 -0.02283 -0.02288 2.07344 A46 2.05941 0.00000 0.00000 0.02812 0.02752 2.08693 A47 1.72346 0.00001 0.00000 -0.02236 -0.02247 1.70099 A48 0.83627 0.00004 0.00000 -0.00143 -0.00147 0.83480 A49 1.57346 0.00003 0.00000 0.00445 0.00433 1.57779 A50 2.09279 0.00004 0.00000 0.03256 0.03142 2.12421 A51 0.87122 0.00002 0.00000 -0.01162 -0.01146 0.85976 A52 1.91912 0.00005 0.00000 -0.00628 -0.00677 1.91235 A53 2.34830 0.00005 0.00000 -0.00659 -0.00730 2.34100 A54 1.37934 -0.00005 0.00000 0.00246 0.00308 1.38242 A55 1.33026 0.00001 0.00000 0.03314 0.03350 1.36376 A56 0.76388 0.00000 0.00000 -0.00543 -0.00539 0.75849 A57 2.09170 0.00005 0.00000 0.02460 0.02418 2.11588 A58 2.09631 -0.00003 0.00000 -0.02284 -0.02263 2.07369 A59 1.72321 0.00001 0.00000 -0.01882 -0.01910 1.70411 A60 2.01251 -0.00002 0.00000 -0.01944 -0.02002 1.99250 A61 1.28114 0.00004 0.00000 0.06211 0.06216 1.34330 A62 2.06008 -0.00001 0.00000 0.01525 0.01452 2.07460 D1 2.94838 -0.00001 0.00000 -0.00715 -0.00751 2.94087 D2 0.97591 0.00001 0.00000 0.06265 0.06130 1.03721 D3 -0.60985 0.00003 0.00000 0.03746 0.03712 -0.57273 D4 -0.01422 0.00001 0.00000 -0.03814 -0.03884 -0.05306 D5 -1.98669 0.00002 0.00000 0.03165 0.02997 -1.95672 D6 2.71074 0.00004 0.00000 0.00647 0.00579 2.71653 D7 0.00019 0.00000 0.00000 -0.00773 -0.00793 -0.00773 D8 -2.96424 0.00000 0.00000 -0.04158 -0.04125 -3.00548 D9 -0.72563 0.00002 0.00000 -0.02627 -0.02640 -0.75203 D10 -1.07723 -0.00001 0.00000 -0.03067 -0.03067 -1.10790 D11 2.96475 -0.00001 0.00000 0.02733 0.02671 2.99147 D12 0.00032 0.00000 0.00000 -0.00652 -0.00661 -0.00629 D13 2.23892 0.00001 0.00000 0.00878 0.00824 2.24716 D14 1.88732 -0.00001 0.00000 0.00439 0.00397 1.89130 D15 0.72595 -0.00001 0.00000 0.01845 0.01840 0.74435 D16 -2.23848 -0.00001 0.00000 -0.01540 -0.01492 -2.25340 D17 0.00012 0.00000 0.00000 -0.00009 -0.00007 0.00005 D18 -0.35148 -0.00002 0.00000 -0.00448 -0.00434 -0.35582 D19 1.07768 0.00001 0.00000 0.02183 0.02167 1.09935 D20 -1.88675 0.00001 0.00000 -0.01201 -0.01165 -1.89840 D21 0.35186 0.00002 0.00000 0.00329 0.00319 0.35505 D22 0.00026 0.00000 0.00000 -0.00110 -0.00107 -0.00082 D23 -2.80205 0.00004 0.00000 0.02755 0.02813 -2.77392 D24 -0.00024 0.00000 0.00000 0.00018 0.00014 -0.00009 D25 -2.18444 -0.00009 0.00000 -0.04635 -0.04730 -2.23174 D26 -1.76850 0.00001 0.00000 0.02687 0.02739 -1.74111 D27 1.30784 0.00007 0.00000 0.04371 0.04448 1.35232 D28 -2.17353 0.00003 0.00000 0.01634 0.01650 -2.15703 D29 1.92545 -0.00006 0.00000 -0.03019 -0.03095 1.89450 D30 2.34139 0.00004 0.00000 0.04303 0.04374 2.38513 D31 1.93979 0.00003 0.00000 0.03191 0.03284 1.97263 D32 -2.94827 0.00001 0.00000 -0.00416 -0.00385 -2.95212 D33 0.01420 0.00000 0.00000 0.02596 0.02639 0.04059 D34 -0.97545 -0.00001 0.00000 -0.06504 -0.06418 -1.03963 D35 1.98702 -0.00002 0.00000 -0.03493 -0.03394 1.95308 D36 0.60971 -0.00004 0.00000 -0.02308 -0.02299 0.58672 D37 -2.71101 -0.00004 0.00000 0.00703 0.00725 -2.70376 D38 2.80213 -0.00004 0.00000 -0.02664 -0.02710 2.77503 D39 2.18377 0.00009 0.00000 0.04256 0.04332 2.22710 D40 -0.00024 0.00000 0.00000 0.00018 0.00014 -0.00009 D41 1.76864 -0.00001 0.00000 -0.03022 -0.03057 1.73807 D42 -1.30794 -0.00007 0.00000 -0.03265 -0.03318 -1.34112 D43 -1.92630 0.00006 0.00000 0.03654 0.03725 -1.88906 D44 2.17287 -0.00003 0.00000 -0.00584 -0.00593 2.16694 D45 -2.34144 -0.00004 0.00000 -0.03624 -0.03664 -2.37808 D46 1.01469 -0.00002 0.00000 -0.03735 -0.03785 0.97683 D47 -0.40437 -0.00004 0.00000 -0.00832 -0.00831 -0.41268 D48 0.00042 0.00000 0.00000 -0.00112 -0.00110 -0.00068 D49 -0.04993 0.00004 0.00000 0.01745 0.01761 -0.03232 D50 1.78073 0.00005 0.00000 0.04467 0.04477 1.82549 D51 -1.80620 0.00001 0.00000 -0.00519 -0.00516 -1.81136 D52 0.45748 -0.00001 0.00000 -0.01687 -0.01691 0.44057 D53 0.00012 0.00000 0.00000 -0.00009 -0.00007 0.00005 D54 0.40491 0.00003 0.00000 0.00711 0.00714 0.41205 D55 0.35456 0.00007 0.00000 0.02568 0.02584 0.38040 D56 2.18522 0.00008 0.00000 0.05290 0.05300 2.23822 D57 -1.40171 0.00005 0.00000 0.00304 0.00308 -1.39863 D58 0.86197 0.00003 0.00000 -0.00864 -0.00867 0.85329 D59 -0.35359 -0.00007 0.00000 -0.02691 -0.02705 -0.38064 D60 0.05120 -0.00004 0.00000 -0.01971 -0.01984 0.03136 D61 0.00086 0.00000 0.00000 -0.00114 -0.00114 -0.00028 D62 1.83151 0.00001 0.00000 0.02608 0.02602 1.85753 D63 -1.75541 -0.00002 0.00000 -0.02378 -0.02390 -1.77932 D64 0.50826 -0.00005 0.00000 -0.03546 -0.03565 0.47261 D65 -2.18457 -0.00009 0.00000 -0.05869 -0.05871 -2.24328 D66 -1.77978 -0.00005 0.00000 -0.05149 -0.05150 -1.83129 D67 -1.83013 -0.00001 0.00000 -0.03292 -0.03280 -1.86293 D68 0.00052 0.00000 0.00000 -0.00571 -0.00564 -0.00512 D69 2.69678 -0.00004 0.00000 -0.05556 -0.05556 2.64122 D70 -1.32273 -0.00006 0.00000 -0.06724 -0.06731 -1.39004 D71 1.40149 -0.00005 0.00000 0.00751 0.00740 1.40889 D72 1.80628 -0.00001 0.00000 0.01471 0.01461 1.82089 D73 1.75593 0.00003 0.00000 0.03328 0.03331 1.78925 D74 -2.69660 0.00004 0.00000 0.06049 0.06047 -2.63612 D75 -0.00034 0.00000 0.00000 0.01064 0.01055 0.01021 D76 2.26334 -0.00002 0.00000 -0.00104 -0.00120 2.26214 D77 -0.86151 -0.00003 0.00000 0.00502 0.00515 -0.85636 D78 -0.45672 0.00000 0.00000 0.01222 0.01236 -0.44436 D79 -0.50707 0.00004 0.00000 0.03079 0.03106 -0.47601 D80 1.32358 0.00005 0.00000 0.05800 0.05822 1.38180 D81 -2.26334 0.00002 0.00000 0.00815 0.00830 -2.25504 D82 0.00033 0.00000 0.00000 -0.00353 -0.00345 -0.00312 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.087237 0.001800 NO RMS Displacement 0.021406 0.001200 NO Predicted change in Energy=-1.194797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291167 -1.268221 0.713130 2 6 0 0.533519 -0.409516 1.415403 3 6 0 0.526962 -0.395430 -1.406154 4 6 0 -0.291130 -1.264350 -0.707824 5 1 0 -1.059761 -1.871434 1.224088 6 1 0 -1.055274 -1.869091 -1.223327 7 1 0 0.405597 -0.262089 -2.487900 8 1 0 0.411066 -0.269087 2.496016 9 6 0 -0.258279 1.459643 -0.699270 10 1 0 0.487778 2.038132 -1.266629 11 1 0 -1.213829 1.314322 -1.230333 12 6 0 -0.258366 1.462270 0.688869 13 1 0 0.487983 2.037091 1.258663 14 1 0 -1.212098 1.309265 1.220489 15 1 0 1.517376 -0.124882 1.011431 16 1 0 1.514290 -0.115913 -1.006652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382269 0.000000 3 C 2.433611 2.821599 0.000000 4 C 1.420960 2.432875 1.382737 0.000000 5 H 1.102579 2.170794 3.407998 2.166017 0.000000 6 H 2.166743 3.408448 2.169925 1.102438 2.447420 7 H 3.427007 3.908180 1.096669 2.158385 4.303036 8 H 2.161037 1.096559 3.905935 3.427568 2.519653 9 C 3.072002 2.931304 2.134850 2.724205 3.929091 10 H 3.931687 3.631303 2.437873 3.438800 4.887049 11 H 3.361232 3.608983 2.446327 2.788178 4.024544 12 C 2.730795 2.158360 2.908076 3.063704 3.470198 13 H 3.439443 2.452046 3.608314 3.920919 4.203960 14 H 2.783696 2.457516 3.581838 3.345156 3.184348 15 H 2.160331 1.100992 2.626562 2.743159 3.120465 16 H 2.746842 2.629537 1.101157 2.160497 3.831944 6 7 8 9 10 6 H 0.000000 7 H 2.513114 0.000000 8 H 4.306238 4.983924 0.000000 9 C 3.462702 2.569882 3.694101 0.000000 10 H 4.201104 2.605623 4.414367 1.101430 0.000000 11 H 3.187366 2.586327 4.362699 1.102824 1.849509 12 C 3.922948 3.675067 2.590659 1.388141 2.170788 13 H 4.878543 4.396562 2.618285 2.173443 2.525292 14 H 4.012328 4.340304 2.598620 2.148920 3.099448 15 H 3.828176 3.674261 1.857070 2.930898 3.305791 16 H 3.118211 1.855980 3.675494 2.391414 2.400254 11 12 13 14 15 11 H 0.000000 12 C 2.148984 0.000000 13 H 3.100590 1.100964 0.000000 14 H 2.450827 1.102559 1.849720 0.000000 15 H 3.815270 2.403405 2.407260 3.090390 0.000000 16 H 3.088403 2.916807 3.289436 3.797958 2.018105 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 1.295801 0.641716 0.306489 2 6 0 0.485080 1.391875 -0.524571 3 6 0 0.316149 -1.424663 -0.525872 4 6 0 1.213978 -0.776880 0.302527 5 1 0 1.918544 1.117103 1.082299 6 1 0 1.781974 -1.326478 1.071093 7 1 0 0.122473 -2.497724 -0.408767 8 1 0 0.402950 2.478295 -0.400530 9 6 0 -1.504987 -0.618752 0.243253 10 1 0 -2.106359 -1.151861 -0.509936 11 1 0 -1.398435 -1.159091 1.198712 12 6 0 -1.431452 0.767435 0.247113 13 1 0 -1.966771 1.369561 -0.503220 14 1 0 -1.258908 1.287756 1.203737 15 1 0 0.188411 1.006300 -1.512246 16 1 0 0.068705 -1.008251 -1.514770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3494971 3.7817611 2.4303682 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 141.7342489650 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=883512. SCF Done: E(RAM1) = 0.113097207223 A.U. after 13 cycles Convg = 0.9004D-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 0.004769422 0.002766713 -0.015988950 2 6 -0.006054505 -0.004623423 -0.004425627 3 6 -0.004926810 -0.005839137 0.003446104 4 6 0.004263340 0.002291228 0.016356866 5 1 0.001030779 0.002717843 0.000157691 6 1 0.000821448 0.002726927 -0.000026291 7 1 -0.000029053 -0.000592830 -0.000972583 8 1 -0.000011810 -0.000894109 0.000706577 9 6 -0.003346027 0.006175403 0.011188768 10 1 0.001697090 -0.003838638 0.001723966 11 1 0.002483540 -0.003127943 -0.000062741 12 6 -0.003467328 0.005226134 -0.010525825 13 1 0.001782044 -0.003989177 -0.001912426 14 1 0.002568132 -0.003049790 0.000143033 15 1 -0.000850746 0.002017219 0.001260138 16 1 -0.000729515 0.002033579 -0.001068699 ------------------------------------------------------------------- Cartesian Forces: Max 0.016356866 RMS 0.004907718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017836549 RMS 0.001912415 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 --- -0.04580 0.01164 0.01386 0.02147 0.02629 Eigenvalues --- 0.02719 0.02805 0.03074 0.03739 0.04007 Eigenvalues --- 0.04678 0.04859 0.05420 0.05565 0.05848 Eigenvalues --- 0.05856 0.06061 0.06504 0.07713 0.08452 Eigenvalues --- 0.09062 0.10414 0.10818 0.12579 0.12715 Eigenvalues --- 0.12938 0.13251 0.15922 0.25131 0.25329 Eigenvalues --- 0.27403 0.28160 0.28241 0.28517 0.29064 Eigenvalues --- 0.29246 0.33430 0.33454 0.38585 0.38652 Eigenvalues --- 0.40747 0.54217 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 R8 1 0.34586 0.33682 0.24225 0.23362 0.18686 R14 D3 D36 D69 D74 1 0.18018 0.17946 -0.17596 0.15270 -0.15249 RFO step: Lambda0=3.561874368D-04 Lambda=-2.84953660D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01726092 RMS(Int)= 0.00045501 Iteration 2 RMS(Cart)= 0.00034660 RMS(Int)= 0.00027759 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00027759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61211 -0.00572 0.00000 -0.00125 -0.00113 2.61098 R2 2.68523 -0.01784 0.00000 -0.04376 -0.04398 2.64125 R3 2.08357 -0.00213 0.00000 -0.00194 -0.00194 2.08164 R4 5.16045 -0.00134 0.00000 -0.02793 -0.02798 5.13247 R5 5.26042 -0.00050 0.00000 -0.01636 -0.01625 5.24417 R6 2.07220 0.00057 0.00000 0.00395 0.00427 2.07646 R7 4.07871 0.00031 0.00000 -0.06313 -0.06326 4.01545 R8 4.63370 -0.00017 0.00000 -0.09844 -0.09850 4.53520 R9 4.64403 -0.00095 0.00000 -0.08184 -0.08178 4.56225 R10 2.08057 -0.00018 0.00000 -0.00045 -0.00044 2.08014 R11 2.61299 -0.00514 0.00000 -0.00174 -0.00168 2.61131 R12 2.07240 0.00072 0.00000 0.00382 0.00414 2.07655 R13 4.03428 0.00068 0.00000 -0.02978 -0.02987 4.00441 R14 4.60691 -0.00008 0.00000 -0.07797 -0.07804 4.52887 R15 4.62289 -0.00063 0.00000 -0.06612 -0.06610 4.55678 R16 2.08088 -0.00013 0.00000 -0.00068 -0.00064 2.08024 R17 2.08331 -0.00205 0.00000 -0.00171 -0.00171 2.08160 R18 5.14800 -0.00112 0.00000 -0.01845 -0.01853 5.12947 R19 5.26889 -0.00050 0.00000 -0.02271 -0.02265 5.24625 R20 4.85637 0.00033 0.00000 0.00520 0.00501 4.86139 R21 4.89564 0.00011 0.00000 -0.02386 -0.02395 4.87168 R22 2.08140 -0.00181 0.00000 -0.00210 -0.00196 2.07944 R23 2.08404 -0.00118 0.00000 -0.00539 -0.00544 2.07860 R24 2.62321 -0.01275 0.00000 -0.00973 -0.00952 2.61369 R25 4.51912 -0.00054 0.00000 -0.03796 -0.03786 4.48126 R26 2.08052 -0.00190 0.00000 -0.00134 -0.00128 2.07924 R27 2.08353 -0.00120 0.00000 -0.00499 -0.00508 2.07845 R28 4.54178 -0.00074 0.00000 -0.05489 -0.05493 4.48684 A1 2.10174 0.00065 0.00000 0.01169 0.01125 2.11299 A2 2.11802 -0.00085 0.00000 -0.02608 -0.02601 2.09202 A3 2.05435 0.00018 0.00000 0.01111 0.01120 2.06555 A4 1.55919 0.00053 0.00000 0.00737 0.00750 1.56669 A5 1.75152 0.00062 0.00000 0.01355 0.01368 1.76521 A6 2.16461 -0.00081 0.00000 -0.01326 -0.01373 2.15088 A7 1.76347 -0.00065 0.00000 -0.01400 -0.01445 1.74902 A8 2.11017 0.00022 0.00000 -0.01372 -0.01412 2.09606 A9 2.18498 0.00049 0.00000 0.02283 0.02231 2.20729 A10 2.10288 0.00120 0.00000 0.01180 0.01185 2.11473 A11 1.50389 0.00019 0.00000 0.03210 0.03256 1.53644 A12 1.47994 -0.00033 0.00000 -0.00224 -0.00221 1.47774 A13 2.01337 -0.00151 0.00000 -0.00949 -0.00967 2.00369 A14 0.77259 -0.00046 0.00000 0.01880 0.01907 0.79165 A15 1.30279 -0.00112 0.00000 -0.02921 -0.02937 1.27342 A16 2.00957 -0.00085 0.00000 0.00464 0.00407 2.01365 A17 2.10493 0.00041 0.00000 -0.00996 -0.01017 2.09475 A18 2.20047 0.00031 0.00000 0.01138 0.01068 2.21115 A19 2.10223 0.00104 0.00000 0.01204 0.01225 2.11449 A20 1.50405 0.00002 0.00000 0.03177 0.03224 1.53629 A21 1.47783 -0.00034 0.00000 -0.00112 -0.00106 1.47677 A22 2.01112 -0.00140 0.00000 -0.00788 -0.00793 2.00318 A23 0.77671 -0.00046 0.00000 0.01589 0.01603 0.79275 A24 1.30804 -0.00110 0.00000 -0.03334 -0.03339 1.27466 A25 2.02033 -0.00093 0.00000 -0.00350 -0.00399 2.01635 A26 2.10222 0.00065 0.00000 0.01130 0.01085 2.11307 A27 2.05566 0.00019 0.00000 0.01013 0.01019 2.06585 A28 1.57038 0.00045 0.00000 -0.00083 -0.00084 1.56954 A29 1.76187 0.00051 0.00000 0.00611 0.00608 1.76795 A30 2.11607 -0.00085 0.00000 -0.02458 -0.02446 2.09161 A31 2.16317 -0.00078 0.00000 -0.01242 -0.01265 2.15052 A32 1.76228 -0.00062 0.00000 -0.01337 -0.01357 1.74871 A33 1.91005 -0.00099 0.00000 0.00708 0.00686 1.91691 A34 0.83796 -0.00069 0.00000 -0.00065 -0.00064 0.83732 A35 2.13143 -0.00101 0.00000 -0.02779 -0.02837 2.10306 A36 1.57583 -0.00050 0.00000 -0.00260 -0.00264 1.57319 A37 0.86288 -0.00064 0.00000 0.00752 0.00763 0.87051 A38 1.38816 0.00018 0.00000 -0.00602 -0.00560 1.38256 A39 1.36984 -0.00050 0.00000 -0.03171 -0.03142 1.33842 A40 2.34239 -0.00083 0.00000 0.00517 0.00480 2.34719 A41 0.76362 -0.00024 0.00000 0.00057 0.00058 0.76420 A42 1.99112 0.00025 0.00000 0.01732 0.01690 2.00802 A43 2.11082 0.00004 0.00000 -0.01502 -0.01544 2.09538 A44 1.34668 -0.00071 0.00000 -0.05125 -0.05120 1.29548 A45 2.07344 0.00036 0.00000 0.01798 0.01797 2.09141 A46 2.08693 -0.00049 0.00000 -0.02011 -0.02053 2.06641 A47 1.70099 -0.00017 0.00000 0.01788 0.01780 1.71880 A48 0.83480 -0.00084 0.00000 0.00169 0.00167 0.83647 A49 1.57779 -0.00048 0.00000 -0.00394 -0.00402 1.57377 A50 2.12421 -0.00098 0.00000 -0.02233 -0.02306 2.10115 A51 0.85976 -0.00069 0.00000 0.00985 0.00997 0.86973 A52 1.91235 -0.00110 0.00000 0.00534 0.00505 1.91739 A53 2.34100 -0.00097 0.00000 0.00615 0.00570 2.34669 A54 1.38242 0.00038 0.00000 -0.00189 -0.00151 1.38091 A55 1.36376 -0.00056 0.00000 -0.02682 -0.02658 1.33718 A56 0.75849 -0.00027 0.00000 0.00430 0.00433 0.76282 A57 2.11588 -0.00015 0.00000 -0.01921 -0.01943 2.09645 A58 2.07369 0.00057 0.00000 0.01788 0.01801 2.09170 A59 1.70411 -0.00025 0.00000 0.01537 0.01520 1.71931 A60 1.99250 0.00018 0.00000 0.01610 0.01574 2.00823 A61 1.34330 -0.00068 0.00000 -0.04876 -0.04872 1.29458 A62 2.07460 -0.00049 0.00000 -0.01059 -0.01108 2.06352 D1 2.94087 0.00073 0.00000 0.00784 0.00760 2.94848 D2 1.03721 -0.00020 0.00000 -0.04744 -0.04825 0.98896 D3 -0.57273 0.00015 0.00000 -0.03010 -0.03030 -0.60303 D4 -0.05306 0.00082 0.00000 0.03337 0.03287 -0.02019 D5 -1.95672 -0.00011 0.00000 -0.02192 -0.02298 -1.97970 D6 2.71653 0.00025 0.00000 -0.00457 -0.00503 2.71149 D7 -0.00773 0.00007 0.00000 0.00612 0.00601 -0.00172 D8 -3.00548 0.00023 0.00000 0.03254 0.03276 -2.97273 D9 -0.75203 -0.00033 0.00000 0.02130 0.02121 -0.73082 D10 -1.10790 -0.00012 0.00000 0.02426 0.02426 -1.08364 D11 2.99147 -0.00012 0.00000 -0.02159 -0.02197 2.96950 D12 -0.00629 0.00005 0.00000 0.00482 0.00478 -0.00151 D13 2.24716 -0.00051 0.00000 -0.00642 -0.00677 2.24039 D14 1.89130 -0.00030 0.00000 -0.00345 -0.00372 1.88757 D15 0.74435 0.00043 0.00000 -0.01509 -0.01511 0.72925 D16 -2.25340 0.00059 0.00000 0.01133 0.01164 -2.24176 D17 0.00005 0.00003 0.00000 0.00009 0.00010 0.00014 D18 -0.35582 0.00024 0.00000 0.00305 0.00314 -0.35268 D19 1.09935 0.00020 0.00000 -0.01738 -0.01746 1.08189 D20 -1.89840 0.00037 0.00000 0.00904 0.00928 -1.88912 D21 0.35505 -0.00019 0.00000 -0.00220 -0.00226 0.35279 D22 -0.00082 0.00002 0.00000 0.00077 0.00078 -0.00003 D23 -2.77392 -0.00062 0.00000 -0.02266 -0.02225 -2.79617 D24 -0.00009 -0.00006 0.00000 -0.00017 -0.00019 -0.00028 D25 -2.23174 0.00099 0.00000 0.03832 0.03772 -2.19403 D26 -1.74111 -0.00025 0.00000 -0.02263 -0.02228 -1.76339 D27 1.35232 -0.00093 0.00000 -0.03706 -0.03653 1.31580 D28 -2.15703 -0.00037 0.00000 -0.01457 -0.01446 -2.17150 D29 1.89450 0.00068 0.00000 0.02392 0.02344 1.91794 D30 2.38513 -0.00056 0.00000 -0.03703 -0.03655 2.34858 D31 1.97263 -0.00039 0.00000 -0.02686 -0.02626 1.94638 D32 -2.95212 -0.00048 0.00000 0.00101 0.00120 -2.95091 D33 0.04059 -0.00055 0.00000 -0.02331 -0.02299 0.01760 D34 -1.03963 0.00023 0.00000 0.04968 0.05022 -0.98941 D35 1.95308 0.00015 0.00000 0.02536 0.02603 1.97911 D36 0.58672 -0.00031 0.00000 0.01975 0.01980 0.60652 D37 -2.70376 -0.00039 0.00000 -0.00457 -0.00439 -2.70815 D38 2.77503 0.00056 0.00000 0.02175 0.02142 2.79645 D39 2.22710 -0.00090 0.00000 -0.03506 -0.03456 2.19254 D40 -0.00009 -0.00006 0.00000 -0.00017 -0.00019 -0.00028 D41 1.73807 0.00024 0.00000 0.02470 0.02445 1.76252 D42 -1.34112 0.00082 0.00000 0.02846 0.02808 -1.31304 D43 -1.88906 -0.00065 0.00000 -0.02835 -0.02789 -1.91695 D44 2.16694 0.00019 0.00000 0.00654 0.00647 2.17341 D45 -2.37808 0.00050 0.00000 0.03141 0.03111 -2.34697 D46 0.97683 0.00080 0.00000 0.02950 0.02915 1.00598 D47 -0.41268 0.00112 0.00000 0.00625 0.00625 -0.40643 D48 -0.00068 -0.00002 0.00000 0.00079 0.00080 0.00012 D49 -0.03232 -0.00014 0.00000 -0.01409 -0.01399 -0.04632 D50 1.82549 -0.00058 0.00000 -0.03446 -0.03438 1.79111 D51 -1.81136 0.00086 0.00000 0.00403 0.00405 -1.80731 D52 0.44057 0.00037 0.00000 0.01391 0.01388 0.45445 D53 0.00005 0.00003 0.00000 0.00009 0.00010 0.00015 D54 0.41205 -0.00111 0.00000 -0.00537 -0.00535 0.40669 D55 0.38040 -0.00123 0.00000 -0.02025 -0.02014 0.36026 D56 2.23822 -0.00167 0.00000 -0.04062 -0.04053 2.19769 D57 -1.39863 -0.00023 0.00000 -0.00212 -0.00210 -1.40073 D58 0.85329 -0.00072 0.00000 0.00775 0.00773 0.86102 D59 -0.38064 0.00125 0.00000 0.02117 0.02107 -0.35956 D60 0.03136 0.00011 0.00000 0.01571 0.01562 0.04699 D61 -0.00028 -0.00001 0.00000 0.00083 0.00083 0.00055 D62 1.85753 -0.00044 0.00000 -0.01954 -0.01955 1.83798 D63 -1.77932 0.00099 0.00000 0.01895 0.01888 -1.76044 D64 0.47261 0.00050 0.00000 0.02883 0.02870 0.50131 D65 -2.24328 0.00167 0.00000 0.04443 0.04440 -2.19888 D66 -1.83129 0.00053 0.00000 0.03897 0.03895 -1.79233 D67 -1.86293 0.00041 0.00000 0.02410 0.02416 -1.83877 D68 -0.00512 -0.00003 0.00000 0.00373 0.00378 -0.00134 D69 2.64122 0.00141 0.00000 0.04222 0.04220 2.68343 D70 -1.39004 0.00092 0.00000 0.05209 0.05203 -1.33801 D71 1.40889 0.00020 0.00000 -0.00535 -0.00542 1.40347 D72 1.82089 -0.00094 0.00000 -0.01081 -0.01087 1.81002 D73 1.78925 -0.00107 0.00000 -0.02569 -0.02566 1.76359 D74 -2.63612 -0.00150 0.00000 -0.04606 -0.04604 -2.68217 D75 0.01021 -0.00006 0.00000 -0.00757 -0.00761 0.00260 D76 2.26214 -0.00056 0.00000 0.00231 0.00221 2.26435 D77 -0.85636 0.00075 0.00000 -0.00519 -0.00512 -0.86148 D78 -0.44436 -0.00039 0.00000 -0.01065 -0.01057 -0.45493 D79 -0.47601 -0.00051 0.00000 -0.02553 -0.02536 -0.50137 D80 1.38180 -0.00095 0.00000 -0.04590 -0.04574 1.33606 D81 -2.25504 0.00049 0.00000 -0.00740 -0.00731 -2.26236 D82 -0.00312 -0.00001 0.00000 0.00247 0.00251 -0.00060 Item Value Threshold Converged? Maximum Force 0.017837 0.000450 NO RMS Force 0.001912 0.000300 NO Maximum Displacement 0.068891 0.001800 NO RMS Displacement 0.017200 0.001200 NO Predicted change in Energy=-1.386079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280634 -1.263383 0.699514 2 6 0 0.515871 -0.388457 1.413027 3 6 0 0.514216 -0.385051 -1.410770 4 6 0 -0.280737 -1.262408 -0.698173 5 1 0 -1.045140 -1.859842 1.222190 6 1 0 -1.044283 -1.859184 -1.221846 7 1 0 0.373002 -0.271494 -2.494587 8 1 0 0.374610 -0.273443 2.496639 9 6 0 -0.260716 1.451910 -0.692862 10 1 0 0.514078 2.005722 -1.244092 11 1 0 -1.202628 1.299559 -1.240107 12 6 0 -0.260992 1.452519 0.690242 13 1 0 0.513772 2.005383 1.242255 14 1 0 -1.202498 1.298239 1.237486 15 1 0 1.508732 -0.090657 1.042600 16 1 0 1.508012 -0.088704 -1.041517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381672 0.000000 3 C 2.420032 2.823800 0.000000 4 C 1.397688 2.419823 1.381847 0.000000 5 H 1.101554 2.153636 3.396921 2.151519 0.000000 6 H 2.151688 3.397010 2.153527 1.101534 2.444036 7 H 3.407839 3.911974 1.098861 2.153228 4.283504 8 H 2.153830 1.098816 3.911494 3.407984 2.481244 9 C 3.051545 2.902552 2.119041 2.714397 3.905182 10 H 3.885386 3.576644 2.396576 3.407409 4.843170 11 H 3.343782 3.583540 2.411346 2.776194 4.008681 12 C 2.715989 2.124883 2.896870 3.049412 3.445227 13 H 3.407415 2.399924 3.571094 3.882649 4.167801 14 H 2.775096 2.414239 3.576847 3.339661 3.162036 15 H 2.166754 1.100760 2.663598 2.757805 3.111997 16 H 2.758680 2.664392 1.100818 2.166816 3.844462 6 7 8 9 10 6 H 0.000000 7 H 2.479784 0.000000 8 H 4.284269 4.991227 0.000000 9 C 3.443421 2.572534 3.681495 0.000000 10 H 4.167312 2.601799 4.382592 1.100394 0.000000 11 H 3.162763 2.554318 4.350320 1.099948 1.856276 12 C 3.903460 3.676589 2.577984 1.383105 2.156018 13 H 4.840888 4.378124 2.604975 2.156581 2.486346 14 H 4.005330 4.344495 2.557913 2.153326 3.099257 15 H 3.843603 3.719446 1.853071 2.919296 3.257776 16 H 3.111483 1.852855 3.719849 2.371381 2.327136 11 12 13 14 15 11 H 0.000000 12 C 2.153212 0.000000 13 H 3.099408 1.100288 0.000000 14 H 2.477593 1.099869 1.856247 0.000000 15 H 3.807220 2.374336 2.328775 3.052504 0.000000 16 H 3.051931 2.916116 3.254124 3.803200 2.084118 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 1.268036 0.679055 0.289171 2 6 0 0.410031 1.406896 -0.512760 3 6 0 0.361526 -1.416487 -0.513010 4 6 0 1.244743 -0.718438 0.288336 5 1 0 1.867570 1.191711 1.058044 6 1 0 1.827894 -1.252002 1.055552 7 1 0 0.229725 -2.498432 -0.373291 8 1 0 0.311379 2.492127 -0.371558 9 6 0 -1.468946 -0.669767 0.249953 10 1 0 -2.026227 -1.211647 -0.528938 11 1 0 -1.331739 -1.219900 1.192509 12 6 0 -1.447473 0.713171 0.251147 13 1 0 -1.986190 1.274376 -0.526971 14 1 0 -1.290859 1.257355 1.194040 15 1 0 0.113089 1.041827 -1.507859 16 1 0 0.077854 -1.041994 -1.508543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3829542 3.8446077 2.4515262 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1563920339 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=883512. SCF Done: E(RAM1) = 0.111689478358 A.U. after 14 cycles Convg = 0.3081D-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 0.000254919 -0.000143646 -0.000323846 2 6 -0.000559686 0.000853690 0.000265201 3 6 -0.000350129 0.000583677 -0.000456834 4 6 0.000173350 -0.000232959 0.000378395 5 1 -0.000141498 0.000218841 0.000259416 6 1 -0.000181056 0.000233825 -0.000230322 7 1 0.000058736 -0.000098873 -0.000042451 8 1 0.000052354 -0.000153856 -0.000018889 9 6 -0.000160127 0.000379993 0.000075671 10 1 0.000301822 -0.000528393 0.000141825 11 1 0.000279480 -0.000654801 -0.000096966 12 6 -0.000148349 0.000233216 0.000088962 13 1 0.000322121 -0.000581109 -0.000180688 14 1 0.000299014 -0.000657652 0.000104594 15 1 -0.000116852 0.000280429 0.000121413 16 1 -0.000084098 0.000267621 -0.000085481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853690 RMS 0.000319067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000293638 RMS 0.000088114 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 --- -0.04426 0.01140 0.01355 0.01914 0.02133 Eigenvalues --- 0.02693 0.02785 0.03054 0.03727 0.03969 Eigenvalues --- 0.04737 0.04846 0.05439 0.05558 0.05861 Eigenvalues --- 0.05903 0.06039 0.06472 0.07740 0.08456 Eigenvalues --- 0.09118 0.10494 0.10870 0.12563 0.12648 Eigenvalues --- 0.12901 0.13244 0.15886 0.25005 0.25180 Eigenvalues --- 0.27466 0.28058 0.28196 0.28589 0.28973 Eigenvalues --- 0.29358 0.33430 0.33446 0.38532 0.38727 Eigenvalues --- 0.40572 0.54417 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.34288 0.33354 0.23805 0.23017 0.18448 R8 D36 R14 D69 D74 1 0.18280 -0.18168 0.17585 0.15588 -0.15545 RFO step: Lambda0=4.737279700D-07 Lambda=-7.38231892D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00384569 RMS(Int)= 0.00001883 Iteration 2 RMS(Cart)= 0.00001319 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61098 0.00016 0.00000 0.00043 0.00043 2.61141 R2 2.64125 0.00021 0.00000 0.00125 0.00124 2.64249 R3 2.08164 0.00010 0.00000 0.00098 0.00098 2.08262 R4 5.13247 -0.00007 0.00000 -0.00476 -0.00476 5.12771 R5 5.24417 -0.00019 0.00000 -0.00978 -0.00977 5.23440 R6 2.07646 -0.00008 0.00000 0.00011 0.00012 2.07658 R7 4.01545 -0.00013 0.00000 -0.00894 -0.00895 4.00650 R8 4.53520 -0.00026 0.00000 -0.02064 -0.02064 4.51456 R9 4.56225 -0.00029 0.00000 -0.01928 -0.01928 4.54297 R10 2.08014 0.00001 0.00000 0.00006 0.00006 2.08019 R11 2.61131 0.00025 0.00000 0.00038 0.00038 2.61169 R12 2.07655 -0.00006 0.00000 0.00012 0.00014 2.07668 R13 4.00441 -0.00005 0.00000 0.00107 0.00107 4.00548 R14 4.52887 -0.00023 0.00000 -0.01453 -0.01454 4.51433 R15 4.55678 -0.00023 0.00000 -0.01419 -0.01420 4.54259 R16 2.08024 0.00002 0.00000 0.00004 0.00005 2.08029 R17 2.08160 0.00011 0.00000 0.00105 0.00105 2.08264 R18 5.12947 -0.00004 0.00000 -0.00195 -0.00195 5.12752 R19 5.24625 -0.00018 0.00000 -0.01105 -0.01105 5.23519 R20 4.86139 0.00007 0.00000 0.00804 0.00802 4.86941 R21 4.87168 0.00001 0.00000 -0.00089 -0.00090 4.87078 R22 2.07944 -0.00002 0.00000 0.00003 0.00004 2.07948 R23 2.07860 0.00005 0.00000 -0.00057 -0.00057 2.07803 R24 2.61369 0.00010 0.00000 -0.00038 -0.00038 2.61331 R25 4.48126 -0.00012 0.00000 -0.00888 -0.00887 4.47239 R26 2.07924 -0.00004 0.00000 0.00013 0.00013 2.07937 R27 2.07845 0.00004 0.00000 -0.00051 -0.00052 2.07793 R28 4.48684 -0.00018 0.00000 -0.01408 -0.01407 4.47277 A1 2.11299 0.00005 0.00000 0.00247 0.00246 2.11544 A2 2.09202 -0.00013 0.00000 -0.00412 -0.00412 2.08790 A3 2.06555 0.00007 0.00000 0.00077 0.00077 2.06632 A4 1.56669 0.00000 0.00000 0.00113 0.00113 1.56782 A5 1.76521 0.00003 0.00000 0.00285 0.00285 1.76806 A6 2.15088 -0.00008 0.00000 -0.00348 -0.00349 2.14738 A7 1.74902 -0.00010 0.00000 -0.00410 -0.00411 1.74491 A8 2.09606 0.00000 0.00000 -0.00196 -0.00197 2.09409 A9 2.20729 -0.00002 0.00000 0.00322 0.00320 2.21049 A10 2.11473 0.00004 0.00000 0.00244 0.00244 2.11717 A11 1.53644 0.00013 0.00000 0.00643 0.00645 1.54289 A12 1.47774 0.00005 0.00000 0.00047 0.00047 1.47821 A13 2.00369 -0.00006 0.00000 -0.00134 -0.00133 2.00236 A14 0.79165 0.00006 0.00000 0.00452 0.00453 0.79618 A15 1.27342 -0.00011 0.00000 -0.00865 -0.00866 1.26476 A16 2.01365 -0.00001 0.00000 -0.00208 -0.00209 2.01155 A17 2.09475 0.00005 0.00000 -0.00057 -0.00058 2.09417 A18 2.21115 -0.00007 0.00000 -0.00035 -0.00038 2.21077 A19 2.11449 0.00000 0.00000 0.00250 0.00251 2.11700 A20 1.53629 0.00010 0.00000 0.00642 0.00644 1.54273 A21 1.47677 0.00004 0.00000 0.00094 0.00095 1.47772 A22 2.00318 -0.00004 0.00000 -0.00083 -0.00082 2.00236 A23 0.79275 0.00006 0.00000 0.00350 0.00350 0.79624 A24 1.27466 -0.00010 0.00000 -0.00980 -0.00980 1.26486 A25 2.01635 -0.00002 0.00000 -0.00451 -0.00452 2.01183 A26 2.11307 0.00005 0.00000 0.00243 0.00242 2.11549 A27 2.06585 0.00007 0.00000 0.00046 0.00045 2.06630 A28 1.56954 -0.00002 0.00000 -0.00145 -0.00145 1.56808 A29 1.76795 0.00001 0.00000 0.00048 0.00048 1.76842 A30 2.09161 -0.00013 0.00000 -0.00373 -0.00372 2.08789 A31 2.15052 -0.00008 0.00000 -0.00305 -0.00306 2.14747 A32 1.74871 -0.00010 0.00000 -0.00371 -0.00371 1.74501 A33 1.91691 0.00009 0.00000 0.00239 0.00238 1.91929 A34 0.83732 0.00005 0.00000 -0.00047 -0.00047 0.83685 A35 2.10306 -0.00004 0.00000 -0.00847 -0.00849 2.09457 A36 1.57319 0.00001 0.00000 0.00039 0.00039 1.57358 A37 0.87051 0.00007 0.00000 0.00159 0.00159 0.87210 A38 1.38256 -0.00005 0.00000 -0.00404 -0.00402 1.37853 A39 1.33842 -0.00011 0.00000 -0.00890 -0.00888 1.32954 A40 2.34719 0.00006 0.00000 0.00110 0.00110 2.34829 A41 0.76420 -0.00002 0.00000 -0.00048 -0.00048 0.76372 A42 2.00802 0.00005 0.00000 0.00360 0.00354 2.01156 A43 2.09538 -0.00004 0.00000 -0.00166 -0.00169 2.09369 A44 1.29548 -0.00015 0.00000 -0.01232 -0.01233 1.28316 A45 2.09141 0.00005 0.00000 0.00431 0.00429 2.09570 A46 2.06641 -0.00011 0.00000 -0.00791 -0.00792 2.05849 A47 1.71880 0.00010 0.00000 0.00395 0.00396 1.72275 A48 0.83647 0.00002 0.00000 0.00016 0.00016 0.83663 A49 1.57377 0.00001 0.00000 -0.00007 -0.00007 1.57370 A50 2.10115 -0.00003 0.00000 -0.00693 -0.00695 2.09420 A51 0.86973 0.00007 0.00000 0.00229 0.00230 0.87202 A52 1.91739 0.00007 0.00000 0.00177 0.00176 1.91915 A53 2.34669 0.00004 0.00000 0.00131 0.00130 2.34800 A54 1.38091 -0.00001 0.00000 -0.00277 -0.00275 1.37816 A55 1.33718 -0.00011 0.00000 -0.00764 -0.00762 1.32956 A56 0.76282 -0.00002 0.00000 0.00068 0.00068 0.76350 A57 2.09645 -0.00007 0.00000 -0.00269 -0.00271 2.09374 A58 2.09170 0.00007 0.00000 0.00415 0.00414 2.09584 A59 1.71931 0.00008 0.00000 0.00317 0.00317 1.72248 A60 2.00823 0.00005 0.00000 0.00349 0.00345 2.01169 A61 1.29458 -0.00015 0.00000 -0.01158 -0.01158 1.28300 A62 2.06352 -0.00010 0.00000 -0.00530 -0.00531 2.05821 D1 2.94848 0.00003 0.00000 0.00195 0.00194 2.95042 D2 0.98896 -0.00016 0.00000 -0.00900 -0.00903 0.97993 D3 -0.60303 -0.00002 0.00000 -0.00081 -0.00081 -0.60384 D4 -0.02019 0.00014 0.00000 0.00782 0.00781 -0.01237 D5 -1.97970 -0.00005 0.00000 -0.00312 -0.00316 -1.98286 D6 2.71149 0.00008 0.00000 0.00506 0.00506 2.71655 D7 -0.00172 0.00002 0.00000 0.00165 0.00164 -0.00008 D8 -2.97273 0.00013 0.00000 0.00764 0.00765 -2.96508 D9 -0.73082 0.00006 0.00000 0.00313 0.00313 -0.72769 D10 -1.08364 0.00005 0.00000 0.00367 0.00367 -1.07997 D11 2.96950 -0.00011 0.00000 -0.00462 -0.00463 2.96486 D12 -0.00151 0.00001 0.00000 0.00138 0.00137 -0.00014 D13 2.24039 -0.00007 0.00000 -0.00313 -0.00314 2.23725 D14 1.88757 -0.00007 0.00000 -0.00260 -0.00260 1.88497 D15 0.72925 -0.00003 0.00000 -0.00149 -0.00150 0.72775 D16 -2.24176 0.00008 0.00000 0.00450 0.00451 -2.23726 D17 0.00014 0.00001 0.00000 -0.00001 -0.00001 0.00013 D18 -0.35268 0.00000 0.00000 0.00052 0.00053 -0.35215 D19 1.08189 -0.00003 0.00000 -0.00179 -0.00180 1.08009 D20 -1.88912 0.00009 0.00000 0.00420 0.00420 -1.88491 D21 0.35279 0.00001 0.00000 -0.00031 -0.00031 0.35248 D22 -0.00003 0.00001 0.00000 0.00023 0.00023 0.00020 D23 -2.79617 -0.00003 0.00000 -0.00350 -0.00348 -2.79966 D24 -0.00028 -0.00001 0.00000 0.00002 0.00002 -0.00026 D25 -2.19403 0.00008 0.00000 0.00633 0.00631 -2.18771 D26 -1.76339 -0.00010 0.00000 -0.00385 -0.00384 -1.76723 D27 1.31580 -0.00007 0.00000 -0.00383 -0.00381 1.31199 D28 -2.17150 -0.00006 0.00000 -0.00031 -0.00031 -2.17181 D29 1.91794 0.00004 0.00000 0.00600 0.00598 1.92393 D30 2.34858 -0.00015 0.00000 -0.00419 -0.00417 2.34441 D31 1.94638 -0.00010 0.00000 -0.00474 -0.00471 1.94166 D32 -2.95091 0.00002 0.00000 0.00062 0.00062 -2.95029 D33 0.01760 -0.00008 0.00000 -0.00505 -0.00504 0.01256 D34 -0.98941 0.00017 0.00000 0.00969 0.00971 -0.97970 D35 1.97911 0.00007 0.00000 0.00403 0.00404 1.98315 D36 0.60652 -0.00001 0.00000 -0.00228 -0.00228 0.60424 D37 -2.70815 -0.00011 0.00000 -0.00794 -0.00795 -2.71610 D38 2.79645 0.00002 0.00000 0.00330 0.00329 2.79974 D39 2.19254 -0.00007 0.00000 -0.00535 -0.00534 2.18720 D40 -0.00028 -0.00001 0.00000 0.00002 0.00002 -0.00026 D41 1.76252 0.00010 0.00000 0.00464 0.00463 1.76715 D42 -1.31304 0.00005 0.00000 0.00136 0.00135 -1.31169 D43 -1.91695 -0.00003 0.00000 -0.00729 -0.00728 -1.92423 D44 2.17341 0.00002 0.00000 -0.00192 -0.00192 2.17150 D45 -2.34697 0.00013 0.00000 0.00269 0.00270 -2.34427 D46 1.00598 0.00012 0.00000 0.00759 0.00758 1.01356 D47 -0.40643 -0.00002 0.00000 0.00101 0.00101 -0.40542 D48 0.00012 0.00000 0.00000 0.00016 0.00016 0.00028 D49 -0.04632 -0.00002 0.00000 -0.00213 -0.00212 -0.04844 D50 1.79111 -0.00008 0.00000 -0.00871 -0.00871 1.78240 D51 -1.80731 0.00006 0.00000 0.00448 0.00448 -1.80283 D52 0.45445 0.00004 0.00000 0.00294 0.00294 0.45738 D53 0.00015 0.00001 0.00000 -0.00001 -0.00001 0.00014 D54 0.40669 0.00002 0.00000 -0.00086 -0.00086 0.40583 D55 0.36026 0.00001 0.00000 -0.00315 -0.00314 0.35712 D56 2.19769 -0.00006 0.00000 -0.00973 -0.00973 2.18796 D57 -1.40073 0.00008 0.00000 0.00346 0.00346 -1.39727 D58 0.86102 0.00006 0.00000 0.00192 0.00192 0.86294 D59 -0.35956 -0.00001 0.00000 0.00317 0.00317 -0.35640 D60 0.04699 0.00001 0.00000 0.00232 0.00232 0.04930 D61 0.00055 -0.00001 0.00000 0.00004 0.00004 0.00059 D62 1.83798 -0.00007 0.00000 -0.00655 -0.00655 1.83143 D63 -1.76044 0.00007 0.00000 0.00664 0.00664 -1.75380 D64 0.50131 0.00005 0.00000 0.00510 0.00510 0.50641 D65 -2.19888 0.00006 0.00000 0.01084 0.01084 -2.18804 D66 -1.79233 0.00007 0.00000 0.00999 0.00999 -1.78234 D67 -1.83877 0.00006 0.00000 0.00770 0.00771 -1.83106 D68 -0.00134 -0.00001 0.00000 0.00112 0.00112 -0.00022 D69 2.68343 0.00013 0.00000 0.01431 0.01431 2.69774 D70 -1.33801 0.00012 0.00000 0.01277 0.01277 -1.32524 D71 1.40347 -0.00008 0.00000 -0.00544 -0.00544 1.39803 D72 1.81002 -0.00007 0.00000 -0.00629 -0.00629 1.80373 D73 1.76359 -0.00008 0.00000 -0.00857 -0.00858 1.75501 D74 -2.68217 -0.00015 0.00000 -0.01516 -0.01516 -2.69733 D75 0.00260 -0.00001 0.00000 -0.00197 -0.00197 0.00063 D76 2.26435 -0.00002 0.00000 -0.00351 -0.00352 2.26083 D77 -0.86148 -0.00006 0.00000 -0.00122 -0.00121 -0.86269 D78 -0.45493 -0.00004 0.00000 -0.00207 -0.00206 -0.45699 D79 -0.50137 -0.00005 0.00000 -0.00435 -0.00434 -0.50571 D80 1.33606 -0.00012 0.00000 -0.01094 -0.01093 1.32513 D81 -2.26236 0.00002 0.00000 0.00225 0.00226 -2.26010 D82 -0.00060 0.00000 0.00000 0.00071 0.00071 0.00011 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.017898 0.001800 NO RMS Displacement 0.003843 0.001200 NO Predicted change in Energy=-3.690183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278764 -1.261944 0.699300 2 6 0 0.513095 -0.384450 1.415268 3 6 0 0.512907 -0.384206 -1.415172 4 6 0 -0.278854 -1.261888 -0.699044 5 1 0 -1.044613 -1.856427 1.223356 6 1 0 -1.044707 -1.856451 -1.223030 7 1 0 0.368800 -0.273645 -2.498991 8 1 0 0.369187 -0.274084 2.499080 9 6 0 -0.261467 1.451411 -0.691578 10 1 0 0.519543 1.998308 -1.240979 11 1 0 -1.199805 1.293688 -1.242821 12 6 0 -0.261740 1.451460 0.691326 13 1 0 0.519108 1.998181 1.241015 14 1 0 -1.200074 1.293209 1.242321 15 1 0 1.506015 -0.081186 1.049374 16 1 0 1.506038 -0.081264 -1.049425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381899 0.000000 3 C 2.422428 2.830440 0.000000 4 C 1.398345 2.422271 1.382046 0.000000 5 H 1.102075 2.151743 3.399284 2.153018 0.000000 6 H 2.153012 3.399139 2.151879 1.102087 2.446387 7 H 3.409566 3.918485 1.098933 2.153111 4.284718 8 H 2.152885 1.098881 3.918437 3.409357 2.475906 9 C 3.049121 2.899850 2.119607 2.713365 3.901549 10 H 3.877012 3.568364 2.388883 3.400002 4.835133 11 H 3.339372 3.579889 2.403834 2.770345 4.003665 12 C 2.713469 2.120147 2.899497 3.048882 3.440648 13 H 3.399775 2.389002 3.568072 3.876677 4.159752 14 H 2.769926 2.404038 3.579147 3.338573 3.153527 15 H 2.168450 1.100790 2.674336 2.763473 3.112467 16 H 2.763615 2.674429 1.100842 2.168521 3.850008 6 7 8 9 10 6 H 0.000000 7 H 2.476156 0.000000 8 H 4.284517 4.998071 0.000000 9 C 3.440619 2.576780 3.681760 0.000000 10 H 4.160092 2.601363 4.378860 1.100415 0.000000 11 H 3.154016 2.548533 4.349881 1.099647 1.858131 12 C 3.901291 3.681262 2.577507 1.382905 2.154820 13 H 4.834793 4.378519 2.601613 2.154802 2.481994 14 H 4.002805 4.349001 2.549203 2.155453 3.101778 15 H 3.849879 3.731111 1.852360 2.916121 3.247020 16 H 3.112511 1.852447 3.731153 2.366689 2.309650 11 12 13 14 15 11 H 0.000000 12 C 2.155408 0.000000 13 H 3.101679 1.100357 0.000000 14 H 2.485142 1.099595 1.858111 0.000000 15 H 3.803406 2.366888 2.309649 3.041235 0.000000 16 H 3.041296 2.916247 3.247189 3.803198 2.098799 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 1.257683 0.696945 0.285736 2 6 0 0.386316 1.414559 -0.511381 3 6 0 0.380814 -1.415876 -0.511289 4 6 0 1.255029 -0.701397 0.285779 5 1 0 1.848505 1.219879 1.055177 6 1 0 1.843984 -1.226503 1.055190 7 1 0 0.267372 -2.499491 -0.367888 8 1 0 0.277097 2.498571 -0.368107 9 6 0 -1.458097 -0.688890 0.252015 10 1 0 -2.001289 -1.237257 -0.532300 11 1 0 -1.307065 -1.240445 1.191270 12 6 0 -1.455579 0.694012 0.252333 13 1 0 -1.996554 1.244733 -0.531782 14 1 0 -1.301971 1.244691 1.191624 15 1 0 0.088372 1.049251 -1.506126 16 1 0 0.084551 -1.049545 -1.506218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3744098 3.8551041 2.4510014 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1707308967 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=883512. SCF Done: E(RAM1) = 0.111657897526 A.U. after 12 cycles Convg = 0.5606D-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 0.000164806 0.000246200 -0.000575290 2 6 -0.000131667 -0.000420662 -0.000203128 3 6 -0.000186825 -0.000496588 0.000276079 4 6 0.000219746 0.000304105 0.000467785 5 1 0.000094422 0.000107671 -0.000138789 6 1 0.000101350 0.000123555 0.000138694 7 1 0.000000379 -0.000021949 0.000030378 8 1 -0.000003308 0.000002416 0.000007825 9 6 -0.000037880 0.000288691 0.000306209 10 1 -0.000102284 0.000018722 0.000047802 11 1 0.000042474 -0.000108350 0.000087724 12 6 -0.000003941 0.000243721 -0.000323907 13 1 -0.000084048 0.000038091 -0.000028905 14 1 0.000017683 -0.000099611 -0.000079293 15 1 -0.000031741 -0.000108612 -0.000072163 16 1 -0.000059164 -0.000117399 0.000058980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575290 RMS 0.000198929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000889843 RMS 0.000100954 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 --- -0.04356 0.00611 0.01220 0.01484 0.02132 Eigenvalues --- 0.02689 0.02802 0.03057 0.03710 0.03961 Eigenvalues --- 0.04738 0.04848 0.05439 0.05519 0.05855 Eigenvalues --- 0.05894 0.06031 0.06467 0.07736 0.08349 Eigenvalues --- 0.09125 0.10513 0.10877 0.12541 0.12638 Eigenvalues --- 0.12875 0.13247 0.15870 0.24997 0.25176 Eigenvalues --- 0.27505 0.28043 0.28210 0.28618 0.28970 Eigenvalues --- 0.29372 0.33429 0.33447 0.38533 0.38978 Eigenvalues --- 0.40442 0.55004 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.33517 0.33004 0.23950 0.23420 0.18699 D36 R8 D69 D74 R14 1 -0.18562 0.16911 0.16549 -0.16548 0.16521 RFO step: Lambda0=1.352563589D-06 Lambda=-6.89533987D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131450 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61141 -0.00033 0.00000 -0.00048 -0.00048 2.61093 R2 2.64249 -0.00089 0.00000 -0.00247 -0.00248 2.64001 R3 2.08262 -0.00019 0.00000 -0.00067 -0.00067 2.08195 R4 5.12771 -0.00007 0.00000 -0.00375 -0.00375 5.12397 R5 5.23440 -0.00002 0.00000 -0.00694 -0.00694 5.22746 R6 2.07658 0.00003 0.00000 0.00006 0.00007 2.07665 R7 4.00650 0.00004 0.00000 -0.00185 -0.00185 4.00465 R8 4.51456 0.00008 0.00000 0.00192 0.00192 4.51648 R9 4.54297 0.00004 0.00000 -0.00219 -0.00219 4.54079 R10 2.08019 -0.00002 0.00000 -0.00002 -0.00002 2.08017 R11 2.61169 -0.00045 0.00000 -0.00069 -0.00069 2.61100 R12 2.07668 0.00000 0.00000 -0.00004 -0.00004 2.07665 R13 4.00548 0.00006 0.00000 -0.00385 -0.00385 4.00163 R14 4.51433 0.00009 0.00000 0.00085 0.00085 4.51519 R15 4.54259 0.00004 0.00000 -0.00283 -0.00283 4.53976 R16 2.08029 -0.00003 0.00000 -0.00006 -0.00006 2.08023 R17 2.08264 -0.00020 0.00000 -0.00072 -0.00072 2.08193 R18 5.12752 -0.00008 0.00000 -0.00455 -0.00455 5.12297 R19 5.23519 -0.00005 0.00000 -0.00664 -0.00665 5.22855 R20 4.86941 -0.00002 0.00000 -0.00307 -0.00307 4.86634 R21 4.87078 -0.00002 0.00000 -0.00085 -0.00085 4.86993 R22 2.07948 -0.00013 0.00000 -0.00020 -0.00020 2.07929 R23 2.07803 -0.00008 0.00000 -0.00007 -0.00007 2.07796 R24 2.61331 -0.00052 0.00000 -0.00015 -0.00015 2.61317 R25 4.47239 0.00003 0.00000 -0.00202 -0.00202 4.47038 R26 2.07937 -0.00009 0.00000 -0.00016 -0.00016 2.07921 R27 2.07793 -0.00006 0.00000 -0.00005 -0.00005 2.07788 R28 4.47277 0.00003 0.00000 -0.00107 -0.00106 4.47171 A1 2.11544 0.00004 0.00000 -0.00055 -0.00055 2.11490 A2 2.08790 -0.00001 0.00000 0.00087 0.00087 2.08877 A3 2.06632 -0.00003 0.00000 -0.00024 -0.00025 2.06608 A4 1.56782 0.00004 0.00000 0.00001 0.00001 1.56783 A5 1.76806 0.00002 0.00000 -0.00016 -0.00016 1.76789 A6 2.14738 -0.00002 0.00000 -0.00029 -0.00029 2.14709 A7 1.74491 -0.00001 0.00000 -0.00072 -0.00072 1.74420 A8 2.09409 0.00004 0.00000 0.00062 0.00062 2.09471 A9 2.21049 0.00002 0.00000 -0.00099 -0.00100 2.20949 A10 2.11717 -0.00005 0.00000 -0.00033 -0.00033 2.11685 A11 1.54289 -0.00004 0.00000 -0.00082 -0.00082 1.54207 A12 1.47821 -0.00001 0.00000 0.00149 0.00149 1.47969 A13 2.00236 0.00000 0.00000 -0.00025 -0.00025 2.00210 A14 0.79618 -0.00004 0.00000 -0.00005 -0.00005 0.79613 A15 1.26476 0.00004 0.00000 0.00169 0.00170 1.26646 A16 2.01155 -0.00001 0.00000 0.00089 0.00088 2.01243 A17 2.09417 0.00002 0.00000 0.00042 0.00042 2.09459 A18 2.21077 0.00003 0.00000 -0.00034 -0.00034 2.21043 A19 2.11700 -0.00003 0.00000 -0.00038 -0.00038 2.11662 A20 1.54273 -0.00004 0.00000 -0.00114 -0.00113 1.54160 A21 1.47772 0.00000 0.00000 0.00125 0.00125 1.47896 A22 2.00236 -0.00001 0.00000 -0.00030 -0.00031 2.00205 A23 0.79624 -0.00005 0.00000 0.00004 0.00004 0.79628 A24 1.26486 0.00003 0.00000 0.00212 0.00212 1.26698 A25 2.01183 -0.00002 0.00000 0.00139 0.00139 2.01322 A26 2.11549 0.00002 0.00000 -0.00064 -0.00064 2.11484 A27 2.06630 -0.00002 0.00000 -0.00009 -0.00009 2.06621 A28 1.56808 0.00003 0.00000 0.00044 0.00044 1.56853 A29 1.76842 0.00001 0.00000 0.00020 0.00020 1.76863 A30 2.08789 0.00000 0.00000 0.00083 0.00083 2.08872 A31 2.14747 -0.00002 0.00000 -0.00029 -0.00029 2.14717 A32 1.74501 -0.00001 0.00000 -0.00071 -0.00071 1.74430 A33 1.91929 -0.00009 0.00000 -0.00045 -0.00045 1.91884 A34 0.83685 -0.00007 0.00000 0.00066 0.00066 0.83751 A35 2.09457 -0.00004 0.00000 0.00296 0.00295 2.09753 A36 1.57358 -0.00002 0.00000 -0.00014 -0.00014 1.57344 A37 0.87210 -0.00010 0.00000 0.00046 0.00046 0.87256 A38 1.37853 0.00003 0.00000 0.00071 0.00071 1.37925 A39 1.32954 0.00003 0.00000 0.00130 0.00130 1.33084 A40 2.34829 -0.00008 0.00000 -0.00011 -0.00011 2.34818 A41 0.76372 -0.00001 0.00000 0.00036 0.00036 0.76408 A42 2.01156 0.00002 0.00000 -0.00036 -0.00036 2.01121 A43 2.09369 0.00002 0.00000 0.00076 0.00076 2.09445 A44 1.28316 0.00007 0.00000 0.00339 0.00339 1.28655 A45 2.09570 -0.00003 0.00000 -0.00134 -0.00134 2.09436 A46 2.05849 0.00001 0.00000 0.00092 0.00092 2.05941 A47 1.72275 -0.00008 0.00000 -0.00124 -0.00124 1.72151 A48 0.83663 -0.00004 0.00000 0.00052 0.00052 0.83714 A49 1.57370 -0.00005 0.00000 -0.00031 -0.00031 1.57339 A50 2.09420 -0.00003 0.00000 0.00255 0.00255 2.09675 A51 0.87202 -0.00008 0.00000 0.00036 0.00036 0.87238 A52 1.91915 -0.00009 0.00000 -0.00051 -0.00052 1.91864 A53 2.34800 -0.00007 0.00000 -0.00039 -0.00039 2.34761 A54 1.37816 0.00002 0.00000 0.00050 0.00050 1.37866 A55 1.32956 0.00003 0.00000 0.00084 0.00085 1.33040 A56 0.76350 0.00000 0.00000 0.00010 0.00010 0.76361 A57 2.09374 0.00004 0.00000 0.00097 0.00097 2.09471 A58 2.09584 -0.00004 0.00000 -0.00129 -0.00129 2.09455 A59 1.72248 -0.00007 0.00000 -0.00114 -0.00115 1.72133 A60 2.01169 0.00002 0.00000 -0.00015 -0.00015 2.01154 A61 1.28300 0.00006 0.00000 0.00302 0.00302 1.28602 A62 2.05821 0.00002 0.00000 0.00020 0.00019 2.05841 D1 2.95042 0.00004 0.00000 0.00153 0.00153 2.95195 D2 0.97993 0.00004 0.00000 0.00310 0.00310 0.98302 D3 -0.60384 0.00002 0.00000 0.00160 0.00160 -0.60225 D4 -0.01237 0.00001 0.00000 0.00102 0.00102 -0.01136 D5 -1.98286 0.00001 0.00000 0.00258 0.00258 -1.98028 D6 2.71655 -0.00001 0.00000 0.00109 0.00109 2.71763 D7 -0.00008 0.00000 0.00000 -0.00024 -0.00024 -0.00032 D8 -2.96508 -0.00003 0.00000 -0.00098 -0.00098 -2.96606 D9 -0.72769 -0.00004 0.00000 -0.00107 -0.00107 -0.72876 D10 -1.07997 -0.00004 0.00000 -0.00174 -0.00174 -1.08171 D11 2.96486 0.00003 0.00000 0.00038 0.00037 2.96524 D12 -0.00014 0.00000 0.00000 -0.00036 -0.00036 -0.00050 D13 2.23725 -0.00001 0.00000 -0.00045 -0.00045 2.23680 D14 1.88497 -0.00001 0.00000 -0.00112 -0.00112 1.88385 D15 0.72775 0.00004 0.00000 0.00083 0.00083 0.72857 D16 -2.23726 0.00001 0.00000 0.00009 0.00009 -2.23717 D17 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D18 -0.35215 0.00000 0.00000 -0.00067 -0.00067 -0.35282 D19 1.08009 0.00004 0.00000 0.00143 0.00143 1.08152 D20 -1.88491 0.00001 0.00000 0.00069 0.00069 -1.88422 D21 0.35248 0.00000 0.00000 0.00061 0.00061 0.35308 D22 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00013 D23 -2.79966 -0.00002 0.00000 0.00158 0.00158 -2.79807 D24 -0.00026 0.00001 0.00000 0.00000 0.00000 -0.00026 D25 -2.18771 0.00001 0.00000 -0.00202 -0.00202 -2.18973 D26 -1.76723 0.00005 0.00000 0.00130 0.00130 -1.76593 D27 1.31199 -0.00001 0.00000 0.00202 0.00202 1.31400 D28 -2.17181 0.00002 0.00000 0.00044 0.00044 -2.17137 D29 1.92393 0.00002 0.00000 -0.00158 -0.00159 1.92234 D30 2.34441 0.00006 0.00000 0.00174 0.00174 2.34614 D31 1.94166 0.00004 0.00000 0.00213 0.00213 1.94379 D32 -2.95029 -0.00005 0.00000 -0.00183 -0.00183 -2.95212 D33 0.01256 -0.00002 0.00000 -0.00118 -0.00118 0.01139 D34 -0.97970 -0.00006 0.00000 -0.00348 -0.00348 -0.98318 D35 1.98315 -0.00003 0.00000 -0.00283 -0.00283 1.98033 D36 0.60424 -0.00001 0.00000 -0.00102 -0.00102 0.60322 D37 -2.71610 0.00002 0.00000 -0.00037 -0.00037 -2.71646 D38 2.79974 0.00002 0.00000 -0.00161 -0.00161 2.79812 D39 2.18720 0.00000 0.00000 0.00206 0.00206 2.18926 D40 -0.00026 0.00001 0.00000 0.00000 0.00000 -0.00026 D41 1.76715 -0.00006 0.00000 -0.00159 -0.00159 1.76557 D42 -1.31169 0.00001 0.00000 -0.00150 -0.00150 -1.31320 D43 -1.92423 -0.00001 0.00000 0.00217 0.00217 -1.92206 D44 2.17150 0.00000 0.00000 0.00011 0.00011 2.17161 D45 -2.34427 -0.00007 0.00000 -0.00148 -0.00148 -2.34575 D46 1.01356 -0.00002 0.00000 -0.00238 -0.00238 1.01118 D47 -0.40542 0.00007 0.00000 -0.00080 -0.00080 -0.40622 D48 0.00028 0.00001 0.00000 -0.00010 -0.00010 0.00018 D49 -0.04844 0.00001 0.00000 0.00089 0.00089 -0.04755 D50 1.78240 0.00002 0.00000 0.00251 0.00251 1.78492 D51 -1.80283 0.00006 0.00000 0.00127 0.00127 -1.80156 D52 0.45738 -0.00001 0.00000 -0.00035 -0.00035 0.45704 D53 0.00014 0.00000 0.00000 0.00000 0.00000 0.00013 D54 0.40583 -0.00007 0.00000 0.00069 0.00069 0.40653 D55 0.35712 -0.00007 0.00000 0.00169 0.00169 0.35880 D56 2.18796 -0.00006 0.00000 0.00331 0.00331 2.19127 D57 -1.39727 -0.00001 0.00000 0.00206 0.00206 -1.39521 D58 0.86294 -0.00009 0.00000 0.00045 0.00045 0.86339 D59 -0.35640 0.00006 0.00000 -0.00187 -0.00187 -0.35827 D60 0.04930 -0.00001 0.00000 -0.00118 -0.00118 0.04813 D61 0.00059 0.00000 0.00000 -0.00019 -0.00019 0.00040 D62 1.83143 0.00001 0.00000 0.00144 0.00144 1.83286 D63 -1.75380 0.00005 0.00000 0.00019 0.00019 -1.75361 D64 0.50641 -0.00002 0.00000 -0.00142 -0.00142 0.50498 D65 -2.18804 0.00006 0.00000 -0.00384 -0.00384 -2.19188 D66 -1.78234 -0.00001 0.00000 -0.00315 -0.00314 -1.78549 D67 -1.83106 -0.00001 0.00000 -0.00215 -0.00215 -1.83321 D68 -0.00022 0.00000 0.00000 -0.00053 -0.00053 -0.00075 D69 2.69774 0.00005 0.00000 -0.00178 -0.00178 2.69596 D70 -1.32524 -0.00003 0.00000 -0.00339 -0.00339 -1.32863 D71 1.39803 0.00001 0.00000 -0.00136 -0.00136 1.39667 D72 1.80373 -0.00006 0.00000 -0.00066 -0.00066 1.80307 D73 1.75501 -0.00005 0.00000 0.00033 0.00033 1.75534 D74 -2.69733 -0.00004 0.00000 0.00195 0.00195 -2.69538 D75 0.00063 0.00000 0.00000 0.00070 0.00070 0.00133 D76 2.26083 -0.00007 0.00000 -0.00091 -0.00091 2.25993 D77 -0.86269 0.00009 0.00000 -0.00060 -0.00060 -0.86329 D78 -0.45699 0.00002 0.00000 0.00009 0.00009 -0.45690 D79 -0.50571 0.00003 0.00000 0.00108 0.00109 -0.50462 D80 1.32513 0.00004 0.00000 0.00271 0.00271 1.32784 D81 -2.26010 0.00008 0.00000 0.00146 0.00146 -2.25864 D82 0.00011 0.00001 0.00000 -0.00015 -0.00015 -0.00004 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.005916 0.001800 NO RMS Displacement 0.001315 0.001200 NO Predicted change in Energy=-2.769994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279680 -1.260876 0.698696 2 6 0 0.513710 -0.384607 1.413976 3 6 0 0.513254 -0.383863 -1.413427 4 6 0 -0.279788 -1.260660 -0.698339 5 1 0 -1.045963 -1.854555 1.222289 6 1 0 -1.045788 -1.854511 -1.222119 7 1 0 0.371247 -0.273430 -2.497517 8 1 0 0.371856 -0.274297 2.498099 9 6 0 -0.260973 1.450226 -0.691767 10 1 0 0.517799 1.999306 -1.241959 11 1 0 -1.199887 1.291506 -1.241669 12 6 0 -0.261223 1.450537 0.691060 13 1 0 0.517618 1.999179 1.241510 14 1 0 -1.199982 1.290840 1.240859 15 1 0 1.506299 -0.082092 1.046602 16 1 0 1.506166 -0.081994 -1.046295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381644 0.000000 3 C 2.420528 2.827403 0.000000 4 C 1.397035 2.420533 1.381680 0.000000 5 H 1.101723 2.151760 3.397218 2.151406 0.000000 6 H 2.151477 3.397300 2.151747 1.101707 2.444407 7 H 3.408010 3.915665 1.098914 2.153024 4.283152 8 H 2.153066 1.098915 3.915614 3.408045 2.476917 9 C 3.046936 2.898430 2.117570 2.710960 3.898897 10 H 3.876970 3.568899 2.389334 3.399859 4.834264 11 H 3.335634 3.577459 2.402335 2.766829 3.999059 12 C 2.711487 2.119169 2.897189 3.046533 3.438263 13 H 3.399748 2.390019 3.567576 3.876264 4.158896 14 H 2.766253 2.402880 3.575618 3.334277 3.149219 15 H 2.168016 1.100778 2.670008 2.761150 3.112320 16 H 2.761160 2.670108 1.100811 2.167939 3.847312 6 7 8 9 10 6 H 0.000000 7 H 2.476781 0.000000 8 H 4.283318 4.995616 0.000000 9 C 3.437804 2.575155 3.680992 0.000000 10 H 4.158978 2.600621 4.379338 1.100310 0.000000 11 H 3.149849 2.548458 4.348331 1.099611 1.857801 12 C 3.898606 3.679552 2.577058 1.382827 2.155129 13 H 4.833697 4.377956 2.601721 2.155252 2.483469 14 H 3.997908 4.346396 2.549703 2.154573 3.101141 15 H 3.847299 3.726356 1.852228 2.914305 3.247592 16 H 3.112105 1.852224 3.726442 2.365622 2.312350 11 12 13 14 15 11 H 0.000000 12 C 2.154489 0.000000 13 H 3.101097 1.100271 0.000000 14 H 2.482528 1.099569 1.857927 0.000000 15 H 3.800841 2.366325 2.312394 3.040828 0.000000 16 H 3.040953 2.913883 3.246931 3.799867 2.092897 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 1.258450 0.693207 0.286332 2 6 0 0.389806 1.412377 -0.511912 3 6 0 0.376874 -1.414996 -0.511954 4 6 0 1.252212 -0.703814 0.286195 5 1 0 1.850004 1.214120 1.056077 6 1 0 1.839425 -1.230264 1.055474 7 1 0 0.260962 -2.498622 -0.370768 8 1 0 0.283363 2.496945 -0.370499 9 6 0 -1.458470 -0.685553 0.251937 10 1 0 -2.005469 -1.233256 -0.530046 11 1 0 -1.307473 -1.236275 1.191644 12 6 0 -1.452821 0.697262 0.252427 13 1 0 -1.994639 1.250189 -0.529430 14 1 0 -1.296109 1.246226 1.192177 15 1 0 0.091371 1.046459 -1.506273 16 1 0 0.082252 -1.046417 -1.506506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3794138 3.8591483 2.4548513 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2143006562 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=883512. SCF Done: E(RAM1) = 0.111656141238 A.U. after 11 cycles Convg = 0.3235D-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 -0.000098575 -0.000204406 0.000198947 2 6 0.000121255 0.000428445 0.000246411 3 6 0.000178387 0.000413476 -0.000276492 4 6 -0.000111857 -0.000243838 -0.000182974 5 1 -0.000047108 -0.000029400 0.000107169 6 1 -0.000067205 -0.000020174 -0.000099542 7 1 -0.000022773 -0.000027560 -0.000007733 8 1 -0.000030679 -0.000014824 -0.000014725 9 6 0.000004839 0.000058032 -0.000322644 10 1 -0.000010513 0.000038652 0.000056819 11 1 -0.000044841 -0.000054120 -0.000013543 12 6 0.000054687 -0.000053447 0.000349504 13 1 -0.000020324 0.000042824 -0.000056296 14 1 -0.000049175 -0.000026295 0.000018023 15 1 0.000070503 -0.000154955 0.000008405 16 1 0.000073379 -0.000152410 -0.000011328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428445 RMS 0.000149927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000500700 RMS 0.000063796 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 --- -0.04558 0.00481 0.01201 0.01490 0.02133 Eigenvalues --- 0.02690 0.02798 0.03058 0.03704 0.03963 Eigenvalues --- 0.04733 0.04836 0.05437 0.05484 0.05849 Eigenvalues --- 0.05868 0.06033 0.06469 0.07734 0.08208 Eigenvalues --- 0.09126 0.10509 0.10858 0.12533 0.12637 Eigenvalues --- 0.12826 0.13247 0.15869 0.24994 0.25175 Eigenvalues --- 0.27497 0.28049 0.28215 0.28601 0.28960 Eigenvalues --- 0.29357 0.33429 0.33481 0.38525 0.39205 Eigenvalues --- 0.40703 0.56334 Eigenvectors required to have negative eigenvalues: R7 R13 R20 R21 D36 1 0.33766 0.33733 0.23169 0.22878 -0.17080 D3 D69 D74 R8 R18 1 0.17075 0.16226 -0.16221 0.15501 0.15459 RFO step: Lambda0=6.137366629D-07 Lambda=-1.95907511D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028986 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61093 0.00026 0.00000 0.00016 0.00016 2.61109 R2 2.64001 0.00050 0.00000 0.00122 0.00122 2.64123 R3 2.08195 0.00010 0.00000 0.00022 0.00022 2.08217 R4 5.12397 0.00005 0.00000 0.00076 0.00076 5.12472 R5 5.22746 -0.00001 0.00000 0.00034 0.00034 5.22780 R6 2.07665 -0.00003 0.00000 -0.00010 -0.00010 2.07655 R7 4.00465 -0.00002 0.00000 0.00089 0.00089 4.00554 R8 4.51648 -0.00004 0.00000 0.00076 0.00076 4.51724 R9 4.54079 -0.00002 0.00000 0.00050 0.00050 4.54129 R10 2.08017 0.00000 0.00000 0.00003 0.00003 2.08019 R11 2.61100 0.00030 0.00000 0.00029 0.00029 2.61128 R12 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R13 4.00163 -0.00001 0.00000 0.00234 0.00234 4.00397 R14 4.51519 -0.00004 0.00000 0.00154 0.00154 4.51673 R15 4.53976 -0.00001 0.00000 0.00126 0.00126 4.54102 R16 2.08023 -0.00001 0.00000 0.00003 0.00003 2.08026 R17 2.08193 0.00010 0.00000 0.00025 0.00025 2.08218 R18 5.12297 0.00006 0.00000 0.00122 0.00122 5.12419 R19 5.22855 0.00000 0.00000 0.00020 0.00020 5.22875 R20 4.86634 0.00003 0.00000 0.00182 0.00182 4.86816 R21 4.86993 0.00001 0.00000 0.00037 0.00037 4.87031 R22 2.07929 0.00001 0.00000 -0.00007 -0.00007 2.07922 R23 2.07796 0.00004 0.00000 0.00003 0.00003 2.07800 R24 2.61317 0.00036 0.00000 0.00006 0.00006 2.61322 R25 4.47038 0.00008 0.00000 0.00222 0.00222 4.47260 R26 2.07921 0.00001 0.00000 -0.00007 -0.00007 2.07914 R27 2.07788 0.00004 0.00000 0.00004 0.00004 2.07792 R28 4.47171 0.00007 0.00000 0.00152 0.00152 4.47323 A1 2.11490 -0.00001 0.00000 0.00011 0.00011 2.11501 A2 2.08877 -0.00002 0.00000 -0.00022 -0.00022 2.08855 A3 2.06608 0.00003 0.00000 0.00011 0.00011 2.06619 A4 1.56783 -0.00001 0.00000 0.00008 0.00008 1.56791 A5 1.76789 -0.00001 0.00000 0.00005 0.00005 1.76795 A6 2.14709 -0.00001 0.00000 -0.00016 -0.00016 2.14693 A7 1.74420 -0.00002 0.00000 -0.00013 -0.00013 1.74407 A8 2.09471 -0.00001 0.00000 -0.00002 -0.00002 2.09469 A9 2.20949 -0.00004 0.00000 -0.00017 -0.00017 2.20932 A10 2.11685 -0.00006 0.00000 -0.00028 -0.00028 2.11657 A11 1.54207 0.00004 0.00000 -0.00005 -0.00005 1.54203 A12 1.47969 0.00001 0.00000 -0.00019 -0.00019 1.47951 A13 2.00210 0.00006 0.00000 0.00026 0.00026 2.00236 A14 0.79613 0.00002 0.00000 -0.00006 -0.00006 0.79607 A15 1.26646 0.00006 0.00000 0.00044 0.00044 1.26690 A16 2.01243 0.00007 0.00000 0.00037 0.00037 2.01281 A17 2.09459 -0.00001 0.00000 0.00017 0.00017 2.09476 A18 2.21043 -0.00005 0.00000 -0.00069 -0.00069 2.20974 A19 2.11662 -0.00006 0.00000 -0.00025 -0.00025 2.11637 A20 1.54160 0.00004 0.00000 0.00002 0.00002 1.54162 A21 1.47896 0.00002 0.00000 -0.00004 -0.00004 1.47893 A22 2.00205 0.00006 0.00000 0.00031 0.00031 2.00236 A23 0.79628 0.00002 0.00000 -0.00019 -0.00019 0.79609 A24 1.26698 0.00005 0.00000 0.00023 0.00023 1.26721 A25 2.01322 0.00007 0.00000 -0.00001 -0.00001 2.01321 A26 2.11484 0.00000 0.00000 0.00013 0.00013 2.11497 A27 2.06621 0.00002 0.00000 0.00002 0.00002 2.06623 A28 1.56853 -0.00002 0.00000 -0.00031 -0.00031 1.56822 A29 1.76863 -0.00001 0.00000 -0.00033 -0.00033 1.76830 A30 2.08872 -0.00002 0.00000 -0.00015 -0.00015 2.08857 A31 2.14717 -0.00001 0.00000 -0.00010 -0.00010 2.14708 A32 1.74430 -0.00002 0.00000 -0.00006 -0.00006 1.74424 A33 1.91884 0.00006 0.00000 0.00014 0.00014 1.91898 A34 0.83751 0.00004 0.00000 -0.00018 -0.00018 0.83733 A35 2.09753 0.00005 0.00000 -0.00031 -0.00031 2.09722 A36 1.57344 0.00001 0.00000 0.00013 0.00013 1.57357 A37 0.87256 0.00003 0.00000 -0.00030 -0.00030 0.87226 A38 1.37925 0.00000 0.00000 -0.00011 -0.00011 1.37913 A39 1.33084 -0.00001 0.00000 -0.00030 -0.00030 1.33055 A40 2.34818 0.00005 0.00000 -0.00003 -0.00003 2.34815 A41 0.76408 0.00000 0.00000 -0.00026 -0.00026 0.76382 A42 2.01121 0.00003 0.00000 0.00028 0.00028 2.01149 A43 2.09445 -0.00003 0.00000 0.00001 0.00001 2.09446 A44 1.28655 0.00000 0.00000 -0.00005 -0.00005 1.28650 A45 2.09436 -0.00001 0.00000 -0.00003 -0.00003 2.09432 A46 2.05941 -0.00002 0.00000 -0.00065 -0.00065 2.05876 A47 1.72151 0.00003 0.00000 0.00015 0.00015 1.72167 A48 0.83714 0.00004 0.00000 -0.00010 -0.00010 0.83705 A49 1.57339 0.00002 0.00000 0.00010 0.00010 1.57349 A50 2.09675 0.00004 0.00000 -0.00005 -0.00005 2.09670 A51 0.87238 0.00003 0.00000 -0.00023 -0.00023 0.87215 A52 1.91864 0.00006 0.00000 0.00008 0.00008 1.91872 A53 2.34761 0.00005 0.00000 0.00004 0.00004 2.34764 A54 1.37866 0.00001 0.00000 0.00012 0.00012 1.37878 A55 1.33040 -0.00001 0.00000 -0.00014 -0.00014 1.33026 A56 0.76361 0.00000 0.00000 -0.00008 -0.00008 0.76352 A57 2.09471 -0.00004 0.00000 -0.00014 -0.00014 2.09457 A58 2.09455 -0.00001 0.00000 -0.00006 -0.00006 2.09449 A59 1.72133 0.00003 0.00000 0.00007 0.00007 1.72140 A60 2.01154 0.00003 0.00000 0.00025 0.00025 2.01179 A61 1.28602 0.00001 0.00000 0.00012 0.00012 1.28614 A62 2.05841 -0.00001 0.00000 -0.00029 -0.00029 2.05811 D1 2.95195 -0.00003 0.00000 -0.00021 -0.00021 2.95174 D2 0.98302 -0.00004 0.00000 0.00004 0.00004 0.98307 D3 -0.60225 -0.00004 0.00000 -0.00026 -0.00026 -0.60250 D4 -0.01136 -0.00001 0.00000 -0.00028 -0.00028 -0.01163 D5 -1.98028 -0.00001 0.00000 -0.00002 -0.00002 -1.98031 D6 2.71763 -0.00002 0.00000 -0.00033 -0.00033 2.71731 D7 -0.00032 0.00000 0.00000 0.00018 0.00018 -0.00014 D8 -2.96606 0.00003 0.00000 0.00016 0.00016 -2.96590 D9 -0.72876 0.00002 0.00000 -0.00015 -0.00015 -0.72892 D10 -1.08171 0.00001 0.00000 -0.00011 -0.00011 -1.08182 D11 2.96524 -0.00003 0.00000 0.00021 0.00021 2.96545 D12 -0.00050 0.00000 0.00000 0.00020 0.00020 -0.00030 D13 2.23680 -0.00001 0.00000 -0.00012 -0.00012 2.23668 D14 1.88385 -0.00002 0.00000 -0.00007 -0.00007 1.88378 D15 0.72857 -0.00002 0.00000 0.00031 0.00031 0.72888 D16 -2.23717 0.00001 0.00000 0.00029 0.00029 -2.23687 D17 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D18 -0.35282 -0.00001 0.00000 0.00002 0.00002 -0.35279 D19 1.08152 -0.00001 0.00000 0.00029 0.00029 1.08181 D20 -1.88422 0.00002 0.00000 0.00028 0.00028 -1.88394 D21 0.35308 0.00001 0.00000 -0.00004 -0.00004 0.35304 D22 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D23 -2.79807 0.00001 0.00000 -0.00005 -0.00005 -2.79812 D24 -0.00026 0.00000 0.00000 0.00004 0.00004 -0.00022 D25 -2.18973 0.00001 0.00000 0.00016 0.00016 -2.18957 D26 -1.76593 -0.00002 0.00000 0.00000 0.00000 -1.76593 D27 1.31400 -0.00001 0.00000 -0.00018 -0.00018 1.31382 D28 -2.17137 -0.00002 0.00000 -0.00009 -0.00009 -2.17146 D29 1.92234 0.00000 0.00000 0.00003 0.00003 1.92238 D30 2.34614 -0.00004 0.00000 -0.00013 -0.00013 2.34601 D31 1.94379 -0.00001 0.00000 0.00007 0.00007 1.94386 D32 -2.95212 0.00004 0.00000 0.00056 0.00056 -2.95156 D33 0.01139 0.00001 0.00000 0.00059 0.00059 0.01198 D34 -0.98318 0.00004 0.00000 0.00011 0.00011 -0.98307 D35 1.98033 0.00001 0.00000 0.00015 0.00015 1.98047 D36 0.60322 0.00004 0.00000 -0.00017 -0.00017 0.60304 D37 -2.71646 0.00001 0.00000 -0.00014 -0.00014 -2.71660 D38 2.79812 -0.00001 0.00000 0.00005 0.00005 2.79818 D39 2.18926 -0.00002 0.00000 0.00002 0.00002 2.18928 D40 -0.00026 0.00000 0.00000 0.00004 0.00004 -0.00022 D41 1.76557 0.00002 0.00000 0.00018 0.00018 1.76575 D42 -1.31320 0.00000 0.00000 -0.00020 -0.00020 -1.31340 D43 -1.92206 0.00000 0.00000 -0.00023 -0.00023 -1.92229 D44 2.17161 0.00001 0.00000 -0.00021 -0.00021 2.17139 D45 -2.34575 0.00004 0.00000 -0.00007 -0.00007 -2.34582 D46 1.01118 0.00000 0.00000 0.00035 0.00035 1.01153 D47 -0.40622 -0.00005 0.00000 0.00002 0.00002 -0.40620 D48 0.00018 0.00000 0.00000 -0.00002 -0.00002 0.00016 D49 -0.04755 -0.00001 0.00000 -0.00010 -0.00010 -0.04764 D50 1.78492 0.00000 0.00000 -0.00003 -0.00003 1.78488 D51 -1.80156 -0.00002 0.00000 0.00016 0.00016 -1.80140 D52 0.45704 -0.00002 0.00000 -0.00021 -0.00021 0.45683 D53 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D54 0.40653 0.00005 0.00000 -0.00006 -0.00006 0.40647 D55 0.35880 0.00004 0.00000 -0.00014 -0.00014 0.35867 D56 2.19127 0.00005 0.00000 -0.00007 -0.00007 2.19119 D57 -1.39521 0.00003 0.00000 0.00013 0.00013 -1.39508 D58 0.86339 0.00003 0.00000 -0.00025 -0.00025 0.86314 D59 -0.35827 -0.00004 0.00000 0.00006 0.00006 -0.35821 D60 0.04813 0.00001 0.00000 0.00002 0.00002 0.04815 D61 0.00040 0.00000 0.00000 -0.00006 -0.00006 0.00034 D62 1.83286 0.00001 0.00000 0.00001 0.00001 1.83287 D63 -1.75361 -0.00001 0.00000 0.00021 0.00021 -1.75341 D64 0.50498 -0.00001 0.00000 -0.00017 -0.00017 0.50482 D65 -2.19188 -0.00005 0.00000 0.00026 0.00026 -2.19162 D66 -1.78549 0.00000 0.00000 0.00022 0.00022 -1.78527 D67 -1.83321 -0.00001 0.00000 0.00014 0.00014 -1.83307 D68 -0.00075 0.00000 0.00000 0.00021 0.00021 -0.00054 D69 2.69596 -0.00002 0.00000 0.00040 0.00040 2.69636 D70 -1.32863 -0.00002 0.00000 0.00003 0.00003 -1.32860 D71 1.39667 -0.00003 0.00000 -0.00048 -0.00048 1.39620 D72 1.80307 0.00001 0.00000 -0.00051 -0.00051 1.80255 D73 1.75534 0.00001 0.00000 -0.00059 -0.00059 1.75475 D74 -2.69538 0.00002 0.00000 -0.00053 -0.00053 -2.69591 D75 0.00133 -0.00001 0.00000 -0.00033 -0.00033 0.00100 D76 2.25993 0.00000 0.00000 -0.00070 -0.00070 2.25922 D77 -0.86329 -0.00003 0.00000 0.00028 0.00028 -0.86301 D78 -0.45690 0.00002 0.00000 0.00024 0.00024 -0.45666 D79 -0.50462 0.00001 0.00000 0.00017 0.00017 -0.50446 D80 1.32784 0.00002 0.00000 0.00023 0.00023 1.32807 D81 -2.25864 -0.00001 0.00000 0.00043 0.00043 -2.25821 D82 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001308 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-6.726754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279626 -1.260905 0.698956 2 6 0 0.513790 -0.384609 1.414340 3 6 0 0.513582 -0.384270 -1.414119 4 6 0 -0.279703 -1.260836 -0.698725 5 1 0 -1.045967 -1.854541 1.222757 6 1 0 -1.045905 -1.854640 -1.222545 7 1 0 0.371318 -0.273514 -2.498112 8 1 0 0.371696 -0.274143 2.498364 9 6 0 -0.261154 1.450697 -0.691608 10 1 0 0.517675 1.999653 -1.241769 11 1 0 -1.200023 1.291491 -1.241481 12 6 0 -0.261377 1.450910 0.691249 13 1 0 0.517494 1.999558 1.241572 14 1 0 -1.200141 1.290955 1.241007 15 1 0 1.506506 -0.082512 1.046924 16 1 0 1.506502 -0.082585 -1.046810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381730 0.000000 3 C 2.421312 2.828458 0.000000 4 C 1.397681 2.421249 1.381831 0.000000 5 H 1.101839 2.151800 3.398088 2.152147 0.000000 6 H 2.152178 3.398058 2.151903 1.101842 2.445303 7 H 3.408800 3.916621 1.098884 2.153237 4.284065 8 H 2.153089 1.098864 3.916604 3.408704 2.476812 9 C 3.047425 2.898948 2.118807 2.711606 3.899401 10 H 3.877286 3.569263 2.390149 3.400220 4.834633 11 H 3.335738 3.577687 2.403002 2.766937 3.999214 12 C 2.711887 2.119639 2.898452 3.047282 3.438617 13 H 3.400067 2.390421 3.568662 3.876912 4.159188 14 H 2.766434 2.403147 3.576719 3.334876 3.149324 15 H 2.167939 1.100792 2.670896 2.761572 3.112253 16 H 2.761593 2.670946 1.100827 2.167941 3.847839 6 7 8 9 10 6 H 0.000000 7 H 2.477005 0.000000 8 H 4.284009 4.996476 0.000000 9 C 3.438456 2.576117 3.681235 0.000000 10 H 4.159414 2.601366 4.379504 1.100275 0.000000 11 H 3.149960 2.549014 4.348327 1.099628 1.857950 12 C 3.899327 3.680484 2.577256 1.382857 2.155134 13 H 4.834349 4.378751 2.602018 2.155163 2.483342 14 H 3.998455 4.347190 2.549735 2.154580 3.101181 15 H 3.847821 3.727253 1.852349 2.915106 3.248279 16 H 3.112209 1.852397 3.727297 2.366798 2.313332 11 12 13 14 15 11 H 0.000000 12 C 2.154510 0.000000 13 H 3.101092 1.100232 0.000000 14 H 2.482488 1.099589 1.858061 0.000000 15 H 3.801312 2.367129 2.313234 3.041384 0.000000 16 H 3.041588 2.915108 3.248100 3.800873 2.093734 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 1.257014 0.696117 0.286452 2 6 0 0.386997 1.413502 -0.512052 3 6 0 0.380331 -1.414949 -0.512036 4 6 0 1.253817 -0.701560 0.286435 5 1 0 1.847305 1.218547 1.056303 6 1 0 1.841935 -1.226749 1.056078 7 1 0 0.266316 -2.498699 -0.370498 8 1 0 0.278123 2.497763 -0.370537 9 6 0 -1.457537 -0.688377 0.251951 10 1 0 -2.003136 -1.237266 -0.530127 11 1 0 -1.305081 -1.238655 1.191703 12 6 0 -1.454658 0.694478 0.252266 13 1 0 -1.997487 1.246069 -0.529779 14 1 0 -1.298993 1.243826 1.191991 15 1 0 0.089919 1.046816 -1.506551 16 1 0 0.085309 -1.046913 -1.506687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770386 3.8576257 2.4536679 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1976887257 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=883512. SCF Done: E(RAM1) = 0.111655303939 A.U. after 11 cycles Convg = 0.2008D-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 0.000025644 -0.000037664 -0.000176638 2 6 0.000028946 0.000045386 0.000030325 3 6 0.000001356 0.000005830 0.000012339 4 6 0.000061247 -0.000014016 0.000117922 5 1 -0.000002219 0.000028810 0.000011283 6 1 -0.000004634 0.000045752 -0.000008278 7 1 -0.000022101 -0.000031923 0.000002710 8 1 -0.000027648 -0.000006443 0.000006048 9 6 -0.000064670 0.000177623 -0.000001297 10 1 0.000001218 -0.000003488 0.000038586 11 1 0.000000582 -0.000077659 -0.000016925 12 6 -0.000019322 0.000085546 -0.000002842 13 1 -0.000002148 0.000011550 -0.000026188 14 1 -0.000011391 -0.000049086 0.000021657 15 1 0.000023102 -0.000088928 0.000004974 16 1 0.000012040 -0.000091290 -0.000013675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177623 RMS 0.000052610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116073 RMS 0.000015212 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 --- -0.05017 0.00537 0.01003 0.01484 0.02133 Eigenvalues --- 0.02672 0.02775 0.03052 0.03422 0.03926 Eigenvalues --- 0.03983 0.04732 0.05135 0.05436 0.05797 Eigenvalues --- 0.05863 0.06032 0.06466 0.07733 0.07867 Eigenvalues --- 0.09126 0.10508 0.10840 0.12510 0.12579 Eigenvalues --- 0.12695 0.13248 0.15867 0.24998 0.25173 Eigenvalues --- 0.27502 0.28071 0.28222 0.28605 0.28963 Eigenvalues --- 0.29305 0.33429 0.33495 0.38509 0.39347 Eigenvalues --- 0.40928 0.57323 Eigenvectors required to have negative eigenvalues: R13 R7 R20 R21 D74 1 0.34941 0.32988 0.24365 0.21735 -0.17271 D69 R14 R8 R18 R4 1 0.17042 0.16619 0.15768 0.15550 0.14844 RFO step: Lambda0=4.034507170D-08 Lambda=-6.95635123D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030953 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 0.00002 0.00000 0.00025 0.00025 2.61134 R2 2.64123 -0.00012 0.00000 -0.00051 -0.00051 2.64072 R3 2.08217 -0.00001 0.00000 -0.00002 -0.00002 2.08216 R4 5.12472 0.00000 0.00000 -0.00064 -0.00064 5.12408 R5 5.22780 0.00001 0.00000 -0.00065 -0.00065 5.22716 R6 2.07655 0.00001 0.00000 0.00003 0.00003 2.07658 R7 4.00554 0.00001 0.00000 -0.00144 -0.00144 4.00410 R8 4.51724 0.00001 0.00000 -0.00021 -0.00021 4.51703 R9 4.54129 0.00000 0.00000 -0.00107 -0.00107 4.54022 R10 2.08019 -0.00001 0.00000 0.00002 0.00002 2.08021 R11 2.61128 -0.00004 0.00000 0.00005 0.00005 2.61134 R12 2.07659 -0.00001 0.00000 -0.00001 -0.00001 2.07658 R13 4.00397 0.00002 0.00000 0.00092 0.00092 4.00489 R14 4.51673 0.00002 0.00000 0.00110 0.00110 4.51782 R15 4.54102 0.00000 0.00000 0.00009 0.00009 4.54111 R16 2.08026 -0.00002 0.00000 -0.00003 -0.00003 2.08023 R17 2.08218 -0.00002 0.00000 -0.00003 -0.00003 2.08215 R18 5.12419 0.00000 0.00000 0.00003 0.00003 5.12422 R19 5.22875 -0.00001 0.00000 -0.00104 -0.00104 5.22771 R20 4.86816 0.00001 0.00000 0.00097 0.00097 4.86913 R21 4.87031 0.00000 0.00000 -0.00139 -0.00139 4.86892 R22 2.07922 -0.00002 0.00000 -0.00006 -0.00006 2.07916 R23 2.07800 0.00001 0.00000 0.00000 0.00000 2.07799 R24 2.61322 -0.00002 0.00000 0.00022 0.00022 2.61344 R25 4.47260 0.00005 0.00000 0.00234 0.00234 4.47494 R26 2.07914 -0.00001 0.00000 0.00000 0.00000 2.07914 R27 2.07792 0.00001 0.00000 0.00003 0.00003 2.07796 R28 4.47323 0.00005 0.00000 0.00121 0.00121 4.47443 A1 2.11501 0.00001 0.00000 0.00006 0.00006 2.11507 A2 2.08855 -0.00002 0.00000 -0.00030 -0.00030 2.08825 A3 2.06619 0.00000 0.00000 0.00021 0.00021 2.06640 A4 1.56791 0.00001 0.00000 0.00040 0.00040 1.56830 A5 1.76795 0.00001 0.00000 0.00037 0.00037 1.76831 A6 2.14693 -0.00002 0.00000 -0.00039 -0.00039 2.14654 A7 1.74407 -0.00002 0.00000 -0.00044 -0.00044 1.74363 A8 2.09469 0.00000 0.00000 -0.00031 -0.00031 2.09438 A9 2.20932 -0.00001 0.00000 0.00023 0.00023 2.20956 A10 2.11657 -0.00003 0.00000 -0.00037 -0.00038 2.11620 A11 1.54203 0.00001 0.00000 0.00011 0.00011 1.54214 A12 1.47951 -0.00001 0.00000 -0.00016 -0.00016 1.47935 A13 2.00236 0.00002 0.00000 0.00011 0.00011 2.00247 A14 0.79607 0.00000 0.00000 0.00022 0.00022 0.79629 A15 1.26690 0.00003 0.00000 0.00120 0.00120 1.26810 A16 2.01281 0.00003 0.00000 0.00148 0.00148 2.01429 A17 2.09476 -0.00001 0.00000 -0.00011 -0.00011 2.09465 A18 2.20974 -0.00001 0.00000 -0.00054 -0.00054 2.20920 A19 2.11637 -0.00001 0.00000 -0.00028 -0.00028 2.11609 A20 1.54162 0.00001 0.00000 0.00026 0.00026 1.54188 A21 1.47893 -0.00001 0.00000 0.00013 0.00013 1.47905 A22 2.00236 0.00001 0.00000 0.00021 0.00021 2.00257 A23 0.79609 0.00000 0.00000 -0.00001 -0.00001 0.79608 A24 1.26721 0.00002 0.00000 0.00088 0.00088 1.26809 A25 2.01321 0.00002 0.00000 0.00087 0.00087 2.01408 A26 2.11497 0.00001 0.00000 0.00002 0.00002 2.11499 A27 2.06623 0.00000 0.00000 0.00015 0.00015 2.06639 A28 1.56822 0.00001 0.00000 -0.00025 -0.00025 1.56797 A29 1.76830 0.00001 0.00000 -0.00027 -0.00027 1.76803 A30 2.08857 -0.00001 0.00000 -0.00021 -0.00021 2.08836 A31 2.14708 -0.00002 0.00000 -0.00030 -0.00030 2.14678 A32 1.74424 -0.00002 0.00000 -0.00035 -0.00035 1.74389 A33 1.91898 -0.00001 0.00000 0.00001 0.00001 1.91899 A34 0.83733 -0.00001 0.00000 -0.00010 -0.00010 0.83723 A35 2.09722 0.00000 0.00000 0.00021 0.00021 2.09743 A36 1.57357 -0.00001 0.00000 0.00000 0.00000 1.57357 A37 0.87226 -0.00002 0.00000 -0.00023 -0.00023 0.87203 A38 1.37913 0.00002 0.00000 0.00031 0.00031 1.37944 A39 1.33055 -0.00001 0.00000 -0.00027 -0.00027 1.33027 A40 2.34815 -0.00001 0.00000 -0.00010 -0.00010 2.34805 A41 0.76382 -0.00001 0.00000 -0.00021 -0.00021 0.76361 A42 2.01149 0.00001 0.00000 0.00041 0.00041 2.01190 A43 2.09446 -0.00001 0.00000 -0.00017 -0.00017 2.09429 A44 1.28650 0.00001 0.00000 0.00035 0.00035 1.28685 A45 2.09432 0.00001 0.00000 -0.00012 -0.00012 2.09421 A46 2.05876 -0.00002 0.00000 -0.00060 -0.00060 2.05816 A47 1.72167 -0.00001 0.00000 0.00004 0.00004 1.72171 A48 0.83705 0.00000 0.00000 0.00015 0.00015 0.83720 A49 1.57349 -0.00001 0.00000 -0.00014 -0.00014 1.57334 A50 2.09670 0.00001 0.00000 0.00067 0.00067 2.09737 A51 0.87215 -0.00001 0.00000 -0.00004 -0.00004 0.87211 A52 1.91872 -0.00001 0.00000 -0.00007 -0.00007 1.91865 A53 2.34764 -0.00001 0.00000 0.00006 0.00006 2.34770 A54 1.37878 0.00001 0.00000 0.00064 0.00064 1.37942 A55 1.33026 -0.00001 0.00000 -0.00001 -0.00001 1.33025 A56 0.76352 0.00000 0.00000 0.00011 0.00011 0.76363 A57 2.09457 0.00000 0.00000 -0.00035 -0.00035 2.09422 A58 2.09449 0.00000 0.00000 -0.00022 -0.00022 2.09427 A59 1.72140 -0.00001 0.00000 -0.00005 -0.00005 1.72135 A60 2.01179 0.00001 0.00000 0.00035 0.00035 2.01214 A61 1.28614 0.00001 0.00000 0.00059 0.00059 1.28673 A62 2.05811 -0.00001 0.00000 0.00002 0.00002 2.05813 D1 2.95174 0.00000 0.00000 0.00019 0.00019 2.95194 D2 0.98307 0.00000 0.00000 0.00012 0.00012 0.98319 D3 -0.60250 -0.00001 0.00000 -0.00141 -0.00141 -0.60391 D4 -0.01163 0.00000 0.00000 0.00038 0.00038 -0.01125 D5 -1.98031 0.00000 0.00000 0.00031 0.00031 -1.97999 D6 2.71731 -0.00001 0.00000 -0.00122 -0.00122 2.71609 D7 -0.00014 0.00000 0.00000 0.00030 0.00030 0.00016 D8 -2.96590 0.00001 0.00000 0.00055 0.00055 -2.96535 D9 -0.72892 -0.00001 0.00000 0.00007 0.00007 -0.72884 D10 -1.08182 -0.00001 0.00000 0.00002 0.00002 -1.08180 D11 2.96545 0.00000 0.00000 0.00006 0.00006 2.96552 D12 -0.00030 0.00000 0.00000 0.00031 0.00031 0.00000 D13 2.23668 -0.00001 0.00000 -0.00016 -0.00016 2.23652 D14 1.88378 -0.00001 0.00000 -0.00022 -0.00022 1.88355 D15 0.72888 0.00001 0.00000 0.00018 0.00018 0.72906 D16 -2.23687 0.00001 0.00000 0.00042 0.00042 -2.23645 D17 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00006 D18 -0.35279 0.00000 0.00000 -0.00011 -0.00011 -0.35290 D19 1.08181 0.00001 0.00000 0.00028 0.00028 1.08209 D20 -1.88394 0.00001 0.00000 0.00052 0.00052 -1.88342 D21 0.35304 0.00000 0.00000 0.00005 0.00005 0.35309 D22 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D23 -2.79812 0.00000 0.00000 -0.00008 -0.00008 -2.79820 D24 -0.00022 0.00000 0.00000 0.00009 0.00009 -0.00012 D25 -2.18957 0.00002 0.00000 0.00035 0.00035 -2.18922 D26 -1.76593 0.00000 0.00000 0.00003 0.00003 -1.76590 D27 1.31382 -0.00001 0.00000 -0.00049 -0.00049 1.31333 D28 -2.17146 0.00000 0.00000 -0.00031 -0.00031 -2.17177 D29 1.92238 0.00001 0.00000 -0.00006 -0.00006 1.92231 D30 2.34601 -0.00001 0.00000 -0.00037 -0.00037 2.34564 D31 1.94386 -0.00001 0.00000 0.00027 0.00027 1.94412 D32 -2.95156 0.00000 0.00000 0.00027 0.00027 -2.95130 D33 0.01198 -0.00001 0.00000 0.00006 0.00006 0.01203 D34 -0.98307 0.00000 0.00000 0.00005 0.00005 -0.98302 D35 1.98047 -0.00001 0.00000 -0.00016 -0.00016 1.98031 D36 0.60304 0.00002 0.00000 0.00074 0.00074 0.60378 D37 -2.71660 0.00001 0.00000 0.00053 0.00053 -2.71607 D38 2.79818 0.00001 0.00000 0.00006 0.00006 2.79824 D39 2.18928 -0.00002 0.00000 -0.00003 -0.00003 2.18925 D40 -0.00022 0.00000 0.00000 0.00009 0.00009 -0.00012 D41 1.76575 0.00000 0.00000 0.00019 0.00019 1.76594 D42 -1.31340 0.00001 0.00000 -0.00008 -0.00008 -1.31347 D43 -1.92229 -0.00001 0.00000 -0.00017 -0.00017 -1.92246 D44 2.17139 0.00001 0.00000 -0.00004 -0.00004 2.17135 D45 -2.34582 0.00000 0.00000 0.00005 0.00005 -2.34577 D46 1.01153 0.00001 0.00000 0.00006 0.00006 1.01159 D47 -0.40620 0.00000 0.00000 -0.00010 -0.00010 -0.40630 D48 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D49 -0.04764 -0.00001 0.00000 -0.00021 -0.00021 -0.04786 D50 1.78488 0.00000 0.00000 0.00048 0.00048 1.78536 D51 -1.80140 0.00001 0.00000 0.00000 0.00000 -1.80140 D52 0.45683 -0.00001 0.00000 -0.00017 -0.00017 0.45666 D53 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00006 D54 0.40647 0.00000 0.00000 0.00003 0.00003 0.40649 D55 0.35867 -0.00001 0.00000 -0.00016 -0.00016 0.35851 D56 2.19119 -0.00001 0.00000 0.00053 0.00053 2.19173 D57 -1.39508 0.00001 0.00000 0.00005 0.00005 -1.39503 D58 0.86314 -0.00001 0.00000 -0.00011 -0.00011 0.86303 D59 -0.35821 0.00001 0.00000 -0.00001 -0.00001 -0.35822 D60 0.04815 0.00001 0.00000 0.00006 0.00006 0.04821 D61 0.00034 0.00000 0.00000 -0.00013 -0.00013 0.00022 D62 1.83287 0.00001 0.00000 0.00057 0.00057 1.83344 D63 -1.75341 0.00002 0.00000 0.00008 0.00008 -1.75332 D64 0.50482 0.00000 0.00000 -0.00008 -0.00008 0.50474 D65 -2.19162 0.00001 0.00000 -0.00023 -0.00023 -2.19186 D66 -1.78527 0.00001 0.00000 -0.00016 -0.00016 -1.78543 D67 -1.83307 0.00000 0.00000 -0.00034 -0.00034 -1.83341 D68 -0.00054 0.00001 0.00000 0.00035 0.00035 -0.00020 D69 2.69636 0.00002 0.00000 -0.00013 -0.00013 2.69623 D70 -1.32860 0.00000 0.00000 -0.00030 -0.00030 -1.32889 D71 1.39620 -0.00001 0.00000 -0.00065 -0.00065 1.39554 D72 1.80255 -0.00001 0.00000 -0.00058 -0.00058 1.80197 D73 1.75475 -0.00002 0.00000 -0.00076 -0.00076 1.75399 D74 -2.69591 -0.00002 0.00000 -0.00007 -0.00007 -2.69598 D75 0.00100 0.00000 0.00000 -0.00055 -0.00055 0.00045 D76 2.25922 -0.00002 0.00000 -0.00072 -0.00072 2.25851 D77 -0.86301 0.00002 0.00000 0.00019 0.00019 -0.86282 D78 -0.45666 0.00001 0.00000 0.00027 0.00027 -0.45639 D79 -0.50446 0.00000 0.00000 0.00008 0.00008 -0.50438 D80 1.32807 0.00001 0.00000 0.00077 0.00077 1.32884 D81 -2.25821 0.00002 0.00000 0.00029 0.00029 -2.25792 D82 0.00002 0.00000 0.00000 0.00013 0.00013 0.00014 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001849 0.001800 NO RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-3.276048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279594 -1.260639 0.698653 2 6 0 0.513712 -0.384056 1.414062 3 6 0 0.513821 -0.384447 -1.414302 4 6 0 -0.279625 -1.260788 -0.698757 5 1 0 -1.045909 -1.854054 1.222723 6 1 0 -1.045969 -1.854315 -1.222651 7 1 0 0.371339 -0.273752 -2.498266 8 1 0 0.371393 -0.273852 2.498099 9 6 0 -0.261289 1.450762 -0.691374 10 1 0 0.517416 2.000016 -1.241350 11 1 0 -1.200144 1.290958 -1.241097 12 6 0 -0.261431 1.450839 0.691598 13 1 0 0.517296 2.000020 1.241595 14 1 0 -1.200274 1.290686 1.241198 15 1 0 1.506913 -0.083105 1.046990 16 1 0 1.507014 -0.083563 -1.047120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381862 0.000000 3 C 2.421115 2.828365 0.000000 4 C 1.397410 2.421167 1.381860 0.000000 5 H 1.101830 2.151725 3.398000 2.152031 0.000000 6 H 2.152020 3.398018 2.151787 1.101827 2.445374 7 H 3.408511 3.916472 1.098878 2.153190 4.283889 8 H 2.153031 1.098879 3.916555 3.408483 2.476362 9 C 3.046999 2.898284 2.119296 2.711622 3.898872 10 H 3.876945 3.568617 2.390730 3.400371 4.834200 11 H 3.334769 3.576709 2.403052 2.766387 3.998161 12 C 2.711548 2.118878 2.898984 3.047350 3.437996 13 H 3.400252 2.390309 3.569242 3.877231 4.159069 14 H 2.766092 2.402581 3.577132 3.334822 3.148581 15 H 2.167840 1.100801 2.671141 2.761573 3.111920 16 H 2.761376 2.671023 1.100811 2.167786 3.847628 6 7 8 9 10 6 H 0.000000 7 H 2.476718 0.000000 8 H 4.283779 4.996365 0.000000 9 C 3.438243 2.576631 3.680669 0.000000 10 H 4.159374 2.602153 4.378958 1.100243 0.000000 11 H 3.149104 2.549187 4.347407 1.099627 1.858164 12 C 3.899217 3.681012 2.576523 1.382973 2.155107 13 H 4.834481 4.379259 2.602035 2.155052 2.482945 14 H 3.998174 4.347531 2.549063 2.154565 3.101072 15 H 3.847812 3.727561 1.852433 2.915681 3.248844 16 H 3.111928 1.852499 3.727523 2.368038 2.314807 11 12 13 14 15 11 H 0.000000 12 C 2.154542 0.000000 13 H 3.100988 1.100233 0.000000 14 H 2.482294 1.099607 1.858279 0.000000 15 H 3.801518 2.367768 2.314438 3.042019 0.000000 16 H 3.042308 2.916321 3.249474 3.801890 2.094110 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 1.254077 0.700752 0.286473 2 6 0 0.381080 1.414673 -0.512111 3 6 0 0.386134 -1.413687 -0.512039 4 6 0 1.256530 -0.696655 0.286593 5 1 0 1.842031 1.225841 1.056292 6 1 0 1.846322 -1.219530 1.056508 7 1 0 0.276375 -2.497824 -0.370153 8 1 0 0.268239 2.498535 -0.370522 9 6 0 -1.454871 -0.693745 0.252028 10 1 0 -1.998547 -1.244666 -0.529916 11 1 0 -1.299783 -1.243152 1.191857 12 6 0 -1.457228 0.689226 0.252082 13 1 0 -2.002645 1.238275 -0.529953 14 1 0 -1.303604 1.239139 1.191832 15 1 0 0.086684 1.047052 -1.507072 16 1 0 0.090595 -1.047055 -1.507037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771225 3.8578943 2.4539139 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1990844014 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=883512. SCF Done: E(RAM1) = 0.111654846757 A.U. after 11 cycles Convg = 0.5977D-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 -0.000010527 -0.000056508 -0.000003889 2 6 0.000033735 0.000098313 0.000016597 3 6 0.000003813 0.000148658 0.000018878 4 6 0.000006124 -0.000043851 -0.000008211 5 1 -0.000015987 0.000012475 0.000006252 6 1 -0.000017797 0.000019215 -0.000011483 7 1 -0.000012402 -0.000015777 0.000004335 8 1 -0.000017348 0.000010618 0.000004360 9 6 0.000000520 0.000012617 -0.000043126 10 1 -0.000007222 -0.000006519 0.000014783 11 1 0.000012690 -0.000045306 -0.000026205 12 6 0.000037164 -0.000048167 0.000009438 13 1 -0.000017823 0.000015122 -0.000001472 14 1 -0.000003696 -0.000015297 0.000031303 15 1 0.000009193 -0.000045414 0.000008050 16 1 -0.000000436 -0.000040178 -0.000019611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148658 RMS 0.000034165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048262 RMS 0.000009737 Search for a saddle point. Step number 13 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 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04837 0.00484 0.01073 0.01513 0.02133 Eigenvalues --- 0.02610 0.02757 0.03022 0.03134 0.03850 Eigenvalues --- 0.03975 0.04738 0.05121 0.05440 0.05773 Eigenvalues --- 0.05865 0.06031 0.06464 0.07731 0.07782 Eigenvalues --- 0.09127 0.10506 0.10837 0.12500 0.12553 Eigenvalues --- 0.12722 0.13248 0.15867 0.24995 0.25149 Eigenvalues --- 0.27500 0.28070 0.28231 0.28604 0.28961 Eigenvalues --- 0.29291 0.33429 0.33495 0.38506 0.39397 Eigenvalues --- 0.40958 0.57785 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.34157 0.33159 0.23153 0.22523 0.17061 D36 D69 D74 R9 R8 1 -0.16704 0.16438 -0.16312 0.15495 0.15478 RFO step: Lambda0=6.255188677D-08 Lambda=-2.73277792D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028412 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00005 0.00000 0.00007 0.00007 2.61141 R2 2.64072 0.00004 0.00000 0.00018 0.00018 2.64090 R3 2.08216 0.00001 0.00000 0.00003 0.00003 2.08219 R4 5.12408 0.00000 0.00000 -0.00040 -0.00040 5.12368 R5 5.22716 0.00000 0.00000 -0.00176 -0.00176 5.22540 R6 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R7 4.00410 -0.00001 0.00000 0.00031 0.00031 4.00441 R8 4.51703 -0.00001 0.00000 0.00053 0.00053 4.51756 R9 4.54022 -0.00001 0.00000 -0.00082 -0.00082 4.53940 R10 2.08021 -0.00001 0.00000 -0.00001 -0.00001 2.08020 R11 2.61134 0.00003 0.00000 -0.00007 -0.00007 2.61127 R12 2.07658 0.00000 0.00000 -0.00003 -0.00003 2.07655 R13 4.00489 -0.00002 0.00000 0.00052 0.00052 4.00541 R14 4.51782 -0.00002 0.00000 0.00050 0.00050 4.51833 R15 4.54111 -0.00002 0.00000 -0.00098 -0.00098 4.54013 R16 2.08023 -0.00002 0.00000 -0.00007 -0.00007 2.08016 R17 2.08215 0.00001 0.00000 0.00002 0.00002 2.08217 R18 5.12422 0.00000 0.00000 -0.00031 -0.00031 5.12391 R19 5.22771 -0.00001 0.00000 -0.00215 -0.00215 5.22556 R20 4.86913 -0.00001 0.00000 0.00077 0.00077 4.86989 R21 4.86892 -0.00001 0.00000 0.00024 0.00024 4.86916 R22 2.07916 -0.00001 0.00000 -0.00009 -0.00009 2.07907 R23 2.07799 0.00001 0.00000 -0.00001 -0.00001 2.07799 R24 2.61344 0.00004 0.00000 -0.00006 -0.00006 2.61338 R25 4.47494 0.00001 0.00000 0.00111 0.00111 4.47605 R26 2.07914 0.00000 0.00000 -0.00004 -0.00004 2.07910 R27 2.07796 0.00002 0.00000 0.00005 0.00005 2.07800 R28 4.47443 0.00002 0.00000 0.00105 0.00105 4.47549 A1 2.11507 0.00000 0.00000 0.00006 0.00006 2.11513 A2 2.08825 0.00000 0.00000 -0.00007 -0.00007 2.08818 A3 2.06640 0.00000 0.00000 -0.00003 -0.00003 2.06637 A4 1.56830 0.00000 0.00000 0.00000 0.00000 1.56830 A5 1.76831 0.00000 0.00000 0.00010 0.00010 1.76841 A6 2.14654 0.00000 0.00000 -0.00046 -0.00046 2.14608 A7 1.74363 -0.00001 0.00000 -0.00057 -0.00057 1.74306 A8 2.09438 0.00000 0.00000 0.00004 0.00004 2.09442 A9 2.20956 -0.00001 0.00000 -0.00041 -0.00041 2.20915 A10 2.11620 -0.00001 0.00000 -0.00011 -0.00011 2.11608 A11 1.54214 0.00000 0.00000 -0.00004 -0.00004 1.54210 A12 1.47935 -0.00001 0.00000 -0.00003 -0.00003 1.47932 A13 2.00247 0.00001 0.00000 0.00007 0.00007 2.00254 A14 0.79629 0.00000 0.00000 0.00005 0.00005 0.79634 A15 1.26810 0.00002 0.00000 0.00053 0.00053 1.26863 A16 2.01429 0.00002 0.00000 0.00056 0.00056 2.01485 A17 2.09465 -0.00002 0.00000 -0.00011 -0.00011 2.09454 A18 2.20920 0.00000 0.00000 -0.00042 -0.00042 2.20878 A19 2.11609 0.00000 0.00000 0.00002 0.00002 2.11611 A20 1.54188 0.00001 0.00000 0.00019 0.00019 1.54207 A21 1.47905 0.00000 0.00000 0.00020 0.00020 1.47925 A22 2.00257 0.00001 0.00000 0.00003 0.00003 2.00260 A23 0.79608 0.00000 0.00000 0.00009 0.00009 0.79617 A24 1.26809 0.00001 0.00000 0.00045 0.00045 1.26854 A25 2.01408 0.00002 0.00000 0.00052 0.00052 2.01460 A26 2.11499 0.00000 0.00000 0.00004 0.00004 2.11504 A27 2.06639 0.00000 0.00000 -0.00004 -0.00004 2.06635 A28 1.56797 0.00000 0.00000 -0.00004 -0.00004 1.56792 A29 1.76803 0.00001 0.00000 0.00005 0.00005 1.76807 A30 2.08836 0.00000 0.00000 -0.00006 -0.00006 2.08830 A31 2.14678 -0.00001 0.00000 -0.00052 -0.00052 2.14626 A32 1.74389 -0.00001 0.00000 -0.00064 -0.00064 1.74325 A33 1.91899 0.00000 0.00000 -0.00003 -0.00003 1.91897 A34 0.83723 0.00000 0.00000 -0.00007 -0.00007 0.83716 A35 2.09743 0.00001 0.00000 0.00011 0.00011 2.09754 A36 1.57357 0.00000 0.00000 0.00001 0.00001 1.57358 A37 0.87203 0.00000 0.00000 -0.00006 -0.00006 0.87197 A38 1.37944 0.00001 0.00000 0.00006 0.00006 1.37950 A39 1.33027 -0.00001 0.00000 -0.00059 -0.00059 1.32968 A40 2.34805 0.00000 0.00000 -0.00012 -0.00012 2.34793 A41 0.76361 0.00000 0.00000 -0.00016 -0.00016 0.76344 A42 2.01190 0.00000 0.00000 0.00024 0.00024 2.01213 A43 2.09429 -0.00001 0.00000 0.00002 0.00002 2.09432 A44 1.28685 0.00000 0.00000 0.00019 0.00019 1.28704 A45 2.09421 0.00001 0.00000 0.00008 0.00008 2.09429 A46 2.05816 -0.00001 0.00000 -0.00088 -0.00088 2.05728 A47 1.72171 0.00000 0.00000 -0.00002 -0.00002 1.72169 A48 0.83720 0.00001 0.00000 0.00005 0.00005 0.83724 A49 1.57334 0.00000 0.00000 0.00004 0.00004 1.57338 A50 2.09737 0.00001 0.00000 0.00025 0.00025 2.09762 A51 0.87211 0.00000 0.00000 -0.00004 -0.00004 0.87207 A52 1.91865 0.00001 0.00000 0.00008 0.00008 1.91873 A53 2.34770 0.00001 0.00000 0.00006 0.00006 2.34776 A54 1.37942 0.00000 0.00000 0.00010 0.00010 1.37952 A55 1.33025 -0.00001 0.00000 -0.00050 -0.00050 1.32976 A56 0.76363 0.00000 0.00000 -0.00008 -0.00008 0.76356 A57 2.09422 0.00000 0.00000 0.00004 0.00004 2.09426 A58 2.09427 0.00001 0.00000 0.00003 0.00003 2.09431 A59 1.72135 0.00001 0.00000 0.00007 0.00007 1.72142 A60 2.01214 -0.00001 0.00000 0.00009 0.00009 2.01222 A61 1.28673 0.00000 0.00000 0.00031 0.00031 1.28704 A62 2.05813 -0.00001 0.00000 -0.00068 -0.00068 2.05745 D1 2.95194 -0.00001 0.00000 -0.00004 -0.00004 2.95189 D2 0.98319 0.00000 0.00000 0.00036 0.00036 0.98355 D3 -0.60391 -0.00001 0.00000 -0.00004 -0.00004 -0.60395 D4 -0.01125 0.00000 0.00000 0.00023 0.00023 -0.01102 D5 -1.97999 0.00001 0.00000 0.00062 0.00062 -1.97937 D6 2.71609 -0.00001 0.00000 0.00022 0.00022 2.71631 D7 0.00016 0.00000 0.00000 0.00001 0.00001 0.00016 D8 -2.96535 0.00001 0.00000 0.00034 0.00034 -2.96501 D9 -0.72884 0.00000 0.00000 -0.00033 -0.00033 -0.72918 D10 -1.08180 0.00000 0.00000 -0.00042 -0.00042 -1.08222 D11 2.96552 -0.00001 0.00000 -0.00026 -0.00026 2.96525 D12 0.00000 0.00000 0.00000 0.00007 0.00007 0.00008 D13 2.23652 -0.00001 0.00000 -0.00060 -0.00060 2.23591 D14 1.88355 -0.00001 0.00000 -0.00068 -0.00068 1.88287 D15 0.72906 0.00000 0.00000 0.00031 0.00031 0.72937 D16 -2.23645 0.00001 0.00000 0.00064 0.00064 -2.23581 D17 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D18 -0.35290 0.00000 0.00000 -0.00011 -0.00011 -0.35301 D19 1.08209 0.00000 0.00000 0.00037 0.00037 1.08247 D20 -1.88342 0.00001 0.00000 0.00071 0.00071 -1.88271 D21 0.35309 0.00000 0.00000 0.00003 0.00003 0.35313 D22 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00009 D23 -2.79820 0.00000 0.00000 0.00011 0.00011 -2.79810 D24 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D25 -2.18922 0.00000 0.00000 -0.00012 -0.00012 -2.18934 D26 -1.76590 0.00000 0.00000 0.00000 0.00000 -1.76590 D27 1.31333 0.00000 0.00000 0.00035 0.00035 1.31369 D28 -2.17177 0.00000 0.00000 0.00031 0.00031 -2.17146 D29 1.92231 0.00000 0.00000 0.00013 0.00013 1.92244 D30 2.34564 0.00000 0.00000 0.00025 0.00025 2.34589 D31 1.94412 -0.00001 0.00000 0.00010 0.00010 1.94422 D32 -2.95130 0.00000 0.00000 -0.00017 -0.00017 -2.95147 D33 0.01203 -0.00001 0.00000 -0.00050 -0.00050 0.01153 D34 -0.98302 0.00000 0.00000 -0.00038 -0.00038 -0.98340 D35 1.98031 -0.00001 0.00000 -0.00072 -0.00072 1.97959 D36 0.60378 0.00002 0.00000 -0.00001 -0.00001 0.60377 D37 -2.71607 0.00001 0.00000 -0.00034 -0.00034 -2.71642 D38 2.79824 0.00000 0.00000 -0.00012 -0.00012 2.79811 D39 2.18925 -0.00001 0.00000 0.00015 0.00015 2.18940 D40 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D41 1.76594 0.00001 0.00000 0.00004 0.00004 1.76598 D42 -1.31347 0.00000 0.00000 -0.00044 -0.00044 -1.31391 D43 -1.92246 -0.00001 0.00000 -0.00017 -0.00016 -1.92262 D44 2.17135 0.00000 0.00000 -0.00025 -0.00025 2.17110 D45 -2.34577 0.00001 0.00000 -0.00027 -0.00027 -2.34604 D46 1.01159 0.00000 0.00000 0.00008 0.00008 1.01167 D47 -0.40630 -0.00001 0.00000 -0.00014 -0.00014 -0.40644 D48 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00008 D49 -0.04786 0.00000 0.00000 -0.00006 -0.00006 -0.04791 D50 1.78536 0.00000 0.00000 0.00021 0.00021 1.78557 D51 -1.80140 0.00000 0.00000 0.00065 0.00065 -1.80075 D52 0.45666 -0.00001 0.00000 -0.00018 -0.00018 0.45648 D53 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D54 0.40649 0.00001 0.00000 0.00006 0.00006 0.40655 D55 0.35851 0.00000 0.00000 0.00005 0.00005 0.35856 D56 2.19173 0.00001 0.00000 0.00032 0.00032 2.19204 D57 -1.39503 0.00000 0.00000 0.00076 0.00076 -1.39428 D58 0.86303 0.00000 0.00000 -0.00007 -0.00007 0.86295 D59 -0.35822 0.00000 0.00000 -0.00016 -0.00016 -0.35838 D60 0.04821 0.00000 0.00000 -0.00007 -0.00007 0.04814 D61 0.00022 0.00000 0.00000 -0.00008 -0.00008 0.00014 D62 1.83344 0.00001 0.00000 0.00019 0.00019 1.83363 D63 -1.75332 0.00000 0.00000 0.00063 0.00063 -1.75269 D64 0.50474 0.00000 0.00000 -0.00020 -0.00020 0.50454 D65 -2.19186 -0.00001 0.00000 -0.00019 -0.00019 -2.19204 D66 -1.78543 0.00000 0.00000 -0.00009 -0.00009 -1.78552 D67 -1.83341 0.00000 0.00000 -0.00010 -0.00010 -1.83352 D68 -0.00020 0.00001 0.00000 0.00017 0.00017 -0.00003 D69 2.69623 0.00000 0.00000 0.00060 0.00060 2.69683 D70 -1.32889 0.00000 0.00000 -0.00023 -0.00023 -1.32912 D71 1.39554 -0.00001 0.00000 -0.00111 -0.00111 1.39443 D72 1.80197 0.00000 0.00000 -0.00102 -0.00102 1.80096 D73 1.75399 0.00000 0.00000 -0.00103 -0.00103 1.75296 D74 -2.69598 0.00000 0.00000 -0.00076 -0.00076 -2.69674 D75 0.00045 0.00000 0.00000 -0.00032 -0.00032 0.00013 D76 2.25851 0.00000 0.00000 -0.00115 -0.00115 2.25736 D77 -0.86282 0.00000 0.00000 0.00002 0.00002 -0.86280 D78 -0.45639 0.00000 0.00000 0.00012 0.00012 -0.45627 D79 -0.50438 0.00000 0.00000 0.00010 0.00010 -0.50427 D80 1.32884 0.00001 0.00000 0.00037 0.00037 1.32921 D81 -2.25792 0.00000 0.00000 0.00081 0.00081 -2.25711 D82 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001780 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-1.053660D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3974 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(1,12) 2.7115 -DE/DX = 0.0 ! ! R5 R(1,14) 2.7661 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,12) 2.1189 -DE/DX = 0.0 ! ! R8 R(2,13) 2.3903 -DE/DX = 0.0 ! ! R9 R(2,14) 2.4026 -DE/DX = 0.0 ! ! R10 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R12 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R13 R(3,9) 2.1193 -DE/DX = 0.0 ! ! R14 R(3,10) 2.3907 -DE/DX = 0.0 ! ! R15 R(3,11) 2.4031 -DE/DX = 0.0 ! ! R16 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R17 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R18 R(4,9) 2.7116 -DE/DX = 0.0 ! ! R19 R(4,11) 2.7664 -DE/DX = 0.0 ! ! R20 R(7,9) 2.5766 -DE/DX = 0.0 ! ! R21 R(8,12) 2.5765 -DE/DX = 0.0 ! ! R22 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R23 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R24 R(9,12) 1.383 -DE/DX = 0.0 ! ! R25 R(9,16) 2.368 -DE/DX = 0.0 ! ! R26 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R27 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R28 R(12,15) 2.3678 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1845 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6481 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.396 -DE/DX = 0.0 ! ! A4 A(4,1,12) 89.8571 -DE/DX = 0.0 ! ! A5 A(4,1,14) 101.3167 -DE/DX = 0.0 ! ! A6 A(5,1,12) 122.9874 -DE/DX = 0.0 ! ! A7 A(5,1,14) 99.9025 -DE/DX = 0.0 ! ! A8 A(1,2,8) 119.9992 -DE/DX = 0.0 ! ! A9 A(1,2,13) 126.5983 -DE/DX = 0.0 ! ! A10 A(1,2,15) 121.2491 -DE/DX = 0.0 ! ! A11 A(8,2,13) 88.358 -DE/DX = 0.0 ! ! A12 A(8,2,14) 84.7603 -DE/DX = 0.0 ! ! A13 A(8,2,15) 114.733 -DE/DX = 0.0 ! ! A14 A(13,2,14) 45.624 -DE/DX = 0.0 ! ! A15 A(13,2,15) 72.6569 -DE/DX = 0.0 ! ! A16 A(14,2,15) 115.4103 -DE/DX = 0.0 ! ! A17 A(4,3,7) 120.0145 -DE/DX = 0.0 ! ! A18 A(4,3,10) 126.578 -DE/DX = 0.0 ! ! A19 A(4,3,16) 121.2432 -DE/DX = 0.0 ! ! A20 A(7,3,10) 88.3431 -DE/DX = 0.0 ! ! A21 A(7,3,11) 84.7436 -DE/DX = 0.0 ! ! A22 A(7,3,16) 114.7387 -DE/DX = 0.0 ! ! A23 A(10,3,11) 45.612 -DE/DX = 0.0 ! ! A24 A(10,3,16) 72.6565 -DE/DX = 0.0 ! ! A25 A(11,3,16) 115.3984 -DE/DX = 0.0 ! ! A26 A(1,4,3) 121.1803 -DE/DX = 0.0 ! ! A27 A(1,4,6) 118.3953 -DE/DX = 0.0 ! ! A28 A(1,4,9) 89.8379 -DE/DX = 0.0 ! ! A29 A(1,4,11) 101.3005 -DE/DX = 0.0 ! ! A30 A(3,4,6) 119.6543 -DE/DX = 0.0 ! ! A31 A(6,4,9) 123.0013 -DE/DX = 0.0 ! ! A32 A(6,4,11) 99.9175 -DE/DX = 0.0 ! ! A33 A(3,9,12) 109.9502 -DE/DX = 0.0 ! ! A34 A(4,9,7) 47.9698 -DE/DX = 0.0 ! ! A35 A(4,9,10) 120.1737 -DE/DX = 0.0 ! ! A36 A(4,9,12) 90.1591 -DE/DX = 0.0 ! ! A37 A(4,9,16) 49.9637 -DE/DX = 0.0 ! ! A38 A(7,9,10) 79.036 -DE/DX = 0.0 ! ! A39 A(7,9,11) 76.2191 -DE/DX = 0.0 ! ! A40 A(7,9,12) 134.5333 -DE/DX = 0.0 ! ! A41 A(7,9,16) 43.7515 -DE/DX = 0.0 ! ! A42 A(10,9,11) 115.2732 -DE/DX = 0.0 ! ! A43 A(10,9,12) 119.9942 -DE/DX = 0.0 ! ! A44 A(10,9,16) 73.7309 -DE/DX = 0.0 ! ! A45 A(11,9,12) 119.9892 -DE/DX = 0.0 ! ! A46 A(11,9,16) 117.9238 -DE/DX = 0.0 ! ! A47 A(12,9,16) 98.6467 -DE/DX = 0.0 ! ! A48 A(1,12,8) 47.9678 -DE/DX = 0.0 ! ! A49 A(1,12,9) 90.1459 -DE/DX = 0.0 ! ! A50 A(1,12,13) 120.1707 -DE/DX = 0.0 ! ! A51 A(1,12,15) 49.968 -DE/DX = 0.0 ! ! A52 A(2,12,9) 109.9305 -DE/DX = 0.0 ! ! A53 A(8,12,9) 134.5135 -DE/DX = 0.0 ! ! A54 A(8,12,13) 79.035 -DE/DX = 0.0 ! ! A55 A(8,12,14) 76.2179 -DE/DX = 0.0 ! ! A56 A(8,12,15) 43.7529 -DE/DX = 0.0 ! ! A57 A(9,12,13) 119.9899 -DE/DX = 0.0 ! ! A58 A(9,12,14) 119.993 -DE/DX = 0.0 ! ! A59 A(9,12,15) 98.6259 -DE/DX = 0.0 ! ! A60 A(13,12,14) 115.2869 -DE/DX = 0.0 ! ! A61 A(13,12,15) 73.7242 -DE/DX = 0.0 ! ! A62 A(14,12,15) 117.9224 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.1334 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 56.3328 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -34.6015 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6445 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) -113.4452 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 155.6206 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0091 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.9023 -DE/DX = 0.0 ! ! D9 D(2,1,4,9) -41.7595 -DE/DX = 0.0 ! ! D10 D(2,1,4,11) -61.9827 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.9116 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0002 -DE/DX = 0.0 ! ! D13 D(5,1,4,9) 128.1429 -DE/DX = 0.0 ! ! D14 D(5,1,4,11) 107.9197 -DE/DX = 0.0 ! ! D15 D(12,1,4,3) 41.7723 -DE/DX = 0.0 ! ! D16 D(12,1,4,6) -128.1391 -DE/DX = 0.0 ! ! D17 D(12,1,4,9) 0.0036 -DE/DX = 0.0 ! ! D18 D(12,1,4,11) -20.2196 -DE/DX = 0.0 ! ! D19 D(14,1,4,3) 61.9994 -DE/DX = 0.0 ! ! D20 D(14,1,4,6) -107.912 -DE/DX = 0.0 ! ! D21 D(14,1,4,9) 20.2308 -DE/DX = 0.0 ! ! D22 D(14,1,4,11) 0.0076 -DE/DX = 0.0 ! ! D23 D(4,1,12,8) -160.3253 -DE/DX = 0.0 ! ! D24 D(4,1,12,9) -0.0071 -DE/DX = 0.0 ! ! D25 D(4,1,12,13) -125.4332 -DE/DX = 0.0 ! ! D26 D(4,1,12,15) -101.1784 -DE/DX = 0.0 ! ! D27 D(5,1,12,8) 75.2484 -DE/DX = 0.0 ! ! D28 D(5,1,12,9) -124.4334 -DE/DX = 0.0 ! ! D29 D(5,1,12,13) 110.1405 -DE/DX = 0.0 ! ! D30 D(5,1,12,15) 134.3954 -DE/DX = 0.0 ! ! D31 D(12,2,14,1) 111.39 -DE/DX = 0.0 ! ! D32 D(7,3,4,1) -169.0969 -DE/DX = 0.0 ! ! D33 D(7,3,4,6) 0.6893 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) -56.3226 -DE/DX = 0.0 ! ! D35 D(10,3,4,6) 113.4636 -DE/DX = 0.0 ! ! D36 D(16,3,4,1) 34.5941 -DE/DX = 0.0 ! ! D37 D(16,3,4,6) -155.6196 -DE/DX = 0.0 ! ! D38 D(1,4,9,7) 160.3271 -DE/DX = 0.0 ! ! D39 D(1,4,9,10) 125.435 -DE/DX = 0.0 ! ! D40 D(1,4,9,12) -0.0071 -DE/DX = 0.0 ! ! D41 D(1,4,9,16) 101.1808 -DE/DX = 0.0 ! ! D42 D(6,4,9,7) -75.2565 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -110.1486 -DE/DX = 0.0 ! ! D44 D(6,4,9,12) 124.4093 -DE/DX = 0.0 ! ! D45 D(6,4,9,16) -134.4028 -DE/DX = 0.0 ! ! D46 D(9,4,11,3) 57.9597 -DE/DX = 0.0 ! ! D47 D(3,9,12,1) -23.2793 -DE/DX = 0.0 ! ! D48 D(3,9,12,2) 0.0074 -DE/DX = 0.0 ! ! D49 D(3,9,12,8) -2.742 -DE/DX = 0.0 ! ! D50 D(3,9,12,13) 102.2937 -DE/DX = 0.0 ! ! D51 D(3,9,12,14) -103.2125 -DE/DX = 0.0 ! ! D52 D(3,9,12,15) 26.1648 -DE/DX = 0.0 ! ! D53 D(4,9,12,1) 0.0037 -DE/DX = 0.0 ! ! D54 D(4,9,12,2) 23.2904 -DE/DX = 0.0 ! ! D55 D(4,9,12,8) 20.5409 -DE/DX = 0.0 ! ! D56 D(4,9,12,13) 125.5766 -DE/DX = 0.0 ! ! D57 D(4,9,12,14) -79.9295 -DE/DX = 0.0 ! ! D58 D(4,9,12,15) 49.4478 -DE/DX = 0.0 ! ! D59 D(7,9,12,1) -20.5247 -DE/DX = 0.0 ! ! D60 D(7,9,12,2) 2.762 -DE/DX = 0.0 ! ! D61 D(7,9,12,8) 0.0125 -DE/DX = 0.0 ! ! D62 D(7,9,12,13) 105.0482 -DE/DX = 0.0 ! ! D63 D(7,9,12,14) -100.4579 -DE/DX = 0.0 ! ! D64 D(7,9,12,15) 28.9194 -DE/DX = 0.0 ! ! D65 D(10,9,12,1) -125.5842 -DE/DX = 0.0 ! ! D66 D(10,9,12,2) -102.2975 -DE/DX = 0.0 ! ! D67 D(10,9,12,8) -105.0469 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0112 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 154.4826 -DE/DX = 0.0 ! ! D70 D(10,9,12,15) -76.1401 -DE/DX = 0.0 ! ! D71 D(11,9,12,1) 79.9588 -DE/DX = 0.0 ! ! D72 D(11,9,12,2) 103.2455 -DE/DX = 0.0 ! ! D73 D(11,9,12,8) 100.496 -DE/DX = 0.0 ! ! D74 D(11,9,12,13) -154.4683 -DE/DX = 0.0 ! ! D75 D(11,9,12,14) 0.0256 -DE/DX = 0.0 ! ! D76 D(11,9,12,15) 129.4029 -DE/DX = 0.0 ! ! D77 D(16,9,12,1) -49.436 -DE/DX = 0.0 ! ! D78 D(16,9,12,2) -26.1493 -DE/DX = 0.0 ! ! D79 D(16,9,12,8) -28.8987 -DE/DX = 0.0 ! ! D80 D(16,9,12,13) 76.137 -DE/DX = 0.0 ! ! D81 D(16,9,12,14) -129.3692 -DE/DX = 0.0 ! ! D82 D(16,9,12,15) 0.0082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279594 -1.260639 0.698653 2 6 0 0.513712 -0.384056 1.414062 3 6 0 0.513821 -0.384447 -1.414302 4 6 0 -0.279625 -1.260788 -0.698757 5 1 0 -1.045909 -1.854054 1.222723 6 1 0 -1.045969 -1.854315 -1.222651 7 1 0 0.371339 -0.273752 -2.498266 8 1 0 0.371393 -0.273852 2.498099 9 6 0 -0.261289 1.450762 -0.691374 10 1 0 0.517416 2.000016 -1.241350 11 1 0 -1.200144 1.290958 -1.241097 12 6 0 -0.261431 1.450839 0.691598 13 1 0 0.517296 2.000020 1.241595 14 1 0 -1.200274 1.290686 1.241198 15 1 0 1.506913 -0.083105 1.046990 16 1 0 1.507014 -0.083563 -1.047120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381862 0.000000 3 C 2.421115 2.828365 0.000000 4 C 1.397410 2.421167 1.381860 0.000000 5 H 1.101830 2.151725 3.398000 2.152031 0.000000 6 H 2.152020 3.398018 2.151787 1.101827 2.445374 7 H 3.408511 3.916472 1.098878 2.153190 4.283889 8 H 2.153031 1.098879 3.916555 3.408483 2.476362 9 C 3.046999 2.898284 2.119296 2.711622 3.898872 10 H 3.876945 3.568617 2.390730 3.400371 4.834200 11 H 3.334769 3.576709 2.403052 2.766387 3.998161 12 C 2.711548 2.118878 2.898984 3.047350 3.437996 13 H 3.400252 2.390309 3.569242 3.877231 4.159069 14 H 2.766092 2.402581 3.577132 3.334822 3.148581 15 H 2.167840 1.100801 2.671141 2.761573 3.111920 16 H 2.761376 2.671023 1.100811 2.167786 3.847628 6 7 8 9 10 6 H 0.000000 7 H 2.476718 0.000000 8 H 4.283779 4.996365 0.000000 9 C 3.438243 2.576631 3.680669 0.000000 10 H 4.159374 2.602153 4.378958 1.100243 0.000000 11 H 3.149104 2.549187 4.347407 1.099627 1.858164 12 C 3.899217 3.681012 2.576523 1.382973 2.155107 13 H 4.834481 4.379259 2.602035 2.155052 2.482945 14 H 3.998174 4.347531 2.549063 2.154565 3.101072 15 H 3.847812 3.727561 1.852433 2.915681 3.248844 16 H 3.111928 1.852499 3.727523 2.368038 2.314807 11 12 13 14 15 11 H 0.000000 12 C 2.154542 0.000000 13 H 3.100988 1.100233 0.000000 14 H 2.482294 1.099607 1.858279 0.000000 15 H 3.801518 2.367768 2.314438 3.042019 0.000000 16 H 3.042308 2.916321 3.249474 3.801890 2.094110 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 1.254077 0.700752 0.286473 2 6 0 0.381080 1.414673 -0.512111 3 6 0 0.386134 -1.413687 -0.512039 4 6 0 1.256530 -0.696655 0.286593 5 1 0 1.842031 1.225841 1.056292 6 1 0 1.846322 -1.219530 1.056508 7 1 0 0.276375 -2.497824 -0.370153 8 1 0 0.268239 2.498535 -0.370522 9 6 0 -1.454871 -0.693745 0.252028 10 1 0 -1.998547 -1.244666 -0.529916 11 1 0 -1.299783 -1.243152 1.191857 12 6 0 -1.457228 0.689226 0.252082 13 1 0 -2.002645 1.238275 -0.529953 14 1 0 -1.303604 1.239139 1.191832 15 1 0 0.086684 1.047052 -1.507072 16 1 0 0.090595 -1.047055 -1.507037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771225 3.8578943 2.4539139 ********************************************************************** 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 -- -1.36477 -1.17082 -1.10549 -0.89141 -0.80928 Alpha occ. eigenvalues -- -0.68406 -0.61837 -0.58402 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49729 -0.46893 -0.45569 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32395 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10689 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20521 0.20547 0.20734 Alpha virt. eigenvalues -- 0.21909 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165126 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169143 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165081 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878531 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878526 7 H 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897596 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897627 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212175 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895398 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892024 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212081 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895382 0.000000 0.000000 0.000000 14 H 0.000000 0.891997 0.000000 0.000000 15 H 0.000000 0.000000 0.890093 0.000000 16 H 0.000000 0.000000 0.000000 0.890084 Mulliken atomic charges: 1 1 C -0.165126 2 C -0.169143 3 C -0.169136 4 C -0.165081 5 H 0.121469 6 H 0.121474 7 H 0.102404 8 H 0.102373 9 C -0.212175 10 H 0.104602 11 H 0.107976 12 C -0.212081 13 H 0.104618 14 H 0.108003 15 H 0.109907 16 H 0.109916 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043658 2 C 0.043137 3 C 0.043184 4 C -0.043606 9 C 0.000404 12 C 0.000540 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0008 Z= -0.1269 Tot= 0.5607 N-N= 1.421990844014D+02 E-N=-2.403658055650D+02 KE=-2.140092196255D+01 1\1\GINC-CX1-14-33-2\FTS\RAM1\ZDO\C6H10\SCAN-USER-1\29-Oct-2012\0\\# o pt=(ts,modredundant) freq ram1\\Diels Alder TS opt minimum3\\0,1\C,-0. 2795939863,-1.2606386976,0.6986526661\C,0.5137118444,-0.3840564466,1.4 14062427\C,0.5138211055,-0.3844472438,-1.4143023271\C,-0.2796254557,-1 .2607882453,-0.698756875\H,-1.0459091114,-1.8540541266,1.222722693\H,- 1.0459688814,-1.8543151225,-1.2226512304\H,0.3713390045,-0.2737524217, -2.4982661519\H,0.3713930098,-0.2738519258,2.4980993215\C,-0.261289243 1,1.45076207,-0.6913744274\H,0.5174160554,2.0000156767,-1.2413497073\H ,-1.2001438351,1.2909580813,-1.2410965374\C,-0.2614310836,1.450838961, 0.6915981513\H,0.5172959936,2.0000201836,1.2415952413\H,-1.2002743233, 1.2906861716,1.2411975401\H,1.5069126697,-0.0831046307,1.0469896042\H, 1.507013637,-0.0835632436,-1.0471203879\\Version=EM64L-G09RevC.01\Stat e=1-A\HF=0.1116548\RMSD=5.977e-09\RMSF=3.417e-05\Dipole=0.0486283,0.21 51611,0.0000349\PG=C01 [X(C6H10)]\\@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 1 minutes 5.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 13:22:59 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk --------------------------- Diels Alder TS opt minimum3 --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2795939863,-1.2606386976,0.6986526661 C,0,0.5137118444,-0.3840564466,1.414062427 C,0,0.5138211055,-0.3844472438,-1.4143023271 C,0,-0.2796254557,-1.2607882453,-0.698756875 H,0,-1.0459091114,-1.8540541266,1.222722693 H,0,-1.0459688814,-1.8543151225,-1.2226512304 H,0,0.3713390045,-0.2737524217,-2.4982661519 H,0,0.3713930098,-0.2738519258,2.4980993215 C,0,-0.2612892431,1.45076207,-0.6913744274 H,0,0.5174160554,2.0000156767,-1.2413497073 H,0,-1.2001438351,1.2909580813,-1.2410965374 C,0,-0.2614310836,1.450838961,0.6915981513 H,0,0.5172959936,2.0000201836,1.2415952413 H,0,-1.2002743233,1.2906861716,1.2411975401 H,0,1.5069126697,-0.0831046307,1.0469896042 H,0,1.507013637,-0.0835632436,-1.0471203879 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3974 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.7115 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.7661 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.1189 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.3903 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.4026 calculate D2E/DX2 analytically ! ! R10 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(3,9) 2.1193 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.3907 calculate D2E/DX2 analytically ! ! R15 R(3,11) 2.4031 calculate D2E/DX2 analytically ! ! R16 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R18 R(4,9) 2.7116 calculate D2E/DX2 analytically ! ! R19 R(4,11) 2.7664 calculate D2E/DX2 analytically ! ! R20 R(7,9) 2.5766 calculate D2E/DX2 analytically ! ! R21 R(8,12) 2.5765 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.383 calculate D2E/DX2 analytically ! ! R25 R(9,16) 2.368 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! R28 R(12,15) 2.3678 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1845 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6481 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.396 calculate D2E/DX2 analytically ! ! A4 A(4,1,12) 89.8571 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 101.3167 calculate D2E/DX2 analytically ! ! A6 A(5,1,12) 122.9874 calculate D2E/DX2 analytically ! ! A7 A(5,1,14) 99.9025 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 119.9992 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 126.5983 calculate D2E/DX2 analytically ! ! A10 A(1,2,15) 121.2491 calculate D2E/DX2 analytically ! ! A11 A(8,2,13) 88.358 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 84.7603 calculate D2E/DX2 analytically ! ! A13 A(8,2,15) 114.733 calculate D2E/DX2 analytically ! ! A14 A(13,2,14) 45.624 calculate D2E/DX2 analytically ! ! A15 A(13,2,15) 72.6569 calculate D2E/DX2 analytically ! ! A16 A(14,2,15) 115.4103 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 120.0145 calculate D2E/DX2 analytically ! ! A18 A(4,3,10) 126.578 calculate D2E/DX2 analytically ! ! A19 A(4,3,16) 121.2432 calculate D2E/DX2 analytically ! ! A20 A(7,3,10) 88.3431 calculate D2E/DX2 analytically ! ! A21 A(7,3,11) 84.7436 calculate D2E/DX2 analytically ! ! A22 A(7,3,16) 114.7387 calculate D2E/DX2 analytically ! ! A23 A(10,3,11) 45.612 calculate D2E/DX2 analytically ! ! A24 A(10,3,16) 72.6565 calculate D2E/DX2 analytically ! ! A25 A(11,3,16) 115.3984 calculate D2E/DX2 analytically ! ! A26 A(1,4,3) 121.1803 calculate D2E/DX2 analytically ! ! A27 A(1,4,6) 118.3953 calculate D2E/DX2 analytically ! ! A28 A(1,4,9) 89.8379 calculate D2E/DX2 analytically ! ! A29 A(1,4,11) 101.3005 calculate D2E/DX2 analytically ! ! A30 A(3,4,6) 119.6543 calculate D2E/DX2 analytically ! ! A31 A(6,4,9) 123.0013 calculate D2E/DX2 analytically ! ! A32 A(6,4,11) 99.9175 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 109.9502 calculate D2E/DX2 analytically ! ! A34 A(4,9,7) 47.9698 calculate D2E/DX2 analytically ! ! A35 A(4,9,10) 120.1737 calculate D2E/DX2 analytically ! ! A36 A(4,9,12) 90.1591 calculate D2E/DX2 analytically ! ! A37 A(4,9,16) 49.9637 calculate D2E/DX2 analytically ! ! A38 A(7,9,10) 79.036 calculate D2E/DX2 analytically ! ! A39 A(7,9,11) 76.2191 calculate D2E/DX2 analytically ! ! A40 A(7,9,12) 134.5333 calculate D2E/DX2 analytically ! ! A41 A(7,9,16) 43.7515 calculate D2E/DX2 analytically ! ! A42 A(10,9,11) 115.2732 calculate D2E/DX2 analytically ! ! A43 A(10,9,12) 119.9942 calculate D2E/DX2 analytically ! ! A44 A(10,9,16) 73.7309 calculate D2E/DX2 analytically ! ! A45 A(11,9,12) 119.9892 calculate D2E/DX2 analytically ! ! A46 A(11,9,16) 117.9238 calculate D2E/DX2 analytically ! ! A47 A(12,9,16) 98.6467 calculate D2E/DX2 analytically ! ! A48 A(1,12,8) 47.9678 calculate D2E/DX2 analytically ! ! A49 A(1,12,9) 90.1459 calculate D2E/DX2 analytically ! ! A50 A(1,12,13) 120.1707 calculate D2E/DX2 analytically ! ! A51 A(1,12,15) 49.968 calculate D2E/DX2 analytically ! ! A52 A(2,12,9) 109.9305 calculate D2E/DX2 analytically ! ! A53 A(8,12,9) 134.5135 calculate D2E/DX2 analytically ! ! A54 A(8,12,13) 79.035 calculate D2E/DX2 analytically ! ! A55 A(8,12,14) 76.2179 calculate D2E/DX2 analytically ! ! A56 A(8,12,15) 43.7529 calculate D2E/DX2 analytically ! ! A57 A(9,12,13) 119.9899 calculate D2E/DX2 analytically ! ! A58 A(9,12,14) 119.993 calculate D2E/DX2 analytically ! ! A59 A(9,12,15) 98.6259 calculate D2E/DX2 analytically ! ! A60 A(13,12,14) 115.2869 calculate D2E/DX2 analytically ! ! A61 A(13,12,15) 73.7242 calculate D2E/DX2 analytically ! ! A62 A(14,12,15) 117.9224 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.1334 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 56.3328 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -34.6015 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6445 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) -113.4452 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 155.6206 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0091 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.9023 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,9) -41.7595 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,11) -61.9827 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 169.9116 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,9) 128.1429 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,11) 107.9197 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,3) 41.7723 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,6) -128.1391 calculate D2E/DX2 analytically ! ! D17 D(12,1,4,9) 0.0036 calculate D2E/DX2 analytically ! ! D18 D(12,1,4,11) -20.2196 calculate D2E/DX2 analytically ! ! D19 D(14,1,4,3) 61.9994 calculate D2E/DX2 analytically ! ! D20 D(14,1,4,6) -107.912 calculate D2E/DX2 analytically ! ! D21 D(14,1,4,9) 20.2308 calculate D2E/DX2 analytically ! ! D22 D(14,1,4,11) 0.0076 calculate D2E/DX2 analytically ! ! D23 D(4,1,12,8) -160.3253 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,9) -0.0071 calculate D2E/DX2 analytically ! ! D25 D(4,1,12,13) -125.4332 calculate D2E/DX2 analytically ! ! D26 D(4,1,12,15) -101.1784 calculate D2E/DX2 analytically ! ! D27 D(5,1,12,8) 75.2484 calculate D2E/DX2 analytically ! ! D28 D(5,1,12,9) -124.4334 calculate D2E/DX2 analytically ! ! D29 D(5,1,12,13) 110.1405 calculate D2E/DX2 analytically ! ! D30 D(5,1,12,15) 134.3954 calculate D2E/DX2 analytically ! ! D31 D(12,2,14,1) 111.39 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,1) -169.0969 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,6) 0.6893 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) -56.3226 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,6) 113.4636 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,1) 34.5941 calculate D2E/DX2 analytically ! ! D37 D(16,3,4,6) -155.6196 calculate D2E/DX2 analytically ! ! D38 D(1,4,9,7) 160.3271 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,10) 125.435 calculate D2E/DX2 analytically ! ! D40 D(1,4,9,12) -0.0071 calculate D2E/DX2 analytically ! ! D41 D(1,4,9,16) 101.1808 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,7) -75.2565 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) -110.1486 calculate D2E/DX2 analytically ! ! D44 D(6,4,9,12) 124.4093 calculate D2E/DX2 analytically ! ! D45 D(6,4,9,16) -134.4028 calculate D2E/DX2 analytically ! ! D46 D(9,4,11,3) 57.9597 calculate D2E/DX2 analytically ! ! D47 D(3,9,12,1) -23.2793 calculate D2E/DX2 analytically ! ! D48 D(3,9,12,2) 0.0074 calculate D2E/DX2 analytically ! ! D49 D(3,9,12,8) -2.742 calculate D2E/DX2 analytically ! ! D50 D(3,9,12,13) 102.2937 calculate D2E/DX2 analytically ! ! D51 D(3,9,12,14) -103.2125 calculate D2E/DX2 analytically ! ! D52 D(3,9,12,15) 26.1648 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,1) 0.0037 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,2) 23.2904 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,8) 20.5409 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,13) 125.5766 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,14) -79.9295 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,15) 49.4478 calculate D2E/DX2 analytically ! ! D59 D(7,9,12,1) -20.5247 calculate D2E/DX2 analytically ! ! D60 D(7,9,12,2) 2.762 calculate D2E/DX2 analytically ! ! D61 D(7,9,12,8) 0.0125 calculate D2E/DX2 analytically ! ! D62 D(7,9,12,13) 105.0482 calculate D2E/DX2 analytically ! ! D63 D(7,9,12,14) -100.4579 calculate D2E/DX2 analytically ! ! D64 D(7,9,12,15) 28.9194 calculate D2E/DX2 analytically ! ! D65 D(10,9,12,1) -125.5842 calculate D2E/DX2 analytically ! ! D66 D(10,9,12,2) -102.2975 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,8) -105.0469 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.0112 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 154.4826 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,15) -76.1401 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,1) 79.9588 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,2) 103.2455 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,8) 100.496 calculate D2E/DX2 analytically ! ! D74 D(11,9,12,13) -154.4683 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,14) 0.0256 calculate D2E/DX2 analytically ! ! D76 D(11,9,12,15) 129.4029 calculate D2E/DX2 analytically ! ! D77 D(16,9,12,1) -49.436 calculate D2E/DX2 analytically ! ! D78 D(16,9,12,2) -26.1493 calculate D2E/DX2 analytically ! ! D79 D(16,9,12,8) -28.8987 calculate D2E/DX2 analytically ! ! D80 D(16,9,12,13) 76.137 calculate D2E/DX2 analytically ! ! D81 D(16,9,12,14) -129.3692 calculate D2E/DX2 analytically ! ! D82 D(16,9,12,15) 0.0082 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 -0.279594 -1.260639 0.698653 2 6 0 0.513712 -0.384056 1.414062 3 6 0 0.513821 -0.384447 -1.414302 4 6 0 -0.279625 -1.260788 -0.698757 5 1 0 -1.045909 -1.854054 1.222723 6 1 0 -1.045969 -1.854315 -1.222651 7 1 0 0.371339 -0.273752 -2.498266 8 1 0 0.371393 -0.273852 2.498099 9 6 0 -0.261289 1.450762 -0.691374 10 1 0 0.517416 2.000016 -1.241350 11 1 0 -1.200144 1.290958 -1.241097 12 6 0 -0.261431 1.450839 0.691598 13 1 0 0.517296 2.000020 1.241595 14 1 0 -1.200274 1.290686 1.241198 15 1 0 1.506913 -0.083105 1.046990 16 1 0 1.507014 -0.083563 -1.047120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381862 0.000000 3 C 2.421115 2.828365 0.000000 4 C 1.397410 2.421167 1.381860 0.000000 5 H 1.101830 2.151725 3.398000 2.152031 0.000000 6 H 2.152020 3.398018 2.151787 1.101827 2.445374 7 H 3.408511 3.916472 1.098878 2.153190 4.283889 8 H 2.153031 1.098879 3.916555 3.408483 2.476362 9 C 3.046999 2.898284 2.119296 2.711622 3.898872 10 H 3.876945 3.568617 2.390730 3.400371 4.834200 11 H 3.334769 3.576709 2.403052 2.766387 3.998161 12 C 2.711548 2.118878 2.898984 3.047350 3.437996 13 H 3.400252 2.390309 3.569242 3.877231 4.159069 14 H 2.766092 2.402581 3.577132 3.334822 3.148581 15 H 2.167840 1.100801 2.671141 2.761573 3.111920 16 H 2.761376 2.671023 1.100811 2.167786 3.847628 6 7 8 9 10 6 H 0.000000 7 H 2.476718 0.000000 8 H 4.283779 4.996365 0.000000 9 C 3.438243 2.576631 3.680669 0.000000 10 H 4.159374 2.602153 4.378958 1.100243 0.000000 11 H 3.149104 2.549187 4.347407 1.099627 1.858164 12 C 3.899217 3.681012 2.576523 1.382973 2.155107 13 H 4.834481 4.379259 2.602035 2.155052 2.482945 14 H 3.998174 4.347531 2.549063 2.154565 3.101072 15 H 3.847812 3.727561 1.852433 2.915681 3.248844 16 H 3.111928 1.852499 3.727523 2.368038 2.314807 11 12 13 14 15 11 H 0.000000 12 C 2.154542 0.000000 13 H 3.100988 1.100233 0.000000 14 H 2.482294 1.099607 1.858279 0.000000 15 H 3.801518 2.367768 2.314438 3.042019 0.000000 16 H 3.042308 2.916321 3.249474 3.801890 2.094110 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 1.254077 0.700752 0.286473 2 6 0 0.381080 1.414673 -0.512111 3 6 0 0.386134 -1.413687 -0.512039 4 6 0 1.256530 -0.696655 0.286593 5 1 0 1.842031 1.225841 1.056292 6 1 0 1.846322 -1.219530 1.056508 7 1 0 0.276375 -2.497824 -0.370153 8 1 0 0.268239 2.498535 -0.370522 9 6 0 -1.454871 -0.693745 0.252028 10 1 0 -1.998547 -1.244666 -0.529916 11 1 0 -1.299783 -1.243152 1.191857 12 6 0 -1.457228 0.689226 0.252082 13 1 0 -2.002645 1.238275 -0.529953 14 1 0 -1.303604 1.239139 1.191832 15 1 0 0.086684 1.047052 -1.507072 16 1 0 0.090595 -1.047055 -1.507037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771225 3.8578943 2.4539139 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1990844014 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: chk.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=883512. SCF Done: E(RAM1) = 0.111654846757 A.U. after 2 cycles Convg = 0.1126D-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=803419. 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=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.22D-07 Max=1.66D-06 LinEq1: Iter= 8 NonCon= 15 RMS=4.40D-08 Max=3.64D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.21D-09 Max=4.74D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36477 -1.17082 -1.10549 -0.89141 -0.80928 Alpha occ. eigenvalues -- -0.68406 -0.61837 -0.58402 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49729 -0.46893 -0.45569 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32395 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10689 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20521 0.20547 0.20734 Alpha virt. eigenvalues -- 0.21909 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165126 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169143 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165081 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878531 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878526 7 H 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897596 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897627 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212175 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895398 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892024 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212081 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895382 0.000000 0.000000 0.000000 14 H 0.000000 0.891997 0.000000 0.000000 15 H 0.000000 0.000000 0.890093 0.000000 16 H 0.000000 0.000000 0.000000 0.890084 Mulliken atomic charges: 1 1 C -0.165126 2 C -0.169143 3 C -0.169136 4 C -0.165081 5 H 0.121469 6 H 0.121474 7 H 0.102404 8 H 0.102373 9 C -0.212175 10 H 0.104602 11 H 0.107976 12 C -0.212081 13 H 0.104618 14 H 0.108003 15 H 0.109907 16 H 0.109916 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043658 2 C 0.043137 3 C 0.043184 4 C -0.043606 9 C 0.000404 12 C 0.000540 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168894 2 C -0.032876 3 C -0.032953 4 C -0.168827 5 H 0.101558 6 H 0.101561 7 H 0.067341 8 H 0.067313 9 C -0.128908 10 H 0.064526 11 H 0.052369 12 C -0.128961 13 H 0.064572 14 H 0.052423 15 H 0.044847 16 H 0.044871 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067336 2 C 0.079284 3 C 0.079259 4 C -0.067266 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012014 10 H 0.000000 11 H 0.000000 12 C -0.011966 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= -0.5461 Y= -0.0008 Z= -0.1269 Tot= 0.5607 N-N= 1.421990844014D+02 E-N=-2.403658055664D+02 KE=-2.140092196212D+01 Exact polarizability: 66.793 -0.016 74.358 8.381 0.016 41.015 Approx polarizability: 55.375 -0.016 63.267 7.289 0.015 28.353 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 --- -956.9447 -4.2549 -0.6480 -0.0374 -0.0032 0.0733 Low frequencies --- 3.9218 147.1597 246.4666 ****** 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 -- -956.9447 147.1596 246.4665 Red. masses -- 6.2218 1.9526 4.8581 Frc consts -- 3.3569 0.0249 0.1739 IR Inten -- 5.5816 0.2692 0.3417 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 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 -0.25 0.16 0.09 4 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 0.08 0.05 5 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 0.22 0.03 -0.09 6 1 -0.12 0.05 0.13 -0.02 0.08 0.11 -0.22 0.03 0.09 7 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 -0.25 0.15 0.06 8 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 0.25 0.15 -0.06 9 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 -0.02 -0.23 -0.03 10 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 -0.14 -0.15 -0.03 11 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 -0.19 -0.27 -0.02 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 0.22 -0.23 0.29 0.19 -0.27 0.02 15 1 -0.27 -0.08 0.16 -0.10 -0.12 -0.02 0.07 0.14 -0.02 16 1 -0.27 0.08 0.16 0.11 -0.12 0.02 -0.07 0.14 0.02 4 5 6 A A A Frequencies -- 272.3500 389.7621 422.1525 Red. masses -- 2.8229 2.8261 2.0665 Frc consts -- 0.1234 0.2529 0.2170 IR Inten -- 0.4622 0.0439 2.5006 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -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 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 4 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 5 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 -0.01 0.35 6 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 7 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 8 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 9 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 10 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 11 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 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 -0.12 0.12 0.14 -0.02 0.47 -0.02 0.28 -0.02 -0.12 16 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 505.8344 629.7233 685.4909 Red. masses -- 3.5506 2.0825 1.0991 Frc consts -- 0.5353 0.4865 0.3043 IR Inten -- 0.8407 0.5551 1.2935 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 0.02 -0.07 0.07 0.00 0.00 -0.01 3 6 -0.13 0.00 0.08 -0.01 -0.07 -0.07 0.00 0.00 -0.01 4 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 -0.01 0.00 -0.02 5 1 -0.25 -0.07 0.25 0.24 0.03 0.06 -0.03 0.00 0.00 6 1 0.25 -0.06 -0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 -0.05 8 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 9 6 0.26 0.04 -0.11 -0.01 0.00 0.01 0.02 0.00 0.05 10 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 0.38 0.11 -0.29 11 1 0.24 0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 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 0.02 -0.18 0.02 0.09 -0.48 0.19 0.01 -0.03 -0.01 16 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.6519 816.9691 876.3901 Red. masses -- 1.1437 1.2526 1.0229 Frc consts -- 0.3588 0.4926 0.4629 IR Inten -- 20.3230 0.3645 0.3608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -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 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 4 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 5 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 6 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 7 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 8 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 9 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 10 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 11 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 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 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 16 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.3382 923.2243 938.3155 Red. masses -- 1.2135 1.1542 1.0718 Frc consts -- 0.6004 0.5796 0.5560 IR Inten -- 1.9362 29.5011 0.9405 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 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 0.01 4 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 0.01 0.00 0.01 5 1 -0.07 -0.02 0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 6 1 -0.07 0.02 0.06 -0.38 0.05 0.32 0.01 0.02 0.03 7 1 -0.33 0.05 0.02 0.36 -0.05 -0.13 -0.01 0.01 0.03 8 1 -0.33 -0.05 0.02 0.36 0.05 -0.13 0.01 0.01 -0.03 9 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 10 1 0.29 -0.05 -0.13 -0.08 -0.01 0.04 -0.42 0.03 0.22 11 1 0.27 0.00 -0.09 -0.08 0.04 0.03 0.49 -0.04 -0.14 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 -0.08 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 -0.33 -0.20 0.19 -0.25 -0.01 0.10 0.06 0.00 -0.02 16 1 -0.33 0.20 0.19 -0.25 0.01 0.10 -0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3369 992.5839 1046.5509 Red. masses -- 1.4587 1.2840 1.0829 Frc consts -- 0.8328 0.7453 0.6988 IR Inten -- 4.6356 2.4534 1.3815 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 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 4 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 5 1 -0.48 -0.05 0.42 0.02 0.13 -0.12 -0.05 0.02 0.01 6 1 0.48 -0.04 -0.42 0.02 -0.13 -0.12 0.05 0.02 -0.01 7 1 -0.16 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 8 1 0.15 0.02 -0.06 0.27 -0.11 0.42 -0.27 -0.06 0.16 9 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 10 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.06 0.17 11 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.10 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 -0.17 14 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 15 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 16 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5273 1100.6244 1101.1721 Red. masses -- 1.5751 1.2078 1.3584 Frc consts -- 1.0996 0.8620 0.9705 IR Inten -- 0.1017 34.9524 0.2699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 0.00 0.01 0.03 0.02 0.04 0.01 2 6 -0.04 0.09 0.05 0.06 0.01 -0.04 -0.06 -0.06 0.03 3 6 0.04 0.09 -0.05 0.06 -0.02 -0.05 0.05 -0.06 -0.02 4 6 0.02 -0.06 0.08 0.00 -0.01 0.02 -0.02 0.04 -0.02 5 1 -0.01 -0.21 0.02 0.01 0.06 -0.01 0.00 0.13 -0.04 6 1 0.01 -0.21 -0.02 0.01 -0.04 0.00 0.00 0.14 0.04 7 1 0.21 0.11 0.36 -0.29 0.04 0.12 -0.36 -0.01 -0.02 8 1 -0.21 0.11 -0.36 -0.24 -0.04 0.12 0.40 0.00 0.00 9 6 0.04 -0.01 -0.01 0.05 -0.01 -0.02 0.07 -0.01 -0.02 10 1 -0.12 0.04 0.06 -0.33 0.10 0.16 -0.25 0.09 0.12 11 1 -0.20 0.01 0.04 -0.37 0.11 0.12 -0.27 0.03 0.06 12 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 -0.08 -0.02 0.03 13 1 0.12 0.04 -0.06 -0.29 -0.08 0.14 0.30 0.11 -0.14 14 1 0.19 0.01 -0.04 -0.33 -0.10 0.10 0.33 0.05 -0.08 15 1 0.37 -0.22 0.02 -0.32 -0.04 0.09 0.27 0.19 -0.15 16 1 -0.37 -0.22 -0.02 -0.35 0.06 0.12 -0.21 0.18 0.14 22 23 24 A A A Frequencies -- 1170.6459 1208.3133 1267.9814 Red. masses -- 1.4779 1.1963 1.1693 Frc consts -- 1.1933 1.0291 1.1077 IR Inten -- 0.0790 0.2400 0.4098 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 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 4 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 5 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 6 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 7 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 8 1 -0.02 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 9 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 11 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 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 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 16 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6681 1370.9244 1393.0894 Red. masses -- 1.1960 1.2499 1.1027 Frc consts -- 1.2912 1.3841 1.2608 IR Inten -- 0.0215 0.4095 0.7380 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 6 0.02 0.02 0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 4 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 0.03 0.03 0.03 5 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 6 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 7 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 -0.21 -0.03 -0.40 8 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 0.21 -0.02 0.40 9 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 10 1 -0.08 0.39 -0.16 0.02 0.25 -0.17 0.02 -0.17 0.12 11 1 0.07 0.39 0.17 0.11 0.26 0.12 -0.07 -0.16 -0.10 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 0.16 -0.19 0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 16 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5781 1484.1610 1540.5783 Red. masses -- 1.1156 1.8378 3.7936 Frc consts -- 1.2802 2.3852 5.3049 IR Inten -- 0.2855 0.9740 3.6806 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 -0.03 0.01 3 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 -0.06 0.03 0.01 4 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 5 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 6 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 0.12 0.05 0.06 7 1 0.10 0.01 0.18 -0.20 0.03 -0.43 0.21 0.00 0.09 8 1 -0.10 0.01 -0.18 -0.20 -0.03 -0.43 0.21 0.00 0.09 9 6 0.01 0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 10 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 11 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 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 -0.08 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 -0.08 0.18 -0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 16 1 0.08 0.18 0.04 -0.02 -0.42 -0.07 0.19 -0.02 -0.08 31 32 33 A A A Frequencies -- 1689.7473 1720.4902 3144.6281 Red. masses -- 6.6518 8.8681 1.0978 Frc consts -- 11.1901 15.4663 6.3959 IR Inten -- 3.8922 0.0633 0.0029 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 -0.20 0.19 -0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 3 6 0.19 0.19 0.20 0.09 0.15 0.12 0.00 -0.01 0.01 4 6 -0.23 -0.21 -0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 -0.05 0.36 0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 6 1 0.05 0.36 -0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 7 1 -0.04 0.16 -0.16 0.08 0.10 0.03 0.01 0.09 -0.01 8 1 0.04 0.16 0.16 0.08 -0.10 0.03 -0.01 0.09 0.01 9 6 0.01 -0.01 -0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 10 1 -0.05 0.02 0.02 -0.13 0.03 -0.14 0.25 0.26 0.34 11 1 -0.01 0.01 0.01 0.03 0.03 0.18 0.06 -0.24 0.38 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 -0.24 0.26 -0.34 14 1 0.01 0.01 -0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.37 15 1 -0.06 -0.21 -0.09 0.12 0.18 -0.01 0.05 0.06 0.17 16 1 0.07 -0.21 0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.17 34 35 36 A A A Frequencies -- 3148.9888 3150.5301 3174.1529 Red. masses -- 1.0938 1.0916 1.1084 Frc consts -- 6.3902 6.3836 6.5794 IR Inten -- 3.0368 0.7768 7.7592 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 6 0.01 -0.04 0.04 0.01 -0.03 0.04 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 5 1 0.14 0.12 0.18 -0.19 -0.17 -0.24 0.04 0.03 0.05 6 1 0.14 -0.13 0.18 0.18 -0.16 0.24 0.03 -0.03 0.04 7 1 0.04 0.31 -0.02 0.04 0.27 -0.02 0.01 0.05 -0.01 8 1 0.04 -0.30 -0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 10 1 0.02 0.02 0.03 -0.08 -0.09 -0.12 -0.28 -0.30 -0.40 11 1 0.00 -0.01 0.02 -0.02 0.08 -0.13 -0.05 0.21 -0.32 12 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 13 1 0.03 -0.03 0.04 0.08 -0.09 0.11 -0.29 0.30 -0.40 14 1 0.00 0.02 0.02 0.02 0.08 0.12 -0.05 -0.21 -0.32 15 1 -0.16 -0.18 -0.52 0.14 0.16 0.46 0.00 0.00 -0.01 16 1 -0.16 0.18 -0.53 -0.14 0.15 -0.45 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.6236 3183.5122 3187.2622 Red. masses -- 1.0849 1.0856 1.0509 Frc consts -- 6.4420 6.4827 6.2900 IR Inten -- 12.3296 42.2233 18.2713 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 6 0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 0.03 -0.02 0.03 0.03 -0.02 0.04 0.00 0.00 0.00 5 1 0.33 0.29 0.43 -0.35 -0.31 -0.45 -0.04 -0.04 -0.06 6 1 -0.33 0.29 -0.43 -0.35 0.31 -0.45 -0.04 0.04 -0.06 7 1 0.03 0.21 -0.02 0.01 0.09 0.00 -0.01 -0.07 0.01 8 1 -0.03 0.21 0.02 0.01 -0.09 0.00 -0.01 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 10 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 0.19 0.18 0.28 11 1 0.00 0.01 -0.02 0.01 -0.02 0.05 -0.09 0.28 -0.50 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 13 1 0.01 -0.01 0.01 -0.05 0.05 -0.07 0.19 -0.18 0.28 14 1 0.00 0.02 0.03 0.01 0.02 0.05 -0.09 -0.28 -0.49 15 1 0.08 0.08 0.25 -0.07 -0.07 -0.22 -0.02 -0.03 -0.06 16 1 -0.08 0.08 -0.25 -0.07 0.07 -0.22 -0.02 0.03 -0.06 40 41 42 A A A Frequencies -- 3195.8891 3197.8570 3198.5418 Red. masses -- 1.0518 1.0551 1.0505 Frc consts -- 6.3296 6.3570 6.3321 IR Inten -- 2.2313 4.3164 40.6812 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 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 6 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 7 1 0.05 0.46 -0.07 0.06 0.61 -0.09 -0.04 -0.36 0.05 8 1 -0.05 0.46 0.07 0.07 -0.60 -0.09 0.04 -0.38 -0.05 9 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 10 1 -0.14 -0.14 -0.21 0.05 0.04 0.06 -0.18 -0.18 -0.27 11 1 0.05 -0.16 0.29 -0.01 0.03 -0.06 0.06 -0.19 0.34 12 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.01 13 1 0.14 -0.14 0.21 0.04 -0.03 0.05 0.19 -0.18 0.27 14 1 -0.05 -0.17 -0.29 -0.01 -0.02 -0.04 -0.06 -0.20 -0.35 15 1 -0.07 -0.10 -0.25 0.08 0.12 0.28 0.06 0.09 0.22 16 1 0.07 -0.11 0.25 0.08 -0.13 0.29 -0.06 0.08 -0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 -- 412.31224 467.80473 735.45416 X 0.99964 -0.00062 0.02691 Y 0.00062 1.00000 0.00005 Z -0.02691 -0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21007 0.18515 0.11777 Rotational constants (GHZ): 4.37712 3.85789 2.45391 1 imaginary frequencies ignored. Zero-point vibrational energy 371828.0 (Joules/Mol) 88.86902 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.73 354.61 391.85 560.78 607.38 (Kelvin) 727.78 906.03 986.27 1049.81 1175.43 1260.93 1318.40 1328.31 1350.03 1416.24 1428.11 1505.75 1566.15 1583.55 1584.34 1684.30 1738.49 1824.34 1947.62 1972.45 2004.34 2007.92 2135.37 2216.55 2431.17 2475.40 4524.41 4530.69 4532.90 4566.89 4567.57 4580.36 4585.75 4598.17 4601.00 4601.98 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253277 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 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 17.923 10.990 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.769 1.756 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 0.644 Q Log10(Q) Ln(Q) Total Bot 0.207803D-51 -51.682348 -119.003005 Total V=0 0.287754D+14 13.459021 30.990542 Vib (Bot) 0.527333D-64 -64.277915 -148.005369 Vib (Bot) 1 0.137900D+01 0.139566 0.321362 Vib (Bot) 2 0.793197D+00 -0.100619 -0.231683 Vib (Bot) 3 0.708754D+00 -0.149504 -0.344247 Vib (Bot) 4 0.460696D+00 -0.336586 -0.775018 Vib (Bot) 5 0.415253D+00 -0.381687 -0.878867 Vib (Bot) 6 0.323229D+00 -0.490490 -1.129396 Vib (V=0) 0.730221D+01 0.863454 1.988177 Vib (V=0) 1 0.196685D+01 0.293772 0.676434 Vib (V=0) 2 0.143764D+01 0.157649 0.363000 Vib (V=0) 3 0.136737D+01 0.135886 0.312890 Vib (V=0) 4 0.117988D+01 0.071839 0.165415 Vib (V=0) 5 0.114995D+01 0.060679 0.139719 Vib (V=0) 6 0.109538D+01 0.039565 0.091101 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134825D+06 5.129770 11.811731 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010528 -0.000056508 -0.000003889 2 6 0.000033735 0.000098313 0.000016597 3 6 0.000003813 0.000148659 0.000018878 4 6 0.000006125 -0.000043852 -0.000008210 5 1 -0.000015987 0.000012475 0.000006251 6 1 -0.000017797 0.000019215 -0.000011483 7 1 -0.000012401 -0.000015777 0.000004336 8 1 -0.000017349 0.000010619 0.000004360 9 6 0.000000520 0.000012619 -0.000043126 10 1 -0.000007222 -0.000006520 0.000014783 11 1 0.000012690 -0.000045306 -0.000026206 12 6 0.000037165 -0.000048169 0.000009439 13 1 -0.000017823 0.000015121 -0.000001472 14 1 -0.000003697 -0.000015296 0.000031303 15 1 0.000009193 -0.000045413 0.000008050 16 1 -0.000000436 -0.000040178 -0.000019611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148659 RMS 0.000034165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048262 RMS 0.000009738 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 --- -0.04409 0.00067 0.00483 0.00524 0.00612 Eigenvalues --- 0.00691 0.00824 0.01093 0.01202 0.01242 Eigenvalues --- 0.01281 0.01519 0.01523 0.01795 0.02004 Eigenvalues --- 0.02154 0.02221 0.02677 0.02888 0.03670 Eigenvalues --- 0.04157 0.04808 0.05274 0.05620 0.06882 Eigenvalues --- 0.06925 0.08205 0.08886 0.23908 0.24132 Eigenvalues --- 0.26974 0.27853 0.27996 0.28227 0.29504 Eigenvalues --- 0.29629 0.34904 0.35802 0.36632 0.45597 Eigenvalues --- 0.48319 0.68976 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.34047 0.33764 0.20298 0.19995 0.17615 D36 R8 R14 D74 D69 1 -0.17558 0.16381 0.16175 -0.15598 0.15590 Angle between quadratic step and forces= 65.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039865 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00005 0.00000 0.00000 0.00000 2.61134 R2 2.64072 0.00004 0.00000 0.00013 0.00013 2.64085 R3 2.08216 0.00001 0.00000 0.00002 0.00002 2.08218 R4 5.12408 0.00000 0.00000 -0.00042 -0.00042 5.12366 R5 5.22716 0.00000 0.00000 -0.00195 -0.00195 5.22521 R6 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R7 4.00410 -0.00001 0.00000 0.00073 0.00073 4.00483 R8 4.51703 -0.00001 0.00000 0.00100 0.00100 4.51803 R9 4.54022 -0.00001 0.00000 -0.00082 -0.00082 4.53940 R10 2.08021 -0.00001 0.00000 -0.00007 -0.00007 2.08015 R11 2.61134 0.00003 0.00000 0.00000 0.00000 2.61134 R12 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R13 4.00489 -0.00002 0.00000 -0.00006 -0.00006 4.00483 R14 4.51782 -0.00002 0.00000 0.00020 0.00020 4.51803 R15 4.54111 -0.00002 0.00000 -0.00171 -0.00171 4.53940 R16 2.08023 -0.00002 0.00000 -0.00009 -0.00009 2.08015 R17 2.08215 0.00001 0.00000 0.00003 0.00003 2.08218 R18 5.12422 0.00000 0.00000 -0.00056 -0.00056 5.12366 R19 5.22771 -0.00001 0.00000 -0.00251 -0.00251 5.22521 R20 4.86913 -0.00001 0.00000 -0.00022 -0.00022 4.86891 R21 4.86892 -0.00001 0.00000 -0.00001 -0.00001 4.86891 R22 2.07916 -0.00001 0.00000 -0.00005 -0.00005 2.07911 R23 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R24 2.61344 0.00004 0.00000 -0.00011 -0.00011 2.61333 R25 4.47494 0.00001 0.00000 0.00134 0.00134 4.47628 R26 2.07914 0.00000 0.00000 -0.00003 -0.00003 2.07911 R27 2.07796 0.00002 0.00000 0.00006 0.00006 2.07801 R28 4.47443 0.00002 0.00000 0.00185 0.00185 4.47628 A1 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A2 2.08825 0.00000 0.00000 -0.00005 -0.00005 2.08820 A3 2.06640 0.00000 0.00000 -0.00005 -0.00005 2.06635 A4 1.56830 0.00000 0.00000 -0.00019 -0.00019 1.56811 A5 1.76831 0.00000 0.00000 0.00003 0.00003 1.76834 A6 2.14654 0.00000 0.00000 -0.00078 -0.00078 2.14576 A7 1.74363 -0.00001 0.00000 -0.00092 -0.00092 1.74271 A8 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A9 2.20956 -0.00001 0.00000 -0.00063 -0.00063 2.20893 A10 2.11620 -0.00001 0.00000 -0.00005 -0.00005 2.11615 A11 1.54214 0.00000 0.00000 -0.00027 -0.00027 1.54186 A12 1.47935 -0.00001 0.00000 -0.00054 -0.00054 1.47881 A13 2.00247 0.00001 0.00000 0.00018 0.00018 2.00265 A14 0.79629 0.00000 0.00000 -0.00005 -0.00005 0.79624 A15 1.26810 0.00002 0.00000 0.00075 0.00075 1.26885 A16 2.01429 0.00002 0.00000 0.00077 0.00077 2.01506 A17 2.09465 -0.00002 0.00000 -0.00027 -0.00027 2.09438 A18 2.20920 0.00000 0.00000 -0.00027 -0.00027 2.20893 A19 2.11609 0.00000 0.00000 0.00005 0.00005 2.11615 A20 1.54188 0.00001 0.00000 -0.00002 -0.00002 1.54186 A21 1.47905 0.00000 0.00000 -0.00025 -0.00025 1.47880 A22 2.00257 0.00001 0.00000 0.00008 0.00008 2.00265 A23 0.79608 0.00000 0.00000 0.00016 0.00016 0.79624 A24 1.26809 0.00001 0.00000 0.00076 0.00076 1.26885 A25 2.01408 0.00002 0.00000 0.00098 0.00098 2.01506 A26 2.11499 0.00000 0.00000 0.00007 0.00007 2.11507 A27 2.06639 0.00000 0.00000 -0.00004 -0.00004 2.06635 A28 1.56797 0.00000 0.00000 0.00014 0.00014 1.56811 A29 1.76803 0.00001 0.00000 0.00032 0.00032 1.76834 A30 2.08836 0.00000 0.00000 -0.00016 -0.00016 2.08820 A31 2.14678 -0.00001 0.00000 -0.00102 -0.00102 2.14576 A32 1.74389 -0.00001 0.00000 -0.00118 -0.00118 1.74271 A33 1.91899 0.00000 0.00000 -0.00015 -0.00015 1.91884 A34 0.83723 0.00000 0.00000 0.00001 0.00001 0.83724 A35 2.09743 0.00001 0.00000 0.00026 0.00026 2.09768 A36 1.57357 0.00000 0.00000 -0.00009 -0.00009 1.57348 A37 0.87203 0.00000 0.00000 -0.00002 -0.00002 0.87201 A38 1.37944 0.00001 0.00000 0.00018 0.00018 1.37962 A39 1.33027 -0.00001 0.00000 -0.00090 -0.00090 1.32938 A40 2.34805 0.00000 0.00000 -0.00012 -0.00012 2.34793 A41 0.76361 0.00000 0.00000 -0.00005 -0.00005 0.76355 A42 2.01190 0.00000 0.00000 0.00010 0.00010 2.01199 A43 2.09429 -0.00001 0.00000 -0.00005 -0.00005 2.09424 A44 1.28685 0.00000 0.00000 0.00027 0.00027 1.28711 A45 2.09421 0.00001 0.00000 0.00035 0.00035 2.09455 A46 2.05816 -0.00001 0.00000 -0.00105 -0.00105 2.05711 A47 1.72171 0.00000 0.00000 -0.00010 -0.00010 1.72161 A48 0.83720 0.00001 0.00000 0.00005 0.00005 0.83724 A49 1.57334 0.00000 0.00000 0.00014 0.00014 1.57348 A50 2.09737 0.00001 0.00000 0.00031 0.00031 2.09768 A51 0.87211 0.00000 0.00000 -0.00010 -0.00010 0.87201 A52 1.91865 0.00001 0.00000 0.00019 0.00019 1.91884 A53 2.34770 0.00001 0.00000 0.00022 0.00022 2.34793 A54 1.37942 0.00000 0.00000 0.00020 0.00020 1.37962 A55 1.33025 -0.00001 0.00000 -0.00088 -0.00088 1.32938 A56 0.76363 0.00000 0.00000 -0.00008 -0.00008 0.76355 A57 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A58 2.09427 0.00001 0.00000 0.00028 0.00028 2.09455 A59 1.72135 0.00001 0.00000 0.00026 0.00026 1.72161 A60 2.01214 -0.00001 0.00000 -0.00014 -0.00014 2.01199 A61 1.28673 0.00000 0.00000 0.00038 0.00038 1.28711 A62 2.05813 -0.00001 0.00000 -0.00103 -0.00103 2.05711 D1 2.95194 -0.00001 0.00000 -0.00068 -0.00068 2.95126 D2 0.98319 0.00000 0.00000 0.00034 0.00034 0.98353 D3 -0.60391 -0.00001 0.00000 -0.00028 -0.00028 -0.60419 D4 -0.01125 0.00000 0.00000 0.00002 0.00002 -0.01123 D5 -1.97999 0.00001 0.00000 0.00104 0.00104 -1.97895 D6 2.71609 -0.00001 0.00000 0.00042 0.00042 2.71651 D7 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D8 -2.96535 0.00001 0.00000 0.00069 0.00069 -2.96467 D9 -0.72884 0.00000 0.00000 -0.00047 -0.00047 -0.72931 D10 -1.08180 0.00000 0.00000 -0.00054 -0.00054 -1.08235 D11 2.96552 -0.00001 0.00000 -0.00085 -0.00085 2.96467 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.23652 -0.00001 0.00000 -0.00116 -0.00116 2.23536 D14 1.88355 -0.00001 0.00000 -0.00123 -0.00123 1.88232 D15 0.72906 0.00000 0.00000 0.00024 0.00024 0.72931 D16 -2.23645 0.00001 0.00000 0.00109 0.00109 -2.23536 D17 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D18 -0.35290 0.00000 0.00000 -0.00014 -0.00014 -0.35304 D19 1.08209 0.00000 0.00000 0.00025 0.00025 1.08235 D20 -1.88342 0.00001 0.00000 0.00110 0.00110 -1.88232 D21 0.35309 0.00000 0.00000 -0.00006 -0.00006 0.35304 D22 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D23 -2.79820 0.00000 0.00000 -0.00003 -0.00003 -2.79824 D24 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D25 -2.18922 0.00000 0.00000 -0.00013 -0.00013 -2.18935 D26 -1.76590 0.00000 0.00000 -0.00011 -0.00011 -1.76601 D27 1.31333 0.00000 0.00000 0.00053 0.00053 1.31386 D28 -2.17177 0.00000 0.00000 0.00068 0.00068 -2.17109 D29 1.92231 0.00000 0.00000 0.00043 0.00043 1.92275 D30 2.34564 0.00000 0.00000 0.00045 0.00045 2.34609 D31 1.94412 -0.00001 0.00000 -0.00016 -0.00016 1.94396 D32 -2.95130 0.00000 0.00000 0.00004 0.00004 -2.95126 D33 0.01203 -0.00001 0.00000 -0.00080 -0.00080 0.01123 D34 -0.98302 0.00000 0.00000 -0.00052 -0.00052 -0.98354 D35 1.98031 -0.00001 0.00000 -0.00136 -0.00136 1.97895 D36 0.60378 0.00002 0.00000 0.00041 0.00041 0.60419 D37 -2.71607 0.00001 0.00000 -0.00044 -0.00044 -2.71651 D38 2.79824 0.00000 0.00000 0.00000 0.00000 2.79824 D39 2.18925 -0.00001 0.00000 0.00010 0.00010 2.18935 D40 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D41 1.76594 0.00001 0.00000 0.00007 0.00007 1.76601 D42 -1.31347 0.00000 0.00000 -0.00039 -0.00039 -1.31386 D43 -1.92246 -0.00001 0.00000 -0.00029 -0.00029 -1.92274 D44 2.17135 0.00000 0.00000 -0.00026 -0.00026 2.17109 D45 -2.34577 0.00001 0.00000 -0.00032 -0.00032 -2.34609 D46 1.01159 0.00000 0.00000 0.00013 0.00013 1.01172 D47 -0.40630 -0.00001 0.00000 -0.00023 -0.00023 -0.40653 D48 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D49 -0.04786 0.00000 0.00000 -0.00029 -0.00029 -0.04815 D50 1.78536 0.00000 0.00000 0.00026 0.00026 1.78562 D51 -1.80140 0.00000 0.00000 0.00063 0.00063 -1.80077 D52 0.45666 -0.00001 0.00000 -0.00033 -0.00033 0.45633 D53 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D54 0.40649 0.00001 0.00000 0.00003 0.00003 0.40653 D55 0.35851 0.00000 0.00000 -0.00013 -0.00013 0.35838 D56 2.19173 0.00001 0.00000 0.00042 0.00042 2.19215 D57 -1.39503 0.00000 0.00000 0.00079 0.00079 -1.39424 D58 0.86303 0.00000 0.00000 -0.00017 -0.00017 0.86286 D59 -0.35822 0.00000 0.00000 -0.00015 -0.00015 -0.35838 D60 0.04821 0.00000 0.00000 -0.00006 -0.00006 0.04815 D61 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D62 1.83344 0.00001 0.00000 0.00033 0.00033 1.83377 D63 -1.75332 0.00000 0.00000 0.00070 0.00070 -1.75262 D64 0.50474 0.00000 0.00000 -0.00026 -0.00026 0.50448 D65 -2.19186 -0.00001 0.00000 -0.00029 -0.00029 -2.19215 D66 -1.78543 0.00000 0.00000 -0.00019 -0.00019 -1.78562 D67 -1.83341 0.00000 0.00000 -0.00036 -0.00036 -1.83377 D68 -0.00020 0.00001 0.00000 0.00019 0.00019 0.00000 D69 2.69623 0.00000 0.00000 0.00056 0.00056 2.69679 D70 -1.32889 0.00000 0.00000 -0.00039 -0.00039 -1.32929 D71 1.39554 -0.00001 0.00000 -0.00130 -0.00130 1.39424 D72 1.80197 0.00000 0.00000 -0.00120 -0.00120 1.80077 D73 1.75399 0.00000 0.00000 -0.00136 -0.00136 1.75262 D74 -2.69598 0.00000 0.00000 -0.00081 -0.00081 -2.69680 D75 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D76 2.25851 0.00000 0.00000 -0.00140 -0.00140 2.25710 D77 -0.86282 0.00000 0.00000 -0.00004 -0.00004 -0.86286 D78 -0.45639 0.00000 0.00000 0.00006 0.00006 -0.45633 D79 -0.50438 0.00000 0.00000 -0.00011 -0.00011 -0.50448 D80 1.32884 0.00001 0.00000 0.00044 0.00044 1.32929 D81 -2.25792 0.00000 0.00000 0.00081 0.00081 -2.25710 D82 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002333 0.001800 NO RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-2.017993D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RAM1\ZDO\C6H10\SCAN-USER-1\29-Oct-2012\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq\\Diels Ald er TS opt minimum3\\0,1\C,-0.2795939863,-1.2606386976,0.6986526661\C,0 .5137118444,-0.3840564466,1.414062427\C,0.5138211055,-0.3844472438,-1. 4143023271\C,-0.2796254557,-1.2607882453,-0.698756875\H,-1.0459091114, -1.8540541266,1.222722693\H,-1.0459688814,-1.8543151225,-1.2226512304\ H,0.3713390045,-0.2737524217,-2.4982661519\H,0.3713930098,-0.273851925 8,2.4980993215\C,-0.2612892431,1.45076207,-0.6913744274\H,0.5174160554 ,2.0000156767,-1.2413497073\H,-1.2001438351,1.2909580813,-1.2410965374 \C,-0.2614310836,1.450838961,0.6915981513\H,0.5172959936,2.0000201836, 1.2415952413\H,-1.2002743233,1.2906861716,1.2411975401\H,1.5069126697, -0.0831046307,1.0469896042\H,1.507013637,-0.0835632436,-1.0471203879\\ Version=EM64L-G09RevC.01\State=1-A\HF=0.1116548\RMSD=1.126e-09\RMSF=3. 417e-05\ZeroPoint=0.1416218\Thermal=0.147799\Dipole=0.0486283,0.215161 1,0.0000349\DipoleDeriv=-0.1522927,0.0406711,-0.1015407,0.1026448,-0.2 152677,0.1223842,0.0570674,-0.0262744,-0.1391203,-0.0511456,-0.0506557 ,0.0546983,-0.0368516,-0.004313,0.028934,0.0025208,-0.0097758,-0.04316 85,-0.0512017,-0.0506445,-0.0545965,-0.0367483,-0.0044923,-0.0291245,- 0.0024524,0.0095074,-0.0431643,-0.1522559,0.0407859,0.1014948,0.102568 4,-0.2150199,-0.1222814,-0.0570728,0.0263719,-0.1392046,0.1048808,0.00 1116,-0.02261,-0.0134705,0.1403082,-0.0413934,-0.0249429,-0.0424231,0. 0594837,0.1048831,0.0010957,0.0226283,-0.0134437,0.1403288,0.0413463,0 .0249492,0.0423932,0.0594705,0.0292459,-0.0145694,0.0238767,-0.0264636 ,0.060477,-0.0259885,-0.0261695,0.0124556,0.1122988,0.0292362,-0.0146, -0.023919,-0.0264601,0.0604892,0.0260148,0.0261409,-0.012434,0.1122126 ,-0.1163798,0.0681133,0.0252282,0.0144084,-0.1976558,0.1192628,0.05482 77,-0.083004,-0.0726883,0.0402128,0.0406458,-0.0513971,-0.0309014,0.10 40798,0.0039528,-0.0193567,-0.0226566,0.049285,0.0605808,-0.0707016,0. 0489193,-0.0045302,0.049974,0.0169293,0.0199674,-0.0034273,0.0465507,- 0.1163947,0.0681389,-0.0252052,0.0144604,-0.1977692,-0.1192148,-0.0548 717,0.0832374,-0.072719,0.0402374,0.0405942,0.0514208,-0.0308942,0.104 1849,-0.0039269,0.0193728,0.0226187,0.0492934,0.0606441,-0.0707148,-0. 0489514,-0.0045628,0.0500583,-0.0169556,-0.0199796,0.003377,0.0465667, 0.0848291,-0.0146695,0.0461749,-0.0048613,0.0622668,0.0151316,-0.01371 32,-0.0091762,-0.0125548,0.0848785,-0.0147336,-0.046222,-0.0048999,0.0 62281,-0.0150688,0.0137132,0.0092088,-0.0125456\Polar=40.9153727,8.226 2508,66.8924409,-0.0041037,0.0038591,74.3580351\HyperPolar=4.8455367,- 9.7445985,1.3226022,-31.592674,-0.0041036,0.0119262,0.0256449,1.716549 8,-4.1688065,-0.0082373\PG=C01 [X(C6H10)]\NImag=1\\0.47049360,0.298469 49,0.44123343,0.00551853,0.03754680,0.77347750,-0.22418272,-0.17604507 ,-0.12142314,0.56145267,-0.12520512,-0.18505346,-0.02668636,0.26091528 ,0.22046149,-0.13514222,-0.15720823,-0.19063274,0.04055022,0.18379683, 0.64840913,0.00622627,-0.00311466,0.03347168,-0.00389996,-0.00676481,- 0.00331562,0.56149378,0.03286474,0.03751372,0.13710258,-0.00674303,-0. 11734713,-0.00244885,0.26081807,0.22049552,0.02791167,0.02905712,-0.06 352648,0.00331624,0.00244336,-0.00477424,-0.04055814,-0.18388263,0.648 46094,-0.08835233,-0.01770030,-0.04743162,0.00621800,0.03286882,-0.027 90204,-0.22422796,-0.12520787,0.13518670,0.47057004,-0.01769482,-0.079 99472,-0.04539944,-0.00312561,0.03749887,-0.02906801,-0.17601494,-0.18 500213,0.15719950,0.29848357,0.44116810,0.04741430,0.04532136,-0.37743 920,-0.03344436,-0.13713628,-0.06350824,0.12143975,0.02669810,-0.19068 229,-0.00557090,-0.03745163,0.77345087,-0.16851474,-0.09850087,0.09459 153,-0.01889636,-0.02544344,0.00319678,0.00189283,-0.00472811,0.000118 15,0.00081873,-0.00385377,0.00500027,0.18677658,-0.10079561,-0.1210570 6,0.06440198,-0.02466642,-0.00928258,0.00451456,-0.00210825,0.00613708 ,-0.00058435,-0.00426093,0.00158764,0.01007367,0.13016958,0.12718000,0 .09038484,0.06838838,-0.09787735,-0.01009638,-0.00798183,0.00734747,-0 .00065379,-0.00122642,-0.00348736,0.02325692,0.01778764,-0.02924281,-0 .10152655,-0.07638430,0.12495235,0.00081766,-0.00385508,-0.00499807,0. 00189314,-0.00473128,-0.00011793,-0.01890166,-0.02544410,-0.00319043,- 0.16852621,-0.09852244,-0.09457186,-0.00038877,0.00103012,0.00013460,0 .18679441,-0.00426677,0.00158089,-0.01008532,-0.00210880,0.00614272,0. 00058315,-0.02465840,-0.00927149,-0.00451273,-0.10082444,-0.12109247,- 0.06438586,0.00103017,-0.00071512,0.00013349,0.13019437,0.12720782,-0. 02325759,-0.01779427,-0.02923641,0.00065336,0.00122579,-0.00348717,0.0 1010358,0.00798419,0.00734691,-0.09036280,-0.06837807,-0.09783965,-0.0 0013482,-0.00013352,-0.00075974,0.10149929,0.07637987,0.12490902,0.001 39569,-0.00320202,0.00141187,-0.00012830,-0.00089787,0.00016617,-0.043 80541,0.00144533,-0.03898050,0.00229289,-0.00512498,0.01859640,-0.0000 9667,0.00016200,0.00028210,-0.00078273,0.00073269,0.00057385,0.0478652 4,-0.00597162,0.00072541,-0.00031458,0.00025016,0.00176593,-0.00076864 ,0.00213657,-0.03688543,0.02453255,-0.00205867,-0.00295195,0.02662308, 0.00011046,-0.00000097,0.00072191,0.00119258,-0.00154977,0.00013169,0. 00530998,0.04015402,-0.00007971,0.00203252,-0.00062087,0.00006072,0.00 055536,-0.00009719,-0.03683990,0.03026300,-0.30758510,0.00438674,0.009 59061,-0.02461853,0.00003815,-0.00005948,-0.00022375,0.00058572,-0.000 12878,0.00009618,0.03965953,-0.03725042,0.35252833,0.00229589,-0.00512 102,-0.01859046,-0.04379548,0.00142199,0.03893870,-0.00012919,-0.00090 185,-0.00016634,0.00139905,-0.00320034,-0.00141563,-0.00078396,0.00073 224,-0.00057534,-0.00009667,0.00016191,-0.00028175,-0.00001425,0.00009 189,0.00013537,0.04785268,-0.00206768,-0.00295546,-0.02663487,0.002122 11,-0.03684914,-0.02441204,0.00025120,0.00177081,0.00076882,-0.0059734 1,0.00072117,0.00031938,0.00119205,-0.00155044,-0.00013217,0.00011068, -0.00000147,-0.00072224,0.00009175,-0.00008378,-0.00011147,0.00533288, 0.04013395,-0.00439060,-0.00958991,-0.02462788,0.03680298,-0.03014849, -0.30761532,-0.00006129,-0.00055546,-0.00009718,0.00007841,-0.00203083 ,-0.00062142,-0.00058574,0.00012778,0.00009590,-0.00003804,0.00005931, -0.00022384,-0.00013519,0.00011133,-0.00004119,-0.03961592,0.03712499, 0.35257180,0.01075201,0.00895852,0.02752390,-0.00075814,-0.03058587,-0 .00276606,-0.01223680,-0.04090502,-0.00305899,0.01416051,0.01470286,-0 .02925891,-0.00079010,0.00104163,-0.00020891,-0.00120590,0.00099401,0. 00014196,0.00012718,0.00091560,0.00082092,-0.00055267,0.00106852,-0.00 031363,0.50299633,-0.02445313,-0.03072123,-0.06531849,0.00223150,0.076 15850,0.00591461,0.00153283,0.09956525,0.00746126,-0.03277252,-0.05296 853,0.07615036,0.00198941,-0.00206557,0.00023970,0.00247230,-0.0026945 5,-0.00021260,0.00168551,-0.00388557,-0.00343611,0.00130742,-0.0024913 7,0.00062173,0.16926347,0.15645568,-0.03382388,-0.03341849,-0.08691010 ,-0.00153550,0.11768656,-0.00801489,-0.00152057,0.12810642,-0.00686168 ,-0.03813904,-0.04253270,0.08912719,0.00251952,-0.00312592,0.00054678, 0.00333797,-0.00328044,-0.00046341,0.00433613,-0.00891803,-0.00453498, 0.00105126,-0.00206769,0.00048600,0.05691157,-0.14601184,0.71016346,-0 .00123885,-0.00100105,-0.00364455,-0.00001023,0.00475060,-0.00014721,0 .00149650,0.00607791,0.00009485,-0.00164784,-0.00147469,0.00340944,0.0 0002735,-0.00017879,0.00005440,0.00016089,-0.00017297,-0.00003408,-0.0 0006963,-0.00002850,-0.00006939,0.00005780,-0.00014014,0.00006470,-0.1 7621260,-0.10194810,0.09037924,0.19792870,0.00333319,0.00303718,0.0091 6879,-0.00022852,-0.01086727,0.00010112,-0.00143041,-0.02921257,-0.001 08454,0.00436541,0.00382276,-0.00930121,-0.00026349,0.00035406,-0.0000 8395,-0.00044726,0.00038950,0.00001763,-0.00002193,-0.00039335,-0.0003 1749,-0.00011964,0.00025028,-0.00005005,-0.10598600,-0.09057064,0.0858 7861,0.11534370,0.11283973,0.00040405,0.00025498,0.00141750,0.00009550 ,-0.00177797,-0.00049079,0.00006970,-0.00264605,0.00092981,0.00067965, 0.00068809,-0.00139995,-0.00000757,0.00007759,-0.00004432,-0.00007819, 0.00005844,0.00000563,0.00000610,-0.00035840,-0.00014768,-0.00010022,0 .00014637,-0.00001966,0.09248056,0.06964930,-0.10217167,-0.11031176,-0 .07941615,0.12925946,-0.00145267,-0.00176895,-0.00373635,0.00006917,0. 00432260,-0.00006341,-0.00723311,0.01363008,0.00078234,-0.00177117,-0. 00142724,0.00409537,0.00016823,-0.00007591,0.00000767,0.00014499,-0.00 009650,0.00000521,-0.00018991,0.00018157,0.00031120,0.00005049,-0.0000 6169,-0.00001882,-0.23895329,-0.04438697,-0.12522575,-0.02370618,-0.00 845028,-0.00691242,0.27162335,0.00305069,0.00344800,0.00837171,-0.0000 0564,-0.01080353,0.00034110,0.01019583,-0.02070193,-0.00083124,0.00485 040,0.00285623,-0.00868166,-0.00017687,0.00025536,-0.00005374,-0.00026 945,0.00039080,0.00002173,0.00023578,-0.00006869,-0.00015437,-0.000122 48,0.00024070,-0.00005861,-0.04057929,-0.02923493,-0.00302258,-0.01531 325,0.00004528,-0.00414733,0.04255890,0.03909612,0.00053979,0.00022114 ,0.00139424,-0.00005916,-0.00184735,-0.00048504,0.00043660,-0.00247399 ,0.00095908,0.00065201,0.00087548,-0.00120533,-0.00001578,0.00009440,- 0.00003876,-0.00005280,0.00003777,0.00001950,0.00034244,-0.00034105,-0 .00018624,-0.00008522,0.00014200,-0.00003272,-0.11530604,-0.01588431,- 0.10245600,0.00796268,0.00192581,0.00674083,0.13455954,0.02166241,0.12 981752,0.01416402,0.01471069,0.02926004,-0.01222272,-0.04094578,0.0030 6662,-0.00076263,-0.03057838,0.00276050,0.01074920,0.00895481,-0.02752 357,-0.00120554,0.00099314,-0.00014218,-0.00079096,0.00104275,0.000208 67,-0.00055152,0.00106680,0.00031352,0.00012583,0.00091813,-0.00082171 ,-0.08531954,0.01292485,0.03406432,0.00218080,-0.00654910,0.02431384,- 0.00007924,-0.00279346,-0.02899457,0.50303856,-0.03278086,-0.05300650, -0.07616633,0.00149315,0.09968576,-0.00747965,0.00224198,0.07616097,-0 .00590210,-0.02445544,-0.03070931,0.06533855,0.00247147,-0.00269252,0. 00021318,0.00199072,-0.00206780,-0.00023940,0.00130461,-0.00248802,-0. 00062179,0.00169041,-0.00389285,0.00343737,0.01293254,-0.11468502,-0.0 8534208,-0.00595028,0.00963425,0.01715110,-0.00394942,0.01246502,-0.00 494712,0.16936511,0.15635881,0.03814484,0.04254876,0.08912229,0.001551 65,-0.12817569,-0.00686206,0.00151132,-0.11762590,-0.00800937,0.033817 47,0.03340062,-0.08690395,-0.00333660,0.00327763,-0.00046405,-0.002521 58,0.00312903,0.00054616,-0.00104768,0.00206327,0.00048612,-0.00434351 ,0.00892791,-0.00453488,-0.03396724,0.08526693,-0.42686104,0.01267695, -0.00658520,-0.03105420,-0.00444402,-0.01348022,-0.03117748,-0.0569930 4,0.14605245,0.71014332,-0.00164840,-0.00147514,-0.00341027,0.00149726 ,0.00608140,-0.00009440,-0.00000951,0.00475089,0.00014808,-0.00123941, -0.00100142,0.00364535,0.00016096,-0.00017305,0.00003415,0.00002763,-0 .00017899,-0.00005434,0.00005759,-0.00013985,-0.00006473,-0.00006940,- 0.00002876,0.00006935,0.00218491,-0.00594894,-0.01267775,-0.00011867,0 .00147138,0.00027378,0.00074853,-0.00176564,0.00010694,-0.17622605,-0. 10195180,-0.09038960,0.19792798,0.00436758,0.00382576,0.00930428,-0.00 142731,-0.02924493,0.00108267,-0.00023040,-0.01086748,-0.00010208,0.00 333404,0.00303763,-0.00917130,-0.00044733,0.00038946,-0.00001774,-0.00 026398,0.00035453,0.00008387,-0.00011925,0.00024977,0.00005001,-0.0000 2248,-0.00039308,0.00031762,-0.00655217,0.00963496,0.00658595,0.001471 31,-0.00266531,-0.00037456,-0.00075889,0.00331924,0.00084098,-0.105986 31,-0.09054843,-0.08588275,0.11534005,0.11285205,-0.00067997,-0.000688 27,-0.00140056,-0.00007044,0.00264600,0.00093204,-0.00009531,0.0017787 9,-0.00049040,-0.00040425,-0.00025518,0.00141817,0.00007819,-0.0000584 2,0.00000564,0.00000768,-0.00007768,-0.00004427,0.00010013,-0.00014632 ,-0.00001971,-0.00000605,0.00035867,-0.00014771,-0.02430994,-0.0171524 5,-0.03106115,-0.00027360,0.00037470,-0.00020614,0.00065146,-0.0003401 5,-0.00306525,-0.09249446,-0.06965495,-0.10218121,0.11032489,0.0794237 1,0.12927294,-0.00177310,-0.00142878,-0.00409806,-0.00724864,0.0136509 0,-0.00078267,0.00007001,0.00432401,0.00006349,-0.00145345,-0.00176918 ,0.00373920,0.00014500,-0.00009645,-0.00000519,0.00016836,-0.00007611, -0.00000767,0.00005035,-0.00006158,0.00001885,-0.00018997,0.00018155,- 0.00031138,-0.00008190,-0.00395332,0.00444454,0.00074889,-0.00075980,- 0.00065109,0.00013746,0.00118470,0.00008228,-0.23897822,-0.04447017,0. 12521989,-0.02369622,-0.00844887,0.00690929,0.27165782,0.00485134,0.00 285469,0.00867853,0.01021047,-0.02071260,0.00083078,-0.00000738,-0.010 79696,-0.00034192,0.00305006,0.00344555,-0.00836999,-0.00026929,0.0003 9068,-0.00002176,-0.00017710,0.00025554,0.00005367,-0.00012200,0.00024 005,0.00005862,0.00023573,-0.00006843,0.00015474,-0.00279461,0.0124579 7,0.01347789,-0.00176525,0.00331985,0.00033941,0.00118368,-0.00285089, -0.00049977,-0.04065917,-0.02924895,0.00306687,-0.01531132,0.00004132, 0.00414769,0.04262453,0.03912945,-0.00065183,-0.00087619,-0.00120538,- 0.00043592,0.00247457,0.00096142,0.00005946,0.00184713,-0.00048440,-0. 00053987,-0.00022108,0.00139446,0.00005278,-0.00003772,0.00001950,0.00 001587,-0.00009443,-0.00003872,0.00008511,-0.00014181,-0.00003276,-0.0 0034275,0.00034123,-0.00018638,0.02899720,0.00495134,-0.03117037,-0.00 010645,-0.00084163,-0.00306529,-0.00008199,0.00050010,-0.00018858,0.11 529817,0.01592060,-0.10243593,-0.00796713,-0.00192613,0.00674080,-0.13 455142,-0.02170216,0.12978745,-0.02033586,-0.01159813,0.00912161,-0.25 998491,-0.08294607,0.08408675,-0.00000379,-0.00649013,-0.00032575,0.00 135373,0.00267066,-0.00643268,0.00078448,-0.00187473,-0.00085346,-0.00 009788,0.00010205,0.00009302,-0.00006916,0.00013317,-0.00002563,-0.006 08041,-0.00313079,0.00925148,-0.00213118,0.00477771,0.00645473,0.00029 548,-0.00061837,-0.00005563,0.00021491,-0.00058832,-0.00007022,-0.0119 9270,0.01529087,-0.00942590,0.00010745,0.00036225,0.00020675,0.0002289 2,-0.00046132,0.00009817,0.29797493,-0.03071717,-0.01552999,-0.0123916 3,-0.06352784,-0.03322998,0.02361212,0.00065631,0.01167255,-0.00060916 ,-0.00298348,-0.00589664,0.01157830,-0.00372329,0.00157021,-0.00153772 ,0.00044391,-0.00050069,0.00004469,-0.00003416,-0.00006566,-0.00005919 ,-0.00145268,0.00523529,0.00041912,0.00358001,-0.00791641,-0.01058937, -0.00042318,0.00104428,0.00011612,-0.00047168,0.00103785,0.00013014,0. 01395732,-0.01704818,0.01342757,0.00075466,-0.00102970,-0.00023955,-0. 00042954,0.00050519,-0.00006344,0.08374015,0.06102092,-0.01161268,-0.0 0397686,0.01240053,0.08198307,0.01887023,-0.06998846,-0.00205167,-0.00 405239,-0.00169271,0.00068200,0.00181860,-0.00433336,0.00017346,-0.002 27758,-0.00089973,0.00016166,-0.00009385,0.00007052,0.00009873,0.00001 629,0.00011993,0.02549626,0.00596788,-0.01512492,-0.00129796,0.0027195 8,0.00304895,0.00010691,-0.00031647,-0.00000167,0.00016782,-0.00026264 ,-0.00003688,-0.00361247,0.00495984,-0.00286426,0.00016231,-0.00053093 ,0.00024863,0.00009801,-0.00013532,-0.00005880,-0.09133958,-0.02327096 ,0.08193436,0.00135229,0.00267107,0.00643195,-0.00000298,-0.00649013,0 .00032650,-0.25996956,-0.08291135,-0.08410206,-0.02034504,-0.01160376, -0.00912077,-0.00009765,0.00010170,-0.00009303,0.00078408,-0.00187468, 0.00085426,-0.00608106,-0.00312864,-0.00925153,-0.00006944,0.00013354, 0.00002556,-0.01197911,0.01527713,0.00942231,0.00010782,0.00036099,-0. 00020638,0.00022865,-0.00046151,-0.00009815,-0.00212959,0.00477628,-0. 00645207,0.00029560,-0.00061837,0.00005570,0.00021490,-0.00058799,0.00 007027,-0.00026341,0.00063114,0.00078396,0.29795507,-0.00298423,-0.005 89968,-0.01157813,0.00065557,0.01167540,0.00060835,-0.06350354,-0.0332 3271,-0.02361176,-0.03071523,-0.01552119,0.01239562,0.00044360,-0.0005 0018,-0.00004463,-0.00372371,0.00157161,0.00153696,-0.00144538,0.00523 810,-0.00041089,-0.00003394,-0.00006607,0.00005920,0.01394538,-0.01703 811,-0.01342507,0.00075293,-0.00102782,0.00023878,-0.00042926,0.000505 32,0.00006334,0.00357817,-0.00791677,0.01058747,-0.00042323,0.00104444 ,-0.00011631,-0.00047188,0.00103750,-0.00013024,0.00063083,-0.00086878 ,0.00056491,0.08372440,0.06099919,-0.00068120,-0.00181981,-0.00433615, 0.00205232,0.00405465,-0.00169391,-0.08199699,-0.01886733,-0.07000551, 0.01161210,0.00397719,0.01240353,-0.00016165,0.00009379,0.00007054,-0. 00017400,0.00227787,-0.00090036,-0.02549481,-0.00596141,-0.01512211,-0 .00009873,-0.00001628,0.00011989,0.00361142,-0.00495888,-0.00286736,-0 .00016186,0.00052995,0.00024816,-0.00009800,0.00013535,-0.00005883,0.0 0129662,-0.00272018,0.00305073,-0.00010691,0.00031655,-0.00000182,-0.0 0016797,0.00026291,-0.00003697,-0.00078359,-0.00056670,-0.00282220,0.0 9135341,0.02326198,0.08195230\\0.00001053,0.00005651,0.00000389,-0.000 03373,-0.00009831,-0.00001660,-0.00000381,-0.00014866,-0.00001888,-0.0 0000613,0.00004385,0.00000821,0.00001599,-0.00001247,-0.00000625,0.000 01780,-0.00001922,0.00001148,0.00001240,0.00001578,-0.00000434,0.00001 735,-0.00001062,-0.00000436,-0.00000052,-0.00001262,0.00004313,0.00000 722,0.00000652,-0.00001478,-0.00001269,0.00004531,0.00002621,-0.000037 16,0.00004817,-0.00000944,0.00001782,-0.00001512,0.00000147,0.00000370 ,0.00001530,-0.00003130,-0.00000919,0.00004541,-0.00000805,0.00000044, 0.00004018,0.00001961\\\@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 13:23:01 2012.