Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64788/Gau-27484.inp -scrdir=/home/scan-user-1/run/64788/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27485. 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.2847581.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; ------------------------------------------------ Optimisation TS Frozen Coordiante Methd UNFREEZE ------------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.27553 1.48756 0.67864 C -0.52659 -0.4181 1.43037 C -0.52659 -0.4181 -1.43037 C 0.27553 1.48756 -0.67864 H -0.52563 1.97641 1.25144 H 1.18442 1.24897 1.24885 H -0.52563 1.97641 -1.25144 H 1.18442 1.24897 -1.24885 H -0.39649 -0.30904 -2.51588 H -0.39649 -0.30904 2.51588 C 0.27553 -1.24653 -0.71137 H 1.06917 -1.82457 -1.21247 C 0.27553 -1.24653 0.71137 H 1.06917 -1.82457 1.21247 H -1.47826 -0.02934 -1.03921 H -1.47826 -0.02934 1.03921 The following ModRedundant input section has been read: B 1 2 D B 3 4 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R2 R(1,4) 1.3573 estimate D2E/DX2 ! ! R3 R(1,5) 1.0995 estimate D2E/DX2 ! ! R4 R(1,6) 1.0992 estimate D2E/DX2 ! ! R5 R(1,10) 2.6561 estimate D2E/DX2 ! ! R6 R(1,13) 2.7343 estimate D2E/DX2 ! ! R7 R(1,16) 2.3467 estimate D2E/DX2 ! ! R8 R(2,5) 2.4012 estimate D2E/DX2 ! ! R9 R(2,6) 2.3957 estimate D2E/DX2 ! ! R10 R(2,10) 1.0987 estimate D2E/DX2 ! ! R11 R(2,13) 1.3589 estimate D2E/DX2 ! ! R12 R(2,16) 1.0999 estimate D2E/DX2 ! ! R13 R(3,4) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R14 R(3,7) 2.4012 estimate D2E/DX2 ! ! R15 R(3,8) 2.3957 estimate D2E/DX2 ! ! R16 R(3,9) 1.0987 estimate D2E/DX2 ! ! R17 R(3,11) 1.3589 estimate D2E/DX2 ! ! R18 R(3,15) 1.0999 estimate D2E/DX2 ! ! R19 R(4,7) 1.0995 estimate D2E/DX2 ! ! R20 R(4,8) 1.0992 estimate D2E/DX2 ! ! R21 R(4,9) 2.6561 estimate D2E/DX2 ! ! R22 R(4,11) 2.7343 estimate D2E/DX2 ! ! R23 R(4,15) 2.3467 estimate D2E/DX2 ! ! R24 R(6,13) 2.7097 estimate D2E/DX2 ! ! R25 R(8,11) 2.7097 estimate D2E/DX2 ! ! R26 R(11,12) 1.1023 estimate D2E/DX2 ! ! R27 R(11,13) 1.4227 estimate D2E/DX2 ! ! R28 R(13,14) 1.1023 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9803 estimate D2E/DX2 ! ! A2 A(4,1,5) 121.3965 estimate D2E/DX2 ! ! A3 A(4,1,6) 121.2497 estimate D2E/DX2 ! ! A4 A(4,1,10) 133.7655 estimate D2E/DX2 ! ! A5 A(4,1,13) 90.6858 estimate D2E/DX2 ! ! A6 A(4,1,16) 98.8389 estimate D2E/DX2 ! ! A7 A(5,1,6) 115.3897 estimate D2E/DX2 ! ! A8 A(5,1,10) 75.8788 estimate D2E/DX2 ! ! A9 A(5,1,13) 115.9978 estimate D2E/DX2 ! ! A10 A(5,1,16) 70.2928 estimate D2E/DX2 ! ! A11 A(6,1,10) 72.7556 estimate D2E/DX2 ! ! A12 A(6,1,16) 113.4507 estimate D2E/DX2 ! ! A13 A(10,1,13) 46.7929 estimate D2E/DX2 ! ! A14 A(10,1,16) 42.8943 estimate D2E/DX2 ! ! A15 A(13,1,16) 49.5937 estimate D2E/DX2 ! ! A16 A(5,2,6) 45.5859 estimate D2E/DX2 ! ! A17 A(5,2,10) 88.5444 estimate D2E/DX2 ! ! A18 A(5,2,13) 124.6296 estimate D2E/DX2 ! ! A19 A(5,2,16) 67.752 estimate D2E/DX2 ! ! A20 A(6,2,10) 85.482 estimate D2E/DX2 ! ! A21 A(6,2,16) 110.1844 estimate D2E/DX2 ! ! A22 A(10,2,13) 120.8881 estimate D2E/DX2 ! ! A23 A(10,2,16) 114.7541 estimate D2E/DX2 ! ! A24 A(13,2,16) 122.5485 estimate D2E/DX2 ! ! A25 A(7,3,8) 45.5859 estimate D2E/DX2 ! ! A26 A(7,3,9) 88.5444 estimate D2E/DX2 ! ! A27 A(7,3,11) 124.6296 estimate D2E/DX2 ! ! A28 A(7,3,15) 67.752 estimate D2E/DX2 ! ! A29 A(8,3,9) 85.482 estimate D2E/DX2 ! ! A30 A(8,3,15) 110.1844 estimate D2E/DX2 ! ! A31 A(9,3,11) 120.8881 estimate D2E/DX2 ! ! A32 A(9,3,15) 114.7541 estimate D2E/DX2 ! ! A33 A(11,3,15) 122.5485 estimate D2E/DX2 ! ! A34 A(1,4,3) 109.9803 estimate D2E/DX2 ! ! A35 A(1,4,7) 121.3965 estimate D2E/DX2 ! ! A36 A(1,4,8) 121.2497 estimate D2E/DX2 ! ! A37 A(1,4,9) 133.7655 estimate D2E/DX2 ! ! A38 A(1,4,11) 90.6858 estimate D2E/DX2 ! ! A39 A(1,4,15) 98.8389 estimate D2E/DX2 ! ! A40 A(7,4,8) 115.3897 estimate D2E/DX2 ! ! A41 A(7,4,9) 75.8788 estimate D2E/DX2 ! ! A42 A(7,4,11) 115.9978 estimate D2E/DX2 ! ! A43 A(7,4,15) 70.2928 estimate D2E/DX2 ! ! A44 A(8,4,9) 72.7556 estimate D2E/DX2 ! ! A45 A(8,4,15) 113.4507 estimate D2E/DX2 ! ! A46 A(9,4,11) 46.7929 estimate D2E/DX2 ! ! A47 A(9,4,15) 42.8943 estimate D2E/DX2 ! ! A48 A(11,4,15) 49.5937 estimate D2E/DX2 ! ! A49 A(3,11,12) 120.2736 estimate D2E/DX2 ! ! A50 A(3,11,13) 121.9447 estimate D2E/DX2 ! ! A51 A(4,11,12) 121.991 estimate D2E/DX2 ! ! A52 A(4,11,13) 89.3142 estimate D2E/DX2 ! ! A53 A(8,11,12) 98.7001 estimate D2E/DX2 ! ! A54 A(8,11,13) 101.4407 estimate D2E/DX2 ! ! A55 A(12,11,13) 117.0385 estimate D2E/DX2 ! ! A56 A(1,13,11) 89.3142 estimate D2E/DX2 ! ! A57 A(1,13,14) 121.991 estimate D2E/DX2 ! ! A58 A(2,13,11) 121.9447 estimate D2E/DX2 ! ! A59 A(2,13,14) 120.2736 estimate D2E/DX2 ! ! A60 A(6,13,11) 101.4407 estimate D2E/DX2 ! ! A61 A(6,13,14) 98.7001 estimate D2E/DX2 ! ! A62 A(11,13,14) 117.0385 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,7) 98.5636 estimate D2E/DX2 ! ! D3 D(2,1,4,8) -98.1182 estimate D2E/DX2 ! ! D4 D(2,1,4,9) -2.3186 estimate D2E/DX2 ! ! D5 D(2,1,4,11) -22.827 estimate D2E/DX2 ! ! D6 D(2,1,4,15) 26.3155 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -98.5636 estimate D2E/DX2 ! ! D8 D(5,1,4,7) 0.0 estimate D2E/DX2 ! ! D9 D(5,1,4,8) 163.3183 estimate D2E/DX2 ! ! D10 D(5,1,4,9) -100.8821 estimate D2E/DX2 ! ! D11 D(5,1,4,11) -121.3905 estimate D2E/DX2 ! ! D12 D(5,1,4,15) -72.248 estimate D2E/DX2 ! ! D13 D(6,1,4,3) 98.1182 estimate D2E/DX2 ! ! D14 D(6,1,4,7) -163.3183 estimate D2E/DX2 ! ! D15 D(6,1,4,8) 0.0 estimate D2E/DX2 ! ! D16 D(6,1,4,9) 95.7996 estimate D2E/DX2 ! ! D17 D(6,1,4,11) 75.2912 estimate D2E/DX2 ! ! D18 D(6,1,4,15) 124.4337 estimate D2E/DX2 ! ! D19 D(10,1,4,3) 2.3186 estimate D2E/DX2 ! ! D20 D(10,1,4,7) 100.8821 estimate D2E/DX2 ! ! D21 D(10,1,4,8) -95.7996 estimate D2E/DX2 ! ! D22 D(10,1,4,9) 0.0 estimate D2E/DX2 ! ! D23 D(10,1,4,11) -20.5084 estimate D2E/DX2 ! ! D24 D(10,1,4,15) 28.6341 estimate D2E/DX2 ! ! D25 D(13,1,4,3) 22.827 estimate D2E/DX2 ! ! D26 D(13,1,4,7) 121.3905 estimate D2E/DX2 ! ! D27 D(13,1,4,8) -75.2912 estimate D2E/DX2 ! ! D28 D(13,1,4,9) 20.5084 estimate D2E/DX2 ! ! D29 D(13,1,4,11) 0.0 estimate D2E/DX2 ! ! D30 D(13,1,4,15) 49.1425 estimate D2E/DX2 ! ! D31 D(16,1,4,3) -26.3155 estimate D2E/DX2 ! ! D32 D(16,1,4,7) 72.248 estimate D2E/DX2 ! ! D33 D(16,1,4,8) -124.4337 estimate D2E/DX2 ! ! D34 D(16,1,4,9) -28.6341 estimate D2E/DX2 ! ! D35 D(16,1,4,11) -49.1425 estimate D2E/DX2 ! ! D36 D(16,1,4,15) 0.0 estimate D2E/DX2 ! ! D37 D(4,1,13,11) 0.0 estimate D2E/DX2 ! ! D38 D(4,1,13,14) 121.9076 estimate D2E/DX2 ! ! D39 D(5,1,13,11) 125.8374 estimate D2E/DX2 ! ! D40 D(5,1,13,14) -112.255 estimate D2E/DX2 ! ! D41 D(10,1,13,11) 159.6887 estimate D2E/DX2 ! ! D42 D(10,1,13,14) -78.4037 estimate D2E/DX2 ! ! D43 D(16,1,13,11) 101.047 estimate D2E/DX2 ! ! D44 D(16,1,13,14) -137.0454 estimate D2E/DX2 ! ! D45 D(13,2,6,1) 111.1854 estimate D2E/DX2 ! ! D46 D(5,2,13,11) -57.497 estimate D2E/DX2 ! ! D47 D(5,2,13,14) 112.3329 estimate D2E/DX2 ! ! D48 D(10,2,13,11) -169.6547 estimate D2E/DX2 ! ! D49 D(10,2,13,14) 0.1752 estimate D2E/DX2 ! ! D50 D(16,2,13,11) 26.4716 estimate D2E/DX2 ! ! D51 D(16,2,13,14) -163.6985 estimate D2E/DX2 ! ! D52 D(7,3,11,12) -112.3329 estimate D2E/DX2 ! ! D53 D(7,3,11,13) 57.497 estimate D2E/DX2 ! ! D54 D(9,3,11,12) -0.1752 estimate D2E/DX2 ! ! D55 D(9,3,11,13) 169.6547 estimate D2E/DX2 ! ! D56 D(15,3,11,12) 163.6985 estimate D2E/DX2 ! ! D57 D(15,3,11,13) -26.4716 estimate D2E/DX2 ! ! D58 D(11,4,8,3) 28.364 estimate D2E/DX2 ! ! D59 D(1,4,11,12) -121.9076 estimate D2E/DX2 ! ! D60 D(1,4,11,13) 0.0 estimate D2E/DX2 ! ! D61 D(7,4,11,12) 112.255 estimate D2E/DX2 ! ! D62 D(7,4,11,13) -125.8374 estimate D2E/DX2 ! ! D63 D(9,4,11,12) 78.4037 estimate D2E/DX2 ! ! D64 D(9,4,11,13) -159.6887 estimate D2E/DX2 ! ! D65 D(15,4,11,12) 137.0454 estimate D2E/DX2 ! ! D66 D(15,4,11,13) -101.047 estimate D2E/DX2 ! ! D67 D(3,11,13,1) -44.0753 estimate D2E/DX2 ! ! D68 D(3,11,13,2) 0.0 estimate D2E/DX2 ! ! D69 D(3,11,13,6) -64.0875 estimate D2E/DX2 ! ! D70 D(3,11,13,14) -170.1422 estimate D2E/DX2 ! ! D71 D(4,11,13,1) 0.0 estimate D2E/DX2 ! ! D72 D(4,11,13,2) 44.0753 estimate D2E/DX2 ! ! D73 D(4,11,13,6) -20.0122 estimate D2E/DX2 ! ! D74 D(4,11,13,14) -126.0669 estimate D2E/DX2 ! ! D75 D(8,11,13,1) 20.0122 estimate D2E/DX2 ! ! D76 D(8,11,13,2) 64.0875 estimate D2E/DX2 ! ! D77 D(8,11,13,6) 0.0 estimate D2E/DX2 ! ! D78 D(8,11,13,14) -106.0547 estimate D2E/DX2 ! ! D79 D(12,11,13,1) 126.0669 estimate D2E/DX2 ! ! D80 D(12,11,13,2) 170.1422 estimate D2E/DX2 ! ! D81 D(12,11,13,6) 106.0547 estimate D2E/DX2 ! ! D82 D(12,11,13,14) 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 0.275528 1.487560 0.678637 2 6 0 -0.526591 -0.418096 1.430372 3 6 0 -0.526591 -0.418096 -1.430372 4 6 0 0.275528 1.487560 -0.678637 5 1 0 -0.525634 1.976409 1.251437 6 1 0 1.184420 1.248968 1.248845 7 1 0 -0.525634 1.976409 -1.251437 8 1 0 1.184420 1.248968 -1.248845 9 1 0 -0.396494 -0.309044 -2.515885 10 1 0 -0.396494 -0.309044 2.515885 11 6 0 0.275528 -1.246534 -0.711365 12 1 0 1.069172 -1.824567 -1.212465 13 6 0 0.275528 -1.246534 0.711365 14 1 0 1.069172 -1.824567 1.212465 15 1 0 -1.478257 -0.029341 -1.039215 16 1 0 -1.478257 -0.029341 1.039215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200006 0.000000 3 C 2.953445 2.860744 0.000000 4 C 1.357273 2.953445 2.200006 0.000000 5 H 1.099516 2.401182 3.595241 2.146164 0.000000 6 H 1.099158 2.395749 3.589549 2.144340 1.858349 7 H 2.146164 3.595241 2.401182 1.099516 2.502875 8 H 2.144340 3.589549 2.395749 1.099158 3.115263 9 H 3.726173 3.949906 1.098706 2.656102 4.408253 10 H 2.656102 1.098706 3.949906 3.726173 2.615110 11 C 3.067145 2.432436 1.358924 2.734290 3.857696 12 H 3.895680 3.392522 2.138247 3.447467 4.802254 13 C 2.734290 1.358924 2.432436 3.067145 3.364655 14 H 3.447467 2.138247 3.392522 3.895680 4.122177 15 H 2.885787 2.675006 1.099910 2.346650 3.190237 16 H 2.346650 1.099910 2.675006 2.885787 2.230597 6 7 8 9 10 6 H 0.000000 7 H 3.115263 0.000000 8 H 2.497690 1.858349 0.000000 9 H 4.370341 2.615110 2.555793 0.000000 10 H 2.555793 4.408253 4.370341 5.031770 0.000000 11 C 3.300915 3.364655 2.709705 2.141680 3.427192 12 H 3.939283 4.122177 3.075910 2.478687 4.283174 13 C 2.709705 3.857696 3.300915 3.427192 2.141680 14 H 3.075910 4.802254 3.939283 4.283174 2.478687 15 H 3.736193 2.230597 2.961058 1.851756 3.726550 16 H 2.961058 3.190237 3.736193 3.726550 1.851756 11 12 13 14 15 11 C 0.000000 12 H 1.102313 0.000000 13 C 1.422731 2.159888 0.000000 14 H 2.159888 2.424931 1.102313 0.000000 15 H 2.159816 3.121257 2.760770 3.844775 0.000000 16 H 2.760770 3.844775 2.159816 3.121257 2.078430 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 0.275528 1.487560 0.678637 2 6 0 -0.526591 -0.418096 1.430372 3 6 0 -0.526591 -0.418096 -1.430372 4 6 0 0.275528 1.487560 -0.678637 5 1 0 -0.525634 1.976409 1.251437 6 1 0 1.184420 1.248968 1.248845 7 1 0 -0.525634 1.976409 -1.251437 8 1 0 1.184420 1.248968 -1.248845 9 1 0 -0.396494 -0.309044 -2.515885 10 1 0 -0.396494 -0.309044 2.515885 11 6 0 0.275528 -1.246534 -0.711365 12 1 0 1.069172 -1.824567 -1.212465 13 6 0 0.275528 -1.246534 0.711365 14 1 0 1.069172 -1.824567 1.212465 15 1 0 -1.478257 -0.029341 -1.039215 16 1 0 -1.478257 -0.029341 1.039215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3187873 3.7949313 2.4163083 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 141.9668541724 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) = 0.107454276734 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 4.221354 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 4.221354 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.893169 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888874 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 0.893169 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.888874 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.894313 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.894313 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.160068 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878460 13 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.160068 0.000000 0.000000 0.000000 14 H 0.000000 0.878460 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 -0.221354 2 C -0.176945 3 C -0.176945 4 C -0.221354 5 H 0.106831 6 H 0.111126 7 H 0.106831 8 H 0.111126 9 H 0.105687 10 H 0.105687 11 C -0.160068 12 H 0.121540 13 C -0.160068 14 H 0.121540 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 -0.003397 2 C 0.041925 3 C 0.041925 4 C -0.003397 11 C -0.038528 13 C -0.038528 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= 1.419668541724D+02 E-N=-2.398379732533D+02 KE=-2.139952398591D+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 0.007961566 0.018577220 -0.007451166 2 6 -0.007813542 -0.018678872 0.007348658 3 6 -0.007813542 -0.018678872 -0.007348658 4 6 0.007961566 0.018577220 0.007451166 5 1 -0.000041494 -0.000032300 -0.000013235 6 1 -0.000016478 0.000064982 0.000062873 7 1 -0.000041494 -0.000032300 0.000013235 8 1 -0.000016478 0.000064982 -0.000062873 9 1 -0.000027458 0.000096317 0.000026148 10 1 -0.000027458 0.000096317 -0.000026148 11 6 -0.000018198 -0.000023935 0.000095790 12 1 -0.000008717 0.000018363 -0.000036647 13 6 -0.000018198 -0.000023935 -0.000095790 14 1 -0.000008717 0.000018363 0.000036647 15 1 -0.000035678 -0.000021775 0.000001271 16 1 -0.000035678 -0.000021775 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.018678872 RMS 0.006218285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005768177 RMS 0.001200139 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011278 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 0.275589 1.487720 0.678450 2 6 0 -0.526708 -0.418481 1.430638 3 6 0 -0.526578 -0.418019 -1.430381 4 6 0 0.275554 1.487686 -0.678739 5 1 0 -0.525489 1.976383 1.251318 6 1 0 1.184365 1.249002 1.248643 7 1 0 -0.525613 1.976506 -1.251547 8 1 0 1.184412 1.249062 -1.248907 9 1 0 -0.396459 -0.308972 -2.515902 10 1 0 -0.396532 -0.309171 2.515918 11 6 0 0.275515 -1.246486 -0.711311 12 1 0 1.069184 -1.824492 -1.212401 13 6 0 0.275476 -1.246618 0.711504 14 1 0 1.069144 -1.824628 1.212592 15 1 0 -1.478249 -0.029252 -1.039263 16 1 0 -1.478264 -0.029532 1.039388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200698 0.000000 3 C 2.953385 2.861019 0.000000 4 C 1.357189 2.954077 2.200022 0.000000 5 H 1.099407 2.401568 3.595089 2.146070 0.000000 6 H 1.099081 2.396121 3.589353 2.144227 1.858142 7 H 2.146095 3.595842 2.401194 1.099510 2.502865 8 H 2.144206 3.590069 2.395742 1.099116 3.115106 9 H 3.726075 3.950207 1.098717 2.656078 4.408111 10 H 2.656474 1.098511 3.949941 3.726423 2.615263 11 C 3.067136 2.432509 1.358960 2.734367 3.857513 12 H 3.895621 3.392550 2.138256 3.447488 4.802035 13 C 2.734538 1.358846 2.432599 3.067441 3.364621 14 H 3.447707 2.138115 3.392666 3.895939 4.122139 15 H 2.885773 2.675320 1.099905 2.346679 3.190154 16 H 2.346983 1.099916 2.675142 2.886138 2.230781 6 7 8 9 10 6 H 0.000000 7 H 3.115162 0.000000 8 H 2.497550 1.858324 0.000000 9 H 4.370136 2.615088 2.555759 0.000000 10 H 2.555998 4.408489 4.370513 5.031820 0.000000 11 C 3.300741 3.364720 2.709772 2.141735 3.427129 12 H 3.939083 4.122195 3.075930 2.478714 4.283093 13 C 2.709744 3.857958 3.301181 3.427365 2.141567 14 H 3.076000 4.802483 3.939522 4.283325 2.478603 15 H 3.736035 2.230615 2.961048 1.851750 3.726630 16 H 2.961085 3.190629 3.736434 3.726725 1.851616 11 12 13 14 15 11 C 0.000000 12 H 1.102313 0.000000 13 C 1.422815 2.159936 0.000000 14 H 2.159977 2.424994 1.102313 0.000000 15 H 2.159838 3.121262 2.760926 3.844923 0.000000 16 H 2.760736 3.844727 2.159724 3.121162 2.078651 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 1.490165 0.681871 0.253011 2 6 0 -0.429735 1.429656 -0.520212 3 6 0 -0.422648 -1.431354 -0.520234 4 6 0 1.493272 -0.675314 0.252908 5 1 0 1.965280 1.255881 -0.555366 6 1 0 1.263954 1.251495 1.165336 7 1 0 1.971195 -1.246976 -0.555618 8 1 0 1.269796 -1.246047 1.165256 9 1 0 -0.309125 -2.516622 -0.391841 10 1 0 -0.320973 2.515184 -0.391655 11 6 0 -1.240503 -0.714217 0.294383 12 1 0 -1.805229 -1.216657 1.096711 13 6 0 -1.243929 0.708594 0.294418 14 1 0 -1.810979 1.208330 1.096796 15 1 0 -0.049283 -1.039322 -1.477678 16 1 0 -0.054374 1.039323 -1.477583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3183986 3.7944736 2.4160139 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 141.9642742176 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) = 0.107425611492 A.U. after 17 cycles Convg = 0.2476D-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 0.007969676 0.018570937 -0.007461763 2 6 -0.007842594 -0.018640891 0.007221384 3 6 -0.007780083 -0.018784343 -0.007308232 4 6 0.007962358 0.018623221 0.007447528 5 1 -0.000103489 -0.000012103 0.000020512 6 1 0.000024217 0.000038969 0.000089658 7 1 -0.000048674 -0.000035882 0.000006206 8 1 0.000004569 0.000052715 -0.000086599 9 1 -0.000023393 0.000094369 0.000036113 10 1 -0.000016420 0.000093221 0.000100243 11 6 -0.000069582 0.000025788 0.000074226 12 1 -0.000007865 0.000021462 -0.000032886 13 6 -0.000006608 -0.000034598 -0.000136457 14 1 0.000000881 0.000013764 0.000024366 15 1 -0.000032136 -0.000014290 0.000007650 16 1 -0.000030858 -0.000012338 -0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.018784343 RMS 0.006221255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005779800 RMS 0.001198639 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011239 RMS(Int)= 0.00032743 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275557 1.487683 0.678744 2 6 0 -0.526579 -0.418021 1.430386 3 6 0 -0.526706 -0.418480 -1.430651 4 6 0 0.275593 1.487718 -0.678447 5 1 0 -0.525610 1.976503 1.251551 6 1 0 1.184414 1.249059 1.248913 7 1 0 -0.525487 1.976383 -1.251314 8 1 0 1.184352 1.249010 -1.248675 9 1 0 -0.396529 -0.309170 -2.515926 10 1 0 -0.396459 -0.308975 2.515907 11 6 0 0.275474 -1.246613 -0.711497 12 1 0 1.069143 -1.824624 -1.212581 13 6 0 0.275513 -1.246486 0.711316 14 1 0 1.069181 -1.824492 1.212406 15 1 0 -1.478263 -0.029531 -1.039400 16 1 0 -1.478248 -0.029254 1.039267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200022 0.000000 3 C 2.954087 2.861036 0.000000 4 C 1.357191 2.953387 2.200701 0.000000 5 H 1.099510 2.401193 3.595852 2.146097 0.000000 6 H 1.099116 2.395743 3.590081 2.144209 1.858323 7 H 2.146071 3.595092 2.401568 1.099408 2.502865 8 H 2.144252 3.589380 2.396114 1.099084 3.115181 9 H 3.726431 3.949954 1.098507 2.656479 4.408497 10 H 2.656079 1.098717 3.950224 3.726078 2.615088 11 C 3.067433 2.432594 1.358852 2.734531 3.857949 12 H 3.895929 3.392659 2.138114 3.447699 4.802474 13 C 2.734363 1.358957 2.432524 3.067134 3.364715 14 H 3.447483 2.138253 3.392562 3.895619 4.122191 15 H 2.886146 2.675158 1.099917 2.346985 3.190639 16 H 2.346680 1.099904 2.675336 2.885776 2.230615 6 7 8 9 10 6 H 0.000000 7 H 3.115108 0.000000 8 H 2.497589 1.858125 0.000000 9 H 4.370523 2.615267 2.555980 0.000000 10 H 2.555759 4.408113 4.370167 5.031833 0.000000 11 C 3.301176 3.364617 2.709753 2.141577 3.427359 12 H 3.939514 4.122135 3.076004 2.478609 4.283317 13 C 2.709770 3.857512 3.300766 3.427141 2.141733 14 H 3.075927 4.802035 3.939112 4.283103 2.478711 15 H 3.736445 2.230780 2.961078 1.851614 3.726741 16 H 2.961048 3.190156 3.736052 3.726643 1.851750 11 12 13 14 15 11 C 0.000000 12 H 1.102313 0.000000 13 C 1.422813 2.159971 0.000000 14 H 2.159935 2.424988 1.102313 0.000000 15 H 2.159723 3.121158 2.760746 3.844736 0.000000 16 H 2.760920 3.844916 2.159834 3.121259 2.078668 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 1.493251 0.675360 0.252907 2 6 0 -0.422691 1.431345 -0.520235 3 6 0 -0.429695 -1.429682 -0.520208 4 6 0 1.490183 -0.681828 0.253012 5 1 0 1.971156 1.247035 -0.555621 6 1 0 1.269761 1.246089 1.165253 7 1 0 1.965314 -1.255824 -0.555367 8 1 0 1.264000 -1.251493 1.165321 9 1 0 -0.320902 -2.515203 -0.391650 10 1 0 -0.309200 2.516616 -0.391842 11 6 0 -1.243904 -0.708623 0.294419 12 1 0 -1.810939 -1.208370 1.096800 13 6 0 -1.240522 0.714186 0.294382 14 1 0 -1.805262 1.216611 1.096711 15 1 0 -0.054347 -1.039339 -1.477582 16 1 0 -0.049316 1.039323 -1.477679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3183724 3.7944855 2.4160089 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 141.9642077327 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) = 0.107425504622 A.U. after 10 cycles Convg = 0.7579D-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 0.007963694 0.018622806 -0.007451583 2 6 -0.007782104 -0.018782023 0.007310144 3 6 -0.007840096 -0.018644372 -0.007210764 4 6 0.007968407 0.018571955 0.007460940 5 1 -0.000048491 -0.000035994 -0.000006823 6 1 0.000004844 0.000052584 0.000086420 7 1 -0.000104154 -0.000012106 -0.000019263 8 1 0.000024214 0.000038569 -0.000085356 9 1 -0.000015356 0.000092742 -0.000102195 10 1 -0.000023502 0.000094512 -0.000035756 11 6 -0.000009115 -0.000031944 0.000128501 12 1 0.000001192 0.000013533 -0.000024640 13 6 -0.000068782 0.000024910 -0.000075870 14 1 -0.000007681 0.000021265 0.000032676 15 1 -0.000030450 -0.000012415 0.000001408 16 1 -0.000032621 -0.000014023 -0.000007839 ------------------------------------------------------------------- Cartesian Forces: Max 0.018782023 RMS 0.006221218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005758350 RMS 0.001198622 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 --- -0.00774 0.01252 0.02174 0.02643 0.02704 Eigenvalues --- 0.03028 0.03161 0.03813 0.03958 0.04667 Eigenvalues --- 0.04752 0.04942 0.05443 0.05646 0.05673 Eigenvalues --- 0.05983 0.06468 0.06581 0.07655 0.08663 Eigenvalues --- 0.09219 0.10777 0.11735 0.12519 0.13153 Eigenvalues --- 0.13382 0.13593 0.15917 0.25359 0.25620 Eigenvalues --- 0.27992 0.28223 0.28568 0.28980 0.29466 Eigenvalues --- 0.30097 0.33428 0.33430 0.36775 0.38336 Eigenvalues --- 0.41177 0.50202 Eigenvectors required to have negative eigenvalues: R1 R13 R5 R21 R8 1 0.34841 0.34328 0.24257 0.23890 0.20676 R14 R9 D50 R15 D57 1 0.20377 0.18242 -0.17475 0.17461 0.17416 RFO step: Lambda0=1.149084297D-02 Lambda=-3.65674396D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.01164419 RMS(Int)= 0.00034125 Iteration 2 RMS(Cart)= 0.00021976 RMS(Int)= 0.00021919 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15741 0.00575 0.00000 -0.12559 -0.12574 4.03167 R2 2.56487 -0.00146 0.00000 0.01541 0.01535 2.58023 R3 2.07778 -0.00093 0.00000 -0.00078 -0.00081 2.07698 R4 2.07711 -0.00096 0.00000 -0.00330 -0.00331 2.07380 R5 5.01931 0.00278 0.00000 -0.09506 -0.09504 4.92427 R6 5.16706 0.00259 0.00000 -0.05511 -0.05500 5.11206 R7 4.43453 0.00297 0.00000 -0.04460 -0.04480 4.38973 R8 4.53758 0.00322 0.00000 -0.07239 -0.07232 4.46525 R9 4.52731 0.00296 0.00000 -0.06129 -0.06133 4.46598 R10 2.07625 -0.00150 0.00000 -0.00026 -0.00028 2.07597 R11 2.56799 -0.00038 0.00000 0.01941 0.01952 2.58752 R12 2.07853 0.00001 0.00000 -0.00052 -0.00033 2.07820 R13 4.15741 0.00577 0.00000 -0.12016 -0.12032 4.03709 R14 4.53758 0.00323 0.00000 -0.06924 -0.06919 4.46838 R15 4.52731 0.00290 0.00000 -0.05610 -0.05612 4.47119 R16 2.07625 -0.00153 0.00000 -0.00010 -0.00010 2.07615 R17 2.56799 -0.00030 0.00000 0.02013 0.02017 2.58817 R18 2.07853 0.00002 0.00000 -0.00052 -0.00034 2.07819 R19 2.07778 -0.00092 0.00000 -0.00088 -0.00090 2.07689 R20 2.07711 -0.00094 0.00000 -0.00316 -0.00317 2.07394 R21 5.01931 0.00282 0.00000 -0.09047 -0.09047 4.92884 R22 5.16706 0.00257 0.00000 -0.05298 -0.05287 5.11419 R23 4.43453 0.00299 0.00000 -0.04137 -0.04158 4.39295 R24 5.12060 0.00088 0.00000 0.00007 0.00011 5.12071 R25 5.12060 0.00097 0.00000 0.00053 0.00057 5.12117 R26 2.08307 0.00000 0.00000 -0.00040 -0.00040 2.08267 R27 2.68857 0.00132 0.00000 -0.00861 -0.00854 2.68003 R28 2.08307 0.00000 0.00000 -0.00036 -0.00036 2.08271 A1 1.91952 0.00025 0.00000 0.00489 0.00485 1.92437 A2 2.11877 0.00058 0.00000 -0.01240 -0.01266 2.10611 A3 2.11621 0.00008 0.00000 -0.00563 -0.00610 2.11011 A4 2.33465 -0.00022 0.00000 0.01186 0.01191 2.34656 A5 1.58277 0.00027 0.00000 -0.00222 -0.00223 1.58053 A6 1.72506 0.00046 0.00000 0.00351 0.00363 1.72869 A7 2.01393 -0.00029 0.00000 0.00377 0.00292 2.01685 A8 1.32434 -0.00067 0.00000 0.01991 0.02002 1.34435 A9 2.02454 -0.00108 0.00000 0.02915 0.02925 2.05379 A10 1.22684 -0.00041 0.00000 0.01135 0.01142 1.23826 A11 1.26982 -0.00054 0.00000 0.01805 0.01811 1.28794 A12 1.98009 -0.00131 0.00000 0.03286 0.03282 2.01291 A13 0.81669 -0.00055 0.00000 0.01306 0.01308 0.82977 A14 0.74865 -0.00075 0.00000 0.01159 0.01150 0.76014 A15 0.86557 -0.00067 0.00000 0.01436 0.01431 0.87989 A16 0.79562 -0.00103 0.00000 0.01257 0.01254 0.80816 A17 1.54539 -0.00069 0.00000 0.01029 0.01039 1.55578 A18 2.17520 -0.00168 0.00000 0.02891 0.02892 2.20411 A19 1.18250 -0.00059 0.00000 0.02328 0.02321 1.20571 A20 1.49194 -0.00043 0.00000 0.00289 0.00296 1.49490 A21 1.92308 -0.00167 0.00000 0.04004 0.03999 1.96307 A22 2.10989 0.00100 0.00000 -0.01290 -0.01344 2.09645 A23 2.00284 0.00006 0.00000 -0.00617 -0.00708 1.99576 A24 2.13887 -0.00025 0.00000 0.00135 0.00028 2.13916 A25 0.79562 -0.00106 0.00000 0.01213 0.01210 0.80772 A26 1.54539 -0.00067 0.00000 0.01007 0.01016 1.55555 A27 2.17520 -0.00173 0.00000 0.02705 0.02708 2.20227 A28 1.18250 -0.00060 0.00000 0.02289 0.02283 1.20532 A29 1.49194 -0.00047 0.00000 0.00361 0.00369 1.49564 A30 1.92308 -0.00168 0.00000 0.03886 0.03881 1.96189 A31 2.10989 0.00107 0.00000 -0.01243 -0.01295 2.09695 A32 2.00284 0.00006 0.00000 -0.00612 -0.00698 1.99586 A33 2.13887 -0.00031 0.00000 0.00158 0.00058 2.13946 A34 1.91952 0.00027 0.00000 0.00477 0.00473 1.92425 A35 2.11877 0.00057 0.00000 -0.01199 -0.01224 2.10653 A36 2.11621 0.00024 0.00000 -0.00693 -0.00745 2.10876 A37 2.33465 -0.00022 0.00000 0.01141 0.01146 2.34610 A38 1.58277 0.00026 0.00000 -0.00218 -0.00219 1.58058 A39 1.72506 0.00047 0.00000 0.00347 0.00359 1.72865 A40 2.01393 -0.00043 0.00000 0.00498 0.00421 2.01814 A41 1.32434 -0.00067 0.00000 0.01909 0.01919 1.34353 A42 2.02454 -0.00107 0.00000 0.02836 0.02845 2.05300 A43 1.22684 -0.00042 0.00000 0.01094 0.01101 1.23785 A44 1.26982 -0.00063 0.00000 0.01899 0.01909 1.28892 A45 1.98009 -0.00138 0.00000 0.03278 0.03279 2.01287 A46 0.81669 -0.00053 0.00000 0.01278 0.01280 0.82949 A47 0.74865 -0.00076 0.00000 0.01093 0.01085 0.75949 A48 0.86557 -0.00066 0.00000 0.01409 0.01404 0.87961 A49 2.09917 -0.00067 0.00000 -0.00347 -0.00329 2.09588 A50 2.12834 0.00085 0.00000 -0.00999 -0.01030 2.11803 A51 2.12914 -0.00032 0.00000 0.00547 0.00518 2.13433 A52 1.55883 -0.00025 0.00000 0.00139 0.00140 1.56022 A53 1.72264 0.00001 0.00000 0.00376 0.00372 1.72636 A54 1.77047 -0.00031 0.00000 -0.00131 -0.00152 1.76895 A55 2.04271 -0.00009 0.00000 0.01062 0.01061 2.05331 A56 1.55883 -0.00028 0.00000 0.00301 0.00303 1.56185 A57 2.12914 -0.00031 0.00000 0.00506 0.00475 2.13389 A58 2.12834 0.00077 0.00000 -0.00979 -0.01007 2.11826 A59 2.09917 -0.00063 0.00000 -0.00399 -0.00382 2.09536 A60 1.77047 -0.00040 0.00000 0.00096 0.00079 1.77126 A61 1.72264 0.00003 0.00000 0.00327 0.00320 1.72585 A62 2.04271 -0.00006 0.00000 0.01095 0.01092 2.05363 D1 0.00000 0.00000 0.00000 0.00041 0.00041 0.00041 D2 1.72026 -0.00057 0.00000 0.02327 0.02313 1.74339 D3 -1.71249 0.00093 0.00000 -0.03389 -0.03390 -1.74638 D4 -0.04047 0.00006 0.00000 -0.00340 -0.00353 -0.04400 D5 -0.39841 0.00035 0.00000 -0.00551 -0.00553 -0.40394 D6 0.45929 -0.00033 0.00000 0.00800 0.00791 0.46721 D7 -1.72026 0.00057 0.00000 -0.02342 -0.02329 -1.74355 D8 0.00000 0.00000 0.00000 -0.00056 -0.00056 -0.00056 D9 2.85044 0.00150 0.00000 -0.05772 -0.05759 2.79285 D10 -1.76073 0.00062 0.00000 -0.02723 -0.02722 -1.78795 D11 -2.11866 0.00092 0.00000 -0.02934 -0.02922 -2.14789 D12 -1.26097 0.00024 0.00000 -0.01583 -0.01578 -1.27675 D13 1.71249 -0.00096 0.00000 0.03518 0.03521 1.74769 D14 -2.85044 -0.00153 0.00000 0.05803 0.05793 -2.79251 D15 0.00000 -0.00003 0.00000 0.00088 0.00090 0.00090 D16 1.67202 -0.00090 0.00000 0.03137 0.03127 1.70329 D17 1.31408 -0.00061 0.00000 0.02925 0.02927 1.34335 D18 2.17178 -0.00129 0.00000 0.04277 0.04271 2.21449 D19 0.04047 -0.00005 0.00000 0.00449 0.00461 0.04508 D20 1.76073 -0.00062 0.00000 0.02734 0.02734 1.78806 D21 -1.67202 0.00088 0.00000 -0.02981 -0.02969 -1.70171 D22 0.00000 0.00000 0.00000 0.00068 0.00067 0.00067 D23 -0.35794 0.00030 0.00000 -0.00144 -0.00133 -0.35926 D24 0.49976 -0.00038 0.00000 0.01208 0.01212 0.51188 D25 0.39841 -0.00035 0.00000 0.00614 0.00616 0.40456 D26 2.11866 -0.00092 0.00000 0.02900 0.02888 2.14755 D27 -1.31408 0.00059 0.00000 -0.02816 -0.02815 -1.34223 D28 0.35794 -0.00029 0.00000 0.00233 0.00222 0.36016 D29 0.00000 0.00000 0.00000 0.00022 0.00022 0.00022 D30 0.85770 -0.00068 0.00000 0.01374 0.01366 0.87136 D31 -0.45929 0.00033 0.00000 -0.00764 -0.00756 -0.46685 D32 1.26097 -0.00023 0.00000 0.01522 0.01517 1.27613 D33 -2.17178 0.00127 0.00000 -0.04194 -0.04186 -2.21364 D34 -0.49976 0.00039 0.00000 -0.01145 -0.01150 -0.51126 D35 -0.85770 0.00069 0.00000 -0.01356 -0.01350 -0.87119 D36 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D37 0.00000 0.00000 0.00000 -0.00042 -0.00042 -0.00042 D38 2.12769 -0.00039 0.00000 0.01722 0.01721 2.14490 D39 2.19628 0.00045 0.00000 -0.00561 -0.00578 2.19050 D40 -1.95922 0.00005 0.00000 0.01203 0.01186 -1.94736 D41 2.78709 0.00002 0.00000 0.00668 0.00674 2.79383 D42 -1.36840 -0.00038 0.00000 0.02432 0.02437 -1.34403 D43 1.76360 0.00047 0.00000 0.00392 0.00404 1.76765 D44 -2.39189 0.00008 0.00000 0.02157 0.02167 -2.37022 D45 1.94055 -0.00060 0.00000 0.00193 0.00221 1.94276 D46 -1.00351 -0.00022 0.00000 0.02234 0.02220 -0.98131 D47 1.96058 0.00035 0.00000 0.00426 0.00435 1.96493 D48 -2.96103 0.00140 0.00000 -0.00742 -0.00737 -2.96841 D49 0.00306 0.00197 0.00000 -0.02551 -0.02523 -0.02217 D50 0.46202 -0.00213 0.00000 0.07087 0.07078 0.53280 D51 -2.85708 -0.00155 0.00000 0.05279 0.05293 -2.80415 D52 -1.96058 -0.00041 0.00000 -0.00456 -0.00461 -1.96519 D53 1.00351 0.00017 0.00000 -0.02277 -0.02260 0.98091 D54 -0.00306 -0.00198 0.00000 0.02362 0.02336 0.02030 D55 2.96103 -0.00140 0.00000 0.00541 0.00537 2.96640 D56 2.85708 0.00157 0.00000 -0.05163 -0.05178 2.80530 D57 -0.46202 0.00215 0.00000 -0.06984 -0.06977 -0.53178 D58 0.49505 -0.00010 0.00000 0.00649 0.00656 0.50161 D59 -2.12769 0.00041 0.00000 -0.01662 -0.01662 -2.14430 D60 0.00000 0.00000 0.00000 -0.00042 -0.00042 -0.00042 D61 1.95922 -0.00002 0.00000 -0.01165 -0.01148 1.94774 D62 -2.19628 -0.00043 0.00000 0.00455 0.00472 -2.19156 D63 1.36840 0.00038 0.00000 -0.02302 -0.02308 1.34532 D64 -2.78709 -0.00004 0.00000 -0.00682 -0.00688 -2.79397 D65 2.39189 -0.00010 0.00000 -0.02093 -0.02103 2.37086 D66 -1.76360 -0.00051 0.00000 -0.00473 -0.00483 -1.76844 D67 -0.76926 -0.00106 0.00000 0.03025 0.02997 -0.73929 D68 0.00000 0.00000 0.00000 -0.00040 -0.00040 -0.00040 D69 -1.11854 -0.00073 0.00000 0.02683 0.02662 -1.09191 D70 -2.96954 -0.00050 0.00000 0.01850 0.01840 -2.95114 D71 0.00000 0.00000 0.00000 0.00021 0.00021 0.00021 D72 0.76926 0.00106 0.00000 -0.03043 -0.03016 0.73910 D73 -0.34928 0.00034 0.00000 -0.00320 -0.00314 -0.35241 D74 -2.20028 0.00056 0.00000 -0.01154 -0.01136 -2.21164 D75 0.34928 -0.00036 0.00000 0.00386 0.00380 0.35308 D76 1.11854 0.00070 0.00000 -0.02678 -0.02657 1.09197 D77 0.00000 -0.00002 0.00000 0.00045 0.00046 0.00046 D78 -1.85100 0.00020 0.00000 -0.00789 -0.00776 -1.85877 D79 2.20028 -0.00056 0.00000 0.01131 0.01112 2.21141 D80 2.96954 0.00050 0.00000 -0.01933 -0.01925 2.95029 D81 1.85100 -0.00022 0.00000 0.00790 0.00778 1.85878 D82 0.00000 0.00000 0.00000 -0.00044 -0.00044 -0.00044 Item Value Threshold Converged? Maximum Force 0.005768 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.059331 0.001800 NO RMS Displacement 0.011655 0.001200 NO Predicted change in Energy= 4.803681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263996 1.456163 0.683119 2 6 0 -0.513455 -0.388406 1.421243 3 6 0 -0.514803 -0.389938 -1.422341 4 6 0 0.264228 1.456504 -0.682278 5 1 0 -0.530946 1.967765 1.243769 6 1 0 1.182356 1.248345 1.246793 7 1 0 -0.530576 1.967790 -1.243317 8 1 0 1.183397 1.247956 -1.244508 9 1 0 -0.382726 -0.289785 -2.508417 10 1 0 -0.381515 -0.289077 2.507316 11 6 0 0.277954 -1.249639 -0.709422 12 1 0 1.063612 -1.829276 -1.220684 13 6 0 0.278300 -1.248865 0.708787 14 1 0 1.063837 -1.828209 1.220616 15 1 0 -1.484586 -0.030643 -1.048389 16 1 0 -1.483727 -0.029977 1.047714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.133470 0.000000 3 C 2.906472 2.843584 0.000000 4 C 1.365397 2.904012 2.136335 0.000000 5 H 1.099089 2.362910 3.559095 2.145541 0.000000 6 H 1.097407 2.363295 3.562105 2.146533 1.858219 7 H 2.145754 3.556941 2.364567 1.099041 2.487086 8 H 2.145784 3.558541 2.366053 1.097481 3.106222 9 H 3.694927 3.933070 1.098652 2.608229 4.381484 10 H 2.605810 1.098558 3.933210 3.692905 2.590794 11 C 3.043145 2.430593 1.369600 2.706314 3.849800 12 H 3.880459 3.397502 2.145636 3.424215 4.799339 13 C 2.705188 1.369255 2.430735 3.042085 3.359730 14 H 3.422828 2.145026 3.397933 3.879397 4.117437 15 H 2.875109 2.677718 1.099732 2.324650 3.187013 16 H 2.322946 1.099737 2.677602 2.873647 2.221981 6 7 8 9 10 6 H 0.000000 7 H 3.106828 0.000000 8 H 2.491300 1.858995 0.000000 9 H 4.349359 2.592101 2.532757 0.000000 10 H 2.529482 4.379830 4.345987 5.015733 0.000000 11 C 3.299188 3.360151 2.710005 2.143409 3.421254 12 H 3.946427 4.118210 3.079655 2.473900 4.284692 13 C 2.709764 3.848618 3.296768 3.421577 2.142721 14 H 3.078947 4.798200 3.943846 4.285438 2.472563 15 H 3.743829 2.223031 2.965031 1.847412 3.731835 16 H 2.963399 3.185654 3.741783 3.731725 1.847279 11 12 13 14 15 11 C 0.000000 12 H 1.102100 0.000000 13 C 1.418209 2.162510 0.000000 14 H 2.162730 2.441300 1.102125 0.000000 15 H 2.169654 3.123792 2.771191 3.856694 0.000000 16 H 2.771033 3.856428 2.169169 3.123078 2.096104 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 1.464611 0.668981 0.258903 2 6 0 -0.374727 1.424840 -0.513888 3 6 0 -0.404210 -1.418592 -0.513838 4 6 0 1.451533 -0.696354 0.259803 5 1 0 1.979529 1.224206 -0.537703 6 1 0 1.264846 1.235095 1.177549 7 1 0 1.955112 -1.262759 -0.536114 8 1 0 1.239976 -1.256080 1.179811 9 1 0 -0.314377 -2.505538 -0.381502 10 1 0 -0.264370 2.509945 -0.382751 11 6 0 -1.254699 -0.696890 0.280906 12 1 0 -1.837189 -1.202065 1.068388 13 6 0 -1.239985 0.721243 0.280554 14 1 0 -1.812128 1.239106 1.067414 15 1 0 -0.043902 -1.048639 -1.484779 16 1 0 -0.022633 1.047356 -1.484948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3534891 3.8855935 2.4557335 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 142.3763934486 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) = 0.111953529506 A.U. after 13 cycles Convg = 0.4386D-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 0.004551087 0.011302479 0.000559301 2 6 -0.005752861 -0.013217471 0.005076123 3 6 -0.005280208 -0.013267245 -0.004811190 4 6 0.004687212 0.011100273 -0.000521196 5 1 0.000031383 0.001850854 0.000526605 6 1 0.001934869 0.001203931 0.000651816 7 1 0.000078560 0.001797388 -0.000533247 8 1 0.001783045 0.001189280 -0.000747728 9 1 0.000355572 0.000572788 -0.000464114 10 1 0.000366688 0.000645825 0.000574152 11 6 0.000180264 0.000363336 0.008920000 12 1 -0.000643379 -0.000252563 0.000244350 13 6 0.000482752 -0.000027471 -0.009179348 14 1 -0.000612826 -0.000273746 -0.000299312 15 1 -0.001046996 -0.001499022 0.000714169 16 1 -0.001115163 -0.001488637 -0.000710381 ------------------------------------------------------------------- Cartesian Forces: Max 0.013267245 RMS 0.004442944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006343197 RMS 0.001055571 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 --- -0.01692 0.01254 0.02151 0.02634 0.02699 Eigenvalues --- 0.02942 0.03114 0.03804 0.03951 0.04690 Eigenvalues --- 0.04812 0.04925 0.05470 0.05742 0.05765 Eigenvalues --- 0.06004 0.06516 0.06538 0.07686 0.08705 Eigenvalues --- 0.09223 0.10739 0.11696 0.12522 0.13112 Eigenvalues --- 0.13341 0.13539 0.16015 0.25081 0.25323 Eigenvalues --- 0.27752 0.28019 0.28354 0.28763 0.29133 Eigenvalues --- 0.29783 0.33428 0.33430 0.36737 0.38061 Eigenvalues --- 0.40902 0.50185 Eigenvectors required to have negative eigenvalues: R1 R13 R5 R21 D57 1 0.34039 0.33908 0.24954 0.24810 0.18324 D50 R8 R14 D14 D9 1 -0.18268 0.18057 0.18002 -0.15857 0.15833 RFO step: Lambda0=3.419190761D-03 Lambda=-9.10290491D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.01319069 RMS(Int)= 0.00052222 Iteration 2 RMS(Cart)= 0.00032992 RMS(Int)= 0.00033631 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00033631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03167 0.00337 0.00000 -0.11688 -0.11714 3.91454 R2 2.58023 0.00354 0.00000 0.03541 0.03526 2.61549 R3 2.07698 0.00015 0.00000 0.00472 0.00484 2.08182 R4 2.07380 0.00001 0.00000 0.00313 0.00328 2.07708 R5 4.92427 0.00144 0.00000 -0.10174 -0.10183 4.82244 R6 5.11206 0.00149 0.00000 -0.04845 -0.04841 5.06365 R7 4.38973 0.00275 0.00000 -0.01098 -0.01114 4.37859 R8 4.46525 0.00282 0.00000 -0.04758 -0.04763 4.41763 R9 4.46598 0.00276 0.00000 -0.02559 -0.02555 4.44043 R10 2.07597 -0.00011 0.00000 0.00299 0.00304 2.07902 R11 2.58752 0.00026 0.00000 0.01961 0.01974 2.60726 R12 2.07820 0.00027 0.00000 0.00218 0.00268 2.08088 R13 4.03709 0.00338 0.00000 -0.11771 -0.11798 3.91910 R14 4.46838 0.00285 0.00000 -0.04834 -0.04838 4.42001 R15 4.47119 0.00258 0.00000 -0.02533 -0.02524 4.44595 R16 2.07615 -0.00023 0.00000 0.00258 0.00268 2.07883 R17 2.58817 -0.00007 0.00000 0.01796 0.01801 2.60618 R18 2.07819 0.00030 0.00000 0.00194 0.00243 2.08063 R19 2.07689 0.00009 0.00000 0.00437 0.00448 2.08137 R20 2.07394 0.00002 0.00000 0.00299 0.00313 2.07706 R21 4.92884 0.00144 0.00000 -0.10164 -0.10178 4.82706 R22 5.11419 0.00136 0.00000 -0.04879 -0.04874 5.06545 R23 4.39295 0.00272 0.00000 -0.01148 -0.01167 4.38128 R24 5.12071 0.00165 0.00000 0.04023 0.04029 5.16100 R25 5.12117 0.00169 0.00000 0.04041 0.04036 5.16153 R26 2.08267 -0.00044 0.00000 -0.00307 -0.00307 2.07960 R27 2.68003 -0.00634 0.00000 -0.04739 -0.04724 2.63279 R28 2.08271 -0.00043 0.00000 -0.00289 -0.00289 2.07983 A1 1.92437 -0.00070 0.00000 0.00036 0.00020 1.92457 A2 2.10611 0.00082 0.00000 -0.01287 -0.01327 2.09284 A3 2.11011 -0.00033 0.00000 -0.00824 -0.00905 2.10106 A4 2.34656 -0.00076 0.00000 0.00967 0.00972 2.35627 A5 1.58053 -0.00099 0.00000 -0.00810 -0.00815 1.57238 A6 1.72869 -0.00047 0.00000 0.00100 0.00128 1.72998 A7 2.01685 -0.00018 0.00000 -0.00193 -0.00349 2.01335 A8 1.34435 -0.00026 0.00000 0.02715 0.02730 1.37165 A9 2.05379 -0.00018 0.00000 0.03609 0.03617 2.08997 A10 1.23826 0.00029 0.00000 0.02124 0.02136 1.25963 A11 1.28794 0.00002 0.00000 0.02678 0.02695 1.31489 A12 2.01291 -0.00033 0.00000 0.04286 0.04272 2.05563 A13 0.82977 0.00010 0.00000 0.01473 0.01482 0.84459 A14 0.76014 -0.00023 0.00000 0.01205 0.01180 0.77195 A15 0.87989 -0.00051 0.00000 0.00955 0.00937 0.88926 A16 0.80816 -0.00055 0.00000 0.00810 0.00779 0.81595 A17 1.55578 -0.00090 0.00000 0.00287 0.00303 1.55881 A18 2.20411 -0.00110 0.00000 0.02670 0.02659 2.23070 A19 1.20571 0.00025 0.00000 0.03708 0.03717 1.24288 A20 1.49490 -0.00057 0.00000 -0.00781 -0.00763 1.48727 A21 1.96307 -0.00043 0.00000 0.05054 0.05040 2.01347 A22 2.09645 0.00130 0.00000 -0.00950 -0.00998 2.08648 A23 1.99576 0.00022 0.00000 -0.00558 -0.00664 1.98912 A24 2.13916 -0.00093 0.00000 -0.00874 -0.00998 2.12918 A25 0.80772 -0.00061 0.00000 0.00809 0.00780 0.81552 A26 1.55555 -0.00085 0.00000 0.00331 0.00345 1.55900 A27 2.20227 -0.00109 0.00000 0.02743 0.02739 2.22966 A28 1.20532 0.00023 0.00000 0.03744 0.03753 1.24286 A29 1.49564 -0.00064 0.00000 -0.00694 -0.00672 1.48891 A30 1.96189 -0.00047 0.00000 0.05073 0.05059 2.01249 A31 2.09695 0.00132 0.00000 -0.01010 -0.01068 2.08627 A32 1.99586 0.00021 0.00000 -0.00546 -0.00656 1.98929 A33 2.13946 -0.00096 0.00000 -0.00856 -0.00979 2.12967 A34 1.92425 -0.00069 0.00000 -0.00017 -0.00036 1.92388 A35 2.10653 0.00075 0.00000 -0.01327 -0.01364 2.09289 A36 2.10876 -0.00001 0.00000 -0.00799 -0.00896 2.09980 A37 2.34610 -0.00079 0.00000 0.00900 0.00903 2.35513 A38 1.58058 -0.00094 0.00000 -0.00791 -0.00795 1.57263 A39 1.72865 -0.00049 0.00000 0.00007 0.00033 1.72899 A40 2.01814 -0.00043 0.00000 -0.00172 -0.00315 2.01498 A41 1.34353 -0.00022 0.00000 0.02713 0.02730 1.37083 A42 2.05300 -0.00022 0.00000 0.03582 0.03590 2.08890 A43 1.23785 0.00030 0.00000 0.02150 0.02164 1.25949 A44 1.28892 -0.00014 0.00000 0.02762 0.02788 1.31680 A45 2.01287 -0.00045 0.00000 0.04355 0.04348 2.05636 A46 0.82949 0.00003 0.00000 0.01420 0.01425 0.84374 A47 0.75949 -0.00025 0.00000 0.01196 0.01172 0.77121 A48 0.87961 -0.00057 0.00000 0.00927 0.00907 0.88868 A49 2.09588 -0.00072 0.00000 -0.00730 -0.00684 2.08904 A50 2.11803 0.00160 0.00000 -0.00400 -0.00444 2.11360 A51 2.13433 -0.00038 0.00000 0.00819 0.00776 2.14208 A52 1.56022 0.00099 0.00000 0.00803 0.00806 1.56828 A53 1.72636 -0.00027 0.00000 0.00760 0.00771 1.73407 A54 1.76895 0.00092 0.00000 0.00395 0.00354 1.77250 A55 2.05331 -0.00072 0.00000 0.00976 0.00971 2.06303 A56 1.56185 0.00095 0.00000 0.00798 0.00804 1.56989 A57 2.13389 -0.00036 0.00000 0.00827 0.00785 2.14174 A58 2.11826 0.00151 0.00000 -0.00380 -0.00416 2.11411 A59 2.09536 -0.00066 0.00000 -0.00703 -0.00661 2.08874 A60 1.77126 0.00080 0.00000 0.00423 0.00390 1.77516 A61 1.72585 -0.00024 0.00000 0.00765 0.00774 1.73359 A62 2.05363 -0.00069 0.00000 0.00932 0.00924 2.06287 D1 0.00041 -0.00002 0.00000 0.00039 0.00038 0.00079 D2 1.74339 -0.00024 0.00000 0.03016 0.02991 1.77330 D3 -1.74638 0.00072 0.00000 -0.04796 -0.04799 -1.79437 D4 -0.04400 -0.00009 0.00000 -0.00628 -0.00656 -0.05056 D5 -0.40394 0.00040 0.00000 -0.00294 -0.00299 -0.40693 D6 0.46721 -0.00031 0.00000 0.00492 0.00461 0.47182 D7 -1.74355 0.00021 0.00000 -0.02983 -0.02959 -1.77313 D8 -0.00056 -0.00001 0.00000 -0.00006 -0.00006 -0.00062 D9 2.79285 0.00095 0.00000 -0.07818 -0.07795 2.71489 D10 -1.78795 0.00014 0.00000 -0.03650 -0.03653 -1.82448 D11 -2.14789 0.00063 0.00000 -0.03316 -0.03296 -2.18085 D12 -1.27675 -0.00008 0.00000 -0.02529 -0.02536 -1.30210 D13 1.74769 -0.00081 0.00000 0.04829 0.04833 1.79602 D14 -2.79251 -0.00103 0.00000 0.07806 0.07786 -2.71465 D15 0.00090 -0.00006 0.00000 -0.00006 -0.00004 0.00087 D16 1.70329 -0.00087 0.00000 0.04162 0.04139 1.74468 D17 1.34335 -0.00038 0.00000 0.04496 0.04496 1.38831 D18 2.21449 -0.00109 0.00000 0.05283 0.05256 2.26705 D19 0.04508 0.00008 0.00000 0.00765 0.00793 0.05300 D20 1.78806 -0.00014 0.00000 0.03742 0.03745 1.82552 D21 -1.70171 0.00083 0.00000 -0.04070 -0.04044 -1.74215 D22 0.00067 0.00002 0.00000 0.00098 0.00098 0.00166 D23 -0.35926 0.00050 0.00000 0.00432 0.00456 -0.35471 D24 0.51188 -0.00020 0.00000 0.01218 0.01216 0.52403 D25 0.40456 -0.00041 0.00000 0.00361 0.00365 0.40821 D26 2.14755 -0.00062 0.00000 0.03338 0.03317 2.18072 D27 -1.34223 0.00034 0.00000 -0.04474 -0.04472 -1.38695 D28 0.36016 -0.00047 0.00000 -0.00306 -0.00329 0.35686 D29 0.00022 0.00002 0.00000 0.00028 0.00028 0.00050 D30 0.87136 -0.00069 0.00000 0.00815 0.00788 0.87924 D31 -0.46685 0.00026 0.00000 -0.00440 -0.00409 -0.47095 D32 1.27613 0.00004 0.00000 0.02538 0.02543 1.30157 D33 -2.21364 0.00101 0.00000 -0.05274 -0.05246 -2.26610 D34 -0.51126 0.00020 0.00000 -0.01106 -0.01104 -0.52229 D35 -0.87119 0.00069 0.00000 -0.00772 -0.00746 -0.87866 D36 -0.00005 -0.00002 0.00000 0.00014 0.00014 0.00008 D37 -0.00042 -0.00004 0.00000 -0.00055 -0.00054 -0.00096 D38 2.14490 -0.00034 0.00000 0.02033 0.02045 2.16535 D39 2.19050 0.00022 0.00000 -0.00724 -0.00776 2.18274 D40 -1.94736 -0.00008 0.00000 0.01363 0.01323 -1.93414 D41 2.79383 0.00019 0.00000 0.01166 0.01169 2.80552 D42 -1.34403 -0.00011 0.00000 0.03253 0.03268 -1.31135 D43 1.76765 0.00026 0.00000 0.00609 0.00643 1.77408 D44 -2.37022 -0.00003 0.00000 0.02696 0.02742 -2.34280 D45 1.94276 -0.00078 0.00000 -0.00566 -0.00506 1.93770 D46 -0.98131 -0.00058 0.00000 0.02214 0.02199 -0.95932 D47 1.96493 0.00033 0.00000 0.01400 0.01401 1.97893 D48 -2.96841 0.00051 0.00000 0.00209 0.00219 -2.96621 D49 -0.02217 0.00142 0.00000 -0.00604 -0.00579 -0.02796 D50 0.53280 -0.00154 0.00000 0.08306 0.08275 0.61555 D51 -2.80415 -0.00063 0.00000 0.07493 0.07476 -2.72939 D52 -1.96519 -0.00038 0.00000 -0.01357 -0.01351 -1.97870 D53 0.98091 0.00054 0.00000 -0.02183 -0.02162 0.95929 D54 0.02030 -0.00136 0.00000 0.00720 0.00694 0.02723 D55 2.96640 -0.00044 0.00000 -0.00106 -0.00117 2.96523 D56 2.80530 0.00063 0.00000 -0.07552 -0.07538 2.72992 D57 -0.53178 0.00154 0.00000 -0.08377 -0.08349 -0.61527 D58 0.50161 0.00003 0.00000 0.00566 0.00588 0.50749 D59 -2.14430 0.00028 0.00000 -0.02194 -0.02207 -2.16637 D60 -0.00042 -0.00004 0.00000 -0.00055 -0.00054 -0.00096 D61 1.94774 0.00008 0.00000 -0.01479 -0.01441 1.93333 D62 -2.19156 -0.00023 0.00000 0.00660 0.00712 -2.18444 D63 1.34532 0.00007 0.00000 -0.03308 -0.03324 1.31209 D64 -2.79397 -0.00024 0.00000 -0.01169 -0.01171 -2.80568 D65 2.37086 0.00003 0.00000 -0.02726 -0.02769 2.34317 D66 -1.76844 -0.00028 0.00000 -0.00586 -0.00616 -1.77460 D67 -0.73929 -0.00095 0.00000 0.02875 0.02849 -0.71080 D68 -0.00040 0.00001 0.00000 0.00052 0.00053 0.00013 D69 -1.09191 -0.00093 0.00000 0.02527 0.02520 -1.06671 D70 -2.95114 -0.00088 0.00000 0.01020 0.01009 -2.94105 D71 0.00021 0.00002 0.00000 0.00028 0.00028 0.00049 D72 0.73910 0.00098 0.00000 -0.02795 -0.02768 0.71142 D73 -0.35241 0.00005 0.00000 -0.00320 -0.00301 -0.35542 D74 -2.21164 0.00010 0.00000 -0.01827 -0.01812 -2.22976 D75 0.35308 -0.00005 0.00000 0.00393 0.00375 0.35684 D76 1.09197 0.00091 0.00000 -0.02430 -0.02421 1.06777 D77 0.00046 -0.00002 0.00000 0.00044 0.00046 0.00092 D78 -1.85877 0.00003 0.00000 -0.01463 -0.01465 -1.87342 D79 2.21141 -0.00007 0.00000 0.01889 0.01874 2.23014 D80 2.95029 0.00089 0.00000 -0.00934 -0.00922 2.94107 D81 1.85878 -0.00004 0.00000 0.01541 0.01545 1.87423 D82 -0.00044 0.00001 0.00000 0.00034 0.00033 -0.00011 Item Value Threshold Converged? Maximum Force 0.006343 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.053859 0.001800 NO RMS Displacement 0.013223 0.001200 NO Predicted change in Energy= 1.499302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253573 1.427718 0.692320 2 6 0 -0.500820 -0.363388 1.409172 3 6 0 -0.501730 -0.364754 -1.409678 4 6 0 0.254345 1.428003 -0.691738 5 1 0 -0.533990 1.968051 1.241336 6 1 0 1.187139 1.263411 1.248709 7 1 0 -0.532751 1.967941 -1.241332 8 1 0 1.189073 1.262995 -1.245952 9 1 0 -0.361117 -0.271423 -2.496724 10 1 0 -0.359796 -0.269906 2.496251 11 6 0 0.276991 -1.252419 -0.697180 12 1 0 1.048613 -1.839912 -1.217277 13 6 0 0.277538 -1.251740 0.696032 14 1 0 1.049655 -1.838926 1.215994 15 1 0 -1.495838 -0.047751 -1.058249 16 1 0 -1.495540 -0.047193 1.058317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.071484 0.000000 3 C 2.863884 2.818850 0.000000 4 C 1.384058 2.862373 2.073901 0.000000 5 H 1.101651 2.337708 3.531415 2.156362 0.000000 6 H 1.099141 2.349772 3.545451 2.159289 1.859800 7 H 2.156190 3.530055 2.338968 1.101411 2.482668 8 H 2.158516 3.542674 2.352698 1.099135 3.106871 9 H 3.665368 3.909475 1.100068 2.554372 4.360988 10 H 2.551924 1.100168 3.909658 3.663788 2.571694 11 C 3.019005 2.414971 1.379133 2.680523 3.845382 12 H 3.867306 3.388082 2.148644 3.403868 4.801040 13 C 2.679568 1.379702 2.414128 3.017858 3.364965 14 H 3.402785 2.149070 3.387349 3.865849 4.123306 15 H 2.881308 2.679151 1.101020 2.318473 3.205729 16 H 2.317048 1.101157 2.679459 2.881144 2.240376 6 7 8 9 10 6 H 0.000000 7 H 3.107200 0.000000 8 H 2.494662 1.860551 0.000000 9 H 4.333714 2.572979 2.514351 0.000000 10 H 2.510065 4.359748 4.330458 4.992975 0.000000 11 C 3.308210 3.364893 2.731364 2.146600 3.401299 12 H 3.966219 4.123231 3.106217 2.466674 4.270694 13 C 2.731082 3.843995 3.305464 3.400381 2.147320 14 H 3.105554 4.799448 3.962642 4.269850 2.467273 15 H 3.773535 2.241444 2.993665 1.845760 3.738237 16 H 2.991772 3.205638 3.772717 3.738383 1.845853 11 12 13 14 15 11 C 0.000000 12 H 1.100477 0.000000 13 C 1.393212 2.145053 0.000000 14 H 2.145050 2.433272 1.100597 0.000000 15 H 2.173595 3.116305 2.769829 3.854870 0.000000 16 H 2.770596 3.855500 2.173934 3.116599 2.116566 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 1.436769 0.675902 0.259548 2 6 0 -0.342025 1.413226 -0.504188 3 6 0 -0.376034 -1.405419 -0.504441 4 6 0 1.421020 -0.708066 0.260647 5 1 0 1.987453 1.218392 -0.525364 6 1 0 1.274135 1.234433 1.192128 7 1 0 1.958583 -1.264107 -0.523541 8 1 0 1.244816 -1.260056 1.194647 9 1 0 -0.296021 -2.493431 -0.363096 10 1 0 -0.236683 2.499192 -0.362942 11 6 0 -1.259366 -0.682460 0.269550 12 1 0 -1.856790 -1.195491 1.038272 13 6 0 -1.242554 0.710651 0.269772 14 1 0 -1.827628 1.237606 1.038747 15 1 0 -0.049892 -1.057978 -1.496993 16 1 0 -0.024822 1.058439 -1.497191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084358 3.9639257 2.4947568 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 142.7733334687 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) = 0.111968628869 A.U. after 13 cycles Convg = 0.9068D-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 -0.002948197 -0.006347833 0.011401099 2 6 -0.004826617 0.010582405 0.004369522 3 6 -0.005033455 0.010954370 -0.004757685 4 6 -0.002793284 -0.006463759 -0.011191822 5 1 0.001745263 0.003357322 -0.000814275 6 1 0.002042733 0.003133115 -0.000680275 7 1 0.001717345 0.003373774 0.000707652 8 1 0.001913406 0.003088374 0.000553834 9 1 0.000276478 0.000351260 -0.000150244 10 1 0.000292431 0.000291299 0.000075264 11 6 0.006005943 -0.006155813 0.008004032 12 1 -0.000159206 -0.001631549 -0.001099871 13 6 0.005803258 -0.006025009 -0.007527749 14 1 -0.000227149 -0.001572388 0.001077112 15 1 -0.001922591 -0.003430177 0.000411474 16 1 -0.001886357 -0.003505391 -0.000378067 ------------------------------------------------------------------- Cartesian Forces: Max 0.011401099 RMS 0.004650725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008010673 RMS 0.001303553 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 --- -0.03883 0.01257 0.02124 0.02613 0.02694 Eigenvalues --- 0.02863 0.03054 0.03765 0.03939 0.04739 Eigenvalues --- 0.04881 0.04935 0.05465 0.05842 0.05868 Eigenvalues --- 0.06038 0.06435 0.06536 0.07745 0.08772 Eigenvalues --- 0.09228 0.10669 0.11629 0.12532 0.13067 Eigenvalues --- 0.13257 0.13486 0.16126 0.24795 0.24984 Eigenvalues --- 0.27415 0.27863 0.28066 0.28521 0.28840 Eigenvalues --- 0.29385 0.33418 0.33430 0.36757 0.37803 Eigenvalues --- 0.40053 0.49878 Eigenvectors required to have negative eigenvalues: R1 R13 R5 R21 D50 1 0.33012 0.32943 0.23672 0.23569 -0.18644 D57 D14 D9 D51 D56 1 0.18637 -0.17188 0.17110 -0.15774 0.15742 RFO step: Lambda0=1.463632602D-03 Lambda=-8.39944249D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00720135 RMS(Int)= 0.00006908 Iteration 2 RMS(Cart)= 0.00004526 RMS(Int)= 0.00004738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91454 -0.00165 0.00000 0.07401 0.07400 3.98853 R2 2.61549 0.00793 0.00000 -0.00587 -0.00588 2.60961 R3 2.08182 0.00062 0.00000 -0.00079 -0.00084 2.08098 R4 2.07708 0.00017 0.00000 0.00069 0.00066 2.07774 R5 4.82244 -0.00061 0.00000 0.05406 0.05409 4.87652 R6 5.06365 0.00140 0.00000 0.04161 0.04160 5.10525 R7 4.37859 0.00146 0.00000 0.03939 0.03937 4.41796 R8 4.41763 -0.00057 0.00000 0.04811 0.04816 4.46579 R9 4.44043 0.00024 0.00000 0.04520 0.04522 4.48565 R10 2.07902 0.00037 0.00000 -0.00057 -0.00059 2.07842 R11 2.60726 0.00780 0.00000 -0.00068 -0.00065 2.60661 R12 2.08088 -0.00003 0.00000 0.00010 0.00009 2.08097 R13 3.91910 -0.00169 0.00000 0.07335 0.07333 3.99244 R14 4.42001 -0.00060 0.00000 0.04763 0.04768 4.46769 R15 4.44595 0.00020 0.00000 0.04350 0.04354 4.48949 R16 2.07883 0.00044 0.00000 -0.00045 -0.00046 2.07836 R17 2.60618 0.00801 0.00000 0.00026 0.00028 2.60647 R18 2.08063 0.00000 0.00000 0.00028 0.00027 2.08090 R19 2.08137 0.00071 0.00000 -0.00051 -0.00055 2.08081 R20 2.07706 0.00015 0.00000 0.00064 0.00062 2.07768 R21 4.82706 -0.00061 0.00000 0.05360 0.05362 4.88068 R22 5.06545 0.00145 0.00000 0.04130 0.04129 5.10675 R23 4.38128 0.00144 0.00000 0.03868 0.03865 4.41993 R24 5.16100 0.00132 0.00000 0.01840 0.01839 5.17938 R25 5.16153 0.00137 0.00000 0.01832 0.01829 5.17982 R26 2.07960 0.00128 0.00000 0.00319 0.00319 2.08279 R27 2.63279 -0.00041 0.00000 0.01471 0.01472 2.64751 R28 2.07983 0.00119 0.00000 0.00295 0.00295 2.08278 A1 1.92457 0.00038 0.00000 -0.00082 -0.00084 1.92373 A2 2.09284 -0.00047 0.00000 0.00519 0.00516 2.09800 A3 2.10106 -0.00092 0.00000 0.00301 0.00296 2.10402 A4 2.35627 0.00046 0.00000 -0.00518 -0.00517 2.35110 A5 1.57238 -0.00079 0.00000 0.00210 0.00208 1.57446 A6 1.72998 -0.00017 0.00000 -0.00029 -0.00028 1.72970 A7 2.01335 0.00082 0.00000 0.00025 0.00008 2.01343 A8 1.37165 0.00049 0.00000 -0.00800 -0.00800 1.36365 A9 2.08997 0.00201 0.00000 -0.01276 -0.01274 2.07722 A10 1.25963 0.00081 0.00000 -0.00325 -0.00326 1.25637 A11 1.31489 0.00084 0.00000 -0.00653 -0.00653 1.30835 A12 2.05563 0.00095 0.00000 -0.01524 -0.01523 2.04039 A13 0.84459 0.00150 0.00000 -0.00674 -0.00671 0.83788 A14 0.77195 0.00038 0.00000 -0.00724 -0.00723 0.76471 A15 0.88926 0.00099 0.00000 -0.00846 -0.00844 0.88082 A16 0.81595 0.00042 0.00000 -0.00906 -0.00902 0.80693 A17 1.55881 0.00050 0.00000 -0.00559 -0.00559 1.55322 A18 2.23070 -0.00091 0.00000 -0.01678 -0.01672 2.21398 A19 1.24288 0.00173 0.00000 -0.00710 -0.00714 1.23574 A20 1.48727 0.00044 0.00000 -0.00242 -0.00242 1.48484 A21 2.01347 0.00180 0.00000 -0.01803 -0.01802 1.99545 A22 2.08648 -0.00008 0.00000 0.00801 0.00787 2.09435 A23 1.98912 0.00123 0.00000 0.00562 0.00541 1.99453 A24 2.12918 -0.00147 0.00000 -0.00017 -0.00042 2.12876 A25 0.81552 0.00043 0.00000 -0.00906 -0.00902 0.80650 A26 1.55900 0.00046 0.00000 -0.00563 -0.00563 1.55337 A27 2.22966 -0.00091 0.00000 -0.01685 -0.01679 2.21287 A28 1.24286 0.00173 0.00000 -0.00732 -0.00736 1.23549 A29 1.48891 0.00044 0.00000 -0.00291 -0.00290 1.48601 A30 2.01249 0.00180 0.00000 -0.01809 -0.01809 1.99440 A31 2.08627 -0.00004 0.00000 0.00843 0.00829 2.09456 A32 1.98929 0.00123 0.00000 0.00557 0.00537 1.99466 A33 2.12967 -0.00150 0.00000 -0.00050 -0.00075 2.12892 A34 1.92388 0.00036 0.00000 -0.00052 -0.00054 1.92334 A35 2.09289 -0.00041 0.00000 0.00534 0.00531 2.09820 A36 2.09980 -0.00093 0.00000 0.00391 0.00384 2.10364 A37 2.35513 0.00046 0.00000 -0.00482 -0.00481 2.35032 A38 1.57263 -0.00085 0.00000 0.00194 0.00193 1.57455 A39 1.72899 -0.00018 0.00000 0.00005 0.00005 1.72904 A40 2.01498 0.00078 0.00000 -0.00079 -0.00094 2.01404 A41 1.37083 0.00045 0.00000 -0.00805 -0.00804 1.36279 A42 2.08890 0.00203 0.00000 -0.01255 -0.01253 2.07636 A43 1.25949 0.00080 0.00000 -0.00338 -0.00339 1.25610 A44 1.31680 0.00084 0.00000 -0.00751 -0.00749 1.30931 A45 2.05636 0.00097 0.00000 -0.01586 -0.01584 2.04052 A46 0.84374 0.00156 0.00000 -0.00634 -0.00632 0.83742 A47 0.77121 0.00040 0.00000 -0.00708 -0.00708 0.76413 A48 0.88868 0.00103 0.00000 -0.00821 -0.00819 0.88048 A49 2.08904 -0.00011 0.00000 -0.00146 -0.00145 2.08759 A50 2.11360 0.00039 0.00000 0.00598 0.00592 2.11952 A51 2.14208 0.00003 0.00000 -0.00106 -0.00110 2.14099 A52 1.56828 0.00084 0.00000 -0.00182 -0.00181 1.56647 A53 1.73407 0.00014 0.00000 0.00082 0.00082 1.73489 A54 1.77250 0.00047 0.00000 -0.00105 -0.00108 1.77142 A55 2.06303 -0.00025 0.00000 -0.00262 -0.00262 2.06041 A56 1.56989 0.00081 0.00000 -0.00222 -0.00220 1.56770 A57 2.14174 0.00003 0.00000 -0.00104 -0.00108 2.14066 A58 2.11411 0.00038 0.00000 0.00554 0.00549 2.11959 A59 2.08874 -0.00011 0.00000 -0.00127 -0.00126 2.08748 A60 1.77516 0.00044 0.00000 -0.00189 -0.00191 1.77325 A61 1.73359 0.00013 0.00000 0.00088 0.00087 1.73446 A62 2.06287 -0.00023 0.00000 -0.00239 -0.00239 2.06047 D1 0.00079 0.00001 0.00000 -0.00014 -0.00014 0.00065 D2 1.77330 0.00043 0.00000 -0.00930 -0.00932 1.76398 D3 -1.79437 -0.00088 0.00000 0.01320 0.01320 -1.78117 D4 -0.05056 -0.00022 0.00000 0.00179 0.00177 -0.04879 D5 -0.40693 -0.00129 0.00000 0.00252 0.00251 -0.40441 D6 0.47182 -0.00039 0.00000 -0.00547 -0.00546 0.46636 D7 -1.77313 -0.00042 0.00000 0.00927 0.00929 -1.76385 D8 -0.00062 0.00000 0.00000 0.00010 0.00010 -0.00052 D9 2.71489 -0.00131 0.00000 0.02260 0.02263 2.73752 D10 -1.82448 -0.00065 0.00000 0.01120 0.01120 -1.81328 D11 -2.18085 -0.00172 0.00000 0.01193 0.01194 -2.16891 D12 -1.30210 -0.00081 0.00000 0.00394 0.00396 -1.29814 D13 1.79602 0.00091 0.00000 -0.01338 -0.01338 1.78264 D14 -2.71465 0.00133 0.00000 -0.02254 -0.02256 -2.73721 D15 0.00087 0.00002 0.00000 -0.00004 -0.00004 0.00083 D16 1.74468 0.00068 0.00000 -0.01145 -0.01147 1.73321 D17 1.38831 -0.00038 0.00000 -0.01072 -0.01073 1.37758 D18 2.26705 0.00052 0.00000 -0.01871 -0.01870 2.24835 D19 0.05300 0.00023 0.00000 -0.00224 -0.00223 0.05078 D20 1.82552 0.00065 0.00000 -0.01141 -0.01141 1.81411 D21 -1.74215 -0.00066 0.00000 0.01109 0.01111 -1.73104 D22 0.00166 0.00000 0.00000 -0.00032 -0.00032 0.00134 D23 -0.35471 -0.00107 0.00000 0.00041 0.00043 -0.35428 D24 0.52403 -0.00017 0.00000 -0.00758 -0.00755 0.51649 D25 0.40821 0.00129 0.00000 -0.00276 -0.00276 0.40545 D26 2.18072 0.00171 0.00000 -0.01193 -0.01194 2.16878 D27 -1.38695 0.00040 0.00000 0.01057 0.01058 -1.37636 D28 0.35686 0.00106 0.00000 -0.00084 -0.00085 0.35601 D29 0.00050 -0.00001 0.00000 -0.00010 -0.00010 0.00039 D30 0.87924 0.00089 0.00000 -0.00809 -0.00808 0.87116 D31 -0.47095 0.00042 0.00000 0.00541 0.00540 -0.46555 D32 1.30157 0.00084 0.00000 -0.00376 -0.00379 1.29778 D33 -2.26610 -0.00047 0.00000 0.01874 0.01874 -2.24737 D34 -0.52229 0.00019 0.00000 0.00733 0.00730 -0.51499 D35 -0.87866 -0.00088 0.00000 0.00806 0.00805 -0.87061 D36 0.00008 0.00002 0.00000 0.00007 0.00007 0.00016 D37 -0.00096 0.00001 0.00000 0.00020 0.00020 -0.00076 D38 2.16535 0.00036 0.00000 -0.00499 -0.00499 2.16037 D39 2.18274 -0.00030 0.00000 0.00284 0.00281 2.18555 D40 -1.93414 0.00005 0.00000 -0.00235 -0.00238 -1.93652 D41 2.80552 -0.00036 0.00000 -0.00320 -0.00320 2.80232 D42 -1.31135 -0.00001 0.00000 -0.00839 -0.00839 -1.31974 D43 1.77408 0.00028 0.00000 -0.00050 -0.00050 1.77358 D44 -2.34280 0.00063 0.00000 -0.00569 -0.00568 -2.34848 D45 1.93770 0.00003 0.00000 -0.00271 -0.00263 1.93506 D46 -0.95932 -0.00012 0.00000 -0.00952 -0.00953 -0.96885 D47 1.97893 0.00005 0.00000 0.00102 0.00104 1.97997 D48 -2.96621 0.00008 0.00000 0.00704 0.00706 -2.95915 D49 -0.02796 0.00024 0.00000 0.01758 0.01762 -0.01034 D50 0.61555 0.00062 0.00000 -0.03022 -0.03022 0.58533 D51 -2.72939 0.00078 0.00000 -0.01967 -0.01966 -2.74904 D52 -1.97870 -0.00005 0.00000 -0.00139 -0.00139 -1.98009 D53 0.95929 0.00011 0.00000 0.00924 0.00925 0.96855 D54 0.02723 -0.00024 0.00000 -0.01757 -0.01762 0.00962 D55 2.96523 -0.00009 0.00000 -0.00695 -0.00697 2.95826 D56 2.72992 -0.00076 0.00000 0.01992 0.01990 2.74982 D57 -0.61527 -0.00060 0.00000 0.03055 0.03054 -0.58473 D58 0.50749 0.00155 0.00000 -0.00272 -0.00270 0.50478 D59 -2.16637 -0.00034 0.00000 0.00538 0.00537 -2.16100 D60 -0.00096 0.00001 0.00000 0.00020 0.00020 -0.00076 D61 1.93333 -0.00006 0.00000 0.00257 0.00260 1.93593 D62 -2.18444 0.00029 0.00000 -0.00261 -0.00257 -2.18701 D63 1.31209 0.00002 0.00000 0.00835 0.00834 1.32043 D64 -2.80568 0.00037 0.00000 0.00317 0.00317 -2.80251 D65 2.34317 -0.00064 0.00000 0.00557 0.00556 2.34873 D66 -1.77460 -0.00029 0.00000 0.00039 0.00039 -1.77421 D67 -0.71080 0.00033 0.00000 -0.01428 -0.01431 -0.72511 D68 0.00013 0.00001 0.00000 -0.00003 -0.00003 0.00009 D69 -1.06671 0.00018 0.00000 -0.01159 -0.01162 -1.07833 D70 -2.94105 -0.00016 0.00000 -0.01054 -0.01055 -2.95160 D71 0.00049 0.00000 0.00000 -0.00011 -0.00011 0.00039 D72 0.71142 -0.00032 0.00000 0.01414 0.01417 0.72559 D73 -0.35542 -0.00015 0.00000 0.00258 0.00259 -0.35283 D74 -2.22976 -0.00049 0.00000 0.00364 0.00366 -2.22610 D75 0.35684 0.00013 0.00000 -0.00302 -0.00302 0.35381 D76 1.06777 -0.00019 0.00000 0.01122 0.01125 1.07902 D77 0.00092 -0.00002 0.00000 -0.00033 -0.00033 0.00059 D78 -1.87342 -0.00036 0.00000 0.00072 0.00074 -1.87268 D79 2.23014 0.00050 0.00000 -0.00370 -0.00372 2.22643 D80 2.94107 0.00018 0.00000 0.01055 0.01056 2.95163 D81 1.87423 0.00035 0.00000 -0.00100 -0.00102 1.87321 D82 -0.00011 0.00001 0.00000 0.00005 0.00005 -0.00006 Item Value Threshold Converged? Maximum Force 0.008011 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.035337 0.001800 NO RMS Displacement 0.007198 0.001200 NO Predicted change in Energy= 3.350431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259993 1.446418 0.690821 2 6 0 -0.508629 -0.379178 1.419673 3 6 0 -0.509418 -0.380172 -1.420316 4 6 0 0.260606 1.446689 -0.690125 5 1 0 -0.529943 1.977427 1.244615 6 1 0 1.190060 1.270110 1.250081 7 1 0 -0.528962 1.977404 -1.244551 8 1 0 1.191206 1.269797 -1.248257 9 1 0 -0.367771 -0.278819 -2.506259 10 1 0 -0.366663 -0.277840 2.505608 11 6 0 0.276919 -1.255614 -0.700804 12 1 0 1.051556 -1.843845 -1.219156 13 6 0 0.277352 -1.255091 0.700200 14 1 0 1.052243 -1.842960 1.218571 15 1 0 -1.496732 -0.051874 -1.059775 16 1 0 -1.496472 -0.051741 1.059675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110641 0.000000 3 C 2.895741 2.839989 0.000000 4 C 1.380946 2.894264 2.112708 0.000000 5 H 1.101207 2.363194 3.558166 2.156356 0.000000 6 H 1.099492 2.373702 3.569688 2.158580 1.859768 7 H 2.156400 3.556964 2.364200 1.101120 2.489167 8 H 2.158327 3.567410 2.375736 1.099463 3.110869 9 H 3.686713 3.929741 1.099823 2.582746 4.380183 10 H 2.580545 1.099853 3.929851 3.685129 2.589014 11 C 3.039388 2.425211 1.379283 2.702374 3.858527 12 H 3.885924 3.397476 2.149289 3.425360 4.813878 13 C 2.701581 1.379359 2.425093 3.038569 3.375987 14 H 3.424352 2.149284 3.397389 3.884791 4.135135 15 H 2.897507 2.689078 1.101163 2.338925 3.219155 16 H 2.337884 1.101203 2.689330 2.897312 2.255195 6 7 8 9 10 6 H 0.000000 7 H 3.111028 0.000000 8 H 2.498339 1.860028 0.000000 9 H 4.351565 2.590065 2.532033 0.000000 10 H 2.529009 4.379060 4.348981 5.011868 0.000000 11 C 3.319498 3.376021 2.741045 2.151610 3.413402 12 H 3.976560 4.135291 3.116908 2.473951 4.282240 13 C 2.740812 3.857620 3.317631 3.413308 2.151574 14 H 3.116279 4.812730 3.974142 4.282212 2.473734 15 H 3.781790 2.255813 3.001225 1.848885 3.747009 16 H 3.000167 3.219156 3.781088 3.747188 1.848868 11 12 13 14 15 11 C 0.000000 12 H 1.102164 0.000000 13 C 1.401004 2.151732 0.000000 14 H 2.151767 2.437727 1.102159 0.000000 15 H 2.173405 3.119348 2.773557 3.859550 0.000000 16 H 2.773718 3.859682 2.173413 3.119240 2.119450 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 1.454391 0.680147 0.256742 2 6 0 -0.366911 1.422374 -0.509264 3 6 0 -0.389027 -1.417529 -0.509341 4 6 0 1.444393 -0.700763 0.257699 5 1 0 1.988291 1.229788 -0.534146 6 1 0 1.283675 1.240925 1.186938 7 1 0 1.969758 -1.259309 -0.532543 8 1 0 1.264782 -1.257341 1.188710 9 1 0 -0.295537 -2.504163 -0.367578 10 1 0 -0.257282 2.507559 -0.367725 11 6 0 -1.257887 -0.691338 0.278156 12 1 0 -1.848767 -1.205116 1.053823 13 6 0 -1.246944 0.709623 0.278238 14 1 0 -1.829752 1.232537 1.053900 15 1 0 -0.059573 -1.059676 -1.497248 16 1 0 -0.043677 1.059714 -1.497518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3628229 3.8964292 2.4597912 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 142.3326753133 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) = 0.112029226566 A.U. after 12 cycles Convg = 0.5012D-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 0.000551192 0.001811375 -0.000169520 2 6 -0.002398554 -0.002511362 0.001218920 3 6 -0.002332477 -0.002422533 -0.001197451 4 6 0.000561827 0.001710671 0.000208549 5 1 0.001110283 0.001457141 -0.000690021 6 1 0.000770915 0.001490071 -0.000676952 7 1 0.001106103 0.001450320 0.000663064 8 1 0.000718806 0.001459752 0.000626172 9 1 0.000355782 0.000091936 0.000440629 10 1 0.000352321 0.000088148 -0.000436265 11 6 0.000473916 -0.000016411 0.002327005 12 1 -0.000483010 -0.000384663 -0.000100901 13 6 0.000457518 -0.000078932 -0.002310350 14 1 -0.000478356 -0.000385153 0.000095221 15 1 -0.000378598 -0.001869010 0.000472885 16 1 -0.000387669 -0.001891351 -0.000470984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511362 RMS 0.001186125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002047882 RMS 0.000377461 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 --- -0.04467 0.01252 0.01807 0.02135 0.02689 Eigenvalues --- 0.02753 0.03072 0.03639 0.03944 0.04637 Eigenvalues --- 0.04723 0.04918 0.05457 0.05615 0.05818 Eigenvalues --- 0.06013 0.06152 0.06539 0.07730 0.08744 Eigenvalues --- 0.09224 0.10674 0.11641 0.12541 0.13026 Eigenvalues --- 0.13112 0.13501 0.16070 0.24972 0.25170 Eigenvalues --- 0.27575 0.28018 0.28200 0.28681 0.28986 Eigenvalues --- 0.29503 0.33430 0.33431 0.36812 0.37964 Eigenvalues --- 0.40146 0.50085 Eigenvectors required to have negative eigenvalues: R1 R13 R5 R21 R8 1 0.34209 0.34078 0.23048 0.22911 0.18157 R14 D57 D50 D14 D9 1 0.18127 0.17973 -0.17963 -0.15741 0.15679 RFO step: Lambda0=5.608452161D-05 Lambda=-5.03379338D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00725051 RMS(Int)= 0.00006556 Iteration 2 RMS(Cart)= 0.00004573 RMS(Int)= 0.00003921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98853 0.00087 0.00000 0.00313 0.00312 3.99166 R2 2.60961 -0.00139 0.00000 0.00125 0.00123 2.61084 R3 2.08098 -0.00066 0.00000 -0.00165 -0.00164 2.07934 R4 2.07774 -0.00049 0.00000 -0.00069 -0.00066 2.07708 R5 4.87652 0.00009 0.00000 -0.01096 -0.01100 4.86552 R6 5.10525 0.00052 0.00000 0.01375 0.01376 5.11901 R7 4.41796 0.00118 0.00000 0.03585 0.03587 4.45383 R8 4.46579 0.00091 0.00000 0.02314 0.02313 4.48892 R9 4.48565 0.00103 0.00000 0.03424 0.03423 4.51988 R10 2.07842 -0.00032 0.00000 -0.00071 -0.00067 2.07775 R11 2.60661 -0.00009 0.00000 0.00470 0.00468 2.61130 R12 2.08097 -0.00025 0.00000 -0.00061 -0.00057 2.08040 R13 3.99244 0.00083 0.00000 0.00148 0.00148 3.99391 R14 4.46769 0.00089 0.00000 0.02195 0.02195 4.48964 R15 4.48949 0.00100 0.00000 0.03246 0.03245 4.52194 R16 2.07836 -0.00031 0.00000 -0.00069 -0.00065 2.07772 R17 2.60647 -0.00010 0.00000 0.00484 0.00482 2.61129 R18 2.08090 -0.00025 0.00000 -0.00055 -0.00052 2.08038 R19 2.08081 -0.00064 0.00000 -0.00152 -0.00151 2.07930 R20 2.07768 -0.00049 0.00000 -0.00074 -0.00071 2.07698 R21 4.88068 0.00006 0.00000 -0.01209 -0.01213 4.86855 R22 5.10675 0.00051 0.00000 0.01313 0.01315 5.11989 R23 4.41993 0.00115 0.00000 0.03453 0.03454 4.45447 R24 5.17938 0.00055 0.00000 0.04497 0.04497 5.22436 R25 5.17982 0.00052 0.00000 0.04452 0.04451 5.22433 R26 2.08279 -0.00009 0.00000 0.00050 0.00050 2.08329 R27 2.64751 -0.00205 0.00000 -0.01047 -0.01045 2.63707 R28 2.08278 -0.00009 0.00000 0.00045 0.00045 2.08323 A1 1.92373 -0.00015 0.00000 -0.00233 -0.00233 1.92140 A2 2.09800 -0.00013 0.00000 -0.00667 -0.00673 2.09128 A3 2.10402 -0.00029 0.00000 -0.00385 -0.00396 2.10006 A4 2.35110 -0.00020 0.00000 -0.00075 -0.00076 2.35034 A5 1.57446 -0.00006 0.00000 -0.00112 -0.00112 1.57335 A6 1.72970 -0.00031 0.00000 -0.00260 -0.00254 1.72716 A7 2.01343 0.00033 0.00000 0.00076 0.00054 2.01398 A8 1.36365 0.00028 0.00000 0.01173 0.01177 1.37543 A9 2.07722 0.00016 0.00000 0.01032 0.01034 2.08756 A10 1.25637 0.00054 0.00000 0.01380 0.01380 1.27017 A11 1.30835 0.00034 0.00000 0.01355 0.01361 1.32196 A12 2.04039 0.00017 0.00000 0.01348 0.01349 2.05388 A13 0.83788 -0.00013 0.00000 -0.00017 -0.00018 0.83770 A14 0.76471 -0.00004 0.00000 -0.00012 -0.00017 0.76455 A15 0.88082 -0.00037 0.00000 -0.00531 -0.00532 0.87550 A16 0.80693 -0.00033 0.00000 -0.00576 -0.00577 0.80116 A17 1.55322 -0.00010 0.00000 -0.00379 -0.00379 1.54943 A18 2.21398 -0.00036 0.00000 0.00087 0.00087 2.21484 A19 1.23574 0.00061 0.00000 0.01910 0.01913 1.25487 A20 1.48484 -0.00006 0.00000 -0.00666 -0.00663 1.47821 A21 1.99545 0.00014 0.00000 0.01400 0.01403 2.00947 A22 2.09435 0.00004 0.00000 -0.00181 -0.00183 2.09252 A23 1.99453 0.00059 0.00000 0.00402 0.00401 1.99854 A24 2.12876 -0.00058 0.00000 -0.00746 -0.00754 2.12122 A25 0.80650 -0.00032 0.00000 -0.00559 -0.00560 0.80090 A26 1.55337 -0.00011 0.00000 -0.00375 -0.00375 1.54962 A27 2.21287 -0.00034 0.00000 0.00141 0.00141 2.21428 A28 1.23549 0.00061 0.00000 0.01910 0.01913 1.25462 A29 1.48601 -0.00006 0.00000 -0.00671 -0.00668 1.47933 A30 1.99440 0.00015 0.00000 0.01420 0.01422 2.00862 A31 2.09456 0.00002 0.00000 -0.00191 -0.00193 2.09263 A32 1.99466 0.00059 0.00000 0.00397 0.00395 1.99861 A33 2.12892 -0.00057 0.00000 -0.00753 -0.00761 2.12131 A34 1.92334 -0.00016 0.00000 -0.00236 -0.00238 1.92096 A35 2.09820 -0.00013 0.00000 -0.00667 -0.00673 2.09147 A36 2.10364 -0.00031 0.00000 -0.00331 -0.00344 2.10020 A37 2.35032 -0.00020 0.00000 -0.00070 -0.00070 2.34961 A38 1.57455 -0.00006 0.00000 -0.00119 -0.00119 1.57337 A39 1.72904 -0.00031 0.00000 -0.00275 -0.00270 1.72634 A40 2.01404 0.00034 0.00000 0.00025 0.00005 2.01409 A41 1.36279 0.00028 0.00000 0.01173 0.01178 1.37456 A42 2.07636 0.00016 0.00000 0.01051 0.01052 2.08688 A43 1.25610 0.00054 0.00000 0.01384 0.01385 1.26995 A44 1.30931 0.00035 0.00000 0.01322 0.01329 1.32260 A45 2.04052 0.00017 0.00000 0.01344 0.01346 2.05397 A46 0.83742 -0.00013 0.00000 -0.00001 -0.00002 0.83740 A47 0.76413 -0.00003 0.00000 0.00010 0.00005 0.76418 A48 0.88048 -0.00036 0.00000 -0.00512 -0.00512 0.87536 A49 2.08759 -0.00008 0.00000 -0.00344 -0.00341 2.08418 A50 2.11952 0.00004 0.00000 -0.00201 -0.00203 2.11748 A51 2.14099 -0.00004 0.00000 0.00381 0.00377 2.14476 A52 1.56647 0.00007 0.00000 0.00142 0.00142 1.56789 A53 1.73489 0.00010 0.00000 0.00673 0.00676 1.74165 A54 1.77142 -0.00011 0.00000 -0.00158 -0.00162 1.76980 A55 2.06041 0.00009 0.00000 0.00652 0.00650 2.06691 A56 1.56770 0.00006 0.00000 0.00089 0.00089 1.56858 A57 2.14066 -0.00004 0.00000 0.00389 0.00385 2.14451 A58 2.11959 0.00005 0.00000 -0.00215 -0.00216 2.11743 A59 2.08748 -0.00009 0.00000 -0.00332 -0.00330 2.08418 A60 1.77325 -0.00011 0.00000 -0.00230 -0.00233 1.77092 A61 1.73446 0.00010 0.00000 0.00685 0.00688 1.74134 A62 2.06047 0.00008 0.00000 0.00652 0.00650 2.06697 D1 0.00065 0.00000 0.00000 0.00005 0.00005 0.00070 D2 1.76398 0.00013 0.00000 0.00963 0.00961 1.77358 D3 -1.78117 -0.00007 0.00000 -0.01822 -0.01821 -1.79938 D4 -0.04879 -0.00001 0.00000 -0.00127 -0.00128 -0.05007 D5 -0.40441 0.00003 0.00000 0.00028 0.00028 -0.40413 D6 0.46636 -0.00032 0.00000 -0.00483 -0.00484 0.46151 D7 -1.76385 -0.00013 0.00000 -0.00941 -0.00939 -1.77324 D8 -0.00052 0.00000 0.00000 0.00017 0.00017 -0.00035 D9 2.73752 -0.00019 0.00000 -0.02768 -0.02766 2.70987 D10 -1.81328 -0.00013 0.00000 -0.01073 -0.01072 -1.82400 D11 -2.16891 -0.00010 0.00000 -0.00918 -0.00916 -2.17807 D12 -1.29814 -0.00045 0.00000 -0.01429 -0.01428 -1.31242 D13 1.78264 0.00008 0.00000 0.01830 0.01829 1.80094 D14 -2.73721 0.00020 0.00000 0.02788 0.02785 -2.70937 D15 0.00083 0.00001 0.00000 0.00003 0.00003 0.00085 D16 1.73321 0.00007 0.00000 0.01698 0.01697 1.75017 D17 1.37758 0.00010 0.00000 0.01853 0.01852 1.39610 D18 2.24835 -0.00024 0.00000 0.01342 0.01340 2.26175 D19 0.05078 0.00000 0.00000 0.00144 0.00145 0.05223 D20 1.81411 0.00013 0.00000 0.01102 0.01101 1.82511 D21 -1.73104 -0.00006 0.00000 -0.01683 -0.01682 -1.74785 D22 0.00134 0.00000 0.00000 0.00012 0.00012 0.00146 D23 -0.35428 0.00003 0.00000 0.00167 0.00168 -0.35260 D24 0.51649 -0.00032 0.00000 -0.00344 -0.00345 0.51304 D25 0.40545 -0.00003 0.00000 -0.00024 -0.00024 0.40522 D26 2.16878 0.00010 0.00000 0.00934 0.00932 2.17810 D27 -1.37636 -0.00010 0.00000 -0.01851 -0.01850 -1.39487 D28 0.35601 -0.00003 0.00000 -0.00156 -0.00157 0.35445 D29 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D30 0.87116 -0.00035 0.00000 -0.00512 -0.00513 0.86603 D31 -0.46555 0.00032 0.00000 0.00508 0.00509 -0.46046 D32 1.29778 0.00045 0.00000 0.01465 0.01465 1.31242 D33 -2.24737 0.00026 0.00000 -0.01320 -0.01318 -2.26054 D34 -0.51499 0.00032 0.00000 0.00376 0.00376 -0.51123 D35 -0.87061 0.00035 0.00000 0.00531 0.00532 -0.86529 D36 0.00016 0.00000 0.00000 0.00020 0.00019 0.00035 D37 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00074 D38 2.16037 0.00013 0.00000 0.01058 0.01059 2.17096 D39 2.18555 -0.00014 0.00000 -0.00473 -0.00480 2.18075 D40 -1.93652 -0.00001 0.00000 0.00584 0.00578 -1.93074 D41 2.80232 -0.00008 0.00000 0.00129 0.00130 2.80362 D42 -1.31974 0.00005 0.00000 0.01186 0.01188 -1.30786 D43 1.77358 -0.00028 0.00000 -0.00155 -0.00148 1.77210 D44 -2.34848 -0.00015 0.00000 0.00902 0.00910 -2.33938 D45 1.93506 0.00024 0.00000 0.00032 0.00038 1.93544 D46 -0.96885 -0.00028 0.00000 0.00003 0.00003 -0.96882 D47 1.97997 0.00000 0.00000 0.00718 0.00715 1.98712 D48 -2.95915 0.00019 0.00000 0.00712 0.00713 -2.95203 D49 -0.01034 0.00047 0.00000 0.01427 0.01426 0.00392 D50 0.58533 -0.00008 0.00000 0.02164 0.02158 0.60691 D51 -2.74904 0.00021 0.00000 0.02878 0.02871 -2.72033 D52 -1.98009 0.00001 0.00000 -0.00703 -0.00700 -1.98709 D53 0.96855 0.00030 0.00000 0.00020 0.00022 0.96876 D54 0.00962 -0.00046 0.00000 -0.01364 -0.01363 -0.00401 D55 2.95826 -0.00017 0.00000 -0.00640 -0.00641 2.95184 D56 2.74982 -0.00021 0.00000 -0.02889 -0.02882 2.72100 D57 -0.58473 0.00007 0.00000 -0.02166 -0.02161 -0.60633 D58 0.50478 -0.00014 0.00000 -0.00191 -0.00187 0.50291 D59 -2.16100 -0.00014 0.00000 -0.01092 -0.01094 -2.17193 D60 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00074 D61 1.93593 0.00000 0.00000 -0.00620 -0.00614 1.92979 D62 -2.18701 0.00014 0.00000 0.00474 0.00481 -2.18221 D63 1.32043 -0.00006 0.00000 -0.01215 -0.01216 1.30826 D64 -2.80251 0.00008 0.00000 -0.00121 -0.00122 -2.80373 D65 2.34873 0.00016 0.00000 -0.00917 -0.00926 2.33947 D66 -1.77421 0.00030 0.00000 0.00176 0.00169 -1.77252 D67 -0.72511 -0.00024 0.00000 0.00209 0.00209 -0.72303 D68 0.00009 0.00000 0.00000 0.00017 0.00017 0.00026 D69 -1.07833 -0.00018 0.00000 0.00340 0.00343 -1.07491 D70 -2.95160 -0.00026 0.00000 -0.00583 -0.00586 -2.95746 D71 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D72 0.72559 0.00024 0.00000 -0.00193 -0.00192 0.72367 D73 -0.35283 0.00006 0.00000 0.00131 0.00133 -0.35150 D74 -2.22610 -0.00002 0.00000 -0.00793 -0.00795 -2.23405 D75 0.35381 -0.00006 0.00000 -0.00137 -0.00139 0.35242 D76 1.07902 0.00018 0.00000 -0.00329 -0.00331 1.07571 D77 0.00059 0.00000 0.00000 -0.00005 -0.00005 0.00054 D78 -1.87268 -0.00008 0.00000 -0.00929 -0.00933 -1.88201 D79 2.22643 0.00003 0.00000 0.00816 0.00818 2.23461 D80 2.95163 0.00027 0.00000 0.00624 0.00627 2.95790 D81 1.87321 0.00009 0.00000 0.00948 0.00952 1.88273 D82 -0.00006 0.00000 0.00000 0.00024 0.00024 0.00018 Item Value Threshold Converged? Maximum Force 0.002048 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.036567 0.001800 NO RMS Displacement 0.007259 0.001200 NO Predicted change in Energy=-2.287513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261160 1.448228 0.691034 2 6 0 -0.509260 -0.380108 1.415896 3 6 0 -0.509738 -0.380487 -1.416238 4 6 0 0.261825 1.448425 -0.690563 5 1 0 -0.526026 1.988590 1.237928 6 1 0 1.196100 1.288367 1.246414 7 1 0 -0.524925 1.988599 -1.238231 8 1 0 1.197038 1.287945 -1.245196 9 1 0 -0.363645 -0.274714 -2.500823 10 1 0 -0.362694 -0.274032 2.500408 11 6 0 0.276660 -1.260855 -0.697912 12 1 0 1.043646 -1.853822 -1.222764 13 6 0 0.277023 -1.260581 0.697563 14 1 0 1.044343 -1.853168 1.222295 15 1 0 -1.503079 -0.070585 -1.056805 16 1 0 -1.503083 -0.071092 1.056995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112294 0.000000 3 C 2.894664 2.832134 0.000000 4 C 1.381597 2.894007 2.113489 0.000000 5 H 1.100339 2.375434 3.557723 2.152106 0.000000 6 H 1.099142 2.391816 3.575566 2.156470 1.859059 7 H 2.152207 3.557444 2.375813 1.100320 2.476159 8 H 2.156512 3.574251 2.392907 1.099089 3.102541 9 H 3.680606 3.920842 1.099480 2.576328 4.373462 10 H 2.574724 1.099500 3.920851 3.679561 2.596149 11 C 3.044428 2.421068 1.381833 2.709331 3.866610 12 H 3.895952 3.397923 2.149686 3.435014 4.825247 13 C 2.708863 1.381838 2.421098 3.043984 3.390279 14 H 3.434359 2.149667 3.397913 3.895109 4.150350 15 H 2.911061 2.682859 1.100890 2.357204 3.234291 16 H 2.356865 1.100901 2.683159 2.911664 2.286846 6 7 8 9 10 6 H 0.000000 7 H 3.102533 0.000000 8 H 2.491610 1.859065 0.000000 9 H 4.349461 2.596679 2.540518 0.000000 10 H 2.538391 4.373012 4.347653 5.001231 0.000000 11 C 3.335311 3.390197 2.764597 2.152430 3.407615 12 H 3.999179 4.150284 3.145589 2.471333 4.282002 13 C 2.764610 3.866211 3.334025 3.407648 2.152386 14 H 3.145290 4.824517 3.997301 4.282004 2.471234 15 H 3.799623 2.286906 3.028486 1.850720 3.741074 16 H 3.028133 3.235302 3.799700 3.741370 1.850706 11 12 13 14 15 11 C 0.000000 12 H 1.102428 0.000000 13 C 1.395475 2.151116 0.000000 14 H 2.151131 2.445059 1.102398 0.000000 15 H 2.170949 3.113404 2.768152 3.855030 0.000000 16 H 2.768162 3.855030 2.170911 3.113277 2.113801 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 1.455028 0.686302 0.253699 2 6 0 -0.374300 1.417096 -0.508720 3 6 0 -0.384010 -1.415022 -0.508834 4 6 0 1.450678 -0.695288 0.254539 5 1 0 1.993702 1.231324 -0.535939 6 1 0 1.301134 1.242310 1.189266 7 1 0 1.985560 -1.244821 -0.534522 8 1 0 1.292510 -1.249285 1.190524 9 1 0 -0.281164 -2.499933 -0.363073 10 1 0 -0.264005 2.501268 -0.362762 11 6 0 -1.258520 -0.693711 0.281358 12 1 0 -1.849814 -1.216520 1.051026 13 6 0 -1.253648 0.701756 0.281542 14 1 0 -1.841103 1.228524 1.051408 15 1 0 -0.077322 -1.056724 -1.503583 16 1 0 -0.070867 1.057066 -1.503853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3784460 3.8739043 2.4565050 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 142.2708455035 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) = 0.111724355860 A.U. after 11 cycles Convg = 0.8531D-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 -0.000468870 -0.000646091 0.002264292 2 6 -0.000887774 0.000394068 0.000579797 3 6 -0.000847455 0.000390477 -0.000524168 4 6 -0.000529534 -0.000710738 -0.002279255 5 1 0.000427819 0.000961136 0.000159470 6 1 0.000544673 0.000574958 -0.000172603 7 1 0.000433254 0.000962200 -0.000155844 8 1 0.000550030 0.000562308 0.000160651 9 1 0.000112078 0.000050245 0.000251869 10 1 0.000100651 0.000035603 -0.000243394 11 6 0.000721804 -0.000256978 -0.001275291 12 1 -0.000278382 -0.000181076 0.000219082 13 6 0.000715470 -0.000296339 0.001236498 14 1 -0.000265981 -0.000192103 -0.000215186 15 1 -0.000161773 -0.000824827 0.000325433 16 1 -0.000166008 -0.000822843 -0.000331350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002279255 RMS 0.000709633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001987283 RMS 0.000229203 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 --- -0.04309 0.01244 0.01367 0.02131 0.02688 Eigenvalues --- 0.02730 0.03054 0.03606 0.03949 0.04562 Eigenvalues --- 0.04749 0.04928 0.05454 0.05613 0.05853 Eigenvalues --- 0.06018 0.06130 0.06545 0.07758 0.08768 Eigenvalues --- 0.09222 0.10640 0.11628 0.12565 0.12965 Eigenvalues --- 0.13110 0.13500 0.16104 0.24967 0.25142 Eigenvalues --- 0.27501 0.28054 0.28166 0.28669 0.28965 Eigenvalues --- 0.29435 0.33430 0.33431 0.36854 0.37955 Eigenvalues --- 0.40128 0.50050 Eigenvectors required to have negative eigenvalues: R1 R13 R5 R21 D57 1 0.33623 0.33569 0.23446 0.23371 0.18329 D50 R14 R8 D14 D9 1 -0.18316 0.16951 0.16932 -0.16511 0.16444 RFO step: Lambda0=6.585002736D-06 Lambda=-1.14299188D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00374634 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99166 -0.00003 0.00000 0.01407 0.01407 4.00573 R2 2.61084 0.00199 0.00000 0.00363 0.00363 2.61447 R3 2.07934 0.00019 0.00000 0.00064 0.00064 2.07998 R4 2.07708 0.00008 0.00000 0.00085 0.00084 2.07792 R5 4.86552 -0.00010 0.00000 0.00426 0.00425 4.86977 R6 5.11901 0.00012 0.00000 0.01156 0.01155 5.13056 R7 4.45383 0.00031 0.00000 0.02167 0.02168 4.47551 R8 4.48892 0.00022 0.00000 0.02052 0.02053 4.50944 R9 4.51988 0.00029 0.00000 0.02403 0.02403 4.54391 R10 2.07775 -0.00013 0.00000 -0.00103 -0.00102 2.07673 R11 2.61130 0.00048 0.00000 0.00067 0.00067 2.61196 R12 2.08040 -0.00006 0.00000 -0.00031 -0.00031 2.08009 R13 3.99391 -0.00004 0.00000 0.01158 0.01158 4.00550 R14 4.48964 0.00022 0.00000 0.01908 0.01909 4.50872 R15 4.52194 0.00029 0.00000 0.02214 0.02215 4.54409 R16 2.07772 -0.00012 0.00000 -0.00104 -0.00103 2.07669 R17 2.61129 0.00043 0.00000 0.00050 0.00050 2.61178 R18 2.08038 -0.00006 0.00000 -0.00031 -0.00031 2.08007 R19 2.07930 0.00018 0.00000 0.00067 0.00067 2.07997 R20 2.07698 0.00009 0.00000 0.00088 0.00088 2.07786 R21 4.86855 -0.00013 0.00000 0.00188 0.00187 4.87043 R22 5.11989 0.00011 0.00000 0.01064 0.01064 5.13053 R23 4.45447 0.00030 0.00000 0.02030 0.02031 4.47478 R24 5.22436 0.00017 0.00000 0.02060 0.02060 5.24496 R25 5.22433 0.00015 0.00000 0.02013 0.02013 5.24446 R26 2.08329 -0.00020 0.00000 -0.00070 -0.00070 2.08259 R27 2.63707 0.00129 0.00000 0.00412 0.00412 2.64119 R28 2.08323 -0.00018 0.00000 -0.00061 -0.00061 2.08262 A1 1.92140 -0.00001 0.00000 -0.00132 -0.00132 1.92008 A2 2.09128 0.00005 0.00000 0.00008 0.00007 2.09135 A3 2.10006 -0.00019 0.00000 -0.00238 -0.00239 2.09767 A4 2.35034 -0.00003 0.00000 -0.00149 -0.00150 2.34885 A5 1.57335 -0.00007 0.00000 0.00005 0.00005 1.57340 A6 1.72716 -0.00014 0.00000 -0.00204 -0.00203 1.72513 A7 2.01398 0.00006 0.00000 -0.00137 -0.00139 2.01258 A8 1.37543 0.00007 0.00000 0.00337 0.00338 1.37881 A9 2.08756 0.00020 0.00000 0.00328 0.00328 2.09084 A10 1.27017 0.00028 0.00000 0.00779 0.00779 1.27795 A11 1.32196 0.00019 0.00000 0.00586 0.00587 1.32784 A12 2.05388 0.00016 0.00000 0.00414 0.00414 2.05802 A13 0.83770 0.00006 0.00000 -0.00147 -0.00147 0.83623 A14 0.76455 0.00005 0.00000 -0.00104 -0.00105 0.76350 A15 0.87550 -0.00004 0.00000 -0.00398 -0.00398 0.87152 A16 0.80116 0.00002 0.00000 -0.00426 -0.00424 0.79691 A17 1.54943 -0.00003 0.00000 -0.00385 -0.00386 1.54557 A18 2.21484 -0.00005 0.00000 -0.00251 -0.00250 2.21234 A19 1.25487 0.00034 0.00000 0.00834 0.00833 1.26321 A20 1.47821 0.00005 0.00000 -0.00274 -0.00274 1.47548 A21 2.00947 0.00024 0.00000 0.00308 0.00308 2.01255 A22 2.09252 -0.00002 0.00000 0.00032 0.00031 2.09283 A23 1.99854 0.00035 0.00000 0.00400 0.00401 2.00255 A24 2.12122 -0.00037 0.00000 -0.00422 -0.00422 2.11700 A25 0.80090 0.00003 0.00000 -0.00395 -0.00394 0.79695 A26 1.54962 -0.00004 0.00000 -0.00396 -0.00396 1.54566 A27 2.21428 -0.00003 0.00000 -0.00166 -0.00166 2.21262 A28 1.25462 0.00034 0.00000 0.00860 0.00860 1.26321 A29 1.47933 0.00005 0.00000 -0.00301 -0.00301 1.47632 A30 2.00862 0.00024 0.00000 0.00371 0.00371 2.01234 A31 2.09263 -0.00003 0.00000 0.00000 -0.00001 2.09262 A32 1.99861 0.00034 0.00000 0.00388 0.00389 2.00250 A33 2.12131 -0.00035 0.00000 -0.00420 -0.00420 2.11711 A34 1.92096 -0.00002 0.00000 -0.00137 -0.00137 1.91959 A35 2.09147 0.00005 0.00000 -0.00011 -0.00012 2.09134 A36 2.10020 -0.00022 0.00000 -0.00230 -0.00231 2.09789 A37 2.34961 -0.00003 0.00000 -0.00132 -0.00132 2.34829 A38 1.57337 -0.00006 0.00000 0.00003 0.00003 1.57340 A39 1.72634 -0.00015 0.00000 -0.00213 -0.00212 1.72422 A40 2.01409 0.00008 0.00000 -0.00146 -0.00148 2.01261 A41 1.37456 0.00007 0.00000 0.00369 0.00370 1.37826 A42 2.08688 0.00019 0.00000 0.00369 0.00369 2.09057 A43 1.26995 0.00029 0.00000 0.00802 0.00802 1.27797 A44 1.32260 0.00021 0.00000 0.00582 0.00584 1.32843 A45 2.05397 0.00017 0.00000 0.00444 0.00444 2.05841 A46 0.83740 0.00005 0.00000 -0.00131 -0.00131 0.83609 A47 0.76418 0.00005 0.00000 -0.00073 -0.00073 0.76345 A48 0.87536 -0.00005 0.00000 -0.00380 -0.00379 0.87156 A49 2.08418 0.00008 0.00000 0.00028 0.00028 2.08446 A50 2.11748 0.00001 0.00000 -0.00056 -0.00057 2.11691 A51 2.14476 0.00007 0.00000 0.00249 0.00249 2.14725 A52 1.56789 0.00007 0.00000 0.00032 0.00032 1.56820 A53 1.74165 0.00007 0.00000 0.00374 0.00375 1.74540 A54 1.76980 -0.00001 0.00000 -0.00116 -0.00116 1.76864 A55 2.06691 -0.00007 0.00000 0.00120 0.00119 2.06810 A56 1.56858 0.00007 0.00000 -0.00040 -0.00040 1.56818 A57 2.14451 0.00007 0.00000 0.00268 0.00268 2.14719 A58 2.11743 0.00003 0.00000 -0.00051 -0.00052 2.11691 A59 2.08418 0.00007 0.00000 0.00032 0.00032 2.08450 A60 1.77092 0.00000 0.00000 -0.00198 -0.00198 1.76895 A61 1.74134 0.00007 0.00000 0.00398 0.00398 1.74532 A62 2.06697 -0.00008 0.00000 0.00109 0.00109 2.06806 D1 0.00070 0.00000 0.00000 -0.00005 -0.00005 0.00065 D2 1.77358 0.00013 0.00000 0.00475 0.00475 1.77834 D3 -1.79938 -0.00008 0.00000 -0.00583 -0.00582 -1.80520 D4 -0.05007 -0.00001 0.00000 -0.00006 -0.00005 -0.05012 D5 -0.40413 -0.00008 0.00000 0.00027 0.00027 -0.40386 D6 0.46151 -0.00013 0.00000 -0.00332 -0.00332 0.45820 D7 -1.77324 -0.00013 0.00000 -0.00447 -0.00447 -1.77770 D8 -0.00035 0.00000 0.00000 0.00033 0.00033 -0.00002 D9 2.70987 -0.00021 0.00000 -0.01025 -0.01024 2.69963 D10 -1.82400 -0.00014 0.00000 -0.00448 -0.00447 -1.82848 D11 -2.17807 -0.00021 0.00000 -0.00415 -0.00415 -2.18222 D12 -1.31242 -0.00025 0.00000 -0.00774 -0.00774 -1.32016 D13 1.80094 0.00008 0.00000 0.00552 0.00551 1.80645 D14 -2.70937 0.00021 0.00000 0.01032 0.01031 -2.69905 D15 0.00085 0.00000 0.00000 -0.00026 -0.00026 0.00059 D16 1.75017 0.00007 0.00000 0.00551 0.00551 1.75568 D17 1.39610 0.00000 0.00000 0.00584 0.00583 1.40194 D18 2.26175 -0.00004 0.00000 0.00224 0.00224 2.26399 D19 0.05223 0.00001 0.00000 -0.00010 -0.00010 0.05213 D20 1.82511 0.00014 0.00000 0.00470 0.00470 1.82981 D21 -1.74785 -0.00007 0.00000 -0.00588 -0.00588 -1.75373 D22 0.00146 0.00000 0.00000 -0.00011 -0.00011 0.00135 D23 -0.35260 -0.00007 0.00000 0.00022 0.00022 -0.35239 D24 0.51304 -0.00011 0.00000 -0.00337 -0.00337 0.50967 D25 0.40522 0.00008 0.00000 -0.00039 -0.00039 0.40482 D26 2.17810 0.00021 0.00000 0.00441 0.00441 2.18251 D27 -1.39487 0.00000 0.00000 -0.00618 -0.00617 -1.40104 D28 0.35445 0.00007 0.00000 -0.00041 -0.00040 0.35405 D29 0.00038 0.00000 0.00000 -0.00007 -0.00007 0.00031 D30 0.86603 -0.00004 0.00000 -0.00367 -0.00366 0.86236 D31 -0.46046 0.00012 0.00000 0.00339 0.00339 -0.45707 D32 1.31242 0.00025 0.00000 0.00819 0.00819 1.32061 D33 -2.26054 0.00004 0.00000 -0.00239 -0.00239 -2.26293 D34 -0.51123 0.00011 0.00000 0.00338 0.00338 -0.50785 D35 -0.86529 0.00004 0.00000 0.00372 0.00371 -0.86158 D36 0.00035 0.00000 0.00000 0.00012 0.00012 0.00047 D37 -0.00074 0.00000 0.00000 0.00014 0.00014 -0.00060 D38 2.17096 -0.00001 0.00000 0.00239 0.00239 2.17335 D39 2.18075 0.00009 0.00000 0.00159 0.00159 2.18234 D40 -1.93074 0.00008 0.00000 0.00384 0.00384 -1.92689 D41 2.80362 -0.00006 0.00000 -0.00056 -0.00056 2.80306 D42 -1.30786 -0.00007 0.00000 0.00169 0.00169 -1.30618 D43 1.77210 -0.00012 0.00000 -0.00191 -0.00191 1.77020 D44 -2.33938 -0.00013 0.00000 0.00034 0.00034 -2.33904 D45 1.93544 0.00011 0.00000 0.00122 0.00123 1.93667 D46 -0.96882 -0.00013 0.00000 -0.00406 -0.00404 -0.97287 D47 1.98712 -0.00002 0.00000 0.00171 0.00172 1.98884 D48 -2.95203 0.00000 0.00000 0.00407 0.00406 -2.94796 D49 0.00392 0.00010 0.00000 0.00983 0.00983 0.01375 D50 0.60691 0.00003 0.00000 0.00284 0.00284 0.60975 D51 -2.72033 0.00014 0.00000 0.00861 0.00860 -2.71173 D52 -1.98709 0.00004 0.00000 -0.00135 -0.00135 -1.98844 D53 0.96876 0.00015 0.00000 0.00453 0.00452 0.97328 D54 -0.00401 -0.00010 0.00000 -0.00917 -0.00916 -0.01317 D55 2.95184 0.00001 0.00000 -0.00329 -0.00329 2.94855 D56 2.72100 -0.00015 0.00000 -0.00915 -0.00914 2.71186 D57 -0.60633 -0.00004 0.00000 -0.00327 -0.00327 -0.60960 D58 0.50291 0.00004 0.00000 -0.00177 -0.00176 0.50115 D59 -2.17193 0.00001 0.00000 -0.00272 -0.00272 -2.17466 D60 -0.00074 0.00000 0.00000 0.00014 0.00014 -0.00060 D61 1.92979 -0.00008 0.00000 -0.00408 -0.00408 1.92570 D62 -2.18221 -0.00009 0.00000 -0.00122 -0.00122 -2.18343 D63 1.30826 0.00007 0.00000 -0.00217 -0.00216 1.30610 D64 -2.80373 0.00006 0.00000 0.00070 0.00070 -2.80303 D65 2.33947 0.00014 0.00000 -0.00053 -0.00054 2.33893 D66 -1.77252 0.00013 0.00000 0.00233 0.00233 -1.77020 D67 -0.72303 -0.00002 0.00000 -0.00206 -0.00206 -0.72508 D68 0.00026 0.00000 0.00000 0.00015 0.00015 0.00041 D69 -1.07491 -0.00006 0.00000 -0.00154 -0.00153 -1.07644 D70 -2.95746 -0.00012 0.00000 -0.00549 -0.00549 -2.96294 D71 0.00038 0.00000 0.00000 -0.00007 -0.00007 0.00031 D72 0.72367 0.00002 0.00000 0.00213 0.00213 0.72580 D73 -0.35150 -0.00004 0.00000 0.00045 0.00045 -0.35105 D74 -2.23405 -0.00010 0.00000 -0.00350 -0.00350 -2.23756 D75 0.35242 0.00005 0.00000 -0.00056 -0.00056 0.35186 D76 1.07571 0.00007 0.00000 0.00165 0.00164 1.07736 D77 0.00054 0.00001 0.00000 -0.00004 -0.00004 0.00050 D78 -1.88201 -0.00005 0.00000 -0.00399 -0.00399 -1.88600 D79 2.23461 0.00010 0.00000 0.00367 0.00367 2.23828 D80 2.95790 0.00012 0.00000 0.00587 0.00587 2.96377 D81 1.88273 0.00006 0.00000 0.00419 0.00419 1.88692 D82 0.00018 0.00000 0.00000 0.00024 0.00024 0.00042 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.019207 0.001800 NO RMS Displacement 0.003747 0.001200 NO Predicted change in Energy=-5.420231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262157 1.451970 0.691728 2 6 0 -0.511330 -0.383599 1.416780 3 6 0 -0.511390 -0.383263 -1.416568 4 6 0 0.262758 1.451994 -0.691792 5 1 0 -0.522810 1.996024 1.238831 6 1 0 1.199681 1.297096 1.245043 7 1 0 -0.521743 1.996052 -1.239549 8 1 0 1.200525 1.296608 -1.244487 9 1 0 -0.363773 -0.274311 -2.500081 10 1 0 -0.363184 -0.274073 2.500184 11 6 0 0.276863 -1.262921 -0.698902 12 1 0 1.040758 -1.858268 -1.224794 13 6 0 0.277097 -1.262957 0.698754 14 1 0 1.041445 -1.858033 1.224324 15 1 0 -1.505736 -0.080356 -1.054464 16 1 0 -1.505974 -0.081255 1.054993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119740 0.000000 3 C 2.900236 2.833349 0.000000 4 C 1.383520 2.900809 2.119617 0.000000 5 H 1.100677 2.386295 3.565429 2.154157 0.000000 6 H 1.099588 2.404535 3.582673 2.157115 1.858901 7 H 2.154149 3.566362 2.385913 1.100672 2.478381 8 H 2.157221 3.582721 2.404627 1.099556 3.102569 9 H 3.682319 3.921163 1.098936 2.577320 4.377120 10 H 2.576973 1.098957 3.921076 3.682367 2.601890 11 C 3.050361 2.422925 1.382095 2.714962 3.874921 12 H 3.903454 3.400227 2.149786 3.441977 4.834228 13 C 2.714977 1.382190 2.422842 3.050374 3.398896 14 H 3.441957 2.149908 3.400081 3.903092 4.159430 15 H 2.919358 2.681016 1.100725 2.367953 3.246028 16 H 2.368338 1.100735 2.681234 2.920706 2.305536 6 7 8 9 10 6 H 0.000000 7 H 3.102424 0.000000 8 H 2.489531 1.858884 0.000000 9 H 4.351972 2.601623 2.547809 0.000000 10 H 2.546861 4.377695 4.351413 5.000265 0.000000 11 C 3.344279 3.398673 2.775249 2.152211 3.409052 12 H 4.010196 4.159015 3.158980 2.471433 4.284413 13 C 2.775512 3.875088 3.343693 3.408912 2.152441 14 H 3.159162 4.834066 4.009002 4.284157 2.471787 15 H 3.808463 2.305205 3.042365 1.852433 3.738780 16 H 3.042456 3.247898 3.809363 3.739043 1.852491 11 12 13 14 15 11 C 0.000000 12 H 1.102060 0.000000 13 C 1.397656 2.153511 0.000000 14 H 2.153495 2.449118 1.102074 0.000000 15 H 2.168535 3.110404 2.766010 3.852420 0.000000 16 H 2.766042 3.852408 2.168563 3.110459 2.109457 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 1.457111 0.692425 0.251677 2 6 0 -0.383940 1.416623 -0.509483 3 6 0 -0.382221 -1.416725 -0.509710 4 6 0 1.457815 -0.691095 0.252198 5 1 0 1.995640 1.239837 -0.536877 6 1 0 1.308236 1.245613 1.190247 7 1 0 1.996885 -1.238543 -0.535954 8 1 0 1.308970 -1.243918 1.190949 9 1 0 -0.271756 -2.500193 -0.362887 10 1 0 -0.273956 2.500072 -0.362010 11 6 0 -1.256942 -0.699532 0.284446 12 1 0 -1.846913 -1.225758 1.052273 13 6 0 -1.257659 0.698123 0.284762 14 1 0 -1.847869 1.223360 1.053100 15 1 0 -0.086143 -1.054418 -1.506037 16 1 0 -0.088074 1.055037 -1.506146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3719597 3.8543434 2.4481413 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 142.1487814322 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) = 0.111670890517 A.U. after 11 cycles Convg = 0.6824D-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 -0.000330683 -0.000035052 -0.000644396 2 6 0.000084682 -0.000324424 -0.000450994 3 6 0.000000178 -0.000302783 0.000375370 4 6 -0.000391794 -0.000076912 0.000652962 5 1 0.000351365 0.000108029 -0.000020909 6 1 -0.000062205 -0.000076657 -0.000224424 7 1 0.000354369 0.000125971 0.000016224 8 1 -0.000041870 -0.000066710 0.000228354 9 1 -0.000046216 0.000073733 -0.000012237 10 1 -0.000053216 0.000039961 -0.000008570 11 6 -0.000017098 0.000316075 0.000192452 12 1 0.000057727 -0.000050754 0.000341744 13 6 -0.000070232 0.000372472 -0.000108683 14 1 0.000042032 -0.000044869 -0.000340038 15 1 0.000053239 -0.000032916 0.000189518 16 1 0.000069723 -0.000025165 -0.000186373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652962 RMS 0.000236416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001039925 RMS 0.000129513 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 --- -0.04131 0.01242 0.01303 0.02132 0.02689 Eigenvalues --- 0.02730 0.03050 0.03585 0.03954 0.04501 Eigenvalues --- 0.04753 0.04931 0.05451 0.05600 0.05861 Eigenvalues --- 0.06017 0.06121 0.06549 0.07764 0.08771 Eigenvalues --- 0.09215 0.10625 0.11623 0.12576 0.12951 Eigenvalues --- 0.13113 0.13506 0.16111 0.24995 0.25161 Eigenvalues --- 0.27488 0.28093 0.28188 0.28676 0.28985 Eigenvalues --- 0.29426 0.33430 0.33431 0.36896 0.37979 Eigenvalues --- 0.40181 0.50366 Eigenvectors required to have negative eigenvalues: R1 R13 R5 R21 D50 1 0.33868 0.33747 0.23577 0.23418 -0.18222 D57 R8 R14 D14 D9 1 0.18220 0.17542 0.17523 -0.16057 0.16003 RFO step: Lambda0=2.523279783D-07 Lambda=-1.43401534D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124302 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00573 0.00000 0.00000 -0.00048 -0.00048 4.00524 R2 2.61447 -0.00104 0.00000 -0.00176 -0.00176 2.61271 R3 2.07998 -0.00022 0.00000 -0.00062 -0.00062 2.07935 R4 2.07792 -0.00010 0.00000 -0.00023 -0.00023 2.07769 R5 4.86977 -0.00006 0.00000 -0.00192 -0.00192 4.86786 R6 5.13056 -0.00003 0.00000 0.00035 0.00035 5.13092 R7 4.47551 -0.00006 0.00000 0.00109 0.00109 4.47660 R8 4.50944 0.00005 0.00000 0.00272 0.00272 4.51216 R9 4.54391 0.00001 0.00000 0.00207 0.00207 4.54598 R10 2.07673 0.00006 0.00000 0.00006 0.00007 2.07679 R11 2.61196 -0.00034 0.00000 -0.00049 -0.00049 2.61147 R12 2.08009 0.00002 0.00000 0.00007 0.00007 2.08016 R13 4.00550 -0.00001 0.00000 -0.00029 -0.00029 4.00520 R14 4.50872 0.00003 0.00000 0.00288 0.00288 4.51160 R15 4.54409 0.00003 0.00000 0.00225 0.00225 4.54634 R16 2.07669 0.00008 0.00000 0.00013 0.00013 2.07682 R17 2.61178 -0.00025 0.00000 -0.00022 -0.00022 2.61156 R18 2.08007 0.00001 0.00000 0.00010 0.00010 2.08017 R19 2.07997 -0.00021 0.00000 -0.00059 -0.00059 2.07938 R20 2.07786 -0.00010 0.00000 -0.00021 -0.00021 2.07765 R21 4.87043 -0.00007 0.00000 -0.00197 -0.00197 4.86846 R22 5.13053 -0.00002 0.00000 0.00038 0.00038 5.13091 R23 4.47478 -0.00005 0.00000 0.00130 0.00130 4.47608 R24 5.24496 -0.00009 0.00000 0.00060 0.00060 5.24556 R25 5.24446 -0.00010 0.00000 0.00057 0.00057 5.24503 R26 2.08259 -0.00010 0.00000 -0.00030 -0.00030 2.08229 R27 2.64119 -0.00094 0.00000 -0.00258 -0.00258 2.63861 R28 2.08262 -0.00011 0.00000 -0.00035 -0.00035 2.08227 A1 1.92008 -0.00007 0.00000 -0.00080 -0.00080 1.91928 A2 2.09135 0.00003 0.00000 0.00036 0.00035 2.09171 A3 2.09767 -0.00008 0.00000 -0.00130 -0.00130 2.09637 A4 2.34885 -0.00004 0.00000 -0.00047 -0.00047 2.34838 A5 1.57340 0.00001 0.00000 -0.00009 -0.00009 1.57331 A6 1.72513 -0.00010 0.00000 -0.00140 -0.00140 1.72373 A7 2.01258 0.00003 0.00000 -0.00005 -0.00005 2.01253 A8 1.37881 0.00002 0.00000 0.00081 0.00081 1.37961 A9 2.09084 0.00001 0.00000 0.00181 0.00181 2.09265 A10 1.27795 0.00012 0.00000 0.00283 0.00283 1.28078 A11 1.32784 0.00007 0.00000 0.00189 0.00189 1.32973 A12 2.05802 0.00006 0.00000 0.00164 0.00163 2.05965 A13 0.83623 -0.00005 0.00000 -0.00001 -0.00001 0.83622 A14 0.76350 0.00003 0.00000 0.00030 0.00030 0.76380 A15 0.87152 -0.00006 0.00000 -0.00035 -0.00035 0.87117 A16 0.79691 -0.00006 0.00000 -0.00063 -0.00063 0.79628 A17 1.54557 -0.00007 0.00000 -0.00144 -0.00144 1.54413 A18 2.21234 0.00004 0.00000 0.00023 0.00023 2.21257 A19 1.26321 0.00005 0.00000 0.00205 0.00205 1.26526 A20 1.47548 0.00002 0.00000 0.00009 0.00009 1.47557 A21 2.01255 -0.00004 0.00000 0.00081 0.00081 2.01336 A22 2.09283 0.00000 0.00000 -0.00016 -0.00016 2.09266 A23 2.00255 0.00001 0.00000 0.00054 0.00054 2.00309 A24 2.11700 -0.00002 0.00000 -0.00055 -0.00055 2.11645 A25 0.79695 -0.00005 0.00000 -0.00064 -0.00064 0.79631 A26 1.54566 -0.00009 0.00000 -0.00160 -0.00160 1.54406 A27 2.21262 0.00003 0.00000 0.00006 0.00006 2.21268 A28 1.26321 0.00007 0.00000 0.00208 0.00208 1.26530 A29 1.47632 0.00003 0.00000 -0.00002 -0.00002 1.47630 A30 2.01234 -0.00003 0.00000 0.00081 0.00081 2.01315 A31 2.09262 0.00001 0.00000 0.00000 0.00000 2.09262 A32 2.00250 0.00002 0.00000 0.00054 0.00054 2.00303 A33 2.11711 -0.00003 0.00000 -0.00059 -0.00059 2.11652 A34 1.91959 -0.00006 0.00000 -0.00069 -0.00069 1.91890 A35 2.09134 0.00005 0.00000 0.00041 0.00041 2.09175 A36 2.09789 -0.00013 0.00000 -0.00142 -0.00142 2.09647 A37 2.34829 -0.00003 0.00000 -0.00033 -0.00033 2.34796 A38 1.57340 0.00000 0.00000 -0.00007 -0.00007 1.57333 A39 1.72422 -0.00009 0.00000 -0.00128 -0.00128 1.72294 A40 2.01261 0.00006 0.00000 -0.00002 -0.00002 2.01259 A41 1.37826 0.00000 0.00000 0.00076 0.00076 1.37903 A42 2.09057 0.00002 0.00000 0.00187 0.00187 2.09244 A43 1.27797 0.00012 0.00000 0.00284 0.00284 1.28080 A44 1.32843 0.00010 0.00000 0.00189 0.00189 1.33032 A45 2.05841 0.00008 0.00000 0.00163 0.00162 2.06003 A46 0.83609 -0.00003 0.00000 0.00009 0.00009 0.83618 A47 0.76345 0.00004 0.00000 0.00032 0.00032 0.76376 A48 0.87156 -0.00005 0.00000 -0.00032 -0.00032 0.87125 A49 2.08446 0.00014 0.00000 0.00224 0.00224 2.08669 A50 2.11691 -0.00007 0.00000 -0.00103 -0.00103 2.11588 A51 2.14725 0.00006 0.00000 0.00090 0.00090 2.14815 A52 1.56820 -0.00001 0.00000 0.00007 0.00007 1.56827 A53 1.74540 0.00008 0.00000 0.00099 0.00099 1.74638 A54 1.76864 -0.00006 0.00000 -0.00046 -0.00046 1.76819 A55 2.06810 -0.00007 0.00000 -0.00107 -0.00107 2.06704 A56 1.56818 -0.00001 0.00000 0.00009 0.00009 1.56828 A57 2.14719 0.00006 0.00000 0.00089 0.00089 2.14808 A58 2.11691 -0.00006 0.00000 -0.00107 -0.00107 2.11584 A59 2.08450 0.00014 0.00000 0.00220 0.00220 2.08669 A60 1.76895 -0.00004 0.00000 -0.00042 -0.00042 1.76852 A61 1.74532 0.00007 0.00000 0.00099 0.00099 1.74631 A62 2.06806 -0.00007 0.00000 -0.00099 -0.00099 2.06707 D1 0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00065 D2 1.77834 0.00008 0.00000 0.00205 0.00205 1.78038 D3 -1.80520 0.00005 0.00000 -0.00060 -0.00060 -1.80580 D4 -0.05012 0.00004 0.00000 0.00060 0.00060 -0.04952 D5 -0.40386 0.00003 0.00000 -0.00035 -0.00035 -0.40421 D6 0.45820 -0.00001 0.00000 -0.00052 -0.00052 0.45767 D7 -1.77770 -0.00007 0.00000 -0.00198 -0.00198 -1.77969 D8 -0.00002 0.00001 0.00000 0.00007 0.00007 0.00005 D9 2.69963 -0.00002 0.00000 -0.00258 -0.00258 2.69705 D10 -1.82848 -0.00003 0.00000 -0.00138 -0.00138 -1.82985 D11 -2.18222 -0.00004 0.00000 -0.00232 -0.00232 -2.18454 D12 -1.32016 -0.00008 0.00000 -0.00250 -0.00250 -1.32266 D13 1.80645 -0.00004 0.00000 0.00058 0.00058 1.80703 D14 -2.69905 0.00004 0.00000 0.00263 0.00263 -2.69642 D15 0.00059 0.00001 0.00000 -0.00001 -0.00001 0.00058 D16 1.75568 0.00000 0.00000 0.00118 0.00118 1.75686 D17 1.40194 -0.00001 0.00000 0.00024 0.00024 1.40218 D18 2.26399 -0.00005 0.00000 0.00007 0.00007 2.26406 D19 0.05213 -0.00004 0.00000 -0.00064 -0.00064 0.05149 D20 1.82981 0.00004 0.00000 0.00141 0.00141 1.83122 D21 -1.75373 0.00001 0.00000 -0.00123 -0.00123 -1.75497 D22 0.00135 0.00000 0.00000 -0.00004 -0.00004 0.00132 D23 -0.35239 -0.00001 0.00000 -0.00098 -0.00098 -0.35337 D24 0.50967 -0.00005 0.00000 -0.00115 -0.00115 0.50851 D25 0.40482 -0.00003 0.00000 0.00031 0.00031 0.40514 D26 2.18251 0.00004 0.00000 0.00237 0.00237 2.18487 D27 -1.40104 0.00002 0.00000 -0.00028 -0.00028 -1.40132 D28 0.35405 0.00000 0.00000 0.00092 0.00092 0.35497 D29 0.00031 -0.00001 0.00000 -0.00003 -0.00003 0.00028 D30 0.86236 -0.00005 0.00000 -0.00020 -0.00020 0.86216 D31 -0.45707 0.00002 0.00000 0.00051 0.00051 -0.45656 D32 1.32061 0.00009 0.00000 0.00256 0.00256 1.32318 D33 -2.26293 0.00006 0.00000 -0.00008 -0.00008 -2.26301 D34 -0.50785 0.00005 0.00000 0.00111 0.00111 -0.50673 D35 -0.86158 0.00004 0.00000 0.00017 0.00017 -0.86141 D36 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D37 -0.00060 0.00001 0.00000 0.00005 0.00005 -0.00055 D38 2.17335 -0.00006 0.00000 -0.00074 -0.00074 2.17261 D39 2.18234 0.00007 0.00000 0.00116 0.00116 2.18350 D40 -1.92689 -0.00001 0.00000 0.00036 0.00037 -1.92653 D41 2.80306 -0.00002 0.00000 -0.00102 -0.00103 2.80203 D42 -1.30618 -0.00010 0.00000 -0.00182 -0.00182 -1.30800 D43 1.77020 -0.00012 0.00000 -0.00166 -0.00166 1.76854 D44 -2.33904 -0.00020 0.00000 -0.00245 -0.00245 -2.34149 D45 1.93667 0.00017 0.00000 0.00235 0.00235 1.93902 D46 -0.97287 -0.00012 0.00000 -0.00259 -0.00259 -0.97545 D47 1.98884 -0.00009 0.00000 -0.00181 -0.00181 1.98703 D48 -2.94796 -0.00004 0.00000 -0.00037 -0.00037 -2.94833 D49 0.01375 -0.00001 0.00000 0.00040 0.00040 0.01415 D50 0.60975 -0.00004 0.00000 0.00000 0.00000 0.60975 D51 -2.71173 0.00000 0.00000 0.00077 0.00077 -2.71095 D52 -1.98844 0.00009 0.00000 0.00181 0.00180 -1.98664 D53 0.97328 0.00013 0.00000 0.00259 0.00259 0.97587 D54 -0.01317 0.00000 0.00000 -0.00064 -0.00065 -0.01382 D55 2.94855 0.00003 0.00000 0.00014 0.00014 2.94869 D56 2.71186 0.00001 0.00000 -0.00068 -0.00068 2.71118 D57 -0.60960 0.00004 0.00000 0.00010 0.00010 -0.60950 D58 0.50115 -0.00009 0.00000 -0.00058 -0.00058 0.50057 D59 -2.17466 0.00008 0.00000 0.00096 0.00096 -2.17370 D60 -0.00060 0.00001 0.00000 0.00005 0.00005 -0.00055 D61 1.92570 0.00001 0.00000 -0.00024 -0.00025 1.92546 D62 -2.18343 -0.00006 0.00000 -0.00115 -0.00115 -2.18458 D63 1.30610 0.00010 0.00000 0.00195 0.00195 1.30805 D64 -2.80303 0.00003 0.00000 0.00104 0.00104 -2.80199 D65 2.33893 0.00019 0.00000 0.00253 0.00253 2.34147 D66 -1.77020 0.00012 0.00000 0.00162 0.00162 -1.76857 D67 -0.72508 -0.00002 0.00000 -0.00045 -0.00045 -0.72554 D68 0.00041 0.00000 0.00000 -0.00009 -0.00009 0.00032 D69 -1.07644 -0.00002 0.00000 -0.00065 -0.00065 -1.07709 D70 -2.96294 -0.00006 0.00000 -0.00118 -0.00118 -2.96412 D71 0.00031 0.00000 0.00000 -0.00003 -0.00003 0.00028 D72 0.72580 0.00001 0.00000 0.00034 0.00034 0.72614 D73 -0.35105 -0.00001 0.00000 -0.00022 -0.00022 -0.35127 D74 -2.23756 -0.00004 0.00000 -0.00075 -0.00075 -2.23831 D75 0.35186 0.00001 0.00000 0.00017 0.00017 0.35203 D76 1.07736 0.00002 0.00000 0.00054 0.00053 1.07789 D77 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D78 -1.88600 -0.00003 0.00000 -0.00055 -0.00055 -1.88655 D79 2.23828 0.00003 0.00000 0.00065 0.00065 2.23893 D80 2.96377 0.00005 0.00000 0.00102 0.00102 2.96479 D81 1.88692 0.00003 0.00000 0.00046 0.00046 1.88738 D82 0.00042 0.00000 0.00000 -0.00007 -0.00007 0.00035 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.006699 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-7.044644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261866 1.452060 0.691273 2 6 0 -0.511779 -0.383787 1.414703 3 6 0 -0.511959 -0.383510 -1.414601 4 6 0 0.262408 1.452066 -0.691316 5 1 0 -0.521590 1.997421 1.238577 6 1 0 1.200105 1.297615 1.243253 7 1 0 -0.520577 1.997464 -1.239281 8 1 0 1.200921 1.297095 -1.242642 9 1 0 -0.365237 -0.273730 -2.498220 10 1 0 -0.364586 -0.273657 2.498211 11 6 0 0.277370 -1.263044 -0.698191 12 1 0 1.041383 -1.858939 -1.222953 13 6 0 0.277591 -1.263050 0.698101 14 1 0 1.041958 -1.858669 1.222640 15 1 0 -1.506214 -0.081901 -1.051000 16 1 0 -1.506316 -0.082725 1.051448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119483 0.000000 3 C 2.898763 2.829304 0.000000 4 C 1.382589 2.899144 2.119463 0.000000 5 H 1.100347 2.387732 3.564867 2.153265 0.000000 6 H 1.099467 2.405629 3.580716 2.155385 1.858490 7 H 2.153305 3.565679 2.387435 1.100359 2.477858 8 H 2.155427 3.580528 2.405817 1.099447 3.100636 9 H 3.680282 3.917213 1.099004 2.576279 4.375640 10 H 2.575959 1.098992 3.917127 3.680261 2.601754 11 C 3.050023 2.420779 1.381978 2.715160 3.875569 12 H 3.903155 3.397884 2.150928 3.442702 4.834617 13 C 2.715164 1.381928 2.420845 3.050011 3.400216 14 H 3.442647 2.150875 3.397909 3.902805 4.161053 15 H 2.917989 2.675767 1.100781 2.368639 3.245801 16 H 2.368915 1.100771 2.675932 2.919108 2.309049 6 7 8 9 10 6 H 0.000000 7 H 3.100566 0.000000 8 H 2.485895 1.858516 0.000000 9 H 4.349487 2.601419 2.548886 0.000000 10 H 2.547955 4.376205 4.348799 4.996431 0.000000 11 C 3.343295 3.400061 2.775551 2.152160 3.407048 12 H 4.008890 4.160749 3.160125 2.473414 4.282164 13 C 2.775829 3.875755 3.342658 3.407118 2.152135 14 H 3.160310 4.834494 4.007708 4.282175 2.473400 15 H 3.806681 2.308828 3.044164 1.852856 3.733227 16 H 3.044149 3.247508 3.807345 3.733455 1.852869 11 12 13 14 15 11 C 0.000000 12 H 1.101900 0.000000 13 C 1.396292 2.151491 0.000000 14 H 2.151500 2.445593 1.101889 0.000000 15 H 2.168120 3.110898 2.763409 3.849613 0.000000 16 H 2.763317 3.849494 2.168027 3.110784 2.102448 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 1.457289 0.691881 0.251496 2 6 0 -0.383947 1.414550 -0.509953 3 6 0 -0.382495 -1.414754 -0.510151 4 6 0 1.457875 -0.690707 0.252030 5 1 0 1.997215 1.239414 -0.535556 6 1 0 1.308840 1.243794 1.190742 7 1 0 1.998296 -1.238444 -0.534557 8 1 0 1.309359 -1.242101 1.191547 9 1 0 -0.271294 -2.498328 -0.364167 10 1 0 -0.273295 2.498103 -0.363488 11 6 0 -1.257074 -0.698712 0.284996 12 1 0 -1.847671 -1.223725 1.052941 13 6 0 -1.257659 0.697580 0.285225 14 1 0 -1.848414 1.221868 1.053528 15 1 0 -0.087637 -1.051025 -1.506383 16 1 0 -0.089337 1.051422 -1.506467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797869 3.8526907 2.4504592 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 142.1778702229 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) = 0.111664223175 A.U. after 10 cycles Convg = 0.7619D-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 -0.000281771 -0.000187304 0.000496868 2 6 -0.000036671 0.000180478 0.000178562 3 6 -0.000017124 0.000127535 -0.000155438 4 6 -0.000324141 -0.000224629 -0.000497215 5 1 0.000132954 0.000123659 0.000147265 6 1 0.000007588 -0.000160300 -0.000021580 7 1 0.000144858 0.000130751 -0.000142234 8 1 0.000017056 -0.000150742 0.000020306 9 1 -0.000101172 0.000057980 0.000023366 10 1 -0.000110197 0.000047318 -0.000010537 11 6 0.000122289 0.000052677 -0.000949282 12 1 0.000080930 -0.000019347 0.000049707 13 6 0.000143152 0.000030228 0.000911926 14 1 0.000085704 -0.000029832 -0.000049802 15 1 0.000068950 0.000002080 0.000081883 16 1 0.000067596 0.000019448 -0.000083795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949282 RMS 0.000244834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000915443 RMS 0.000094974 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 --- -0.04562 0.00063 0.01243 0.02132 0.02689 Eigenvalues --- 0.02770 0.02897 0.03050 0.03815 0.03959 Eigenvalues --- 0.04752 0.04876 0.05453 0.05555 0.05862 Eigenvalues --- 0.05928 0.06062 0.06547 0.07764 0.08520 Eigenvalues --- 0.09211 0.10658 0.11730 0.12607 0.12887 Eigenvalues --- 0.13101 0.13490 0.16114 0.24995 0.25161 Eigenvalues --- 0.27478 0.28100 0.28197 0.28665 0.28985 Eigenvalues --- 0.29413 0.33430 0.33442 0.37792 0.38307 Eigenvalues --- 0.40157 0.53076 Eigenvectors required to have negative eigenvalues: R1 R13 R21 R5 D14 1 0.32138 0.31831 0.24014 0.23994 -0.19331 D9 D50 D57 D51 D56 1 0.19305 -0.17131 0.17074 -0.14959 0.14878 RFO step: Lambda0=7.485279255D-07 Lambda=-1.23261123D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02076224 RMS(Int)= 0.00068242 Iteration 2 RMS(Cart)= 0.00053010 RMS(Int)= 0.00042669 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00042669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00524 -0.00003 0.00000 0.05006 0.04989 4.05513 R2 2.61271 0.00065 0.00000 0.01081 0.01119 2.62390 R3 2.07935 0.00005 0.00000 0.00138 0.00163 2.08099 R4 2.07769 0.00006 0.00000 0.00608 0.00604 2.08373 R5 4.86786 0.00000 0.00000 0.00816 0.00787 4.87573 R6 5.13092 0.00000 0.00000 0.02428 0.02426 5.15518 R7 4.47660 -0.00006 0.00000 0.05101 0.05111 4.52771 R8 4.51216 -0.00002 0.00000 0.10818 0.10804 4.62020 R9 4.54598 -0.00004 0.00000 0.08202 0.08203 4.62801 R10 2.07679 -0.00002 0.00000 -0.00474 -0.00424 2.07255 R11 2.61147 0.00018 0.00000 0.00150 0.00162 2.61309 R12 2.08016 0.00001 0.00000 0.00040 0.00044 2.08059 R13 4.00520 -0.00003 0.00000 0.05080 0.05060 4.05580 R14 4.51160 -0.00001 0.00000 0.11132 0.11109 4.62269 R15 4.54634 -0.00004 0.00000 0.08251 0.08261 4.62895 R16 2.07682 -0.00002 0.00000 -0.00530 -0.00475 2.07207 R17 2.61156 0.00013 0.00000 0.00026 0.00035 2.61191 R18 2.08017 0.00001 0.00000 0.00056 0.00058 2.08076 R19 2.07938 0.00004 0.00000 0.00121 0.00149 2.08086 R20 2.07765 0.00007 0.00000 0.00631 0.00621 2.08386 R21 4.86846 -0.00001 0.00000 0.00308 0.00277 4.87123 R22 5.13091 -0.00001 0.00000 0.02190 0.02190 5.15281 R23 4.47608 -0.00006 0.00000 0.05419 0.05425 4.53033 R24 5.24556 -0.00010 0.00000 0.01389 0.01404 5.25960 R25 5.24503 -0.00012 0.00000 0.01430 0.01440 5.25944 R26 2.08229 0.00004 0.00000 0.00092 0.00092 2.08321 R27 2.63861 0.00092 0.00000 0.04713 0.04675 2.68536 R28 2.08227 0.00005 0.00000 0.00129 0.00129 2.08356 A1 1.91928 0.00005 0.00000 -0.00841 -0.00880 1.91048 A2 2.09171 0.00005 0.00000 0.02340 0.02277 2.11448 A3 2.09637 -0.00004 0.00000 -0.02426 -0.02412 2.07225 A4 2.34838 0.00005 0.00000 -0.00683 -0.00742 2.34096 A5 1.57331 0.00002 0.00000 0.00268 0.00260 1.57592 A6 1.72373 0.00001 0.00000 -0.02120 -0.02140 1.70232 A7 2.01253 -0.00002 0.00000 -0.01873 -0.01927 1.99326 A8 1.37961 -0.00005 0.00000 0.00567 0.00632 1.38593 A9 2.09265 0.00004 0.00000 0.03681 0.03574 2.12839 A10 1.28078 0.00004 0.00000 0.06452 0.06459 1.34537 A11 1.32973 0.00002 0.00000 0.03490 0.03527 1.36500 A12 2.05965 0.00000 0.00000 0.01998 0.01919 2.07884 A13 0.83622 0.00005 0.00000 -0.00007 -0.00007 0.83615 A14 0.76380 0.00001 0.00000 -0.00248 -0.00244 0.76136 A15 0.87117 0.00003 0.00000 -0.00965 -0.00950 0.86167 A16 0.79628 0.00002 0.00000 -0.02109 -0.02077 0.77552 A17 1.54413 -0.00003 0.00000 -0.04040 -0.03962 1.50451 A18 2.21257 -0.00002 0.00000 -0.01787 -0.01895 2.19361 A19 1.26526 0.00003 0.00000 0.03953 0.03940 1.30466 A20 1.47557 0.00005 0.00000 0.00373 0.00379 1.47936 A21 2.01336 0.00001 0.00000 0.00234 0.00153 2.01489 A22 2.09266 0.00006 0.00000 0.01408 0.01367 2.10633 A23 2.00309 0.00002 0.00000 0.00962 0.00946 2.01255 A24 2.11645 -0.00006 0.00000 -0.01336 -0.01309 2.10336 A25 0.79631 0.00002 0.00000 -0.02187 -0.02152 0.77479 A26 1.54406 -0.00004 0.00000 -0.04296 -0.04218 1.50188 A27 2.21268 -0.00002 0.00000 -0.01949 -0.02048 2.19220 A28 1.26530 0.00003 0.00000 0.04084 0.04067 1.30597 A29 1.47630 0.00005 0.00000 -0.00006 0.00007 1.47637 A30 2.01315 0.00002 0.00000 0.00339 0.00263 2.01578 A31 2.09262 0.00005 0.00000 0.01623 0.01565 2.10827 A32 2.00303 0.00002 0.00000 0.00964 0.00952 2.01255 A33 2.11652 -0.00006 0.00000 -0.01438 -0.01407 2.10244 A34 1.91890 0.00005 0.00000 -0.00591 -0.00633 1.91256 A35 2.09175 0.00005 0.00000 0.02253 0.02182 2.11358 A36 2.09647 -0.00005 0.00000 -0.02340 -0.02346 2.07301 A37 2.34796 0.00005 0.00000 -0.00372 -0.00435 2.34361 A38 1.57333 0.00003 0.00000 0.00438 0.00427 1.57760 A39 1.72294 0.00001 0.00000 -0.01856 -0.01877 1.70417 A40 2.01259 -0.00001 0.00000 -0.02045 -0.02092 1.99167 A41 1.37903 -0.00005 0.00000 0.00685 0.00746 1.38649 A42 2.09244 0.00004 0.00000 0.03817 0.03711 2.12955 A43 1.28080 0.00005 0.00000 0.06584 0.06587 1.34667 A44 1.33032 0.00002 0.00000 0.03364 0.03414 1.36446 A45 2.06003 0.00000 0.00000 0.01925 0.01862 2.07866 A46 0.83618 0.00004 0.00000 0.00076 0.00071 0.83690 A47 0.76376 0.00001 0.00000 -0.00220 -0.00217 0.76160 A48 0.87125 0.00002 0.00000 -0.01006 -0.00990 0.86134 A49 2.08669 0.00003 0.00000 0.03019 0.03039 2.11709 A50 2.11588 -0.00002 0.00000 -0.01265 -0.01338 2.10250 A51 2.14815 0.00003 0.00000 0.01581 0.01530 2.16345 A52 1.56827 -0.00003 0.00000 -0.00347 -0.00337 1.56490 A53 1.74638 0.00001 0.00000 0.01616 0.01569 1.76208 A54 1.76819 -0.00003 0.00000 -0.01111 -0.01109 1.75710 A55 2.06704 -0.00002 0.00000 -0.01280 -0.01269 2.05435 A56 1.56828 -0.00002 0.00000 -0.00359 -0.00350 1.56477 A57 2.14808 0.00003 0.00000 0.01663 0.01614 2.16421 A58 2.11584 -0.00001 0.00000 -0.01274 -0.01339 2.10245 A59 2.08669 0.00003 0.00000 0.02980 0.02995 2.11665 A60 1.76852 -0.00003 0.00000 -0.01247 -0.01242 1.75610 A61 1.74631 0.00001 0.00000 0.01717 0.01672 1.76303 A62 2.06707 -0.00002 0.00000 -0.01236 -0.01227 2.05479 D1 0.00065 0.00000 0.00000 -0.00120 -0.00122 -0.00058 D2 1.78038 0.00005 0.00000 0.05059 0.05067 1.83105 D3 -1.80580 0.00001 0.00000 -0.00889 -0.00882 -1.81462 D4 -0.04952 0.00003 0.00000 0.01615 0.01631 -0.03321 D5 -0.40421 -0.00003 0.00000 -0.00835 -0.00840 -0.41260 D6 0.45767 -0.00001 0.00000 -0.01535 -0.01547 0.44221 D7 -1.77969 -0.00005 0.00000 -0.05005 -0.05013 -1.82981 D8 0.00005 0.00000 0.00000 0.00174 0.00177 0.00182 D9 2.69705 -0.00004 0.00000 -0.05774 -0.05772 2.63933 D10 -1.82985 -0.00001 0.00000 -0.03270 -0.03260 -1.86245 D11 -2.18454 -0.00008 0.00000 -0.05720 -0.05730 -2.24184 D12 -1.32266 -0.00006 0.00000 -0.06420 -0.06437 -1.38703 D13 1.80703 -0.00002 0.00000 0.00453 0.00451 1.81154 D14 -2.69642 0.00003 0.00000 0.05632 0.05640 -2.64002 D15 0.00058 0.00000 0.00000 -0.00316 -0.00309 -0.00251 D16 1.75686 0.00002 0.00000 0.02189 0.02204 1.77890 D17 1.40218 -0.00005 0.00000 -0.00262 -0.00267 1.39951 D18 2.26406 -0.00003 0.00000 -0.00962 -0.00973 2.25432 D19 0.05149 -0.00004 0.00000 -0.01917 -0.01933 0.03216 D20 1.83122 0.00002 0.00000 0.03261 0.03257 1.86379 D21 -1.75497 -0.00002 0.00000 -0.02686 -0.02692 -1.78189 D22 0.00132 0.00000 0.00000 -0.00182 -0.00179 -0.00048 D23 -0.35337 -0.00007 0.00000 -0.02632 -0.02650 -0.37987 D24 0.50851 -0.00005 0.00000 -0.03333 -0.03357 0.47495 D25 0.40514 0.00003 0.00000 0.00638 0.00638 0.41151 D26 2.18487 0.00009 0.00000 0.05817 0.05827 2.24314 D27 -1.40132 0.00005 0.00000 -0.00131 -0.00122 -1.40254 D28 0.35497 0.00007 0.00000 0.02373 0.02391 0.37887 D29 0.00028 0.00000 0.00000 -0.00077 -0.00080 -0.00052 D30 0.86216 0.00002 0.00000 -0.00777 -0.00787 0.85430 D31 -0.45656 0.00000 0.00000 0.01295 0.01301 -0.44355 D32 1.32318 0.00006 0.00000 0.06473 0.06490 1.38808 D33 -2.26301 0.00002 0.00000 0.00526 0.00542 -2.25760 D34 -0.50673 0.00004 0.00000 0.03030 0.03054 -0.47619 D35 -0.86141 -0.00003 0.00000 0.00580 0.00584 -0.85558 D36 0.00047 -0.00001 0.00000 -0.00121 -0.00123 -0.00077 D37 -0.00055 0.00000 0.00000 0.00151 0.00154 0.00099 D38 2.17261 -0.00003 0.00000 -0.00967 -0.00978 2.16283 D39 2.18350 0.00009 0.00000 0.04703 0.04793 2.23143 D40 -1.92653 0.00006 0.00000 0.03585 0.03661 -1.88992 D41 2.80203 -0.00004 0.00000 -0.02529 -0.02579 2.77624 D42 -1.30800 -0.00007 0.00000 -0.03648 -0.03712 -1.34511 D43 1.76854 -0.00001 0.00000 -0.02711 -0.02753 1.74101 D44 -2.34149 -0.00004 0.00000 -0.03829 -0.03885 -2.38034 D45 1.93902 0.00002 0.00000 0.03642 0.03723 1.97625 D46 -0.97545 -0.00001 0.00000 -0.06285 -0.06177 -1.03722 D47 1.98703 -0.00002 0.00000 -0.03338 -0.03207 1.95496 D48 -2.94833 0.00000 0.00000 0.00232 0.00261 -2.94572 D49 0.01415 0.00000 0.00000 0.03179 0.03231 0.04646 D50 0.60975 -0.00003 0.00000 -0.02892 -0.02874 0.58100 D51 -2.71095 -0.00004 0.00000 0.00055 0.00095 -2.71001 D52 -1.98664 0.00003 0.00000 0.03382 0.03249 -1.95415 D53 0.97587 0.00002 0.00000 0.06355 0.06245 1.03832 D54 -0.01382 0.00000 0.00000 -0.03462 -0.03519 -0.04901 D55 2.94869 -0.00001 0.00000 -0.00488 -0.00522 2.94347 D56 2.71118 0.00004 0.00000 -0.00016 -0.00061 2.71057 D57 -0.60950 0.00003 0.00000 0.02958 0.02936 -0.58014 D58 0.50057 0.00002 0.00000 -0.00902 -0.00963 0.49094 D59 -2.17370 0.00003 0.00000 0.01351 0.01366 -2.16004 D60 -0.00055 0.00000 0.00000 0.00151 0.00154 0.00099 D61 1.92546 -0.00006 0.00000 -0.03269 -0.03350 1.89196 D62 -2.18458 -0.00009 0.00000 -0.04470 -0.04562 -2.23020 D63 1.30805 0.00007 0.00000 0.03799 0.03864 1.34669 D64 -2.80199 0.00004 0.00000 0.02598 0.02652 -2.77546 D65 2.34147 0.00005 0.00000 0.04006 0.04063 2.38210 D66 -1.76857 0.00002 0.00000 0.02806 0.02851 -1.74006 D67 -0.72554 0.00001 0.00000 -0.02309 -0.02316 -0.74869 D68 0.00032 0.00000 0.00000 -0.00219 -0.00221 -0.00189 D69 -1.07709 -0.00001 0.00000 -0.02765 -0.02758 -1.10467 D70 -2.96412 0.00000 0.00000 -0.03556 -0.03512 -2.99924 D71 0.00028 0.00000 0.00000 -0.00077 -0.00078 -0.00050 D72 0.72614 -0.00002 0.00000 0.02013 0.02016 0.74630 D73 -0.35127 -0.00002 0.00000 -0.00533 -0.00521 -0.35648 D74 -2.23831 -0.00001 0.00000 -0.01324 -0.01275 -2.25106 D75 0.35203 0.00003 0.00000 0.00321 0.00310 0.35514 D76 1.07789 0.00001 0.00000 0.02411 0.02405 1.10194 D77 0.00048 0.00000 0.00000 -0.00135 -0.00132 -0.00084 D78 -1.88655 0.00001 0.00000 -0.00926 -0.00886 -1.89542 D79 2.23893 0.00001 0.00000 0.01061 0.01009 2.24902 D80 2.96479 -0.00001 0.00000 0.03151 0.03104 2.99583 D81 1.88738 -0.00001 0.00000 0.00605 0.00567 1.89305 D82 0.00035 0.00000 0.00000 -0.00186 -0.00187 -0.00153 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.079199 0.001800 NO RMS Displacement 0.020890 0.001200 NO Predicted change in Energy=-7.419585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257541 1.461448 0.694346 2 6 0 -0.529978 -0.401562 1.411162 3 6 0 -0.529935 -0.403103 -1.411643 4 6 0 0.256811 1.460386 -0.694162 5 1 0 -0.487571 2.038537 1.263945 6 1 0 1.212581 1.309066 1.224007 7 1 0 -0.488211 2.038239 -1.262975 8 1 0 1.211335 1.309643 -1.225365 9 1 0 -0.405970 -0.263764 -2.492158 10 1 0 -0.406497 -0.265682 2.492433 11 6 0 0.291175 -1.266095 -0.710645 12 1 0 1.058755 -1.869135 -1.222918 13 6 0 0.290529 -1.266307 0.710388 14 1 0 1.056670 -1.870633 1.223692 15 1 0 -1.516166 -0.121879 -1.010821 16 1 0 -1.515724 -0.118451 1.010716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.145884 0.000000 3 C 2.920934 2.822806 0.000000 4 C 1.388509 2.918609 2.146238 0.000000 5 H 1.101211 2.444904 3.622454 2.173142 0.000000 6 H 1.102662 2.449038 3.593680 2.148434 1.850470 7 H 2.172542 3.620136 2.446221 1.101145 2.526920 8 H 2.148967 3.593282 2.449534 1.102731 3.100682 9 H 3.683804 3.907720 1.096492 2.577743 4.406309 10 H 2.580125 1.096749 3.908444 3.684248 2.612506 11 C 3.068325 2.433881 1.382163 2.726747 3.927600 12 H 3.925637 3.408259 2.169978 3.465315 4.883187 13 C 2.728002 1.382788 2.433372 3.067369 3.440038 14 H 3.467214 2.170430 3.408218 3.926019 4.203321 15 H 2.925842 2.629980 1.101089 2.397349 3.301510 16 H 2.395963 1.101001 2.630710 2.922536 2.402878 6 7 8 9 10 6 H 0.000000 7 H 3.099914 0.000000 8 H 2.449373 1.849520 0.000000 9 H 4.347803 2.610914 2.587672 0.000000 10 H 2.590396 4.406566 4.349834 4.984592 0.000000 11 C 3.350123 3.439642 2.783174 2.159738 3.427431 12 H 4.013984 4.202652 3.182439 2.516666 4.303704 13 C 2.783260 3.926911 3.351200 3.427318 2.159348 14 H 3.183519 4.883590 4.016959 4.304520 2.515239 15 H 3.806326 2.405490 3.087805 1.856616 3.677613 16 H 3.086575 3.297995 3.804782 3.677336 1.856757 11 12 13 14 15 11 C 0.000000 12 H 1.102389 0.000000 13 C 1.421033 2.165928 0.000000 14 H 2.166359 2.446612 1.102571 0.000000 15 H 2.160050 3.118992 2.745255 3.830232 0.000000 16 H 2.746826 3.831705 2.161093 3.119730 2.021541 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 1.472203 0.690550 0.245535 2 6 0 -0.396038 1.412278 -0.524922 3 6 0 -0.404963 -1.410514 -0.524942 4 6 0 1.467502 -0.697950 0.244777 5 1 0 2.043953 1.258676 -0.504798 6 1 0 1.329933 1.220559 1.201942 7 1 0 2.037039 -1.268234 -0.505506 8 1 0 1.324091 -1.228806 1.200622 9 1 0 -0.267325 -2.491396 -0.402285 10 1 0 -0.256208 2.493184 -0.402656 11 6 0 -1.258585 -0.707303 0.304032 12 1 0 -1.855930 -1.218037 1.077073 13 6 0 -1.255086 0.713725 0.303428 14 1 0 -1.851047 1.228569 1.075069 15 1 0 -0.131707 -1.010378 -1.513688 16 1 0 -0.122987 1.011144 -1.513222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3475861 3.7839442 2.4300007 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 141.7352232256 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) = 0.113074051444 A.U. after 13 cycles Convg = 0.7539D-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 0.003436026 0.005361032 -0.011242985 2 6 0.005621477 -0.005457560 -0.004009328 3 6 0.005230890 -0.004788510 0.003967569 4 6 0.003481344 0.005826257 0.011176306 5 1 -0.001646723 -0.003895175 -0.001901119 6 1 -0.002510834 -0.002886811 0.000200972 7 1 -0.001792604 -0.003942854 0.001838559 8 1 -0.002509535 -0.003012483 -0.000086677 9 1 -0.000024684 -0.000855728 -0.000942145 10 1 -0.000041151 -0.000710309 0.000771042 11 6 -0.004316002 0.002301756 0.016567583 12 1 -0.000877305 0.002638110 -0.000164713 13 6 -0.004636133 0.002730553 -0.016198755 14 1 -0.000963038 0.002734051 0.000074232 15 1 0.000772262 0.002005601 -0.001158059 16 1 0.000776011 0.001952072 0.001107517 ------------------------------------------------------------------- Cartesian Forces: Max 0.016567583 RMS 0.004948406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018079510 RMS 0.001936464 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 --- -0.04615 0.01230 0.01343 0.02151 0.02613 Eigenvalues --- 0.02724 0.02820 0.03072 0.03723 0.04007 Eigenvalues --- 0.04674 0.04868 0.05430 0.05569 0.05846 Eigenvalues --- 0.05865 0.06089 0.06578 0.07733 0.08463 Eigenvalues --- 0.09137 0.10558 0.11680 0.12638 0.12938 Eigenvalues --- 0.13106 0.13548 0.16143 0.25152 0.25309 Eigenvalues --- 0.27393 0.28228 0.28251 0.28542 0.29101 Eigenvalues --- 0.29227 0.33430 0.33453 0.37959 0.38650 Eigenvalues --- 0.40314 0.54058 Eigenvectors required to have negative eigenvalues: R1 R13 R5 R21 R8 1 0.34435 0.34033 0.24027 0.23664 0.18651 R14 D50 D57 D14 R9 1 0.18451 -0.17813 0.17763 -0.15218 0.15162 RFO step: Lambda0=3.562013640D-04 Lambda=-2.82006203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01683292 RMS(Int)= 0.00044447 Iteration 2 RMS(Cart)= 0.00033770 RMS(Int)= 0.00027272 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00027272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05513 0.00054 0.00000 -0.04540 -0.04550 4.00963 R2 2.62390 -0.01312 0.00000 -0.01044 -0.01021 2.61369 R3 2.08099 -0.00197 0.00000 -0.00180 -0.00168 2.07931 R4 2.08373 -0.00118 0.00000 -0.00514 -0.00518 2.07855 R5 4.87573 0.00021 0.00000 -0.00922 -0.00938 4.86635 R6 5.15518 -0.00132 0.00000 -0.02410 -0.02413 5.13105 R7 4.52771 -0.00061 0.00000 -0.04416 -0.04410 4.48361 R8 4.62020 -0.00008 0.00000 -0.08801 -0.08808 4.53212 R9 4.62801 -0.00081 0.00000 -0.06974 -0.06973 4.55828 R10 2.07255 0.00059 0.00000 0.00366 0.00398 2.07653 R11 2.61309 -0.00568 0.00000 -0.00202 -0.00192 2.61117 R12 2.08059 -0.00012 0.00000 -0.00044 -0.00042 2.08017 R13 4.05580 0.00047 0.00000 -0.04588 -0.04601 4.00979 R14 4.62269 -0.00020 0.00000 -0.09025 -0.09037 4.53232 R15 4.62895 -0.00087 0.00000 -0.07003 -0.06996 4.55899 R16 2.07207 0.00065 0.00000 0.00407 0.00443 2.07650 R17 2.61191 -0.00505 0.00000 -0.00089 -0.00080 2.61110 R18 2.08076 -0.00018 0.00000 -0.00057 -0.00055 2.08020 R19 2.08086 -0.00179 0.00000 -0.00163 -0.00151 2.07936 R20 2.08386 -0.00120 0.00000 -0.00530 -0.00537 2.07849 R21 4.87123 0.00033 0.00000 -0.00510 -0.00528 4.86595 R22 5.15281 -0.00122 0.00000 -0.02216 -0.02218 5.13062 R23 4.53033 -0.00061 0.00000 -0.04638 -0.04634 4.48399 R24 5.25960 -0.00053 0.00000 -0.01535 -0.01527 5.24433 R25 5.25944 -0.00038 0.00000 -0.01532 -0.01527 5.24417 R26 2.08321 -0.00198 0.00000 -0.00159 -0.00159 2.08162 R27 2.68536 -0.01808 0.00000 -0.04399 -0.04422 2.64114 R28 2.08356 -0.00213 0.00000 -0.00194 -0.00194 2.08162 A1 1.91048 -0.00102 0.00000 0.00690 0.00665 1.91713 A2 2.11448 -0.00014 0.00000 -0.01809 -0.01842 2.09606 A3 2.07225 0.00061 0.00000 0.01903 0.01912 2.09137 A4 2.34096 -0.00089 0.00000 0.00634 0.00596 2.34692 A5 1.57592 -0.00041 0.00000 -0.00255 -0.00261 1.57331 A6 1.70232 -0.00023 0.00000 0.01702 0.01688 1.71921 A7 1.99326 0.00013 0.00000 0.01541 0.01508 2.00834 A8 1.38593 0.00031 0.00000 -0.00431 -0.00391 1.38202 A9 2.12839 -0.00101 0.00000 -0.02543 -0.02611 2.10227 A10 1.34537 -0.00065 0.00000 -0.05033 -0.05028 1.29510 A11 1.36500 -0.00058 0.00000 -0.02798 -0.02774 1.33726 A12 2.07884 -0.00053 0.00000 -0.01384 -0.01437 2.06448 A13 0.83615 -0.00081 0.00000 0.00071 0.00072 0.83687 A14 0.76136 -0.00026 0.00000 0.00220 0.00222 0.76358 A15 0.86167 -0.00071 0.00000 0.00837 0.00848 0.87016 A16 0.77552 -0.00050 0.00000 0.01664 0.01685 0.79236 A17 1.50451 0.00010 0.00000 0.03156 0.03202 1.53653 A18 2.19361 0.00038 0.00000 0.01638 0.01573 2.20935 A19 1.30466 -0.00109 0.00000 -0.03070 -0.03079 1.27387 A20 1.47936 -0.00037 0.00000 -0.00223 -0.00219 1.47717 A21 2.01489 -0.00090 0.00000 0.00069 0.00016 2.01505 A22 2.10633 0.00033 0.00000 -0.01081 -0.01109 2.09524 A23 2.01255 -0.00145 0.00000 -0.00894 -0.00905 2.00350 A24 2.10336 0.00110 0.00000 0.01117 0.01132 2.11467 A25 0.77479 -0.00048 0.00000 0.01720 0.01742 0.79222 A26 1.50188 0.00019 0.00000 0.03366 0.03412 1.53600 A27 2.19220 0.00032 0.00000 0.01750 0.01691 2.20911 A28 1.30597 -0.00109 0.00000 -0.03164 -0.03175 1.27422 A29 1.47637 -0.00035 0.00000 0.00063 0.00071 1.47708 A30 2.01578 -0.00086 0.00000 -0.00016 -0.00067 2.01511 A31 2.10827 0.00033 0.00000 -0.01236 -0.01275 2.09552 A32 2.01255 -0.00140 0.00000 -0.00898 -0.00908 2.00347 A33 2.10244 0.00104 0.00000 0.01198 0.01215 2.11459 A34 1.91256 -0.00102 0.00000 0.00496 0.00470 1.91726 A35 2.11358 -0.00007 0.00000 -0.01727 -0.01765 2.09593 A36 2.07301 0.00065 0.00000 0.01852 0.01849 2.09149 A37 2.34361 -0.00089 0.00000 0.00394 0.00353 2.34714 A38 1.57760 -0.00055 0.00000 -0.00390 -0.00397 1.57363 A39 1.70417 -0.00019 0.00000 0.01501 0.01489 1.71906 A40 1.99167 0.00005 0.00000 0.01673 0.01646 2.00813 A41 1.38649 0.00027 0.00000 -0.00508 -0.00471 1.38178 A42 2.12955 -0.00095 0.00000 -0.02650 -0.02717 2.10238 A43 1.34667 -0.00073 0.00000 -0.05134 -0.05131 1.29536 A44 1.36446 -0.00064 0.00000 -0.02712 -0.02679 1.33767 A45 2.07866 -0.00055 0.00000 -0.01343 -0.01385 2.06480 A46 0.83690 -0.00070 0.00000 0.00012 0.00010 0.83699 A47 0.76160 -0.00026 0.00000 0.00197 0.00199 0.76359 A48 0.86134 -0.00061 0.00000 0.00870 0.00881 0.87016 A49 2.11709 -0.00089 0.00000 -0.02535 -0.02523 2.09186 A50 2.10250 0.00068 0.00000 0.01104 0.01056 2.11306 A51 2.16345 -0.00080 0.00000 -0.01249 -0.01284 2.15061 A52 1.56490 0.00051 0.00000 0.00317 0.00323 1.56812 A53 1.76208 -0.00063 0.00000 -0.01303 -0.01335 1.74872 A54 1.75710 0.00065 0.00000 0.00943 0.00946 1.76656 A55 2.05435 0.00020 0.00000 0.01117 0.01126 2.06561 A56 1.56477 0.00045 0.00000 0.00329 0.00335 1.56812 A57 2.16421 -0.00080 0.00000 -0.01310 -0.01344 2.15077 A58 2.10245 0.00062 0.00000 0.01110 0.01067 2.11312 A59 2.11665 -0.00085 0.00000 -0.02505 -0.02495 2.09169 A60 1.75610 0.00056 0.00000 0.01045 0.01050 1.76660 A61 1.76303 -0.00064 0.00000 -0.01382 -0.01414 1.74890 A62 2.05479 0.00022 0.00000 0.01084 0.01091 2.06570 D1 -0.00058 0.00005 0.00000 0.00090 0.00089 0.00031 D2 1.83105 -0.00055 0.00000 -0.03874 -0.03867 1.79238 D3 -1.81462 0.00088 0.00000 0.00645 0.00649 -1.80813 D4 -0.03321 -0.00011 0.00000 -0.01312 -0.01303 -0.04624 D5 -0.41260 0.00111 0.00000 0.00630 0.00626 -0.40635 D6 0.44221 0.00041 0.00000 0.01284 0.01276 0.45497 D7 -1.82981 0.00059 0.00000 0.03816 0.03809 -1.79172 D8 0.00182 -0.00001 0.00000 -0.00148 -0.00147 0.00035 D9 2.63933 0.00142 0.00000 0.04370 0.04370 2.68302 D10 -1.86245 0.00044 0.00000 0.02413 0.02418 -1.83827 D11 -2.24184 0.00165 0.00000 0.04355 0.04346 -2.19838 D12 -1.38703 0.00095 0.00000 0.05009 0.04997 -1.33706 D13 1.81154 -0.00080 0.00000 -0.00333 -0.00334 1.80819 D14 -2.64002 -0.00140 0.00000 -0.04297 -0.04290 -2.68292 D15 -0.00251 0.00003 0.00000 0.00221 0.00226 -0.00025 D16 1.77890 -0.00096 0.00000 -0.01736 -0.01726 1.76164 D17 1.39951 0.00026 0.00000 0.00206 0.00202 1.40153 D18 2.25432 -0.00044 0.00000 0.00860 0.00853 2.26285 D19 0.03216 0.00012 0.00000 0.01521 0.01511 0.04727 D20 1.86379 -0.00048 0.00000 -0.02443 -0.02444 1.83935 D21 -1.78189 0.00095 0.00000 0.02076 0.02072 -1.76117 D22 -0.00048 -0.00004 0.00000 0.00118 0.00120 0.00072 D23 -0.37987 0.00118 0.00000 0.02060 0.02048 -0.35939 D24 0.47495 0.00048 0.00000 0.02714 0.02699 0.50193 D25 0.41151 -0.00107 0.00000 -0.00480 -0.00479 0.40672 D26 2.24314 -0.00167 0.00000 -0.04444 -0.04435 2.19879 D27 -1.40254 -0.00024 0.00000 0.00075 0.00081 -1.40173 D28 0.37887 -0.00123 0.00000 -0.01883 -0.01871 0.36017 D29 -0.00052 -0.00001 0.00000 0.00059 0.00058 0.00006 D30 0.85430 -0.00071 0.00000 0.00713 0.00708 0.86138 D31 -0.44355 -0.00031 0.00000 -0.01101 -0.01097 -0.45452 D32 1.38808 -0.00091 0.00000 -0.05065 -0.05053 1.33755 D33 -2.25760 0.00052 0.00000 -0.00547 -0.00537 -2.26296 D34 -0.47619 -0.00047 0.00000 -0.02504 -0.02489 -0.50107 D35 -0.85558 0.00075 0.00000 -0.00562 -0.00560 -0.86118 D36 -0.00077 0.00005 0.00000 0.00092 0.00090 0.00014 D37 0.00099 0.00003 0.00000 -0.00113 -0.00111 -0.00011 D38 2.16283 0.00032 0.00000 0.00963 0.00956 2.17238 D39 2.23143 -0.00097 0.00000 -0.03870 -0.03813 2.19330 D40 -1.88992 -0.00068 0.00000 -0.02794 -0.02747 -1.91739 D41 2.77624 0.00057 0.00000 0.02074 0.02039 2.79662 D42 -1.34511 0.00086 0.00000 0.03149 0.03105 -1.31406 D43 1.74101 0.00019 0.00000 0.02246 0.02217 1.76318 D44 -2.38034 0.00048 0.00000 0.03322 0.03283 -2.34751 D45 1.97625 -0.00044 0.00000 -0.02999 -0.02946 1.94680 D46 -1.03722 0.00021 0.00000 0.04776 0.04842 -0.98880 D47 1.95496 0.00013 0.00000 0.02384 0.02469 1.97965 D48 -2.94572 -0.00061 0.00000 -0.00397 -0.00379 -2.94951 D49 0.04646 -0.00068 0.00000 -0.02789 -0.02752 0.01893 D50 0.58100 -0.00024 0.00000 0.02395 0.02405 0.60505 D51 -2.71001 -0.00032 0.00000 0.00003 0.00032 -2.70968 D52 -1.95415 -0.00019 0.00000 -0.02406 -0.02492 -1.97907 D53 1.03832 -0.00026 0.00000 -0.04823 -0.04889 0.98943 D54 -0.04901 0.00070 0.00000 0.03031 0.02989 -0.01911 D55 2.94347 0.00064 0.00000 0.00614 0.00592 2.94939 D56 2.71057 0.00033 0.00000 -0.00026 -0.00058 2.70999 D57 -0.58014 0.00027 0.00000 -0.02443 -0.02455 -0.60469 D58 0.49094 -0.00079 0.00000 0.00846 0.00808 0.49901 D59 -2.16004 -0.00027 0.00000 -0.01249 -0.01239 -2.17243 D60 0.00099 0.00003 0.00000 -0.00113 -0.00111 -0.00011 D61 1.89196 0.00072 0.00000 0.02579 0.02528 1.91724 D62 -2.23020 0.00102 0.00000 0.03716 0.03657 -2.19363 D63 1.34669 -0.00087 0.00000 -0.03262 -0.03216 1.31453 D64 -2.77546 -0.00056 0.00000 -0.02126 -0.02088 -2.79634 D65 2.38210 -0.00058 0.00000 -0.03456 -0.03417 2.34793 D66 -1.74006 -0.00028 0.00000 -0.02320 -0.02288 -1.76294 D67 -0.74869 -0.00040 0.00000 0.01870 0.01865 -0.73005 D68 -0.00189 0.00000 0.00000 0.00164 0.00163 -0.00026 D69 -1.10467 -0.00017 0.00000 0.02181 0.02184 -1.08282 D70 -2.99924 0.00017 0.00000 0.02775 0.02803 -2.97122 D71 -0.00050 -0.00001 0.00000 0.00057 0.00056 0.00006 D72 0.74630 0.00039 0.00000 -0.01649 -0.01645 0.72985 D73 -0.35648 0.00022 0.00000 0.00368 0.00376 -0.35272 D74 -2.25106 0.00055 0.00000 0.00963 0.00994 -2.24111 D75 0.35514 -0.00028 0.00000 -0.00219 -0.00226 0.35287 D76 1.10194 0.00013 0.00000 -0.01926 -0.01928 1.08266 D77 -0.00084 -0.00005 0.00000 0.00092 0.00094 0.00010 D78 -1.89542 0.00029 0.00000 0.00686 0.00712 -1.88830 D79 2.24902 -0.00056 0.00000 -0.00769 -0.00803 2.24099 D80 2.99583 -0.00015 0.00000 -0.02475 -0.02505 2.97078 D81 1.89305 -0.00032 0.00000 -0.00458 -0.00483 1.88822 D82 -0.00153 0.00001 0.00000 0.00136 0.00135 -0.00018 Item Value Threshold Converged? Maximum Force 0.018080 0.000450 NO RMS Force 0.001936 0.000300 NO Maximum Displacement 0.062614 0.001800 NO RMS Displacement 0.016778 0.001200 NO Predicted change in Energy=-1.363574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260592 1.452283 0.691544 2 6 0 -0.514914 -0.386652 1.411933 3 6 0 -0.515088 -0.386787 -1.411955 4 6 0 0.260785 1.452090 -0.691561 5 1 0 -0.514145 2.005695 1.243110 6 1 0 1.202252 1.298511 1.238769 7 1 0 -0.513685 2.005679 -1.243379 8 1 0 1.202539 1.298420 -1.238587 9 1 0 -0.373718 -0.272194 -2.495616 10 1 0 -0.373363 -0.272481 2.495634 11 6 0 0.280682 -1.262837 -0.698873 12 1 0 1.044857 -1.859345 -1.221958 13 6 0 0.280649 -1.262867 0.698758 14 1 0 1.044655 -1.859503 1.221939 15 1 0 -1.508433 -0.089756 -1.042104 16 1 0 -1.508319 -0.089547 1.042347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.121804 0.000000 3 C 2.899752 2.823888 0.000000 4 C 1.383105 2.899547 2.121889 0.000000 5 H 1.100322 2.398296 3.573981 2.156374 0.000000 6 H 1.099920 2.412140 3.579919 2.153165 1.856379 7 H 2.156311 3.574064 2.398398 1.100348 2.486489 8 H 2.153216 3.579716 2.412513 1.099887 3.099365 9 H 3.678880 3.911775 1.098835 2.574949 4.380248 10 H 2.575160 1.098854 3.911829 3.678927 2.603598 11 C 3.050498 2.419954 1.381737 2.715010 3.884115 12 H 3.904285 3.396925 2.153590 3.444081 4.842064 13 C 2.715233 1.381772 2.419881 3.050307 3.407567 14 H 3.444415 2.153519 3.396923 3.904176 4.167740 15 H 2.917682 2.664118 1.100796 2.372826 3.256029 16 H 2.372625 1.100781 2.664293 2.917673 2.327816 6 7 8 9 10 6 H 0.000000 7 H 3.099287 0.000000 8 H 2.477356 1.856249 0.000000 9 H 4.347002 2.603150 2.555687 0.000000 10 H 2.555443 4.380631 4.346907 4.991251 0.000000 11 C 3.341295 3.407448 2.775094 2.153578 3.407852 12 H 4.006496 4.167484 3.161743 2.480647 4.283687 13 C 2.775179 3.884103 3.341164 3.407882 2.153453 14 H 3.161989 4.842091 4.006444 4.283871 2.480265 15 H 3.804929 2.328280 3.052050 1.852987 3.719861 16 H 3.051636 3.256350 3.804979 3.719928 1.853007 11 12 13 14 15 11 C 0.000000 12 H 1.101546 0.000000 13 C 1.397632 2.151500 0.000000 14 H 2.151555 2.443898 1.101544 0.000000 15 H 2.166762 3.111765 2.758189 3.843977 0.000000 16 H 2.758438 3.844213 2.166827 3.111700 2.084451 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 1.458621 0.691098 0.250458 2 6 0 -0.385215 1.412071 -0.512769 3 6 0 -0.386250 -1.411817 -0.512931 4 6 0 1.457991 -0.692007 0.250657 5 1 0 2.007029 1.242487 -0.527955 6 1 0 1.311308 1.238373 1.193120 7 1 0 2.006226 -1.244002 -0.527486 8 1 0 1.310431 -1.238983 1.193417 9 1 0 -0.271060 -2.495515 -0.372325 10 1 0 -0.269759 2.495735 -0.371986 11 6 0 -1.256745 -0.698456 0.288661 12 1 0 -1.848310 -1.221350 1.056799 13 6 0 -1.256331 0.699175 0.288624 14 1 0 -1.847692 1.222548 1.056590 15 1 0 -0.095733 -1.042062 -1.508237 16 1 0 -0.094861 1.042389 -1.508132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3829556 3.8449929 2.4515916 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 142.1581402178 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) = 0.111687473396 A.U. after 12 cycles Convg = 0.5485D-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 0.000180876 0.000246483 0.000021067 2 6 0.000438638 0.000720260 0.000368259 3 6 0.000435209 0.000783032 -0.000363907 4 6 0.000134086 0.000321136 -0.000026227 5 1 -0.000308112 -0.000544025 -0.000162101 6 1 -0.000287915 -0.000618230 0.000111269 7 1 -0.000312601 -0.000562522 0.000163742 8 1 -0.000270756 -0.000645606 -0.000110065 9 1 -0.000060920 -0.000143852 -0.000014676 10 1 -0.000066965 -0.000122050 0.000007109 11 6 -0.000193713 -0.000219907 0.000331577 12 1 0.000156793 0.000222566 -0.000254643 13 6 -0.000203709 -0.000189007 -0.000309904 14 1 0.000165665 0.000220459 0.000244418 15 1 0.000099641 0.000265730 -0.000107930 16 1 0.000093782 0.000265533 0.000102012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783032 RMS 0.000313087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270948 RMS 0.000088375 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 --- -0.04473 0.01240 0.01287 0.01825 0.02141 Eigenvalues --- 0.02700 0.02796 0.03052 0.03705 0.03969 Eigenvalues --- 0.04737 0.04852 0.05451 0.05563 0.05863 Eigenvalues --- 0.05911 0.06067 0.06553 0.07760 0.08460 Eigenvalues --- 0.09197 0.10633 0.11713 0.12602 0.12898 Eigenvalues --- 0.13096 0.13496 0.16117 0.25012 0.25179 Eigenvalues --- 0.27449 0.28114 0.28199 0.28622 0.28992 Eigenvalues --- 0.29352 0.33430 0.33445 0.37886 0.38736 Eigenvalues --- 0.40132 0.54272 Eigenvectors required to have negative eigenvalues: R1 R13 R5 R21 D50 1 0.34050 0.33742 0.23619 0.23247 -0.18361 D57 R8 R14 D14 D9 1 0.18303 0.18142 0.18026 -0.15561 0.15505 RFO step: Lambda0=5.616271119D-07 Lambda=-7.04322497D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00374434 RMS(Int)= 0.00001812 Iteration 2 RMS(Cart)= 0.00001293 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00963 -0.00008 0.00000 -0.00378 -0.00379 4.00584 R2 2.61369 0.00013 0.00000 -0.00038 -0.00038 2.61331 R3 2.07931 -0.00003 0.00000 0.00012 0.00012 2.07943 R4 2.07855 0.00004 0.00000 -0.00056 -0.00056 2.07799 R5 4.86635 0.00004 0.00000 0.00355 0.00354 4.86989 R6 5.13105 -0.00006 0.00000 -0.00351 -0.00351 5.12754 R7 4.48361 -0.00014 0.00000 -0.01108 -0.01107 4.47254 R8 4.53212 -0.00024 0.00000 -0.01763 -0.01764 4.51449 R9 4.55828 -0.00026 0.00000 -0.01594 -0.01594 4.54234 R10 2.07653 -0.00007 0.00000 0.00008 0.00010 2.07663 R11 2.61117 0.00021 0.00000 0.00035 0.00035 2.61152 R12 2.08017 0.00001 0.00000 0.00007 0.00007 2.08024 R13 4.00979 -0.00009 0.00000 -0.00359 -0.00359 4.00620 R14 4.53232 -0.00025 0.00000 -0.01789 -0.01790 4.51442 R15 4.55899 -0.00027 0.00000 -0.01589 -0.01589 4.54310 R16 2.07650 -0.00008 0.00000 0.00011 0.00013 2.07663 R17 2.61110 0.00022 0.00000 0.00042 0.00042 2.61152 R18 2.08020 0.00001 0.00000 0.00004 0.00004 2.08025 R19 2.07936 -0.00003 0.00000 0.00006 0.00007 2.07943 R20 2.07849 0.00005 0.00000 -0.00051 -0.00051 2.07797 R21 4.86595 0.00005 0.00000 0.00455 0.00453 4.87048 R22 5.13062 -0.00005 0.00000 -0.00309 -0.00309 5.12754 R23 4.48399 -0.00015 0.00000 -0.01143 -0.01142 4.47257 R24 5.24433 -0.00018 0.00000 -0.00959 -0.00959 5.23474 R25 5.24417 -0.00017 0.00000 -0.00961 -0.00961 5.23456 R26 2.08162 0.00011 0.00000 0.00099 0.00099 2.08261 R27 2.64114 0.00025 0.00000 0.00139 0.00138 2.64252 R28 2.08162 0.00011 0.00000 0.00101 0.00101 2.08263 A1 1.91713 0.00008 0.00000 0.00222 0.00221 1.91933 A2 2.09606 -0.00006 0.00000 -0.00230 -0.00233 2.09374 A3 2.09137 0.00007 0.00000 0.00440 0.00439 2.09576 A4 2.34692 0.00005 0.00000 0.00135 0.00134 2.34826 A5 1.57331 0.00002 0.00000 0.00029 0.00029 1.57360 A6 1.71921 0.00009 0.00000 0.00366 0.00366 1.72287 A7 2.00834 0.00004 0.00000 0.00330 0.00326 2.01159 A8 1.38202 -0.00003 0.00000 -0.00352 -0.00350 1.37853 A9 2.10227 -0.00003 0.00000 -0.00780 -0.00782 2.09446 A10 1.29510 -0.00014 0.00000 -0.01205 -0.01205 1.28305 A11 1.33726 -0.00011 0.00000 -0.00800 -0.00799 1.32927 A12 2.06448 -0.00011 0.00000 -0.00632 -0.00632 2.05815 A13 0.83687 0.00004 0.00000 -0.00011 -0.00011 0.83676 A14 0.76358 -0.00002 0.00000 0.00005 0.00005 0.76363 A15 0.87016 0.00007 0.00000 0.00190 0.00191 0.87206 A16 0.79236 0.00006 0.00000 0.00388 0.00388 0.79624 A17 1.53653 0.00012 0.00000 0.00634 0.00636 1.54288 A18 2.20935 -0.00004 0.00000 0.00132 0.00129 2.21064 A19 1.27387 -0.00010 0.00000 -0.00912 -0.00913 1.26475 A20 1.47717 0.00004 0.00000 0.00061 0.00061 1.47778 A21 2.01505 -0.00001 0.00000 -0.00328 -0.00330 2.01175 A22 2.09524 0.00003 0.00000 -0.00108 -0.00108 2.09416 A23 2.00350 -0.00005 0.00000 -0.00117 -0.00116 2.00234 A24 2.11467 0.00002 0.00000 0.00238 0.00239 2.11706 A25 0.79222 0.00006 0.00000 0.00395 0.00396 0.79617 A26 1.53600 0.00013 0.00000 0.00674 0.00676 1.54276 A27 2.20911 -0.00005 0.00000 0.00145 0.00142 2.21054 A28 1.27422 -0.00011 0.00000 -0.00937 -0.00937 1.26484 A29 1.47708 0.00004 0.00000 0.00114 0.00115 1.47823 A30 2.01511 -0.00001 0.00000 -0.00352 -0.00353 2.01158 A31 2.09552 0.00003 0.00000 -0.00131 -0.00132 2.09420 A32 2.00347 -0.00005 0.00000 -0.00115 -0.00115 2.00232 A33 2.11459 0.00002 0.00000 0.00248 0.00249 2.11709 A34 1.91726 0.00008 0.00000 0.00189 0.00188 1.91914 A35 2.09593 -0.00006 0.00000 -0.00215 -0.00218 2.09375 A36 2.09149 0.00008 0.00000 0.00434 0.00432 2.09581 A37 2.34714 0.00005 0.00000 0.00090 0.00089 2.34803 A38 1.57363 0.00001 0.00000 0.00006 0.00006 1.57369 A39 1.71906 0.00009 0.00000 0.00332 0.00333 1.72238 A40 2.00813 0.00003 0.00000 0.00351 0.00347 2.01160 A41 1.38178 -0.00003 0.00000 -0.00369 -0.00367 1.37811 A42 2.10238 -0.00003 0.00000 -0.00806 -0.00807 2.09430 A43 1.29536 -0.00015 0.00000 -0.01225 -0.01225 1.28311 A44 1.33767 -0.00012 0.00000 -0.00791 -0.00789 1.32978 A45 2.06480 -0.00011 0.00000 -0.00633 -0.00634 2.05846 A46 0.83699 0.00004 0.00000 -0.00027 -0.00027 0.83673 A47 0.76359 -0.00002 0.00000 -0.00003 -0.00003 0.76356 A48 0.87016 0.00007 0.00000 0.00191 0.00191 0.87207 A49 2.09186 -0.00014 0.00000 -0.00396 -0.00396 2.08790 A50 2.11306 0.00005 0.00000 0.00246 0.00244 2.11550 A51 2.15061 -0.00008 0.00000 -0.00319 -0.00320 2.14740 A52 1.56812 -0.00001 0.00000 -0.00022 -0.00022 1.56790 A53 1.74872 -0.00010 0.00000 -0.00379 -0.00379 1.74493 A54 1.76656 0.00003 0.00000 0.00153 0.00153 1.76809 A55 2.06561 0.00007 0.00000 0.00066 0.00065 2.06627 A56 1.56812 -0.00001 0.00000 -0.00013 -0.00012 1.56799 A57 2.15077 -0.00008 0.00000 -0.00334 -0.00334 2.14743 A58 2.11312 0.00004 0.00000 0.00238 0.00236 2.11549 A59 2.09169 -0.00013 0.00000 -0.00383 -0.00382 2.08787 A60 1.76660 0.00002 0.00000 0.00181 0.00181 1.76841 A61 1.74890 -0.00010 0.00000 -0.00395 -0.00395 1.74495 A62 2.06570 0.00007 0.00000 0.00062 0.00061 2.06631 D1 0.00031 0.00000 0.00000 0.00014 0.00014 0.00045 D2 1.79238 -0.00008 0.00000 -0.00974 -0.00974 1.78264 D3 -1.80813 0.00005 0.00000 0.00524 0.00525 -1.80289 D4 -0.04624 -0.00001 0.00000 -0.00192 -0.00191 -0.04815 D5 -0.40635 -0.00002 0.00000 0.00104 0.00104 -0.40530 D6 0.45497 0.00004 0.00000 0.00259 0.00259 0.45756 D7 -1.79172 0.00008 0.00000 0.00960 0.00960 -1.78212 D8 0.00035 0.00000 0.00000 -0.00028 -0.00028 0.00007 D9 2.68302 0.00013 0.00000 0.01470 0.01471 2.69773 D10 -1.83827 0.00007 0.00000 0.00754 0.00755 -1.83072 D11 -2.19838 0.00006 0.00000 0.01050 0.01050 -2.18788 D12 -1.33706 0.00012 0.00000 0.01205 0.01205 -1.32502 D13 1.80819 -0.00005 0.00000 -0.00460 -0.00461 1.80359 D14 -2.68292 -0.00013 0.00000 -0.01448 -0.01449 -2.69741 D15 -0.00025 0.00000 0.00000 0.00050 0.00050 0.00025 D16 1.76164 -0.00006 0.00000 -0.00666 -0.00666 1.75498 D17 1.40153 -0.00008 0.00000 -0.00370 -0.00371 1.39783 D18 2.26285 -0.00001 0.00000 -0.00216 -0.00216 2.26069 D19 0.04727 0.00001 0.00000 0.00227 0.00227 0.04954 D20 1.83935 -0.00007 0.00000 -0.00761 -0.00761 1.83173 D21 -1.76117 0.00006 0.00000 0.00737 0.00737 -1.75380 D22 0.00072 0.00000 0.00000 0.00022 0.00022 0.00094 D23 -0.35939 -0.00002 0.00000 0.00318 0.00317 -0.35622 D24 0.50193 0.00005 0.00000 0.00472 0.00471 0.50665 D25 0.40672 0.00002 0.00000 -0.00077 -0.00077 0.40595 D26 2.19879 -0.00006 0.00000 -0.01065 -0.01065 2.18814 D27 -1.40173 0.00008 0.00000 0.00433 0.00434 -1.39739 D28 0.36017 0.00001 0.00000 -0.00283 -0.00282 0.35734 D29 0.00006 0.00000 0.00000 0.00013 0.00013 0.00019 D30 0.86138 0.00006 0.00000 0.00168 0.00167 0.86305 D31 -0.45452 -0.00004 0.00000 -0.00231 -0.00231 -0.45683 D32 1.33755 -0.00012 0.00000 -0.01219 -0.01219 1.32536 D33 -2.26296 0.00002 0.00000 0.00279 0.00280 -2.26017 D34 -0.50107 -0.00005 0.00000 -0.00437 -0.00436 -0.50543 D35 -0.86118 -0.00006 0.00000 -0.00141 -0.00141 -0.86259 D36 0.00014 0.00000 0.00000 0.00014 0.00014 0.00028 D37 -0.00011 0.00000 0.00000 -0.00026 -0.00026 -0.00037 D38 2.17238 0.00004 0.00000 -0.00106 -0.00106 2.17132 D39 2.19330 -0.00008 0.00000 -0.00620 -0.00619 2.18711 D40 -1.91739 -0.00004 0.00000 -0.00701 -0.00699 -1.92438 D41 2.79662 0.00002 0.00000 0.00309 0.00308 2.79971 D42 -1.31406 0.00006 0.00000 0.00229 0.00228 -1.31178 D43 1.76318 0.00010 0.00000 0.00401 0.00401 1.76719 D44 -2.34751 0.00014 0.00000 0.00321 0.00321 -2.34430 D45 1.94680 -0.00012 0.00000 -0.00563 -0.00561 1.94119 D46 -0.98880 0.00016 0.00000 0.00912 0.00915 -0.97965 D47 1.97965 0.00006 0.00000 0.00352 0.00355 1.98319 D48 -2.94951 -0.00001 0.00000 -0.00084 -0.00083 -2.95034 D49 0.01893 -0.00011 0.00000 -0.00644 -0.00643 0.01250 D50 0.60505 0.00000 0.00000 -0.00095 -0.00095 0.60410 D51 -2.70968 -0.00010 0.00000 -0.00656 -0.00655 -2.71624 D52 -1.97907 -0.00007 0.00000 -0.00372 -0.00374 -1.98282 D53 0.98943 -0.00017 0.00000 -0.00941 -0.00943 0.98000 D54 -0.01911 0.00011 0.00000 0.00675 0.00674 -0.01237 D55 2.94939 0.00001 0.00000 0.00105 0.00105 2.95044 D56 2.70999 0.00010 0.00000 0.00654 0.00653 2.71652 D57 -0.60469 0.00000 0.00000 0.00084 0.00084 -0.60385 D58 0.49901 0.00009 0.00000 0.00183 0.00182 0.50083 D59 -2.17243 -0.00004 0.00000 0.00051 0.00051 -2.17192 D60 -0.00011 0.00000 0.00000 -0.00026 -0.00026 -0.00037 D61 1.91724 0.00004 0.00000 0.00655 0.00653 1.92377 D62 -2.19363 0.00008 0.00000 0.00578 0.00576 -2.18787 D63 1.31453 -0.00006 0.00000 -0.00255 -0.00254 1.31199 D64 -2.79634 -0.00002 0.00000 -0.00331 -0.00330 -2.79965 D65 2.34793 -0.00015 0.00000 -0.00351 -0.00351 2.34442 D66 -1.76294 -0.00010 0.00000 -0.00428 -0.00427 -1.76721 D67 -0.73005 0.00005 0.00000 0.00244 0.00244 -0.72760 D68 -0.00026 0.00000 0.00000 0.00036 0.00036 0.00010 D69 -1.08282 0.00004 0.00000 0.00296 0.00297 -1.07986 D70 -2.97122 0.00012 0.00000 0.00631 0.00632 -2.96489 D71 0.00006 0.00000 0.00000 0.00013 0.00013 0.00019 D72 0.72985 -0.00004 0.00000 -0.00195 -0.00196 0.72789 D73 -0.35272 0.00000 0.00000 0.00065 0.00065 -0.35206 D74 -2.24111 0.00008 0.00000 0.00400 0.00401 -2.23710 D75 0.35287 0.00000 0.00000 -0.00030 -0.00030 0.35257 D76 1.08266 -0.00004 0.00000 -0.00238 -0.00239 1.08027 D77 0.00010 0.00000 0.00000 0.00022 0.00022 0.00032 D78 -1.88830 0.00008 0.00000 0.00357 0.00358 -1.88472 D79 2.24099 -0.00007 0.00000 -0.00362 -0.00363 2.23736 D80 2.97078 -0.00012 0.00000 -0.00570 -0.00571 2.96507 D81 1.88822 -0.00008 0.00000 -0.00310 -0.00311 1.88511 D82 -0.00018 0.00000 0.00000 0.00025 0.00025 0.00007 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.016458 0.001800 NO RMS Displacement 0.003742 0.001200 NO Predicted change in Energy=-3.514162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261425 1.451439 0.691469 2 6 0 -0.512898 -0.384348 1.415254 3 6 0 -0.513100 -0.384331 -1.415258 4 6 0 0.261793 1.451417 -0.691436 5 1 0 -0.519655 1.998229 1.240821 6 1 0 1.199636 1.293534 1.242833 7 1 0 -0.518950 1.998242 -1.241230 8 1 0 1.200222 1.293271 -1.242340 9 1 0 -0.369292 -0.273923 -2.499102 10 1 0 -0.368786 -0.273843 2.499048 11 6 0 0.278738 -1.261895 -0.699243 12 1 0 1.044536 -1.856450 -1.223286 13 6 0 0.278884 -1.261869 0.699121 14 1 0 1.044819 -1.856338 1.223077 15 1 0 -1.506018 -0.081047 -1.049284 16 1 0 -1.506010 -0.081379 1.049557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119800 0.000000 3 C 2.899696 2.830511 0.000000 4 C 1.382905 2.899711 2.119988 0.000000 5 H 1.100388 2.388964 3.568107 2.154827 0.000000 6 H 1.099625 2.403703 3.579684 2.155429 1.858107 7 H 2.154833 3.568428 2.388927 1.100386 2.482051 8 H 2.155452 3.579384 2.404105 1.099616 3.101779 9 H 3.681633 3.918545 1.098904 2.577349 4.378620 10 H 2.577034 1.098904 3.918523 3.681486 2.601578 11 C 3.049025 2.422369 1.381957 2.713376 3.876814 12 H 3.901497 3.399202 2.151794 3.440572 4.834983 13 C 2.713375 1.381958 2.422377 3.048912 3.399903 14 H 3.440596 2.151783 3.399225 3.901248 4.159998 15 H 2.915920 2.674364 1.100819 2.366782 3.246672 16 H 2.366766 1.100816 2.674502 2.916444 2.309598 6 7 8 9 10 6 H 0.000000 7 H 3.101729 0.000000 8 H 2.485173 1.858100 0.000000 9 H 4.349774 2.601418 2.549299 0.000000 10 H 2.548469 4.378881 4.349209 4.998150 0.000000 11 C 3.339150 3.399786 2.770010 2.153027 3.409487 12 H 4.003523 4.159743 3.153624 2.476087 4.284611 13 C 2.770107 3.876832 3.338694 3.409516 2.153000 14 H 3.153736 4.834871 4.002808 4.284667 2.476020 15 H 3.803135 2.309674 3.041341 1.852382 3.731102 16 H 3.041095 3.247586 3.803438 3.731244 1.852389 11 12 13 14 15 11 C 0.000000 12 H 1.102072 0.000000 13 C 1.398364 2.152997 0.000000 14 H 2.153034 2.446363 1.102080 0.000000 15 H 2.168475 3.112500 2.763536 3.849942 0.000000 16 H 2.763556 3.849932 2.168458 3.112446 2.098841 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 1.457081 0.690976 0.251973 2 6 0 -0.383097 1.415387 -0.511260 3 6 0 -0.384068 -1.415124 -0.511407 4 6 0 1.456580 -0.691929 0.252369 5 1 0 1.999335 1.240123 -0.532406 6 1 0 1.305039 1.242411 1.191110 7 1 0 1.998487 -1.241928 -0.531652 8 1 0 1.303913 -1.242762 1.191746 9 1 0 -0.273172 -2.499004 -0.368248 10 1 0 -0.271345 2.499146 -0.367840 11 6 0 -1.256583 -0.698789 0.285704 12 1 0 -1.846684 -1.222611 1.055089 13 6 0 -1.256069 0.699575 0.285822 14 1 0 -1.845717 1.223752 1.055324 15 1 0 -0.086660 -1.049273 -1.506146 16 1 0 -0.086259 1.049568 -1.506177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3742811 3.8551923 2.4509962 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 142.1707048863 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) = 0.111657853993 A.U. after 11 cycles Convg = 0.4347D-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 0.000037027 0.000282365 -0.000329707 2 6 0.000142385 -0.000465815 -0.000238856 3 6 0.000150561 -0.000463239 0.000247409 4 6 0.000012511 0.000274169 0.000328555 5 1 0.000091759 0.000027261 -0.000042157 6 1 -0.000027604 -0.000100966 -0.000085588 7 1 0.000092406 0.000027841 0.000041111 8 1 -0.000028879 -0.000107449 0.000085058 9 1 0.000008425 -0.000009007 0.000013026 10 1 0.000002658 -0.000011780 -0.000008151 11 6 -0.000191702 0.000275157 0.000530933 12 1 -0.000093506 0.000112143 0.000133897 13 6 -0.000190503 0.000268724 -0.000531735 14 1 -0.000095387 0.000114543 -0.000141463 15 1 0.000045618 -0.000114558 0.000065082 16 1 0.000044231 -0.000109391 -0.000067413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531735 RMS 0.000200583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000903114 RMS 0.000101504 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 --- -0.04390 0.00623 0.01245 0.01433 0.02138 Eigenvalues --- 0.02697 0.02814 0.03055 0.03690 0.03959 Eigenvalues --- 0.04742 0.04854 0.05453 0.05518 0.05858 Eigenvalues --- 0.05901 0.06061 0.06549 0.07757 0.08333 Eigenvalues --- 0.09205 0.10652 0.11716 0.12588 0.12878 Eigenvalues --- 0.13094 0.13489 0.16106 0.25003 0.25176 Eigenvalues --- 0.27487 0.28097 0.28213 0.28655 0.28984 Eigenvalues --- 0.29368 0.33430 0.33444 0.37897 0.38959 Eigenvalues --- 0.39993 0.54816 Eigenvectors required to have negative eigenvalues: R1 R13 R5 R21 D50 1 0.33487 0.33179 0.23909 0.23594 -0.18660 D57 R8 R14 D14 D9 1 0.18571 0.16813 0.16690 -0.16631 0.16553 RFO step: Lambda0=1.419871506D-06 Lambda=-7.06094598D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133091 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00584 0.00006 0.00000 -0.00277 -0.00277 4.00307 R2 2.61331 -0.00054 0.00000 -0.00016 -0.00016 2.61315 R3 2.07943 -0.00011 0.00000 -0.00019 -0.00019 2.07924 R4 2.07799 -0.00007 0.00000 -0.00005 -0.00005 2.07794 R5 4.86989 -0.00001 0.00000 -0.00191 -0.00191 4.86798 R6 5.12754 -0.00007 0.00000 -0.00401 -0.00401 5.12353 R7 4.47254 0.00003 0.00000 -0.00157 -0.00157 4.47097 R8 4.51449 0.00009 0.00000 0.00163 0.00162 4.51611 R9 4.54234 0.00004 0.00000 -0.00260 -0.00260 4.53974 R10 2.07663 0.00002 0.00000 0.00003 0.00003 2.07666 R11 2.61152 -0.00038 0.00000 -0.00053 -0.00053 2.61099 R12 2.08024 -0.00002 0.00000 -0.00004 -0.00003 2.08021 R13 4.00620 0.00005 0.00000 -0.00296 -0.00296 4.00323 R14 4.51442 0.00008 0.00000 0.00170 0.00170 4.51611 R15 4.54310 0.00004 0.00000 -0.00263 -0.00263 4.54047 R16 2.07663 0.00002 0.00000 0.00000 0.00001 2.07663 R17 2.61152 -0.00038 0.00000 -0.00059 -0.00059 2.61092 R18 2.08025 -0.00003 0.00000 -0.00005 -0.00005 2.08020 R19 2.07943 -0.00011 0.00000 -0.00020 -0.00020 2.07923 R20 2.07797 -0.00007 0.00000 -0.00005 -0.00005 2.07792 R21 4.87048 -0.00002 0.00000 -0.00236 -0.00236 4.86812 R22 5.12754 -0.00007 0.00000 -0.00412 -0.00412 5.12341 R23 4.47257 0.00003 0.00000 -0.00139 -0.00138 4.47119 R24 5.23474 -0.00003 0.00000 -0.00704 -0.00704 5.22770 R25 5.23456 -0.00004 0.00000 -0.00684 -0.00684 5.22772 R26 2.08261 -0.00019 0.00000 -0.00067 -0.00067 2.08194 R27 2.64252 -0.00090 0.00000 -0.00250 -0.00250 2.64002 R28 2.08263 -0.00020 0.00000 -0.00068 -0.00068 2.08195 A1 1.91933 -0.00009 0.00000 -0.00056 -0.00056 1.91878 A2 2.09374 0.00003 0.00000 0.00092 0.00091 2.09465 A3 2.09576 -0.00003 0.00000 -0.00136 -0.00136 2.09440 A4 2.34826 -0.00008 0.00000 -0.00032 -0.00032 2.34794 A5 1.57360 -0.00004 0.00000 -0.00024 -0.00024 1.57336 A6 1.72287 -0.00008 0.00000 -0.00131 -0.00131 1.72156 A7 2.01159 0.00002 0.00000 -0.00023 -0.00023 2.01137 A8 1.37853 0.00003 0.00000 0.00062 0.00062 1.37915 A9 2.09446 -0.00003 0.00000 0.00286 0.00286 2.09731 A10 1.28305 0.00006 0.00000 0.00337 0.00337 1.28642 A11 1.32927 0.00003 0.00000 0.00107 0.00107 1.33034 A12 2.05815 0.00001 0.00000 0.00050 0.00050 2.05865 A13 0.83676 -0.00006 0.00000 0.00058 0.00058 0.83734 A14 0.76363 0.00000 0.00000 0.00024 0.00024 0.76387 A15 0.87206 -0.00009 0.00000 0.00041 0.00041 0.87248 A16 0.79624 -0.00004 0.00000 -0.00001 -0.00001 0.79623 A17 1.54288 -0.00004 0.00000 -0.00106 -0.00106 1.54183 A18 2.21064 0.00002 0.00000 -0.00067 -0.00067 2.20997 A19 1.26475 0.00003 0.00000 0.00195 0.00195 1.26670 A20 1.47778 -0.00001 0.00000 0.00142 0.00142 1.47920 A21 2.01175 -0.00002 0.00000 0.00113 0.00112 2.01287 A22 2.09416 0.00003 0.00000 0.00050 0.00050 2.09466 A23 2.00234 0.00000 0.00000 -0.00026 -0.00026 2.00208 A24 2.11706 -0.00004 0.00000 -0.00033 -0.00033 2.11673 A25 0.79617 -0.00004 0.00000 -0.00002 -0.00002 0.79616 A26 1.54276 -0.00004 0.00000 -0.00111 -0.00111 1.54165 A27 2.21054 0.00003 0.00000 -0.00064 -0.00065 2.20989 A28 1.26484 0.00003 0.00000 0.00207 0.00207 1.26691 A29 1.47823 -0.00001 0.00000 0.00119 0.00119 1.47942 A30 2.01158 -0.00001 0.00000 0.00130 0.00130 2.01288 A31 2.09420 0.00003 0.00000 0.00050 0.00050 2.09470 A32 2.00232 0.00000 0.00000 -0.00025 -0.00025 2.00207 A33 2.11709 -0.00004 0.00000 -0.00036 -0.00036 2.11672 A34 1.91914 -0.00009 0.00000 -0.00045 -0.00045 1.91869 A35 2.09375 0.00003 0.00000 0.00087 0.00087 2.09462 A36 2.09581 -0.00004 0.00000 -0.00144 -0.00144 2.09437 A37 2.34803 -0.00008 0.00000 -0.00017 -0.00017 2.34786 A38 1.57369 -0.00003 0.00000 -0.00021 -0.00021 1.57348 A39 1.72238 -0.00008 0.00000 -0.00111 -0.00111 1.72127 A40 2.01160 0.00003 0.00000 -0.00023 -0.00023 2.01136 A41 1.37811 0.00003 0.00000 0.00080 0.00080 1.37891 A42 2.09430 -0.00003 0.00000 0.00297 0.00297 2.09727 A43 1.28311 0.00006 0.00000 0.00343 0.00343 1.28654 A44 1.32978 0.00003 0.00000 0.00103 0.00103 1.33081 A45 2.05846 0.00001 0.00000 0.00053 0.00053 2.05900 A46 0.83673 -0.00006 0.00000 0.00061 0.00061 0.83733 A47 0.76356 0.00000 0.00000 0.00027 0.00027 0.76383 A48 0.87207 -0.00009 0.00000 0.00039 0.00039 0.87246 A49 2.08790 0.00000 0.00000 0.00090 0.00090 2.08880 A50 2.11550 0.00003 0.00000 -0.00066 -0.00066 2.11484 A51 2.14740 -0.00002 0.00000 -0.00029 -0.00029 2.14712 A52 1.56790 0.00003 0.00000 0.00026 0.00026 1.56816 A53 1.74493 -0.00001 0.00000 -0.00071 -0.00071 1.74422 A54 1.76809 0.00002 0.00000 0.00007 0.00007 1.76815 A55 2.06627 -0.00002 0.00000 -0.00014 -0.00014 2.06612 A56 1.56799 0.00004 0.00000 0.00020 0.00020 1.56819 A57 2.14743 -0.00002 0.00000 -0.00019 -0.00019 2.14724 A58 2.11549 0.00003 0.00000 -0.00060 -0.00060 2.11489 A59 2.08787 0.00000 0.00000 0.00088 0.00088 2.08875 A60 1.76841 0.00002 0.00000 -0.00007 -0.00007 1.76834 A61 1.74495 -0.00001 0.00000 -0.00061 -0.00061 1.74434 A62 2.06631 -0.00002 0.00000 -0.00018 -0.00018 2.06613 D1 0.00045 0.00000 0.00000 -0.00016 -0.00016 0.00029 D2 1.78264 0.00002 0.00000 0.00298 0.00298 1.78562 D3 -1.80289 0.00006 0.00000 0.00086 0.00086 -1.80203 D4 -0.04815 0.00001 0.00000 0.00078 0.00078 -0.04737 D5 -0.40530 0.00007 0.00000 -0.00088 -0.00088 -0.40618 D6 0.45756 -0.00002 0.00000 -0.00038 -0.00038 0.45718 D7 -1.78212 -0.00001 0.00000 -0.00309 -0.00309 -1.78521 D8 0.00007 0.00000 0.00000 0.00005 0.00005 0.00012 D9 2.69773 0.00005 0.00000 -0.00207 -0.00207 2.69566 D10 -1.83072 -0.00001 0.00000 -0.00215 -0.00215 -1.83287 D11 -2.18788 0.00006 0.00000 -0.00380 -0.00380 -2.19168 D12 -1.32502 -0.00003 0.00000 -0.00330 -0.00330 -1.32832 D13 1.80359 -0.00006 0.00000 -0.00131 -0.00131 1.80228 D14 -2.69741 -0.00004 0.00000 0.00183 0.00183 -2.69558 D15 0.00025 0.00000 0.00000 -0.00029 -0.00029 -0.00004 D16 1.75498 -0.00005 0.00000 -0.00037 -0.00037 1.75461 D17 1.39783 0.00001 0.00000 -0.00202 -0.00202 1.39580 D18 2.26069 -0.00008 0.00000 -0.00153 -0.00152 2.25916 D19 0.04954 -0.00001 0.00000 -0.00127 -0.00127 0.04828 D20 1.83173 0.00001 0.00000 0.00187 0.00187 1.83361 D21 -1.75380 0.00005 0.00000 -0.00025 -0.00025 -1.75404 D22 0.00094 0.00000 0.00000 -0.00032 -0.00032 0.00061 D23 -0.35622 0.00006 0.00000 -0.00198 -0.00198 -0.35820 D24 0.50665 -0.00002 0.00000 -0.00148 -0.00148 0.50516 D25 0.40595 -0.00007 0.00000 0.00062 0.00062 0.40657 D26 2.18814 -0.00006 0.00000 0.00376 0.00376 2.19190 D27 -1.39739 -0.00001 0.00000 0.00164 0.00164 -1.39575 D28 0.35734 -0.00006 0.00000 0.00157 0.00157 0.35891 D29 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00010 D30 0.86305 -0.00009 0.00000 0.00041 0.00041 0.86346 D31 -0.45683 0.00002 0.00000 0.00008 0.00008 -0.45674 D32 1.32536 0.00003 0.00000 0.00322 0.00322 1.32859 D33 -2.26017 0.00008 0.00000 0.00110 0.00110 -2.25906 D34 -0.50543 0.00002 0.00000 0.00103 0.00103 -0.50441 D35 -0.86259 0.00009 0.00000 -0.00063 -0.00063 -0.86321 D36 0.00028 0.00000 0.00000 -0.00013 -0.00013 0.00014 D37 -0.00037 0.00000 0.00000 0.00017 0.00018 -0.00020 D38 2.17132 -0.00001 0.00000 0.00001 0.00001 2.17134 D39 2.18711 -0.00001 0.00000 0.00231 0.00231 2.18942 D40 -1.92438 -0.00002 0.00000 0.00215 0.00215 -1.92223 D41 2.79971 0.00002 0.00000 -0.00155 -0.00155 2.79816 D42 -1.31178 0.00001 0.00000 -0.00172 -0.00172 -1.31350 D43 1.76719 -0.00005 0.00000 -0.00141 -0.00141 1.76578 D44 -2.34430 -0.00007 0.00000 -0.00157 -0.00157 -2.34587 D45 1.94119 0.00005 0.00000 0.00249 0.00249 1.94368 D46 -0.97965 -0.00005 0.00000 -0.00336 -0.00335 -0.98301 D47 1.98319 -0.00002 0.00000 -0.00271 -0.00271 1.98048 D48 -2.95034 -0.00004 0.00000 -0.00161 -0.00161 -2.95195 D49 0.01250 -0.00001 0.00000 -0.00097 -0.00097 0.01154 D50 0.60410 -0.00002 0.00000 -0.00130 -0.00130 0.60280 D51 -2.71624 0.00001 0.00000 -0.00066 -0.00066 -2.71690 D52 -1.98282 0.00002 0.00000 0.00277 0.00277 -1.98004 D53 0.98000 0.00005 0.00000 0.00339 0.00339 0.98339 D54 -0.01237 0.00001 0.00000 0.00096 0.00096 -0.01141 D55 2.95044 0.00004 0.00000 0.00158 0.00158 2.95202 D56 2.71652 -0.00001 0.00000 0.00057 0.00057 2.71709 D57 -0.60385 0.00002 0.00000 0.00119 0.00119 -0.60266 D58 0.50083 -0.00009 0.00000 -0.00006 -0.00006 0.50077 D59 -2.17192 0.00001 0.00000 0.00028 0.00028 -2.17164 D60 -0.00037 0.00000 0.00000 0.00017 0.00018 -0.00020 D61 1.92377 0.00001 0.00000 -0.00186 -0.00187 1.92190 D62 -2.18787 0.00001 0.00000 -0.00197 -0.00197 -2.18984 D63 1.31199 -0.00001 0.00000 0.00173 0.00173 1.31372 D64 -2.79965 -0.00002 0.00000 0.00162 0.00162 -2.79803 D65 2.34442 0.00006 0.00000 0.00163 0.00163 2.34605 D66 -1.76721 0.00006 0.00000 0.00152 0.00152 -1.76569 D67 -0.72760 -0.00004 0.00000 -0.00104 -0.00104 -0.72864 D68 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D69 -1.07986 -0.00004 0.00000 -0.00172 -0.00172 -1.08158 D70 -2.96489 -0.00003 0.00000 -0.00087 -0.00087 -2.96577 D71 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00010 D72 0.72789 0.00004 0.00000 0.00082 0.00082 0.72871 D73 -0.35206 0.00000 0.00000 -0.00077 -0.00077 -0.35283 D74 -2.23710 0.00001 0.00000 0.00008 0.00008 -2.23702 D75 0.35257 0.00000 0.00000 0.00055 0.00055 0.35312 D76 1.08027 0.00004 0.00000 0.00145 0.00145 1.08173 D77 0.00032 0.00000 0.00000 -0.00014 -0.00014 0.00018 D78 -1.88472 0.00001 0.00000 0.00071 0.00072 -1.88401 D79 2.23736 -0.00001 0.00000 -0.00032 -0.00032 2.23704 D80 2.96507 0.00003 0.00000 0.00059 0.00059 2.96565 D81 1.88511 -0.00001 0.00000 -0.00101 -0.00101 1.88411 D82 0.00007 0.00000 0.00000 -0.00015 -0.00015 -0.00008 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.005719 0.001800 NO RMS Displacement 0.001331 0.001200 NO Predicted change in Energy=-2.819009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260930 1.450424 0.691397 2 6 0 -0.513418 -0.384241 1.413706 3 6 0 -0.513559 -0.384269 -1.413680 4 6 0 0.261148 1.450364 -0.691422 5 1 0 -0.517861 1.999376 1.241638 6 1 0 1.199692 1.291091 1.241356 7 1 0 -0.517414 1.999373 -1.241923 8 1 0 1.200100 1.291023 -1.241037 9 1 0 -0.371731 -0.273818 -2.497784 10 1 0 -0.371392 -0.273807 2.497801 11 6 0 0.279741 -1.260757 -0.698573 12 1 0 1.045886 -1.854508 -1.222268 13 6 0 0.279794 -1.260754 0.698467 14 1 0 1.045931 -1.854565 1.222113 15 1 0 -1.506277 -0.082100 -1.046322 16 1 0 -1.506224 -0.082124 1.046531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118334 0.000000 3 C 2.897806 2.827386 0.000000 4 C 1.382820 2.897808 2.118420 0.000000 5 H 1.100285 2.389823 3.568262 2.155224 0.000000 6 H 1.099599 2.402330 3.576489 2.154499 1.857863 7 H 2.155201 3.568472 2.389824 1.100282 2.483561 8 H 2.154472 3.576354 2.402714 1.099589 3.101101 9 H 3.680237 3.915612 1.098907 2.576098 4.378589 10 H 2.576023 1.098921 3.915622 3.680219 2.601299 11 C 3.046780 2.420558 1.381642 2.711194 3.876732 12 H 3.898826 3.397274 2.151770 3.437992 4.834104 13 C 2.711253 1.381676 2.420496 3.046687 3.399962 14 H 3.438145 2.151774 3.397232 3.898725 4.159169 15 H 2.913987 2.669981 1.100794 2.366050 3.247195 16 H 2.365936 1.100798 2.670077 2.914207 2.312482 6 7 8 9 10 6 H 0.000000 7 H 3.101096 0.000000 8 H 2.482393 1.857852 0.000000 9 H 4.347353 2.601116 2.549273 0.000000 10 H 2.548698 4.378836 4.347089 4.995584 0.000000 11 C 3.334900 3.399872 2.766389 2.153050 3.408056 12 H 3.998486 4.158929 3.149365 2.476925 4.283247 13 C 2.766380 3.876736 3.334697 3.408012 2.153070 14 H 3.149470 4.834083 3.998200 4.283242 2.476889 15 H 3.800184 2.312712 3.041029 1.852213 3.726328 16 H 3.040668 3.247675 3.800353 3.726391 1.852234 11 12 13 14 15 11 C 0.000000 12 H 1.101715 0.000000 13 C 1.397039 2.151432 0.000000 14 H 2.151439 2.444381 1.101718 0.000000 15 H 2.167953 3.112222 2.761080 3.847233 0.000000 16 H 2.761201 3.847344 2.167989 3.112213 2.092853 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 1.455846 0.691080 0.252062 2 6 0 -0.383013 1.413802 -0.511879 3 6 0 -0.383682 -1.413584 -0.512010 4 6 0 1.455475 -0.691739 0.252285 5 1 0 2.000501 1.241195 -0.529828 6 1 0 1.301960 1.241077 1.191711 7 1 0 1.999938 -1.242366 -0.529373 8 1 0 1.301333 -1.241316 1.192127 9 1 0 -0.272675 -2.497712 -0.370806 10 1 0 -0.271531 2.497872 -0.370485 11 6 0 -1.255499 -0.698276 0.286242 12 1 0 -1.845017 -1.221835 1.055741 13 6 0 -1.255180 0.698763 0.286290 14 1 0 -1.844521 1.222546 1.055778 15 1 0 -0.087061 -1.046296 -1.506426 16 1 0 -0.086611 1.046556 -1.506380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3794503 3.8591298 2.4548550 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 142.2143710051 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) = 0.111656036157 A.U. after 10 cycles Convg = 0.8750D-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 -0.000014332 -0.000004926 0.000347554 2 6 -0.000147953 0.000413046 0.000254567 3 6 -0.000157128 0.000443056 -0.000272059 4 6 -0.000025548 0.000007754 -0.000337425 5 1 0.000010682 0.000036532 -0.000059117 6 1 0.000047908 -0.000029895 0.000015867 7 1 0.000007384 0.000034392 0.000054653 8 1 0.000045322 -0.000044651 -0.000022610 9 1 0.000028271 -0.000023700 -0.000001714 10 1 0.000025043 -0.000026010 -0.000007681 11 6 0.000111530 -0.000235618 -0.000172379 12 1 0.000055957 -0.000023092 -0.000105847 13 6 0.000097233 -0.000223528 0.000202032 14 1 0.000057653 -0.000019152 0.000103581 15 1 -0.000072134 -0.000150137 -0.000009823 16 1 -0.000069889 -0.000154071 0.000010400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443056 RMS 0.000150800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000502253 RMS 0.000063978 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 --- -0.04606 0.00483 0.01244 0.01438 0.02139 Eigenvalues --- 0.02698 0.02812 0.03056 0.03685 0.03962 Eigenvalues --- 0.04737 0.04840 0.05447 0.05481 0.05857 Eigenvalues --- 0.05870 0.06062 0.06551 0.07756 0.08183 Eigenvalues --- 0.09204 0.10643 0.11698 0.12581 0.12835 Eigenvalues --- 0.13092 0.13490 0.16105 0.25000 0.25174 Eigenvalues --- 0.27478 0.28103 0.28217 0.28637 0.28976 Eigenvalues --- 0.29351 0.33430 0.33477 0.37929 0.39135 Eigenvalues --- 0.40268 0.56148 Eigenvectors required to have negative eigenvalues: R1 R13 R5 R21 D57 1 0.33884 0.33762 0.23162 0.23113 0.17142 D50 D9 D14 R8 R14 1 -0.17135 0.16254 -0.16182 0.15427 0.15316 RFO step: Lambda0=6.230857462D-07 Lambda=-1.90539072D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027475 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00307 -0.00002 0.00000 0.00167 0.00167 4.00474 R2 2.61315 0.00036 0.00000 0.00007 0.00007 2.61322 R3 2.07924 0.00001 0.00000 -0.00007 -0.00007 2.07917 R4 2.07794 0.00004 0.00000 0.00003 0.00003 2.07797 R5 4.86798 0.00002 0.00000 0.00117 0.00117 4.86915 R6 5.12353 0.00005 0.00000 0.00099 0.00099 5.12452 R7 4.47097 0.00008 0.00000 0.00191 0.00191 4.47288 R8 4.51611 -0.00004 0.00000 0.00114 0.00114 4.51725 R9 4.53974 -0.00001 0.00000 0.00095 0.00095 4.54069 R10 2.07666 -0.00003 0.00000 -0.00009 -0.00009 2.07657 R11 2.61099 0.00027 0.00000 0.00019 0.00019 2.61118 R12 2.08021 -0.00001 0.00000 0.00002 0.00002 2.08022 R13 4.00323 -0.00002 0.00000 0.00156 0.00156 4.00480 R14 4.51611 -0.00004 0.00000 0.00106 0.00106 4.51717 R15 4.54047 -0.00002 0.00000 0.00079 0.00079 4.54126 R16 2.07663 -0.00002 0.00000 -0.00006 -0.00006 2.07657 R17 2.61092 0.00029 0.00000 0.00026 0.00026 2.61119 R18 2.08020 0.00000 0.00000 0.00003 0.00003 2.08023 R19 2.07923 0.00002 0.00000 -0.00006 -0.00006 2.07917 R20 2.07792 0.00005 0.00000 0.00004 0.00004 2.07796 R21 4.86812 0.00002 0.00000 0.00110 0.00110 4.86922 R22 5.12341 0.00006 0.00000 0.00098 0.00098 5.12439 R23 4.47119 0.00008 0.00000 0.00183 0.00183 4.47301 R24 5.22770 0.00000 0.00000 0.00035 0.00035 5.22805 R25 5.22772 0.00000 0.00000 0.00031 0.00031 5.22803 R26 2.08194 0.00010 0.00000 0.00024 0.00024 2.08218 R27 2.64002 0.00050 0.00000 0.00122 0.00122 2.64124 R28 2.08195 0.00010 0.00000 0.00023 0.00023 2.08218 A1 1.91878 0.00006 0.00000 0.00012 0.00012 1.91889 A2 2.09465 -0.00004 0.00000 -0.00010 -0.00010 2.09455 A3 2.09440 -0.00001 0.00000 0.00001 0.00001 2.09441 A4 2.34794 0.00004 0.00000 0.00000 0.00000 2.34794 A5 1.57336 0.00002 0.00000 0.00013 0.00013 1.57349 A6 1.72156 0.00003 0.00000 0.00012 0.00012 1.72168 A7 2.01137 0.00003 0.00000 0.00026 0.00026 2.01162 A8 1.37915 0.00001 0.00000 0.00000 0.00000 1.37915 A9 2.09731 0.00004 0.00000 -0.00022 -0.00022 2.09709 A10 1.28642 0.00000 0.00000 -0.00001 -0.00001 1.28641 A11 1.33034 -0.00001 0.00000 -0.00022 -0.00022 1.33011 A12 2.05865 -0.00001 0.00000 -0.00047 -0.00047 2.05818 A13 0.83734 0.00004 0.00000 -0.00015 -0.00015 0.83719 A14 0.76387 0.00000 0.00000 -0.00019 -0.00019 0.76368 A15 0.87248 0.00003 0.00000 -0.00028 -0.00028 0.87220 A16 0.79623 0.00002 0.00000 -0.00013 -0.00013 0.79610 A17 1.54183 0.00004 0.00000 0.00002 0.00002 1.54185 A18 2.20997 -0.00005 0.00000 -0.00044 -0.00044 2.20953 A19 1.26670 0.00005 0.00000 0.00032 0.00032 1.26701 A20 1.47920 0.00001 0.00000 -0.00011 -0.00011 1.47909 A21 2.01287 0.00007 0.00000 0.00017 0.00017 2.01304 A22 2.09466 -0.00002 0.00000 0.00006 0.00006 2.09473 A23 2.00208 0.00006 0.00000 0.00028 0.00028 2.00236 A24 2.11673 -0.00006 0.00000 -0.00025 -0.00025 2.11648 A25 0.79616 0.00003 0.00000 -0.00011 -0.00011 0.79604 A26 1.54165 0.00004 0.00000 0.00003 0.00003 1.54168 A27 2.20989 -0.00005 0.00000 -0.00041 -0.00041 2.20948 A28 1.26691 0.00005 0.00000 0.00030 0.00030 1.26721 A29 1.47942 0.00001 0.00000 -0.00013 -0.00013 1.47929 A30 2.01288 0.00007 0.00000 0.00018 0.00018 2.01306 A31 2.09470 -0.00001 0.00000 0.00008 0.00008 2.09477 A32 2.00207 0.00006 0.00000 0.00028 0.00028 2.00235 A33 2.11672 -0.00006 0.00000 -0.00027 -0.00027 2.11646 A34 1.91869 0.00006 0.00000 0.00012 0.00012 1.91881 A35 2.09462 -0.00003 0.00000 -0.00008 -0.00008 2.09454 A36 2.09437 -0.00001 0.00000 0.00002 0.00002 2.09438 A37 2.34786 0.00005 0.00000 0.00001 0.00001 2.34788 A38 1.57348 0.00001 0.00000 0.00010 0.00010 1.57358 A39 1.72127 0.00003 0.00000 0.00013 0.00013 1.72140 A40 2.01136 0.00003 0.00000 0.00024 0.00024 2.01160 A41 1.37891 0.00001 0.00000 0.00000 0.00000 1.37891 A42 2.09727 0.00004 0.00000 -0.00020 -0.00020 2.09707 A43 1.28654 0.00000 0.00000 -0.00002 -0.00002 1.28652 A44 1.33081 -0.00001 0.00000 -0.00028 -0.00028 1.33053 A45 2.05900 -0.00001 0.00000 -0.00051 -0.00051 2.05849 A46 0.83733 0.00004 0.00000 -0.00012 -0.00012 0.83721 A47 0.76383 0.00000 0.00000 -0.00017 -0.00017 0.76366 A48 0.87246 0.00003 0.00000 -0.00026 -0.00026 0.87220 A49 2.08880 -0.00003 0.00000 -0.00023 -0.00023 2.08857 A50 2.11484 0.00000 0.00000 0.00015 0.00015 2.11499 A51 2.14712 -0.00001 0.00000 -0.00014 -0.00014 2.14697 A52 1.56816 -0.00001 0.00000 -0.00009 -0.00009 1.56806 A53 1.74422 -0.00002 0.00000 -0.00011 -0.00011 1.74411 A54 1.76815 -0.00001 0.00000 -0.00009 -0.00009 1.76806 A55 2.06612 0.00002 0.00000 0.00009 0.00009 2.06621 A56 1.56819 -0.00001 0.00000 -0.00013 -0.00013 1.56806 A57 2.14724 -0.00001 0.00000 -0.00015 -0.00015 2.14709 A58 2.11489 -0.00001 0.00000 0.00012 0.00012 2.11501 A59 2.08875 -0.00002 0.00000 -0.00021 -0.00021 2.08854 A60 1.76834 -0.00001 0.00000 -0.00014 -0.00014 1.76819 A61 1.74434 -0.00002 0.00000 -0.00011 -0.00011 1.74423 A62 2.06613 0.00003 0.00000 0.00010 0.00010 2.06623 D1 0.00029 0.00000 0.00000 -0.00002 -0.00002 0.00027 D2 1.78562 0.00000 0.00000 -0.00018 -0.00018 1.78544 D3 -1.80203 -0.00002 0.00000 0.00032 0.00032 -1.80171 D4 -0.04737 -0.00001 0.00000 -0.00010 -0.00010 -0.04747 D5 -0.40618 -0.00005 0.00000 0.00003 0.00003 -0.40615 D6 0.45718 -0.00002 0.00000 -0.00023 -0.00023 0.45695 D7 -1.78521 0.00000 0.00000 0.00017 0.00017 -1.78504 D8 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D9 2.69566 -0.00002 0.00000 0.00050 0.00050 2.69616 D10 -1.83287 -0.00001 0.00000 0.00008 0.00008 -1.83279 D11 -2.19168 -0.00005 0.00000 0.00022 0.00022 -2.19146 D12 -1.32832 -0.00002 0.00000 -0.00005 -0.00004 -1.32836 D13 1.80228 0.00002 0.00000 -0.00031 -0.00031 1.80197 D14 -2.69558 0.00002 0.00000 -0.00047 -0.00047 -2.69605 D15 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D16 1.75461 0.00001 0.00000 -0.00039 -0.00039 1.75422 D17 1.39580 -0.00003 0.00000 -0.00026 -0.00026 1.39554 D18 2.25916 0.00000 0.00000 -0.00052 -0.00052 2.25864 D19 0.04828 0.00001 0.00000 0.00004 0.00004 0.04832 D20 1.83361 0.00001 0.00000 -0.00012 -0.00012 1.83349 D21 -1.75404 -0.00001 0.00000 0.00038 0.00038 -1.75366 D22 0.00061 0.00000 0.00000 -0.00004 -0.00004 0.00057 D23 -0.35820 -0.00004 0.00000 0.00009 0.00009 -0.35810 D24 0.50516 -0.00001 0.00000 -0.00017 -0.00017 0.50499 D25 0.40657 0.00005 0.00000 -0.00006 -0.00006 0.40651 D26 2.19190 0.00005 0.00000 -0.00022 -0.00022 2.19168 D27 -1.39575 0.00003 0.00000 0.00028 0.00028 -1.39547 D28 0.35891 0.00004 0.00000 -0.00014 -0.00014 0.35877 D29 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D30 0.86346 0.00003 0.00000 -0.00027 -0.00027 0.86319 D31 -0.45674 0.00002 0.00000 0.00022 0.00022 -0.45653 D32 1.32859 0.00002 0.00000 0.00006 0.00006 1.32864 D33 -2.25906 0.00000 0.00000 0.00056 0.00056 -2.25851 D34 -0.50441 0.00001 0.00000 0.00014 0.00014 -0.50427 D35 -0.86321 -0.00003 0.00000 0.00027 0.00027 -0.86295 D36 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D37 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00018 D38 2.17134 0.00002 0.00000 -0.00003 -0.00003 2.17130 D39 2.18942 -0.00002 0.00000 -0.00011 -0.00011 2.18931 D40 -1.92223 0.00000 0.00000 -0.00016 -0.00016 -1.92239 D41 2.79816 -0.00001 0.00000 0.00006 0.00006 2.79821 D42 -1.31350 0.00001 0.00000 0.00001 0.00001 -1.31349 D43 1.76578 0.00002 0.00000 0.00010 0.00010 1.76588 D44 -2.34587 0.00004 0.00000 0.00006 0.00006 -2.34582 D45 1.94368 -0.00001 0.00000 -0.00006 -0.00006 1.94362 D46 -0.98301 0.00004 0.00000 0.00007 0.00007 -0.98294 D47 1.98048 0.00001 0.00000 0.00011 0.00011 1.98059 D48 -2.95195 0.00003 0.00000 0.00038 0.00038 -2.95157 D49 0.01154 0.00000 0.00000 0.00042 0.00042 0.01196 D50 0.60280 0.00004 0.00000 0.00005 0.00005 0.60285 D51 -2.71690 0.00002 0.00000 0.00009 0.00009 -2.71681 D52 -1.98004 -0.00001 0.00000 -0.00014 -0.00014 -1.98019 D53 0.98339 -0.00004 0.00000 -0.00011 -0.00011 0.98328 D54 -0.01141 -0.00001 0.00000 -0.00041 -0.00041 -0.01182 D55 2.95202 -0.00003 0.00000 -0.00037 -0.00037 2.95165 D56 2.71709 -0.00001 0.00000 -0.00011 -0.00011 2.71698 D57 -0.60266 -0.00004 0.00000 -0.00007 -0.00007 -0.60273 D58 0.50077 0.00006 0.00000 0.00000 0.00000 0.50076 D59 -2.17164 -0.00002 0.00000 0.00004 0.00004 -2.17159 D60 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00018 D61 1.92190 0.00000 0.00000 0.00015 0.00015 1.92206 D62 -2.18984 0.00002 0.00000 0.00012 0.00012 -2.18972 D63 1.31372 -0.00001 0.00000 -0.00005 -0.00005 1.31367 D64 -2.79803 0.00001 0.00000 -0.00008 -0.00008 -2.79810 D65 2.34605 -0.00004 0.00000 -0.00009 -0.00009 2.34596 D66 -1.76569 -0.00002 0.00000 -0.00012 -0.00012 -1.76581 D67 -0.72864 0.00002 0.00000 -0.00022 -0.00022 -0.72886 D68 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D69 -1.08158 0.00001 0.00000 -0.00017 -0.00017 -1.08175 D70 -2.96577 0.00003 0.00000 0.00001 0.00001 -2.96575 D71 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D72 0.72871 -0.00002 0.00000 0.00023 0.00023 0.72894 D73 -0.35283 -0.00001 0.00000 0.00004 0.00004 -0.35280 D74 -2.23702 0.00001 0.00000 0.00022 0.00022 -2.23680 D75 0.35312 0.00001 0.00000 -0.00005 -0.00005 0.35306 D76 1.08173 -0.00001 0.00000 0.00019 0.00019 1.08191 D77 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D78 -1.88401 0.00002 0.00000 0.00018 0.00018 -1.88383 D79 2.23704 -0.00001 0.00000 -0.00021 -0.00021 2.23683 D80 2.96565 -0.00003 0.00000 0.00003 0.00003 2.96568 D81 1.88411 -0.00002 0.00000 -0.00016 -0.00016 1.88394 D82 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-6.411612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261125 1.450840 0.691409 2 6 0 -0.513617 -0.384466 1.414253 3 6 0 -0.513745 -0.384443 -1.414224 4 6 0 0.261325 1.450786 -0.691446 5 1 0 -0.517743 1.999711 1.241547 6 1 0 1.199848 1.291168 1.241368 7 1 0 -0.517321 1.999716 -1.241844 8 1 0 1.200218 1.291084 -1.241098 9 1 0 -0.371649 -0.273779 -2.498238 10 1 0 -0.371334 -0.273811 2.498245 11 6 0 0.279660 -1.260855 -0.698872 12 1 0 1.045920 -1.854560 -1.222714 13 6 0 0.279713 -1.260864 0.698811 14 1 0 1.045970 -1.854616 1.222604 15 1 0 -1.506539 -0.082563 -1.046786 16 1 0 -1.506486 -0.082640 1.046984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119216 0.000000 3 C 2.898686 2.828477 0.000000 4 C 1.382855 2.898733 2.119246 0.000000 5 H 1.100248 2.390428 3.568939 2.155162 0.000000 6 H 1.099614 2.402832 3.577184 2.154547 1.857996 7 H 2.155159 3.569200 2.390385 1.100251 2.483390 8 H 2.154531 3.577093 2.403130 1.099610 3.101140 9 H 3.680837 3.916630 1.098874 2.576679 4.379051 10 H 2.576642 1.098876 3.916623 3.680845 2.601851 11 C 3.047378 2.421290 1.381780 2.711712 3.877159 12 H 3.899416 3.398077 2.151854 3.438480 4.834566 13 C 2.711778 1.381775 2.421282 3.047326 3.400272 14 H 3.438632 2.151833 3.398085 3.899351 4.159494 15 H 2.915010 2.670909 1.100810 2.367016 3.248084 16 H 2.366948 1.100806 2.670986 2.915251 2.313364 6 7 8 9 10 6 H 0.000000 7 H 3.101137 0.000000 8 H 2.482467 1.857983 0.000000 9 H 4.347794 2.601639 2.549502 0.000000 10 H 2.549022 4.379327 4.347570 4.996483 0.000000 11 C 3.335281 3.400194 2.766555 2.153193 3.408755 12 H 3.998875 4.159271 3.149480 2.476960 4.284031 13 C 2.766566 3.877214 3.335119 3.408773 2.153160 14 H 3.149602 4.834590 3.998632 4.284082 2.476884 15 H 3.800963 2.313543 3.041578 1.852363 3.727267 16 H 3.041279 3.248597 3.801143 3.727330 1.852370 11 12 13 14 15 11 C 0.000000 12 H 1.101840 0.000000 13 C 1.397683 2.152164 0.000000 14 H 2.152175 2.445319 1.101840 0.000000 15 H 2.167931 3.112230 2.761558 3.847806 0.000000 16 H 2.761616 3.847858 2.167935 3.112198 2.093770 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 1.456113 0.691454 0.251999 2 6 0 -0.383717 1.414249 -0.511987 3 6 0 -0.383624 -1.414229 -0.512101 4 6 0 1.456094 -0.691401 0.252206 5 1 0 2.000400 1.241601 -0.530071 6 1 0 1.301926 1.241414 1.191638 7 1 0 2.000469 -1.241789 -0.529638 8 1 0 1.301906 -1.241053 1.192021 9 1 0 -0.272102 -2.498239 -0.370651 10 1 0 -0.272257 2.498244 -0.370360 11 6 0 -1.255393 -0.698895 0.286418 12 1 0 -1.844588 -1.222748 1.056144 13 6 0 -1.255437 0.698789 0.286464 14 1 0 -1.844705 1.222571 1.056182 15 1 0 -0.087570 -1.046788 -1.506648 16 1 0 -0.087700 1.046982 -1.506604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770240 3.8576273 2.4536521 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 142.1975957881 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) = 0.111655242377 A.U. after 10 cycles Convg = 0.7109D-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 0.000053794 0.000126701 0.000001921 2 6 -0.000024020 0.000029431 0.000011464 3 6 -0.000015295 0.000032788 -0.000005778 4 6 0.000044737 0.000136098 0.000001043 5 1 -0.000004281 0.000001057 -0.000033089 6 1 0.000007807 -0.000055217 0.000016525 7 1 -0.000004892 -0.000001523 0.000033118 8 1 0.000004628 -0.000066180 -0.000019932 9 1 0.000027193 -0.000022562 -0.000000857 10 1 0.000023246 -0.000021671 0.000001856 11 6 -0.000045017 -0.000026585 0.000147176 12 1 0.000003395 0.000037461 -0.000009757 13 6 -0.000043124 -0.000032725 -0.000149746 14 1 0.000007249 0.000038986 0.000007459 15 1 -0.000016552 -0.000087932 -0.000009068 16 1 -0.000018868 -0.000088127 0.000007666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149746 RMS 0.000050874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119517 RMS 0.000014709 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 --- -0.05125 0.00531 0.01238 0.01483 0.02139 Eigenvalues --- 0.02692 0.02756 0.03045 0.03118 0.03781 Eigenvalues --- 0.03981 0.04738 0.05110 0.05457 0.05810 Eigenvalues --- 0.05862 0.06061 0.06546 0.07752 0.07809 Eigenvalues --- 0.09203 0.10637 0.11669 0.12502 0.12686 Eigenvalues --- 0.13092 0.13489 0.16103 0.25005 0.25164 Eigenvalues --- 0.27483 0.28129 0.28222 0.28641 0.28979 Eigenvalues --- 0.29298 0.33430 0.33491 0.37945 0.39191 Eigenvalues --- 0.40586 0.57237 Eigenvectors required to have negative eigenvalues: R1 R13 R5 R21 D9 1 0.34148 0.33814 0.23341 0.23135 0.17550 D14 R8 R14 R6 R22 1 -0.17338 0.16109 0.15826 0.15092 0.14919 RFO step: Lambda0=4.427061681D-08 Lambda=-5.65448668D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023216 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00474 0.00001 0.00000 -0.00009 -0.00009 4.00465 R2 2.61322 -0.00002 0.00000 0.00020 0.00020 2.61342 R3 2.07917 -0.00001 0.00000 -0.00002 -0.00002 2.07915 R4 2.07797 0.00001 0.00000 0.00001 0.00001 2.07798 R5 4.86915 0.00001 0.00000 -0.00004 -0.00004 4.86911 R6 5.12452 0.00000 0.00000 -0.00022 -0.00022 5.12430 R7 4.47288 0.00005 0.00000 0.00172 0.00172 4.47460 R8 4.51725 0.00001 0.00000 0.00052 0.00052 4.51777 R9 4.54069 0.00000 0.00000 -0.00022 -0.00022 4.54048 R10 2.07657 0.00000 0.00000 0.00001 0.00001 2.07659 R11 2.61118 0.00000 0.00000 0.00017 0.00017 2.61134 R12 2.08022 -0.00002 0.00000 0.00000 0.00000 2.08022 R13 4.00480 0.00001 0.00000 -0.00039 -0.00039 4.00440 R14 4.51717 0.00001 0.00000 0.00034 0.00034 4.51751 R15 4.54126 0.00000 0.00000 -0.00052 -0.00052 4.54073 R16 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658 R17 2.61119 -0.00001 0.00000 0.00015 0.00015 2.61134 R18 2.08023 -0.00002 0.00000 0.00000 0.00000 2.08023 R19 2.07917 -0.00001 0.00000 -0.00002 -0.00002 2.07915 R20 2.07796 0.00001 0.00000 0.00002 0.00002 2.07798 R21 4.86922 0.00001 0.00000 -0.00033 -0.00033 4.86889 R22 5.12439 0.00000 0.00000 -0.00029 -0.00029 5.12411 R23 4.47301 0.00005 0.00000 0.00155 0.00155 4.47456 R24 5.22805 0.00000 0.00000 -0.00062 -0.00062 5.22744 R25 5.22803 0.00000 0.00000 -0.00066 -0.00066 5.22737 R26 2.08218 -0.00001 0.00000 -0.00002 -0.00002 2.08216 R27 2.64124 -0.00012 0.00000 -0.00045 -0.00045 2.64079 R28 2.08218 -0.00001 0.00000 -0.00001 -0.00001 2.08216 A1 1.91889 -0.00001 0.00000 -0.00003 -0.00003 1.91887 A2 2.09455 -0.00001 0.00000 -0.00025 -0.00025 2.09430 A3 2.09441 0.00000 0.00000 -0.00012 -0.00012 2.09428 A4 2.34794 -0.00001 0.00000 -0.00003 -0.00003 2.34791 A5 1.57349 -0.00001 0.00000 -0.00005 -0.00005 1.57344 A6 1.72168 -0.00001 0.00000 -0.00002 -0.00002 1.72166 A7 2.01162 0.00001 0.00000 0.00031 0.00031 2.01194 A8 1.37915 0.00001 0.00000 0.00041 0.00041 1.37956 A9 2.09709 0.00000 0.00000 0.00039 0.00039 2.09749 A10 1.28641 0.00001 0.00000 0.00043 0.00043 1.28684 A11 1.33011 -0.00001 0.00000 -0.00007 -0.00007 1.33005 A12 2.05818 -0.00001 0.00000 -0.00022 -0.00022 2.05795 A13 0.83719 0.00000 0.00000 0.00002 0.00002 0.83721 A14 0.76368 0.00000 0.00000 -0.00007 -0.00007 0.76361 A15 0.87220 -0.00001 0.00000 -0.00013 -0.00013 0.87207 A16 0.79610 0.00000 0.00000 0.00006 0.00006 0.79615 A17 1.54185 0.00001 0.00000 0.00017 0.00017 1.54202 A18 2.20953 -0.00001 0.00000 -0.00019 -0.00019 2.20934 A19 1.26701 0.00002 0.00000 0.00094 0.00094 1.26796 A20 1.47909 -0.00001 0.00000 0.00001 0.00001 1.47910 A21 2.01304 0.00003 0.00000 0.00102 0.00102 2.01406 A22 2.09473 -0.00001 0.00000 -0.00017 -0.00017 2.09456 A23 2.00236 0.00002 0.00000 0.00013 0.00013 2.00249 A24 2.11648 -0.00002 0.00000 -0.00029 -0.00029 2.11619 A25 0.79604 0.00000 0.00000 0.00010 0.00010 0.79615 A26 1.54168 0.00001 0.00000 0.00018 0.00018 1.54186 A27 2.20948 -0.00001 0.00000 -0.00007 -0.00007 2.20940 A28 1.26721 0.00002 0.00000 0.00096 0.00096 1.26817 A29 1.47929 -0.00001 0.00000 -0.00004 -0.00004 1.47925 A30 2.01306 0.00003 0.00000 0.00111 0.00111 2.01417 A31 2.09477 -0.00001 0.00000 -0.00022 -0.00022 2.09456 A32 2.00235 0.00002 0.00000 0.00013 0.00013 2.00247 A33 2.11646 -0.00002 0.00000 -0.00030 -0.00030 2.11616 A34 1.91881 -0.00001 0.00000 -0.00003 -0.00003 1.91879 A35 2.09454 -0.00001 0.00000 -0.00025 -0.00025 2.09429 A36 2.09438 0.00001 0.00000 -0.00014 -0.00014 2.09424 A37 2.34788 -0.00001 0.00000 -0.00001 -0.00001 2.34787 A38 1.57358 -0.00001 0.00000 -0.00008 -0.00008 1.57350 A39 1.72140 -0.00001 0.00000 0.00001 0.00001 1.72141 A40 2.01160 0.00001 0.00000 0.00032 0.00032 2.01192 A41 1.37891 0.00001 0.00000 0.00048 0.00048 1.37939 A42 2.09707 0.00000 0.00000 0.00044 0.00044 2.09751 A43 1.28652 0.00001 0.00000 0.00044 0.00044 1.28696 A44 1.33053 -0.00001 0.00000 -0.00013 -0.00013 1.33040 A45 2.05849 -0.00002 0.00000 -0.00023 -0.00023 2.05826 A46 0.83721 0.00000 0.00000 0.00003 0.00003 0.83724 A47 0.76366 0.00000 0.00000 -0.00003 -0.00003 0.76363 A48 0.87220 -0.00001 0.00000 -0.00011 -0.00011 0.87209 A49 2.08857 -0.00001 0.00000 -0.00025 -0.00025 2.08832 A50 2.11499 0.00001 0.00000 0.00003 0.00003 2.11502 A51 2.14697 -0.00002 0.00000 -0.00031 -0.00031 2.14666 A52 1.56806 0.00001 0.00000 0.00010 0.00010 1.56817 A53 1.74411 -0.00002 0.00000 -0.00034 -0.00034 1.74377 A54 1.76806 0.00001 0.00000 0.00009 0.00009 1.76815 A55 2.06621 0.00000 0.00000 0.00020 0.00020 2.06641 A56 1.56806 0.00001 0.00000 0.00002 0.00002 1.56808 A57 2.14709 -0.00002 0.00000 -0.00029 -0.00029 2.14680 A58 2.11501 0.00001 0.00000 0.00003 0.00003 2.11503 A59 2.08854 -0.00001 0.00000 -0.00022 -0.00022 2.08832 A60 1.76819 0.00001 0.00000 -0.00001 -0.00001 1.76819 A61 1.74423 -0.00002 0.00000 -0.00033 -0.00033 1.74390 A62 2.06623 0.00000 0.00000 0.00017 0.00017 2.06639 D1 0.00027 0.00000 0.00000 -0.00005 -0.00005 0.00022 D2 1.78544 -0.00001 0.00000 0.00028 0.00028 1.78572 D3 -1.80171 0.00001 0.00000 0.00017 0.00017 -1.80154 D4 -0.04747 -0.00001 0.00000 -0.00020 -0.00020 -0.04767 D5 -0.40615 0.00000 0.00000 -0.00010 -0.00010 -0.40624 D6 0.45695 -0.00001 0.00000 -0.00023 -0.00023 0.45672 D7 -1.78504 0.00001 0.00000 -0.00032 -0.00032 -1.78536 D8 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D9 2.69616 0.00002 0.00000 -0.00010 -0.00010 2.69606 D10 -1.83279 0.00000 0.00000 -0.00047 -0.00047 -1.83325 D11 -2.19146 0.00001 0.00000 -0.00036 -0.00036 -2.19183 D12 -1.32836 0.00000 0.00000 -0.00050 -0.00050 -1.32886 D13 1.80197 -0.00001 0.00000 -0.00023 -0.00023 1.80173 D14 -2.69605 -0.00002 0.00000 0.00010 0.00010 -2.69596 D15 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D16 1.75422 -0.00002 0.00000 -0.00038 -0.00038 1.75384 D17 1.39554 -0.00001 0.00000 -0.00028 -0.00028 1.39527 D18 2.25864 -0.00002 0.00000 -0.00041 -0.00041 2.25823 D19 0.04832 0.00001 0.00000 0.00004 0.00004 0.04835 D20 1.83349 0.00000 0.00000 0.00037 0.00037 1.83385 D21 -1.75366 0.00002 0.00000 0.00025 0.00025 -1.75341 D22 0.00057 0.00000 0.00000 -0.00011 -0.00011 0.00046 D23 -0.35810 0.00001 0.00000 -0.00001 -0.00001 -0.35811 D24 0.50499 0.00000 0.00000 -0.00014 -0.00014 0.50485 D25 0.40651 0.00000 0.00000 0.00002 0.00002 0.40654 D26 2.19168 -0.00001 0.00000 0.00035 0.00035 2.19204 D27 -1.39547 0.00001 0.00000 0.00024 0.00024 -1.39523 D28 0.35877 -0.00001 0.00000 -0.00013 -0.00013 0.35865 D29 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D30 0.86319 -0.00001 0.00000 -0.00015 -0.00015 0.86304 D31 -0.45653 0.00001 0.00000 0.00016 0.00016 -0.45636 D32 1.32864 0.00000 0.00000 0.00049 0.00049 1.32913 D33 -2.25851 0.00002 0.00000 0.00038 0.00038 -2.25813 D34 -0.50427 0.00000 0.00000 0.00001 0.00001 -0.50426 D35 -0.86295 0.00001 0.00000 0.00012 0.00012 -0.86283 D36 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00014 D37 -0.00018 0.00000 0.00000 0.00004 0.00004 -0.00014 D38 2.17130 0.00000 0.00000 0.00014 0.00014 2.17144 D39 2.18931 -0.00002 0.00000 -0.00014 -0.00014 2.18917 D40 -1.92239 -0.00001 0.00000 -0.00004 -0.00004 -1.92243 D41 2.79821 0.00001 0.00000 0.00005 0.00005 2.79826 D42 -1.31349 0.00001 0.00000 0.00015 0.00015 -1.31334 D43 1.76588 0.00000 0.00000 0.00008 0.00008 1.76597 D44 -2.34582 0.00000 0.00000 0.00018 0.00018 -2.34563 D45 1.94362 -0.00001 0.00000 0.00016 0.00016 1.94379 D46 -0.98294 0.00000 0.00000 -0.00004 -0.00004 -0.98297 D47 1.98059 0.00000 0.00000 -0.00020 -0.00020 1.98039 D48 -2.95157 0.00000 0.00000 0.00006 0.00006 -2.95151 D49 0.01196 -0.00001 0.00000 -0.00010 -0.00010 0.01186 D50 0.60285 0.00001 0.00000 0.00094 0.00094 0.60379 D51 -2.71681 0.00001 0.00000 0.00078 0.00078 -2.71603 D52 -1.98019 0.00000 0.00000 0.00019 0.00019 -1.98000 D53 0.98328 0.00000 0.00000 0.00002 0.00002 0.98331 D54 -0.01182 0.00001 0.00000 0.00018 0.00018 -0.01165 D55 2.95165 0.00000 0.00000 0.00001 0.00001 2.95166 D56 2.71698 -0.00001 0.00000 -0.00088 -0.00088 2.71610 D57 -0.60273 -0.00001 0.00000 -0.00104 -0.00104 -0.60377 D58 0.50076 0.00000 0.00000 0.00004 0.00004 0.50081 D59 -2.17159 0.00000 0.00000 -0.00015 -0.00015 -2.17175 D60 -0.00018 0.00000 0.00000 0.00004 0.00004 -0.00014 D61 1.92206 0.00001 0.00000 0.00003 0.00003 1.92209 D62 -2.18972 0.00002 0.00000 0.00023 0.00023 -2.18949 D63 1.31367 -0.00001 0.00000 -0.00026 -0.00026 1.31341 D64 -2.79810 -0.00001 0.00000 -0.00006 -0.00006 -2.79817 D65 2.34596 -0.00001 0.00000 -0.00025 -0.00025 2.34571 D66 -1.76581 0.00000 0.00000 -0.00005 -0.00005 -1.76587 D67 -0.72886 -0.00001 0.00000 -0.00003 -0.00003 -0.72889 D68 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D69 -1.08175 -0.00001 0.00000 -0.00010 -0.00010 -1.08185 D70 -2.96575 0.00001 0.00000 0.00024 0.00024 -2.96551 D71 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D72 0.72894 0.00001 0.00000 0.00005 0.00005 0.72899 D73 -0.35280 0.00000 0.00000 -0.00008 -0.00008 -0.35288 D74 -2.23680 0.00001 0.00000 0.00025 0.00025 -2.23655 D75 0.35306 0.00000 0.00000 0.00004 0.00004 0.35310 D76 1.08191 0.00001 0.00000 0.00011 0.00011 1.08202 D77 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D78 -1.88383 0.00001 0.00000 0.00031 0.00031 -1.88352 D79 2.23683 -0.00001 0.00000 -0.00024 -0.00024 2.23659 D80 2.96568 -0.00001 0.00000 -0.00017 -0.00017 2.96551 D81 1.88394 -0.00001 0.00000 -0.00030 -0.00030 1.88364 D82 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-2.605494D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1192 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0996 -DE/DX = 0.0 ! ! R5 R(1,10) 2.5766 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7118 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3669 -DE/DX = 0.0 ! ! R8 R(2,5) 2.3904 -DE/DX = 0.0 ! ! R9 R(2,6) 2.4028 -DE/DX = 0.0 ! ! R10 R(2,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(2,13) 1.3818 -DE/DX = 0.0 ! ! R12 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R13 R(3,4) 2.1192 -DE/DX = 0.0 ! ! R14 R(3,7) 2.3904 -DE/DX = 0.0 ! ! R15 R(3,8) 2.4031 -DE/DX = 0.0 ! ! R16 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R17 R(3,11) 1.3818 -DE/DX = 0.0 ! ! R18 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R19 R(4,7) 1.1003 -DE/DX = 0.0 ! ! R20 R(4,8) 1.0996 -DE/DX = 0.0 ! ! R21 R(4,9) 2.5767 -DE/DX = 0.0 ! ! R22 R(4,11) 2.7117 -DE/DX = 0.0 ! ! R23 R(4,15) 2.367 -DE/DX = 0.0 ! ! R24 R(6,13) 2.7666 -DE/DX = 0.0 ! ! R25 R(8,11) 2.7666 -DE/DX = 0.0 ! ! R26 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R27 R(11,13) 1.3977 -DE/DX = -0.0001 ! ! R28 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9444 -DE/DX = 0.0 ! ! A2 A(4,1,5) 120.0089 -DE/DX = 0.0 ! ! A3 A(4,1,6) 120.0006 -DE/DX = 0.0 ! ! A4 A(4,1,10) 134.527 -DE/DX = 0.0 ! ! A5 A(4,1,13) 90.1541 -DE/DX = 0.0 ! ! A6 A(4,1,16) 98.6447 -DE/DX = 0.0 ! ! A7 A(5,1,6) 115.2575 -DE/DX = 0.0 ! ! A8 A(5,1,10) 79.0192 -DE/DX = 0.0 ! ! A9 A(5,1,13) 120.1546 -DE/DX = 0.0 ! ! A10 A(5,1,16) 73.7058 -DE/DX = 0.0 ! ! A11 A(6,1,10) 76.21 -DE/DX = 0.0 ! ! A12 A(6,1,16) 117.9248 -DE/DX = 0.0 ! ! A13 A(10,1,13) 47.9673 -DE/DX = 0.0 ! ! A14 A(10,1,16) 43.7556 -DE/DX = 0.0 ! ! A15 A(13,1,16) 49.9732 -DE/DX = 0.0 ! ! A16 A(5,2,6) 45.6129 -DE/DX = 0.0 ! ! A17 A(5,2,10) 88.3416 -DE/DX = 0.0 ! ! A18 A(5,2,13) 126.5967 -DE/DX = 0.0 ! ! A19 A(5,2,16) 72.5946 -DE/DX = 0.0 ! ! A20 A(6,2,10) 84.7455 -DE/DX = 0.0 ! ! A21 A(6,2,16) 115.3387 -DE/DX = 0.0 ! ! A22 A(10,2,13) 120.0189 -DE/DX = 0.0 ! ! A23 A(10,2,16) 114.7268 -DE/DX = 0.0 ! ! A24 A(13,2,16) 121.2652 -DE/DX = 0.0 ! ! A25 A(7,3,8) 45.61 -DE/DX = 0.0 ! ! A26 A(7,3,9) 88.3317 -DE/DX = 0.0 ! ! A27 A(7,3,11) 126.5937 -DE/DX = 0.0 ! ! A28 A(7,3,15) 72.606 -DE/DX = 0.0 ! ! A29 A(8,3,9) 84.7573 -DE/DX = 0.0 ! ! A30 A(8,3,15) 115.3398 -DE/DX = 0.0 ! ! A31 A(9,3,11) 120.0217 -DE/DX = 0.0 ! ! A32 A(9,3,15) 114.726 -DE/DX = 0.0 ! ! A33 A(11,3,15) 121.264 -DE/DX = 0.0 ! ! A34 A(1,4,3) 109.94 -DE/DX = 0.0 ! ! A35 A(1,4,7) 120.0083 -DE/DX = 0.0 ! ! A36 A(1,4,8) 119.9994 -DE/DX = 0.0 ! ! A37 A(1,4,9) 134.5234 -DE/DX = 0.0 ! ! A38 A(1,4,11) 90.1592 -DE/DX = 0.0 ! ! A39 A(1,4,15) 98.6292 -DE/DX = 0.0 ! ! A40 A(7,4,8) 115.2563 -DE/DX = 0.0 ! ! A41 A(7,4,9) 79.006 -DE/DX = 0.0 ! ! A42 A(7,4,11) 120.1533 -DE/DX = 0.0 ! ! A43 A(7,4,15) 73.7121 -DE/DX = 0.0 ! ! A44 A(8,4,9) 76.2337 -DE/DX = 0.0 ! ! A45 A(8,4,15) 117.9428 -DE/DX = 0.0 ! ! A46 A(9,4,11) 47.9685 -DE/DX = 0.0 ! ! A47 A(9,4,15) 43.7545 -DE/DX = 0.0 ! ! A48 A(11,4,15) 49.9735 -DE/DX = 0.0 ! ! A49 A(3,11,12) 119.6661 -DE/DX = 0.0 ! ! A50 A(3,11,13) 121.18 -DE/DX = 0.0 ! ! A51 A(4,11,12) 123.0124 -DE/DX = 0.0 ! ! A52 A(4,11,13) 89.8435 -DE/DX = 0.0 ! ! A53 A(8,11,12) 99.9301 -DE/DX = 0.0 ! ! A54 A(8,11,13) 101.3024 -DE/DX = 0.0 ! ! A55 A(12,11,13) 118.3851 -DE/DX = 0.0 ! ! A56 A(1,13,11) 89.8432 -DE/DX = 0.0 ! ! A57 A(1,13,14) 123.0194 -DE/DX = 0.0 ! ! A58 A(2,13,11) 121.1811 -DE/DX = 0.0 ! ! A59 A(2,13,14) 119.6645 -DE/DX = 0.0 ! ! A60 A(6,13,11) 101.3101 -DE/DX = 0.0 ! ! A61 A(6,13,14) 99.9369 -DE/DX = 0.0 ! ! A62 A(11,13,14) 118.3861 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 0.0157 -DE/DX = 0.0 ! ! D2 D(2,1,4,7) 102.2983 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -103.2302 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) -2.7198 -DE/DX = 0.0 ! ! D5 D(2,1,4,11) -23.2705 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) 26.1814 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -102.2754 -DE/DX = 0.0 ! ! D8 D(5,1,4,7) 0.0072 -DE/DX = 0.0 ! ! D9 D(5,1,4,8) 154.4787 -DE/DX = 0.0 ! ! D10 D(5,1,4,9) -105.0109 -DE/DX = 0.0 ! ! D11 D(5,1,4,11) -125.5616 -DE/DX = 0.0 ! ! D12 D(5,1,4,15) -76.1097 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) 103.245 -DE/DX = 0.0 ! ! D14 D(6,1,4,7) -154.4724 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) -0.0009 -DE/DX = 0.0 ! ! D16 D(6,1,4,9) 100.5095 -DE/DX = 0.0 ! ! D17 D(6,1,4,11) 79.9588 -DE/DX = 0.0 ! ! D18 D(6,1,4,15) 129.4107 -DE/DX = 0.0 ! ! D19 D(10,1,4,3) 2.7684 -DE/DX = 0.0 ! ! D20 D(10,1,4,7) 105.051 -DE/DX = 0.0 ! ! D21 D(10,1,4,8) -100.4776 -DE/DX = 0.0 ! ! D22 D(10,1,4,9) 0.0328 -DE/DX = 0.0 ! ! D23 D(10,1,4,11) -20.5178 -DE/DX = 0.0 ! ! D24 D(10,1,4,15) 28.9341 -DE/DX = 0.0 ! ! D25 D(13,1,4,3) 23.2916 -DE/DX = 0.0 ! ! D26 D(13,1,4,7) 125.5742 -DE/DX = 0.0 ! ! D27 D(13,1,4,8) -79.9544 -DE/DX = 0.0 ! ! D28 D(13,1,4,9) 20.556 -DE/DX = 0.0 ! ! D29 D(13,1,4,11) 0.0054 -DE/DX = 0.0 ! ! D30 D(13,1,4,15) 49.4573 -DE/DX = 0.0 ! ! D31 D(16,1,4,3) -26.157 -DE/DX = 0.0 ! ! D32 D(16,1,4,7) 76.1256 -DE/DX = 0.0 ! ! D33 D(16,1,4,8) -129.403 -DE/DX = 0.0 ! ! D34 D(16,1,4,9) -28.8926 -DE/DX = 0.0 ! ! D35 D(16,1,4,11) -49.4432 -DE/DX = 0.0 ! ! D36 D(16,1,4,15) 0.0087 -DE/DX = 0.0 ! ! D37 D(4,1,13,11) -0.0104 -DE/DX = 0.0 ! ! D38 D(4,1,13,14) 124.4065 -DE/DX = 0.0 ! ! D39 D(5,1,13,11) 125.4382 -DE/DX = 0.0 ! ! D40 D(5,1,13,14) -110.1449 -DE/DX = 0.0 ! ! D41 D(10,1,13,11) 160.3258 -DE/DX = 0.0 ! ! D42 D(10,1,13,14) -75.2573 -DE/DX = 0.0 ! ! D43 D(16,1,13,11) 101.1777 -DE/DX = 0.0 ! ! D44 D(16,1,13,14) -134.4054 -DE/DX = 0.0 ! ! D45 D(13,2,6,1) 111.3615 -DE/DX = 0.0 ! ! D46 D(5,2,13,11) -56.3181 -DE/DX = 0.0 ! ! D47 D(5,2,13,14) 113.4794 -DE/DX = 0.0 ! ! D48 D(10,2,13,11) -169.1123 -DE/DX = 0.0 ! ! D49 D(10,2,13,14) 0.6853 -DE/DX = 0.0 ! ! D50 D(16,2,13,11) 34.5406 -DE/DX = 0.0 ! ! D51 D(16,2,13,14) -155.6618 -DE/DX = 0.0 ! ! D52 D(7,3,11,12) -113.4564 -DE/DX = 0.0 ! ! D53 D(7,3,11,13) 56.3381 -DE/DX = 0.0 ! ! D54 D(9,3,11,12) -0.6775 -DE/DX = 0.0 ! ! D55 D(9,3,11,13) 169.117 -DE/DX = 0.0 ! ! D56 D(15,3,11,12) 155.6717 -DE/DX = 0.0 ! ! D57 D(15,3,11,13) -34.5338 -DE/DX = 0.0 ! ! D58 D(11,4,8,3) 28.6917 -DE/DX = 0.0 ! ! D59 D(1,4,11,12) -124.4232 -DE/DX = 0.0 ! ! D60 D(1,4,11,13) -0.0104 -DE/DX = 0.0 ! ! D61 D(7,4,11,12) 110.1257 -DE/DX = 0.0 ! ! D62 D(7,4,11,13) -125.4615 -DE/DX = 0.0 ! ! D63 D(9,4,11,12) 75.2677 -DE/DX = 0.0 ! ! D64 D(9,4,11,13) -160.3195 -DE/DX = 0.0 ! ! D65 D(15,4,11,12) 134.4136 -DE/DX = 0.0 ! ! D66 D(15,4,11,13) -101.1737 -DE/DX = 0.0 ! ! D67 D(3,11,13,1) -41.7606 -DE/DX = 0.0 ! ! D68 D(3,11,13,2) -0.0006 -DE/DX = 0.0 ! ! D69 D(3,11,13,6) -61.9797 -DE/DX = 0.0 ! ! D70 D(3,11,13,14) -169.925 -DE/DX = 0.0 ! ! D71 D(4,11,13,1) 0.0053 -DE/DX = 0.0 ! ! D72 D(4,11,13,2) 41.7653 -DE/DX = 0.0 ! ! D73 D(4,11,13,6) -20.2137 -DE/DX = 0.0 ! ! D74 D(4,11,13,14) -128.1591 -DE/DX = 0.0 ! ! D75 D(8,11,13,1) 20.229 -DE/DX = 0.0 ! ! D76 D(8,11,13,2) 61.989 -DE/DX = 0.0 ! ! D77 D(8,11,13,6) 0.0099 -DE/DX = 0.0 ! ! D78 D(8,11,13,14) -107.9354 -DE/DX = 0.0 ! ! D79 D(12,11,13,1) 128.161 -DE/DX = 0.0 ! ! D80 D(12,11,13,2) 169.921 -DE/DX = 0.0 ! ! D81 D(12,11,13,6) 107.942 -DE/DX = 0.0 ! ! D82 D(12,11,13,14) -0.0034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261125 1.450840 0.691409 2 6 0 -0.513617 -0.384466 1.414253 3 6 0 -0.513745 -0.384443 -1.414224 4 6 0 0.261325 1.450786 -0.691446 5 1 0 -0.517743 1.999711 1.241547 6 1 0 1.199848 1.291168 1.241368 7 1 0 -0.517321 1.999716 -1.241844 8 1 0 1.200218 1.291084 -1.241098 9 1 0 -0.371649 -0.273779 -2.498238 10 1 0 -0.371334 -0.273811 2.498245 11 6 0 0.279660 -1.260855 -0.698872 12 1 0 1.045920 -1.854560 -1.222714 13 6 0 0.279713 -1.260864 0.698811 14 1 0 1.045970 -1.854616 1.222604 15 1 0 -1.506539 -0.082563 -1.046786 16 1 0 -1.506486 -0.082640 1.046984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119216 0.000000 3 C 2.898686 2.828477 0.000000 4 C 1.382855 2.898733 2.119246 0.000000 5 H 1.100248 2.390428 3.568939 2.155162 0.000000 6 H 1.099614 2.402832 3.577184 2.154547 1.857996 7 H 2.155159 3.569200 2.390385 1.100251 2.483390 8 H 2.154531 3.577093 2.403130 1.099610 3.101140 9 H 3.680837 3.916630 1.098874 2.576679 4.379051 10 H 2.576642 1.098876 3.916623 3.680845 2.601851 11 C 3.047378 2.421290 1.381780 2.711712 3.877159 12 H 3.899416 3.398077 2.151854 3.438480 4.834566 13 C 2.711778 1.381775 2.421282 3.047326 3.400272 14 H 3.438632 2.151833 3.398085 3.899351 4.159494 15 H 2.915010 2.670909 1.100810 2.367016 3.248084 16 H 2.366948 1.100806 2.670986 2.915251 2.313364 6 7 8 9 10 6 H 0.000000 7 H 3.101137 0.000000 8 H 2.482467 1.857983 0.000000 9 H 4.347794 2.601639 2.549502 0.000000 10 H 2.549022 4.379327 4.347570 4.996483 0.000000 11 C 3.335281 3.400194 2.766555 2.153193 3.408755 12 H 3.998875 4.159271 3.149480 2.476960 4.284031 13 C 2.766566 3.877214 3.335119 3.408773 2.153160 14 H 3.149602 4.834590 3.998632 4.284082 2.476884 15 H 3.800963 2.313543 3.041578 1.852363 3.727267 16 H 3.041279 3.248597 3.801143 3.727330 1.852370 11 12 13 14 15 11 C 0.000000 12 H 1.101840 0.000000 13 C 1.397683 2.152164 0.000000 14 H 2.152175 2.445319 1.101840 0.000000 15 H 2.167931 3.112230 2.761558 3.847806 0.000000 16 H 2.761616 3.847858 2.167935 3.112198 2.093770 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 1.456113 0.691454 0.251999 2 6 0 -0.383717 1.414249 -0.511987 3 6 0 -0.383624 -1.414229 -0.512101 4 6 0 1.456094 -0.691401 0.252206 5 1 0 2.000400 1.241601 -0.530071 6 1 0 1.301926 1.241414 1.191638 7 1 0 2.000469 -1.241789 -0.529638 8 1 0 1.301906 -1.241053 1.192021 9 1 0 -0.272102 -2.498239 -0.370651 10 1 0 -0.272257 2.498244 -0.370360 11 6 0 -1.255393 -0.698895 0.286418 12 1 0 -1.844588 -1.222748 1.056144 13 6 0 -1.255437 0.698789 0.286464 14 1 0 -1.844705 1.222571 1.056182 15 1 0 -0.087570 -1.046788 -1.506648 16 1 0 -0.087700 1.046982 -1.506604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770240 3.8576273 2.4536521 ********************************************************************** 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 -- -1.36472 -1.17084 -1.10552 -0.89138 -0.80931 Alpha occ. eigenvalues -- -0.68408 -0.61836 -0.58402 -0.53128 -0.51042 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45570 -0.43859 -0.42472 Alpha occ. eigenvalues -- -0.32497 -0.32396 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10688 0.15320 0.15509 Alpha virt. eigenvalues -- 0.16101 0.16359 0.16857 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18948 0.19150 0.20521 0.20548 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212186 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169161 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169152 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895398 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892012 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 0.895397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892017 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897593 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897598 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165078 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878503 13 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165091 0.000000 0.000000 0.000000 14 H 0.000000 0.878505 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.890066 Mulliken atomic charges: 1 1 C -0.212186 2 C -0.169161 3 C -0.169152 4 C -0.212173 5 H 0.104602 6 H 0.107988 7 H 0.104603 8 H 0.107983 9 H 0.102407 10 H 0.102402 11 C -0.165078 12 H 0.121497 13 C -0.165091 14 H 0.121495 15 H 0.109930 16 H 0.109934 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000403 2 C 0.043176 3 C 0.043185 4 C 0.000413 11 C -0.043581 13 C -0.043595 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5463 Y= 0.0000 Z= -0.1268 Tot= 0.5608 N-N= 1.421975957881D+02 E-N=-2.403629189604D+02 KE=-2.140081884983D+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\\Optimisation TS Frozen Coordiante Meth d UNFREEZE\\0,1\C,0.2611249049,1.4508401504,0.6914091706\C,-0.51361697 42,-0.3844661914,1.4142532141\C,-0.5137446539,-0.3844430871,-1.4142239 55\C,0.2613246393,1.4507856159,-0.6914457019\H,-0.5177426098,1.9997108 221,1.2415466581\H,1.1998477692,1.2911683077,1.2413681245\H,-0.5173214 234,1.9997159181,-1.2418436951\H,1.2002178545,1.2910843409,-1.24109845 93\H,-0.3716492038,-0.2737785582,-2.4982375759\H,-0.3713338519,-0.2738 11108,2.4982454133\C,0.2796598956,-1.2608547092,-0.698872193\H,1.04592 04543,-1.8545599265,-1.222714379\C,0.2797129147,-1.2608641418,0.698811 1132\H,1.0459704405,-1.8546161826,1.2226043122\H,-1.5065391716,-0.0825 625345,-1.0467862201\H,-1.5064859045,-0.082639956,1.0469841733\\Versio n=EM64L-G09RevC.01\State=1-A\HF=0.1116552\RMSD=7.109e-09\RMSF=5.087e-0 5\Dipole=-0.0486411,0.2152029,-0.0000125\PG=C01 [X(C6H10)]\\@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 1 minutes 0.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 13:22:34 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 ------------------------------------------------ Optimisation TS Frozen Coordiante Methd UNFREEZE ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2611249049,1.4508401504,0.6914091706 C,0,-0.5136169742,-0.3844661914,1.4142532141 C,0,-0.5137446539,-0.3844430871,-1.414223955 C,0,0.2613246393,1.4507856159,-0.6914457019 H,0,-0.5177426098,1.9997108221,1.2415466581 H,0,1.1998477692,1.2911683077,1.2413681245 H,0,-0.5173214234,1.9997159181,-1.2418436951 H,0,1.2002178545,1.2910843409,-1.2410984593 H,0,-0.3716492038,-0.2737785582,-2.4982375759 H,0,-0.3713338519,-0.273811108,2.4982454133 C,0,0.2796598956,-1.2608547092,-0.698872193 H,0,1.0459204543,-1.8545599265,-1.222714379 C,0,0.2797129147,-1.2608641418,0.6988111132 H,0,1.0459704405,-1.8546161826,1.2226043122 H,0,-1.5065391716,-0.0825625345,-1.0467862201 H,0,-1.5064859045,-0.082639956,1.0469841733 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1192 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0996 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.5766 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7118 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3669 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.3904 calculate D2E/DX2 analytically ! ! R9 R(2,6) 2.4028 calculate D2E/DX2 analytically ! ! R10 R(2,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(2,13) 1.3818 calculate D2E/DX2 analytically ! ! R12 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(3,4) 2.1192 calculate D2E/DX2 analytically ! ! R14 R(3,7) 2.3904 calculate D2E/DX2 analytically ! ! R15 R(3,8) 2.4031 calculate D2E/DX2 analytically ! ! R16 R(3,9) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(3,11) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R19 R(4,7) 1.1003 calculate D2E/DX2 analytically ! ! R20 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! R21 R(4,9) 2.5767 calculate D2E/DX2 analytically ! ! R22 R(4,11) 2.7117 calculate D2E/DX2 analytically ! ! R23 R(4,15) 2.367 calculate D2E/DX2 analytically ! ! R24 R(6,13) 2.7666 calculate D2E/DX2 analytically ! ! R25 R(8,11) 2.7666 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.3977 calculate D2E/DX2 analytically ! ! R28 R(13,14) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9444 calculate D2E/DX2 analytically ! ! A2 A(4,1,5) 120.0089 calculate D2E/DX2 analytically ! ! A3 A(4,1,6) 120.0006 calculate D2E/DX2 analytically ! ! A4 A(4,1,10) 134.527 calculate D2E/DX2 analytically ! ! A5 A(4,1,13) 90.1541 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 98.6447 calculate D2E/DX2 analytically ! ! A7 A(5,1,6) 115.2575 calculate D2E/DX2 analytically ! ! A8 A(5,1,10) 79.0192 calculate D2E/DX2 analytically ! ! A9 A(5,1,13) 120.1546 calculate D2E/DX2 analytically ! ! A10 A(5,1,16) 73.7058 calculate D2E/DX2 analytically ! ! A11 A(6,1,10) 76.21 calculate D2E/DX2 analytically ! ! A12 A(6,1,16) 117.9248 calculate D2E/DX2 analytically ! ! A13 A(10,1,13) 47.9673 calculate D2E/DX2 analytically ! ! A14 A(10,1,16) 43.7556 calculate D2E/DX2 analytically ! ! A15 A(13,1,16) 49.9732 calculate D2E/DX2 analytically ! ! A16 A(5,2,6) 45.6129 calculate D2E/DX2 analytically ! ! A17 A(5,2,10) 88.3416 calculate D2E/DX2 analytically ! ! A18 A(5,2,13) 126.5967 calculate D2E/DX2 analytically ! ! A19 A(5,2,16) 72.5946 calculate D2E/DX2 analytically ! ! A20 A(6,2,10) 84.7455 calculate D2E/DX2 analytically ! ! A21 A(6,2,16) 115.3387 calculate D2E/DX2 analytically ! ! A22 A(10,2,13) 120.0189 calculate D2E/DX2 analytically ! ! A23 A(10,2,16) 114.7268 calculate D2E/DX2 analytically ! ! A24 A(13,2,16) 121.2652 calculate D2E/DX2 analytically ! ! A25 A(7,3,8) 45.61 calculate D2E/DX2 analytically ! ! A26 A(7,3,9) 88.3317 calculate D2E/DX2 analytically ! ! A27 A(7,3,11) 126.5937 calculate D2E/DX2 analytically ! ! A28 A(7,3,15) 72.606 calculate D2E/DX2 analytically ! ! A29 A(8,3,9) 84.7573 calculate D2E/DX2 analytically ! ! A30 A(8,3,15) 115.3398 calculate D2E/DX2 analytically ! ! A31 A(9,3,11) 120.0217 calculate D2E/DX2 analytically ! ! A32 A(9,3,15) 114.726 calculate D2E/DX2 analytically ! ! A33 A(11,3,15) 121.264 calculate D2E/DX2 analytically ! ! A34 A(1,4,3) 109.94 calculate D2E/DX2 analytically ! ! A35 A(1,4,7) 120.0083 calculate D2E/DX2 analytically ! ! A36 A(1,4,8) 119.9994 calculate D2E/DX2 analytically ! ! A37 A(1,4,9) 134.5234 calculate D2E/DX2 analytically ! ! A38 A(1,4,11) 90.1592 calculate D2E/DX2 analytically ! ! A39 A(1,4,15) 98.6292 calculate D2E/DX2 analytically ! ! A40 A(7,4,8) 115.2563 calculate D2E/DX2 analytically ! ! A41 A(7,4,9) 79.006 calculate D2E/DX2 analytically ! ! A42 A(7,4,11) 120.1533 calculate D2E/DX2 analytically ! ! A43 A(7,4,15) 73.7121 calculate D2E/DX2 analytically ! ! A44 A(8,4,9) 76.2337 calculate D2E/DX2 analytically ! ! A45 A(8,4,15) 117.9428 calculate D2E/DX2 analytically ! ! A46 A(9,4,11) 47.9685 calculate D2E/DX2 analytically ! ! A47 A(9,4,15) 43.7545 calculate D2E/DX2 analytically ! ! A48 A(11,4,15) 49.9735 calculate D2E/DX2 analytically ! ! A49 A(3,11,12) 119.6661 calculate D2E/DX2 analytically ! ! A50 A(3,11,13) 121.18 calculate D2E/DX2 analytically ! ! A51 A(4,11,12) 123.0124 calculate D2E/DX2 analytically ! ! A52 A(4,11,13) 89.8435 calculate D2E/DX2 analytically ! ! A53 A(8,11,12) 99.9301 calculate D2E/DX2 analytically ! ! A54 A(8,11,13) 101.3024 calculate D2E/DX2 analytically ! ! A55 A(12,11,13) 118.3851 calculate D2E/DX2 analytically ! ! A56 A(1,13,11) 89.8432 calculate D2E/DX2 analytically ! ! A57 A(1,13,14) 123.0194 calculate D2E/DX2 analytically ! ! A58 A(2,13,11) 121.1811 calculate D2E/DX2 analytically ! ! A59 A(2,13,14) 119.6645 calculate D2E/DX2 analytically ! ! A60 A(6,13,11) 101.3101 calculate D2E/DX2 analytically ! ! A61 A(6,13,14) 99.9369 calculate D2E/DX2 analytically ! ! A62 A(11,13,14) 118.3861 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 0.0157 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,7) 102.2983 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) -103.2302 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,9) -2.7198 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,11) -23.2705 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) 26.1814 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -102.2754 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,7) 0.0072 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,8) 154.4787 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,9) -105.0109 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,11) -125.5616 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,15) -76.1097 calculate D2E/DX2 analytically ! ! D13 D(6,1,4,3) 103.245 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,7) -154.4724 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) -0.0009 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,9) 100.5095 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,11) 79.9588 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,15) 129.4107 calculate D2E/DX2 analytically ! ! D19 D(10,1,4,3) 2.7684 calculate D2E/DX2 analytically ! ! D20 D(10,1,4,7) 105.051 calculate D2E/DX2 analytically ! ! D21 D(10,1,4,8) -100.4776 calculate D2E/DX2 analytically ! ! D22 D(10,1,4,9) 0.0328 calculate D2E/DX2 analytically ! ! D23 D(10,1,4,11) -20.5178 calculate D2E/DX2 analytically ! ! D24 D(10,1,4,15) 28.9341 calculate D2E/DX2 analytically ! ! D25 D(13,1,4,3) 23.2916 calculate D2E/DX2 analytically ! ! D26 D(13,1,4,7) 125.5742 calculate D2E/DX2 analytically ! ! D27 D(13,1,4,8) -79.9544 calculate D2E/DX2 analytically ! ! D28 D(13,1,4,9) 20.556 calculate D2E/DX2 analytically ! ! D29 D(13,1,4,11) 0.0054 calculate D2E/DX2 analytically ! ! D30 D(13,1,4,15) 49.4573 calculate D2E/DX2 analytically ! ! D31 D(16,1,4,3) -26.157 calculate D2E/DX2 analytically ! ! D32 D(16,1,4,7) 76.1256 calculate D2E/DX2 analytically ! ! D33 D(16,1,4,8) -129.403 calculate D2E/DX2 analytically ! ! D34 D(16,1,4,9) -28.8926 calculate D2E/DX2 analytically ! ! D35 D(16,1,4,11) -49.4432 calculate D2E/DX2 analytically ! ! D36 D(16,1,4,15) 0.0087 calculate D2E/DX2 analytically ! ! D37 D(4,1,13,11) -0.0104 calculate D2E/DX2 analytically ! ! D38 D(4,1,13,14) 124.4065 calculate D2E/DX2 analytically ! ! D39 D(5,1,13,11) 125.4382 calculate D2E/DX2 analytically ! ! D40 D(5,1,13,14) -110.1449 calculate D2E/DX2 analytically ! ! D41 D(10,1,13,11) 160.3258 calculate D2E/DX2 analytically ! ! D42 D(10,1,13,14) -75.2573 calculate D2E/DX2 analytically ! ! D43 D(16,1,13,11) 101.1777 calculate D2E/DX2 analytically ! ! D44 D(16,1,13,14) -134.4054 calculate D2E/DX2 analytically ! ! D45 D(13,2,6,1) 111.3615 calculate D2E/DX2 analytically ! ! D46 D(5,2,13,11) -56.3181 calculate D2E/DX2 analytically ! ! D47 D(5,2,13,14) 113.4794 calculate D2E/DX2 analytically ! ! D48 D(10,2,13,11) -169.1123 calculate D2E/DX2 analytically ! ! D49 D(10,2,13,14) 0.6853 calculate D2E/DX2 analytically ! ! D50 D(16,2,13,11) 34.5406 calculate D2E/DX2 analytically ! ! D51 D(16,2,13,14) -155.6618 calculate D2E/DX2 analytically ! ! D52 D(7,3,11,12) -113.4564 calculate D2E/DX2 analytically ! ! D53 D(7,3,11,13) 56.3381 calculate D2E/DX2 analytically ! ! D54 D(9,3,11,12) -0.6775 calculate D2E/DX2 analytically ! ! D55 D(9,3,11,13) 169.117 calculate D2E/DX2 analytically ! ! D56 D(15,3,11,12) 155.6717 calculate D2E/DX2 analytically ! ! D57 D(15,3,11,13) -34.5338 calculate D2E/DX2 analytically ! ! D58 D(11,4,8,3) 28.6917 calculate D2E/DX2 analytically ! ! D59 D(1,4,11,12) -124.4232 calculate D2E/DX2 analytically ! ! D60 D(1,4,11,13) -0.0104 calculate D2E/DX2 analytically ! ! D61 D(7,4,11,12) 110.1257 calculate D2E/DX2 analytically ! ! D62 D(7,4,11,13) -125.4615 calculate D2E/DX2 analytically ! ! D63 D(9,4,11,12) 75.2677 calculate D2E/DX2 analytically ! ! D64 D(9,4,11,13) -160.3195 calculate D2E/DX2 analytically ! ! D65 D(15,4,11,12) 134.4136 calculate D2E/DX2 analytically ! ! D66 D(15,4,11,13) -101.1737 calculate D2E/DX2 analytically ! ! D67 D(3,11,13,1) -41.7606 calculate D2E/DX2 analytically ! ! D68 D(3,11,13,2) -0.0006 calculate D2E/DX2 analytically ! ! D69 D(3,11,13,6) -61.9797 calculate D2E/DX2 analytically ! ! D70 D(3,11,13,14) -169.925 calculate D2E/DX2 analytically ! ! D71 D(4,11,13,1) 0.0053 calculate D2E/DX2 analytically ! ! D72 D(4,11,13,2) 41.7653 calculate D2E/DX2 analytically ! ! D73 D(4,11,13,6) -20.2137 calculate D2E/DX2 analytically ! ! D74 D(4,11,13,14) -128.1591 calculate D2E/DX2 analytically ! ! D75 D(8,11,13,1) 20.229 calculate D2E/DX2 analytically ! ! D76 D(8,11,13,2) 61.989 calculate D2E/DX2 analytically ! ! D77 D(8,11,13,6) 0.0099 calculate D2E/DX2 analytically ! ! D78 D(8,11,13,14) -107.9354 calculate D2E/DX2 analytically ! ! D79 D(12,11,13,1) 128.161 calculate D2E/DX2 analytically ! ! D80 D(12,11,13,2) 169.921 calculate D2E/DX2 analytically ! ! D81 D(12,11,13,6) 107.942 calculate D2E/DX2 analytically ! ! D82 D(12,11,13,14) -0.0034 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 0.261125 1.450840 0.691409 2 6 0 -0.513617 -0.384466 1.414253 3 6 0 -0.513745 -0.384443 -1.414224 4 6 0 0.261325 1.450786 -0.691446 5 1 0 -0.517743 1.999711 1.241547 6 1 0 1.199848 1.291168 1.241368 7 1 0 -0.517321 1.999716 -1.241844 8 1 0 1.200218 1.291084 -1.241098 9 1 0 -0.371649 -0.273779 -2.498238 10 1 0 -0.371334 -0.273811 2.498245 11 6 0 0.279660 -1.260855 -0.698872 12 1 0 1.045920 -1.854560 -1.222714 13 6 0 0.279713 -1.260864 0.698811 14 1 0 1.045970 -1.854616 1.222604 15 1 0 -1.506539 -0.082563 -1.046786 16 1 0 -1.506486 -0.082640 1.046984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119216 0.000000 3 C 2.898686 2.828477 0.000000 4 C 1.382855 2.898733 2.119246 0.000000 5 H 1.100248 2.390428 3.568939 2.155162 0.000000 6 H 1.099614 2.402832 3.577184 2.154547 1.857996 7 H 2.155159 3.569200 2.390385 1.100251 2.483390 8 H 2.154531 3.577093 2.403130 1.099610 3.101140 9 H 3.680837 3.916630 1.098874 2.576679 4.379051 10 H 2.576642 1.098876 3.916623 3.680845 2.601851 11 C 3.047378 2.421290 1.381780 2.711712 3.877159 12 H 3.899416 3.398077 2.151854 3.438480 4.834566 13 C 2.711778 1.381775 2.421282 3.047326 3.400272 14 H 3.438632 2.151833 3.398085 3.899351 4.159494 15 H 2.915010 2.670909 1.100810 2.367016 3.248084 16 H 2.366948 1.100806 2.670986 2.915251 2.313364 6 7 8 9 10 6 H 0.000000 7 H 3.101137 0.000000 8 H 2.482467 1.857983 0.000000 9 H 4.347794 2.601639 2.549502 0.000000 10 H 2.549022 4.379327 4.347570 4.996483 0.000000 11 C 3.335281 3.400194 2.766555 2.153193 3.408755 12 H 3.998875 4.159271 3.149480 2.476960 4.284031 13 C 2.766566 3.877214 3.335119 3.408773 2.153160 14 H 3.149602 4.834590 3.998632 4.284082 2.476884 15 H 3.800963 2.313543 3.041578 1.852363 3.727267 16 H 3.041279 3.248597 3.801143 3.727330 1.852370 11 12 13 14 15 11 C 0.000000 12 H 1.101840 0.000000 13 C 1.397683 2.152164 0.000000 14 H 2.152175 2.445319 1.101840 0.000000 15 H 2.167931 3.112230 2.761558 3.847806 0.000000 16 H 2.761616 3.847858 2.167935 3.112198 2.093770 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 1.456113 0.691454 0.251999 2 6 0 -0.383717 1.414249 -0.511987 3 6 0 -0.383624 -1.414229 -0.512101 4 6 0 1.456094 -0.691401 0.252206 5 1 0 2.000400 1.241601 -0.530071 6 1 0 1.301926 1.241414 1.191638 7 1 0 2.000469 -1.241789 -0.529638 8 1 0 1.301906 -1.241053 1.192021 9 1 0 -0.272102 -2.498239 -0.370651 10 1 0 -0.272257 2.498244 -0.370360 11 6 0 -1.255393 -0.698895 0.286418 12 1 0 -1.844588 -1.222748 1.056144 13 6 0 -1.255437 0.698789 0.286464 14 1 0 -1.844705 1.222571 1.056182 15 1 0 -0.087570 -1.046788 -1.506648 16 1 0 -0.087700 1.046982 -1.506604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770240 3.8576273 2.4536521 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 142.1975957881 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) = 0.111655242377 A.U. after 2 cycles Convg = 0.1446D-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=7.59D-04 Max=8.25D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36472 -1.17084 -1.10552 -0.89138 -0.80931 Alpha occ. eigenvalues -- -0.68408 -0.61836 -0.58402 -0.53128 -0.51042 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45570 -0.43859 -0.42472 Alpha occ. eigenvalues -- -0.32497 -0.32396 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10688 0.15320 0.15509 Alpha virt. eigenvalues -- 0.16101 0.16359 0.16857 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18948 0.19150 0.20521 0.20548 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212186 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169161 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169152 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895398 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892012 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 0.895397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892017 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897593 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897598 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165078 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878503 13 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165091 0.000000 0.000000 0.000000 14 H 0.000000 0.878505 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.890066 Mulliken atomic charges: 1 1 C -0.212186 2 C -0.169161 3 C -0.169152 4 C -0.212173 5 H 0.104602 6 H 0.107988 7 H 0.104603 8 H 0.107983 9 H 0.102407 10 H 0.102402 11 C -0.165078 12 H 0.121497 13 C -0.165091 14 H 0.121495 15 H 0.109930 16 H 0.109934 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000403 2 C 0.043176 3 C 0.043185 4 C 0.000413 11 C -0.043581 13 C -0.043595 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129011 2 C -0.033099 3 C -0.033100 4 C -0.128952 5 H 0.064579 6 H 0.052438 7 H 0.064584 8 H 0.052422 9 H 0.067426 10 H 0.067419 11 C -0.168893 12 H 0.101592 13 C -0.168888 14 H 0.101590 15 H 0.044924 16 H 0.044929 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011993 2 C 0.079249 3 C 0.079251 4 C -0.011946 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.067301 12 H 0.000000 13 C -0.067297 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= 0.5463 Y= 0.0000 Z= -0.1268 Tot= 0.5608 N-N= 1.421975957881D+02 E-N=-2.403629189647D+02 KE=-2.140081884918D+01 Exact polarizability: 66.771 0.000 74.363 -8.406 0.000 41.005 Approx polarizability: 55.351 0.000 63.271 -7.316 0.000 28.349 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.9388 -4.7672 -4.2940 -0.0031 0.0058 0.0309 Low frequencies --- 5.7462 147.0101 246.6429 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.9388 147.0098 246.6428 Red. masses -- 6.2236 1.9527 4.8540 Frc consts -- 3.3508 0.0249 0.1740 IR Inten -- 5.5775 0.2694 0.3410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 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 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 5 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 6 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 7 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 8 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 9 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 10 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 11 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 12 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 13 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 14 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 15 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 16 1 -0.27 0.08 -0.16 0.10 -0.12 -0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.3697 389.7772 422.1514 Red. masses -- 2.8242 2.8263 2.0668 Frc consts -- 0.1234 0.2530 0.2170 IR Inten -- 0.4646 0.0439 2.5021 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.07 -0.09 0.00 -0.02 0.13 0.02 0.02 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 0.13 0.00 -0.07 -0.09 0.00 -0.02 -0.13 0.02 -0.02 5 1 0.03 -0.01 -0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 6 1 0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 7 1 0.03 0.01 -0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 8 1 0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 9 1 0.05 -0.01 0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 10 1 0.05 0.01 0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 11 6 -0.17 0.00 -0.09 0.10 0.00 -0.06 0.11 -0.03 0.12 12 1 -0.38 0.02 -0.23 0.11 0.12 0.04 0.39 0.00 0.35 13 6 -0.17 0.00 -0.09 0.10 0.00 -0.06 -0.11 -0.03 -0.12 14 1 -0.38 -0.02 -0.23 0.11 -0.12 0.04 -0.39 0.00 -0.35 15 1 0.12 -0.12 0.14 0.01 -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 -- 506.0469 629.6961 685.2361 Red. masses -- 3.5478 2.0826 1.0991 Frc consts -- 0.5353 0.4865 0.3041 IR Inten -- 0.8426 0.5524 1.2826 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 2 6 -0.13 0.00 -0.08 0.01 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 -0.26 0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 5 1 0.24 0.03 0.11 0.03 0.01 0.03 -0.38 -0.11 -0.29 6 1 0.24 0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 7 1 -0.24 0.03 -0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 8 1 -0.24 0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 9 1 0.15 0.01 0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 10 1 -0.15 0.01 -0.24 -0.13 0.05 0.31 0.00 0.00 -0.05 11 6 -0.07 -0.02 -0.09 -0.11 -0.11 0.12 0.01 0.00 -0.02 12 1 -0.25 -0.06 -0.26 -0.24 -0.03 0.06 0.03 0.00 0.00 13 6 0.07 -0.02 0.09 0.11 -0.11 -0.12 0.01 0.00 -0.02 14 1 0.25 -0.06 0.26 0.24 -0.03 -0.06 0.03 0.00 0.00 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 0.09 0.48 -0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.5926 817.0550 876.1041 Red. masses -- 1.1434 1.2528 1.0230 Frc consts -- 0.3586 0.4928 0.4626 IR Inten -- 20.3712 0.3674 0.3590 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 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 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 5 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 6 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 0.09 -0.42 0.26 7 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 8 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 9 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 10 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 11 6 -0.05 0.00 -0.04 0.07 0.02 0.03 0.01 0.00 0.00 12 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 13 6 -0.05 0.00 -0.04 -0.07 0.02 -0.03 0.01 0.00 0.00 14 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 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 -- 916.6860 923.4168 938.3809 Red. masses -- 1.2101 1.1572 1.0717 Frc consts -- 0.5991 0.5814 0.5560 IR Inten -- 1.5373 29.8478 0.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 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 0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 -0.05 5 1 0.29 -0.05 0.13 -0.07 -0.01 -0.04 -0.42 0.03 -0.22 6 1 0.27 0.00 0.09 -0.08 0.04 -0.03 0.49 -0.04 0.14 7 1 0.29 0.05 0.13 -0.07 0.01 -0.04 0.42 0.03 0.22 8 1 0.27 0.00 0.09 -0.08 -0.04 -0.03 -0.49 -0.04 -0.14 9 1 -0.34 -0.05 -0.02 0.36 0.05 0.13 0.01 0.01 0.03 10 1 -0.34 0.05 -0.02 0.36 -0.05 0.13 -0.01 0.01 -0.03 11 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 12 1 -0.06 -0.02 -0.05 -0.38 -0.05 -0.32 -0.01 0.02 0.03 13 6 -0.01 -0.03 0.02 0.05 0.01 0.05 0.01 0.00 -0.01 14 1 -0.06 0.02 -0.05 -0.38 0.05 -0.32 0.01 0.02 -0.03 15 1 -0.33 -0.20 -0.19 -0.26 -0.02 -0.10 0.06 0.00 0.03 16 1 -0.33 0.20 -0.19 -0.26 0.02 -0.10 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.4363 992.5310 1046.7587 Red. masses -- 1.4592 1.2840 1.0829 Frc consts -- 0.8332 0.7453 0.6991 IR Inten -- 4.6227 2.4350 1.3628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 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 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 5 1 0.01 -0.02 0.00 0.12 -0.03 0.06 0.32 -0.06 0.18 6 1 0.04 0.00 0.00 0.07 -0.01 0.03 0.26 -0.12 0.10 7 1 -0.01 -0.02 0.00 0.12 0.03 0.06 -0.32 -0.07 -0.18 8 1 -0.04 0.00 0.00 0.07 0.01 0.03 -0.26 -0.12 -0.10 9 1 0.16 0.02 0.06 0.26 -0.11 -0.42 0.27 0.06 0.16 10 1 -0.16 0.02 -0.06 0.26 0.11 -0.42 -0.27 0.06 -0.16 11 6 0.11 0.02 0.08 -0.03 -0.03 -0.02 0.01 0.00 0.00 12 1 -0.48 -0.05 -0.42 0.02 0.13 0.12 0.05 -0.02 0.02 13 6 -0.11 0.02 -0.08 -0.03 0.03 -0.02 -0.01 0.00 0.00 14 1 0.48 -0.05 0.42 0.02 -0.13 0.12 -0.05 -0.02 -0.02 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 -- 1088.4812 1100.6977 1101.2133 Red. masses -- 1.5760 1.2068 1.3588 Frc consts -- 1.1001 0.8615 0.9709 IR Inten -- 0.1021 35.3532 0.0554 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 2 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 3 6 -0.04 0.09 -0.05 0.06 0.02 0.04 0.05 0.06 0.02 4 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.02 5 1 -0.12 0.04 -0.06 -0.31 0.09 -0.15 0.28 -0.10 0.13 6 1 -0.19 0.01 -0.04 -0.35 0.11 -0.11 0.31 -0.04 0.08 7 1 0.12 0.04 0.06 -0.31 -0.09 -0.16 -0.27 -0.10 -0.13 8 1 0.19 0.01 0.04 -0.35 -0.11 -0.11 -0.30 -0.04 -0.07 9 1 -0.21 0.11 0.36 -0.27 -0.04 -0.12 -0.38 0.00 0.01 10 1 0.21 0.11 -0.36 -0.26 0.04 -0.12 0.39 0.00 -0.01 11 6 -0.02 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 12 1 -0.01 -0.21 -0.02 0.01 0.04 0.01 0.00 -0.14 -0.04 13 6 0.02 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 14 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 15 1 0.37 -0.22 -0.02 -0.34 -0.05 -0.11 -0.24 -0.18 -0.15 16 1 -0.37 -0.22 0.02 -0.33 0.05 -0.10 0.25 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.5835 1208.2620 1268.0058 Red. masses -- 1.4781 1.1966 1.1693 Frc consts -- 1.1933 1.0293 1.1077 IR Inten -- 0.0786 0.2397 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 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 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.13 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 6 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 7 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 8 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 9 1 0.02 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 10 1 -0.02 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 12 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 13 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 14 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 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 -- 1353.7791 1370.9480 1393.1370 Red. masses -- 1.1957 1.2504 1.1026 Frc consts -- 1.2911 1.3846 1.2608 IR Inten -- 0.0221 0.4120 0.7325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 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 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 5 1 -0.08 0.39 0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 6 1 0.07 0.39 -0.17 0.11 0.26 -0.12 -0.07 -0.16 0.10 7 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 8 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.10 9 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 0.22 -0.02 -0.40 10 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 -0.22 -0.02 0.40 11 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 12 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 13 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 14 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 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 -- 1395.6625 1484.1905 1540.5894 Red. masses -- 1.1156 1.8368 3.7940 Frc consts -- 1.2804 2.3839 5.3054 IR Inten -- 0.2941 0.9824 3.6710 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 2 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 3 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 4 6 -0.01 0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 5 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 6 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 7 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 8 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 9 1 -0.10 0.01 0.17 -0.21 -0.03 0.43 0.21 0.00 -0.09 10 1 0.10 0.01 -0.17 -0.21 0.03 0.43 0.21 0.00 -0.09 11 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 12 1 -0.02 0.06 0.02 -0.09 0.07 0.12 0.11 -0.05 -0.05 13 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 14 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 0.11 0.05 -0.05 15 1 -0.08 0.18 0.04 -0.03 0.42 0.07 0.19 0.03 0.08 16 1 0.08 0.18 -0.04 -0.03 -0.42 0.07 0.19 -0.03 0.08 31 32 33 A A A Frequencies -- 1689.9626 1720.2475 3144.5399 Red. masses -- 6.6527 8.8636 1.0977 Frc consts -- 11.1945 15.4540 6.3954 IR Inten -- 3.8897 0.0628 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 2 6 0.20 0.19 -0.20 0.09 0.15 -0.12 0.00 0.01 0.01 3 6 -0.20 0.19 0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 4 6 -0.01 -0.01 -0.01 0.02 0.31 0.01 -0.02 0.00 0.06 5 1 -0.05 0.02 -0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 6 1 -0.01 0.01 -0.01 0.03 0.03 -0.19 -0.06 0.24 0.37 7 1 0.05 0.02 0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 8 1 0.01 0.01 0.01 0.03 -0.03 -0.19 0.06 0.24 -0.37 9 1 0.04 0.16 -0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 10 1 -0.04 0.16 0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 11 6 0.23 -0.21 -0.22 -0.13 0.43 0.12 0.00 0.00 0.00 12 1 -0.05 0.36 -0.01 0.07 0.00 0.01 0.05 0.04 -0.06 13 6 -0.23 -0.21 0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 14 1 0.05 0.36 0.01 0.07 0.00 0.01 -0.05 0.04 0.06 15 1 -0.07 -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 -- 3148.9362 3150.4701 3174.0482 Red. masses -- 1.0937 1.0915 1.1083 Frc consts -- 6.3899 6.3831 6.5786 IR Inten -- 3.0378 0.7825 7.7541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 2 6 0.01 -0.04 -0.04 0.01 -0.03 -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 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 5 1 0.02 0.03 -0.04 -0.08 -0.09 0.11 0.28 0.30 -0.40 6 1 0.00 -0.02 -0.02 -0.02 0.08 0.12 0.05 -0.21 -0.32 7 1 0.02 -0.03 -0.03 0.08 -0.09 -0.12 0.29 -0.31 -0.40 8 1 0.00 0.02 -0.02 0.02 0.08 -0.12 0.05 0.21 -0.32 9 1 0.04 -0.30 0.02 -0.04 0.27 -0.02 -0.01 0.05 -0.01 10 1 0.04 0.30 0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 11 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 12 1 0.14 0.13 -0.18 -0.18 -0.16 0.24 -0.03 -0.03 0.04 13 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 14 1 0.14 -0.12 -0.18 0.19 -0.17 -0.24 -0.03 0.03 0.04 15 1 -0.16 -0.18 0.53 0.14 0.16 -0.45 0.00 0.00 -0.01 16 1 -0.16 0.18 0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5405 3183.4173 3187.3492 Red. masses -- 1.0849 1.0857 1.0509 Frc consts -- 6.4417 6.4827 6.2905 IR Inten -- 12.2815 42.1873 18.3299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 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 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 5 1 0.00 0.00 0.00 0.04 0.04 -0.06 -0.19 -0.18 0.28 6 1 0.00 -0.01 -0.02 -0.01 0.02 0.04 0.09 -0.28 -0.50 7 1 0.00 0.00 0.00 0.04 -0.04 -0.06 -0.19 0.18 0.28 8 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.09 0.28 -0.50 9 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 10 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 11 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 12 1 -0.33 -0.29 0.43 0.35 0.31 -0.45 0.04 0.04 -0.05 13 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 14 1 0.33 -0.29 -0.43 0.35 -0.31 -0.45 0.04 -0.04 -0.05 15 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 0.02 0.02 -0.06 16 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 0.02 -0.02 -0.06 40 41 42 A A A Frequencies -- 3195.9501 3197.9123 3198.6094 Red. masses -- 1.0519 1.0551 1.0505 Frc consts -- 6.3301 6.3573 6.3323 IR Inten -- 2.3166 4.3167 40.7025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 -0.01 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 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.01 5 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 0.18 0.18 -0.27 6 1 0.05 -0.16 -0.29 0.01 -0.03 -0.05 -0.06 0.20 0.35 7 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 -0.18 0.18 0.27 8 1 -0.05 -0.16 0.29 0.01 0.03 -0.05 0.06 0.20 -0.35 9 1 -0.05 0.46 -0.07 -0.06 0.61 -0.09 -0.04 0.37 -0.05 10 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 0.04 0.36 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 15 1 -0.07 -0.11 0.25 -0.08 -0.12 0.29 -0.06 -0.09 0.21 16 1 0.07 -0.11 -0.25 -0.08 0.12 0.29 0.06 -0.09 -0.21 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 412.32153 467.83711 735.53263 X 0.99964 -0.00002 -0.02693 Y 0.00002 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21006 0.18514 0.11776 Rotational constants (GHZ): 4.37702 3.85763 2.45365 1 imaginary frequencies ignored. Zero-point vibrational energy 371831.8 (Joules/Mol) 88.86994 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.51 354.86 391.88 560.80 607.38 (Kelvin) 728.09 905.99 985.90 1049.72 1175.56 1260.52 1318.91 1328.59 1350.12 1416.38 1428.03 1506.05 1566.08 1583.66 1584.40 1684.21 1738.42 1824.38 1947.78 1972.49 2004.41 2008.04 2135.42 2216.56 2431.48 2475.05 4524.29 4530.61 4532.82 4566.74 4567.45 4580.22 4585.88 4598.25 4601.08 4602.08 Zero-point correction= 0.141623 (Hartree/Particle) Thermal correction to Energy= 0.147800 Thermal correction to Enthalpy= 0.148745 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253279 Sum of electronic and thermal Energies= 0.259456 Sum of electronic and thermal Enthalpies= 0.260400 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.746 23.884 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.969 17.922 10.990 Vibration 1 0.617 1.906 2.711 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207548D-51 -51.682881 -119.004232 Total V=0 0.287843D+14 13.459156 30.990852 Vib (Bot) 0.526634D-64 -64.278491 -148.006696 Vib (Bot) 1 0.138047D+01 0.140026 0.322422 Vib (Bot) 2 0.792565D+00 -0.100965 -0.232481 Vib (Bot) 3 0.708696D+00 -0.149540 -0.344329 Vib (Bot) 4 0.460673D+00 -0.336607 -0.775067 Vib (Bot) 5 0.415255D+00 -0.381686 -0.878864 Vib (Bot) 6 0.323031D+00 -0.490755 -1.130006 Vib (V=0) 0.730375D+01 0.863546 1.988388 Vib (V=0) 1 0.196823D+01 0.294075 0.677133 Vib (V=0) 2 0.143710D+01 0.157487 0.362628 Vib (V=0) 3 0.136732D+01 0.135871 0.312855 Vib (V=0) 4 0.117987D+01 0.071833 0.165402 Vib (V=0) 5 0.114995D+01 0.060679 0.139719 Vib (V=0) 6 0.109527D+01 0.039522 0.091003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134838D+06 5.129813 11.811830 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053794 0.000126703 0.000001920 2 6 -0.000024021 0.000029432 0.000011464 3 6 -0.000015295 0.000032788 -0.000005777 4 6 0.000044737 0.000136096 0.000001043 5 1 -0.000004281 0.000001057 -0.000033089 6 1 0.000007807 -0.000055218 0.000016525 7 1 -0.000004892 -0.000001522 0.000033118 8 1 0.000004628 -0.000066179 -0.000019932 9 1 0.000027194 -0.000022562 -0.000000858 10 1 0.000023246 -0.000021672 0.000001856 11 6 -0.000045017 -0.000026586 0.000147175 12 1 0.000003395 0.000037462 -0.000009757 13 6 -0.000043125 -0.000032725 -0.000149746 14 1 0.000007249 0.000038986 0.000007459 15 1 -0.000016552 -0.000087932 -0.000009069 16 1 -0.000018868 -0.000088127 0.000007666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149746 RMS 0.000050874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119517 RMS 0.000014709 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 --- -0.04423 0.00068 0.00483 0.00526 0.00613 Eigenvalues --- 0.00691 0.00825 0.01093 0.01202 0.01243 Eigenvalues --- 0.01284 0.01524 0.01525 0.01795 0.02004 Eigenvalues --- 0.02155 0.02256 0.02676 0.02886 0.03683 Eigenvalues --- 0.04162 0.04879 0.05392 0.06294 0.06884 Eigenvalues --- 0.06949 0.08264 0.09020 0.23929 0.24135 Eigenvalues --- 0.26965 0.27885 0.28067 0.28221 0.29502 Eigenvalues --- 0.29631 0.34880 0.35788 0.36362 0.44955 Eigenvalues --- 0.48266 0.68900 Eigenvectors required to have negative eigenvalues: R13 R1 R21 R5 D57 1 0.34038 0.33964 0.20383 0.20249 0.17643 D50 R14 R8 D14 D9 1 -0.17600 0.16348 0.16292 -0.15618 0.15501 Angle between quadratic step and forces= 55.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058704 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00474 0.00001 0.00000 0.00009 0.00009 4.00483 R2 2.61322 -0.00002 0.00000 0.00011 0.00011 2.61333 R3 2.07917 -0.00001 0.00000 -0.00006 -0.00006 2.07911 R4 2.07797 0.00001 0.00000 0.00004 0.00004 2.07801 R5 4.86915 0.00001 0.00000 -0.00024 -0.00024 4.86891 R6 5.12452 0.00000 0.00000 -0.00086 -0.00086 5.12366 R7 4.47288 0.00005 0.00000 0.00339 0.00339 4.47628 R8 4.51725 0.00001 0.00000 0.00078 0.00078 4.51803 R9 4.54069 0.00000 0.00000 -0.00129 -0.00129 4.53940 R10 2.07657 0.00000 0.00000 0.00002 0.00002 2.07659 R11 2.61118 0.00000 0.00000 0.00016 0.00016 2.61134 R12 2.08022 -0.00002 0.00000 -0.00008 -0.00008 2.08015 R13 4.00480 0.00001 0.00000 0.00003 0.00004 4.00483 R14 4.51717 0.00001 0.00000 0.00086 0.00086 4.51803 R15 4.54126 0.00000 0.00000 -0.00186 -0.00186 4.53940 R16 2.07657 0.00000 0.00000 0.00002 0.00002 2.07659 R17 2.61119 -0.00001 0.00000 0.00015 0.00015 2.61134 R18 2.08023 -0.00002 0.00000 -0.00008 -0.00008 2.08015 R19 2.07917 -0.00001 0.00000 -0.00006 -0.00006 2.07911 R20 2.07796 0.00001 0.00000 0.00005 0.00005 2.07801 R21 4.86922 0.00001 0.00000 -0.00031 -0.00031 4.86891 R22 5.12439 0.00000 0.00000 -0.00073 -0.00073 5.12366 R23 4.47301 0.00005 0.00000 0.00326 0.00326 4.47628 R24 5.22805 0.00000 0.00000 -0.00284 -0.00284 5.22521 R25 5.22803 0.00000 0.00000 -0.00283 -0.00283 5.22521 R26 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218 R27 2.64124 -0.00012 0.00000 -0.00039 -0.00039 2.64085 R28 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218 A1 1.91889 -0.00001 0.00000 -0.00005 -0.00005 1.91884 A2 2.09455 -0.00001 0.00000 -0.00031 -0.00031 2.09424 A3 2.09441 0.00000 0.00000 0.00015 0.00015 2.09455 A4 2.34794 -0.00001 0.00000 -0.00001 -0.00001 2.34793 A5 1.57349 -0.00001 0.00000 0.00000 0.00000 1.57348 A6 1.72168 -0.00001 0.00000 -0.00007 -0.00007 1.72161 A7 2.01162 0.00001 0.00000 0.00037 0.00037 2.01199 A8 1.37915 0.00001 0.00000 0.00048 0.00048 1.37962 A9 2.09709 0.00000 0.00000 0.00059 0.00059 2.09768 A10 1.28641 0.00001 0.00000 0.00070 0.00070 1.28711 A11 1.33011 -0.00001 0.00000 -0.00074 -0.00074 1.32938 A12 2.05818 -0.00001 0.00000 -0.00107 -0.00107 2.05711 A13 0.83719 0.00000 0.00000 0.00005 0.00005 0.83724 A14 0.76368 0.00000 0.00000 -0.00013 -0.00013 0.76355 A15 0.87220 -0.00001 0.00000 -0.00019 -0.00019 0.87201 A16 0.79610 0.00000 0.00000 0.00015 0.00015 0.79624 A17 1.54185 0.00001 0.00000 0.00001 0.00001 1.54186 A18 2.20953 -0.00001 0.00000 -0.00060 -0.00060 2.20893 A19 1.26701 0.00002 0.00000 0.00184 0.00184 1.26885 A20 1.47909 -0.00001 0.00000 -0.00028 -0.00028 1.47880 A21 2.01304 0.00003 0.00000 0.00202 0.00202 2.01506 A22 2.09473 -0.00001 0.00000 -0.00035 -0.00035 2.09438 A23 2.00236 0.00002 0.00000 0.00029 0.00029 2.00265 A24 2.11648 -0.00002 0.00000 -0.00033 -0.00033 2.11615 A25 0.79604 0.00000 0.00000 0.00020 0.00020 0.79624 A26 1.54168 0.00001 0.00000 0.00018 0.00018 1.54186 A27 2.20948 -0.00001 0.00000 -0.00055 -0.00055 2.20893 A28 1.26721 0.00002 0.00000 0.00164 0.00164 1.26885 A29 1.47929 -0.00001 0.00000 -0.00049 -0.00049 1.47881 A30 2.01306 0.00003 0.00000 0.00200 0.00200 2.01506 A31 2.09477 -0.00001 0.00000 -0.00039 -0.00039 2.09438 A32 2.00235 0.00002 0.00000 0.00030 0.00030 2.00265 A33 2.11646 -0.00002 0.00000 -0.00031 -0.00031 2.11615 A34 1.91881 -0.00001 0.00000 0.00003 0.00003 1.91884 A35 2.09454 -0.00001 0.00000 -0.00030 -0.00030 2.09424 A36 2.09438 0.00001 0.00000 0.00017 0.00017 2.09455 A37 2.34788 -0.00001 0.00000 0.00005 0.00005 2.34793 A38 1.57358 -0.00001 0.00000 -0.00009 -0.00009 1.57348 A39 1.72140 -0.00001 0.00000 0.00020 0.00020 1.72161 A40 2.01160 0.00001 0.00000 0.00039 0.00039 2.01199 A41 1.37891 0.00001 0.00000 0.00071 0.00071 1.37962 A42 2.09707 0.00000 0.00000 0.00061 0.00061 2.09768 A43 1.28652 0.00001 0.00000 0.00060 0.00060 1.28711 A44 1.33053 -0.00001 0.00000 -0.00115 -0.00115 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