Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/chair and boat/new/Gau-2858.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/chair and boat/new/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 2883. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 9-Feb-2014 ****************************************** %chk=chair_ts_derviative_yf21.chk ------------------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g scrf=check ------------------------------------------------- 1/5=1,14=-1,18=120,38=1,40=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.07035 1.20797 0.25366 H -0.89529 1.27504 1.31006 H -1.35813 2.12913 -0.21822 C -1.44037 -0.00003 -0.30485 H -1.80364 -0.00001 -1.31766 C -1.07048 -1.20795 0.25367 H -1.35812 -2.12913 -0.21824 H -0.89519 -1.27502 1.31002 C 1.07035 1.20797 -0.25366 H 0.89529 1.27504 -1.31006 H 1.35813 2.12913 0.21822 C 1.44037 -0.00003 0.30485 H 1.80364 -0.00001 1.31766 C 1.07048 -1.20795 -0.25367 H 1.35812 -2.12913 0.21824 H 0.89519 -1.27502 -1.31002 The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.5127 estimate D2E/DX2 ! ! R6 R(1,11) 2.5975 estimate D2E/DX2 ! ! R7 R(1,12) 2.7867 estimate D2E/DX2 ! ! R8 R(2,9) 2.5127 estimate D2E/DX2 ! ! R9 R(2,12) 2.8446 estimate D2E/DX2 ! ! R10 R(3,9) 2.5975 estimate D2E/DX2 ! ! R11 R(4,5) 1.076 estimate D2E/DX2 ! ! R12 R(4,6) 1.3812 estimate D2E/DX2 ! ! R13 R(4,9) 2.7867 estimate D2E/DX2 ! ! R14 R(4,10) 2.8446 estimate D2E/DX2 ! ! R15 R(4,14) 2.7868 estimate D2E/DX2 ! ! R16 R(4,16) 2.8444 estimate D2E/DX2 ! ! R17 R(6,7) 1.0743 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,12) 2.7868 estimate D2E/DX2 ! ! R20 R(6,14) 2.2003 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5977 estimate D2E/DX2 ! ! R22 R(6,16) 2.5127 estimate D2E/DX2 ! ! R23 R(7,14) 2.5977 estimate D2E/DX2 ! ! R24 R(8,12) 2.8444 estimate D2E/DX2 ! ! R25 R(8,14) 2.5127 estimate D2E/DX2 ! ! R26 R(9,10) 1.0729 estimate D2E/DX2 ! ! R27 R(9,11) 1.0743 estimate D2E/DX2 ! ! R28 R(9,12) 1.3813 estimate D2E/DX2 ! ! R29 R(12,13) 1.076 estimate D2E/DX2 ! ! R30 R(12,14) 1.3812 estimate D2E/DX2 ! ! R31 R(14,15) 1.0743 estimate D2E/DX2 ! ! R32 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0002 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7667 estimate D2E/DX2 ! ! A3 A(2,1,10) 118.9117 estimate D2E/DX2 ! ! A4 A(2,1,11) 80.7194 estimate D2E/DX2 ! ! A5 A(3,1,4) 120.034 estimate D2E/DX2 ! ! A6 A(3,1,10) 85.0266 estimate D2E/DX2 ! ! A7 A(3,1,11) 86.5816 estimate D2E/DX2 ! ! A8 A(3,1,12) 128.3995 estimate D2E/DX2 ! ! A9 A(4,1,11) 123.7136 estimate D2E/DX2 ! ! A10 A(4,1,12) 82.5117 estimate D2E/DX2 ! ! A11 A(10,1,11) 41.4678 estimate D2E/DX2 ! ! A12 A(10,1,12) 47.0138 estimate D2E/DX2 ! ! A13 A(11,1,12) 46.5006 estimate D2E/DX2 ! ! A14 A(1,4,5) 118.0996 estimate D2E/DX2 ! ! A15 A(1,4,6) 121.9752 estimate D2E/DX2 ! ! A16 A(1,4,14) 97.4859 estimate D2E/DX2 ! ! A17 A(1,4,16) 108.3563 estimate D2E/DX2 ! ! A18 A(5,4,6) 118.1017 estimate D2E/DX2 ! ! A19 A(5,4,9) 108.7516 estimate D2E/DX2 ! ! A20 A(5,4,10) 86.8228 estimate D2E/DX2 ! ! A21 A(5,4,14) 108.7526 estimate D2E/DX2 ! ! A22 A(5,4,16) 86.8234 estimate D2E/DX2 ! ! A23 A(6,4,9) 97.4925 estimate D2E/DX2 ! ! A24 A(6,4,10) 108.3613 estimate D2E/DX2 ! ! A25 A(9,4,14) 51.3761 estimate D2E/DX2 ! ! A26 A(9,4,16) 57.3855 estimate D2E/DX2 ! ! A27 A(10,4,14) 57.3832 estimate D2E/DX2 ! ! A28 A(10,4,16) 53.262 estimate D2E/DX2 ! ! A29 A(4,6,7) 120.0382 estimate D2E/DX2 ! ! A30 A(4,6,8) 119.7714 estimate D2E/DX2 ! ! A31 A(4,6,12) 82.5099 estimate D2E/DX2 ! ! A32 A(4,6,15) 123.7086 estimate D2E/DX2 ! ! A33 A(7,6,8) 115.0028 estimate D2E/DX2 ! ! A34 A(7,6,12) 128.3894 estimate D2E/DX2 ! ! A35 A(7,6,15) 86.5745 estimate D2E/DX2 ! ! A36 A(7,6,16) 85.0203 estimate D2E/DX2 ! ! A37 A(8,6,15) 80.7066 estimate D2E/DX2 ! ! A38 A(8,6,16) 118.8975 estimate D2E/DX2 ! ! A39 A(12,6,15) 46.4974 estimate D2E/DX2 ! ! A40 A(12,6,16) 47.0116 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.467 estimate D2E/DX2 ! ! A42 A(2,9,3) 41.4678 estimate D2E/DX2 ! ! A43 A(2,9,4) 47.0138 estimate D2E/DX2 ! ! A44 A(2,9,10) 118.9117 estimate D2E/DX2 ! ! A45 A(2,9,11) 85.0266 estimate D2E/DX2 ! ! A46 A(3,9,4) 46.5006 estimate D2E/DX2 ! ! A47 A(3,9,10) 80.7194 estimate D2E/DX2 ! ! A48 A(3,9,11) 86.5816 estimate D2E/DX2 ! ! A49 A(3,9,12) 123.7136 estimate D2E/DX2 ! ! A50 A(4,9,11) 128.3995 estimate D2E/DX2 ! ! A51 A(4,9,12) 82.5117 estimate D2E/DX2 ! ! A52 A(10,9,11) 115.0002 estimate D2E/DX2 ! ! A53 A(10,9,12) 119.7667 estimate D2E/DX2 ! ! A54 A(11,9,12) 120.034 estimate D2E/DX2 ! ! A55 A(1,12,6) 51.376 estimate D2E/DX2 ! ! A56 A(1,12,8) 57.3855 estimate D2E/DX2 ! ! A57 A(1,12,13) 108.7516 estimate D2E/DX2 ! ! A58 A(1,12,14) 97.4925 estimate D2E/DX2 ! ! A59 A(2,12,6) 57.3832 estimate D2E/DX2 ! ! A60 A(2,12,8) 53.262 estimate D2E/DX2 ! ! A61 A(2,12,13) 86.8228 estimate D2E/DX2 ! ! A62 A(2,12,14) 108.3613 estimate D2E/DX2 ! ! A63 A(6,12,9) 97.4859 estimate D2E/DX2 ! ! A64 A(6,12,13) 108.7526 estimate D2E/DX2 ! ! A65 A(8,12,9) 108.3562 estimate D2E/DX2 ! ! A66 A(8,12,13) 86.8234 estimate D2E/DX2 ! ! A67 A(9,12,13) 118.0996 estimate D2E/DX2 ! ! A68 A(9,12,14) 121.9752 estimate D2E/DX2 ! ! A69 A(13,12,14) 118.1017 estimate D2E/DX2 ! ! A70 A(4,14,7) 46.4974 estimate D2E/DX2 ! ! A71 A(4,14,8) 47.0116 estimate D2E/DX2 ! ! A72 A(4,14,12) 82.5099 estimate D2E/DX2 ! ! A73 A(4,14,15) 128.3894 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.467 estimate D2E/DX2 ! ! A75 A(7,14,12) 123.7086 estimate D2E/DX2 ! ! A76 A(7,14,15) 86.5745 estimate D2E/DX2 ! ! A77 A(7,14,16) 80.7066 estimate D2E/DX2 ! ! A78 A(8,14,15) 85.0203 estimate D2E/DX2 ! ! A79 A(8,14,16) 118.8975 estimate D2E/DX2 ! ! A80 A(12,14,15) 120.0382 estimate D2E/DX2 ! ! A81 A(12,14,16) 119.7714 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.0028 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 167.6611 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -28.0143 estimate D2E/DX2 ! ! D3 D(2,1,4,14) -76.3796 estimate D2E/DX2 ! ! D4 D(2,1,4,16) -95.9671 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 14.4045 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 178.7291 estimate D2E/DX2 ! ! D7 D(3,1,4,14) 130.3638 estimate D2E/DX2 ! ! D8 D(3,1,4,16) 110.7764 estimate D2E/DX2 ! ! D9 D(11,1,4,5) -93.2317 estimate D2E/DX2 ! ! D10 D(11,1,4,6) 71.093 estimate D2E/DX2 ! ! D11 D(11,1,4,14) 22.7276 estimate D2E/DX2 ! ! D12 D(11,1,4,16) 3.1402 estimate D2E/DX2 ! ! D13 D(12,1,4,5) -115.9605 estimate D2E/DX2 ! ! D14 D(12,1,4,6) 48.3641 estimate D2E/DX2 ! ! D15 D(12,1,4,14) -0.0012 estimate D2E/DX2 ! ! D16 D(12,1,4,16) -19.5887 estimate D2E/DX2 ! ! D17 D(3,1,12,6) -146.3981 estimate D2E/DX2 ! ! D18 D(3,1,12,8) -172.4584 estimate D2E/DX2 ! ! D19 D(3,1,12,13) 114.2024 estimate D2E/DX2 ! ! D20 D(3,1,12,14) -122.6791 estimate D2E/DX2 ! ! D21 D(4,1,12,6) -23.7165 estimate D2E/DX2 ! ! D22 D(4,1,12,8) -49.7769 estimate D2E/DX2 ! ! D23 D(4,1,12,13) -123.1161 estimate D2E/DX2 ! ! D24 D(4,1,12,14) 0.0025 estimate D2E/DX2 ! ! D25 D(10,1,12,6) -119.265 estimate D2E/DX2 ! ! D26 D(10,1,12,8) -145.3254 estimate D2E/DX2 ! ! D27 D(10,1,12,13) 141.3354 estimate D2E/DX2 ! ! D28 D(10,1,12,14) -95.546 estimate D2E/DX2 ! ! D29 D(11,1,12,6) -177.4168 estimate D2E/DX2 ! ! D30 D(11,1,12,8) 156.5228 estimate D2E/DX2 ! ! D31 D(11,1,12,13) 83.1836 estimate D2E/DX2 ! ! D32 D(11,1,12,14) -153.6978 estimate D2E/DX2 ! ! D33 D(1,2,9,12) -115.648 estimate D2E/DX2 ! ! D34 D(1,4,6,7) -178.7156 estimate D2E/DX2 ! ! D35 D(1,4,6,8) 27.9996 estimate D2E/DX2 ! ! D36 D(1,4,6,12) -48.3624 estimate D2E/DX2 ! ! D37 D(1,4,6,15) -71.0902 estimate D2E/DX2 ! ! D38 D(5,4,6,7) -14.3912 estimate D2E/DX2 ! ! D39 D(5,4,6,8) -167.6761 estimate D2E/DX2 ! ! D40 D(5,4,6,12) 115.962 estimate D2E/DX2 ! ! D41 D(5,4,6,15) 93.2342 estimate D2E/DX2 ! ! D42 D(9,4,6,7) -130.3545 estimate D2E/DX2 ! ! D43 D(9,4,6,8) 76.3607 estimate D2E/DX2 ! ! D44 D(9,4,6,12) -0.0013 estimate D2E/DX2 ! ! D45 D(9,4,6,15) -22.729 estimate D2E/DX2 ! ! D46 D(10,4,6,7) -110.7661 estimate D2E/DX2 ! ! D47 D(10,4,6,8) 95.9491 estimate D2E/DX2 ! ! D48 D(10,4,6,12) 19.5872 estimate D2E/DX2 ! ! D49 D(10,4,6,15) -3.1406 estimate D2E/DX2 ! ! D50 D(5,4,9,2) 141.3354 estimate D2E/DX2 ! ! D51 D(5,4,9,3) 83.1836 estimate D2E/DX2 ! ! D52 D(5,4,9,11) 114.2024 estimate D2E/DX2 ! ! D53 D(5,4,9,12) -123.1161 estimate D2E/DX2 ! ! D54 D(6,4,9,2) -95.546 estimate D2E/DX2 ! ! D55 D(6,4,9,3) -153.6978 estimate D2E/DX2 ! ! D56 D(6,4,9,11) -122.6791 estimate D2E/DX2 ! ! D57 D(6,4,9,12) 0.0025 estimate D2E/DX2 ! ! D58 D(14,4,9,2) -119.265 estimate D2E/DX2 ! ! D59 D(14,4,9,3) -177.4168 estimate D2E/DX2 ! ! D60 D(14,4,9,11) -146.3981 estimate D2E/DX2 ! ! D61 D(14,4,9,12) -23.7165 estimate D2E/DX2 ! ! D62 D(16,4,9,2) -145.3254 estimate D2E/DX2 ! ! D63 D(16,4,9,3) 156.5228 estimate D2E/DX2 ! ! D64 D(16,4,9,11) -172.4584 estimate D2E/DX2 ! ! D65 D(16,4,9,12) -49.7768 estimate D2E/DX2 ! ! D66 D(9,4,10,1) -54.2496 estimate D2E/DX2 ! ! D67 D(1,4,14,7) 153.701 estimate D2E/DX2 ! ! D68 D(1,4,14,8) 95.5475 estimate D2E/DX2 ! ! D69 D(1,4,14,12) 0.0025 estimate D2E/DX2 ! ! D70 D(1,4,14,15) 122.6846 estimate D2E/DX2 ! ! D71 D(5,4,14,7) -83.1856 estimate D2E/DX2 ! ! D72 D(5,4,14,8) -141.339 estimate D2E/DX2 ! ! D73 D(5,4,14,12) 123.116 estimate D2E/DX2 ! ! D74 D(5,4,14,15) -114.202 estimate D2E/DX2 ! ! D75 D(9,4,14,7) 177.417 estimate D2E/DX2 ! ! D76 D(9,4,14,8) 119.2636 estimate D2E/DX2 ! ! D77 D(9,4,14,12) 23.7185 estimate D2E/DX2 ! ! D78 D(9,4,14,15) 146.4006 estimate D2E/DX2 ! ! D79 D(10,4,14,7) -156.5219 estimate D2E/DX2 ! ! D80 D(10,4,14,8) 145.3246 estimate D2E/DX2 ! ! D81 D(10,4,14,12) 49.7796 estimate D2E/DX2 ! ! D82 D(10,4,14,15) 172.4616 estimate D2E/DX2 ! ! D83 D(4,6,12,1) 23.7185 estimate D2E/DX2 ! ! D84 D(4,6,12,2) 49.7796 estimate D2E/DX2 ! ! D85 D(4,6,12,9) 0.0025 estimate D2E/DX2 ! ! D86 D(4,6,12,13) 123.116 estimate D2E/DX2 ! ! D87 D(7,6,12,1) 146.4006 estimate D2E/DX2 ! ! D88 D(7,6,12,2) 172.4617 estimate D2E/DX2 ! ! D89 D(7,6,12,9) 122.6846 estimate D2E/DX2 ! ! D90 D(7,6,12,13) -114.202 estimate D2E/DX2 ! ! D91 D(15,6,12,1) 177.417 estimate D2E/DX2 ! ! D92 D(15,6,12,2) -156.5219 estimate D2E/DX2 ! ! D93 D(15,6,12,9) 153.701 estimate D2E/DX2 ! ! D94 D(15,6,12,13) -83.1856 estimate D2E/DX2 ! ! D95 D(16,6,12,1) 119.2636 estimate D2E/DX2 ! ! D96 D(16,6,12,2) 145.3246 estimate D2E/DX2 ! ! D97 D(16,6,12,9) 95.5476 estimate D2E/DX2 ! ! D98 D(16,6,12,13) -141.339 estimate D2E/DX2 ! ! D99 D(14,6,16,4) -115.6466 estimate D2E/DX2 ! ! D100 D(6,8,12,14) -54.2575 estimate D2E/DX2 ! ! D101 D(3,9,12,6) 22.7276 estimate D2E/DX2 ! ! D102 D(3,9,12,8) 3.1402 estimate D2E/DX2 ! ! D103 D(3,9,12,13) -93.2317 estimate D2E/DX2 ! ! D104 D(3,9,12,14) 71.093 estimate D2E/DX2 ! ! D105 D(4,9,12,6) -0.0013 estimate D2E/DX2 ! ! D106 D(4,9,12,8) -19.5887 estimate D2E/DX2 ! ! D107 D(4,9,12,13) -115.9605 estimate D2E/DX2 ! ! D108 D(4,9,12,14) 48.3641 estimate D2E/DX2 ! ! D109 D(10,9,12,6) -76.3796 estimate D2E/DX2 ! ! D110 D(10,9,12,8) -95.9671 estimate D2E/DX2 ! ! D111 D(10,9,12,13) 167.6611 estimate D2E/DX2 ! ! D112 D(10,9,12,14) -28.0143 estimate D2E/DX2 ! ! D113 D(11,9,12,6) 130.3638 estimate D2E/DX2 ! ! D114 D(11,9,12,8) 110.7763 estimate D2E/DX2 ! ! D115 D(11,9,12,13) 14.4045 estimate D2E/DX2 ! ! D116 D(11,9,12,14) 178.7291 estimate D2E/DX2 ! ! D117 D(1,12,14,4) -0.0012 estimate D2E/DX2 ! ! D118 D(1,12,14,7) -22.729 estimate D2E/DX2 ! ! D119 D(1,12,14,15) -130.3545 estimate D2E/DX2 ! ! D120 D(1,12,14,16) 76.3607 estimate D2E/DX2 ! ! D121 D(2,12,14,4) 19.5872 estimate D2E/DX2 ! ! D122 D(2,12,14,7) -3.1406 estimate D2E/DX2 ! ! D123 D(2,12,14,15) -110.766 estimate D2E/DX2 ! ! D124 D(2,12,14,16) 95.9491 estimate D2E/DX2 ! ! D125 D(9,12,14,4) -48.3624 estimate D2E/DX2 ! ! D126 D(9,12,14,7) -71.0902 estimate D2E/DX2 ! ! D127 D(9,12,14,15) -178.7156 estimate D2E/DX2 ! ! D128 D(9,12,14,16) 27.9996 estimate D2E/DX2 ! ! D129 D(13,12,14,4) 115.962 estimate D2E/DX2 ! ! D130 D(13,12,14,7) 93.2342 estimate D2E/DX2 ! ! D131 D(13,12,14,15) -14.3912 estimate D2E/DX2 ! ! D132 D(13,12,14,16) -167.6761 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070346 1.207975 0.253661 2 1 0 -0.895294 1.275037 1.310065 3 1 0 -1.358126 2.129131 -0.218225 4 6 0 -1.440367 -0.000028 -0.304847 5 1 0 -1.803638 -0.000013 -1.317659 6 6 0 -1.070480 -1.207948 0.253666 7 1 0 -1.358119 -2.129134 -0.218244 8 1 0 -0.895187 -1.275016 1.310024 9 6 0 1.070345 1.207975 -0.253661 10 1 0 0.895294 1.275038 -1.310065 11 1 0 1.358125 2.129131 0.218225 12 6 0 1.440367 -0.000028 0.304847 13 1 0 1.803638 -0.000012 1.317658 14 6 0 1.070481 -1.207948 -0.253666 15 1 0 1.358120 -2.129133 0.218244 16 1 0 0.895187 -1.275016 -1.310024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072907 0.000000 3 H 1.074254 1.810900 0.000000 4 C 1.381346 2.128576 2.132506 0.000000 5 H 2.113290 3.058720 2.437312 1.075989 0.000000 6 C 2.415923 2.704050 3.382531 1.381240 2.113218 7 H 3.382573 3.760095 4.258264 2.132453 2.437284 8 H 2.704038 2.550053 3.760062 2.128526 3.058698 9 C 2.199985 2.512663 2.597548 2.786677 3.294101 10 H 2.512663 3.173528 2.645654 2.844568 2.984969 11 H 2.597548 2.645655 2.751092 3.555064 4.109615 12 C 2.786677 2.844568 3.555064 2.944547 3.627133 13 H 3.294101 2.984969 4.109615 3.627133 4.467363 14 C 3.267599 3.531960 4.127406 2.786763 3.294199 15 H 4.127346 4.225911 5.069646 3.555030 4.109606 16 H 3.531808 4.071051 4.225832 2.844431 2.984853 6 7 8 9 10 6 C 0.000000 7 H 1.074252 0.000000 8 H 1.072902 1.810919 0.000000 9 C 3.267599 4.127346 3.531808 0.000000 10 H 3.531960 4.225911 4.071051 1.072907 0.000000 11 H 4.127406 5.069646 4.225832 1.074254 1.810900 12 C 2.786763 3.555030 2.844431 1.381346 2.128576 13 H 3.294199 4.109606 2.984853 2.113290 3.058720 14 C 2.200250 2.597679 2.512662 2.415923 2.704050 15 H 2.597679 2.751086 2.645541 3.382573 3.760095 16 H 2.512662 2.645541 3.173340 2.704039 2.550053 11 12 13 14 15 11 H 0.000000 12 C 2.132506 0.000000 13 H 2.437311 1.075989 0.000000 14 C 3.382531 1.381240 2.113218 0.000000 15 H 4.258264 2.132453 2.437284 1.074252 0.000000 16 H 3.760063 2.128526 3.058698 1.072902 1.810919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275425 1.064953 1.207975 2 1 0 -1.328041 0.868405 1.275037 3 1 0 0.190497 1.362292 2.129131 4 6 0 0.275425 1.446281 -0.000028 5 1 0 1.280622 1.830121 -0.000013 6 6 0 -0.275433 1.065088 -1.207948 7 1 0 0.190517 1.362285 -2.129134 8 1 0 -1.327998 0.868299 -1.275016 9 6 0 0.275425 -1.064953 1.207975 10 1 0 1.328041 -0.868405 1.275037 11 1 0 -0.190497 -1.362292 2.129131 12 6 0 -0.275425 -1.446281 -0.000028 13 1 0 -1.280622 -1.830121 -0.000013 14 6 0 0.275433 -1.065088 -1.207948 15 1 0 -0.190517 -1.362285 -2.129134 16 1 0 1.327998 -0.868299 -1.275016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618716 3.6636987 2.3300504 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7208107903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.615180331 A.U. after 11 cycles Convg = 0.4482D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03947 -0.94005 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65313 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51246 -0.50422 -0.49621 Alpha occ. eigenvalues -- -0.47970 -0.30274 -0.30055 Alpha virt. eigenvalues -- 0.15803 0.16896 0.28179 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31969 0.32722 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41748 0.53953 0.53998 Alpha virt. eigenvalues -- 0.58238 0.58633 0.87531 0.88086 0.88577 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99652 1.06221 1.07157 Alpha virt. eigenvalues -- 1.07222 1.08350 1.11641 1.13242 1.18317 Alpha virt. eigenvalues -- 1.24298 1.30018 1.30331 1.31631 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40394 1.41091 1.43298 Alpha virt. eigenvalues -- 1.46202 1.51052 1.60783 1.64796 1.65636 Alpha virt. eigenvalues -- 1.75798 1.86352 1.97258 2.23374 2.26204 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304107 0.397101 0.389707 0.441211 -0.040897 -0.106016 2 H 0.397101 0.469708 -0.023619 -0.051665 0.002195 0.000589 3 H 0.389707 -0.023619 0.470953 -0.046109 -0.002139 0.003065 4 C 0.441211 -0.051665 -0.046109 5.272764 0.405891 0.441385 5 H -0.040897 0.002195 -0.002139 0.405891 0.464210 -0.040901 6 C -0.106016 0.000589 0.003065 0.441385 -0.040901 5.304113 7 H 0.003065 -0.000016 -0.000058 -0.046114 -0.002139 0.389716 8 H 0.000587 0.001812 -0.000016 -0.051668 0.002195 0.397115 9 C 0.096512 -0.011855 -0.006582 -0.036291 0.000132 -0.016855 10 H -0.011855 0.000524 -0.000245 -0.003742 0.000265 0.000322 11 H -0.006582 -0.000245 -0.000047 0.000512 -0.000007 0.000124 12 C -0.036291 -0.003742 0.000512 -0.038457 0.000026 -0.036274 13 H 0.000132 0.000265 -0.000007 0.000026 0.000003 0.000131 14 C -0.016855 0.000322 0.000124 -0.036274 0.000131 0.096266 15 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006569 16 H 0.000322 0.000002 -0.000005 -0.003744 0.000266 -0.011847 7 8 9 10 11 12 1 C 0.003065 0.000587 0.096512 -0.011855 -0.006582 -0.036291 2 H -0.000016 0.001812 -0.011855 0.000524 -0.000245 -0.003742 3 H -0.000058 -0.000016 -0.006582 -0.000245 -0.000047 0.000512 4 C -0.046114 -0.051668 -0.036291 -0.003742 0.000512 -0.038457 5 H -0.002139 0.002195 0.000132 0.000265 -0.000007 0.000026 6 C 0.389716 0.397115 -0.016855 0.000322 0.000124 -0.036274 7 H 0.470937 -0.023618 0.000124 -0.000005 0.000000 0.000512 8 H -0.023618 0.469686 0.000322 0.000002 -0.000005 -0.003744 9 C 0.000124 0.000322 5.304107 0.397101 0.389707 0.441211 10 H -0.000005 0.000002 0.397101 0.469708 -0.023619 -0.051665 11 H 0.000000 -0.000005 0.389707 -0.023619 0.470953 -0.046109 12 C 0.000512 -0.003744 0.441211 -0.051665 -0.046109 5.272764 13 H -0.000007 0.000266 -0.040897 0.002195 -0.002139 0.405891 14 C -0.006569 -0.011847 -0.106016 0.000589 0.003065 0.441385 15 H -0.000047 -0.000246 0.003065 -0.000016 -0.000058 -0.046114 16 H -0.000246 0.000523 0.000587 0.001812 -0.000016 -0.051668 13 14 15 16 1 C 0.000132 -0.016855 0.000124 0.000322 2 H 0.000265 0.000322 -0.000005 0.000002 3 H -0.000007 0.000124 0.000000 -0.000005 4 C 0.000026 -0.036274 0.000512 -0.003744 5 H 0.000003 0.000131 -0.000007 0.000266 6 C 0.000131 0.096266 -0.006569 -0.011847 7 H -0.000007 -0.006569 -0.000047 -0.000246 8 H 0.000266 -0.011847 -0.000246 0.000523 9 C -0.040897 -0.106016 0.003065 0.000587 10 H 0.002195 0.000589 -0.000016 0.001812 11 H -0.002139 0.003065 -0.000058 -0.000016 12 C 0.405891 0.441385 -0.046114 -0.051668 13 H 0.464210 -0.040901 -0.002139 0.002195 14 C -0.040901 5.304113 0.389716 0.397115 15 H -0.002139 0.389716 0.470937 -0.023618 16 H 0.002195 0.397115 -0.023618 0.469686 Mulliken atomic charges: 1 1 C -0.414373 2 H 0.218629 3 H 0.214467 4 C -0.248237 5 H 0.210776 6 C -0.414363 7 H 0.214467 8 H 0.218635 9 C -0.414373 10 H 0.218629 11 H 0.214467 12 C -0.248237 13 H 0.210776 14 C -0.414363 15 H 0.214467 16 H 0.218635 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018723 4 C -0.037461 6 C 0.018739 9 C 0.018723 12 C -0.037461 14 C 0.018739 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6894 YY= -43.8952 ZZ= -35.6215 XY= 2.0547 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0460 YY= -5.1599 ZZ= 3.1139 XY= 2.0547 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0024 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0024 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4240 YYYY= -440.6467 ZZZZ= -307.7506 XXXY= 5.6482 XXXZ= 0.0000 YYYX= 17.7376 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.2234 XXZZ= -68.9468 YYZZ= -116.2261 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.0989 N-N= 2.277208107903D+02 E-N=-9.937145489581D+02 KE= 2.311160453541D+02 Symmetry A KE= 1.159601441175D+02 Symmetry B KE= 1.151559012366D+02 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 0.011029205 0.000002377 -0.002613298 2 1 0.000001255 0.000001307 0.000001403 3 1 -0.000000612 0.000000710 0.000001992 4 6 0.000000748 0.000000620 -0.000007432 5 1 -0.000000038 0.000000019 -0.000001090 6 6 0.010954994 -0.000002971 -0.002594779 7 1 -0.000000645 -0.000000679 0.000001896 8 1 0.000001082 -0.000001384 0.000001312 9 6 -0.011029205 0.000002377 0.002613298 10 1 -0.000001255 0.000001307 -0.000001403 11 1 0.000000612 0.000000710 -0.000001992 12 6 -0.000000748 0.000000620 0.000007432 13 1 0.000000038 0.000000019 0.000001090 14 6 -0.010954994 -0.000002971 0.002594779 15 1 0.000000645 -0.000000679 -0.000001896 16 1 -0.000001082 -0.000001384 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.011029205 RMS 0.003260991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002333561 RMS 0.000462236 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070073 1.208020 0.253634 2 1 0 -0.895167 1.275106 1.310140 3 1 0 -1.358005 2.129267 -0.218294 4 6 0 -1.440302 -0.000065 -0.304876 5 1 0 -1.803578 -0.000045 -1.317685 6 6 0 -1.070479 -1.208010 0.253669 7 1 0 -1.358137 -2.129193 -0.218232 8 1 0 -0.895196 -1.275073 1.310042 9 6 0 1.070073 1.208013 -0.253638 10 1 0 0.895161 1.275121 -1.310141 11 1 0 1.358007 2.129261 0.218292 12 6 0 1.440303 -0.000067 0.304876 13 1 0 1.803580 -0.000046 1.317685 14 6 0 1.070479 -1.208012 -0.253668 15 1 0 1.358137 -2.129194 0.218234 16 1 0 0.895197 -1.275072 -1.310040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072986 0.000000 3 H 1.074391 1.811055 0.000000 4 C 1.381475 2.128734 2.132680 0.000000 5 H 2.113408 3.058870 2.437450 1.075989 0.000000 6 C 2.416031 2.704206 3.382726 1.381258 2.113237 7 H 3.382696 3.760254 4.258459 2.132473 2.437311 8 H 2.704132 2.550179 3.760257 2.128554 3.058726 9 C 2.199442 2.512384 2.597214 2.786406 3.293853 10 H 2.512377 3.173507 2.645459 2.844476 2.984844 11 H 2.597211 2.645470 2.750878 3.555034 4.109597 12 C 2.786411 2.844476 3.555038 2.944432 3.627046 13 H 3.293859 2.984846 4.109601 3.627047 4.467299 14 C 3.267496 3.532016 4.127496 2.786715 3.294165 15 H 4.127282 4.225979 5.069761 3.555010 4.109595 16 H 3.531729 4.071138 4.225915 2.844390 2.984818 6 7 8 9 10 6 C 0.000000 7 H 1.074251 0.000000 8 H 1.072914 1.810927 0.000000 9 C 3.267489 4.127275 3.531726 0.000000 10 H 3.532022 4.225987 4.071145 1.072985 0.000000 11 H 4.127490 5.069756 4.225912 1.074394 1.811046 12 C 2.786714 3.555008 2.844390 1.381472 2.128747 13 H 3.294164 4.109594 2.984819 2.113408 3.058879 14 C 2.200248 2.597693 2.512681 2.416025 2.704223 15 H 2.597693 2.751118 2.645578 3.382690 3.760271 16 H 2.512681 2.645578 3.173380 2.704123 2.550193 11 12 13 14 15 11 H 0.000000 12 C 2.132676 0.000000 13 H 2.437447 1.075989 0.000000 14 C 3.382722 1.381257 2.113236 0.000000 15 H 4.258455 2.132473 2.437311 1.074251 0.000000 16 H 3.760250 2.128551 3.058724 1.072914 1.810928 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=C02 [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 -1.070084 -1.208024 -0.253634 2 1 0 -0.895179 -1.275111 -1.310141 3 1 0 -1.358025 -2.129267 0.218294 4 6 0 -1.440302 0.000065 0.304875 5 1 0 -1.803578 0.000048 1.317685 6 6 0 -1.070468 1.208007 -0.253670 7 1 0 -1.358118 2.129192 0.218232 8 1 0 -0.895185 1.275068 -1.310043 9 6 0 1.070061 -1.208035 0.253637 10 1 0 0.895149 -1.275142 1.310141 11 1 0 1.357988 -2.129286 -0.218292 12 6 0 1.440303 0.000041 -0.304876 13 1 0 1.803579 0.000016 -1.317685 14 6 0 1.070490 1.207990 0.253667 15 1 0 1.358156 2.129169 -0.218235 16 1 0 0.895209 1.275051 1.310040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614888 3.6642077 2.3301754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7199805693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615191971 A.U. after 12 cycles Convg = 0.8754D-08 -V/T = 2.0022 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 0.011048707 0.000043001 -0.002634721 2 1 -0.000017998 -0.000003312 -0.000054326 3 1 0.000024091 -0.000084682 0.000048500 4 6 0.000019770 -0.000029979 0.000045252 5 1 0.000001693 0.000003379 0.000000646 6 6 0.010873871 0.000071941 -0.002602584 7 1 0.000002660 -0.000000676 -0.000002243 8 1 0.000009331 -0.000000151 -0.000011490 9 6 -0.011048460 0.000051709 0.002636758 10 1 0.000018472 -0.000006274 0.000053667 11 1 -0.000024546 -0.000086307 -0.000048616 12 6 -0.000019808 -0.000032777 -0.000046101 13 1 -0.000001675 0.000003896 -0.000000847 14 6 -0.010873973 0.000071860 0.002602839 15 1 -0.000002674 -0.000001037 0.000002207 16 1 -0.000009461 -0.000000590 0.000011060 ------------------------------------------------------------------- Cartesian Forces: Max 0.011048707 RMS 0.003253583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002322075 RMS 0.000459029 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070345 1.208039 0.253663 2 1 0 -0.895305 1.275094 1.310081 3 1 0 -1.358144 2.129191 -0.218215 4 6 0 -1.440303 0.000011 -0.304876 5 1 0 -1.803580 0.000020 -1.317685 6 6 0 -1.070207 -1.207986 0.253642 7 1 0 -1.358000 -2.129264 -0.218311 8 1 0 -0.895053 -1.275099 1.310100 9 6 0 1.070344 1.208037 -0.253665 10 1 0 0.895303 1.275095 -1.310083 11 1 0 1.358144 2.129190 0.218212 12 6 0 1.440302 0.000010 0.304876 13 1 0 1.803578 0.000019 1.317685 14 6 0 1.070208 -1.207994 -0.253639 15 1 0 1.357999 -2.129269 0.218314 16 1 0 0.895060 -1.275084 -1.310100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072919 0.000000 3 H 1.074253 1.810909 0.000000 4 C 1.381363 2.128601 2.132526 0.000000 5 H 2.113309 3.058746 2.437338 1.075989 0.000000 6 C 2.416025 2.704134 3.382649 1.381366 2.113335 7 H 3.382764 3.760282 4.258455 2.132623 2.437420 8 H 2.704212 2.550193 3.760238 2.128697 3.058856 9 C 2.199984 2.512682 2.597564 2.786628 3.294067 10 H 2.512682 3.173569 2.645692 2.844528 2.984936 11 H 2.597563 2.645692 2.751125 3.555043 4.109603 12 C 2.786629 2.844527 3.555044 2.944432 3.627047 13 H 3.294068 2.984936 4.109604 3.627046 4.467299 14 C 3.267496 3.531881 4.127342 2.786497 3.293956 15 H 4.127436 4.225994 5.069761 3.555004 4.109592 16 H 3.531865 4.071138 4.225900 2.844339 2.984728 6 7 8 9 10 6 C 0.000000 7 H 1.074392 0.000000 8 H 1.072980 1.811065 0.000000 9 C 3.267489 4.127430 3.531870 0.000000 10 H 3.531878 4.225991 4.071145 1.072920 0.000000 11 H 4.127334 5.069756 4.225908 1.074253 1.810908 12 C 2.786491 3.555000 2.844338 1.381364 2.128604 13 H 3.293950 4.109587 2.984727 2.113310 3.058749 14 C 2.199707 2.597341 2.512376 2.416031 2.704144 15 H 2.597344 2.750871 2.645345 3.382768 3.760289 16 H 2.512383 2.645356 3.173319 2.704195 2.550179 11 12 13 14 15 11 H 0.000000 12 C 2.132527 0.000000 13 H 2.437339 1.075989 0.000000 14 C 3.382654 1.381369 2.113335 0.000000 15 H 4.258459 2.132626 2.437423 1.074389 0.000000 16 H 3.760222 2.128684 3.058847 1.072980 1.811075 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 -1.070355 -1.208016 -0.253663 2 1 0 -0.895316 -1.275073 -1.310081 3 1 0 -1.358163 -2.129166 0.218215 4 6 0 -1.440303 0.000015 0.304876 5 1 0 -1.803579 0.000009 1.317685 6 6 0 -1.070196 1.208009 -0.253642 7 1 0 -1.357981 2.129289 0.218311 8 1 0 -0.895042 1.275120 -1.310100 9 6 0 1.070333 -1.208034 0.253665 10 1 0 0.895292 -1.275090 1.310083 11 1 0 1.358125 -2.129190 -0.218212 12 6 0 1.440302 -0.000010 -0.304875 13 1 0 1.803578 -0.000023 -1.317685 14 6 0 1.070219 1.207997 0.253639 15 1 0 1.358018 2.129270 -0.218313 16 1 0 0.895072 1.275089 1.310100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614889 3.6642077 2.3301754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7199810379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615191892 A.U. after 7 cycles Convg = 0.8847D-08 -V/T = 2.0022 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 0.010948167 -0.000072444 -0.002621352 2 1 0.000009640 0.000000517 -0.000010968 3 1 0.000002713 0.000001068 -0.000002110 4 6 0.000019813 0.000033957 0.000046120 5 1 0.000001683 -0.000003861 0.000000855 6 6 0.010974207 -0.000052232 -0.002618299 7 1 0.000024513 0.000086324 0.000048509 8 1 -0.000018652 0.000006199 -0.000053705 9 6 -0.010948088 -0.000072510 0.002621082 10 1 -0.000009500 0.000000074 0.000011398 11 1 -0.000002692 0.000000711 0.000002154 12 6 -0.000019764 0.000031121 -0.000045293 13 1 -0.000001693 -0.000003338 -0.000000632 14 6 -0.010974466 -0.000043534 0.002616254 15 1 -0.000024058 0.000084705 -0.000048390 16 1 0.000018177 0.000003244 0.000054376 ------------------------------------------------------------------- Cartesian Forces: Max 0.010974466 RMS 0.003253481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002311609 RMS 0.000459021 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 --- -0.02325 0.00453 0.01791 0.01863 0.02071 Eigenvalues --- 0.02535 0.03355 0.03814 0.03854 0.03917 Eigenvalues --- 0.04144 0.04220 0.04425 0.04912 0.04930 Eigenvalues --- 0.05011 0.05097 0.05630 0.05876 0.06213 Eigenvalues --- 0.06551 0.06581 0.06711 0.09454 0.10019 Eigenvalues --- 0.10141 0.10421 0.12326 0.25411 0.25479 Eigenvalues --- 0.25757 0.26710 0.27796 0.28262 0.28829 Eigenvalues --- 0.28830 0.32190 0.32761 0.33116 0.33526 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 -0.31178 0.31171 -0.23745 0.23733 -0.23698 R10 R25 R5 R22 R8 1 0.23686 -0.16381 0.16371 -0.16079 0.16067 RFO step: Lambda0=2.296755777D-08 Lambda=-4.99808039D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00853402 RMS(Int)= 0.00010915 Iteration 2 RMS(Cart)= 0.00007564 RMS(Int)= 0.00007481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02750 0.00039 0.00000 0.00084 0.00086 2.02836 R2 2.03005 0.00058 0.00000 0.00065 0.00060 2.03065 R3 2.61037 0.00063 0.00000 0.00295 0.00283 2.61320 R4 4.15737 -0.00233 0.00000 -0.10181 -0.10181 4.05556 R5 4.74825 -0.00115 0.00000 -0.05966 -0.05967 4.68857 R6 4.90866 -0.00138 0.00000 -0.07380 -0.07377 4.83488 R7 5.26606 -0.00134 0.00000 -0.07021 -0.07016 5.19589 R8 4.74825 -0.00112 0.00000 -0.05869 -0.05869 4.68956 R9 5.37545 -0.00056 0.00000 -0.03456 -0.03456 5.34090 R10 4.90866 -0.00137 0.00000 -0.07355 -0.07351 4.83515 R11 2.03332 0.00000 0.00000 -0.00124 -0.00124 2.03208 R12 2.61017 0.00061 0.00000 0.00285 0.00273 2.61289 R13 5.26606 -0.00137 0.00000 -0.07072 -0.07068 5.19538 R14 5.37545 -0.00056 0.00000 -0.03525 -0.03525 5.34020 R15 5.26622 -0.00133 0.00000 -0.07030 -0.07025 5.19597 R16 5.37519 -0.00056 0.00000 -0.03447 -0.03447 5.34073 R17 2.03004 0.00059 0.00000 0.00068 0.00064 2.03068 R18 2.02749 0.00039 0.00000 0.00086 0.00087 2.02836 R19 5.26622 -0.00136 0.00000 -0.07081 -0.07076 5.19546 R20 4.15787 -0.00232 0.00000 -0.10205 -0.10206 4.05581 R21 4.90890 -0.00136 0.00000 -0.07372 -0.07369 4.83521 R22 4.74824 -0.00111 0.00000 -0.05872 -0.05872 4.68953 R23 4.90890 -0.00137 0.00000 -0.07399 -0.07396 4.83494 R24 5.37519 -0.00056 0.00000 -0.03516 -0.03516 5.34003 R25 4.74824 -0.00114 0.00000 -0.05969 -0.05971 4.68854 R26 2.02750 0.00039 0.00000 0.00086 0.00087 2.02837 R27 2.03005 0.00059 0.00000 0.00068 0.00063 2.03068 R28 2.61037 0.00061 0.00000 0.00273 0.00261 2.61297 R29 2.03332 0.00000 0.00000 -0.00123 -0.00123 2.03209 R30 2.61017 0.00062 0.00000 0.00308 0.00296 2.61313 R31 2.03004 0.00058 0.00000 0.00065 0.00060 2.03064 R32 2.02749 0.00039 0.00000 0.00084 0.00086 2.02835 A1 2.00713 -0.00010 0.00000 -0.00642 -0.00678 2.00035 A2 2.09032 -0.00008 0.00000 -0.00239 -0.00268 2.08764 A3 2.07540 0.00064 0.00000 0.02359 0.02361 2.09901 A4 1.40882 0.00027 0.00000 0.01207 0.01205 1.42087 A5 2.09499 -0.00019 0.00000 -0.00797 -0.00811 2.08688 A6 1.48399 0.00009 0.00000 0.00484 0.00482 1.48882 A7 1.51113 0.00016 0.00000 0.00919 0.00917 1.52030 A8 2.24099 0.00052 0.00000 0.01840 0.01848 2.25947 A9 2.15921 0.00037 0.00000 0.01401 0.01407 2.17328 A10 1.44010 0.00000 0.00000 0.00303 0.00300 1.44310 A11 0.72375 0.00035 0.00000 0.00915 0.00918 0.73293 A12 0.82055 0.00041 0.00000 0.01191 0.01198 0.83253 A13 0.81159 0.00040 0.00000 0.01080 0.01088 0.82247 A14 2.06123 0.00002 0.00000 0.00005 0.00003 2.06126 A15 2.12887 -0.00014 0.00000 -0.00485 -0.00499 2.12387 A16 1.70145 0.00000 0.00000 -0.00300 -0.00297 1.69848 A17 1.89117 0.00001 0.00000 -0.00349 -0.00353 1.88764 A18 2.06126 0.00003 0.00000 -0.00003 -0.00005 2.06121 A19 1.89807 0.00006 0.00000 0.00125 0.00124 1.89931 A20 1.51534 -0.00008 0.00000 -0.00238 -0.00236 1.51298 A21 1.89809 0.00006 0.00000 0.00114 0.00114 1.89923 A22 1.51535 -0.00008 0.00000 -0.00242 -0.00240 1.51296 A23 1.70156 -0.00001 0.00000 -0.00328 -0.00326 1.69831 A24 1.89126 0.00003 0.00000 -0.00339 -0.00343 1.88783 A25 0.89668 0.00044 0.00000 0.01266 0.01275 0.90943 A26 1.00157 0.00042 0.00000 0.01194 0.01196 1.01353 A27 1.00153 0.00044 0.00000 0.01230 0.01234 1.01386 A28 0.92960 0.00034 0.00000 0.00962 0.00961 0.93921 A29 2.09506 -0.00020 0.00000 -0.00809 -0.00823 2.08683 A30 2.09040 -0.00002 0.00000 -0.00140 -0.00166 2.08874 A31 1.44007 0.00001 0.00000 0.00326 0.00323 1.44330 A32 2.15912 0.00038 0.00000 0.01433 0.01440 2.17352 A33 2.00718 -0.00015 0.00000 -0.00720 -0.00756 1.99962 A34 2.24082 0.00051 0.00000 0.01843 0.01850 2.25932 A35 1.51101 0.00015 0.00000 0.00908 0.00906 1.52007 A36 1.48388 0.00010 0.00000 0.00509 0.00508 1.48897 A37 1.40860 0.00024 0.00000 0.01134 0.01130 1.41989 A38 2.07515 0.00061 0.00000 0.02303 0.02302 2.09818 A39 0.81153 0.00041 0.00000 0.01093 0.01101 0.82255 A40 0.82051 0.00039 0.00000 0.01173 0.01179 0.83230 A41 0.72374 0.00035 0.00000 0.00925 0.00927 0.73301 A42 0.72375 0.00035 0.00000 0.00923 0.00926 0.73301 A43 0.82055 0.00040 0.00000 0.01170 0.01176 0.83230 A44 2.07540 0.00062 0.00000 0.02292 0.02292 2.09832 A45 1.48399 0.00010 0.00000 0.00508 0.00507 1.48907 A46 0.81159 0.00041 0.00000 0.01089 0.01098 0.82257 A47 1.40882 0.00024 0.00000 0.01127 0.01122 1.42004 A48 1.51113 0.00015 0.00000 0.00906 0.00904 1.52017 A49 2.15921 0.00039 0.00000 0.01429 0.01436 2.17357 A50 2.24099 0.00051 0.00000 0.01837 0.01845 2.25944 A51 1.44010 0.00001 0.00000 0.00325 0.00322 1.44332 A52 2.00713 -0.00015 0.00000 -0.00717 -0.00753 1.99960 A53 2.09032 -0.00002 0.00000 -0.00140 -0.00166 2.08866 A54 2.09499 -0.00020 0.00000 -0.00806 -0.00820 2.08679 A55 0.89668 0.00044 0.00000 0.01266 0.01275 0.90943 A56 1.00157 0.00044 0.00000 0.01229 0.01233 1.01390 A57 1.89807 0.00006 0.00000 0.00116 0.00116 1.89923 A58 1.70156 0.00001 0.00000 -0.00307 -0.00304 1.69853 A59 1.00153 0.00042 0.00000 0.01194 0.01197 1.01349 A60 0.92960 0.00034 0.00000 0.00963 0.00961 0.93921 A61 1.51534 -0.00008 0.00000 -0.00240 -0.00238 1.51296 A62 1.89126 0.00002 0.00000 -0.00354 -0.00359 1.88767 A63 1.70145 -0.00001 0.00000 -0.00322 -0.00319 1.69826 A64 1.89809 0.00006 0.00000 0.00123 0.00122 1.89931 A65 1.89117 0.00002 0.00000 -0.00333 -0.00337 1.88780 A66 1.51535 -0.00008 0.00000 -0.00240 -0.00238 1.51298 A67 2.06123 0.00003 0.00000 -0.00002 -0.00004 2.06119 A68 2.12887 -0.00014 0.00000 -0.00485 -0.00499 2.12387 A69 2.06126 0.00002 0.00000 0.00004 0.00002 2.06128 A70 0.81153 0.00040 0.00000 0.01084 0.01092 0.82245 A71 0.82051 0.00041 0.00000 0.01195 0.01202 0.83253 A72 1.44007 -0.00001 0.00000 0.00304 0.00301 1.44308 A73 2.24082 0.00052 0.00000 0.01846 0.01854 2.25935 A74 0.72374 0.00035 0.00000 0.00916 0.00919 0.73293 A75 2.15912 0.00037 0.00000 0.01405 0.01412 2.17324 A76 1.51101 0.00016 0.00000 0.00921 0.00919 1.52020 A77 1.40860 0.00027 0.00000 0.01216 0.01213 1.42073 A78 1.48388 0.00009 0.00000 0.00485 0.00483 1.48872 A79 2.07515 0.00063 0.00000 0.02370 0.02372 2.09887 A80 2.09506 -0.00019 0.00000 -0.00801 -0.00814 2.08692 A81 2.09040 -0.00008 0.00000 -0.00240 -0.00269 2.08772 A82 2.00718 -0.00010 0.00000 -0.00644 -0.00680 2.00038 D1 2.92624 -0.00045 0.00000 -0.02023 -0.02019 2.90605 D2 -0.48894 -0.00082 0.00000 -0.04049 -0.04044 -0.52938 D3 -1.33308 -0.00037 0.00000 -0.02080 -0.02077 -1.35384 D4 -1.67494 -0.00053 0.00000 -0.02511 -0.02508 -1.70002 D5 0.25141 0.00048 0.00000 0.02205 0.02201 0.27341 D6 3.11941 0.00011 0.00000 0.00179 0.00176 3.12117 D7 2.27528 0.00056 0.00000 0.02147 0.02143 2.29671 D8 1.93341 0.00040 0.00000 0.01716 0.01712 1.95053 D9 -1.62720 0.00011 0.00000 0.00426 0.00429 -1.62291 D10 1.24081 -0.00026 0.00000 -0.01600 -0.01596 1.22485 D11 0.39667 0.00019 0.00000 0.00369 0.00371 0.40039 D12 0.05481 0.00004 0.00000 -0.00062 -0.00060 0.05420 D13 -2.02389 -0.00008 0.00000 0.00058 0.00058 -2.02331 D14 0.84411 -0.00045 0.00000 -0.01968 -0.01967 0.82444 D15 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D16 -0.34189 -0.00016 0.00000 -0.00430 -0.00431 -0.34620 D17 -2.55513 0.00014 0.00000 0.00589 0.00596 -2.54917 D18 -3.00997 0.00011 0.00000 0.00517 0.00524 -3.00472 D19 1.99321 0.00002 0.00000 0.00249 0.00252 1.99573 D20 -2.14115 0.00007 0.00000 0.00146 0.00148 -2.13967 D21 -0.41393 0.00007 0.00000 0.00441 0.00446 -0.40947 D22 -0.86877 0.00004 0.00000 0.00370 0.00375 -0.86502 D23 -2.14878 -0.00005 0.00000 0.00101 0.00103 -2.14775 D24 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D25 -2.08157 0.00007 0.00000 0.00062 0.00064 -2.08092 D26 -2.53641 0.00004 0.00000 -0.00009 -0.00007 -2.53647 D27 2.46677 -0.00005 0.00000 -0.00278 -0.00279 2.46398 D28 -1.66759 0.00000 0.00000 -0.00380 -0.00383 -1.67142 D29 -3.09651 -0.00001 0.00000 -0.00093 -0.00091 -3.09742 D30 2.73184 -0.00004 0.00000 -0.00164 -0.00162 2.73022 D31 1.45183 -0.00013 0.00000 -0.00433 -0.00434 1.44748 D32 -2.68253 -0.00008 0.00000 -0.00536 -0.00538 -2.68791 D33 -2.01844 -0.00007 0.00000 0.00015 0.00009 -2.01835 D34 -3.11918 -0.00011 0.00000 -0.00202 -0.00199 -3.12116 D35 0.48869 0.00082 0.00000 0.04023 0.04020 0.52888 D36 -0.84408 0.00045 0.00000 0.01959 0.01958 -0.82450 D37 -1.24076 0.00024 0.00000 0.01577 0.01572 -1.22503 D38 -0.25117 -0.00048 0.00000 -0.02227 -0.02223 -0.27340 D39 -2.92650 0.00045 0.00000 0.01998 0.01996 -2.90654 D40 2.02392 0.00008 0.00000 -0.00067 -0.00066 2.02326 D41 1.62724 -0.00013 0.00000 -0.00448 -0.00451 1.62273 D42 -2.27511 -0.00056 0.00000 -0.02160 -0.02156 -2.29668 D43 1.33275 0.00037 0.00000 0.02065 0.02062 1.35337 D44 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D45 -0.39670 -0.00021 0.00000 -0.00381 -0.00385 -0.40055 D46 -1.93323 -0.00041 0.00000 -0.01746 -0.01741 -1.95065 D47 1.67463 0.00052 0.00000 0.02479 0.02477 1.69940 D48 0.34186 0.00014 0.00000 0.00415 0.00415 0.34601 D49 -0.05481 -0.00006 0.00000 0.00033 0.00030 -0.05452 D50 2.46677 -0.00003 0.00000 -0.00245 -0.00246 2.46431 D51 1.45183 -0.00013 0.00000 -0.00419 -0.00420 1.44763 D52 1.99321 0.00002 0.00000 0.00257 0.00260 1.99581 D53 -2.14878 -0.00005 0.00000 0.00116 0.00117 -2.14761 D54 -1.66759 0.00002 0.00000 -0.00362 -0.00364 -1.67124 D55 -2.68253 -0.00008 0.00000 -0.00536 -0.00538 -2.68792 D56 -2.14115 0.00008 0.00000 0.00140 0.00142 -2.13973 D57 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D58 -2.08157 0.00009 0.00000 0.00078 0.00080 -2.08076 D59 -3.09651 -0.00001 0.00000 -0.00096 -0.00094 -3.09744 D60 -2.55513 0.00015 0.00000 0.00580 0.00587 -2.54926 D61 -0.41393 0.00007 0.00000 0.00439 0.00444 -0.40949 D62 -2.53641 0.00005 0.00000 -0.00005 -0.00003 -2.53643 D63 2.73184 -0.00005 0.00000 -0.00179 -0.00177 2.73007 D64 -3.00997 0.00011 0.00000 0.00497 0.00503 -3.00493 D65 -0.86877 0.00003 0.00000 0.00356 0.00360 -0.86517 D66 -0.94683 0.00033 0.00000 0.01094 0.01112 -0.93571 D67 2.68259 0.00008 0.00000 0.00533 0.00536 2.68794 D68 1.66762 0.00000 0.00000 0.00380 0.00382 1.67144 D69 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D70 2.14125 -0.00007 0.00000 -0.00151 -0.00153 2.13972 D71 -1.45186 0.00013 0.00000 0.00434 0.00436 -1.44750 D72 -2.46683 0.00005 0.00000 0.00281 0.00282 -2.46401 D73 2.14878 0.00005 0.00000 -0.00100 -0.00101 2.14777 D74 -1.99320 -0.00002 0.00000 -0.00249 -0.00252 -1.99572 D75 3.09651 0.00001 0.00000 0.00090 0.00088 3.09739 D76 2.08154 -0.00007 0.00000 -0.00063 -0.00065 2.08089 D77 0.41397 -0.00007 0.00000 -0.00444 -0.00448 0.40948 D78 2.55517 -0.00014 0.00000 -0.00593 -0.00600 2.54917 D79 -2.73182 0.00004 0.00000 0.00162 0.00160 -2.73023 D80 2.53639 -0.00004 0.00000 0.00009 0.00006 2.53646 D81 0.86882 -0.00004 0.00000 -0.00372 -0.00377 0.86505 D82 3.01002 -0.00011 0.00000 -0.00521 -0.00529 3.00474 D83 0.41397 -0.00007 0.00000 -0.00441 -0.00446 0.40951 D84 0.86882 -0.00003 0.00000 -0.00358 -0.00363 0.86519 D85 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D86 2.14878 0.00005 0.00000 -0.00115 -0.00116 2.14762 D87 2.55517 -0.00015 0.00000 -0.00583 -0.00590 2.54927 D88 3.01002 -0.00011 0.00000 -0.00500 -0.00507 3.00495 D89 2.14125 -0.00008 0.00000 -0.00144 -0.00145 2.13980 D90 -1.99320 -0.00002 0.00000 -0.00257 -0.00260 -1.99580 D91 3.09651 0.00000 0.00000 0.00094 0.00092 3.09743 D92 -2.73182 0.00005 0.00000 0.00177 0.00175 -2.73008 D93 2.68259 0.00008 0.00000 0.00534 0.00536 2.68795 D94 -1.45186 0.00013 0.00000 0.00420 0.00422 -1.44765 D95 2.08154 -0.00009 0.00000 -0.00079 -0.00081 2.08073 D96 2.53639 -0.00005 0.00000 0.00005 0.00002 2.53641 D97 1.66762 -0.00002 0.00000 0.00361 0.00364 1.67125 D98 -2.46683 0.00003 0.00000 0.00248 0.00249 -2.46434 D99 -2.01841 -0.00007 0.00000 0.00014 0.00008 -2.01834 D100 -0.94697 0.00033 0.00000 0.01100 0.01118 -0.93579 D101 0.39667 0.00020 0.00000 0.00380 0.00383 0.40050 D102 0.05481 0.00006 0.00000 -0.00035 -0.00032 0.05448 D103 -1.62720 0.00013 0.00000 0.00444 0.00447 -1.62273 D104 1.24081 -0.00024 0.00000 -0.01581 -0.01577 1.22504 D105 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D106 -0.34189 -0.00014 0.00000 -0.00414 -0.00415 -0.34604 D107 -2.02389 -0.00007 0.00000 0.00065 0.00065 -2.02325 D108 0.84411 -0.00045 0.00000 -0.01960 -0.01960 0.82452 D109 -1.33308 -0.00038 0.00000 -0.02053 -0.02051 -1.35358 D110 -1.67494 -0.00052 0.00000 -0.02468 -0.02466 -1.69960 D111 2.92624 -0.00045 0.00000 -0.01989 -0.01986 2.90637 D112 -0.48894 -0.00082 0.00000 -0.04014 -0.04011 -0.52905 D113 2.27528 0.00056 0.00000 0.02155 0.02151 2.29679 D114 1.93341 0.00041 0.00000 0.01740 0.01735 1.95077 D115 0.25141 0.00048 0.00000 0.02220 0.02215 0.27356 D116 3.11941 0.00011 0.00000 0.00194 0.00191 3.12132 D117 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D118 -0.39670 -0.00019 0.00000 -0.00370 -0.00373 -0.40043 D119 -2.27511 -0.00056 0.00000 -0.02152 -0.02149 -2.29660 D120 1.33275 0.00037 0.00000 0.02093 0.02089 1.35363 D121 0.34186 0.00016 0.00000 0.00431 0.00432 0.34618 D122 -0.05481 -0.00004 0.00000 0.00060 0.00058 -0.05424 D123 -1.93323 -0.00040 0.00000 -0.01722 -0.01718 -1.95041 D124 1.67463 0.00053 0.00000 0.02523 0.02520 1.69983 D125 -0.84408 0.00045 0.00000 0.01966 0.01966 -0.82443 D126 -1.24076 0.00026 0.00000 0.01596 0.01592 -1.22484 D127 -3.11918 -0.00011 0.00000 -0.00187 -0.00184 -3.12101 D128 0.48869 0.00082 0.00000 0.04059 0.04054 0.52922 D129 2.02392 0.00008 0.00000 -0.00060 -0.00059 2.02332 D130 1.62724 -0.00011 0.00000 -0.00431 -0.00433 1.62291 D131 -0.25117 -0.00048 0.00000 -0.02213 -0.02209 -0.27326 D132 -2.92650 0.00045 0.00000 0.02032 0.02029 -2.90621 Item Value Threshold Converged? Maximum Force 0.002334 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050860 0.001800 NO RMS Displacement 0.008531 0.001200 NO Predicted change in Energy=-2.043911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043525 1.207771 0.250000 2 1 0 -0.885616 1.278655 1.309314 3 1 0 -1.344350 2.126058 -0.220060 4 6 0 -1.425905 0.000085 -0.304566 5 1 0 -1.789806 -0.000019 -1.316453 6 6 0 -1.043566 -1.207370 0.250129 7 1 0 -1.344414 -2.125720 -0.219831 8 1 0 -0.884930 -1.279116 1.309279 9 6 0 1.043500 1.207389 -0.250109 10 1 0 0.885027 1.279113 -1.309289 11 1 0 1.344452 2.125718 0.219831 12 6 0 1.425905 -0.000101 0.304565 13 1 0 1.789807 0.000013 1.316456 14 6 0 1.043588 -1.207752 -0.250023 15 1 0 1.344313 -2.126059 0.220063 16 1 0 0.885520 -1.278653 -1.309305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073361 0.000000 3 H 1.074571 1.807626 0.000000 4 C 1.382846 2.128676 2.129215 0.000000 5 H 2.114112 3.057322 2.433252 1.075333 0.000000 6 C 2.415140 2.706868 3.379835 1.382684 2.113942 7 H 3.379858 3.760126 4.251778 2.129053 2.433014 8 H 2.707734 2.557770 3.761004 2.129202 3.057672 9 C 2.146109 2.481606 2.558649 2.749275 3.259226 10 H 2.481086 3.161053 2.621805 2.825914 2.964956 11 H 2.558509 2.622535 2.724547 3.531032 4.086869 12 C 2.749548 2.826281 3.531302 2.916137 3.601180 13 H 3.259413 2.965276 4.087039 3.601182 4.443629 14 C 3.231225 3.512204 4.100907 2.749589 3.259450 15 H 4.100864 4.213208 5.050061 3.531264 4.087007 16 H 3.512114 4.066191 4.213173 2.826191 2.965186 6 7 8 9 10 6 C 0.000000 7 H 1.074588 0.000000 8 H 1.073364 1.807219 0.000000 9 C 3.230657 4.100326 3.511871 0.000000 10 H 3.511959 4.213101 4.066224 1.073369 0.000000 11 H 4.100368 5.049557 4.213067 1.074589 1.807213 12 C 2.749317 3.530993 2.825825 1.382725 2.129193 13 H 3.259268 4.086840 2.964867 2.113967 3.057656 14 C 2.146244 2.558541 2.481067 2.415142 2.707708 15 H 2.558683 2.724474 2.621684 3.379856 3.760991 16 H 2.481590 2.622420 3.160929 2.706891 2.557765 11 12 13 14 15 11 H 0.000000 12 C 2.129066 0.000000 13 H 2.433012 1.075336 0.000000 14 C 3.379838 1.382806 2.114094 0.000000 15 H 4.251777 2.129200 2.433253 1.074571 0.000000 16 H 3.760134 2.128681 3.057341 1.073355 1.807637 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 -1.043790 -1.206689 -0.254068 2 1 0 -0.881902 -1.277671 -1.312774 3 1 0 -1.347348 -2.124697 0.214779 4 6 0 -1.427059 0.001353 0.299107 5 1 0 -1.794829 0.001768 1.309595 6 6 0 -1.041370 1.208450 -0.254044 7 1 0 -1.343078 2.127079 0.214820 8 1 0 -0.878610 1.280098 -1.312574 9 6 0 1.041305 -1.208465 0.254023 10 1 0 0.878707 -1.280090 1.312584 11 1 0 1.343117 -2.127071 -0.214820 12 6 0 1.427059 -0.001331 -0.299107 13 1 0 1.794830 -0.001756 -1.309598 14 6 0 1.043854 1.206675 0.254090 15 1 0 1.347311 2.124703 -0.214783 16 1 0 0.881807 1.277674 1.312764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5683061 3.7771986 2.3750723 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9790455461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617170384 A.U. after 11 cycles Convg = 0.6968D-08 -V/T = 2.0020 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 0.007839315 0.000270198 -0.002199260 2 1 0.000446091 -0.000178645 -0.000115413 3 1 0.000403210 0.000315092 -0.000116587 4 6 -0.000737961 0.000077894 0.000467895 5 1 -0.000137963 -0.000003377 -0.000435314 6 6 0.007838450 -0.000516880 -0.002200133 7 1 0.000396132 -0.000301492 -0.000148918 8 1 0.000399361 0.000297528 -0.000108423 9 6 -0.007875441 0.000523831 0.002198495 10 1 -0.000402701 -0.000293932 0.000109656 11 1 -0.000398877 0.000302343 0.000149292 12 6 0.000738183 -0.000098996 -0.000465716 13 1 0.000137084 0.000000714 0.000432919 14 6 -0.007800816 -0.000261002 0.002203092 15 1 -0.000400882 -0.000314391 0.000115285 16 1 -0.000443185 0.000181115 0.000113130 ------------------------------------------------------------------- Cartesian Forces: Max 0.007875441 RMS 0.002371146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001754826 RMS 0.000360883 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 --- -0.02320 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02491 0.03324 0.03787 0.03819 0.03951 Eigenvalues --- 0.04165 0.04201 0.04438 0.04928 0.04943 Eigenvalues --- 0.04966 0.05135 0.05664 0.05906 0.06187 Eigenvalues --- 0.06624 0.06643 0.06730 0.09492 0.10112 Eigenvalues --- 0.10155 0.10463 0.12443 0.25174 0.25292 Eigenvalues --- 0.25502 0.26568 0.27521 0.28015 0.28536 Eigenvalues --- 0.28640 0.32051 0.32617 0.32929 0.33392 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 0.31225 -0.31222 0.23718 -0.23707 0.23669 R10 R25 R5 R22 R8 1 -0.23657 0.16388 -0.16377 0.16084 -0.16071 RFO step: Lambda0=7.555440001D-09 Lambda=-3.02737602D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.00857256 RMS(Int)= 0.00010095 Iteration 2 RMS(Cart)= 0.00007243 RMS(Int)= 0.00006716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02836 0.00033 0.00000 0.00135 0.00130 2.02966 R2 2.03065 0.00063 0.00000 0.00133 0.00125 2.03190 R3 2.61320 0.00075 0.00000 0.00464 0.00453 2.61773 R4 4.05556 -0.00175 0.00000 -0.10045 -0.10048 3.95507 R5 4.68857 -0.00101 0.00000 -0.06519 -0.06517 4.62340 R6 4.83488 -0.00110 0.00000 -0.07459 -0.07457 4.76031 R7 5.19589 -0.00072 0.00000 -0.06487 -0.06484 5.13106 R8 4.68956 -0.00100 0.00000 -0.06455 -0.06452 4.62503 R9 5.34090 -0.00042 0.00000 -0.03792 -0.03787 5.30302 R10 4.83515 -0.00111 0.00000 -0.07468 -0.07465 4.76049 R11 2.03208 0.00046 0.00000 0.00069 0.00069 2.03278 R12 2.61289 0.00079 0.00000 0.00470 0.00459 2.61748 R13 5.19538 -0.00072 0.00000 -0.06498 -0.06496 5.13041 R14 5.34020 -0.00044 0.00000 -0.03873 -0.03868 5.30152 R15 5.19597 -0.00072 0.00000 -0.06493 -0.06490 5.13107 R16 5.34073 -0.00042 0.00000 -0.03783 -0.03779 5.30294 R17 2.03068 0.00062 0.00000 0.00132 0.00125 2.03193 R18 2.02836 0.00030 0.00000 0.00135 0.00130 2.02966 R19 5.19546 -0.00072 0.00000 -0.06504 -0.06502 5.13044 R20 4.05581 -0.00175 0.00000 -0.10061 -0.10065 3.95517 R21 4.83521 -0.00110 0.00000 -0.07478 -0.07475 4.76046 R22 4.68953 -0.00100 0.00000 -0.06453 -0.06450 4.62503 R23 4.83494 -0.00109 0.00000 -0.07468 -0.07466 4.76028 R24 5.34003 -0.00044 0.00000 -0.03864 -0.03860 5.30144 R25 4.68854 -0.00100 0.00000 -0.06518 -0.06516 4.62338 R26 2.02837 0.00030 0.00000 0.00134 0.00129 2.02967 R27 2.03068 0.00062 0.00000 0.00132 0.00125 2.03193 R28 2.61297 0.00080 0.00000 0.00465 0.00453 2.61750 R29 2.03209 0.00045 0.00000 0.00069 0.00069 2.03278 R30 2.61313 0.00074 0.00000 0.00470 0.00458 2.61771 R31 2.03064 0.00062 0.00000 0.00133 0.00126 2.03190 R32 2.02835 0.00033 0.00000 0.00135 0.00131 2.02966 A1 2.00035 0.00000 0.00000 -0.00580 -0.00607 1.99428 A2 2.08764 -0.00017 0.00000 -0.00499 -0.00520 2.08244 A3 2.09901 0.00041 0.00000 0.02062 0.02069 2.11970 A4 1.42087 0.00013 0.00000 0.00939 0.00936 1.43023 A5 2.08688 -0.00006 0.00000 -0.00560 -0.00576 2.08113 A6 1.48882 0.00003 0.00000 0.00457 0.00453 1.49335 A7 1.52030 -0.00006 0.00000 0.00586 0.00583 1.52613 A8 2.25947 0.00032 0.00000 0.01663 0.01670 2.27618 A9 2.17328 0.00040 0.00000 0.01614 0.01622 2.18951 A10 1.44310 0.00001 0.00000 0.00398 0.00395 1.44705 A11 0.73293 0.00035 0.00000 0.01042 0.01049 0.74341 A12 0.83253 0.00031 0.00000 0.01157 0.01165 0.84418 A13 0.82247 0.00041 0.00000 0.01175 0.01184 0.83431 A14 2.06126 0.00000 0.00000 -0.00049 -0.00052 2.06074 A15 2.12387 -0.00010 0.00000 -0.00469 -0.00489 2.11899 A16 1.69848 -0.00001 0.00000 -0.00397 -0.00394 1.69454 A17 1.88764 -0.00003 0.00000 -0.00494 -0.00498 1.88265 A18 2.06121 0.00000 0.00000 -0.00064 -0.00066 2.06055 A19 1.89931 0.00006 0.00000 0.00171 0.00171 1.90102 A20 1.51298 -0.00004 0.00000 -0.00198 -0.00197 1.51102 A21 1.89923 0.00006 0.00000 0.00163 0.00163 1.90085 A22 1.51296 -0.00004 0.00000 -0.00201 -0.00199 1.51096 A23 1.69831 0.00000 0.00000 -0.00404 -0.00402 1.69429 A24 1.88783 -0.00003 0.00000 -0.00495 -0.00498 1.88285 A25 0.90943 0.00040 0.00000 0.01269 0.01277 0.92220 A26 1.01353 0.00036 0.00000 0.01181 0.01184 1.02536 A27 1.01386 0.00035 0.00000 0.01188 0.01192 1.02578 A28 0.93921 0.00026 0.00000 0.00890 0.00889 0.94810 A29 2.08683 -0.00006 0.00000 -0.00554 -0.00570 2.08113 A30 2.08874 -0.00020 0.00000 -0.00499 -0.00518 2.08357 A31 1.44330 0.00000 0.00000 0.00403 0.00401 1.44731 A32 2.17352 0.00038 0.00000 0.01624 0.01633 2.18985 A33 1.99962 0.00003 0.00000 -0.00579 -0.00607 1.99355 A34 2.25932 0.00031 0.00000 0.01676 0.01683 2.27615 A35 1.52007 -0.00005 0.00000 0.00594 0.00590 1.52597 A36 1.48897 0.00002 0.00000 0.00473 0.00470 1.49367 A37 1.41989 0.00014 0.00000 0.00909 0.00904 1.42893 A38 2.09818 0.00042 0.00000 0.02025 0.02030 2.11848 A39 0.82255 0.00040 0.00000 0.01177 0.01186 0.83441 A40 0.83230 0.00031 0.00000 0.01154 0.01161 0.84391 A41 0.73301 0.00035 0.00000 0.01039 0.01045 0.74346 A42 0.73301 0.00035 0.00000 0.01038 0.01045 0.74345 A43 0.83230 0.00031 0.00000 0.01153 0.01160 0.84390 A44 2.09832 0.00042 0.00000 0.02016 0.02021 2.11854 A45 1.48907 0.00002 0.00000 0.00470 0.00467 1.49374 A46 0.82257 0.00040 0.00000 0.01175 0.01184 0.83441 A47 1.42004 0.00014 0.00000 0.00900 0.00896 1.42900 A48 1.52017 -0.00005 0.00000 0.00591 0.00587 1.52604 A49 2.17357 0.00039 0.00000 0.01621 0.01630 2.18987 A50 2.25944 0.00032 0.00000 0.01671 0.01678 2.27623 A51 1.44332 0.00000 0.00000 0.00402 0.00400 1.44732 A52 1.99960 0.00002 0.00000 -0.00578 -0.00606 1.99354 A53 2.08866 -0.00020 0.00000 -0.00496 -0.00514 2.08352 A54 2.08679 -0.00006 0.00000 -0.00552 -0.00568 2.08111 A55 0.90943 0.00040 0.00000 0.01269 0.01277 0.92220 A56 1.01390 0.00035 0.00000 0.01187 0.01190 1.02580 A57 1.89923 0.00006 0.00000 0.00165 0.00164 1.90087 A58 1.69853 -0.00001 0.00000 -0.00400 -0.00398 1.69455 A59 1.01349 0.00036 0.00000 0.01182 0.01185 1.02534 A60 0.93921 0.00026 0.00000 0.00890 0.00889 0.94810 A61 1.51296 -0.00004 0.00000 -0.00199 -0.00198 1.51098 A62 1.88767 -0.00003 0.00000 -0.00497 -0.00501 1.88266 A63 1.69826 0.00000 0.00000 -0.00401 -0.00398 1.69427 A64 1.89931 0.00006 0.00000 0.00169 0.00169 1.90100 A65 1.88780 -0.00003 0.00000 -0.00492 -0.00496 1.88284 A66 1.51298 -0.00004 0.00000 -0.00199 -0.00198 1.51099 A67 2.06119 0.00000 0.00000 -0.00061 -0.00063 2.06056 A68 2.12387 -0.00009 0.00000 -0.00469 -0.00489 2.11899 A69 2.06128 0.00000 0.00000 -0.00052 -0.00055 2.06073 A70 0.82245 0.00040 0.00000 0.01177 0.01186 0.83431 A71 0.83253 0.00031 0.00000 0.01158 0.01166 0.84419 A72 1.44308 0.00001 0.00000 0.00399 0.00396 1.44705 A73 2.25935 0.00032 0.00000 0.01668 0.01675 2.27610 A74 0.73293 0.00035 0.00000 0.01043 0.01049 0.74342 A75 2.17324 0.00039 0.00000 0.01617 0.01625 2.18949 A76 1.52020 -0.00006 0.00000 0.00589 0.00586 1.52606 A77 1.42073 0.00013 0.00000 0.00947 0.00944 1.43017 A78 1.48872 0.00003 0.00000 0.00460 0.00456 1.49328 A79 2.09887 0.00041 0.00000 0.02071 0.02078 2.11965 A80 2.08692 -0.00006 0.00000 -0.00563 -0.00578 2.08114 A81 2.08772 -0.00017 0.00000 -0.00502 -0.00524 2.08248 A82 2.00038 0.00000 0.00000 -0.00581 -0.00608 1.99430 D1 2.90605 -0.00021 0.00000 -0.01599 -0.01594 2.89010 D2 -0.52938 -0.00059 0.00000 -0.03874 -0.03867 -0.56805 D3 -1.35384 -0.00014 0.00000 -0.01683 -0.01677 -1.37061 D4 -1.70002 -0.00027 0.00000 -0.02142 -0.02137 -1.72139 D5 0.27341 0.00030 0.00000 0.02145 0.02143 0.29484 D6 3.12117 -0.00008 0.00000 -0.00130 -0.00130 3.11987 D7 2.29671 0.00037 0.00000 0.02061 0.02060 2.31731 D8 1.95053 0.00023 0.00000 0.01603 0.01600 1.96653 D9 -1.62291 0.00011 0.00000 0.00456 0.00457 -1.61834 D10 1.22485 -0.00027 0.00000 -0.01819 -0.01816 1.20669 D11 0.40039 0.00017 0.00000 0.00372 0.00374 0.40412 D12 0.05420 0.00004 0.00000 -0.00086 -0.00086 0.05334 D13 -2.02331 -0.00007 0.00000 0.00084 0.00084 -2.02248 D14 0.82444 -0.00044 0.00000 -0.02191 -0.02189 0.80255 D15 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D16 -0.34620 -0.00013 0.00000 -0.00458 -0.00459 -0.35079 D17 -2.54917 0.00005 0.00000 0.00339 0.00343 -2.54574 D18 -3.00472 0.00003 0.00000 0.00228 0.00232 -3.00240 D19 1.99573 -0.00007 0.00000 -0.00030 -0.00030 1.99543 D20 -2.13967 -0.00005 0.00000 -0.00224 -0.00225 -2.14192 D21 -0.40947 0.00010 0.00000 0.00561 0.00566 -0.40381 D22 -0.86502 0.00008 0.00000 0.00451 0.00456 -0.86046 D23 -2.14775 -0.00002 0.00000 0.00192 0.00194 -2.14582 D24 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D25 -2.08092 0.00012 0.00000 0.00236 0.00239 -2.07854 D26 -2.53647 0.00011 0.00000 0.00126 0.00128 -2.53520 D27 2.46398 0.00001 0.00000 -0.00133 -0.00134 2.46263 D28 -1.67142 0.00003 0.00000 -0.00326 -0.00329 -1.67471 D29 -3.09742 -0.00002 0.00000 -0.00084 -0.00084 -3.09826 D30 2.73022 -0.00004 0.00000 -0.00194 -0.00195 2.72827 D31 1.44748 -0.00013 0.00000 -0.00453 -0.00457 1.44292 D32 -2.68791 -0.00011 0.00000 -0.00646 -0.00651 -2.69443 D33 -2.01835 -0.00013 0.00000 -0.00173 -0.00177 -2.02013 D34 -3.12116 0.00008 0.00000 0.00107 0.00106 -3.12010 D35 0.52888 0.00058 0.00000 0.03843 0.03835 0.56723 D36 -0.82450 0.00044 0.00000 0.02188 0.02186 -0.80264 D37 -1.22503 0.00028 0.00000 0.01820 0.01817 -1.20687 D38 -0.27340 -0.00029 0.00000 -0.02166 -0.02164 -0.29504 D39 -2.90654 0.00021 0.00000 0.01570 0.01565 -2.89089 D40 2.02326 0.00007 0.00000 -0.00085 -0.00084 2.02242 D41 1.62273 -0.00010 0.00000 -0.00453 -0.00453 1.61820 D42 -2.29668 -0.00036 0.00000 -0.02081 -0.02079 -2.31747 D43 1.35337 0.00014 0.00000 0.01655 0.01650 1.36987 D44 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D45 -0.40055 -0.00017 0.00000 -0.00367 -0.00369 -0.40424 D46 -1.95065 -0.00023 0.00000 -0.01621 -0.01619 -1.96683 D47 1.69940 0.00027 0.00000 0.02115 0.02110 1.72050 D48 0.34601 0.00013 0.00000 0.00460 0.00461 0.35063 D49 -0.05452 -0.00003 0.00000 0.00093 0.00092 -0.05360 D50 2.46431 0.00001 0.00000 -0.00132 -0.00133 2.46298 D51 1.44763 -0.00014 0.00000 -0.00448 -0.00452 1.44311 D52 1.99581 -0.00006 0.00000 -0.00036 -0.00035 1.99546 D53 -2.14761 -0.00002 0.00000 0.00205 0.00206 -2.14554 D54 -1.67124 0.00003 0.00000 -0.00339 -0.00341 -1.67464 D55 -2.68792 -0.00012 0.00000 -0.00654 -0.00660 -2.69451 D56 -2.13973 -0.00004 0.00000 -0.00242 -0.00243 -2.14216 D57 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D58 -2.08076 0.00013 0.00000 0.00224 0.00227 -2.07849 D59 -3.09744 -0.00001 0.00000 -0.00092 -0.00092 -3.09836 D60 -2.54926 0.00006 0.00000 0.00321 0.00325 -2.54601 D61 -0.40949 0.00010 0.00000 0.00561 0.00567 -0.40383 D62 -2.53643 0.00011 0.00000 0.00117 0.00119 -2.53524 D63 2.73007 -0.00004 0.00000 -0.00199 -0.00200 2.72807 D64 -3.00493 0.00004 0.00000 0.00214 0.00217 -3.00276 D65 -0.86517 0.00008 0.00000 0.00454 0.00459 -0.86058 D66 -0.93571 0.00036 0.00000 0.01223 0.01237 -0.92334 D67 2.68794 0.00012 0.00000 0.00644 0.00650 2.69444 D68 1.67144 -0.00003 0.00000 0.00325 0.00328 1.67472 D69 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D70 2.13972 0.00005 0.00000 0.00221 0.00222 2.14195 D71 -1.44750 0.00013 0.00000 0.00456 0.00460 -1.44291 D72 -2.46401 -0.00001 0.00000 0.00137 0.00138 -2.46263 D73 2.14777 0.00002 0.00000 -0.00190 -0.00191 2.14586 D74 -1.99572 0.00007 0.00000 0.00032 0.00032 -1.99540 D75 3.09739 0.00002 0.00000 0.00083 0.00084 3.09823 D76 2.08089 -0.00012 0.00000 -0.00236 -0.00238 2.07851 D77 0.40948 -0.00009 0.00000 -0.00562 -0.00567 0.40381 D78 2.54917 -0.00004 0.00000 -0.00340 -0.00344 2.54573 D79 -2.73023 0.00004 0.00000 0.00193 0.00194 -2.72829 D80 2.53646 -0.00011 0.00000 -0.00126 -0.00128 2.53517 D81 0.86505 -0.00008 0.00000 -0.00452 -0.00457 0.86047 D82 3.00474 -0.00003 0.00000 -0.00230 -0.00234 3.00240 D83 0.40951 -0.00010 0.00000 -0.00562 -0.00568 0.40383 D84 0.86519 -0.00008 0.00000 -0.00456 -0.00460 0.86059 D85 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D86 2.14762 0.00002 0.00000 -0.00203 -0.00204 2.14558 D87 2.54927 -0.00006 0.00000 -0.00322 -0.00326 2.54601 D88 3.00495 -0.00004 0.00000 -0.00216 -0.00219 3.00276 D89 2.13980 0.00004 0.00000 0.00239 0.00240 2.14220 D90 -1.99580 0.00006 0.00000 0.00038 0.00037 -1.99543 D91 3.09743 0.00002 0.00000 0.00092 0.00092 3.09834 D92 -2.73008 0.00004 0.00000 0.00198 0.00199 -2.72809 D93 2.68795 0.00012 0.00000 0.00653 0.00658 2.69453 D94 -1.44765 0.00014 0.00000 0.00451 0.00455 -1.44309 D95 2.08073 -0.00013 0.00000 -0.00224 -0.00227 2.07846 D96 2.53641 -0.00011 0.00000 -0.00117 -0.00120 2.53522 D97 1.67125 -0.00003 0.00000 0.00337 0.00340 1.67465 D98 -2.46434 -0.00001 0.00000 0.00136 0.00137 -2.46297 D99 -2.01834 -0.00013 0.00000 -0.00175 -0.00179 -2.02013 D100 -0.93579 0.00036 0.00000 0.01228 0.01243 -0.92336 D101 0.40050 0.00017 0.00000 0.00367 0.00369 0.40420 D102 0.05448 0.00003 0.00000 -0.00093 -0.00092 0.05356 D103 -1.62273 0.00010 0.00000 0.00451 0.00452 -1.61821 D104 1.22504 -0.00027 0.00000 -0.01822 -0.01819 1.20685 D105 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D106 -0.34604 -0.00013 0.00000 -0.00460 -0.00461 -0.35065 D107 -2.02325 -0.00007 0.00000 0.00084 0.00083 -2.02241 D108 0.82452 -0.00044 0.00000 -0.02189 -0.02187 0.80265 D109 -1.35358 -0.00014 0.00000 -0.01644 -0.01638 -1.36997 D110 -1.69960 -0.00027 0.00000 -0.02105 -0.02100 -1.72060 D111 2.90637 -0.00021 0.00000 -0.01560 -0.01556 2.89082 D112 -0.52905 -0.00058 0.00000 -0.03834 -0.03826 -0.56731 D113 2.29679 0.00036 0.00000 0.02076 0.02075 2.31753 D114 1.95077 0.00023 0.00000 0.01616 0.01613 1.96690 D115 0.27356 0.00029 0.00000 0.02160 0.02157 0.29513 D116 3.12132 -0.00008 0.00000 -0.00113 -0.00113 3.12019 D117 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D118 -0.40043 -0.00017 0.00000 -0.00372 -0.00374 -0.40417 D119 -2.29660 -0.00037 0.00000 -0.02066 -0.02064 -2.31725 D120 1.35363 0.00014 0.00000 0.01695 0.01689 1.37052 D121 0.34618 0.00013 0.00000 0.00458 0.00459 0.35077 D122 -0.05424 -0.00004 0.00000 0.00085 0.00085 -0.05338 D123 -1.95041 -0.00023 0.00000 -0.01608 -0.01606 -1.96646 D124 1.69983 0.00027 0.00000 0.02152 0.02147 1.72130 D125 -0.82443 0.00044 0.00000 0.02190 0.02188 -0.80255 D126 -1.22484 0.00027 0.00000 0.01817 0.01814 -1.20670 D127 -3.12101 0.00008 0.00000 0.00123 0.00123 -3.11978 D128 0.52922 0.00059 0.00000 0.03884 0.03876 0.56798 D129 2.02332 0.00007 0.00000 -0.00085 -0.00084 2.02248 D130 1.62291 -0.00011 0.00000 -0.00458 -0.00458 1.61833 D131 -0.27326 -0.00030 0.00000 -0.02152 -0.02149 -0.29475 D132 -2.90621 0.00021 0.00000 0.01609 0.01604 -2.89017 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049584 0.001800 NO RMS Displacement 0.008569 0.001200 NO Predicted change in Energy=-1.378251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017330 1.208255 0.245228 2 1 0 -0.873397 1.280643 1.307128 3 1 0 -1.328714 2.125251 -0.221986 4 6 0 -1.413464 0.000139 -0.304710 5 1 0 -1.778217 -0.000023 -1.316681 6 6 0 -1.017335 -1.207793 0.245306 7 1 0 -1.328875 -2.124865 -0.221692 8 1 0 -0.872359 -1.281033 1.307005 9 6 0 1.017313 1.207808 -0.245285 10 1 0 0.872415 1.281035 -1.306998 11 1 0 1.328919 2.124864 0.221699 12 6 0 1.413463 -0.000141 0.304709 13 1 0 1.778216 -0.000003 1.316681 14 6 0 1.017350 -1.208241 -0.245250 15 1 0 1.328670 -2.125249 0.221982 16 1 0 0.873345 -1.280636 -1.307136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074052 0.000000 3 H 1.075235 1.805233 0.000000 4 C 1.385243 2.128235 2.128410 0.000000 5 H 2.116233 3.056660 2.432529 1.075700 0.000000 6 C 2.416048 2.709335 3.380015 1.385112 2.115999 7 H 3.380053 3.760615 4.250115 2.128306 2.432254 8 H 2.710155 2.561676 3.761495 2.128807 3.057007 9 C 2.092935 2.447463 2.519144 2.714898 3.228271 10 H 2.446598 3.143487 2.595173 2.805444 2.943986 11 H 2.519050 2.596355 2.694415 3.508878 4.066454 12 C 2.715237 2.806239 3.509164 2.891869 3.579906 13 H 3.228464 2.944690 4.066598 3.579906 4.425247 14 C 3.196865 3.489891 4.076362 2.715248 3.228459 15 H 4.076335 4.198421 5.032450 3.509127 4.066549 16 H 3.489852 4.055321 4.198414 2.806196 2.944629 6 7 8 9 10 6 C 0.000000 7 H 1.075251 0.000000 8 H 1.074052 1.804820 0.000000 9 C 3.196185 4.075765 3.489240 0.000000 10 H 3.489279 4.198061 4.054804 1.074054 0.000000 11 H 4.075791 5.031963 4.198053 1.075251 1.804815 12 C 2.714910 3.508841 2.805399 1.385124 2.128789 13 H 3.228267 4.066404 2.943922 2.116015 3.056996 14 C 2.092985 2.519032 2.446588 2.416049 2.710131 15 H 2.519129 2.694326 2.595092 3.380022 3.761478 16 H 2.447459 2.596282 3.143440 2.709355 2.561671 11 12 13 14 15 11 H 0.000000 12 C 2.128305 0.000000 13 H 2.432266 1.075701 0.000000 14 C 3.380045 1.385232 2.116220 0.000000 15 H 4.250113 2.128408 2.432514 1.075235 0.000000 16 H 3.760627 2.128249 3.056670 1.074049 1.805241 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 -1.017202 -1.206422 -0.254587 2 1 0 -0.863679 -1.279040 -1.315127 3 1 0 -1.334493 -2.122872 0.209717 4 6 0 -1.416193 0.002387 0.291752 5 1 0 -1.790198 0.003175 1.300339 6 6 0 -1.012882 1.209622 -0.254562 7 1 0 -1.327044 2.127237 0.209603 8 1 0 -0.858057 1.282630 -1.314885 9 6 0 1.012861 -1.209630 0.254540 10 1 0 0.858114 -1.282626 1.314878 11 1 0 1.327089 -2.127231 -0.209610 12 6 0 1.416193 -0.002379 -0.291751 13 1 0 1.790198 -0.003142 -1.300340 14 6 0 1.017222 1.206415 0.254609 15 1 0 1.334450 2.122876 -0.209714 16 1 0 0.863627 1.279039 1.315135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5710625 3.8909311 2.4174165 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1588327021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618523443 A.U. after 10 cycles Convg = 0.6184D-08 -V/T = 2.0019 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 0.004595588 -0.000134344 -0.001309076 2 1 0.000550420 -0.000140475 -0.000329706 3 1 0.000626315 0.000227098 -0.000142198 4 6 -0.001492286 0.000061001 0.000007449 5 1 -0.000124005 0.000005354 -0.000170474 6 6 0.004643594 -0.000117452 -0.001310457 7 1 0.000618750 -0.000210856 -0.000178782 8 1 0.000475066 0.000260586 -0.000316720 9 6 -0.004656374 0.000122331 0.001306064 10 1 -0.000477490 -0.000258023 0.000316982 11 1 -0.000621968 0.000211667 0.000179744 12 6 0.001491891 -0.000078829 -0.000006549 13 1 0.000123711 -0.000004571 0.000169651 14 6 -0.004581136 0.000141206 0.001314618 15 1 -0.000623513 -0.000226642 0.000140427 16 1 -0.000548562 0.000141949 0.000329027 ------------------------------------------------------------------- Cartesian Forces: Max 0.004656374 RMS 0.001445762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001012111 RMS 0.000226170 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 --- -0.02309 0.00599 0.01761 0.01880 0.02050 Eigenvalues --- 0.02447 0.03288 0.03755 0.03777 0.03980 Eigenvalues --- 0.04176 0.04186 0.04440 0.04924 0.04938 Eigenvalues --- 0.04962 0.05164 0.05708 0.05935 0.06160 Eigenvalues --- 0.06699 0.06712 0.06758 0.09539 0.10176 Eigenvalues --- 0.10207 0.10509 0.12579 0.24971 0.25110 Eigenvalues --- 0.25271 0.26418 0.27266 0.27783 0.28272 Eigenvalues --- 0.28458 0.31915 0.32488 0.32737 0.33256 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 0.31293 -0.31286 0.23693 -0.23678 0.23643 R10 R25 R5 R22 R8 1 -0.23628 0.16389 -0.16375 0.16087 -0.16070 RFO step: Lambda0=1.112470482D-09 Lambda=-1.33461920D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.00870559 RMS(Int)= 0.00009976 Iteration 2 RMS(Cart)= 0.00007025 RMS(Int)= 0.00006628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02966 0.00012 0.00000 0.00078 0.00071 2.03037 R2 2.03190 0.00037 0.00000 0.00084 0.00074 2.03264 R3 2.61773 0.00038 0.00000 0.00476 0.00467 2.62240 R4 3.95507 -0.00101 0.00000 -0.09866 -0.09871 3.85637 R5 4.62340 -0.00076 0.00000 -0.06925 -0.06922 4.55418 R6 4.76031 -0.00075 0.00000 -0.07604 -0.07602 4.68430 R7 5.13106 -0.00027 0.00000 -0.06007 -0.06005 5.07101 R8 4.62503 -0.00077 0.00000 -0.06906 -0.06903 4.55600 R9 5.30302 -0.00029 0.00000 -0.04002 -0.03996 5.26306 R10 4.76049 -0.00077 0.00000 -0.07634 -0.07631 4.68418 R11 2.03278 0.00020 0.00000 0.00043 0.00043 2.03321 R12 2.61748 0.00043 0.00000 0.00487 0.00479 2.62227 R13 5.13041 -0.00026 0.00000 -0.05989 -0.05988 5.07053 R14 5.30152 -0.00030 0.00000 -0.04052 -0.04045 5.26107 R15 5.13107 -0.00027 0.00000 -0.06008 -0.06007 5.07101 R16 5.30294 -0.00029 0.00000 -0.03994 -0.03988 5.26306 R17 2.03193 0.00035 0.00000 0.00080 0.00070 2.03263 R18 2.02966 0.00009 0.00000 0.00078 0.00071 2.03037 R19 5.13044 -0.00026 0.00000 -0.05991 -0.05990 5.07053 R20 3.95517 -0.00101 0.00000 -0.09871 -0.09876 3.85641 R21 4.76046 -0.00077 0.00000 -0.07634 -0.07631 4.68416 R22 4.62503 -0.00076 0.00000 -0.06900 -0.06897 4.55605 R23 4.76028 -0.00075 0.00000 -0.07604 -0.07601 4.68427 R24 5.30144 -0.00030 0.00000 -0.04044 -0.04038 5.26106 R25 4.62338 -0.00075 0.00000 -0.06918 -0.06916 4.55422 R26 2.02967 0.00009 0.00000 0.00078 0.00071 2.03037 R27 2.03193 0.00035 0.00000 0.00080 0.00070 2.03263 R28 2.61750 0.00043 0.00000 0.00485 0.00477 2.62227 R29 2.03278 0.00020 0.00000 0.00043 0.00043 2.03321 R30 2.61771 0.00037 0.00000 0.00478 0.00469 2.62240 R31 2.03190 0.00036 0.00000 0.00084 0.00074 2.03264 R32 2.02966 0.00012 0.00000 0.00079 0.00071 2.03037 A1 1.99428 0.00000 0.00000 -0.00555 -0.00574 1.98853 A2 2.08244 -0.00003 0.00000 -0.00534 -0.00551 2.07693 A3 2.11970 0.00015 0.00000 0.01791 0.01799 2.13769 A4 1.43023 -0.00003 0.00000 0.00667 0.00662 1.43685 A5 2.08113 -0.00007 0.00000 -0.00490 -0.00506 2.07606 A6 1.49335 -0.00005 0.00000 0.00333 0.00329 1.49664 A7 1.52613 -0.00013 0.00000 0.00300 0.00296 1.52909 A8 2.27618 0.00007 0.00000 0.01429 0.01434 2.29052 A9 2.18951 0.00034 0.00000 0.01818 0.01829 2.20780 A10 1.44705 0.00014 0.00000 0.00595 0.00594 1.45299 A11 0.74341 0.00022 0.00000 0.01113 0.01122 0.75463 A12 0.84418 0.00017 0.00000 0.01134 0.01142 0.85560 A13 0.83431 0.00022 0.00000 0.01183 0.01192 0.84623 A14 2.06074 0.00006 0.00000 -0.00018 -0.00021 2.06053 A15 2.11899 -0.00020 0.00000 -0.00655 -0.00679 2.11220 A16 1.69454 -0.00014 0.00000 -0.00594 -0.00593 1.68860 A17 1.88265 -0.00013 0.00000 -0.00684 -0.00688 1.87577 A18 2.06055 0.00005 0.00000 -0.00022 -0.00025 2.06031 A19 1.90102 0.00008 0.00000 0.00234 0.00234 1.90336 A20 1.51102 0.00004 0.00000 -0.00122 -0.00121 1.50980 A21 1.90085 0.00008 0.00000 0.00234 0.00234 1.90319 A22 1.51096 0.00004 0.00000 -0.00120 -0.00119 1.50977 A23 1.69429 -0.00013 0.00000 -0.00588 -0.00587 1.68841 A24 1.88285 -0.00014 0.00000 -0.00690 -0.00693 1.87592 A25 0.92220 0.00015 0.00000 0.01162 0.01166 0.93386 A26 1.02536 0.00015 0.00000 0.01099 0.01101 1.03638 A27 1.02578 0.00013 0.00000 0.01088 0.01091 1.03669 A28 0.94810 0.00011 0.00000 0.00813 0.00813 0.95623 A29 2.08113 -0.00007 0.00000 -0.00480 -0.00496 2.07617 A30 2.08357 -0.00009 0.00000 -0.00585 -0.00600 2.07757 A31 1.44731 0.00013 0.00000 0.00588 0.00587 1.45318 A32 2.18985 0.00032 0.00000 0.01812 0.01824 2.20809 A33 1.99355 0.00005 0.00000 -0.00515 -0.00537 1.98818 A34 2.27615 0.00008 0.00000 0.01447 0.01453 2.29068 A35 1.52597 -0.00012 0.00000 0.00318 0.00313 1.52910 A36 1.49367 -0.00007 0.00000 0.00343 0.00339 1.49706 A37 1.42893 0.00000 0.00000 0.00674 0.00668 1.43562 A38 2.11848 0.00017 0.00000 0.01781 0.01790 2.13637 A39 0.83441 0.00021 0.00000 0.01179 0.01189 0.84630 A40 0.84391 0.00018 0.00000 0.01140 0.01148 0.85539 A41 0.74346 0.00022 0.00000 0.01104 0.01114 0.75460 A42 0.74345 0.00022 0.00000 0.01105 0.01114 0.75460 A43 0.84390 0.00018 0.00000 0.01140 0.01149 0.85539 A44 2.11854 0.00018 0.00000 0.01776 0.01784 2.13637 A45 1.49374 -0.00007 0.00000 0.00339 0.00335 1.49709 A46 0.83441 0.00021 0.00000 0.01179 0.01188 0.84629 A47 1.42900 0.00000 0.00000 0.00667 0.00662 1.43561 A48 1.52604 -0.00012 0.00000 0.00315 0.00310 1.52914 A49 2.18987 0.00032 0.00000 0.01811 0.01823 2.20810 A50 2.27623 0.00008 0.00000 0.01443 0.01449 2.29071 A51 1.44732 0.00013 0.00000 0.00587 0.00586 1.45318 A52 1.99354 0.00005 0.00000 -0.00515 -0.00536 1.98817 A53 2.08352 -0.00009 0.00000 -0.00582 -0.00596 2.07756 A54 2.08111 -0.00007 0.00000 -0.00478 -0.00495 2.07616 A55 0.92220 0.00015 0.00000 0.01162 0.01166 0.93386 A56 1.02580 0.00013 0.00000 0.01086 0.01089 1.03669 A57 1.90087 0.00008 0.00000 0.00234 0.00234 1.90321 A58 1.69455 -0.00014 0.00000 -0.00596 -0.00594 1.68861 A59 1.02534 0.00015 0.00000 0.01101 0.01103 1.03637 A60 0.94810 0.00011 0.00000 0.00813 0.00813 0.95623 A61 1.51098 0.00004 0.00000 -0.00120 -0.00119 1.50979 A62 1.88266 -0.00013 0.00000 -0.00684 -0.00688 1.87578 A63 1.69427 -0.00013 0.00000 -0.00587 -0.00586 1.68841 A64 1.90100 0.00008 0.00000 0.00233 0.00233 1.90334 A65 1.88284 -0.00014 0.00000 -0.00690 -0.00693 1.87591 A66 1.51099 0.00004 0.00000 -0.00122 -0.00122 1.50978 A67 2.06056 0.00005 0.00000 -0.00021 -0.00024 2.06032 A68 2.11899 -0.00020 0.00000 -0.00655 -0.00679 2.11220 A69 2.06073 0.00006 0.00000 -0.00019 -0.00022 2.06052 A70 0.83431 0.00021 0.00000 0.01183 0.01192 0.84623 A71 0.84419 0.00016 0.00000 0.01133 0.01142 0.85560 A72 1.44705 0.00014 0.00000 0.00595 0.00594 1.45299 A73 2.27610 0.00007 0.00000 0.01432 0.01438 2.29048 A74 0.74342 0.00022 0.00000 0.01113 0.01122 0.75464 A75 2.18949 0.00034 0.00000 0.01818 0.01830 2.20779 A76 1.52606 -0.00013 0.00000 0.00303 0.00299 1.52905 A77 1.43017 -0.00003 0.00000 0.00673 0.00669 1.43686 A78 1.49328 -0.00005 0.00000 0.00337 0.00333 1.49661 A79 2.11965 0.00015 0.00000 0.01796 0.01805 2.13770 A80 2.08114 -0.00007 0.00000 -0.00491 -0.00507 2.07607 A81 2.08248 -0.00003 0.00000 -0.00537 -0.00554 2.07694 A82 1.99430 0.00000 0.00000 -0.00556 -0.00575 1.98854 D1 2.89010 -0.00008 0.00000 -0.01289 -0.01285 2.87725 D2 -0.56805 -0.00041 0.00000 -0.03779 -0.03769 -0.60574 D3 -1.37061 -0.00005 0.00000 -0.01404 -0.01399 -1.38461 D4 -1.72139 -0.00009 0.00000 -0.01828 -0.01824 -1.73964 D5 0.29484 0.00013 0.00000 0.02040 0.02039 0.31523 D6 3.11987 -0.00020 0.00000 -0.00450 -0.00445 3.11542 D7 2.31731 0.00015 0.00000 0.01926 0.01925 2.33656 D8 1.96653 0.00012 0.00000 0.01502 0.01500 1.98153 D9 -1.61834 0.00010 0.00000 0.00520 0.00520 -1.61314 D10 1.20669 -0.00022 0.00000 -0.01970 -0.01964 1.18705 D11 0.40412 0.00013 0.00000 0.00406 0.00406 0.40819 D12 0.05334 0.00009 0.00000 -0.00018 -0.00019 0.05315 D13 -2.02248 -0.00003 0.00000 0.00115 0.00114 -2.02133 D14 0.80255 -0.00035 0.00000 -0.02375 -0.02370 0.77885 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D16 -0.35079 -0.00004 0.00000 -0.00424 -0.00425 -0.35504 D17 -2.54574 -0.00001 0.00000 0.00156 0.00158 -2.54416 D18 -3.00240 -0.00002 0.00000 0.00026 0.00027 -3.00213 D19 1.99543 -0.00008 0.00000 -0.00227 -0.00228 1.99315 D20 -2.14192 -0.00006 0.00000 -0.00452 -0.00457 -2.14648 D21 -0.40381 0.00005 0.00000 0.00607 0.00614 -0.39766 D22 -0.86046 0.00004 0.00000 0.00477 0.00483 -0.85563 D23 -2.14582 -0.00002 0.00000 0.00225 0.00228 -2.14354 D24 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D25 -2.07854 0.00011 0.00000 0.00362 0.00365 -2.07489 D26 -2.53520 0.00010 0.00000 0.00232 0.00234 -2.53285 D27 2.46263 0.00004 0.00000 -0.00020 -0.00021 2.46242 D28 -1.67471 0.00006 0.00000 -0.00246 -0.00250 -1.67721 D29 -3.09826 -0.00001 0.00000 -0.00073 -0.00076 -3.09901 D30 2.72827 -0.00003 0.00000 -0.00203 -0.00206 2.72621 D31 1.44292 -0.00009 0.00000 -0.00455 -0.00462 1.43830 D32 -2.69443 -0.00006 0.00000 -0.00681 -0.00690 -2.70133 D33 -2.02013 -0.00012 0.00000 -0.00329 -0.00332 -2.02345 D34 -3.12010 0.00020 0.00000 0.00431 0.00426 -3.11584 D35 0.56723 0.00041 0.00000 0.03757 0.03747 0.60470 D36 -0.80264 0.00036 0.00000 0.02378 0.02372 -0.77892 D37 -1.20687 0.00024 0.00000 0.01984 0.01977 -1.18710 D38 -0.29504 -0.00012 0.00000 -0.02059 -0.02057 -0.31561 D39 -2.89089 0.00008 0.00000 0.01268 0.01264 -2.87825 D40 2.02242 0.00003 0.00000 -0.00112 -0.00111 2.02131 D41 1.61820 -0.00009 0.00000 -0.00506 -0.00506 1.61314 D42 -2.31747 -0.00015 0.00000 -0.01947 -0.01946 -2.33693 D43 1.36987 0.00005 0.00000 0.01380 0.01375 1.38362 D44 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D45 -0.40424 -0.00012 0.00000 -0.00394 -0.00394 -0.40818 D46 -1.96683 -0.00011 0.00000 -0.01512 -0.01511 -1.98194 D47 1.72050 0.00009 0.00000 0.01814 0.01810 1.73861 D48 0.35063 0.00004 0.00000 0.00435 0.00436 0.35498 D49 -0.05360 -0.00008 0.00000 0.00041 0.00041 -0.05319 D50 2.46298 0.00003 0.00000 -0.00044 -0.00044 2.46254 D51 1.44311 -0.00009 0.00000 -0.00465 -0.00472 1.43839 D52 1.99546 -0.00008 0.00000 -0.00243 -0.00244 1.99302 D53 -2.14554 -0.00002 0.00000 0.00225 0.00228 -2.14326 D54 -1.67464 0.00006 0.00000 -0.00269 -0.00273 -1.67737 D55 -2.69451 -0.00007 0.00000 -0.00691 -0.00700 -2.70151 D56 -2.14216 -0.00006 0.00000 -0.00469 -0.00473 -2.14689 D57 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D58 -2.07849 0.00011 0.00000 0.00340 0.00343 -2.07506 D59 -3.09836 -0.00001 0.00000 -0.00082 -0.00084 -3.09921 D60 -2.54601 0.00000 0.00000 0.00140 0.00143 -2.54458 D61 -0.40383 0.00006 0.00000 0.00609 0.00615 -0.39767 D62 -2.53524 0.00010 0.00000 0.00220 0.00222 -2.53302 D63 2.72807 -0.00002 0.00000 -0.00202 -0.00205 2.72602 D64 -3.00276 -0.00001 0.00000 0.00020 0.00022 -3.00254 D65 -0.86058 0.00005 0.00000 0.00488 0.00494 -0.85564 D66 -0.92334 0.00025 0.00000 0.01290 0.01301 -0.91032 D67 2.69444 0.00006 0.00000 0.00680 0.00689 2.70134 D68 1.67472 -0.00006 0.00000 0.00245 0.00249 1.67721 D69 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D70 2.14195 0.00006 0.00000 0.00452 0.00456 2.14651 D71 -1.44291 0.00009 0.00000 0.00456 0.00462 -1.43828 D72 -2.46263 -0.00004 0.00000 0.00021 0.00022 -2.46241 D73 2.14586 0.00002 0.00000 -0.00224 -0.00227 2.14358 D74 -1.99540 0.00008 0.00000 0.00228 0.00229 -1.99311 D75 3.09823 0.00002 0.00000 0.00072 0.00075 3.09898 D76 2.07851 -0.00011 0.00000 -0.00362 -0.00365 2.07486 D77 0.40381 -0.00005 0.00000 -0.00608 -0.00615 0.39766 D78 2.54573 0.00001 0.00000 -0.00156 -0.00158 2.54415 D79 -2.72829 0.00003 0.00000 0.00202 0.00206 -2.72623 D80 2.53517 -0.00010 0.00000 -0.00232 -0.00235 2.53283 D81 0.86047 -0.00004 0.00000 -0.00478 -0.00484 0.85563 D82 3.00240 0.00002 0.00000 -0.00026 -0.00028 3.00212 D83 0.40383 -0.00006 0.00000 -0.00609 -0.00616 0.39768 D84 0.86059 -0.00005 0.00000 -0.00489 -0.00495 0.85564 D85 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D86 2.14558 0.00002 0.00000 -0.00224 -0.00227 2.14331 D87 2.54601 0.00000 0.00000 -0.00141 -0.00143 2.54457 D88 3.00276 0.00001 0.00000 -0.00021 -0.00023 3.00254 D89 2.14220 0.00006 0.00000 0.00468 0.00472 2.14691 D90 -1.99543 0.00008 0.00000 0.00244 0.00245 -1.99298 D91 3.09834 0.00001 0.00000 0.00081 0.00084 3.09918 D92 -2.72809 0.00002 0.00000 0.00201 0.00204 -2.72604 D93 2.69453 0.00007 0.00000 0.00689 0.00699 2.70152 D94 -1.44309 0.00009 0.00000 0.00466 0.00472 -1.43837 D95 2.07846 -0.00011 0.00000 -0.00340 -0.00343 2.07503 D96 2.53522 -0.00010 0.00000 -0.00220 -0.00222 2.53299 D97 1.67465 -0.00006 0.00000 0.00269 0.00272 1.67737 D98 -2.46297 -0.00003 0.00000 0.00045 0.00045 -2.46252 D99 -2.02013 -0.00013 0.00000 -0.00331 -0.00334 -2.02346 D100 -0.92336 0.00025 0.00000 0.01294 0.01305 -0.91031 D101 0.40420 0.00012 0.00000 0.00394 0.00394 0.40814 D102 0.05356 0.00008 0.00000 -0.00041 -0.00041 0.05315 D103 -1.61821 0.00009 0.00000 0.00505 0.00505 -1.61315 D104 1.20685 -0.00024 0.00000 -0.01984 -0.01978 1.18707 D105 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D106 -0.35065 -0.00004 0.00000 -0.00435 -0.00436 -0.35500 D107 -2.02241 -0.00003 0.00000 0.00112 0.00111 -2.02130 D108 0.80265 -0.00035 0.00000 -0.02378 -0.02372 0.77892 D109 -1.36997 -0.00005 0.00000 -0.01373 -0.01368 -1.38365 D110 -1.72060 -0.00009 0.00000 -0.01808 -0.01804 -1.73864 D111 2.89082 -0.00008 0.00000 -0.01262 -0.01257 2.87825 D112 -0.56731 -0.00040 0.00000 -0.03751 -0.03740 -0.60471 D113 2.31753 0.00015 0.00000 0.01943 0.01942 2.33695 D114 1.96690 0.00011 0.00000 0.01508 0.01506 1.98196 D115 0.29513 0.00012 0.00000 0.02054 0.02053 0.31566 D116 3.12019 -0.00020 0.00000 -0.00435 -0.00430 3.11589 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -0.40417 -0.00013 0.00000 -0.00405 -0.00406 -0.40823 D119 -2.31725 -0.00015 0.00000 -0.01930 -0.01929 -2.33653 D120 1.37052 0.00005 0.00000 0.01411 0.01406 1.38458 D121 0.35077 0.00004 0.00000 0.00424 0.00425 0.35502 D122 -0.05338 -0.00009 0.00000 0.00018 0.00019 -0.05320 D123 -1.96646 -0.00012 0.00000 -0.01506 -0.01504 -1.98150 D124 1.72130 0.00009 0.00000 0.01834 0.01831 1.73961 D125 -0.80255 0.00035 0.00000 0.02375 0.02369 -0.77885 D126 -1.20670 0.00023 0.00000 0.01969 0.01963 -1.18707 D127 -3.11978 0.00020 0.00000 0.00445 0.00440 -3.11538 D128 0.56798 0.00041 0.00000 0.03785 0.03775 0.60574 D129 2.02248 0.00003 0.00000 -0.00115 -0.00115 2.02134 D130 1.61833 -0.00010 0.00000 -0.00521 -0.00521 1.61312 D131 -0.29475 -0.00013 0.00000 -0.02045 -0.02044 -0.31519 D132 -2.89017 0.00008 0.00000 0.01295 0.01291 -2.87726 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048254 0.001800 NO RMS Displacement 0.008706 0.001200 NO Predicted change in Energy=-7.047433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991810 1.208053 0.239683 2 1 0 -0.859225 1.281155 1.303389 3 1 0 -1.311179 2.124422 -0.224257 4 6 0 -1.403380 0.000125 -0.305548 5 1 0 -1.768961 0.000003 -1.317462 6 6 0 -0.991813 -1.207739 0.239643 7 1 0 -1.311435 -2.124169 -0.223995 8 1 0 -0.858105 -1.281236 1.303183 9 6 0 0.991806 1.207747 -0.239624 10 1 0 0.858113 1.281249 -1.303164 11 1 0 1.311460 2.124168 0.224012 12 6 0 1.403380 -0.000125 0.305548 13 1 0 1.768959 -0.000038 1.317463 14 6 0 0.991815 -1.208045 -0.239703 15 1 0 1.311153 -2.124421 0.224242 16 1 0 0.859222 -1.281140 -1.303409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074427 0.000000 3 H 1.075624 1.802515 0.000000 4 C 1.387717 2.127397 2.127850 0.000000 5 H 2.118502 3.055786 2.432657 1.075927 0.000000 6 C 2.415792 2.709931 3.379422 1.387644 2.118296 7 H 3.379477 3.759472 4.248591 2.127847 2.432510 8 H 2.710253 2.562391 3.759901 2.127728 3.055979 9 C 2.040703 2.410932 2.478764 2.683210 3.200346 10 H 2.409969 3.121436 2.565309 2.784038 2.922895 11 H 2.478824 2.566632 2.660674 3.487457 4.046877 12 C 2.683462 2.785094 3.487582 2.872515 3.563412 13 H 3.200459 2.923868 4.046910 3.563411 4.411316 14 C 3.162612 3.464621 4.050846 2.683462 3.200441 15 H 4.050835 4.180078 5.013028 3.487559 4.046867 16 H 3.464612 4.039036 4.180079 2.785092 2.923845 6 7 8 9 10 6 C 0.000000 7 H 1.075623 0.000000 8 H 1.074428 1.802309 0.000000 9 C 3.162122 4.050535 3.463735 0.000000 10 H 3.463747 4.179524 4.037917 1.074427 0.000000 11 H 4.050545 5.012850 4.179522 1.075623 1.802305 12 C 2.683211 3.487434 2.784032 1.387646 2.127719 13 H 3.200328 4.046833 2.922865 2.118308 3.055981 14 C 2.040723 2.478808 2.409991 2.415793 2.710242 15 H 2.478749 2.660617 2.565298 3.379424 3.759894 16 H 2.410960 2.566629 3.121463 2.709941 2.562390 11 12 13 14 15 11 H 0.000000 12 C 2.127844 0.000000 13 H 2.432528 1.075927 0.000000 14 C 3.379475 1.387716 2.118490 0.000000 15 H 4.248590 2.127851 2.432637 1.075624 0.000000 16 H 3.759476 2.127405 3.055784 1.074427 1.802521 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 -0.990485 -1.205914 -0.255409 2 1 0 -0.841161 -1.279351 -1.316871 3 1 0 -1.319172 -2.121568 0.203404 4 6 0 -1.408058 0.002927 0.283195 5 1 0 -1.789681 0.003886 1.289168 6 6 0 -0.985261 1.209872 -0.255398 7 1 0 -1.310231 2.127014 0.203090 8 1 0 -0.834501 1.283032 -1.316677 9 6 0 0.985255 -1.209877 0.255377 10 1 0 0.834510 -1.283041 1.316658 11 1 0 1.310258 -2.127009 -0.203106 12 6 0 1.408058 -0.002922 -0.283195 13 1 0 1.789680 -0.003847 -1.289169 14 6 0 0.990490 1.205910 0.255430 15 1 0 1.319147 2.121572 -0.203390 16 1 0 0.841158 1.279340 1.316892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5782439 4.0032467 2.4588055 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3578958627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619203047 A.U. after 10 cycles Convg = 0.3922D-08 -V/T = 2.0017 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 0.001281563 -0.000393196 -0.000213585 2 1 0.000364428 -0.000043697 -0.000268208 3 1 0.000589243 0.000275923 -0.000189489 4 6 -0.001858525 0.000018757 -0.000493055 5 1 -0.000200658 0.000010427 0.000026825 6 6 0.001348706 0.000261970 -0.000201211 7 1 0.000587516 -0.000268691 -0.000217013 8 1 0.000281676 0.000105849 -0.000258328 9 6 -0.001351621 -0.000259076 0.000197857 10 1 -0.000280932 -0.000105214 0.000257058 11 1 -0.000589686 0.000269225 0.000217905 12 6 0.001858037 -0.000029588 0.000493251 13 1 0.000200580 -0.000007996 -0.000027088 14 6 -0.001277258 0.000396973 0.000217477 15 1 -0.000587347 -0.000275568 0.000188242 16 1 -0.000365722 0.000043903 0.000269361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858525 RMS 0.000605398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370962 RMS 0.000122880 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02295 0.00670 0.01746 0.01888 0.02042 Eigenvalues --- 0.02406 0.03251 0.03720 0.03735 0.04005 Eigenvalues --- 0.04165 0.04190 0.04434 0.04887 0.04948 Eigenvalues --- 0.04975 0.05183 0.05761 0.05968 0.06130 Eigenvalues --- 0.06778 0.06786 0.06797 0.09591 0.10198 Eigenvalues --- 0.10303 0.10554 0.12732 0.24796 0.24938 Eigenvalues --- 0.25072 0.26264 0.27028 0.27572 0.28035 Eigenvalues --- 0.28280 0.31763 0.32365 0.32540 0.33117 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 0.31364 -0.31357 0.23657 -0.23642 0.23607 R10 R25 R5 R22 R8 1 -0.23591 0.16384 -0.16369 0.16083 -0.16067 RFO step: Lambda0=8.438049738D-11 Lambda=-1.63631520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396141 RMS(Int)= 0.00002315 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00001603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03037 -0.00001 0.00000 0.00000 -0.00001 2.03036 R2 2.03264 0.00023 0.00000 0.00042 0.00040 2.03303 R3 2.62240 0.00017 0.00000 0.00272 0.00272 2.62513 R4 3.85637 -0.00027 0.00000 -0.04107 -0.04108 3.81529 R5 4.55418 -0.00035 0.00000 -0.03227 -0.03227 4.52191 R6 4.68430 -0.00029 0.00000 -0.03418 -0.03418 4.65012 R7 5.07101 0.00016 0.00000 -0.02119 -0.02119 5.04982 R8 4.55600 -0.00037 0.00000 -0.03267 -0.03267 4.52333 R9 5.26306 -0.00004 0.00000 -0.01725 -0.01723 5.24583 R10 4.68418 -0.00031 0.00000 -0.03440 -0.03439 4.64979 R11 2.03321 0.00004 0.00000 0.00012 0.00012 2.03332 R12 2.62227 0.00019 0.00000 0.00281 0.00281 2.62507 R13 5.07053 0.00017 0.00000 -0.02094 -0.02094 5.04959 R14 5.26107 -0.00004 0.00000 -0.01699 -0.01697 5.24410 R15 5.07101 0.00016 0.00000 -0.02119 -0.02119 5.04982 R16 5.26306 -0.00005 0.00000 -0.01724 -0.01722 5.24584 R17 2.03263 0.00022 0.00000 0.00040 0.00037 2.03301 R18 2.03037 -0.00003 0.00000 0.00001 -0.00001 2.03037 R19 5.07053 0.00017 0.00000 -0.02095 -0.02095 5.04958 R20 3.85641 -0.00027 0.00000 -0.04109 -0.04110 3.81531 R21 4.68416 -0.00031 0.00000 -0.03438 -0.03438 4.64978 R22 4.55605 -0.00037 0.00000 -0.03266 -0.03266 4.52339 R23 4.68427 -0.00029 0.00000 -0.03416 -0.03416 4.65011 R24 5.26106 -0.00005 0.00000 -0.01697 -0.01695 5.24410 R25 4.55422 -0.00035 0.00000 -0.03227 -0.03226 4.52196 R26 2.03037 -0.00003 0.00000 0.00001 -0.00001 2.03036 R27 2.03263 0.00022 0.00000 0.00040 0.00038 2.03301 R28 2.62227 0.00020 0.00000 0.00281 0.00280 2.62508 R29 2.03321 0.00004 0.00000 0.00012 0.00012 2.03332 R30 2.62240 0.00016 0.00000 0.00273 0.00272 2.62513 R31 2.03264 0.00023 0.00000 0.00042 0.00039 2.03303 R32 2.03037 -0.00001 0.00000 0.00000 -0.00001 2.03036 A1 1.98853 0.00001 0.00000 -0.00224 -0.00226 1.98627 A2 2.07693 0.00008 0.00000 -0.00225 -0.00227 2.07466 A3 2.13769 -0.00004 0.00000 0.00577 0.00579 2.14348 A4 1.43685 -0.00012 0.00000 0.00091 0.00090 1.43774 A5 2.07606 -0.00007 0.00000 -0.00139 -0.00142 2.07464 A6 1.49664 -0.00011 0.00000 0.00015 0.00014 1.49678 A7 1.52909 -0.00017 0.00000 -0.00138 -0.00139 1.52770 A8 2.29052 -0.00011 0.00000 0.00391 0.00391 2.29442 A9 2.20780 0.00024 0.00000 0.00987 0.00990 2.21770 A10 1.45299 0.00020 0.00000 0.00451 0.00452 1.45750 A11 0.75463 0.00010 0.00000 0.00530 0.00532 0.75996 A12 0.85560 0.00005 0.00000 0.00467 0.00469 0.86029 A13 0.84623 0.00007 0.00000 0.00518 0.00519 0.85142 A14 2.06053 0.00009 0.00000 0.00030 0.00029 2.06082 A15 2.11220 -0.00025 0.00000 -0.00457 -0.00463 2.10757 A16 1.68860 -0.00020 0.00000 -0.00451 -0.00452 1.68409 A17 1.87577 -0.00016 0.00000 -0.00479 -0.00480 1.87097 A18 2.06031 0.00009 0.00000 0.00039 0.00039 2.06069 A19 1.90336 0.00008 0.00000 0.00182 0.00182 1.90518 A20 1.50980 0.00009 0.00000 0.00047 0.00047 1.51028 A21 1.90319 0.00009 0.00000 0.00189 0.00190 1.90509 A22 1.50977 0.00009 0.00000 0.00052 0.00052 1.51029 A23 1.68841 -0.00019 0.00000 -0.00441 -0.00442 1.68400 A24 1.87592 -0.00017 0.00000 -0.00486 -0.00487 1.87105 A25 0.93386 -0.00004 0.00000 0.00395 0.00395 0.93781 A26 1.03638 -0.00001 0.00000 0.00394 0.00394 1.04032 A27 1.03669 -0.00003 0.00000 0.00379 0.00378 1.04047 A28 0.95623 0.00000 0.00000 0.00291 0.00291 0.95914 A29 2.07617 -0.00007 0.00000 -0.00135 -0.00138 2.07479 A30 2.07757 0.00003 0.00000 -0.00271 -0.00273 2.07484 A31 1.45318 0.00019 0.00000 0.00441 0.00442 1.45760 A32 2.20809 0.00023 0.00000 0.00976 0.00979 2.21788 A33 1.98818 0.00005 0.00000 -0.00195 -0.00197 1.98621 A34 2.29068 -0.00011 0.00000 0.00400 0.00400 2.29468 A35 1.52910 -0.00016 0.00000 -0.00125 -0.00126 1.52784 A36 1.49706 -0.00013 0.00000 0.00013 0.00012 1.49718 A37 1.43562 -0.00009 0.00000 0.00126 0.00125 1.43686 A38 2.13637 -0.00001 0.00000 0.00606 0.00608 2.14245 A39 0.84630 0.00006 0.00000 0.00514 0.00515 0.85145 A40 0.85539 0.00006 0.00000 0.00477 0.00478 0.86017 A41 0.75460 0.00010 0.00000 0.00527 0.00529 0.75989 A42 0.75460 0.00010 0.00000 0.00527 0.00530 0.75989 A43 0.85539 0.00006 0.00000 0.00477 0.00478 0.86018 A44 2.13637 -0.00001 0.00000 0.00605 0.00607 2.14244 A45 1.49709 -0.00013 0.00000 0.00011 0.00010 1.49718 A46 0.84629 0.00006 0.00000 0.00514 0.00516 0.85145 A47 1.43561 -0.00009 0.00000 0.00124 0.00123 1.43684 A48 1.52914 -0.00017 0.00000 -0.00127 -0.00128 1.52786 A49 2.20810 0.00023 0.00000 0.00975 0.00979 2.21789 A50 2.29071 -0.00011 0.00000 0.00398 0.00398 2.29470 A51 1.45318 0.00019 0.00000 0.00441 0.00442 1.45760 A52 1.98817 0.00005 0.00000 -0.00194 -0.00196 1.98621 A53 2.07756 0.00003 0.00000 -0.00270 -0.00272 2.07484 A54 2.07616 -0.00006 0.00000 -0.00135 -0.00138 2.07478 A55 0.93386 -0.00004 0.00000 0.00395 0.00395 0.93781 A56 1.03669 -0.00003 0.00000 0.00378 0.00378 1.04047 A57 1.90321 0.00009 0.00000 0.00189 0.00189 1.90510 A58 1.68861 -0.00020 0.00000 -0.00451 -0.00452 1.68409 A59 1.03637 -0.00001 0.00000 0.00395 0.00395 1.04032 A60 0.95623 0.00000 0.00000 0.00291 0.00291 0.95914 A61 1.50979 0.00009 0.00000 0.00051 0.00051 1.51031 A62 1.87578 -0.00016 0.00000 -0.00479 -0.00480 1.87098 A63 1.68841 -0.00019 0.00000 -0.00441 -0.00441 1.68400 A64 1.90334 0.00008 0.00000 0.00183 0.00183 1.90516 A65 1.87591 -0.00017 0.00000 -0.00486 -0.00487 1.87104 A66 1.50978 0.00009 0.00000 0.00048 0.00048 1.51026 A67 2.06032 0.00009 0.00000 0.00039 0.00038 2.06070 A68 2.11220 -0.00025 0.00000 -0.00457 -0.00463 2.10757 A69 2.06052 0.00009 0.00000 0.00031 0.00030 2.06081 A70 0.84623 0.00007 0.00000 0.00517 0.00519 0.85142 A71 0.85560 0.00005 0.00000 0.00467 0.00468 0.86029 A72 1.45299 0.00020 0.00000 0.00451 0.00452 1.45751 A73 2.29048 -0.00011 0.00000 0.00393 0.00393 2.29441 A74 0.75464 0.00010 0.00000 0.00529 0.00532 0.75995 A75 2.20779 0.00024 0.00000 0.00987 0.00990 2.21769 A76 1.52905 -0.00017 0.00000 -0.00136 -0.00137 1.52767 A77 1.43686 -0.00012 0.00000 0.00093 0.00091 1.43777 A78 1.49661 -0.00011 0.00000 0.00018 0.00016 1.49677 A79 2.13770 -0.00004 0.00000 0.00578 0.00580 2.14350 A80 2.07607 -0.00007 0.00000 -0.00139 -0.00142 2.07464 A81 2.07694 0.00008 0.00000 -0.00226 -0.00228 2.07466 A82 1.98854 0.00001 0.00000 -0.00225 -0.00227 1.98627 D1 2.87725 0.00001 0.00000 -0.00399 -0.00399 2.87327 D2 -0.60574 -0.00020 0.00000 -0.01665 -0.01661 -0.62236 D3 -1.38461 0.00002 0.00000 -0.00454 -0.00453 -1.38914 D4 -1.73964 0.00005 0.00000 -0.00597 -0.00597 -1.74561 D5 0.31523 -0.00004 0.00000 0.00767 0.00768 0.32291 D6 3.11542 -0.00024 0.00000 -0.00498 -0.00495 3.11047 D7 2.33656 -0.00003 0.00000 0.00713 0.00713 2.34369 D8 1.98153 0.00001 0.00000 0.00569 0.00569 1.98721 D9 -1.61314 0.00008 0.00000 0.00259 0.00259 -1.61055 D10 1.18705 -0.00012 0.00000 -0.01006 -0.01003 1.17702 D11 0.40819 0.00009 0.00000 0.00205 0.00205 0.41023 D12 0.05315 0.00013 0.00000 0.00061 0.00061 0.05376 D13 -2.02133 -0.00001 0.00000 0.00055 0.00055 -2.02079 D14 0.77885 -0.00021 0.00000 -0.01211 -0.01208 0.76678 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D16 -0.35504 0.00004 0.00000 -0.00144 -0.00144 -0.35648 D17 -2.54416 -0.00005 0.00000 -0.00105 -0.00105 -2.54521 D18 -3.00213 -0.00005 0.00000 -0.00166 -0.00166 -3.00379 D19 1.99315 -0.00009 0.00000 -0.00292 -0.00293 1.99022 D20 -2.14648 -0.00005 0.00000 -0.00410 -0.00411 -2.15060 D21 -0.39766 0.00000 0.00000 0.00304 0.00306 -0.39460 D22 -0.85563 0.00000 0.00000 0.00244 0.00245 -0.85318 D23 -2.14354 -0.00004 0.00000 0.00117 0.00118 -2.14236 D24 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D25 -2.07489 0.00008 0.00000 0.00234 0.00234 -2.07254 D26 -2.53285 0.00008 0.00000 0.00173 0.00174 -2.53112 D27 2.46242 0.00004 0.00000 0.00047 0.00047 2.46289 D28 -1.67721 0.00008 0.00000 -0.00070 -0.00072 -1.67793 D29 -3.09901 -0.00001 0.00000 -0.00033 -0.00034 -3.09935 D30 2.72621 -0.00001 0.00000 -0.00093 -0.00095 2.72526 D31 1.43830 -0.00005 0.00000 -0.00220 -0.00222 1.43608 D32 -2.70133 -0.00001 0.00000 -0.00337 -0.00341 -2.70474 D33 -2.02345 -0.00011 0.00000 -0.00261 -0.00261 -2.02606 D34 -3.11584 0.00025 0.00000 0.00495 0.00492 -3.11093 D35 0.60470 0.00020 0.00000 0.01677 0.01673 0.62143 D36 -0.77892 0.00022 0.00000 0.01214 0.01211 -0.76681 D37 -1.18710 0.00013 0.00000 0.01017 0.01014 -1.17696 D38 -0.31561 0.00004 0.00000 -0.00772 -0.00773 -0.32334 D39 -2.87825 0.00000 0.00000 0.00409 0.00409 -2.87417 D40 2.02131 0.00001 0.00000 -0.00053 -0.00053 2.02078 D41 1.61314 -0.00007 0.00000 -0.00250 -0.00251 1.61063 D42 -2.33693 0.00003 0.00000 -0.00719 -0.00720 -2.34413 D43 1.38362 -0.00001 0.00000 0.00462 0.00462 1.38823 D44 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D45 -0.40818 -0.00009 0.00000 -0.00198 -0.00197 -0.41015 D46 -1.98194 0.00000 0.00000 -0.00568 -0.00568 -1.98762 D47 1.73861 -0.00004 0.00000 0.00613 0.00613 1.74474 D48 0.35498 -0.00003 0.00000 0.00151 0.00152 0.35650 D49 -0.05319 -0.00012 0.00000 -0.00046 -0.00046 -0.05365 D50 2.46254 0.00003 0.00000 0.00025 0.00025 2.46279 D51 1.43839 -0.00005 0.00000 -0.00235 -0.00237 1.43602 D52 1.99302 -0.00009 0.00000 -0.00305 -0.00306 1.98996 D53 -2.14326 -0.00004 0.00000 0.00105 0.00106 -2.14221 D54 -1.67737 0.00007 0.00000 -0.00080 -0.00081 -1.67818 D55 -2.70151 -0.00001 0.00000 -0.00339 -0.00343 -2.70494 D56 -2.14689 -0.00005 0.00000 -0.00410 -0.00412 -2.15100 D57 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D58 -2.07506 0.00008 0.00000 0.00226 0.00226 -2.07280 D59 -3.09921 -0.00001 0.00000 -0.00034 -0.00036 -3.09956 D60 -2.54458 -0.00004 0.00000 -0.00105 -0.00104 -2.54562 D61 -0.39767 0.00000 0.00000 0.00305 0.00307 -0.39461 D62 -2.53302 0.00008 0.00000 0.00171 0.00171 -2.53131 D63 2.72602 0.00000 0.00000 -0.00089 -0.00091 2.72511 D64 -3.00254 -0.00004 0.00000 -0.00160 -0.00160 -3.00414 D65 -0.85564 0.00001 0.00000 0.00250 0.00251 -0.85312 D66 -0.91032 0.00013 0.00000 0.00590 0.00591 -0.90441 D67 2.70134 0.00001 0.00000 0.00336 0.00340 2.70474 D68 1.67721 -0.00008 0.00000 0.00070 0.00071 1.67793 D69 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D70 2.14651 0.00005 0.00000 0.00410 0.00412 2.15062 D71 -1.43828 0.00005 0.00000 0.00219 0.00221 -1.43607 D72 -2.46241 -0.00004 0.00000 -0.00048 -0.00047 -2.46288 D73 2.14358 0.00004 0.00000 -0.00118 -0.00119 2.14239 D74 -1.99311 0.00008 0.00000 0.00292 0.00293 -1.99018 D75 3.09898 0.00001 0.00000 0.00033 0.00034 3.09933 D76 2.07486 -0.00008 0.00000 -0.00234 -0.00234 2.07252 D77 0.39766 0.00000 0.00000 -0.00304 -0.00306 0.39460 D78 2.54415 0.00005 0.00000 0.00106 0.00106 2.54521 D79 -2.72623 0.00001 0.00000 0.00093 0.00095 -2.72529 D80 2.53283 -0.00008 0.00000 -0.00173 -0.00174 2.53109 D81 0.85563 0.00000 0.00000 -0.00244 -0.00245 0.85318 D82 3.00212 0.00005 0.00000 0.00166 0.00166 3.00379 D83 0.39768 0.00000 0.00000 -0.00305 -0.00307 0.39461 D84 0.85564 -0.00001 0.00000 -0.00250 -0.00252 0.85312 D85 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D86 2.14331 0.00004 0.00000 -0.00106 -0.00107 2.14224 D87 2.54457 0.00004 0.00000 0.00105 0.00105 2.54562 D88 3.00254 0.00004 0.00000 0.00160 0.00160 3.00414 D89 2.14691 0.00005 0.00000 0.00410 0.00412 2.15103 D90 -1.99298 0.00009 0.00000 0.00305 0.00305 -1.98993 D91 3.09918 0.00001 0.00000 0.00034 0.00036 3.09953 D92 -2.72604 0.00000 0.00000 0.00089 0.00091 -2.72514 D93 2.70152 0.00001 0.00000 0.00339 0.00342 2.70494 D94 -1.43837 0.00005 0.00000 0.00233 0.00236 -1.43602 D95 2.07503 -0.00008 0.00000 -0.00225 -0.00226 2.07277 D96 2.53299 -0.00008 0.00000 -0.00171 -0.00171 2.53129 D97 1.67737 -0.00007 0.00000 0.00079 0.00080 1.67818 D98 -2.46252 -0.00003 0.00000 -0.00026 -0.00026 -2.46278 D99 -2.02346 -0.00011 0.00000 -0.00261 -0.00262 -2.02608 D100 -0.91031 0.00013 0.00000 0.00591 0.00592 -0.90439 D101 0.40814 0.00009 0.00000 0.00198 0.00198 0.41012 D102 0.05315 0.00012 0.00000 0.00047 0.00046 0.05361 D103 -1.61315 0.00007 0.00000 0.00250 0.00250 -1.61065 D104 1.18707 -0.00013 0.00000 -0.01017 -0.01014 1.17693 D105 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D106 -0.35500 0.00003 0.00000 -0.00151 -0.00151 -0.35651 D107 -2.02130 -0.00001 0.00000 0.00053 0.00053 -2.02077 D108 0.77892 -0.00022 0.00000 -0.01214 -0.01211 0.76681 D109 -1.38365 0.00001 0.00000 -0.00460 -0.00460 -1.38825 D110 -1.73864 0.00004 0.00000 -0.00612 -0.00611 -1.74475 D111 2.87825 0.00000 0.00000 -0.00408 -0.00407 2.87417 D112 -0.60471 -0.00020 0.00000 -0.01675 -0.01672 -0.62143 D113 2.33695 -0.00003 0.00000 0.00717 0.00717 2.34413 D114 1.98196 0.00000 0.00000 0.00566 0.00566 1.98762 D115 0.31566 -0.00004 0.00000 0.00769 0.00770 0.32336 D116 3.11589 -0.00025 0.00000 -0.00497 -0.00494 3.11094 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -0.40823 -0.00009 0.00000 -0.00205 -0.00204 -0.41027 D119 -2.33653 0.00003 0.00000 -0.00715 -0.00715 -2.34368 D120 1.38458 -0.00002 0.00000 0.00455 0.00455 1.38913 D121 0.35502 -0.00004 0.00000 0.00144 0.00144 0.35646 D122 -0.05320 -0.00013 0.00000 -0.00061 -0.00060 -0.05380 D123 -1.98150 -0.00001 0.00000 -0.00571 -0.00571 -1.98721 D124 1.73961 -0.00005 0.00000 0.00599 0.00599 1.74560 D125 -0.77885 0.00021 0.00000 0.01211 0.01208 -0.76678 D126 -1.18707 0.00012 0.00000 0.01006 0.01003 -1.17704 D127 -3.11538 0.00024 0.00000 0.00496 0.00493 -3.11045 D128 0.60574 0.00020 0.00000 0.01666 0.01663 0.62236 D129 2.02134 0.00001 0.00000 -0.00055 -0.00055 2.02079 D130 1.61312 -0.00008 0.00000 -0.00260 -0.00260 1.61052 D131 -0.31519 0.00004 0.00000 -0.00770 -0.00770 -0.32289 D132 -2.87726 -0.00001 0.00000 0.00400 0.00400 -2.87326 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019756 0.001800 NO RMS Displacement 0.003962 0.001200 NO Predicted change in Energy=-8.333334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981361 1.207648 0.236677 2 1 0 -0.851900 1.280677 1.300764 3 1 0 -1.301875 2.124646 -0.225711 4 6 0 -1.401378 0.000071 -0.306556 5 1 0 -1.767656 0.000035 -1.318284 6 6 0 -0.981358 -1.207518 0.236575 7 1 0 -1.302131 -2.124562 -0.225515 8 1 0 -0.851013 -1.280564 1.300559 9 6 0 0.981356 1.207523 -0.236559 10 1 0 0.851009 1.280581 -1.300540 11 1 0 1.302142 2.124559 0.225538 12 6 0 1.401378 -0.000073 0.306556 13 1 0 1.767654 -0.000062 1.318284 14 6 0 0.981362 -1.207643 -0.236693 15 1 0 1.301863 -2.124648 0.225689 16 1 0 0.851907 -1.280660 -1.300784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074419 0.000000 3 H 1.075834 1.801357 0.000000 4 C 1.389157 2.127289 2.128440 0.000000 5 H 2.120021 3.055825 2.434058 1.075989 0.000000 6 C 2.415166 2.709312 3.379313 1.389130 2.119914 7 H 3.379369 3.758708 4.249208 2.128493 2.434085 8 H 2.709250 2.561241 3.758754 2.127380 3.055897 9 C 2.018962 2.393646 2.460564 2.672127 3.191430 10 H 2.392892 3.109129 2.550022 2.775060 2.915050 11 H 2.460739 2.551106 2.642826 3.479310 4.039882 12 C 2.672249 2.775974 3.479270 2.869033 3.561303 13 H 3.191476 2.915932 4.039841 3.561302 4.410205 14 C 3.148013 3.452008 4.039485 2.672247 3.191461 15 H 4.039483 4.170218 5.003970 3.479257 4.039811 16 H 3.452004 4.028828 4.170212 2.775979 2.915922 6 7 8 9 10 6 C 0.000000 7 H 1.075821 0.000000 8 H 1.074424 1.801316 0.000000 9 C 3.147782 4.039459 3.451215 0.000000 10 H 3.451222 4.169735 4.027661 1.074423 0.000000 11 H 4.039460 5.004070 4.169725 1.075822 1.801315 12 C 2.672125 3.479298 2.775060 1.389130 2.127379 13 H 3.191412 4.039851 2.915032 2.119921 3.055900 14 C 2.018973 2.460732 2.392918 2.415166 2.709247 15 H 2.460558 2.642795 2.550039 3.379314 3.758754 16 H 2.393676 2.551128 3.109167 2.709315 2.561241 11 12 13 14 15 11 H 0.000000 12 C 2.128491 0.000000 13 H 2.434094 1.075989 0.000000 14 C 3.379368 1.389157 2.120015 0.000000 15 H 4.249208 2.128441 2.434049 1.075833 0.000000 16 H 3.758708 2.127290 3.055821 1.074420 1.801359 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 -0.978233 -1.206225 -0.256079 2 1 0 -0.827766 -1.279516 -1.317382 3 1 0 -1.309213 -2.122722 0.199886 4 6 0 -1.407190 0.002002 0.278656 5 1 0 -1.793494 0.002643 1.282908 6 6 0 -0.974695 1.208938 -0.256071 7 1 0 -1.303240 2.126482 0.199520 8 1 0 -0.823131 1.281721 -1.317258 9 6 0 0.974693 -1.208941 0.256054 10 1 0 0.823128 -1.281736 1.317239 11 1 0 1.303252 -2.126477 -0.199543 12 6 0 1.407190 -0.001998 -0.278656 13 1 0 1.793492 -0.002613 -1.282908 14 6 0 0.978234 1.206222 0.256096 15 1 0 1.309200 2.122726 -0.199864 16 1 0 0.827773 1.279501 1.317401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830177 4.0467396 2.4746465 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8285455915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619291871 A.U. after 9 cycles Convg = 0.6974D-08 -V/T = 2.0017 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 -0.000178396 -0.000530504 0.000204586 2 1 0.000093523 0.000000433 -0.000108757 3 1 0.000417512 0.000222809 -0.000154352 4 6 -0.001255743 -0.000003272 -0.000441539 5 1 -0.000244530 0.000006542 0.000111466 6 6 -0.000126440 0.000505934 0.000227617 7 1 0.000422751 -0.000223418 -0.000172546 8 1 0.000029543 0.000012663 -0.000105704 9 6 0.000125691 -0.000504605 -0.000229275 10 1 -0.000027943 -0.000012640 0.000104534 11 1 -0.000423928 0.000223514 0.000172656 12 6 0.001255438 -0.000001227 0.000441512 13 1 0.000244560 -0.000004998 -0.000111466 14 6 0.000179924 0.000531968 -0.000202838 15 1 -0.000416445 -0.000222739 0.000154175 16 1 -0.000095516 -0.000000461 0.000109931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255743 RMS 0.000357193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211107 RMS 0.000082205 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02286 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02391 0.03235 0.03704 0.03713 0.04012 Eigenvalues --- 0.04158 0.04192 0.04425 0.04871 0.04951 Eigenvalues --- 0.04974 0.05184 0.05787 0.05983 0.06116 Eigenvalues --- 0.06791 0.06810 0.06834 0.09617 0.10208 Eigenvalues --- 0.10345 0.10573 0.12776 0.24746 0.24875 Eigenvalues --- 0.25012 0.26201 0.26942 0.27502 0.27954 Eigenvalues --- 0.28209 0.31691 0.32323 0.32452 0.33061 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 0.31398 -0.31397 0.23630 -0.23619 0.23580 R10 R25 R5 R22 R8 1 -0.23568 0.16376 -0.16365 0.16075 -0.16062 RFO step: Lambda0=4.651676613D-12 Lambda=-1.71168788D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070179 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03020 R2 2.03303 0.00012 0.00000 0.00013 0.00013 2.03316 R3 2.62513 -0.00004 0.00000 0.00030 0.00030 2.62543 R4 3.81529 0.00007 0.00000 -0.00144 -0.00144 3.81384 R5 4.52191 -0.00007 0.00000 -0.00272 -0.00272 4.51919 R6 4.65012 -0.00005 0.00000 -0.00330 -0.00330 4.64682 R7 5.04982 0.00020 0.00000 0.00154 0.00154 5.05136 R8 4.52333 -0.00009 0.00000 -0.00310 -0.00310 4.52024 R9 5.24583 0.00004 0.00000 -0.00055 -0.00055 5.24528 R10 4.64979 -0.00006 0.00000 -0.00331 -0.00331 4.64648 R11 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R12 2.62507 -0.00003 0.00000 0.00032 0.00032 2.62540 R13 5.04959 0.00021 0.00000 0.00164 0.00164 5.05122 R14 5.24410 0.00005 0.00000 -0.00012 -0.00012 5.24398 R15 5.04982 0.00020 0.00000 0.00154 0.00154 5.05136 R16 5.24584 0.00004 0.00000 -0.00056 -0.00056 5.24528 R17 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R18 2.03037 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R19 5.04958 0.00021 0.00000 0.00163 0.00163 5.05122 R20 3.81531 0.00007 0.00000 -0.00145 -0.00145 3.81386 R21 4.64978 -0.00005 0.00000 -0.00331 -0.00331 4.64647 R22 4.52339 -0.00009 0.00000 -0.00312 -0.00312 4.52027 R23 4.65011 -0.00005 0.00000 -0.00329 -0.00329 4.64682 R24 5.24410 0.00005 0.00000 -0.00013 -0.00013 5.24397 R25 4.52196 -0.00007 0.00000 -0.00274 -0.00274 4.51922 R26 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R27 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R28 2.62508 -0.00003 0.00000 0.00032 0.00032 2.62540 R29 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R30 2.62513 -0.00005 0.00000 0.00030 0.00030 2.62543 R31 2.03303 0.00012 0.00000 0.00013 0.00013 2.03316 R32 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03020 A1 1.98627 0.00000 0.00000 -0.00002 -0.00002 1.98625 A2 2.07466 0.00010 0.00000 0.00002 0.00002 2.07468 A3 2.14348 -0.00008 0.00000 -0.00067 -0.00067 2.14281 A4 1.43774 -0.00010 0.00000 -0.00088 -0.00088 1.43686 A5 2.07464 -0.00005 0.00000 0.00044 0.00044 2.07508 A6 1.49678 -0.00010 0.00000 -0.00099 -0.00099 1.49580 A7 1.52770 -0.00014 0.00000 -0.00198 -0.00198 1.52572 A8 2.29442 -0.00015 0.00000 -0.00151 -0.00151 2.29291 A9 2.21770 0.00014 0.00000 0.00188 0.00188 2.21958 A10 1.45750 0.00017 0.00000 0.00162 0.00162 1.45913 A11 0.75996 0.00003 0.00000 0.00053 0.00053 0.76048 A12 0.86029 -0.00002 0.00000 0.00002 0.00002 0.86031 A13 0.85142 -0.00002 0.00000 0.00027 0.00027 0.85169 A14 2.06082 0.00008 0.00000 0.00040 0.00040 2.06123 A15 2.10757 -0.00020 0.00000 -0.00145 -0.00145 2.10612 A16 1.68409 -0.00017 0.00000 -0.00162 -0.00162 1.68247 A17 1.87097 -0.00014 0.00000 -0.00156 -0.00156 1.86941 A18 2.06069 0.00008 0.00000 0.00047 0.00047 2.06116 A19 1.90518 0.00007 0.00000 0.00083 0.00083 1.90602 A20 1.51028 0.00009 0.00000 0.00090 0.00090 1.51117 A21 1.90509 0.00007 0.00000 0.00088 0.00088 1.90596 A22 1.51029 0.00008 0.00000 0.00091 0.00091 1.51121 A23 1.68400 -0.00017 0.00000 -0.00159 -0.00159 1.68241 A24 1.87105 -0.00014 0.00000 -0.00159 -0.00159 1.86946 A25 0.93781 -0.00011 0.00000 -0.00062 -0.00062 0.93719 A26 1.04032 -0.00009 0.00000 -0.00047 -0.00048 1.03985 A27 1.04047 -0.00010 0.00000 -0.00053 -0.00053 1.03994 A28 0.95914 -0.00006 0.00000 -0.00041 -0.00041 0.95873 A29 2.07479 -0.00005 0.00000 0.00042 0.00042 2.07520 A30 2.07484 0.00007 0.00000 -0.00009 -0.00009 2.07475 A31 1.45760 0.00017 0.00000 0.00159 0.00159 1.45918 A32 2.21788 0.00013 0.00000 0.00183 0.00183 2.21971 A33 1.98621 0.00002 0.00000 0.00002 0.00002 1.98623 A34 2.29468 -0.00015 0.00000 -0.00152 -0.00152 2.29316 A35 1.52784 -0.00013 0.00000 -0.00197 -0.00197 1.52587 A36 1.49718 -0.00011 0.00000 -0.00104 -0.00104 1.49613 A37 1.43686 -0.00008 0.00000 -0.00065 -0.00065 1.43622 A38 2.14245 -0.00006 0.00000 -0.00040 -0.00040 2.14205 A39 0.85145 -0.00002 0.00000 0.00026 0.00026 0.85171 A40 0.86017 -0.00001 0.00000 0.00006 0.00006 0.86023 A41 0.75989 0.00003 0.00000 0.00055 0.00055 0.76044 A42 0.75989 0.00003 0.00000 0.00055 0.00055 0.76044 A43 0.86018 -0.00001 0.00000 0.00006 0.00006 0.86023 A44 2.14244 -0.00006 0.00000 -0.00040 -0.00040 2.14204 A45 1.49718 -0.00011 0.00000 -0.00105 -0.00105 1.49613 A46 0.85145 -0.00002 0.00000 0.00026 0.00026 0.85171 A47 1.43684 -0.00008 0.00000 -0.00064 -0.00064 1.43620 A48 1.52786 -0.00013 0.00000 -0.00197 -0.00197 1.52589 A49 2.21789 0.00013 0.00000 0.00183 0.00183 2.21972 A50 2.29470 -0.00015 0.00000 -0.00153 -0.00153 2.29317 A51 1.45760 0.00016 0.00000 0.00158 0.00159 1.45918 A52 1.98621 0.00002 0.00000 0.00002 0.00002 1.98623 A53 2.07484 0.00007 0.00000 -0.00009 -0.00009 2.07475 A54 2.07478 -0.00005 0.00000 0.00042 0.00042 2.07520 A55 0.93781 -0.00011 0.00000 -0.00062 -0.00062 0.93719 A56 1.04047 -0.00010 0.00000 -0.00053 -0.00053 1.03994 A57 1.90510 0.00007 0.00000 0.00087 0.00087 1.90598 A58 1.68409 -0.00017 0.00000 -0.00162 -0.00162 1.68246 A59 1.04032 -0.00009 0.00000 -0.00047 -0.00048 1.03985 A60 0.95914 -0.00006 0.00000 -0.00041 -0.00041 0.95873 A61 1.51031 0.00008 0.00000 0.00091 0.00091 1.51122 A62 1.87098 -0.00014 0.00000 -0.00156 -0.00157 1.86942 A63 1.68400 -0.00017 0.00000 -0.00158 -0.00159 1.68241 A64 1.90516 0.00007 0.00000 0.00084 0.00084 1.90600 A65 1.87104 -0.00014 0.00000 -0.00159 -0.00159 1.86946 A66 1.51026 0.00009 0.00000 0.00090 0.00090 1.51116 A67 2.06070 0.00008 0.00000 0.00047 0.00047 2.06117 A68 2.10757 -0.00020 0.00000 -0.00145 -0.00145 2.10612 A69 2.06081 0.00008 0.00000 0.00041 0.00041 2.06122 A70 0.85142 -0.00002 0.00000 0.00027 0.00027 0.85170 A71 0.86029 -0.00002 0.00000 0.00002 0.00002 0.86030 A72 1.45751 0.00017 0.00000 0.00162 0.00162 1.45913 A73 2.29441 -0.00015 0.00000 -0.00151 -0.00151 2.29290 A74 0.75995 0.00003 0.00000 0.00053 0.00053 0.76048 A75 2.21769 0.00014 0.00000 0.00188 0.00188 2.21957 A76 1.52767 -0.00014 0.00000 -0.00197 -0.00197 1.52570 A77 1.43777 -0.00010 0.00000 -0.00089 -0.00089 1.43688 A78 1.49677 -0.00010 0.00000 -0.00098 -0.00098 1.49579 A79 2.14350 -0.00008 0.00000 -0.00068 -0.00068 2.14282 A80 2.07464 -0.00005 0.00000 0.00044 0.00044 2.07509 A81 2.07466 0.00010 0.00000 0.00002 0.00002 2.07468 A82 1.98627 0.00000 0.00000 -0.00002 -0.00002 1.98625 D1 2.87327 0.00000 0.00000 0.00006 0.00006 2.87333 D2 -0.62236 -0.00009 0.00000 -0.00165 -0.00164 -0.62400 D3 -1.38914 0.00000 0.00000 0.00021 0.00021 -1.38892 D4 -1.74561 0.00005 0.00000 0.00040 0.00040 -1.74521 D5 0.32291 -0.00010 0.00000 -0.00074 -0.00074 0.32217 D6 3.11047 -0.00018 0.00000 -0.00244 -0.00244 3.10803 D7 2.34369 -0.00009 0.00000 -0.00058 -0.00058 2.34310 D8 1.98721 -0.00004 0.00000 -0.00039 -0.00039 1.98682 D9 -1.61055 0.00004 0.00000 0.00019 0.00019 -1.61036 D10 1.17702 -0.00004 0.00000 -0.00152 -0.00151 1.17550 D11 0.41023 0.00005 0.00000 0.00034 0.00034 0.41058 D12 0.05376 0.00010 0.00000 0.00053 0.00053 0.05429 D13 -2.02079 0.00000 0.00000 -0.00015 -0.00015 -2.02094 D14 0.76678 -0.00009 0.00000 -0.00186 -0.00186 0.76492 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D16 -0.35648 0.00005 0.00000 0.00019 0.00019 -0.35629 D17 -2.54521 -0.00005 0.00000 -0.00120 -0.00120 -2.54641 D18 -3.00379 -0.00006 0.00000 -0.00128 -0.00128 -3.00506 D19 1.99022 -0.00006 0.00000 -0.00152 -0.00152 1.98870 D20 -2.15060 -0.00003 0.00000 -0.00154 -0.00154 -2.15214 D21 -0.39460 -0.00002 0.00000 0.00034 0.00034 -0.39426 D22 -0.85318 -0.00003 0.00000 0.00026 0.00026 -0.85292 D23 -2.14236 -0.00003 0.00000 0.00002 0.00002 -2.14234 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D25 -2.07254 0.00004 0.00000 0.00054 0.00054 -2.07200 D26 -2.53112 0.00004 0.00000 0.00046 0.00046 -2.53066 D27 2.46289 0.00003 0.00000 0.00022 0.00022 2.46310 D28 -1.67793 0.00007 0.00000 0.00020 0.00020 -1.67773 D29 -3.09935 -0.00001 0.00000 -0.00007 -0.00007 -3.09942 D30 2.72526 -0.00002 0.00000 -0.00015 -0.00015 2.72511 D31 1.43608 -0.00002 0.00000 -0.00039 -0.00039 1.43568 D32 -2.70474 0.00001 0.00000 -0.00041 -0.00041 -2.70515 D33 -2.02606 -0.00007 0.00000 -0.00094 -0.00094 -2.02700 D34 -3.11093 0.00018 0.00000 0.00250 0.00250 -3.10843 D35 0.62143 0.00009 0.00000 0.00186 0.00186 0.62329 D36 -0.76681 0.00009 0.00000 0.00187 0.00187 -0.76494 D37 -1.17696 0.00005 0.00000 0.00152 0.00152 -1.17544 D38 -0.32334 0.00010 0.00000 0.00078 0.00078 -0.32256 D39 -2.87417 0.00001 0.00000 0.00014 0.00014 -2.87402 D40 2.02078 0.00001 0.00000 0.00015 0.00015 2.02093 D41 1.61063 -0.00004 0.00000 -0.00020 -0.00020 1.61044 D42 -2.34413 0.00009 0.00000 0.00063 0.00063 -2.34350 D43 1.38823 0.00000 0.00000 -0.00001 -0.00001 1.38822 D44 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D45 -0.41015 -0.00004 0.00000 -0.00035 -0.00035 -0.41050 D46 -1.98762 0.00005 0.00000 0.00044 0.00044 -1.98718 D47 1.74474 -0.00004 0.00000 -0.00020 -0.00020 1.74454 D48 0.35650 -0.00005 0.00000 -0.00019 -0.00018 0.35631 D49 -0.05365 -0.00009 0.00000 -0.00053 -0.00053 -0.05418 D50 2.46279 0.00003 0.00000 0.00018 0.00018 2.46297 D51 1.43602 -0.00003 0.00000 -0.00043 -0.00044 1.43559 D52 1.98996 -0.00007 0.00000 -0.00152 -0.00152 1.98844 D53 -2.14221 -0.00004 0.00000 -0.00006 -0.00006 -2.14227 D54 -1.67818 0.00006 0.00000 0.00024 0.00024 -1.67794 D55 -2.70494 0.00001 0.00000 -0.00038 -0.00038 -2.70532 D56 -2.15100 -0.00003 0.00000 -0.00146 -0.00146 -2.15247 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 -2.07280 0.00004 0.00000 0.00058 0.00058 -2.07221 D59 -3.09956 -0.00001 0.00000 -0.00004 -0.00004 -3.09960 D60 -2.54562 -0.00005 0.00000 -0.00112 -0.00112 -2.54674 D61 -0.39461 -0.00002 0.00000 0.00034 0.00034 -0.39427 D62 -2.53131 0.00004 0.00000 0.00050 0.00050 -2.53081 D63 2.72511 -0.00001 0.00000 -0.00012 -0.00012 2.72499 D64 -3.00414 -0.00005 0.00000 -0.00120 -0.00120 -3.00534 D65 -0.85312 -0.00002 0.00000 0.00026 0.00026 -0.85286 D66 -0.90441 0.00004 0.00000 0.00057 0.00057 -0.90384 D67 2.70474 -0.00001 0.00000 0.00041 0.00041 2.70514 D68 1.67793 -0.00007 0.00000 -0.00020 -0.00020 1.67773 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 2.15062 0.00003 0.00000 0.00154 0.00154 2.15216 D71 -1.43607 0.00002 0.00000 0.00038 0.00038 -1.43569 D72 -2.46288 -0.00003 0.00000 -0.00022 -0.00022 -2.46310 D73 2.14239 0.00003 0.00000 -0.00003 -0.00003 2.14237 D74 -1.99018 0.00006 0.00000 0.00152 0.00152 -1.98867 D75 3.09933 0.00001 0.00000 0.00007 0.00007 3.09940 D76 2.07252 -0.00004 0.00000 -0.00054 -0.00054 2.07198 D77 0.39460 0.00002 0.00000 -0.00034 -0.00034 0.39426 D78 2.54521 0.00005 0.00000 0.00120 0.00120 2.54641 D79 -2.72529 0.00002 0.00000 0.00015 0.00015 -2.72514 D80 2.53109 -0.00004 0.00000 -0.00046 -0.00046 2.53063 D81 0.85318 0.00003 0.00000 -0.00026 -0.00026 0.85292 D82 3.00379 0.00006 0.00000 0.00128 0.00128 3.00507 D83 0.39461 0.00002 0.00000 -0.00034 -0.00034 0.39427 D84 0.85312 0.00002 0.00000 -0.00026 -0.00026 0.85286 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 2.14224 0.00004 0.00000 0.00005 0.00005 2.14229 D87 2.54562 0.00005 0.00000 0.00113 0.00112 2.54675 D88 3.00414 0.00005 0.00000 0.00121 0.00121 3.00535 D89 2.15103 0.00003 0.00000 0.00146 0.00146 2.15249 D90 -1.98993 0.00007 0.00000 0.00152 0.00152 -1.98841 D91 3.09953 0.00001 0.00000 0.00004 0.00004 3.09957 D92 -2.72514 0.00001 0.00000 0.00012 0.00012 -2.72502 D93 2.70494 -0.00001 0.00000 0.00038 0.00038 2.70532 D94 -1.43602 0.00003 0.00000 0.00043 0.00043 -1.43559 D95 2.07277 -0.00004 0.00000 -0.00058 -0.00058 2.07219 D96 2.53129 -0.00004 0.00000 -0.00050 -0.00050 2.53079 D97 1.67818 -0.00006 0.00000 -0.00024 -0.00024 1.67794 D98 -2.46278 -0.00003 0.00000 -0.00019 -0.00019 -2.46297 D99 -2.02608 -0.00007 0.00000 -0.00094 -0.00094 -2.02702 D100 -0.90439 0.00004 0.00000 0.00057 0.00057 -0.90382 D101 0.41012 0.00004 0.00000 0.00035 0.00035 0.41047 D102 0.05361 0.00009 0.00000 0.00054 0.00054 0.05415 D103 -1.61065 0.00004 0.00000 0.00020 0.00020 -1.61046 D104 1.17693 -0.00005 0.00000 -0.00152 -0.00152 1.17541 D105 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D106 -0.35651 0.00005 0.00000 0.00019 0.00019 -0.35633 D107 -2.02077 -0.00001 0.00000 -0.00016 -0.00016 -2.02093 D108 0.76681 -0.00009 0.00000 -0.00187 -0.00187 0.76494 D109 -1.38825 0.00000 0.00000 0.00001 0.00001 -1.38824 D110 -1.74475 0.00004 0.00000 0.00019 0.00019 -1.74456 D111 2.87417 -0.00001 0.00000 -0.00015 -0.00015 2.87402 D112 -0.62143 -0.00009 0.00000 -0.00186 -0.00186 -0.62329 D113 2.34413 -0.00009 0.00000 -0.00064 -0.00064 2.34349 D114 1.98762 -0.00005 0.00000 -0.00045 -0.00045 1.98717 D115 0.32336 -0.00010 0.00000 -0.00079 -0.00079 0.32257 D116 3.11094 -0.00018 0.00000 -0.00251 -0.00251 3.10844 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -0.41027 -0.00005 0.00000 -0.00034 -0.00034 -0.41061 D119 -2.34368 0.00009 0.00000 0.00058 0.00058 -2.34311 D120 1.38913 0.00000 0.00000 -0.00022 -0.00022 1.38891 D121 0.35646 -0.00005 0.00000 -0.00019 -0.00019 0.35627 D122 -0.05380 -0.00010 0.00000 -0.00053 -0.00053 -0.05433 D123 -1.98721 0.00004 0.00000 0.00039 0.00039 -1.98683 D124 1.74560 -0.00005 0.00000 -0.00041 -0.00041 1.74519 D125 -0.76678 0.00009 0.00000 0.00186 0.00186 -0.76492 D126 -1.17704 0.00004 0.00000 0.00152 0.00152 -1.17553 D127 -3.11045 0.00018 0.00000 0.00243 0.00243 -3.10802 D128 0.62236 0.00009 0.00000 0.00164 0.00164 0.62400 D129 2.02079 0.00000 0.00000 0.00015 0.00015 2.02094 D130 1.61052 -0.00004 0.00000 -0.00019 -0.00019 1.61033 D131 -0.32289 0.00009 0.00000 0.00073 0.00073 -0.32216 D132 -2.87326 0.00000 0.00000 -0.00007 -0.00007 -2.87333 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003593 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-8.551293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981092 1.207260 0.236169 2 1 0 -0.851011 1.280089 1.300108 3 1 0 -1.300021 2.124931 -0.226136 4 6 0 -1.402746 0.000041 -0.306999 5 1 0 -1.769549 0.000040 -1.318502 6 6 0 -0.981081 -1.207195 0.236077 7 1 0 -1.300233 -2.124904 -0.225976 8 1 0 -0.850341 -1.279978 1.299944 9 6 0 0.981081 1.207199 -0.236064 10 1 0 0.850344 1.279994 -1.299929 11 1 0 1.300241 2.124901 0.225999 12 6 0 1.402746 -0.000044 0.306999 13 1 0 1.769547 -0.000061 1.318502 14 6 0 0.981092 -1.207256 -0.236182 15 1 0 1.300013 -2.124934 0.226113 16 1 0 0.851012 -1.280073 -1.300123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074333 0.000000 3 H 1.075900 1.801330 0.000000 4 C 1.389316 2.127375 2.128907 0.000000 5 H 2.120387 3.056035 2.434929 1.075956 0.000000 6 C 2.414455 2.708442 3.379117 1.389300 2.120334 7 H 3.379164 3.758285 4.249835 2.128960 2.435008 8 H 2.708333 2.560067 3.758263 2.127408 3.056084 9 C 2.018199 2.392007 2.458812 2.672993 3.192940 10 H 2.391453 3.107218 2.547748 2.774996 2.915898 11 H 2.458993 2.548588 2.639278 3.479260 4.040312 12 C 2.673067 2.775685 3.479181 2.871894 3.564506 13 H 3.192975 2.916581 4.040266 3.564505 4.413501 14 C 3.146930 3.450170 4.038199 2.673063 3.192962 15 H 4.038200 4.168279 5.002605 3.479171 4.040243 16 H 3.450163 4.026476 4.168266 2.775682 2.916567 6 7 8 9 10 6 C 0.000000 7 H 1.075891 0.000000 8 H 1.074338 1.801314 0.000000 9 C 3.146792 4.038243 3.449562 0.000000 10 H 3.449572 4.167936 4.025559 1.074337 0.000000 11 H 4.038242 5.002758 4.167920 1.075891 1.801314 12 C 2.672990 3.479250 2.774990 1.389300 2.127408 13 H 3.192926 4.040287 2.915878 2.120338 3.056086 14 C 2.018206 2.458989 2.391468 2.414455 2.708332 15 H 2.458807 2.639254 2.547760 3.379118 3.758264 16 H 2.392026 2.548604 3.107241 2.708443 2.560067 11 12 13 14 15 11 H 0.000000 12 C 2.128958 0.000000 13 H 2.435010 1.075956 0.000000 14 C 3.379162 1.389315 2.120383 0.000000 15 H 4.249835 2.128909 2.434926 1.075900 0.000000 16 H 3.758284 2.127375 3.056033 1.074334 1.801330 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 -0.977104 -1.206384 -0.256315 2 1 0 -0.825171 -1.279386 -1.317342 3 1 0 -1.306331 -2.123743 0.199344 4 6 0 -1.408779 0.001243 0.278000 5 1 0 -1.796368 0.001628 1.281722 6 6 0 -0.974911 1.208070 -0.256304 7 1 0 -1.302694 2.126091 0.199037 8 1 0 -0.822188 1.280679 -1.317250 9 6 0 0.974911 -1.208072 0.256290 10 1 0 0.822192 -1.280693 1.317235 11 1 0 1.302703 -2.126086 -0.199061 12 6 0 1.408779 -0.001238 -0.278000 13 1 0 1.796366 -0.001606 -1.281722 14 6 0 0.977104 1.206382 0.256328 15 1 0 1.306322 2.123748 -0.199321 16 1 0 0.825171 1.279372 1.317357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851933 4.0452741 2.4744795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8301391127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619306152 A.U. after 8 cycles Convg = 0.5284D-08 -V/T = 2.0017 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 -0.000222054 -0.000414834 0.000161526 2 1 0.000016585 -0.000003413 -0.000041242 3 1 0.000316384 0.000160046 -0.000104123 4 6 -0.000745824 -0.000002930 -0.000304328 5 1 -0.000227851 0.000002523 0.000100563 6 6 -0.000187908 0.000410722 0.000182083 7 1 0.000324063 -0.000160660 -0.000118544 8 1 -0.000030141 0.000007408 -0.000039835 9 6 0.000187314 -0.000410240 -0.000182860 10 1 0.000031079 -0.000007376 0.000039142 11 1 -0.000324835 0.000160797 0.000118420 12 6 0.000745651 0.000000814 0.000304337 13 1 0.000227881 -0.000001741 -0.000100573 14 6 0.000223117 0.000415366 -0.000160729 15 1 -0.000315662 -0.000159915 0.000104223 16 1 -0.000017798 0.000003432 0.000041942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745824 RMS 0.000248465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136178 RMS 0.000058273 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02285 0.01506 0.01740 0.01893 0.02044 Eigenvalues --- 0.02376 0.02658 0.03235 0.03704 0.03986 Eigenvalues --- 0.04099 0.04157 0.04190 0.04482 0.04950 Eigenvalues --- 0.04970 0.05180 0.05353 0.05790 0.05984 Eigenvalues --- 0.06119 0.06813 0.06840 0.09619 0.10191 Eigenvalues --- 0.10209 0.10574 0.11531 0.24757 0.24877 Eigenvalues --- 0.25022 0.25982 0.26947 0.27513 0.27782 Eigenvalues --- 0.28210 0.31683 0.32328 0.32436 0.33062 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R23 R10 1 -0.31416 0.31389 -0.23624 0.23609 -0.23573 R21 R5 R25 R8 R22 1 0.23559 -0.16375 0.16360 -0.16071 0.16057 RFO step: Lambda0=3.301718274D-12 Lambda=-2.63254909D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147905 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03020 -0.00003 0.00000 -0.00023 -0.00023 2.02997 R2 2.03316 0.00007 0.00000 0.00016 0.00016 2.03331 R3 2.62543 -0.00006 0.00000 0.00021 0.00021 2.62564 R4 3.81384 0.00007 0.00000 -0.00065 -0.00065 3.81319 R5 4.51919 -0.00002 0.00000 -0.00308 -0.00309 4.51610 R6 4.64682 -0.00003 0.00000 -0.00590 -0.00591 4.64092 R7 5.05136 0.00013 0.00000 0.00430 0.00430 5.05567 R8 4.52024 -0.00003 0.00000 -0.00398 -0.00399 4.51625 R9 5.24528 0.00003 0.00000 0.00013 0.00013 5.24541 R10 4.64648 -0.00003 0.00000 -0.00581 -0.00581 4.64067 R11 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R12 2.62540 -0.00006 0.00000 0.00024 0.00024 2.62563 R13 5.05122 0.00014 0.00000 0.00446 0.00446 5.05569 R14 5.24398 0.00004 0.00000 0.00125 0.00125 5.24524 R15 5.05136 0.00013 0.00000 0.00430 0.00430 5.05566 R16 5.24528 0.00003 0.00000 0.00010 0.00010 5.24538 R17 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R18 2.03020 -0.00004 0.00000 -0.00022 -0.00022 2.02998 R19 5.05122 0.00014 0.00000 0.00446 0.00446 5.05568 R20 3.81386 0.00007 0.00000 -0.00067 -0.00067 3.81319 R21 4.64647 -0.00003 0.00000 -0.00580 -0.00581 4.64067 R22 4.52027 -0.00003 0.00000 -0.00403 -0.00403 4.51624 R23 4.64682 -0.00003 0.00000 -0.00589 -0.00590 4.64092 R24 5.24397 0.00004 0.00000 0.00123 0.00123 5.24520 R25 4.51922 -0.00002 0.00000 -0.00312 -0.00312 4.51610 R26 2.03020 -0.00004 0.00000 -0.00022 -0.00022 2.02999 R27 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R28 2.62540 -0.00006 0.00000 0.00024 0.00024 2.62564 R29 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R30 2.62543 -0.00006 0.00000 0.00021 0.00021 2.62564 R31 2.03316 0.00007 0.00000 0.00016 0.00016 2.03331 R32 2.03020 -0.00003 0.00000 -0.00023 -0.00023 2.02997 A1 1.98625 0.00000 0.00000 0.00003 0.00002 1.98628 A2 2.07468 0.00007 0.00000 -0.00006 -0.00006 2.07462 A3 2.14281 -0.00005 0.00000 -0.00148 -0.00148 2.14133 A4 1.43686 -0.00006 0.00000 -0.00153 -0.00153 1.43533 A5 2.07508 -0.00003 0.00000 0.00138 0.00138 2.07647 A6 1.49580 -0.00007 0.00000 -0.00237 -0.00237 1.49343 A7 1.52572 -0.00010 0.00000 -0.00474 -0.00475 1.52098 A8 2.29291 -0.00012 0.00000 -0.00392 -0.00393 2.28898 A9 2.21958 0.00009 0.00000 0.00350 0.00350 2.22308 A10 1.45913 0.00012 0.00000 0.00320 0.00320 1.46233 A11 0.76048 0.00001 0.00000 0.00080 0.00080 0.76129 A12 0.86031 -0.00002 0.00000 -0.00034 -0.00034 0.85997 A13 0.85169 -0.00002 0.00000 0.00037 0.00037 0.85207 A14 2.06123 0.00006 0.00000 0.00098 0.00098 2.06220 A15 2.10612 -0.00014 0.00000 -0.00285 -0.00286 2.10326 A16 1.68247 -0.00012 0.00000 -0.00320 -0.00320 1.67927 A17 1.86941 -0.00010 0.00000 -0.00315 -0.00316 1.86625 A18 2.06116 0.00006 0.00000 0.00109 0.00109 2.06225 A19 1.90602 0.00005 0.00000 0.00212 0.00213 1.90814 A20 1.51117 0.00006 0.00000 0.00235 0.00235 1.51352 A21 1.90596 0.00005 0.00000 0.00220 0.00220 1.90816 A22 1.51121 0.00006 0.00000 0.00235 0.00235 1.51355 A23 1.68241 -0.00012 0.00000 -0.00314 -0.00314 1.67927 A24 1.86946 -0.00010 0.00000 -0.00319 -0.00320 1.86626 A25 0.93719 -0.00009 0.00000 -0.00161 -0.00161 0.93557 A26 1.03985 -0.00007 0.00000 -0.00142 -0.00142 1.03842 A27 1.03994 -0.00008 0.00000 -0.00151 -0.00151 1.03843 A28 0.95873 -0.00006 0.00000 -0.00133 -0.00133 0.95740 A29 2.07520 -0.00003 0.00000 0.00127 0.00128 2.07648 A30 2.07475 0.00005 0.00000 -0.00015 -0.00015 2.07460 A31 1.45918 0.00012 0.00000 0.00314 0.00314 1.46232 A32 2.21971 0.00009 0.00000 0.00340 0.00340 2.22311 A33 1.98623 0.00001 0.00000 0.00003 0.00002 1.98625 A34 2.29316 -0.00012 0.00000 -0.00401 -0.00402 2.28914 A35 1.52587 -0.00010 0.00000 -0.00478 -0.00478 1.52109 A36 1.49613 -0.00008 0.00000 -0.00254 -0.00253 1.49360 A37 1.43622 -0.00005 0.00000 -0.00099 -0.00099 1.43523 A38 2.14205 -0.00004 0.00000 -0.00084 -0.00084 2.14121 A39 0.85171 -0.00002 0.00000 0.00037 0.00037 0.85208 A40 0.86023 -0.00001 0.00000 -0.00027 -0.00027 0.85996 A41 0.76044 0.00001 0.00000 0.00086 0.00086 0.76130 A42 0.76044 0.00001 0.00000 0.00086 0.00086 0.76130 A43 0.86023 -0.00001 0.00000 -0.00027 -0.00028 0.85996 A44 2.14204 -0.00004 0.00000 -0.00083 -0.00083 2.14121 A45 1.49613 -0.00008 0.00000 -0.00255 -0.00254 1.49359 A46 0.85171 -0.00002 0.00000 0.00037 0.00037 0.85208 A47 1.43620 -0.00005 0.00000 -0.00098 -0.00098 1.43522 A48 1.52589 -0.00010 0.00000 -0.00479 -0.00479 1.52110 A49 2.21972 0.00009 0.00000 0.00340 0.00340 2.22312 A50 2.29317 -0.00012 0.00000 -0.00402 -0.00403 2.28914 A51 1.45918 0.00012 0.00000 0.00314 0.00314 1.46232 A52 1.98623 0.00001 0.00000 0.00003 0.00002 1.98625 A53 2.07475 0.00005 0.00000 -0.00015 -0.00015 2.07460 A54 2.07520 -0.00003 0.00000 0.00127 0.00128 2.07648 A55 0.93719 -0.00009 0.00000 -0.00161 -0.00161 0.93558 A56 1.03994 -0.00008 0.00000 -0.00151 -0.00151 1.03843 A57 1.90598 0.00005 0.00000 0.00219 0.00219 1.90817 A58 1.68246 -0.00012 0.00000 -0.00320 -0.00320 1.67926 A59 1.03985 -0.00007 0.00000 -0.00142 -0.00142 1.03842 A60 0.95873 -0.00006 0.00000 -0.00133 -0.00133 0.95740 A61 1.51122 0.00006 0.00000 0.00234 0.00234 1.51356 A62 1.86942 -0.00010 0.00000 -0.00316 -0.00316 1.86625 A63 1.68241 -0.00012 0.00000 -0.00314 -0.00314 1.67927 A64 1.90600 0.00005 0.00000 0.00213 0.00213 1.90814 A65 1.86946 -0.00010 0.00000 -0.00319 -0.00319 1.86626 A66 1.51116 0.00006 0.00000 0.00235 0.00236 1.51352 A67 2.06117 0.00006 0.00000 0.00108 0.00108 2.06225 A68 2.10612 -0.00014 0.00000 -0.00285 -0.00286 2.10326 A69 2.06122 0.00006 0.00000 0.00098 0.00099 2.06221 A70 0.85170 -0.00002 0.00000 0.00037 0.00037 0.85207 A71 0.86030 -0.00002 0.00000 -0.00033 -0.00034 0.85997 A72 1.45913 0.00012 0.00000 0.00320 0.00320 1.46233 A73 2.29290 -0.00012 0.00000 -0.00391 -0.00392 2.28898 A74 0.76048 0.00001 0.00000 0.00080 0.00081 0.76129 A75 2.21957 0.00009 0.00000 0.00350 0.00351 2.22308 A76 1.52570 -0.00010 0.00000 -0.00473 -0.00474 1.52097 A77 1.43688 -0.00006 0.00000 -0.00154 -0.00154 1.43534 A78 1.49579 -0.00007 0.00000 -0.00236 -0.00236 1.49344 A79 2.14282 -0.00005 0.00000 -0.00149 -0.00149 2.14133 A80 2.07509 -0.00003 0.00000 0.00138 0.00139 2.07647 A81 2.07468 0.00007 0.00000 -0.00006 -0.00006 2.07462 A82 1.98625 0.00000 0.00000 0.00003 0.00002 1.98627 D1 2.87333 -0.00001 0.00000 -0.00054 -0.00054 2.87278 D2 -0.62400 -0.00006 0.00000 -0.00278 -0.00277 -0.62677 D3 -1.38892 -0.00001 0.00000 0.00039 0.00039 -1.38854 D4 -1.74521 0.00003 0.00000 0.00081 0.00081 -1.74440 D5 0.32217 -0.00008 0.00000 -0.00301 -0.00301 0.31916 D6 3.10803 -0.00013 0.00000 -0.00524 -0.00524 3.10279 D7 2.34310 -0.00007 0.00000 -0.00208 -0.00208 2.34103 D8 1.98682 -0.00004 0.00000 -0.00165 -0.00165 1.98517 D9 -1.61036 0.00002 0.00000 -0.00022 -0.00022 -1.61058 D10 1.17550 -0.00002 0.00000 -0.00246 -0.00245 1.17305 D11 0.41058 0.00003 0.00000 0.00071 0.00071 0.41129 D12 0.05429 0.00006 0.00000 0.00113 0.00113 0.05543 D13 -2.02094 -0.00001 0.00000 -0.00093 -0.00093 -2.02187 D14 0.76492 -0.00005 0.00000 -0.00316 -0.00316 0.76176 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.35629 0.00003 0.00000 0.00043 0.00043 -0.35586 D17 -2.54641 -0.00004 0.00000 -0.00282 -0.00281 -2.54923 D18 -3.00506 -0.00005 0.00000 -0.00301 -0.00301 -3.00807 D19 1.98870 -0.00005 0.00000 -0.00365 -0.00365 1.98505 D20 -2.15214 -0.00002 0.00000 -0.00333 -0.00332 -2.15546 D21 -0.39426 -0.00002 0.00000 0.00050 0.00050 -0.39376 D22 -0.85292 -0.00002 0.00000 0.00031 0.00031 -0.85260 D23 -2.14234 -0.00003 0.00000 -0.00033 -0.00033 -2.14267 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D25 -2.07200 0.00003 0.00000 0.00099 0.00099 -2.07101 D26 -2.53066 0.00002 0.00000 0.00080 0.00080 -2.52986 D27 2.46310 0.00002 0.00000 0.00016 0.00016 2.46326 D28 -1.67773 0.00005 0.00000 0.00048 0.00048 -1.67725 D29 -3.09942 -0.00001 0.00000 -0.00013 -0.00014 -3.09956 D30 2.72511 -0.00002 0.00000 -0.00032 -0.00033 2.72478 D31 1.43568 -0.00002 0.00000 -0.00097 -0.00097 1.43472 D32 -2.70515 0.00001 0.00000 -0.00064 -0.00065 -2.70579 D33 -2.02700 -0.00005 0.00000 -0.00203 -0.00203 -2.02903 D34 -3.10843 0.00013 0.00000 0.00545 0.00545 -3.10298 D35 0.62329 0.00006 0.00000 0.00336 0.00335 0.62664 D36 -0.76494 0.00005 0.00000 0.00318 0.00318 -0.76176 D37 -1.17544 0.00002 0.00000 0.00241 0.00241 -1.17303 D38 -0.32256 0.00009 0.00000 0.00320 0.00320 -0.31936 D39 -2.87402 0.00002 0.00000 0.00110 0.00110 -2.87292 D40 2.02093 0.00001 0.00000 0.00093 0.00093 2.02186 D41 1.61044 -0.00002 0.00000 0.00016 0.00016 1.61059 D42 -2.34350 0.00008 0.00000 0.00227 0.00227 -2.34123 D43 1.38822 0.00001 0.00000 0.00017 0.00017 1.38840 D44 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.41050 -0.00003 0.00000 -0.00077 -0.00077 -0.41127 D46 -1.98718 0.00005 0.00000 0.00182 0.00182 -1.98536 D47 1.74454 -0.00002 0.00000 -0.00028 -0.00027 1.74427 D48 0.35631 -0.00003 0.00000 -0.00045 -0.00045 0.35587 D49 -0.05418 -0.00006 0.00000 -0.00122 -0.00122 -0.05540 D50 2.46297 0.00002 0.00000 0.00020 0.00020 2.46317 D51 1.43559 -0.00002 0.00000 -0.00098 -0.00098 1.43461 D52 1.98844 -0.00005 0.00000 -0.00352 -0.00352 1.98492 D53 -2.14227 -0.00003 0.00000 -0.00045 -0.00045 -2.14272 D54 -1.67794 0.00005 0.00000 0.00065 0.00065 -1.67729 D55 -2.70532 0.00001 0.00000 -0.00053 -0.00053 -2.70585 D56 -2.15247 -0.00002 0.00000 -0.00307 -0.00307 -2.15554 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 -2.07221 0.00003 0.00000 0.00116 0.00116 -2.07105 D59 -3.09960 -0.00001 0.00000 -0.00002 -0.00002 -3.09962 D60 -2.54674 -0.00004 0.00000 -0.00256 -0.00256 -2.54930 D61 -0.39427 -0.00002 0.00000 0.00050 0.00051 -0.39376 D62 -2.53081 0.00002 0.00000 0.00093 0.00093 -2.52988 D63 2.72499 -0.00002 0.00000 -0.00025 -0.00025 2.72474 D64 -3.00534 -0.00005 0.00000 -0.00280 -0.00279 -3.00813 D65 -0.85286 -0.00002 0.00000 0.00027 0.00027 -0.85259 D66 -0.90384 0.00003 0.00000 0.00104 0.00104 -0.90280 D67 2.70514 -0.00001 0.00000 0.00064 0.00064 2.70579 D68 1.67773 -0.00005 0.00000 -0.00049 -0.00049 1.67724 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 2.15216 0.00002 0.00000 0.00333 0.00332 2.15549 D71 -1.43569 0.00002 0.00000 0.00096 0.00096 -1.43473 D72 -2.46310 -0.00002 0.00000 -0.00017 -0.00017 -2.46327 D73 2.14237 0.00003 0.00000 0.00031 0.00031 2.14268 D74 -1.98867 0.00005 0.00000 0.00365 0.00364 -1.98503 D75 3.09940 0.00001 0.00000 0.00014 0.00014 3.09954 D76 2.07198 -0.00003 0.00000 -0.00099 -0.00099 2.07099 D77 0.39426 0.00002 0.00000 -0.00050 -0.00050 0.39376 D78 2.54641 0.00004 0.00000 0.00283 0.00282 2.54924 D79 -2.72514 0.00002 0.00000 0.00033 0.00033 -2.72480 D80 2.53063 -0.00002 0.00000 -0.00080 -0.00080 2.52984 D81 0.85292 0.00002 0.00000 -0.00031 -0.00031 0.85260 D82 3.00507 0.00005 0.00000 0.00302 0.00301 3.00808 D83 0.39427 0.00002 0.00000 -0.00050 -0.00051 0.39376 D84 0.85286 0.00002 0.00000 -0.00027 -0.00027 0.85259 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 2.14229 0.00003 0.00000 0.00044 0.00043 2.14272 D87 2.54675 0.00004 0.00000 0.00257 0.00257 2.54931 D88 3.00535 0.00005 0.00000 0.00280 0.00280 3.00814 D89 2.15249 0.00002 0.00000 0.00307 0.00307 2.15556 D90 -1.98841 0.00005 0.00000 0.00351 0.00351 -1.98491 D91 3.09957 0.00001 0.00000 0.00003 0.00003 3.09960 D92 -2.72502 0.00002 0.00000 0.00026 0.00026 -2.72476 D93 2.70532 -0.00001 0.00000 0.00052 0.00053 2.70585 D94 -1.43559 0.00002 0.00000 0.00097 0.00097 -1.43462 D95 2.07219 -0.00003 0.00000 -0.00116 -0.00116 2.07104 D96 2.53079 -0.00002 0.00000 -0.00093 -0.00092 2.52986 D97 1.67794 -0.00005 0.00000 -0.00066 -0.00066 1.67728 D98 -2.46297 -0.00002 0.00000 -0.00021 -0.00022 -2.46318 D99 -2.02702 -0.00005 0.00000 -0.00203 -0.00203 -2.02905 D100 -0.90382 0.00003 0.00000 0.00103 0.00103 -0.90279 D101 0.41047 0.00003 0.00000 0.00078 0.00078 0.41125 D102 0.05415 0.00006 0.00000 0.00123 0.00123 0.05537 D103 -1.61046 0.00002 0.00000 -0.00016 -0.00016 -1.61061 D104 1.17541 -0.00002 0.00000 -0.00241 -0.00240 1.17301 D105 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -0.35633 0.00003 0.00000 0.00045 0.00045 -0.35588 D107 -2.02093 -0.00001 0.00000 -0.00093 -0.00093 -2.02186 D108 0.76494 -0.00005 0.00000 -0.00318 -0.00318 0.76176 D109 -1.38824 -0.00001 0.00000 -0.00018 -0.00018 -1.38842 D110 -1.74456 0.00002 0.00000 0.00027 0.00027 -1.74429 D111 2.87402 -0.00002 0.00000 -0.00111 -0.00111 2.87291 D112 -0.62329 -0.00006 0.00000 -0.00337 -0.00336 -0.62665 D113 2.34349 -0.00008 0.00000 -0.00228 -0.00228 2.34121 D114 1.98717 -0.00005 0.00000 -0.00183 -0.00183 1.98534 D115 0.32257 -0.00009 0.00000 -0.00322 -0.00321 0.31935 D116 3.10844 -0.00013 0.00000 -0.00547 -0.00546 3.10297 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D118 -0.41061 -0.00003 0.00000 -0.00070 -0.00070 -0.41131 D119 -2.34311 0.00007 0.00000 0.00207 0.00207 -2.34104 D120 1.38891 0.00001 0.00000 -0.00040 -0.00040 1.38852 D121 0.35627 -0.00003 0.00000 -0.00042 -0.00042 0.35585 D122 -0.05433 -0.00006 0.00000 -0.00112 -0.00112 -0.05545 D123 -1.98683 0.00004 0.00000 0.00164 0.00164 -1.98518 D124 1.74519 -0.00003 0.00000 -0.00082 -0.00082 1.74437 D125 -0.76492 0.00005 0.00000 0.00316 0.00316 -0.76176 D126 -1.17553 0.00002 0.00000 0.00246 0.00246 -1.17307 D127 -3.10802 0.00013 0.00000 0.00523 0.00522 -3.10280 D128 0.62400 0.00006 0.00000 0.00276 0.00276 0.62676 D129 2.02094 0.00001 0.00000 0.00093 0.00093 2.02187 D130 1.61033 -0.00002 0.00000 0.00023 0.00023 1.61056 D131 -0.32216 0.00008 0.00000 0.00299 0.00299 -0.31917 D132 -2.87333 0.00001 0.00000 0.00053 0.00053 -2.87280 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008606 0.001800 NO RMS Displacement 0.001480 0.001200 NO Predicted change in Energy=-1.316635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981133 1.206331 0.235250 2 1 0 -0.849920 1.278561 1.298969 3 1 0 -1.296098 2.125547 -0.226898 4 6 0 -1.405705 -0.000017 -0.307866 5 1 0 -1.774103 0.000016 -1.318711 6 6 0 -0.981107 -1.206364 0.235224 7 1 0 -1.296188 -2.125588 -0.226826 8 1 0 -0.849780 -1.278558 1.298940 9 6 0 0.981109 1.206366 -0.235217 10 1 0 0.849795 1.278571 -1.298934 11 1 0 1.296188 2.125583 0.226848 12 6 0 1.405704 0.000013 0.307867 13 1 0 1.774101 -0.000024 1.318711 14 6 0 0.981132 -1.206329 -0.235257 15 1 0 1.296097 -2.125552 0.226877 16 1 0 0.849906 -1.278548 -1.298976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074213 0.000000 3 H 1.075984 1.801314 0.000000 4 C 1.389429 2.127341 2.129928 0.000000 5 H 2.121035 3.056311 2.436887 1.075882 0.000000 6 C 2.412695 2.706219 3.378521 1.389425 2.121063 7 H 3.378529 3.757052 4.251134 2.129932 2.436967 8 H 2.706171 2.557119 3.757035 2.127333 3.056341 9 C 2.017854 2.389897 2.455735 2.675354 3.196941 10 H 2.389820 3.104534 2.543912 2.775659 2.918893 11 H 2.455868 2.544144 2.631698 3.479127 4.041469 12 C 2.675345 2.775754 3.479023 2.878046 3.571684 13 H 3.196951 2.919016 4.041421 3.571683 4.421057 14 C 3.145280 3.446923 4.035745 2.675341 3.196945 15 H 4.035751 4.164464 4.999723 3.479020 4.041412 16 H 3.446908 4.022130 4.164438 2.775737 2.918996 6 7 8 9 10 6 C 0.000000 7 H 1.075982 0.000000 8 H 1.074222 1.801306 0.000000 9 C 3.145295 4.035848 3.446830 0.000000 10 H 3.446846 4.164488 4.021992 1.074222 0.000000 11 H 4.035842 4.999869 4.164461 1.075982 1.801307 12 C 2.675349 3.479124 2.775640 1.389427 2.127335 13 H 3.196932 4.041458 2.918868 2.121062 3.056340 14 C 2.017854 2.455869 2.389815 2.412695 2.706176 15 H 2.455735 2.631690 2.543916 3.378524 3.757038 16 H 2.389893 2.544150 3.104529 2.706214 2.557119 11 12 13 14 15 11 H 0.000000 12 C 2.129931 0.000000 13 H 2.436959 1.075882 0.000000 14 C 3.378526 1.389427 2.121035 0.000000 15 H 4.251135 2.129929 2.436895 1.075984 0.000000 16 H 3.757048 2.127339 3.056312 1.074213 1.801313 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 -0.975571 -1.206466 -0.256710 2 1 0 -0.821044 -1.278681 -1.317295 3 1 0 -1.300473 -2.125723 0.198422 4 6 0 -1.412120 -0.000174 0.276955 5 1 0 -1.802605 -0.000256 1.279474 6 6 0 -0.975876 1.206230 -0.256696 7 1 0 -1.301143 2.125411 0.198326 8 1 0 -0.821255 1.278438 -1.317276 9 6 0 0.975878 -1.206231 0.256689 10 1 0 0.821270 -1.278452 1.317271 11 1 0 1.301144 -2.125406 -0.198347 12 6 0 1.412120 0.000179 -0.276955 13 1 0 1.802603 0.000264 -1.279475 14 6 0 0.975569 1.206464 0.256718 15 1 0 1.300472 2.125729 -0.198400 16 1 0 0.821030 1.278667 1.317301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903401 4.0397170 2.4734690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8172442442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320320 A.U. after 9 cycles Convg = 0.2052D-08 -V/T = 2.0017 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 -0.000183514 -0.000080101 0.000140150 2 1 -0.000084793 0.000000048 0.000049456 3 1 0.000057914 0.000039054 -0.000017576 4 6 0.000158389 0.000006339 -0.000139937 5 1 -0.000141269 -0.000004066 0.000051704 6 6 -0.000188605 0.000087473 0.000152600 7 1 0.000067991 -0.000040188 -0.000024302 8 1 -0.000091673 0.000000379 0.000044409 9 6 0.000187888 -0.000087971 -0.000151843 10 1 0.000091242 -0.000000484 -0.000044205 11 1 -0.000067900 0.000040398 0.000023932 12 6 -0.000158334 -0.000005049 0.000139962 13 1 0.000141308 0.000003559 -0.000051715 14 6 0.000184099 0.000079574 -0.000140916 15 1 -0.000057954 -0.000038822 0.000017957 16 1 0.000085213 -0.000000143 -0.000049676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188605 RMS 0.000096949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053067 RMS 0.000014989 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02281 0.00890 0.01740 0.01894 0.01945 Eigenvalues --- 0.02064 0.02411 0.03237 0.03706 0.03926 Eigenvalues --- 0.04026 0.04157 0.04188 0.04492 0.04946 Eigenvalues --- 0.04963 0.05172 0.05278 0.05790 0.05983 Eigenvalues --- 0.06116 0.06819 0.06850 0.09626 0.10157 Eigenvalues --- 0.10211 0.10577 0.11415 0.24781 0.24884 Eigenvalues --- 0.25046 0.25907 0.26964 0.27542 0.27750 Eigenvalues --- 0.28219 0.31673 0.32343 0.32415 0.33065 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R23 R10 1 -0.31413 0.31407 -0.23600 0.23598 -0.23550 R21 R5 R25 R8 R22 1 0.23549 -0.16361 0.16359 -0.16054 0.16051 RFO step: Lambda0=1.467987190D-12 Lambda=-2.58526457D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038199 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R2 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R3 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R4 3.81319 0.00004 0.00000 0.00395 0.00395 3.81714 R5 4.51610 0.00005 0.00000 0.00318 0.00318 4.51929 R6 4.64092 0.00001 0.00000 0.00211 0.00211 4.64303 R7 5.05567 0.00001 0.00000 0.00256 0.00256 5.05823 R8 4.51625 0.00005 0.00000 0.00304 0.00304 4.51929 R9 5.24541 0.00002 0.00000 0.00180 0.00180 5.24722 R10 4.64067 0.00001 0.00000 0.00220 0.00220 4.64286 R11 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R12 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R13 5.05569 0.00001 0.00000 0.00257 0.00257 5.05825 R14 5.24524 0.00002 0.00000 0.00200 0.00200 5.24724 R15 5.05566 0.00001 0.00000 0.00256 0.00256 5.05822 R16 5.24538 0.00002 0.00000 0.00180 0.00180 5.24718 R17 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R18 2.02998 -0.00001 0.00000 0.00001 0.00001 2.02999 R19 5.05568 0.00001 0.00000 0.00256 0.00256 5.05824 R20 3.81319 0.00004 0.00000 0.00395 0.00395 3.81714 R21 4.64067 0.00001 0.00000 0.00219 0.00219 4.64286 R22 4.51624 0.00005 0.00000 0.00304 0.00304 4.51928 R23 4.64092 0.00001 0.00000 0.00211 0.00211 4.64303 R24 5.24520 0.00002 0.00000 0.00200 0.00200 5.24720 R25 4.51610 0.00005 0.00000 0.00318 0.00318 4.51927 R26 2.02999 -0.00001 0.00000 0.00001 0.00001 2.02999 R27 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R28 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R29 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R30 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R31 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R32 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 A1 1.98628 0.00000 0.00000 0.00023 0.00023 1.98650 A2 2.07462 0.00000 0.00000 0.00015 0.00015 2.07477 A3 2.14133 0.00000 0.00000 -0.00060 -0.00060 2.14073 A4 1.43533 0.00001 0.00000 -0.00008 -0.00008 1.43525 A5 2.07647 0.00000 0.00000 0.00045 0.00045 2.07691 A6 1.49343 -0.00001 0.00000 -0.00047 -0.00047 1.49296 A7 1.52098 -0.00002 0.00000 -0.00083 -0.00083 1.52015 A8 2.28898 -0.00002 0.00000 -0.00113 -0.00113 2.28786 A9 2.22308 0.00000 0.00000 -0.00049 -0.00049 2.22259 A10 1.46233 0.00000 0.00000 -0.00003 -0.00003 1.46230 A11 0.76129 0.00000 0.00000 -0.00040 -0.00040 0.76089 A12 0.85997 -0.00001 0.00000 -0.00053 -0.00052 0.85944 A13 0.85207 0.00000 0.00000 -0.00038 -0.00038 0.85169 A14 2.06220 0.00001 0.00000 0.00023 0.00023 2.06244 A15 2.10326 -0.00001 0.00000 -0.00001 -0.00001 2.10325 A16 1.67927 0.00000 0.00000 0.00003 0.00003 1.67929 A17 1.86625 0.00000 0.00000 0.00003 0.00003 1.86628 A18 2.06225 0.00001 0.00000 0.00021 0.00021 2.06247 A19 1.90814 0.00001 0.00000 0.00039 0.00039 1.90853 A20 1.51352 0.00002 0.00000 0.00056 0.00056 1.51408 A21 1.90816 0.00001 0.00000 0.00038 0.00038 1.90854 A22 1.51355 0.00002 0.00000 0.00054 0.00054 1.51409 A23 1.67927 0.00000 0.00000 0.00003 0.00003 1.67930 A24 1.86626 -0.00001 0.00000 0.00003 0.00003 1.86630 A25 0.93557 -0.00001 0.00000 -0.00059 -0.00059 0.93498 A26 1.03842 -0.00002 0.00000 -0.00062 -0.00062 1.03780 A27 1.03843 -0.00002 0.00000 -0.00062 -0.00062 1.03781 A28 0.95740 -0.00002 0.00000 -0.00058 -0.00058 0.95682 A29 2.07648 0.00000 0.00000 0.00042 0.00042 2.07690 A30 2.07460 0.00000 0.00000 0.00019 0.00019 2.07479 A31 1.46232 0.00000 0.00000 -0.00003 -0.00003 1.46230 A32 2.22311 0.00000 0.00000 -0.00050 -0.00050 2.22261 A33 1.98625 0.00000 0.00000 0.00021 0.00021 1.98646 A34 2.28914 -0.00003 0.00000 -0.00118 -0.00118 2.28796 A35 1.52109 -0.00002 0.00000 -0.00087 -0.00087 1.52022 A36 1.49360 -0.00001 0.00000 -0.00053 -0.00053 1.49307 A37 1.43523 0.00001 0.00000 -0.00001 -0.00001 1.43522 A38 2.14121 0.00001 0.00000 -0.00050 -0.00050 2.14071 A39 0.85208 0.00000 0.00000 -0.00038 -0.00038 0.85171 A40 0.85996 -0.00001 0.00000 -0.00052 -0.00052 0.85943 A41 0.76130 0.00000 0.00000 -0.00039 -0.00039 0.76092 A42 0.76130 0.00000 0.00000 -0.00039 -0.00039 0.76092 A43 0.85996 -0.00001 0.00000 -0.00053 -0.00053 0.85943 A44 2.14121 0.00001 0.00000 -0.00050 -0.00050 2.14071 A45 1.49359 -0.00001 0.00000 -0.00053 -0.00052 1.49307 A46 0.85208 0.00000 0.00000 -0.00038 -0.00038 0.85171 A47 1.43522 0.00001 0.00000 0.00000 0.00000 1.43522 A48 1.52110 -0.00002 0.00000 -0.00087 -0.00087 1.52023 A49 2.22312 0.00000 0.00000 -0.00051 -0.00051 2.22261 A50 2.28914 -0.00003 0.00000 -0.00118 -0.00118 2.28796 A51 1.46232 0.00000 0.00000 -0.00003 -0.00003 1.46229 A52 1.98625 0.00000 0.00000 0.00021 0.00020 1.98646 A53 2.07460 0.00000 0.00000 0.00019 0.00019 2.07479 A54 2.07648 0.00000 0.00000 0.00042 0.00042 2.07689 A55 0.93558 -0.00001 0.00000 -0.00059 -0.00059 0.93498 A56 1.03843 -0.00002 0.00000 -0.00062 -0.00062 1.03781 A57 1.90817 0.00001 0.00000 0.00038 0.00038 1.90854 A58 1.67926 0.00000 0.00000 0.00003 0.00003 1.67929 A59 1.03842 -0.00002 0.00000 -0.00062 -0.00062 1.03780 A60 0.95740 -0.00002 0.00000 -0.00058 -0.00058 0.95683 A61 1.51356 0.00002 0.00000 0.00054 0.00054 1.51409 A62 1.86625 0.00000 0.00000 0.00003 0.00003 1.86628 A63 1.67927 0.00000 0.00000 0.00003 0.00003 1.67930 A64 1.90814 0.00001 0.00000 0.00039 0.00039 1.90853 A65 1.86626 -0.00001 0.00000 0.00004 0.00004 1.86630 A66 1.51352 0.00002 0.00000 0.00056 0.00056 1.51407 A67 2.06225 0.00001 0.00000 0.00022 0.00022 2.06247 A68 2.10326 -0.00001 0.00000 -0.00001 -0.00001 2.10325 A69 2.06221 0.00001 0.00000 0.00023 0.00023 2.06244 A70 0.85207 0.00000 0.00000 -0.00038 -0.00038 0.85169 A71 0.85997 -0.00001 0.00000 -0.00052 -0.00052 0.85944 A72 1.46233 0.00000 0.00000 -0.00003 -0.00003 1.46230 A73 2.28898 -0.00002 0.00000 -0.00113 -0.00113 2.28786 A74 0.76129 0.00000 0.00000 -0.00040 -0.00040 0.76089 A75 2.22308 0.00000 0.00000 -0.00049 -0.00049 2.22259 A76 1.52097 -0.00002 0.00000 -0.00083 -0.00083 1.52014 A77 1.43534 0.00001 0.00000 -0.00008 -0.00008 1.43525 A78 1.49344 -0.00001 0.00000 -0.00047 -0.00047 1.49297 A79 2.14133 0.00000 0.00000 -0.00060 -0.00060 2.14072 A80 2.07647 0.00000 0.00000 0.00045 0.00045 2.07692 A81 2.07462 0.00000 0.00000 0.00015 0.00015 2.07477 A82 1.98627 0.00000 0.00000 0.00023 0.00023 1.98650 D1 2.87278 -0.00003 0.00000 -0.00017 -0.00017 2.87261 D2 -0.62677 0.00001 0.00000 0.00124 0.00124 -0.62554 D3 -1.38854 -0.00001 0.00000 0.00039 0.00039 -1.38815 D4 -1.74440 -0.00001 0.00000 0.00057 0.00057 -1.74383 D5 0.31916 -0.00004 0.00000 -0.00176 -0.00176 0.31740 D6 3.10279 -0.00001 0.00000 -0.00035 -0.00035 3.10244 D7 2.34103 -0.00002 0.00000 -0.00120 -0.00120 2.33982 D8 1.98517 -0.00002 0.00000 -0.00102 -0.00102 1.98415 D9 -1.61058 -0.00001 0.00000 -0.00052 -0.00052 -1.61110 D10 1.17305 0.00002 0.00000 0.00089 0.00089 1.17394 D11 0.41129 0.00001 0.00000 0.00004 0.00004 0.41133 D12 0.05543 0.00001 0.00000 0.00022 0.00022 0.05565 D13 -2.02187 -0.00002 0.00000 -0.00056 -0.00056 -2.02243 D14 0.76176 0.00001 0.00000 0.00085 0.00085 0.76261 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.35586 0.00000 0.00000 0.00018 0.00018 -0.35568 D17 -2.54923 -0.00001 0.00000 -0.00041 -0.00041 -2.54963 D18 -3.00807 -0.00001 0.00000 -0.00040 -0.00040 -3.00847 D19 1.98505 -0.00001 0.00000 -0.00051 -0.00051 1.98454 D20 -2.15546 0.00000 0.00000 -0.00010 -0.00010 -2.15556 D21 -0.39376 -0.00001 0.00000 -0.00031 -0.00031 -0.39407 D22 -0.85260 -0.00001 0.00000 -0.00030 -0.00030 -0.85290 D23 -2.14267 -0.00001 0.00000 -0.00041 -0.00041 -2.14308 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D25 -2.07101 0.00000 0.00000 -0.00006 -0.00006 -2.07107 D26 -2.52986 0.00000 0.00000 -0.00005 -0.00005 -2.52990 D27 2.46326 0.00000 0.00000 -0.00016 -0.00016 2.46311 D28 -1.67725 0.00001 0.00000 0.00025 0.00025 -1.67700 D29 -3.09956 0.00000 0.00000 0.00006 0.00006 -3.09950 D30 2.72478 0.00000 0.00000 0.00007 0.00007 2.72485 D31 1.43472 -0.00001 0.00000 -0.00004 -0.00004 1.43468 D32 -2.70579 0.00001 0.00000 0.00037 0.00037 -2.70542 D33 -2.02903 -0.00001 0.00000 -0.00014 -0.00014 -2.02918 D34 -3.10298 0.00001 0.00000 0.00043 0.00043 -3.10255 D35 0.62664 0.00000 0.00000 -0.00112 -0.00112 0.62552 D36 -0.76176 -0.00001 0.00000 -0.00085 -0.00085 -0.76261 D37 -1.17303 -0.00002 0.00000 -0.00092 -0.00092 -1.17394 D38 -0.31936 0.00004 0.00000 0.00184 0.00184 -0.31752 D39 -2.87292 0.00003 0.00000 0.00029 0.00029 -2.87263 D40 2.02186 0.00002 0.00000 0.00056 0.00056 2.02242 D41 1.61059 0.00001 0.00000 0.00050 0.00050 1.61109 D42 -2.34123 0.00003 0.00000 0.00128 0.00128 -2.33994 D43 1.38840 0.00001 0.00000 -0.00027 -0.00027 1.38812 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.41127 -0.00001 0.00000 -0.00007 -0.00007 -0.41134 D46 -1.98536 0.00002 0.00000 0.00109 0.00109 -1.98427 D47 1.74427 0.00001 0.00000 -0.00047 -0.00047 1.74380 D48 0.35587 0.00000 0.00000 -0.00019 -0.00019 0.35567 D49 -0.05540 -0.00001 0.00000 -0.00026 -0.00026 -0.05566 D50 2.46317 0.00000 0.00000 -0.00009 -0.00009 2.46308 D51 1.43461 0.00000 0.00000 0.00001 0.00001 1.43462 D52 1.98492 -0.00001 0.00000 -0.00042 -0.00042 1.98450 D53 -2.14272 -0.00001 0.00000 -0.00039 -0.00039 -2.14311 D54 -1.67729 0.00001 0.00000 0.00030 0.00030 -1.67699 D55 -2.70585 0.00001 0.00000 0.00040 0.00040 -2.70545 D56 -2.15554 0.00000 0.00000 -0.00003 -0.00003 -2.15557 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07105 0.00000 0.00000 -0.00001 -0.00001 -2.07106 D59 -3.09962 0.00000 0.00000 0.00009 0.00009 -3.09952 D60 -2.54930 -0.00001 0.00000 -0.00034 -0.00034 -2.54965 D61 -0.39376 -0.00001 0.00000 -0.00031 -0.00031 -0.39407 D62 -2.52988 0.00000 0.00000 -0.00002 -0.00002 -2.52990 D63 2.72474 0.00000 0.00000 0.00009 0.00009 2.72483 D64 -3.00813 -0.00001 0.00000 -0.00035 -0.00035 -3.00848 D65 -0.85259 -0.00001 0.00000 -0.00032 -0.00032 -0.85291 D66 -0.90280 0.00001 0.00000 -0.00026 -0.00026 -0.90307 D67 2.70579 -0.00001 0.00000 -0.00037 -0.00037 2.70542 D68 1.67724 -0.00001 0.00000 -0.00025 -0.00025 1.67699 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 2.15549 0.00000 0.00000 0.00010 0.00010 2.15558 D71 -1.43473 0.00001 0.00000 0.00004 0.00004 -1.43469 D72 -2.46327 0.00000 0.00000 0.00016 0.00016 -2.46311 D73 2.14268 0.00001 0.00000 0.00041 0.00041 2.14309 D74 -1.98503 0.00001 0.00000 0.00050 0.00050 -1.98452 D75 3.09954 0.00000 0.00000 -0.00006 -0.00006 3.09948 D76 2.07099 0.00000 0.00000 0.00006 0.00006 2.07105 D77 0.39376 0.00001 0.00000 0.00031 0.00031 0.39407 D78 2.54924 0.00001 0.00000 0.00041 0.00041 2.54964 D79 -2.72480 0.00000 0.00000 -0.00007 -0.00007 -2.72487 D80 2.52984 0.00000 0.00000 0.00005 0.00005 2.52989 D81 0.85260 0.00001 0.00000 0.00030 0.00030 0.85290 D82 3.00808 0.00001 0.00000 0.00040 0.00040 3.00848 D83 0.39376 0.00001 0.00000 0.00031 0.00031 0.39407 D84 0.85259 0.00001 0.00000 0.00032 0.00032 0.85290 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D86 2.14272 0.00001 0.00000 0.00039 0.00039 2.14312 D87 2.54931 0.00001 0.00000 0.00034 0.00034 2.54966 D88 3.00814 0.00001 0.00000 0.00035 0.00035 3.00849 D89 2.15556 0.00000 0.00000 0.00003 0.00003 2.15559 D90 -1.98491 0.00001 0.00000 0.00042 0.00042 -1.98448 D91 3.09960 0.00000 0.00000 -0.00009 -0.00009 3.09951 D92 -2.72476 0.00000 0.00000 -0.00009 -0.00009 -2.72484 D93 2.70585 -0.00001 0.00000 -0.00040 -0.00040 2.70544 D94 -1.43462 0.00000 0.00000 -0.00001 -0.00001 -1.43463 D95 2.07104 0.00000 0.00000 0.00001 0.00001 2.07105 D96 2.52986 0.00000 0.00000 0.00002 0.00002 2.52988 D97 1.67728 -0.00001 0.00000 -0.00030 -0.00030 1.67698 D98 -2.46318 0.00000 0.00000 0.00009 0.00009 -2.46309 D99 -2.02905 -0.00001 0.00000 -0.00014 -0.00014 -2.02919 D100 -0.90279 0.00001 0.00000 -0.00027 -0.00027 -0.90306 D101 0.41125 0.00001 0.00000 0.00007 0.00007 0.41132 D102 0.05537 0.00001 0.00000 0.00026 0.00026 0.05564 D103 -1.61061 -0.00001 0.00000 -0.00050 -0.00050 -1.61111 D104 1.17301 0.00002 0.00000 0.00092 0.00092 1.17393 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -0.35588 0.00000 0.00000 0.00020 0.00020 -0.35568 D107 -2.02186 -0.00002 0.00000 -0.00056 -0.00056 -2.02243 D108 0.76176 0.00001 0.00000 0.00085 0.00085 0.76261 D109 -1.38842 -0.00001 0.00000 0.00028 0.00028 -1.38814 D110 -1.74429 -0.00001 0.00000 0.00047 0.00047 -1.74382 D111 2.87291 -0.00003 0.00000 -0.00029 -0.00029 2.87262 D112 -0.62665 0.00000 0.00000 0.00112 0.00112 -0.62553 D113 2.34121 -0.00003 0.00000 -0.00128 -0.00128 2.33993 D114 1.98534 -0.00002 0.00000 -0.00108 -0.00109 1.98425 D115 0.31935 -0.00004 0.00000 -0.00184 -0.00184 0.31751 D116 3.10297 -0.00001 0.00000 -0.00043 -0.00043 3.10254 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 -0.41131 -0.00001 0.00000 -0.00004 -0.00004 -0.41135 D119 -2.34104 0.00002 0.00000 0.00120 0.00120 -2.33984 D120 1.38852 0.00001 0.00000 -0.00039 -0.00039 1.38813 D121 0.35585 0.00000 0.00000 -0.00018 -0.00018 0.35567 D122 -0.05545 -0.00001 0.00000 -0.00022 -0.00022 -0.05567 D123 -1.98518 0.00002 0.00000 0.00102 0.00102 -1.98416 D124 1.74437 0.00001 0.00000 -0.00056 -0.00056 1.74381 D125 -0.76176 -0.00001 0.00000 -0.00085 -0.00085 -0.76261 D126 -1.17307 -0.00002 0.00000 -0.00089 -0.00089 -1.17396 D127 -3.10280 0.00001 0.00000 0.00035 0.00035 -3.10245 D128 0.62676 -0.00001 0.00000 -0.00124 -0.00124 0.62552 D129 2.02187 0.00002 0.00000 0.00056 0.00056 2.02243 D130 1.61056 0.00001 0.00000 0.00052 0.00052 1.61108 D131 -0.31917 0.00004 0.00000 0.00176 0.00176 -0.31741 D132 -2.87280 0.00003 0.00000 0.00017 0.00017 -2.87262 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001936 0.001800 NO RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.292709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982153 1.206238 0.235455 2 1 0 -0.850652 1.278293 1.299158 3 1 0 -1.296224 2.125699 -0.226821 4 6 0 -1.406255 -0.000019 -0.307956 5 1 0 -1.775107 -0.000005 -1.318630 6 6 0 -0.982131 -1.206264 0.235454 7 1 0 -1.296279 -2.125725 -0.226773 8 1 0 -0.850604 -1.278332 1.299159 9 6 0 0.982134 1.206266 -0.235448 10 1 0 0.850620 1.278344 -1.299154 11 1 0 1.296280 2.125721 0.226792 12 6 0 1.406255 0.000015 0.307957 13 1 0 1.775106 -0.000002 1.318631 14 6 0 0.982151 -1.206237 -0.235462 15 1 0 1.296223 -2.125703 0.226803 16 1 0 0.850637 -1.278281 -1.299163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074220 0.000000 3 H 1.075987 1.801456 0.000000 4 C 1.389322 2.127344 2.130109 0.000000 5 H 2.121081 3.056384 2.437210 1.075878 0.000000 6 C 2.412503 2.705879 3.378510 1.389318 2.121096 7 H 3.378507 3.756912 4.251423 2.130097 2.437234 8 H 2.705894 2.556625 3.756943 2.127358 3.056411 9 C 2.019944 2.391507 2.456898 2.676712 3.198555 10 H 2.391503 3.105729 2.544966 2.776720 2.920445 11 H 2.456986 2.545077 2.631890 3.479716 4.042334 12 C 2.676701 2.776707 3.479643 2.879161 3.573073 13 H 3.198556 2.920448 4.042288 3.573072 4.422574 14 C 3.146473 3.447769 4.036442 2.676696 3.198550 15 H 4.036447 4.164877 5.000097 3.479639 4.042279 16 H 3.447754 4.022651 4.164853 2.776690 2.920427 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074226 1.801436 0.000000 9 C 3.146488 4.036509 3.447778 0.000000 10 H 3.447793 4.164956 4.022684 1.074227 0.000000 11 H 4.036503 5.000187 4.164932 1.075988 1.801436 12 C 2.676706 3.479712 2.776701 1.389319 2.127360 13 H 3.198546 4.042323 2.920421 2.121096 3.056410 14 C 2.019942 2.456985 2.391495 2.412503 2.705898 15 H 2.456896 2.631881 2.544966 3.378512 3.756945 16 H 2.391500 2.545079 3.105720 2.705874 2.556625 11 12 13 14 15 11 H 0.000000 12 C 2.130095 0.000000 13 H 2.437229 1.075878 0.000000 14 C 3.378505 1.389321 2.121081 0.000000 15 H 4.251423 2.130110 2.437216 1.075987 0.000000 16 H 3.756909 2.127343 3.056385 1.074219 1.801456 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 -0.976578 -1.206426 -0.256721 2 1 0 -0.822006 -1.278448 -1.317319 3 1 0 -1.300431 -2.125951 0.198627 4 6 0 -1.412608 -0.000255 0.277361 5 1 0 -1.803310 -0.000347 1.279791 6 6 0 -0.977022 1.206076 -0.256712 7 1 0 -1.301307 2.125473 0.198591 8 1 0 -0.822452 1.278177 -1.317312 9 6 0 0.977026 -1.206078 0.256706 10 1 0 0.822469 -1.278189 1.317307 11 1 0 1.301308 -2.125468 -0.198609 12 6 0 1.412608 0.000259 -0.277361 13 1 0 1.803309 0.000355 -1.279792 14 6 0 0.976575 1.206425 0.256728 15 1 0 1.300429 2.125955 -0.198608 16 1 0 0.821990 1.278436 1.317324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904691 4.0347187 2.4718282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676749793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321999 A.U. after 8 cycles Convg = 0.2122D-08 -V/T = 2.0017 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 -0.000031464 -0.000034116 0.000065158 2 1 -0.000050983 -0.000001194 0.000026499 3 1 0.000020641 0.000012015 -0.000003738 4 6 0.000174632 0.000007417 -0.000095623 5 1 -0.000090984 -0.000002664 0.000038926 6 6 -0.000039494 0.000031763 0.000072345 7 1 0.000028527 -0.000012499 -0.000008454 8 1 -0.000052036 0.000005977 0.000022390 9 6 0.000039298 -0.000032327 -0.000071702 10 1 0.000051396 -0.000006061 -0.000022092 11 1 -0.000028469 0.000012639 0.000008204 12 6 -0.000174581 -0.000005991 0.000095643 13 1 0.000091019 0.000002262 -0.000038940 14 6 0.000031519 0.000033562 -0.000065780 15 1 -0.000020656 -0.000011868 0.000003977 16 1 0.000051636 0.000001086 -0.000026814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174632 RMS 0.000054713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026070 RMS 0.000007844 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02282 0.00799 0.01741 0.01796 0.01894 Eigenvalues --- 0.02049 0.02411 0.03239 0.03708 0.03884 Eigenvalues --- 0.04017 0.04158 0.04188 0.04468 0.04945 Eigenvalues --- 0.04962 0.05171 0.05294 0.05787 0.05981 Eigenvalues --- 0.06117 0.06818 0.06847 0.09625 0.10149 Eigenvalues --- 0.10211 0.10576 0.11418 0.24788 0.24889 Eigenvalues --- 0.25053 0.25906 0.26976 0.27555 0.27752 Eigenvalues --- 0.28228 0.31679 0.32349 0.32421 0.33071 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 0.31408 -0.31406 0.23602 -0.23597 0.23552 R10 R25 R5 R22 R8 1 -0.23546 0.16359 -0.16358 0.16051 -0.16050 RFO step: Lambda0=5.080484644D-14 Lambda=-5.66758096D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017460 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R2 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R3 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R4 3.81714 0.00001 0.00000 0.00144 0.00144 3.81858 R5 4.51929 0.00002 0.00000 0.00160 0.00160 4.52088 R6 4.64303 0.00000 0.00000 0.00063 0.00063 4.64366 R7 5.05823 -0.00001 0.00000 0.00061 0.00061 5.05884 R8 4.51929 0.00003 0.00000 0.00156 0.00156 4.52085 R9 5.24722 0.00000 0.00000 0.00067 0.00067 5.24789 R10 4.64286 0.00000 0.00000 0.00070 0.00070 4.64357 R11 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R12 2.62543 -0.00001 0.00000 -0.00011 -0.00011 2.62532 R13 5.05825 -0.00001 0.00000 0.00061 0.00061 5.05886 R14 5.24724 0.00000 0.00000 0.00072 0.00072 5.24796 R15 5.05822 -0.00001 0.00000 0.00061 0.00061 5.05884 R16 5.24718 0.00000 0.00000 0.00068 0.00068 5.24786 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R18 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R19 5.05824 -0.00001 0.00000 0.00061 0.00061 5.05885 R20 3.81714 0.00001 0.00000 0.00144 0.00144 3.81857 R21 4.64286 0.00000 0.00000 0.00070 0.00070 4.64356 R22 4.51928 0.00003 0.00000 0.00156 0.00156 4.52084 R23 4.64303 0.00000 0.00000 0.00063 0.00063 4.64366 R24 5.24720 0.00000 0.00000 0.00072 0.00072 5.24793 R25 4.51927 0.00002 0.00000 0.00160 0.00160 4.52087 R26 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R27 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R28 2.62543 -0.00001 0.00000 -0.00011 -0.00011 2.62532 R29 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R30 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R31 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R32 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 A1 1.98650 0.00000 0.00000 0.00009 0.00009 1.98659 A2 2.07477 0.00000 0.00000 0.00007 0.00007 2.07484 A3 2.14073 0.00001 0.00000 -0.00002 -0.00002 2.14071 A4 1.43525 0.00001 0.00000 0.00020 0.00020 1.43545 A5 2.07691 0.00000 0.00000 0.00013 0.00013 2.07704 A6 1.49296 0.00000 0.00000 -0.00019 -0.00019 1.49277 A7 1.52015 -0.00001 0.00000 -0.00035 -0.00035 1.51980 A8 2.28786 0.00000 0.00000 -0.00042 -0.00042 2.28743 A9 2.22259 0.00000 0.00000 -0.00030 -0.00030 2.22229 A10 1.46230 0.00000 0.00000 -0.00011 -0.00011 1.46219 A11 0.76089 0.00000 0.00000 -0.00015 -0.00015 0.76074 A12 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A13 0.85169 0.00000 0.00000 -0.00010 -0.00010 0.85159 A14 2.06244 0.00000 0.00000 0.00020 0.00020 2.06263 A15 2.10325 0.00000 0.00000 -0.00004 -0.00004 2.10321 A16 1.67929 0.00000 0.00000 0.00011 0.00011 1.67940 A17 1.86628 0.00000 0.00000 0.00011 0.00011 1.86639 A18 2.06247 0.00000 0.00000 0.00017 0.00017 2.06264 A19 1.90853 0.00001 0.00000 0.00033 0.00033 1.90886 A20 1.51408 0.00001 0.00000 0.00038 0.00038 1.51446 A21 1.90854 0.00001 0.00000 0.00031 0.00031 1.90886 A22 1.51409 0.00001 0.00000 0.00036 0.00036 1.51446 A23 1.67930 0.00000 0.00000 0.00011 0.00011 1.67940 A24 1.86630 0.00000 0.00000 0.00011 0.00011 1.86640 A25 0.93498 0.00000 0.00000 -0.00018 -0.00018 0.93480 A26 1.03780 0.00000 0.00000 -0.00023 -0.00023 1.03757 A27 1.03781 0.00000 0.00000 -0.00023 -0.00023 1.03757 A28 0.95682 -0.00001 0.00000 -0.00027 -0.00027 0.95656 A29 2.07690 0.00000 0.00000 0.00013 0.00013 2.07703 A30 2.07479 0.00000 0.00000 0.00007 0.00007 2.07486 A31 1.46230 0.00000 0.00000 -0.00011 -0.00011 1.46219 A32 2.22261 0.00000 0.00000 -0.00032 -0.00032 2.22229 A33 1.98646 0.00000 0.00000 0.00010 0.00010 1.98656 A34 2.28796 -0.00001 0.00000 -0.00047 -0.00047 2.28749 A35 1.52022 -0.00001 0.00000 -0.00039 -0.00039 1.51983 A36 1.49307 0.00000 0.00000 -0.00024 -0.00024 1.49283 A37 1.43522 0.00001 0.00000 0.00023 0.00023 1.43545 A38 2.14071 0.00001 0.00000 0.00002 0.00002 2.14073 A39 0.85171 0.00000 0.00000 -0.00011 -0.00011 0.85160 A40 0.85943 0.00000 0.00000 -0.00018 -0.00018 0.85925 A41 0.76092 0.00000 0.00000 -0.00016 -0.00016 0.76076 A42 0.76092 0.00000 0.00000 -0.00016 -0.00016 0.76075 A43 0.85943 0.00000 0.00000 -0.00018 -0.00018 0.85925 A44 2.14071 0.00001 0.00000 0.00002 0.00002 2.14073 A45 1.49307 0.00000 0.00000 -0.00024 -0.00024 1.49283 A46 0.85171 0.00000 0.00000 -0.00011 -0.00011 0.85160 A47 1.43522 0.00001 0.00000 0.00023 0.00023 1.43545 A48 1.52023 -0.00001 0.00000 -0.00039 -0.00039 1.51984 A49 2.22261 0.00000 0.00000 -0.00032 -0.00032 2.22229 A50 2.28796 -0.00001 0.00000 -0.00047 -0.00047 2.28749 A51 1.46229 0.00000 0.00000 -0.00011 -0.00011 1.46218 A52 1.98646 0.00000 0.00000 0.00010 0.00010 1.98656 A53 2.07479 0.00000 0.00000 0.00007 0.00007 2.07486 A54 2.07689 0.00000 0.00000 0.00013 0.00013 2.07702 A55 0.93498 0.00000 0.00000 -0.00018 -0.00018 0.93480 A56 1.03781 0.00000 0.00000 -0.00023 -0.00023 1.03758 A57 1.90854 0.00001 0.00000 0.00031 0.00031 1.90886 A58 1.67929 0.00000 0.00000 0.00011 0.00011 1.67940 A59 1.03780 0.00000 0.00000 -0.00023 -0.00023 1.03757 A60 0.95683 -0.00001 0.00000 -0.00027 -0.00027 0.95656 A61 1.51409 0.00001 0.00000 0.00036 0.00036 1.51446 A62 1.86628 0.00000 0.00000 0.00011 0.00011 1.86639 A63 1.67930 0.00000 0.00000 0.00011 0.00011 1.67941 A64 1.90853 0.00001 0.00000 0.00033 0.00033 1.90885 A65 1.86630 0.00000 0.00000 0.00010 0.00010 1.86640 A66 1.51407 0.00001 0.00000 0.00038 0.00038 1.51445 A67 2.06247 0.00000 0.00000 0.00017 0.00017 2.06264 A68 2.10325 0.00000 0.00000 -0.00004 -0.00004 2.10321 A69 2.06244 0.00000 0.00000 0.00019 0.00019 2.06263 A70 0.85169 0.00000 0.00000 -0.00010 -0.00010 0.85159 A71 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A72 1.46230 0.00000 0.00000 -0.00011 -0.00011 1.46219 A73 2.28786 0.00000 0.00000 -0.00042 -0.00042 2.28744 A74 0.76089 0.00000 0.00000 -0.00015 -0.00015 0.76074 A75 2.22259 0.00000 0.00000 -0.00030 -0.00030 2.22229 A76 1.52014 -0.00001 0.00000 -0.00035 -0.00035 1.51979 A77 1.43525 0.00001 0.00000 0.00020 0.00020 1.43545 A78 1.49297 0.00000 0.00000 -0.00019 -0.00019 1.49277 A79 2.14072 0.00001 0.00000 -0.00001 -0.00001 2.14071 A80 2.07692 0.00000 0.00000 0.00013 0.00013 2.07705 A81 2.07477 0.00000 0.00000 0.00007 0.00007 2.07484 A82 1.98650 0.00000 0.00000 0.00009 0.00009 1.98659 D1 2.87261 -0.00002 0.00000 -0.00050 -0.00050 2.87211 D2 -0.62554 0.00000 0.00000 0.00055 0.00055 -0.62499 D3 -1.38815 -0.00001 0.00000 0.00002 0.00002 -1.38813 D4 -1.74383 -0.00001 0.00000 0.00006 0.00006 -1.74377 D5 0.31740 -0.00002 0.00000 -0.00105 -0.00105 0.31635 D6 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D7 2.33982 -0.00001 0.00000 -0.00053 -0.00053 2.33929 D8 1.98415 -0.00001 0.00000 -0.00049 -0.00049 1.98366 D9 -1.61110 -0.00001 0.00000 -0.00038 -0.00038 -1.61148 D10 1.17394 0.00001 0.00000 0.00067 0.00067 1.17461 D11 0.41133 0.00000 0.00000 0.00014 0.00014 0.41146 D12 0.05565 0.00000 0.00000 0.00019 0.00018 0.05583 D13 -2.02243 -0.00001 0.00000 -0.00052 -0.00052 -2.02295 D14 0.76261 0.00001 0.00000 0.00053 0.00053 0.76314 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.35568 0.00000 0.00000 0.00005 0.00005 -0.35564 D17 -2.54963 0.00000 0.00000 -0.00011 -0.00011 -2.54975 D18 -3.00847 0.00000 0.00000 -0.00013 -0.00013 -3.00860 D19 1.98454 -0.00001 0.00000 -0.00027 -0.00027 1.98427 D20 -2.15556 0.00000 0.00000 0.00011 0.00011 -2.15545 D21 -0.39407 0.00000 0.00000 -0.00023 -0.00023 -0.39430 D22 -0.85290 -0.00001 0.00000 -0.00025 -0.00025 -0.85315 D23 -2.14308 -0.00001 0.00000 -0.00038 -0.00038 -2.14346 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -2.07107 0.00000 0.00000 0.00000 0.00000 -2.07107 D26 -2.52990 0.00000 0.00000 -0.00002 -0.00002 -2.52993 D27 2.46311 0.00000 0.00000 -0.00016 -0.00016 2.46295 D28 -1.67700 0.00001 0.00000 0.00022 0.00022 -1.67677 D29 -3.09950 0.00000 0.00000 0.00007 0.00007 -3.09943 D30 2.72485 0.00000 0.00000 0.00005 0.00005 2.72491 D31 1.43468 0.00000 0.00000 -0.00008 -0.00008 1.43459 D32 -2.70542 0.00001 0.00000 0.00030 0.00030 -2.70513 D33 -2.02918 0.00000 0.00000 -0.00009 -0.00009 -2.02927 D34 -3.10255 0.00000 0.00000 0.00006 0.00006 -3.10249 D35 0.62552 0.00000 0.00000 -0.00051 -0.00051 0.62500 D36 -0.76261 -0.00001 0.00000 -0.00053 -0.00053 -0.76314 D37 -1.17394 -0.00001 0.00000 -0.00068 -0.00068 -1.17462 D38 -0.31752 0.00002 0.00000 0.00111 0.00111 -0.31640 D39 -2.87263 0.00002 0.00000 0.00054 0.00054 -2.87209 D40 2.02242 0.00001 0.00000 0.00052 0.00052 2.02295 D41 1.61109 0.00001 0.00000 0.00038 0.00038 1.61147 D42 -2.33994 0.00001 0.00000 0.00059 0.00059 -2.33935 D43 1.38812 0.00001 0.00000 0.00002 0.00002 1.38814 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.41134 0.00000 0.00000 -0.00015 -0.00015 -0.41148 D46 -1.98427 0.00001 0.00000 0.00054 0.00054 -1.98373 D47 1.74380 0.00001 0.00000 -0.00003 -0.00003 1.74377 D48 0.35567 0.00000 0.00000 -0.00005 -0.00005 0.35562 D49 -0.05566 0.00000 0.00000 -0.00019 -0.00019 -0.05586 D50 2.46308 0.00000 0.00000 -0.00013 -0.00013 2.46296 D51 1.43462 0.00000 0.00000 -0.00004 -0.00004 1.43458 D52 1.98450 -0.00001 0.00000 -0.00023 -0.00023 1.98427 D53 -2.14311 -0.00001 0.00000 -0.00036 -0.00036 -2.14347 D54 -1.67699 0.00001 0.00000 0.00023 0.00023 -1.67676 D55 -2.70545 0.00001 0.00000 0.00031 0.00031 -2.70513 D56 -2.15557 0.00000 0.00000 0.00013 0.00013 -2.15544 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07106 0.00000 0.00000 0.00001 0.00001 -2.07106 D59 -3.09952 0.00000 0.00000 0.00009 0.00009 -3.09944 D60 -2.54965 0.00000 0.00000 -0.00010 -0.00010 -2.54974 D61 -0.39407 0.00000 0.00000 -0.00023 -0.00023 -0.39430 D62 -2.52990 0.00000 0.00000 -0.00002 -0.00002 -2.52992 D63 2.72483 0.00000 0.00000 0.00007 0.00007 2.72489 D64 -3.00848 0.00000 0.00000 -0.00012 -0.00012 -3.00860 D65 -0.85291 -0.00001 0.00000 -0.00025 -0.00025 -0.85315 D66 -0.90307 0.00001 0.00000 0.00004 0.00004 -0.90303 D67 2.70542 -0.00001 0.00000 -0.00030 -0.00030 2.70512 D68 1.67699 -0.00001 0.00000 -0.00022 -0.00022 1.67677 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.15558 0.00000 0.00000 -0.00012 -0.00012 2.15546 D71 -1.43469 0.00000 0.00000 0.00009 0.00009 -1.43460 D72 -2.46311 0.00000 0.00000 0.00016 0.00016 -2.46295 D73 2.14309 0.00001 0.00000 0.00038 0.00038 2.14347 D74 -1.98452 0.00001 0.00000 0.00027 0.00027 -1.98426 D75 3.09948 0.00000 0.00000 -0.00007 -0.00007 3.09941 D76 2.07105 0.00000 0.00000 0.00001 0.00001 2.07106 D77 0.39407 0.00000 0.00000 0.00023 0.00023 0.39430 D78 2.54964 0.00000 0.00000 0.00011 0.00011 2.54976 D79 -2.72487 0.00000 0.00000 -0.00005 -0.00005 -2.72492 D80 2.52989 0.00000 0.00000 0.00002 0.00002 2.52991 D81 0.85290 0.00001 0.00000 0.00025 0.00025 0.85315 D82 3.00848 0.00000 0.00000 0.00013 0.00013 3.00861 D83 0.39407 0.00000 0.00000 0.00023 0.00023 0.39430 D84 0.85290 0.00001 0.00000 0.00025 0.00025 0.85315 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 2.14312 0.00001 0.00000 0.00036 0.00036 2.14347 D87 2.54966 0.00000 0.00000 0.00009 0.00009 2.54975 D88 3.00849 0.00000 0.00000 0.00011 0.00011 3.00860 D89 2.15559 0.00000 0.00000 -0.00013 -0.00013 2.15546 D90 -1.98448 0.00001 0.00000 0.00023 0.00023 -1.98426 D91 3.09951 0.00000 0.00000 -0.00009 -0.00009 3.09942 D92 -2.72484 0.00000 0.00000 -0.00006 -0.00006 -2.72491 D93 2.70544 -0.00001 0.00000 -0.00031 -0.00031 2.70513 D94 -1.43463 0.00000 0.00000 0.00005 0.00005 -1.43459 D95 2.07105 0.00000 0.00000 0.00000 0.00000 2.07104 D96 2.52988 0.00000 0.00000 0.00002 0.00002 2.52990 D97 1.67698 -0.00001 0.00000 -0.00023 -0.00023 1.67675 D98 -2.46309 0.00000 0.00000 0.00013 0.00013 -2.46296 D99 -2.02919 0.00000 0.00000 -0.00008 -0.00008 -2.02928 D100 -0.90306 0.00001 0.00000 0.00004 0.00004 -0.90302 D101 0.41132 0.00000 0.00000 0.00015 0.00015 0.41146 D102 0.05564 0.00000 0.00000 0.00020 0.00020 0.05583 D103 -1.61111 -0.00001 0.00000 -0.00038 -0.00038 -1.61148 D104 1.17393 0.00001 0.00000 0.00068 0.00068 1.17461 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -0.35568 0.00000 0.00000 0.00005 0.00005 -0.35563 D107 -2.02243 -0.00001 0.00000 -0.00052 -0.00052 -2.02295 D108 0.76261 0.00001 0.00000 0.00053 0.00053 0.76314 D109 -1.38814 -0.00001 0.00000 -0.00001 -0.00001 -1.38815 D110 -1.74382 -0.00001 0.00000 0.00004 0.00004 -1.74378 D111 2.87262 -0.00002 0.00000 -0.00054 -0.00054 2.87208 D112 -0.62553 0.00000 0.00000 0.00052 0.00052 -0.62501 D113 2.33993 -0.00001 0.00000 -0.00059 -0.00059 2.33934 D114 1.98425 -0.00001 0.00000 -0.00054 -0.00054 1.98372 D115 0.31751 -0.00002 0.00000 -0.00111 -0.00111 0.31640 D116 3.10254 0.00000 0.00000 -0.00006 -0.00006 3.10249 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 -0.41135 0.00000 0.00000 -0.00014 -0.00014 -0.41148 D119 -2.33984 0.00001 0.00000 0.00054 0.00054 -2.33930 D120 1.38813 0.00001 0.00000 -0.00001 -0.00001 1.38812 D121 0.35567 0.00000 0.00000 -0.00005 -0.00005 0.35563 D122 -0.05567 0.00000 0.00000 -0.00018 -0.00018 -0.05585 D123 -1.98416 0.00001 0.00000 0.00049 0.00049 -1.98367 D124 1.74381 0.00001 0.00000 -0.00006 -0.00006 1.74375 D125 -0.76261 -0.00001 0.00000 -0.00053 -0.00053 -0.76314 D126 -1.17396 -0.00001 0.00000 -0.00067 -0.00067 -1.17462 D127 -3.10245 0.00000 0.00000 0.00001 0.00001 -3.10244 D128 0.62552 0.00000 0.00000 -0.00054 -0.00054 0.62498 D129 2.02243 0.00001 0.00000 0.00052 0.00052 2.02295 D130 1.61108 0.00001 0.00000 0.00038 0.00038 1.61147 D131 -0.31741 0.00002 0.00000 0.00106 0.00106 -0.31635 D132 -2.87262 0.00002 0.00000 0.00051 0.00051 -2.87212 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-2.833882D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0199 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3915 -DE/DX = 0.0 ! ! R6 R(1,11) 2.457 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3915 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7767 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4569 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6767 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7767 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6767 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7767 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,12) 2.6767 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0199 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4569 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3915 -DE/DX = 0.0 ! ! R23 R(7,14) 2.457 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7767 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3915 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8183 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8757 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6545 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2338 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.9984 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5402 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.098 -DE/DX = 0.0 ! ! A8 A(3,1,12) 131.0846 -DE/DX = 0.0 ! ! A9 A(4,1,11) 127.3453 -DE/DX = 0.0 ! ! A10 A(4,1,12) 83.7836 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.5958 -DE/DX = 0.0 ! ! A12 A(10,1,12) 49.2424 -DE/DX = 0.0 ! ! A13 A(11,1,12) 48.7982 -DE/DX = 0.0 ! ! A14 A(1,4,5) 118.1689 -DE/DX = 0.0 ! ! A15 A(1,4,6) 120.5076 -DE/DX = 0.0 ! ! A16 A(1,4,14) 96.2164 -DE/DX = 0.0 ! ! A17 A(1,4,16) 106.9302 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.1707 -DE/DX = 0.0 ! ! A19 A(5,4,9) 109.3508 -DE/DX = 0.0 ! ! A20 A(5,4,10) 86.7504 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.3514 -DE/DX = 0.0 ! ! A22 A(5,4,16) 86.751 -DE/DX = 0.0 ! ! A23 A(6,4,9) 96.2166 -DE/DX = 0.0 ! ! A24 A(6,4,10) 106.931 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5705 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4616 -DE/DX = 0.0 ! ! A27 A(10,4,14) 59.462 -DE/DX = 0.0 ! ! A28 A(10,4,16) 54.822 -DE/DX = 0.0 ! ! A29 A(4,6,7) 118.9974 -DE/DX = 0.0 ! ! A30 A(4,6,8) 118.8769 -DE/DX = 0.0 ! ! A31 A(4,6,12) 83.7834 -DE/DX = 0.0 ! ! A32 A(4,6,15) 127.3461 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8157 -DE/DX = 0.0 ! ! A34 A(7,6,12) 131.0904 -DE/DX = 0.0 ! ! A35 A(7,6,15) 87.1022 -DE/DX = 0.0 ! ! A36 A(7,6,16) 85.5468 -DE/DX = 0.0 ! ! A37 A(8,6,15) 82.2321 -DE/DX = 0.0 ! ! A38 A(8,6,16) 122.6536 -DE/DX = 0.0 ! ! A39 A(12,6,15) 48.7993 -DE/DX = 0.0 ! ! A40 A(12,6,16) 49.2419 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5973 -DE/DX = 0.0 ! ! A42 A(2,9,3) 43.5972 -DE/DX = 0.0 ! ! A43 A(2,9,4) 49.2419 -DE/DX = 0.0 ! ! A44 A(2,9,10) 122.6537 -DE/DX = 0.0 ! ! A45 A(2,9,11) 85.5463 -DE/DX = 0.0 ! ! A46 A(3,9,4) 48.7991 -DE/DX = 0.0 ! ! A47 A(3,9,10) 82.232 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.1026 -DE/DX = 0.0 ! ! A49 A(3,9,12) 127.3462 -DE/DX = 0.0 ! ! A50 A(4,9,11) 131.0903 -DE/DX = 0.0 ! ! A51 A(4,9,12) 83.7832 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8157 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8769 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.9972 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5706 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4621 -DE/DX = 0.0 ! ! A57 A(1,12,13) 109.3515 -DE/DX = 0.0 ! ! A58 A(1,12,14) 96.2162 -DE/DX = 0.0 ! ! A59 A(2,12,6) 59.4616 -DE/DX = 0.0 ! ! A60 A(2,12,8) 54.822 -DE/DX = 0.0 ! ! A61 A(2,12,13) 86.7512 -DE/DX = 0.0 ! ! A62 A(2,12,14) 106.9302 -DE/DX = 0.0 ! ! A63 A(6,12,9) 96.2168 -DE/DX = 0.0 ! ! A64 A(6,12,13) 109.3505 -DE/DX = 0.0 ! ! A65 A(8,12,9) 106.9311 -DE/DX = 0.0 ! ! A66 A(8,12,13) 86.75 -DE/DX = 0.0 ! ! A67 A(9,12,13) 118.1706 -DE/DX = 0.0 ! ! A68 A(9,12,14) 120.5076 -DE/DX = 0.0 ! ! A69 A(13,12,14) 118.1691 -DE/DX = 0.0 ! ! A70 A(4,14,7) 48.7983 -DE/DX = 0.0 ! ! A71 A(4,14,8) 49.2425 -DE/DX = 0.0 ! ! A72 A(4,14,12) 83.7838 -DE/DX = 0.0 ! ! A73 A(4,14,15) 131.0847 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.5959 -DE/DX = 0.0 ! ! A75 A(7,14,12) 127.3452 -DE/DX = 0.0 ! ! A76 A(7,14,15) 87.0976 -DE/DX = 0.0 ! ! A77 A(7,14,16) 82.234 -DE/DX = 0.0 ! ! A78 A(8,14,15) 85.5406 -DE/DX = 0.0 ! ! A79 A(8,14,16) 122.6544 -DE/DX = 0.0 ! ! A80 A(12,14,15) 118.9986 -DE/DX = 0.0 ! ! A81 A(12,14,16) 118.8757 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8183 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5884 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8406 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -79.5352 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -99.9141 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.1856 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7567 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 134.0621 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 113.6831 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -92.3093 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 67.2618 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) 23.5672 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) 3.1883 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -115.8766 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 43.6944 -DE/DX = 0.0 ! ! D15 D(12,1,4,14) -0.0002 -DE/DX = 0.0 ! ! D16 D(12,1,4,16) -20.3791 -DE/DX = 0.0 ! ! D17 D(3,1,12,6) -146.0833 -DE/DX = 0.0 ! ! D18 D(3,1,12,8) -172.3725 -DE/DX = 0.0 ! ! D19 D(3,1,12,13) 113.7059 -DE/DX = 0.0 ! ! D20 D(3,1,12,14) -123.5045 -DE/DX = 0.0 ! ! D21 D(4,1,12,6) -22.5785 -DE/DX = 0.0 ! ! D22 D(4,1,12,8) -48.8677 -DE/DX = 0.0 ! ! D23 D(4,1,12,13) -122.7893 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) 0.0003 -DE/DX = 0.0 ! ! D25 D(10,1,12,6) -118.6636 -DE/DX = 0.0 ! ! D26 D(10,1,12,8) -144.9529 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) 141.1255 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) -96.0848 -DE/DX = 0.0 ! ! D29 D(11,1,12,6) -177.5882 -DE/DX = 0.0 ! ! D30 D(11,1,12,8) 156.1226 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) 82.201 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) -155.0094 -DE/DX = 0.0 ! ! D33 D(1,2,9,12) -116.2634 -DE/DX = 0.0 ! ! D34 D(1,4,6,7) -177.7631 -DE/DX = 0.0 ! ! D35 D(1,4,6,8) 35.8395 -DE/DX = 0.0 ! ! D36 D(1,4,6,12) -43.6943 -DE/DX = 0.0 ! ! D37 D(1,4,6,15) -67.262 -DE/DX = 0.0 ! ! D38 D(5,4,6,7) -18.1924 -DE/DX = 0.0 ! ! D39 D(5,4,6,8) -164.5898 -DE/DX = 0.0 ! ! D40 D(5,4,6,12) 115.8764 -DE/DX = 0.0 ! ! D41 D(5,4,6,15) 92.3087 -DE/DX = 0.0 ! ! D42 D(9,4,6,7) -134.0689 -DE/DX = 0.0 ! ! D43 D(9,4,6,8) 79.5337 -DE/DX = 0.0 ! ! D44 D(9,4,6,12) -0.0001 -DE/DX = 0.0 ! ! D45 D(9,4,6,15) -23.5678 -DE/DX = 0.0 ! ! D46 D(10,4,6,7) -113.6903 -DE/DX = 0.0 ! ! D47 D(10,4,6,8) 99.9123 -DE/DX = 0.0 ! ! D48 D(10,4,6,12) 20.3785 -DE/DX = 0.0 ! ! D49 D(10,4,6,15) -3.1892 -DE/DX = 0.0 ! ! D50 D(5,4,9,2) 141.1243 -DE/DX = 0.0 ! ! D51 D(5,4,9,3) 82.1979 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) 113.7036 -DE/DX = 0.0 ! ! D53 D(5,4,9,12) -122.7911 -DE/DX = 0.0 ! ! D54 D(6,4,9,2) -96.0843 -DE/DX = 0.0 ! ! D55 D(6,4,9,3) -155.0107 -DE/DX = 0.0 ! ! D56 D(6,4,9,11) -123.5051 -DE/DX = 0.0 ! ! D57 D(6,4,9,12) 0.0003 -DE/DX = 0.0 ! ! D58 D(14,4,9,2) -118.6632 -DE/DX = 0.0 ! ! D59 D(14,4,9,3) -177.5896 -DE/DX = 0.0 ! ! D60 D(14,4,9,11) -146.0839 -DE/DX = 0.0 ! ! D61 D(14,4,9,12) -22.5786 -DE/DX = 0.0 ! ! D62 D(16,4,9,2) -144.9526 -DE/DX = 0.0 ! ! D63 D(16,4,9,3) 156.1211 -DE/DX = 0.0 ! ! D64 D(16,4,9,11) -172.3733 -DE/DX = 0.0 ! ! D65 D(16,4,9,12) -48.868 -DE/DX = 0.0 ! ! D66 D(9,4,10,1) -51.7419 -DE/DX = 0.0 ! ! D67 D(1,4,14,7) 155.0091 -DE/DX = 0.0 ! ! D68 D(1,4,14,8) 96.0845 -DE/DX = 0.0 ! ! D69 D(1,4,14,12) 0.0003 -DE/DX = 0.0 ! ! D70 D(1,4,14,15) 123.5057 -DE/DX = 0.0 ! ! D71 D(5,4,14,7) -82.2014 -DE/DX = 0.0 ! ! D72 D(5,4,14,8) -141.126 -DE/DX = 0.0 ! ! D73 D(5,4,14,12) 122.7898 -DE/DX = 0.0 ! ! D74 D(5,4,14,15) -113.7048 -DE/DX = 0.0 ! ! D75 D(9,4,14,7) 177.5873 -DE/DX = 0.0 ! ! D76 D(9,4,14,8) 118.6627 -DE/DX = 0.0 ! ! D77 D(9,4,14,12) 22.5785 -DE/DX = 0.0 ! ! D78 D(9,4,14,15) 146.0839 -DE/DX = 0.0 ! ! D79 D(10,4,14,7) -156.1236 -DE/DX = 0.0 ! ! D80 D(10,4,14,8) 144.9518 -DE/DX = 0.0 ! ! D81 D(10,4,14,12) 48.8677 -DE/DX = 0.0 ! ! D82 D(10,4,14,15) 172.373 -DE/DX = 0.0 ! ! D83 D(4,6,12,1) 22.5786 -DE/DX = 0.0 ! ! D84 D(4,6,12,2) 48.8678 -DE/DX = 0.0 ! ! D85 D(4,6,12,9) 0.0003 -DE/DX = 0.0 ! ! D86 D(4,6,12,13) 122.7914 -DE/DX = 0.0 ! ! D87 D(7,6,12,1) 146.0845 -DE/DX = 0.0 ! ! D88 D(7,6,12,2) 172.3738 -DE/DX = 0.0 ! ! D89 D(7,6,12,9) 123.5062 -DE/DX = 0.0 ! ! D90 D(7,6,12,13) -113.7026 -DE/DX = 0.0 ! ! D91 D(15,6,12,1) 177.5887 -DE/DX = 0.0 ! ! D92 D(15,6,12,2) -156.1221 -DE/DX = 0.0 ! ! D93 D(15,6,12,9) 155.0104 -DE/DX = 0.0 ! ! D94 D(15,6,12,13) -82.1985 -DE/DX = 0.0 ! ! D95 D(16,6,12,1) 118.6623 -DE/DX = 0.0 ! ! D96 D(16,6,12,2) 144.9515 -DE/DX = 0.0 ! ! D97 D(16,6,12,9) 96.084 -DE/DX = 0.0 ! ! D98 D(16,6,12,13) -141.1249 -DE/DX = 0.0 ! ! D99 D(14,6,16,4) -116.2642 -DE/DX = 0.0 ! ! D100 D(6,8,12,14) -51.7413 -DE/DX = 0.0 ! ! D101 D(3,9,12,6) 23.5667 -DE/DX = 0.0 ! ! D102 D(3,9,12,8) 3.1878 -DE/DX = 0.0 ! ! D103 D(3,9,12,13) -92.3096 -DE/DX = 0.0 ! ! D104 D(3,9,12,14) 67.2611 -DE/DX = 0.0 ! ! D105 D(4,9,12,6) -0.0001 -DE/DX = 0.0 ! ! D106 D(4,9,12,8) -20.379 -DE/DX = 0.0 ! ! D107 D(4,9,12,13) -115.8764 -DE/DX = 0.0 ! ! D108 D(4,9,12,14) 43.6943 -DE/DX = 0.0 ! ! D109 D(10,9,12,6) -79.5347 -DE/DX = 0.0 ! ! D110 D(10,9,12,8) -99.9135 -DE/DX = 0.0 ! ! D111 D(10,9,12,13) 164.589 -DE/DX = 0.0 ! ! D112 D(10,9,12,14) -35.8402 -DE/DX = 0.0 ! ! D113 D(11,9,12,6) 134.0682 -DE/DX = 0.0 ! ! D114 D(11,9,12,8) 113.6894 -DE/DX = 0.0 ! ! D115 D(11,9,12,13) 18.192 -DE/DX = 0.0 ! ! D116 D(11,9,12,14) 177.7627 -DE/DX = 0.0 ! ! D117 D(1,12,14,4) -0.0002 -DE/DX = 0.0 ! ! D118 D(1,12,14,7) -23.5684 -DE/DX = 0.0 ! ! D119 D(1,12,14,15) -134.0627 -DE/DX = 0.0 ! ! D120 D(1,12,14,16) 79.5341 -DE/DX = 0.0 ! ! D121 D(2,12,14,4) 20.3786 -DE/DX = 0.0 ! ! D122 D(2,12,14,7) -3.1897 -DE/DX = 0.0 ! ! D123 D(2,12,14,15) -113.684 -DE/DX = 0.0 ! ! D124 D(2,12,14,16) 99.9129 -DE/DX = 0.0 ! ! D125 D(9,12,14,4) -43.6946 -DE/DX = 0.0 ! ! D126 D(9,12,14,7) -67.2628 -DE/DX = 0.0 ! ! D127 D(9,12,14,15) -177.7571 -DE/DX = 0.0 ! ! D128 D(9,12,14,16) 35.8397 -DE/DX = 0.0 ! ! D129 D(13,12,14,4) 115.8765 -DE/DX = 0.0 ! ! D130 D(13,12,14,7) 92.3082 -DE/DX = 0.0 ! ! D131 D(13,12,14,15) -18.1861 -DE/DX = 0.0 ! ! D132 D(13,12,14,16) -164.5893 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982153 1.206238 0.235455 2 1 0 -0.850652 1.278293 1.299158 3 1 0 -1.296224 2.125699 -0.226821 4 6 0 -1.406255 -0.000019 -0.307956 5 1 0 -1.775107 -0.000005 -1.318630 6 6 0 -0.982131 -1.206264 0.235454 7 1 0 -1.296279 -2.125725 -0.226773 8 1 0 -0.850604 -1.278332 1.299159 9 6 0 0.982134 1.206266 -0.235448 10 1 0 0.850620 1.278344 -1.299154 11 1 0 1.296280 2.125721 0.226792 12 6 0 1.406255 0.000015 0.307957 13 1 0 1.775106 -0.000002 1.318631 14 6 0 0.982151 -1.206237 -0.235462 15 1 0 1.296223 -2.125703 0.226803 16 1 0 0.850637 -1.278281 -1.299163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074220 0.000000 3 H 1.075987 1.801456 0.000000 4 C 1.389322 2.127344 2.130109 0.000000 5 H 2.121081 3.056384 2.437210 1.075878 0.000000 6 C 2.412503 2.705879 3.378510 1.389318 2.121096 7 H 3.378507 3.756912 4.251423 2.130097 2.437234 8 H 2.705894 2.556625 3.756943 2.127358 3.056411 9 C 2.019944 2.391507 2.456898 2.676712 3.198555 10 H 2.391503 3.105729 2.544966 2.776720 2.920445 11 H 2.456986 2.545077 2.631890 3.479716 4.042334 12 C 2.676701 2.776707 3.479643 2.879161 3.573073 13 H 3.198556 2.920448 4.042288 3.573072 4.422574 14 C 3.146473 3.447769 4.036442 2.676696 3.198550 15 H 4.036447 4.164877 5.000097 3.479639 4.042279 16 H 3.447754 4.022651 4.164853 2.776690 2.920427 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074226 1.801436 0.000000 9 C 3.146488 4.036509 3.447778 0.000000 10 H 3.447793 4.164956 4.022684 1.074227 0.000000 11 H 4.036503 5.000187 4.164932 1.075988 1.801436 12 C 2.676706 3.479712 2.776701 1.389319 2.127360 13 H 3.198546 4.042323 2.920421 2.121096 3.056410 14 C 2.019942 2.456985 2.391495 2.412503 2.705898 15 H 2.456896 2.631881 2.544966 3.378512 3.756945 16 H 2.391500 2.545079 3.105720 2.705874 2.556625 11 12 13 14 15 11 H 0.000000 12 C 2.130095 0.000000 13 H 2.437229 1.075878 0.000000 14 C 3.378505 1.389321 2.121081 0.000000 15 H 4.251423 2.130110 2.437216 1.075987 0.000000 16 H 3.756909 2.127343 3.056385 1.074219 1.801456 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 -0.976578 -1.206426 -0.256721 2 1 0 -0.822006 -1.278448 -1.317319 3 1 0 -1.300431 -2.125951 0.198627 4 6 0 -1.412608 -0.000255 0.277361 5 1 0 -1.803310 -0.000347 1.279791 6 6 0 -0.977022 1.206076 -0.256712 7 1 0 -1.301307 2.125473 0.198591 8 1 0 -0.822452 1.278177 -1.317312 9 6 0 0.977026 -1.206078 0.256706 10 1 0 0.822469 -1.278189 1.317307 11 1 0 1.301308 -2.125468 -0.198609 12 6 0 1.412608 0.000259 -0.277361 13 1 0 1.803309 0.000355 -1.279792 14 6 0 0.976575 1.206425 0.256728 15 1 0 1.300429 2.125955 -0.198608 16 1 0 0.821990 1.278436 1.317324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904691 4.0347187 2.4718282 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77696 1.95874 2.00076 2.28259 2.30806 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373441 0.397047 0.387648 0.438452 -0.042443 -0.112798 2 H 0.397047 0.474411 -0.024074 -0.049701 0.002277 0.000551 3 H 0.387648 -0.024074 0.471736 -0.044481 -0.002382 0.003386 4 C 0.438452 -0.049701 -0.044481 5.303552 0.407689 0.438452 5 H -0.042443 0.002277 -0.002382 0.407689 0.468938 -0.042440 6 C -0.112798 0.000551 0.003386 0.438452 -0.042440 5.373436 7 H 0.003386 -0.000042 -0.000062 -0.044481 -0.002382 0.387649 8 H 0.000551 0.001855 -0.000042 -0.049699 0.002277 0.397046 9 C 0.093274 -0.021049 -0.010561 -0.055842 0.000219 -0.018448 10 H -0.021050 0.000964 -0.000567 -0.006386 0.000401 0.000462 11 H -0.010558 -0.000567 -0.000291 0.001084 -0.000017 0.000187 12 C -0.055846 -0.006386 0.001084 -0.052676 0.000011 -0.055843 13 H 0.000218 0.000401 -0.000017 0.000011 0.000004 0.000218 14 C -0.018450 0.000461 0.000187 -0.055847 0.000218 0.093273 15 H 0.000187 -0.000011 0.000000 0.001084 -0.000017 -0.010561 16 H 0.000461 -0.000005 -0.000011 -0.006386 0.000401 -0.021049 7 8 9 10 11 12 1 C 0.003386 0.000551 0.093274 -0.021050 -0.010558 -0.055846 2 H -0.000042 0.001855 -0.021049 0.000964 -0.000567 -0.006386 3 H -0.000062 -0.000042 -0.010561 -0.000567 -0.000291 0.001084 4 C -0.044481 -0.049699 -0.055842 -0.006386 0.001084 -0.052676 5 H -0.002382 0.002277 0.000219 0.000401 -0.000017 0.000011 6 C 0.387649 0.397046 -0.018448 0.000462 0.000187 -0.055843 7 H 0.471740 -0.024077 0.000187 -0.000011 0.000000 0.001084 8 H -0.024077 0.474417 0.000462 -0.000005 -0.000011 -0.006386 9 C 0.000187 0.000462 5.373432 0.397046 0.387649 0.438452 10 H -0.000011 -0.000005 0.397046 0.474417 -0.024077 -0.049698 11 H 0.000000 -0.000011 0.387649 -0.024077 0.471741 -0.044482 12 C 0.001084 -0.006386 0.438452 -0.049698 -0.044482 5.303553 13 H -0.000017 0.000401 -0.042440 0.002277 -0.002382 0.407689 14 C -0.010558 -0.021051 -0.112798 0.000551 0.003386 0.438453 15 H -0.000291 -0.000567 0.003386 -0.000042 -0.000062 -0.044480 16 H -0.000567 0.000964 0.000551 0.001855 -0.000042 -0.049701 13 14 15 16 1 C 0.000218 -0.018450 0.000187 0.000461 2 H 0.000401 0.000461 -0.000011 -0.000005 3 H -0.000017 0.000187 0.000000 -0.000011 4 C 0.000011 -0.055847 0.001084 -0.006386 5 H 0.000004 0.000218 -0.000017 0.000401 6 C 0.000218 0.093273 -0.010561 -0.021049 7 H -0.000017 -0.010558 -0.000291 -0.000567 8 H 0.000401 -0.021051 -0.000567 0.000964 9 C -0.042440 -0.112798 0.003386 0.000551 10 H 0.002277 0.000551 -0.000042 0.001855 11 H -0.002382 0.003386 -0.000062 -0.000042 12 C 0.407689 0.438453 -0.044480 -0.049701 13 H 0.468938 -0.042443 -0.002382 0.002277 14 C -0.042443 5.373444 0.387648 0.397048 15 H -0.002382 0.387648 0.471735 -0.024074 16 H 0.002277 0.397048 -0.024074 0.474411 Mulliken atomic charges: 1 1 C -0.433521 2 H 0.223867 3 H 0.218446 4 C -0.224826 5 H 0.207244 6 C -0.433519 7 H 0.218443 8 H 0.223865 9 C -0.433518 10 H 0.223865 11 H 0.218442 12 C -0.224826 13 H 0.207244 14 C -0.433522 15 H 0.218447 16 H 0.223868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008792 4 C -0.017581 6 C 0.008789 9 C 0.008789 12 C -0.017581 14 C 0.008793 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3848 YY= -35.6400 ZZ= -36.8779 XY= -0.0019 XZ= -2.0267 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4172 YY= 3.3276 ZZ= 2.0896 XY= -0.0019 XZ= -2.0267 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6215 YYYY= -308.2513 ZZZZ= -86.4864 XXXY= -0.0132 XXXZ= -13.2152 YYYX= -0.0048 YYYZ= -0.0037 ZZZX= -2.6616 ZZZY= -0.0008 XXYY= -111.4666 XXZZ= -73.4697 YYZZ= -68.8282 XXYZ= -0.0012 YYXZ= -4.0317 ZZXY= -0.0002 N-N= 2.317676749793D+02 E-N=-1.001875626370D+03 KE= 2.312270632899D+02 1|1|UNPC-CHWS-271|FTS|RHF|3-21G|C6H10|KM1710|29-Nov-2012|0||# opt=(ts, modredundant) freq rhf/3-21g scrf=check||Title Card Required||0,1|C,-0 .9821533266,1.2062384307,0.235455411|H,-0.8506516817,1.2782931771,1.29 91578968|H,-1.2962244033,2.1256985327,-0.2268213113|C,-1.4062554414,-0 .0000188268,-0.3079564246|H,-1.7751071848,-0.0000054997,-1.3186304517| C,-0.9821309305,-1.2062644534,0.2354536996|H,-1.2962788183,-2.12572477 09,-0.2267733264|H,-0.8506038229,-1.2783320775,1.2991591339|C,0.982134 077,1.2062661984,-0.2354475682|H,0.8506202123,1.2783440417,-1.29915426 99|H,1.2962800473,2.1257208953,0.2267919765|C,1.4062552793,0.000015348 9,0.30795659|H,1.7751058058,-0.0000015826,1.3186310703|C,0.9821507949, -1.2062366406,-0.2354618472|H,1.2962228714,-2.1257025293,0.2268025916| H,0.8506365285,-1.2782807551,-1.299163146||Version=EM64W-G09RevC.01|St ate=1-A|HF=-231.619322|RMSD=2.122e-009|RMSF=5.471e-005|Dipole=0.,-0.00 00024,0.|Quadrupole=-4.0903258,2.4739568,1.6163689,0.0001444,1.3842833 ,-0.0001913|PG=C01 [X(C6H10)]||@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 15:04:55 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: \\ic.ac.uk\homes\km1710\Desktop\M3\Allyl\KM_CH_OP3.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9821533266,1.2062384307,0.235455411 H,0,-0.8506516817,1.2782931771,1.2991578968 H,0,-1.2962244033,2.1256985327,-0.2268213113 C,0,-1.4062554414,-0.0000188268,-0.3079564246 H,0,-1.7751071848,-0.0000054997,-1.3186304517 C,0,-0.9821309305,-1.2062644534,0.2354536996 H,0,-1.2962788183,-2.1257247709,-0.2267733264 H,0,-0.8506038229,-1.2783320775,1.2991591339 C,0,0.982134077,1.2062661984,-0.2354475682 H,0,0.8506202123,1.2783440417,-1.2991542699 H,0,1.2962800473,2.1257208953,0.2267919765 C,0,1.4062552793,0.0000153489,0.30795659 H,0,1.7751058058,-0.0000015826,1.3186310703 C,0,0.9821507949,-1.2062366406,-0.2354618472 H,0,1.2962228714,-2.1257025293,0.2268025916 H,0,0.8506365285,-1.2782807551,-1.299163146 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0199 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3915 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.457 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6767 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3915 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.7767 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4569 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6767 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7767 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.6767 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.7767 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.6767 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0199 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.4569 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.3915 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.457 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.7767 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.3915 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8183 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8757 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.6545 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2338 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.9984 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.5402 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.098 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 131.0846 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 127.3453 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 83.7836 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 43.5958 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 49.2424 calculate D2E/DX2 analytically ! ! A13 A(11,1,12) 48.7982 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 118.1689 calculate D2E/DX2 analytically ! ! A15 A(1,4,6) 120.5076 calculate D2E/DX2 analytically ! ! A16 A(1,4,14) 96.2164 calculate D2E/DX2 analytically ! ! A17 A(1,4,16) 106.9302 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 118.1707 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 109.3508 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 86.7504 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 109.3514 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 86.751 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 96.2166 calculate D2E/DX2 analytically ! ! A24 A(6,4,10) 106.931 calculate D2E/DX2 analytically ! ! A25 A(9,4,14) 53.5705 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 59.4616 calculate D2E/DX2 analytically ! ! A27 A(10,4,14) 59.462 calculate D2E/DX2 analytically ! ! A28 A(10,4,16) 54.822 calculate D2E/DX2 analytically ! ! A29 A(4,6,7) 118.9974 calculate D2E/DX2 analytically ! ! A30 A(4,6,8) 118.8769 calculate D2E/DX2 analytically ! ! A31 A(4,6,12) 83.7834 calculate D2E/DX2 analytically ! ! A32 A(4,6,15) 127.3461 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 113.8157 calculate D2E/DX2 analytically ! ! A34 A(7,6,12) 131.0904 calculate D2E/DX2 analytically ! ! A35 A(7,6,15) 87.1022 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 85.5468 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 82.2321 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 122.6536 calculate D2E/DX2 analytically ! ! A39 A(12,6,15) 48.7993 calculate D2E/DX2 analytically ! ! A40 A(12,6,16) 49.2419 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 43.5973 calculate D2E/DX2 analytically ! ! A42 A(2,9,3) 43.5972 calculate D2E/DX2 analytically ! ! A43 A(2,9,4) 49.2419 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 122.6537 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 85.5463 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 48.7991 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 82.232 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 87.1026 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 127.3462 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 131.0903 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 83.7832 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.8157 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8769 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 118.9972 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 53.5706 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 59.4621 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 109.3515 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 96.2162 calculate D2E/DX2 analytically ! ! A59 A(2,12,6) 59.4616 calculate D2E/DX2 analytically ! ! A60 A(2,12,8) 54.822 calculate D2E/DX2 analytically ! ! A61 A(2,12,13) 86.7512 calculate D2E/DX2 analytically ! ! A62 A(2,12,14) 106.9302 calculate D2E/DX2 analytically ! ! A63 A(6,12,9) 96.2168 calculate D2E/DX2 analytically ! ! A64 A(6,12,13) 109.3505 calculate D2E/DX2 analytically ! ! A65 A(8,12,9) 106.9311 calculate D2E/DX2 analytically ! ! A66 A(8,12,13) 86.75 calculate D2E/DX2 analytically ! ! A67 A(9,12,13) 118.1706 calculate D2E/DX2 analytically ! ! A68 A(9,12,14) 120.5076 calculate D2E/DX2 analytically ! ! A69 A(13,12,14) 118.1691 calculate D2E/DX2 analytically ! ! A70 A(4,14,7) 48.7983 calculate D2E/DX2 analytically ! ! A71 A(4,14,8) 49.2425 calculate D2E/DX2 analytically ! ! A72 A(4,14,12) 83.7838 calculate D2E/DX2 analytically ! ! A73 A(4,14,15) 131.0847 calculate D2E/DX2 analytically ! ! A74 A(7,14,8) 43.5959 calculate D2E/DX2 analytically ! ! A75 A(7,14,12) 127.3452 calculate D2E/DX2 analytically ! ! A76 A(7,14,15) 87.0976 calculate D2E/DX2 analytically ! ! A77 A(7,14,16) 82.234 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 85.5406 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 122.6544 calculate D2E/DX2 analytically ! ! A80 A(12,14,15) 118.9986 calculate D2E/DX2 analytically ! ! A81 A(12,14,16) 118.8757 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 113.8183 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5884 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8406 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -79.5352 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -99.9141 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 18.1856 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 177.7567 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) 134.0621 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 113.6831 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -92.3093 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 67.2618 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) 23.5672 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) 3.1883 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) -115.8766 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) 43.6944 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,14) -0.0002 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,16) -20.3791 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,6) -146.0833 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,8) -172.3725 calculate D2E/DX2 analytically ! ! D19 D(3,1,12,13) 113.7059 calculate D2E/DX2 analytically ! ! D20 D(3,1,12,14) -123.5045 calculate D2E/DX2 analytically ! ! D21 D(4,1,12,6) -22.5785 calculate D2E/DX2 analytically ! ! D22 D(4,1,12,8) -48.8677 calculate D2E/DX2 analytically ! ! D23 D(4,1,12,13) -122.7893 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,14) 0.0003 calculate D2E/DX2 analytically ! ! D25 D(10,1,12,6) -118.6636 calculate D2E/DX2 analytically ! ! D26 D(10,1,12,8) -144.9529 calculate D2E/DX2 analytically ! ! D27 D(10,1,12,13) 141.1255 calculate D2E/DX2 analytically ! ! D28 D(10,1,12,14) -96.0848 calculate D2E/DX2 analytically ! ! D29 D(11,1,12,6) -177.5882 calculate D2E/DX2 analytically ! ! D30 D(11,1,12,8) 156.1226 calculate D2E/DX2 analytically ! ! D31 D(11,1,12,13) 82.201 calculate D2E/DX2 analytically ! ! D32 D(11,1,12,14) -155.0094 calculate D2E/DX2 analytically ! ! D33 D(1,2,9,12) -116.2634 calculate D2E/DX2 analytically ! ! D34 D(1,4,6,7) -177.7631 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,8) 35.8395 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,12) -43.6943 calculate D2E/DX2 analytically ! ! D37 D(1,4,6,15) -67.262 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,7) -18.1924 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,8) -164.5898 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,12) 115.8764 calculate D2E/DX2 analytically ! ! D41 D(5,4,6,15) 92.3087 calculate D2E/DX2 analytically ! ! D42 D(9,4,6,7) -134.0689 calculate D2E/DX2 analytically ! ! D43 D(9,4,6,8) 79.5337 calculate D2E/DX2 analytically ! ! D44 D(9,4,6,12) -0.0001 calculate D2E/DX2 analytically ! ! D45 D(9,4,6,15) -23.5678 calculate D2E/DX2 analytically ! ! D46 D(10,4,6,7) -113.6903 calculate D2E/DX2 analytically ! ! D47 D(10,4,6,8) 99.9123 calculate D2E/DX2 analytically ! ! D48 D(10,4,6,12) 20.3785 calculate D2E/DX2 analytically ! ! D49 D(10,4,6,15) -3.1892 calculate D2E/DX2 analytically ! ! D50 D(5,4,9,2) 141.1243 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,3) 82.1979 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,11) 113.7036 calculate D2E/DX2 analytically ! ! D53 D(5,4,9,12) -122.7911 calculate D2E/DX2 analytically ! ! D54 D(6,4,9,2) -96.0843 calculate D2E/DX2 analytically ! ! D55 D(6,4,9,3) -155.0107 calculate D2E/DX2 analytically ! ! D56 D(6,4,9,11) -123.5051 calculate D2E/DX2 analytically ! ! D57 D(6,4,9,12) 0.0003 calculate D2E/DX2 analytically ! ! D58 D(14,4,9,2) -118.6632 calculate D2E/DX2 analytically ! ! D59 D(14,4,9,3) -177.5896 calculate D2E/DX2 analytically ! ! D60 D(14,4,9,11) -146.0839 calculate D2E/DX2 analytically ! ! D61 D(14,4,9,12) -22.5786 calculate D2E/DX2 analytically ! ! D62 D(16,4,9,2) -144.9526 calculate D2E/DX2 analytically ! ! D63 D(16,4,9,3) 156.1211 calculate D2E/DX2 analytically ! ! D64 D(16,4,9,11) -172.3733 calculate D2E/DX2 analytically ! ! D65 D(16,4,9,12) -48.868 calculate D2E/DX2 analytically ! ! D66 D(9,4,10,1) -51.7419 calculate D2E/DX2 analytically ! ! D67 D(1,4,14,7) 155.0091 calculate D2E/DX2 analytically ! ! D68 D(1,4,14,8) 96.0845 calculate D2E/DX2 analytically ! ! D69 D(1,4,14,12) 0.0003 calculate D2E/DX2 analytically ! ! D70 D(1,4,14,15) 123.5057 calculate D2E/DX2 analytically ! ! D71 D(5,4,14,7) -82.2014 calculate D2E/DX2 analytically ! ! D72 D(5,4,14,8) -141.126 calculate D2E/DX2 analytically ! ! D73 D(5,4,14,12) 122.7898 calculate D2E/DX2 analytically ! ! D74 D(5,4,14,15) -113.7048 calculate D2E/DX2 analytically ! ! D75 D(9,4,14,7) 177.5873 calculate D2E/DX2 analytically ! ! D76 D(9,4,14,8) 118.6627 calculate D2E/DX2 analytically ! ! D77 D(9,4,14,12) 22.5785 calculate D2E/DX2 analytically ! ! D78 D(9,4,14,15) 146.0839 calculate D2E/DX2 analytically ! ! D79 D(10,4,14,7) -156.1236 calculate D2E/DX2 analytically ! ! D80 D(10,4,14,8) 144.9518 calculate D2E/DX2 analytically ! ! D81 D(10,4,14,12) 48.8677 calculate D2E/DX2 analytically ! ! D82 D(10,4,14,15) 172.373 calculate D2E/DX2 analytically ! ! D83 D(4,6,12,1) 22.5786 calculate D2E/DX2 analytically ! ! D84 D(4,6,12,2) 48.8678 calculate D2E/DX2 analytically ! ! D85 D(4,6,12,9) 0.0003 calculate D2E/DX2 analytically ! ! D86 D(4,6,12,13) 122.7914 calculate D2E/DX2 analytically ! ! D87 D(7,6,12,1) 146.0845 calculate D2E/DX2 analytically ! ! D88 D(7,6,12,2) 172.3738 calculate D2E/DX2 analytically ! ! D89 D(7,6,12,9) 123.5062 calculate D2E/DX2 analytically ! ! D90 D(7,6,12,13) -113.7026 calculate D2E/DX2 analytically ! ! D91 D(15,6,12,1) 177.5887 calculate D2E/DX2 analytically ! ! D92 D(15,6,12,2) -156.1221 calculate D2E/DX2 analytically ! ! D93 D(15,6,12,9) 155.0104 calculate D2E/DX2 analytically ! ! D94 D(15,6,12,13) -82.1985 calculate D2E/DX2 analytically ! ! D95 D(16,6,12,1) 118.6623 calculate D2E/DX2 analytically ! ! D96 D(16,6,12,2) 144.9515 calculate D2E/DX2 analytically ! ! D97 D(16,6,12,9) 96.084 calculate D2E/DX2 analytically ! ! D98 D(16,6,12,13) -141.1249 calculate D2E/DX2 analytically ! ! D99 D(14,6,16,4) -116.2642 calculate D2E/DX2 analytically ! ! D100 D(6,8,12,14) -51.7413 calculate D2E/DX2 analytically ! ! D101 D(3,9,12,6) 23.5667 calculate D2E/DX2 analytically ! ! D102 D(3,9,12,8) 3.1878 calculate D2E/DX2 analytically ! ! D103 D(3,9,12,13) -92.3096 calculate D2E/DX2 analytically ! ! D104 D(3,9,12,14) 67.2611 calculate D2E/DX2 analytically ! ! D105 D(4,9,12,6) -0.0001 calculate D2E/DX2 analytically ! ! D106 D(4,9,12,8) -20.379 calculate D2E/DX2 analytically ! ! D107 D(4,9,12,13) -115.8764 calculate D2E/DX2 analytically ! ! D108 D(4,9,12,14) 43.6943 calculate D2E/DX2 analytically ! ! D109 D(10,9,12,6) -79.5347 calculate D2E/DX2 analytically ! ! D110 D(10,9,12,8) -99.9135 calculate D2E/DX2 analytically ! ! D111 D(10,9,12,13) 164.589 calculate D2E/DX2 analytically ! ! D112 D(10,9,12,14) -35.8402 calculate D2E/DX2 analytically ! ! D113 D(11,9,12,6) 134.0682 calculate D2E/DX2 analytically ! ! D114 D(11,9,12,8) 113.6894 calculate D2E/DX2 analytically ! ! D115 D(11,9,12,13) 18.192 calculate D2E/DX2 analytically ! ! D116 D(11,9,12,14) 177.7627 calculate D2E/DX2 analytically ! ! D117 D(1,12,14,4) -0.0002 calculate D2E/DX2 analytically ! ! D118 D(1,12,14,7) -23.5684 calculate D2E/DX2 analytically ! ! D119 D(1,12,14,15) -134.0627 calculate D2E/DX2 analytically ! ! D120 D(1,12,14,16) 79.5341 calculate D2E/DX2 analytically ! ! D121 D(2,12,14,4) 20.3786 calculate D2E/DX2 analytically ! ! D122 D(2,12,14,7) -3.1897 calculate D2E/DX2 analytically ! ! D123 D(2,12,14,15) -113.684 calculate D2E/DX2 analytically ! ! D124 D(2,12,14,16) 99.9129 calculate D2E/DX2 analytically ! ! D125 D(9,12,14,4) -43.6946 calculate D2E/DX2 analytically ! ! D126 D(9,12,14,7) -67.2628 calculate D2E/DX2 analytically ! ! D127 D(9,12,14,15) -177.7571 calculate D2E/DX2 analytically ! ! D128 D(9,12,14,16) 35.8397 calculate D2E/DX2 analytically ! ! D129 D(13,12,14,4) 115.8765 calculate D2E/DX2 analytically ! ! D130 D(13,12,14,7) 92.3082 calculate D2E/DX2 analytically ! ! D131 D(13,12,14,15) -18.1861 calculate D2E/DX2 analytically ! ! D132 D(13,12,14,16) -164.5893 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 -0.982153 1.206238 0.235455 2 1 0 -0.850652 1.278293 1.299158 3 1 0 -1.296224 2.125699 -0.226821 4 6 0 -1.406255 -0.000019 -0.307956 5 1 0 -1.775107 -0.000005 -1.318630 6 6 0 -0.982131 -1.206264 0.235454 7 1 0 -1.296279 -2.125725 -0.226773 8 1 0 -0.850604 -1.278332 1.299159 9 6 0 0.982134 1.206266 -0.235448 10 1 0 0.850620 1.278344 -1.299154 11 1 0 1.296280 2.125721 0.226792 12 6 0 1.406255 0.000015 0.307957 13 1 0 1.775106 -0.000002 1.318631 14 6 0 0.982151 -1.206237 -0.235462 15 1 0 1.296223 -2.125703 0.226803 16 1 0 0.850637 -1.278281 -1.299163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074220 0.000000 3 H 1.075987 1.801456 0.000000 4 C 1.389322 2.127344 2.130109 0.000000 5 H 2.121081 3.056384 2.437210 1.075878 0.000000 6 C 2.412503 2.705879 3.378510 1.389318 2.121096 7 H 3.378507 3.756912 4.251423 2.130097 2.437234 8 H 2.705894 2.556625 3.756943 2.127358 3.056411 9 C 2.019944 2.391507 2.456898 2.676712 3.198555 10 H 2.391503 3.105729 2.544966 2.776720 2.920445 11 H 2.456986 2.545077 2.631890 3.479716 4.042334 12 C 2.676701 2.776707 3.479643 2.879161 3.573073 13 H 3.198556 2.920448 4.042288 3.573072 4.422574 14 C 3.146473 3.447769 4.036442 2.676696 3.198550 15 H 4.036447 4.164877 5.000097 3.479639 4.042279 16 H 3.447754 4.022651 4.164853 2.776690 2.920427 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074226 1.801436 0.000000 9 C 3.146488 4.036509 3.447778 0.000000 10 H 3.447793 4.164956 4.022684 1.074227 0.000000 11 H 4.036503 5.000187 4.164932 1.075988 1.801436 12 C 2.676706 3.479712 2.776701 1.389319 2.127360 13 H 3.198546 4.042323 2.920421 2.121096 3.056410 14 C 2.019942 2.456985 2.391495 2.412503 2.705898 15 H 2.456896 2.631881 2.544966 3.378512 3.756945 16 H 2.391500 2.545079 3.105720 2.705874 2.556625 11 12 13 14 15 11 H 0.000000 12 C 2.130095 0.000000 13 H 2.437229 1.075878 0.000000 14 C 3.378505 1.389321 2.121081 0.000000 15 H 4.251423 2.130110 2.437216 1.075987 0.000000 16 H 3.756909 2.127343 3.056385 1.074219 1.801456 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 -0.976578 -1.206426 -0.256721 2 1 0 -0.822006 -1.278448 -1.317319 3 1 0 -1.300431 -2.125951 0.198627 4 6 0 -1.412608 -0.000255 0.277361 5 1 0 -1.803310 -0.000347 1.279791 6 6 0 -0.977022 1.206076 -0.256712 7 1 0 -1.301307 2.125473 0.198591 8 1 0 -0.822452 1.278177 -1.317312 9 6 0 0.977026 -1.206078 0.256706 10 1 0 0.822469 -1.278189 1.317307 11 1 0 1.301308 -2.125468 -0.198609 12 6 0 1.412608 0.000259 -0.277361 13 1 0 1.803309 0.000355 -1.279792 14 6 0 0.976575 1.206425 0.256728 15 1 0 1.300429 2.125955 -0.198608 16 1 0 0.821990 1.278436 1.317324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904691 4.0347187 2.4718282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676749793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\M3\Allyl\KM_CH_OP3.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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321999 A.U. after 1 cycles Convg = 0.3232D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.02D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.71D-12 6.77D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.08D-14 1.09D-07. Inverted reduced A of dimension 29 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.92D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77696 1.95874 2.00076 2.28259 2.30806 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373441 0.397047 0.387648 0.438452 -0.042443 -0.112798 2 H 0.397047 0.474411 -0.024074 -0.049701 0.002277 0.000551 3 H 0.387648 -0.024074 0.471736 -0.044481 -0.002382 0.003386 4 C 0.438452 -0.049701 -0.044481 5.303552 0.407689 0.438452 5 H -0.042443 0.002277 -0.002382 0.407689 0.468938 -0.042440 6 C -0.112798 0.000551 0.003386 0.438452 -0.042440 5.373436 7 H 0.003386 -0.000042 -0.000062 -0.044481 -0.002382 0.387649 8 H 0.000551 0.001855 -0.000042 -0.049699 0.002277 0.397046 9 C 0.093274 -0.021049 -0.010561 -0.055842 0.000219 -0.018448 10 H -0.021050 0.000964 -0.000567 -0.006386 0.000401 0.000462 11 H -0.010558 -0.000567 -0.000291 0.001084 -0.000017 0.000187 12 C -0.055846 -0.006386 0.001084 -0.052676 0.000011 -0.055843 13 H 0.000218 0.000401 -0.000017 0.000011 0.000004 0.000218 14 C -0.018450 0.000461 0.000187 -0.055847 0.000218 0.093273 15 H 0.000187 -0.000011 0.000000 0.001084 -0.000017 -0.010561 16 H 0.000461 -0.000005 -0.000011 -0.006386 0.000401 -0.021049 7 8 9 10 11 12 1 C 0.003386 0.000551 0.093274 -0.021050 -0.010558 -0.055846 2 H -0.000042 0.001855 -0.021049 0.000964 -0.000567 -0.006386 3 H -0.000062 -0.000042 -0.010561 -0.000567 -0.000291 0.001084 4 C -0.044481 -0.049699 -0.055842 -0.006386 0.001084 -0.052676 5 H -0.002382 0.002277 0.000219 0.000401 -0.000017 0.000011 6 C 0.387649 0.397046 -0.018448 0.000462 0.000187 -0.055843 7 H 0.471740 -0.024077 0.000187 -0.000011 0.000000 0.001084 8 H -0.024077 0.474417 0.000462 -0.000005 -0.000011 -0.006386 9 C 0.000187 0.000462 5.373432 0.397046 0.387649 0.438452 10 H -0.000011 -0.000005 0.397046 0.474417 -0.024077 -0.049698 11 H 0.000000 -0.000011 0.387649 -0.024077 0.471741 -0.044482 12 C 0.001084 -0.006386 0.438452 -0.049698 -0.044482 5.303553 13 H -0.000017 0.000401 -0.042440 0.002277 -0.002382 0.407689 14 C -0.010558 -0.021051 -0.112798 0.000551 0.003386 0.438453 15 H -0.000291 -0.000567 0.003386 -0.000042 -0.000062 -0.044480 16 H -0.000567 0.000964 0.000551 0.001855 -0.000042 -0.049701 13 14 15 16 1 C 0.000218 -0.018450 0.000187 0.000461 2 H 0.000401 0.000461 -0.000011 -0.000005 3 H -0.000017 0.000187 0.000000 -0.000011 4 C 0.000011 -0.055847 0.001084 -0.006386 5 H 0.000004 0.000218 -0.000017 0.000401 6 C 0.000218 0.093273 -0.010561 -0.021049 7 H -0.000017 -0.010558 -0.000291 -0.000567 8 H 0.000401 -0.021051 -0.000567 0.000964 9 C -0.042440 -0.112798 0.003386 0.000551 10 H 0.002277 0.000551 -0.000042 0.001855 11 H -0.002382 0.003386 -0.000062 -0.000042 12 C 0.407689 0.438453 -0.044480 -0.049701 13 H 0.468938 -0.042443 -0.002382 0.002277 14 C -0.042443 5.373444 0.387648 0.397048 15 H -0.002382 0.387648 0.471735 -0.024074 16 H 0.002277 0.397048 -0.024074 0.474411 Mulliken atomic charges: 1 1 C -0.433521 2 H 0.223867 3 H 0.218446 4 C -0.224826 5 H 0.207244 6 C -0.433519 7 H 0.218443 8 H 0.223865 9 C -0.433518 10 H 0.223865 11 H 0.218442 12 C -0.224826 13 H 0.207244 14 C -0.433522 15 H 0.218447 16 H 0.223868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008792 4 C -0.017581 6 C 0.008789 9 C 0.008789 12 C -0.017581 14 C 0.008793 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084209 2 H -0.009713 3 H 0.018080 4 C -0.212625 5 H 0.027448 6 C 0.084248 7 H 0.018071 8 H -0.009719 9 C 0.084249 10 H -0.009720 11 H 0.018070 12 C -0.212625 13 H 0.027448 14 C 0.084208 15 H 0.018081 16 H -0.009713 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092576 2 H 0.000000 3 H 0.000000 4 C -0.185176 5 H 0.000000 6 C 0.092600 7 H 0.000000 8 H 0.000000 9 C 0.092600 10 H 0.000000 11 H 0.000000 12 C -0.185176 13 H 0.000000 14 C 0.092576 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3848 YY= -35.6400 ZZ= -36.8779 XY= -0.0019 XZ= -2.0267 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4172 YY= 3.3276 ZZ= 2.0896 XY= -0.0019 XZ= -2.0267 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6215 YYYY= -308.2513 ZZZZ= -86.4864 XXXY= -0.0132 XXXZ= -13.2152 YYYX= -0.0048 YYYZ= -0.0037 ZZZX= -2.6616 ZZZY= -0.0008 XXYY= -111.4666 XXZZ= -73.4697 YYZZ= -68.8282 XXYZ= -0.0012 YYXZ= -4.0317 ZZXY= -0.0002 N-N= 2.317676749793D+02 E-N=-1.001875626353D+03 KE= 2.312270632854D+02 Exact polarizability: 64.169 -0.002 70.930 -5.817 -0.001 49.760 Approx polarizability: 63.902 -0.001 69.178 -7.409 -0.002 45.876 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 --- -818.0324 -4.7564 -4.3921 0.0007 0.0008 0.0011 Low frequencies --- 3.9834 209.4996 396.1827 ****** 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 -- -818.0324 209.4996 396.1827 Red. masses -- 9.8841 2.2185 6.7577 Frc consts -- 3.8970 0.0574 0.6249 IR Inten -- 5.9237 1.5690 0.0000 Raman Activ -- 0.0000 0.0000 16.8075 Depolar (P) -- 0.4549 0.6534 0.3857 Depolar (U) -- 0.6253 0.7904 0.5567 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 11 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.2709 421.9495 496.9547 Red. masses -- 4.3767 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2625 IR Inten -- 0.0000 6.3628 0.0000 Raman Activ -- 17.1890 0.0000 3.8585 Depolar (P) -- 0.7500 0.7500 0.5426 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1140 574.9935 876.0962 Red. masses -- 1.5773 2.6390 1.6035 Frc consts -- 0.2592 0.5141 0.7251 IR Inten -- 1.2859 0.0000 172.4388 Raman Activ -- 0.0000 36.2676 0.0000 Depolar (P) -- 0.7481 0.7496 0.7215 Depolar (U) -- 0.8559 0.8569 0.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.7274 905.2904 909.7288 Red. masses -- 1.3912 1.1817 1.1449 Frc consts -- 0.6300 0.5706 0.5583 IR Inten -- 0.0000 30.2623 0.0000 Raman Activ -- 9.7656 0.0000 0.7446 Depolar (P) -- 0.7211 0.6766 0.7500 Depolar (U) -- 0.8379 0.8071 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 3 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 8 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 11 1 0.31 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 15 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 16 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.2504 1086.9825 1097.1786 Red. masses -- 1.2975 1.9489 1.2746 Frc consts -- 0.7942 1.3567 0.9040 IR Inten -- 3.4379 0.0000 38.3557 Raman Activ -- 0.0000 36.7107 0.0000 Depolar (P) -- 0.2307 0.1279 0.7199 Depolar (U) -- 0.3749 0.2268 0.8371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.18 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 11 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 15 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5426 1135.3554 1137.5725 Red. masses -- 1.0523 1.7008 1.0262 Frc consts -- 0.7605 1.2917 0.7824 IR Inten -- 0.0000 4.3763 2.7738 Raman Activ -- 3.5605 0.0000 0.0000 Depolar (P) -- 0.7500 0.7266 0.1365 Depolar (U) -- 0.8571 0.8417 0.2402 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 3 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.05 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 7 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.05 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 11 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.05 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.05 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0433 1222.2202 1247.5731 Red. masses -- 1.2570 1.1707 1.2330 Frc consts -- 1.0052 1.0304 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0186 12.6283 7.7088 Depolar (P) -- 0.6670 0.0871 0.7500 Depolar (U) -- 0.8003 0.1602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 2 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.3380 1367.9472 1391.4203 Red. masses -- 1.3419 1.4599 1.8715 Frc consts -- 1.2698 1.6096 2.1348 IR Inten -- 6.2350 2.9546 0.0000 Raman Activ -- 0.0000 0.0000 23.9094 Depolar (P) -- 0.7330 0.4258 0.2114 Depolar (U) -- 0.8459 0.5973 0.3490 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9905 1414.3144 1575.2537 Red. masses -- 1.3660 1.9617 1.4001 Frc consts -- 1.6046 2.3119 2.0470 IR Inten -- 0.0000 1.1677 4.8917 Raman Activ -- 26.1172 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.5454 Depolar (U) -- 0.8571 0.8571 0.7059 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9656 1677.6851 1679.4058 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3748 2.0323 IR Inten -- 0.0000 0.2017 11.5269 Raman Activ -- 18.2403 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7463 Depolar (U) -- 0.8571 0.8571 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 2 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.32 0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 8 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.32 0.05 31 32 33 A A A Frequencies -- 1680.6445 1731.9000 3299.2263 Red. masses -- 1.2184 2.5152 1.0606 Frc consts -- 2.0276 4.4449 6.8016 IR Inten -- 0.0000 0.0000 18.9682 Raman Activ -- 18.7695 3.2955 0.0001 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 3 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.11 0.32 -0.17 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 6 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 7 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 8 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.25 11 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 14 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 16 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 34 35 36 A A A Frequencies -- 3299.7782 3303.9702 3306.1542 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8412 6.8078 IR Inten -- 0.0000 0.0000 42.1606 Raman Activ -- 48.8188 146.6280 0.0000 Depolar (P) -- 0.7500 0.2774 0.4395 Depolar (U) -- 0.8571 0.4343 0.6106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 3 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.15 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.11 -0.32 -0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 8 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 11 1 -0.11 0.32 0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.15 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.11 0.32 -0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 37 38 39 A A A Frequencies -- 3316.6733 3319.3220 3372.6039 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0322 7.4697 IR Inten -- 26.7408 0.0000 6.2028 Raman Activ -- 0.0000 322.4640 0.0000 Depolar (P) -- 0.5842 0.1389 0.5950 Depolar (U) -- 0.7375 0.2439 0.7461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 -0.06 0.03 0.36 3 1 -0.02 -0.08 0.04 -0.04 -0.13 0.06 -0.10 -0.29 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.22 0.04 0.02 -0.26 0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 0.06 0.03 -0.36 11 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.08 0.04 0.04 0.13 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.2041 3378.6159 3383.1098 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4894 7.5000 IR Inten -- 0.0000 0.0000 43.2934 Raman Activ -- 124.5380 93.3210 0.0000 Depolar (P) -- 0.6453 0.7494 0.7488 Depolar (U) -- 0.7844 0.8567 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.02 0.05 0.01 0.02 -0.04 2 1 0.05 -0.03 -0.32 0.06 -0.03 -0.40 -0.06 0.03 0.36 3 1 0.09 0.26 -0.13 0.10 0.30 -0.14 -0.09 -0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.10 -0.30 -0.15 -0.09 0.26 0.12 -0.09 0.27 0.13 8 1 0.06 0.03 -0.37 -0.05 -0.02 0.35 -0.06 -0.03 0.36 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.06 -0.03 0.37 0.05 0.02 -0.35 -0.06 -0.03 0.36 11 1 -0.10 0.30 0.15 0.09 -0.26 -0.12 -0.09 0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.05 0.01 0.02 -0.04 15 1 -0.09 -0.26 0.13 -0.10 -0.30 0.14 -0.09 -0.27 0.13 16 1 -0.05 0.03 0.32 -0.06 0.03 0.40 -0.06 0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.14963 447.30285 730.12405 X 0.99990 -0.00013 -0.01385 Y 0.00013 1.00000 -0.00001 Z 0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11863 Rotational constants (GHZ): 4.59047 4.03472 2.47183 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.4 (Joules/Mol) 95.77423 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.02 603.24 607.09 715.01 (Kelvin) 759.84 827.29 1260.51 1261.41 1302.51 1308.90 1466.47 1563.92 1578.59 1593.50 1633.52 1636.71 1676.24 1758.50 1794.98 1823.41 1968.17 2001.94 2031.54 2034.88 2266.44 2310.62 2413.81 2416.29 2418.07 2491.81 4746.84 4747.64 4753.67 4756.81 4771.95 4775.76 4852.42 4860.48 4861.07 4867.53 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810537D-57 -57.091227 -131.457409 Total V=0 0.129326D+14 13.111687 30.190775 Vib (Bot) 0.216198D-69 -69.665149 -160.409934 Vib (Bot) 1 0.948241D+00 -0.023081 -0.053147 Vib (Bot) 2 0.451138D+00 -0.345691 -0.795983 Vib (Bot) 3 0.419030D+00 -0.377755 -0.869812 Vib (Bot) 4 0.415518D+00 -0.381410 -0.878230 Vib (Bot) 5 0.331613D+00 -0.479368 -1.103786 Vib (Bot) 6 0.303362D+00 -0.518039 -1.192828 Vib (Bot) 7 0.266343D+00 -0.574559 -1.322970 Vib (V=0) 0.344957D+01 0.537765 1.238250 Vib (V=0) 1 0.157199D+01 0.196450 0.452342 Vib (V=0) 2 0.117344D+01 0.069462 0.159942 Vib (V=0) 3 0.115237D+01 0.061592 0.141821 Vib (V=0) 4 0.115012D+01 0.060743 0.139866 Vib (V=0) 5 0.109997D+01 0.041382 0.095286 Vib (V=0) 6 0.108483D+01 0.035363 0.081425 Vib (V=0) 7 0.106651D+01 0.027967 0.064396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128270D+06 5.108125 11.761891 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031466 -0.000034116 0.000065159 2 1 -0.000050984 -0.000001194 0.000026498 3 1 0.000020641 0.000012015 -0.000003737 4 6 0.000174634 0.000007419 -0.000095623 5 1 -0.000090984 -0.000002664 0.000038926 6 6 -0.000039493 0.000031762 0.000072345 7 1 0.000028526 -0.000012500 -0.000008454 8 1 -0.000052037 0.000005977 0.000022390 9 6 0.000039300 -0.000032327 -0.000071703 10 1 0.000051396 -0.000006061 -0.000022091 11 1 -0.000028469 0.000012638 0.000008203 12 6 -0.000174582 -0.000005990 0.000095644 13 1 0.000091018 0.000002262 -0.000038940 14 6 0.000031518 0.000033562 -0.000065780 15 1 -0.000020656 -0.000011869 0.000003977 16 1 0.000051636 0.000001086 -0.000026814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174634 RMS 0.000054714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026070 RMS 0.000007844 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 --- -0.02856 0.00159 0.00493 0.00597 0.00622 Eigenvalues --- 0.00761 0.00772 0.00812 0.01057 0.01377 Eigenvalues --- 0.01540 0.01627 0.01649 0.01671 0.01719 Eigenvalues --- 0.02068 0.02104 0.02385 0.02423 0.02622 Eigenvalues --- 0.03081 0.03568 0.03666 0.05117 0.06303 Eigenvalues --- 0.06349 0.06999 0.08607 0.19809 0.23522 Eigenvalues --- 0.23615 0.25289 0.26344 0.26527 0.26731 Eigenvalues --- 0.28236 0.29834 0.31413 0.31583 0.32403 Eigenvalues --- 0.38941 0.38974 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R23 R10 1 -0.30514 0.30514 -0.20027 0.20027 -0.19974 R21 R5 R25 R8 R22 1 0.19974 -0.12195 0.12195 -0.11936 0.11935 Angle between quadratic step and forces= 30.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025333 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R2 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.62544 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R4 3.81714 0.00001 0.00000 0.00092 0.00092 3.81806 R5 4.51929 0.00002 0.00000 0.00141 0.00141 4.52070 R6 4.64303 0.00000 0.00000 0.00028 0.00028 4.64331 R7 5.05823 -0.00001 0.00000 0.00011 0.00011 5.05834 R8 4.51929 0.00003 0.00000 0.00141 0.00141 4.52070 R9 5.24722 0.00000 0.00000 0.00031 0.00031 5.24753 R10 4.64286 0.00000 0.00000 0.00044 0.00044 4.64331 R11 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R12 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R13 5.05825 -0.00001 0.00000 0.00009 0.00009 5.05834 R14 5.24724 0.00000 0.00000 0.00029 0.00029 5.24753 R15 5.05822 -0.00001 0.00000 0.00012 0.00012 5.05834 R16 5.24718 0.00000 0.00000 0.00035 0.00035 5.24753 R17 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R18 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R19 5.05824 -0.00001 0.00000 0.00010 0.00010 5.05834 R20 3.81714 0.00001 0.00000 0.00093 0.00093 3.81806 R21 4.64286 0.00000 0.00000 0.00045 0.00045 4.64331 R22 4.51928 0.00003 0.00000 0.00142 0.00142 4.52070 R23 4.64303 0.00000 0.00000 0.00028 0.00028 4.64331 R24 5.24720 0.00000 0.00000 0.00033 0.00033 5.24753 R25 4.51927 0.00002 0.00000 0.00143 0.00143 4.52070 R26 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R27 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R28 2.62543 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R29 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R30 2.62544 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R31 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R32 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 A1 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A2 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A3 2.14073 0.00001 0.00000 0.00019 0.00019 2.14092 A4 1.43525 0.00001 0.00000 0.00043 0.00043 1.43568 A5 2.07691 0.00000 0.00000 0.00016 0.00016 2.07707 A6 1.49296 0.00000 0.00000 0.00002 0.00002 1.49297 A7 1.52015 -0.00001 0.00000 -0.00034 -0.00034 1.51981 A8 2.28786 0.00000 0.00000 -0.00023 -0.00023 2.28763 A9 2.22259 0.00000 0.00000 -0.00032 -0.00032 2.22228 A10 1.46230 0.00000 0.00000 -0.00014 -0.00014 1.46216 A11 0.76089 0.00000 0.00000 -0.00012 -0.00012 0.76077 A12 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A13 0.85169 0.00000 0.00000 0.00000 0.00000 0.85169 A14 2.06244 0.00000 0.00000 0.00039 0.00039 2.06283 A15 2.10325 0.00000 0.00000 -0.00011 -0.00011 2.10314 A16 1.67929 0.00000 0.00000 0.00014 0.00014 1.67943 A17 1.86628 0.00000 0.00000 0.00012 0.00012 1.86640 A18 2.06247 0.00000 0.00000 0.00036 0.00036 2.06283 A19 1.90853 0.00001 0.00000 0.00109 0.00109 1.90962 A20 1.51408 0.00001 0.00000 0.00112 0.00112 1.51520 A21 1.90854 0.00001 0.00000 0.00108 0.00108 1.90962 A22 1.51409 0.00001 0.00000 0.00111 0.00111 1.51520 A23 1.67930 0.00000 0.00000 0.00014 0.00014 1.67943 A24 1.86630 0.00000 0.00000 0.00011 0.00011 1.86640 A25 0.93498 0.00000 0.00000 -0.00009 -0.00009 0.93489 A26 1.03780 0.00000 0.00000 -0.00019 -0.00019 1.03761 A27 1.03781 0.00000 0.00000 -0.00020 -0.00020 1.03761 A28 0.95682 -0.00001 0.00000 -0.00031 -0.00031 0.95651 A29 2.07690 0.00000 0.00000 0.00018 0.00018 2.07707 A30 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A31 1.46230 0.00000 0.00000 -0.00014 -0.00014 1.46216 A32 2.22261 0.00000 0.00000 -0.00033 -0.00033 2.22228 A33 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A34 2.28796 -0.00001 0.00000 -0.00033 -0.00033 2.28763 A35 1.52022 -0.00001 0.00000 -0.00041 -0.00041 1.51981 A36 1.49307 0.00000 0.00000 -0.00010 -0.00010 1.49297 A37 1.43522 0.00001 0.00000 0.00046 0.00046 1.43568 A38 2.14071 0.00001 0.00000 0.00021 0.00021 2.14092 A39 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A40 0.85943 0.00000 0.00000 -0.00013 -0.00013 0.85930 A41 0.76092 0.00000 0.00000 -0.00014 -0.00014 0.76077 A42 0.76092 0.00000 0.00000 -0.00014 -0.00014 0.76077 A43 0.85943 0.00000 0.00000 -0.00013 -0.00013 0.85930 A44 2.14071 0.00001 0.00000 0.00021 0.00021 2.14092 A45 1.49307 0.00000 0.00000 -0.00009 -0.00009 1.49297 A46 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A47 1.43522 0.00001 0.00000 0.00047 0.00047 1.43568 A48 1.52023 -0.00001 0.00000 -0.00042 -0.00042 1.51981 A49 2.22261 0.00000 0.00000 -0.00033 -0.00033 2.22228 A50 2.28796 -0.00001 0.00000 -0.00032 -0.00032 2.28763 A51 1.46229 0.00000 0.00000 -0.00013 -0.00013 1.46216 A52 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A53 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A54 2.07689 0.00000 0.00000 0.00018 0.00018 2.07707 A55 0.93498 0.00000 0.00000 -0.00009 -0.00009 0.93489 A56 1.03781 0.00000 0.00000 -0.00020 -0.00020 1.03761 A57 1.90854 0.00001 0.00000 0.00108 0.00108 1.90962 A58 1.67929 0.00000 0.00000 0.00014 0.00014 1.67943 A59 1.03780 0.00000 0.00000 -0.00019 -0.00019 1.03761 A60 0.95683 -0.00001 0.00000 -0.00031 -0.00031 0.95651 A61 1.51409 0.00001 0.00000 0.00111 0.00111 1.51520 A62 1.86628 0.00000 0.00000 0.00012 0.00012 1.86640 A63 1.67930 0.00000 0.00000 0.00013 0.00013 1.67943 A64 1.90853 0.00001 0.00000 0.00110 0.00110 1.90962 A65 1.86630 0.00000 0.00000 0.00010 0.00010 1.86640 A66 1.51407 0.00001 0.00000 0.00113 0.00113 1.51520 A67 2.06247 0.00000 0.00000 0.00036 0.00036 2.06283 A68 2.10325 0.00000 0.00000 -0.00011 -0.00011 2.10314 A69 2.06244 0.00000 0.00000 0.00039 0.00039 2.06283 A70 0.85169 0.00000 0.00000 -0.00001 -0.00001 0.85169 A71 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A72 1.46230 0.00000 0.00000 -0.00014 -0.00014 1.46216 A73 2.28786 0.00000 0.00000 -0.00023 -0.00023 2.28763 A74 0.76089 0.00000 0.00000 -0.00012 -0.00012 0.76077 A75 2.22259 0.00000 0.00000 -0.00031 -0.00031 2.22228 A76 1.52014 -0.00001 0.00000 -0.00033 -0.00033 1.51981 A77 1.43525 0.00001 0.00000 0.00043 0.00043 1.43568 A78 1.49297 0.00000 0.00000 0.00001 0.00001 1.49297 A79 2.14072 0.00001 0.00000 0.00019 0.00019 2.14092 A80 2.07692 0.00000 0.00000 0.00016 0.00016 2.07707 A81 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A82 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 D1 2.87261 -0.00002 0.00000 -0.00157 -0.00157 2.87104 D2 -0.62554 0.00000 0.00000 0.00050 0.00050 -0.62503 D3 -1.38815 -0.00001 0.00000 -0.00004 -0.00004 -1.38819 D4 -1.74383 -0.00001 0.00000 -0.00005 -0.00005 -1.74388 D5 0.31740 -0.00002 0.00000 -0.00183 -0.00183 0.31557 D6 3.10244 0.00000 0.00000 0.00024 0.00024 3.10268 D7 2.33982 -0.00001 0.00000 -0.00030 -0.00030 2.33952 D8 1.98415 -0.00001 0.00000 -0.00031 -0.00031 1.98384 D9 -1.61110 -0.00001 0.00000 -0.00120 -0.00120 -1.61230 D10 1.17394 0.00001 0.00000 0.00088 0.00088 1.17482 D11 0.41133 0.00000 0.00000 0.00033 0.00033 0.41166 D12 0.05565 0.00000 0.00000 0.00033 0.00033 0.05597 D13 -2.02243 -0.00001 0.00000 -0.00153 -0.00153 -2.02396 D14 0.76261 0.00001 0.00000 0.00055 0.00055 0.76316 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.35568 0.00000 0.00000 0.00000 0.00000 -0.35568 D17 -2.54963 0.00000 0.00000 -0.00026 -0.00026 -2.54989 D18 -3.00847 0.00000 0.00000 -0.00032 -0.00032 -3.00879 D19 1.98454 -0.00001 0.00000 -0.00088 -0.00088 1.98366 D20 -2.15556 0.00000 0.00000 0.00001 0.00001 -2.15555 D21 -0.39407 0.00000 0.00000 -0.00027 -0.00027 -0.39434 D22 -0.85290 -0.00001 0.00000 -0.00033 -0.00033 -0.85323 D23 -2.14308 -0.00001 0.00000 -0.00089 -0.00089 -2.14397 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D25 -2.07107 0.00000 0.00000 0.00010 0.00010 -2.07097 D26 -2.52990 0.00000 0.00000 0.00004 0.00004 -2.52987 D27 2.46311 0.00000 0.00000 -0.00052 -0.00052 2.46258 D28 -1.67700 0.00001 0.00000 0.00036 0.00036 -1.67663 D29 -3.09950 0.00000 0.00000 0.00019 0.00019 -3.09930 D30 2.72485 0.00000 0.00000 0.00013 0.00013 2.72499 D31 1.43468 0.00000 0.00000 -0.00043 -0.00043 1.43425 D32 -2.70542 0.00001 0.00000 0.00046 0.00046 -2.70496 D33 -2.02918 0.00000 0.00000 -0.00023 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 09 15:46:25 2014.