Entering Link 1 = C:\G09W\l1.exe PID= 440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %chk=H:\desktop\1.PhysComp\Day 3\opt_freq_1_maw.chk ------------------------------------- # opt=(ts,modredundant) freq hf/3-21g ------------------------------------- 1/5=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; -------------------------- frozen_coord_opt_freq1_maw -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.44055 0.00012 0.30473 H -1.80418 0.00017 1.31741 C -1.07049 -1.20789 -0.25364 H -1.35786 -2.12914 0.21834 H -0.89512 -1.27524 -1.30999 C -1.07027 1.20803 -0.25369 H -0.89482 1.27528 -1.31003 H -1.35747 2.12936 0.21824 C 1.44055 -0.0001 -0.30492 H 1.80407 -0.00013 -1.31765 C 1.07023 -1.20794 0.2537 H 1.35743 -2.12933 -0.21809 H 0.89536 -1.27474 1.31015 C 1.07042 1.20778 0.25373 H 0.89544 1.27454 1.31017 H 1.35786 2.12915 -0.21794 The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7868 estimate D2E/DX2 ! ! R5 R(1,13) 2.8448 estimate D2E/DX2 ! ! R6 R(1,14) 2.7868 estimate D2E/DX2 ! ! R7 R(1,15) 2.8446 estimate D2E/DX2 ! ! R8 R(3,4) 1.0743 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7869 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,12) 2.5971 estimate D2E/DX2 ! ! R13 R(3,13) 2.5129 estimate D2E/DX2 ! ! R14 R(4,11) 2.5972 estimate D2E/DX2 ! ! R15 R(5,9) 2.8445 estimate D2E/DX2 ! ! R16 R(5,11) 2.5124 estimate D2E/DX2 ! ! R17 R(6,7) 1.0729 estimate D2E/DX2 ! ! R18 R(6,8) 1.0743 estimate D2E/DX2 ! ! R19 R(6,9) 2.7868 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5128 estimate D2E/DX2 ! ! R22 R(6,16) 2.5972 estimate D2E/DX2 ! ! R23 R(7,9) 2.8444 estimate D2E/DX2 ! ! R24 R(7,14) 2.5124 estimate D2E/DX2 ! ! R25 R(8,14) 2.5972 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,14) 1.3813 estimate D2E/DX2 ! ! R29 R(11,12) 1.0743 estimate D2E/DX2 ! ! R30 R(11,13) 1.0729 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1008 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.102 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.7678 estimate D2E/DX2 ! ! A4 A(2,1,13) 86.8405 estimate D2E/DX2 ! ! A5 A(2,1,14) 108.7665 estimate D2E/DX2 ! ! A6 A(2,1,15) 86.8386 estimate D2E/DX2 ! ! A7 A(3,1,6) 121.9736 estimate D2E/DX2 ! ! A8 A(3,1,14) 97.4809 estimate D2E/DX2 ! ! A9 A(3,1,15) 108.3412 estimate D2E/DX2 ! ! A10 A(6,1,11) 97.4793 estimate D2E/DX2 ! ! A11 A(6,1,13) 108.3403 estimate D2E/DX2 ! ! A12 A(11,1,14) 51.3706 estimate D2E/DX2 ! ! A13 A(11,1,15) 57.3719 estimate D2E/DX2 ! ! A14 A(13,1,14) 57.3712 estimate D2E/DX2 ! ! A15 A(13,1,15) 53.2408 estimate D2E/DX2 ! ! A16 A(1,3,4) 120.0469 estimate D2E/DX2 ! ! A17 A(1,3,5) 119.7805 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.5197 estimate D2E/DX2 ! ! A19 A(1,3,12) 123.7244 estimate D2E/DX2 ! ! A20 A(4,3,5) 114.9894 estimate D2E/DX2 ! ! A21 A(4,3,9) 128.3721 estimate D2E/DX2 ! ! A22 A(4,3,12) 86.5488 estimate D2E/DX2 ! ! A23 A(4,3,13) 85.0114 estimate D2E/DX2 ! ! A24 A(5,3,12) 80.7005 estimate D2E/DX2 ! ! A25 A(5,3,13) 118.892 estimate D2E/DX2 ! ! A26 A(9,3,12) 46.5043 estimate D2E/DX2 ! ! A27 A(9,3,13) 47.0077 estimate D2E/DX2 ! ! A28 A(12,3,13) 41.4701 estimate D2E/DX2 ! ! A29 A(1,6,7) 119.7801 estimate D2E/DX2 ! ! A30 A(1,6,8) 120.0475 estimate D2E/DX2 ! ! A31 A(1,6,9) 82.5217 estimate D2E/DX2 ! ! A32 A(1,6,16) 123.7234 estimate D2E/DX2 ! ! A33 A(7,6,8) 114.9909 estimate D2E/DX2 ! ! A34 A(7,6,15) 118.8918 estimate D2E/DX2 ! ! A35 A(7,6,16) 80.7026 estimate D2E/DX2 ! ! A36 A(8,6,9) 128.3702 estimate D2E/DX2 ! ! A37 A(8,6,15) 85.0109 estimate D2E/DX2 ! ! A38 A(8,6,16) 86.5446 estimate D2E/DX2 ! ! A39 A(9,6,15) 47.0084 estimate D2E/DX2 ! ! A40 A(9,6,16) 46.5041 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.4695 estimate D2E/DX2 ! ! A42 A(3,9,6) 51.3733 estimate D2E/DX2 ! ! A43 A(3,9,7) 57.3882 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.7667 estimate D2E/DX2 ! ! A45 A(3,9,14) 97.4751 estimate D2E/DX2 ! ! A46 A(5,9,6) 57.3879 estimate D2E/DX2 ! ! A47 A(5,9,7) 53.2728 estimate D2E/DX2 ! ! A48 A(5,9,10) 86.838 estimate D2E/DX2 ! ! A49 A(5,9,14) 108.3531 estimate D2E/DX2 ! ! A50 A(6,9,10) 108.7659 estimate D2E/DX2 ! ! A51 A(6,9,11) 97.475 estimate D2E/DX2 ! ! A52 A(7,9,10) 86.8365 estimate D2E/DX2 ! ! A53 A(7,9,11) 108.3521 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.111 estimate D2E/DX2 ! ! A55 A(10,9,14) 118.1126 estimate D2E/DX2 ! ! A56 A(11,9,14) 121.9524 estimate D2E/DX2 ! ! A57 A(1,11,4) 46.5049 estimate D2E/DX2 ! ! A58 A(1,11,5) 47.0175 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.524 estimate D2E/DX2 ! ! A60 A(1,11,12) 128.3692 estimate D2E/DX2 ! ! A61 A(4,11,5) 41.4709 estimate D2E/DX2 ! ! A62 A(4,11,9) 123.7292 estimate D2E/DX2 ! ! A63 A(4,11,12) 86.5454 estimate D2E/DX2 ! ! A64 A(4,11,13) 80.7326 estimate D2E/DX2 ! ! A65 A(5,11,12) 84.9987 estimate D2E/DX2 ! ! A66 A(5,11,13) 118.9262 estimate D2E/DX2 ! ! A67 A(9,11,12) 120.0461 estimate D2E/DX2 ! ! A68 A(9,11,13) 119.7586 estimate D2E/DX2 ! ! A69 A(12,11,13) 114.9991 estimate D2E/DX2 ! ! A70 A(1,14,7) 47.0173 estimate D2E/DX2 ! ! A71 A(1,14,8) 46.505 estimate D2E/DX2 ! ! A72 A(1,14,9) 82.5243 estimate D2E/DX2 ! ! A73 A(1,14,16) 128.3753 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.4717 estimate D2E/DX2 ! ! A75 A(7,14,15) 118.9222 estimate D2E/DX2 ! ! A76 A(7,14,16) 85.0073 estimate D2E/DX2 ! ! A77 A(8,14,9) 123.7277 estimate D2E/DX2 ! ! A78 A(8,14,15) 80.7302 estimate D2E/DX2 ! ! A79 A(8,14,16) 86.5482 estimate D2E/DX2 ! ! A80 A(9,14,15) 119.7584 estimate D2E/DX2 ! ! A81 A(9,14,16) 120.0475 estimate D2E/DX2 ! ! A82 A(15,14,16) 114.9982 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.3621 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6543 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -115.9794 estimate D2E/DX2 ! ! D4 D(2,1,3,12) -93.2466 estimate D2E/DX2 ! ! D5 D(6,1,3,4) 178.6862 estimate D2E/DX2 ! ! D6 D(6,1,3,5) -28.0216 estimate D2E/DX2 ! ! D7 D(6,1,3,9) 48.3447 estimate D2E/DX2 ! ! D8 D(6,1,3,12) 71.0775 estimate D2E/DX2 ! ! D9 D(14,1,3,4) 130.3353 estimate D2E/DX2 ! ! D10 D(14,1,3,5) -76.3725 estimate D2E/DX2 ! ! D11 D(14,1,3,9) -0.0062 estimate D2E/DX2 ! ! D12 D(14,1,3,12) 22.7266 estimate D2E/DX2 ! ! D13 D(15,1,3,4) 110.7439 estimate D2E/DX2 ! ! D14 D(15,1,3,5) -95.9639 estimate D2E/DX2 ! ! D15 D(15,1,3,9) -19.5976 estimate D2E/DX2 ! ! D16 D(15,1,3,12) 3.1352 estimate D2E/DX2 ! ! D17 D(2,1,6,7) -167.6589 estimate D2E/DX2 ! ! D18 D(2,1,6,8) -14.3622 estimate D2E/DX2 ! ! D19 D(2,1,6,9) 115.9785 estimate D2E/DX2 ! ! D20 D(2,1,6,16) 93.24 estimate D2E/DX2 ! ! D21 D(3,1,6,7) 28.0171 estimate D2E/DX2 ! ! D22 D(3,1,6,8) -178.6862 estimate D2E/DX2 ! ! D23 D(3,1,6,9) -48.3455 estimate D2E/DX2 ! ! D24 D(3,1,6,16) -71.084 estimate D2E/DX2 ! ! D25 D(11,1,6,7) 76.3668 estimate D2E/DX2 ! ! D26 D(11,1,6,8) -130.3365 estimate D2E/DX2 ! ! D27 D(11,1,6,9) 0.0042 estimate D2E/DX2 ! ! D28 D(11,1,6,16) -22.7343 estimate D2E/DX2 ! ! D29 D(13,1,6,7) 95.9569 estimate D2E/DX2 ! ! D30 D(13,1,6,8) -110.7463 estimate D2E/DX2 ! ! D31 D(13,1,6,9) 19.5944 estimate D2E/DX2 ! ! D32 D(13,1,6,16) -3.1442 estimate D2E/DX2 ! ! D33 D(2,1,11,4) 83.1712 estimate D2E/DX2 ! ! D34 D(2,1,11,5) 141.3234 estimate D2E/DX2 ! ! D35 D(2,1,11,9) -123.1271 estimate D2E/DX2 ! ! D36 D(2,1,11,12) 114.1754 estimate D2E/DX2 ! ! D37 D(6,1,11,4) -153.7101 estimate D2E/DX2 ! ! D38 D(6,1,11,5) -95.5579 estimate D2E/DX2 ! ! D39 D(6,1,11,9) -0.0085 estimate D2E/DX2 ! ! D40 D(6,1,11,12) -122.706 estimate D2E/DX2 ! ! D41 D(14,1,11,4) -177.4245 estimate D2E/DX2 ! ! D42 D(14,1,11,5) -119.2723 estimate D2E/DX2 ! ! D43 D(14,1,11,9) -23.7229 estimate D2E/DX2 ! ! D44 D(14,1,11,12) -146.4204 estimate D2E/DX2 ! ! D45 D(15,1,11,4) 156.5102 estimate D2E/DX2 ! ! D46 D(15,1,11,5) -145.3376 estimate D2E/DX2 ! ! D47 D(15,1,11,9) -49.7881 estimate D2E/DX2 ! ! D48 D(15,1,11,12) -172.4856 estimate D2E/DX2 ! ! D49 D(2,1,14,7) -141.3266 estimate D2E/DX2 ! ! D50 D(2,1,14,8) -83.1733 estimate D2E/DX2 ! ! D51 D(2,1,14,9) 123.13 estimate D2E/DX2 ! ! D52 D(2,1,14,16) -114.1683 estimate D2E/DX2 ! ! D53 D(3,1,14,7) 95.5559 estimate D2E/DX2 ! ! D54 D(3,1,14,8) 153.7092 estimate D2E/DX2 ! ! D55 D(3,1,14,9) 0.0125 estimate D2E/DX2 ! ! D56 D(3,1,14,16) 122.7142 estimate D2E/DX2 ! ! D57 D(11,1,14,7) 119.2665 estimate D2E/DX2 ! ! D58 D(11,1,14,8) 177.4198 estimate D2E/DX2 ! ! D59 D(11,1,14,9) 23.7231 estimate D2E/DX2 ! ! D60 D(11,1,14,16) 146.4248 estimate D2E/DX2 ! ! D61 D(13,1,14,7) 145.3312 estimate D2E/DX2 ! ! D62 D(13,1,14,8) -156.5154 estimate D2E/DX2 ! ! D63 D(13,1,14,9) 49.7878 estimate D2E/DX2 ! ! D64 D(13,1,14,16) 172.4895 estimate D2E/DX2 ! ! D65 D(1,3,9,6) -23.7107 estimate D2E/DX2 ! ! D66 D(1,3,9,7) -49.7694 estimate D2E/DX2 ! ! D67 D(1,3,9,10) -123.1155 estimate D2E/DX2 ! ! D68 D(1,3,9,14) 0.0125 estimate D2E/DX2 ! ! D69 D(4,3,9,6) -146.4065 estimate D2E/DX2 ! ! D70 D(4,3,9,7) -172.4653 estimate D2E/DX2 ! ! D71 D(4,3,9,10) 114.1887 estimate D2E/DX2 ! ! D72 D(4,3,9,14) -122.6833 estimate D2E/DX2 ! ! D73 D(12,3,9,6) -177.4117 estimate D2E/DX2 ! ! D74 D(12,3,9,7) 156.5296 estimate D2E/DX2 ! ! D75 D(12,3,9,10) 83.1835 estimate D2E/DX2 ! ! D76 D(12,3,9,14) -153.6884 estimate D2E/DX2 ! ! D77 D(13,3,9,6) -119.2551 estimate D2E/DX2 ! ! D78 D(13,3,9,7) -145.3138 estimate D2E/DX2 ! ! D79 D(13,3,9,10) 141.3401 estimate D2E/DX2 ! ! D80 D(13,3,9,14) -95.5319 estimate D2E/DX2 ! ! D81 D(11,3,13,1) 115.658 estimate D2E/DX2 ! ! D82 D(3,5,9,11) 54.257 estimate D2E/DX2 ! ! D83 D(1,6,9,3) 23.7108 estimate D2E/DX2 ! ! D84 D(1,6,9,5) 49.7688 estimate D2E/DX2 ! ! D85 D(1,6,9,10) 123.1173 estimate D2E/DX2 ! ! D86 D(1,6,9,11) -0.0085 estimate D2E/DX2 ! ! D87 D(8,6,9,3) 146.4085 estimate D2E/DX2 ! ! D88 D(8,6,9,5) 172.4665 estimate D2E/DX2 ! ! D89 D(8,6,9,10) -114.185 estimate D2E/DX2 ! ! D90 D(8,6,9,11) 122.6891 estimate D2E/DX2 ! ! D91 D(15,6,9,3) 119.2493 estimate D2E/DX2 ! ! D92 D(15,6,9,5) 145.3073 estimate D2E/DX2 ! ! D93 D(15,6,9,10) -141.3442 estimate D2E/DX2 ! ! D94 D(15,6,9,11) 95.53 estimate D2E/DX2 ! ! D95 D(16,6,9,3) 177.4046 estimate D2E/DX2 ! ! D96 D(16,6,9,5) -156.5374 estimate D2E/DX2 ! ! D97 D(16,6,9,10) -83.1888 estimate D2E/DX2 ! ! D98 D(16,6,9,11) 153.6853 estimate D2E/DX2 ! ! D99 D(14,6,15,1) -115.6642 estimate D2E/DX2 ! ! D100 D(6,7,9,14) -54.2539 estimate D2E/DX2 ! ! D101 D(6,9,11,1) 0.0042 estimate D2E/DX2 ! ! D102 D(6,9,11,4) 22.738 estimate D2E/DX2 ! ! D103 D(6,9,11,12) 130.3449 estimate D2E/DX2 ! ! D104 D(6,9,11,13) -76.3919 estimate D2E/DX2 ! ! D105 D(7,9,11,1) -19.5789 estimate D2E/DX2 ! ! D106 D(7,9,11,4) 3.1549 estimate D2E/DX2 ! ! D107 D(7,9,11,12) 110.7618 estimate D2E/DX2 ! ! D108 D(7,9,11,13) -95.975 estimate D2E/DX2 ! ! D109 D(10,9,11,1) -115.9685 estimate D2E/DX2 ! ! D110 D(10,9,11,4) -93.2347 estimate D2E/DX2 ! ! D111 D(10,9,11,12) 14.3722 estimate D2E/DX2 ! ! D112 D(10,9,11,13) 167.6354 estimate D2E/DX2 ! ! D113 D(14,9,11,1) 48.3557 estimate D2E/DX2 ! ! D114 D(14,9,11,4) 71.0895 estimate D2E/DX2 ! ! D115 D(14,9,11,12) 178.6963 estimate D2E/DX2 ! ! D116 D(14,9,11,13) -28.0405 estimate D2E/DX2 ! ! D117 D(3,9,14,1) -0.0062 estimate D2E/DX2 ! ! D118 D(3,9,14,8) -22.7438 estimate D2E/DX2 ! ! D119 D(3,9,14,15) 76.3817 estimate D2E/DX2 ! ! D120 D(3,9,14,16) -130.3548 estimate D2E/DX2 ! ! D121 D(5,9,14,1) 19.5756 estimate D2E/DX2 ! ! D122 D(5,9,14,8) -3.162 estimate D2E/DX2 ! ! D123 D(5,9,14,15) 95.9635 estimate D2E/DX2 ! ! D124 D(5,9,14,16) -110.7729 estimate D2E/DX2 ! ! D125 D(10,9,14,1) 115.9682 estimate D2E/DX2 ! ! D126 D(10,9,14,8) 93.2306 estimate D2E/DX2 ! ! D127 D(10,9,14,15) -167.6438 estimate D2E/DX2 ! ! D128 D(10,9,14,16) -14.3803 estimate D2E/DX2 ! ! D129 D(11,9,14,1) -48.3557 estimate D2E/DX2 ! ! D130 D(11,9,14,8) -71.0933 estimate D2E/DX2 ! ! D131 D(11,9,14,15) 28.0322 estimate D2E/DX2 ! ! D132 D(11,9,14,16) -178.7042 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 -1.440549 0.000124 0.304726 2 1 0 -1.804183 0.000168 1.317408 3 6 0 -1.070487 -1.207886 -0.253642 4 1 0 -1.357857 -2.129136 0.218336 5 1 0 -0.895115 -1.275241 -1.309990 6 6 0 -1.070275 1.208032 -0.253693 7 1 0 -0.894824 1.275284 -1.310029 8 1 0 -1.357474 2.129360 0.218235 9 6 0 1.440546 -0.000097 -0.304923 10 1 0 1.804069 -0.000126 -1.317651 11 6 0 1.070225 -1.207937 0.253701 12 1 0 1.357426 -2.129330 -0.218086 13 1 0 0.895365 -1.274743 1.310153 14 6 0 1.070420 1.207775 0.253732 15 1 0 0.895443 1.274544 1.310165 16 1 0 1.357865 2.129154 -0.217942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 C 1.381307 2.113268 0.000000 4 H 2.132616 2.437438 1.074266 0.000000 5 H 2.128699 3.058805 1.072922 1.810814 0.000000 6 C 1.381295 2.113271 2.415917 3.382633 2.704272 7 H 2.128681 3.058804 2.704246 3.760370 2.550525 8 H 2.132610 2.437455 3.382637 4.258496 3.760392 9 C 2.944890 3.627702 2.786874 3.554950 2.844550 10 H 3.627623 4.467999 3.294521 4.109710 2.985226 11 C 2.786754 3.294421 2.200010 2.597199 2.512414 12 H 3.554795 4.109534 2.597130 2.750132 2.644932 13 H 2.844760 2.985466 2.512867 2.645574 3.173479 14 C 2.786752 3.294399 3.267465 4.127077 3.531844 15 H 2.844628 2.985308 3.531689 4.225457 4.070960 16 H 3.554865 4.109553 4.127227 5.069371 4.225919 6 7 8 9 10 6 C 0.000000 7 H 1.072918 0.000000 8 H 1.074265 1.810824 0.000000 9 C 2.786829 2.844431 3.554883 0.000000 10 H 3.294466 2.985088 4.109624 1.075996 0.000000 11 C 3.267429 3.531722 4.127049 1.381331 2.113405 12 H 4.127103 4.225680 5.069270 2.132624 2.437631 13 H 3.531787 4.070967 4.225575 2.128477 3.058716 14 C 2.200013 2.512388 2.597162 1.381319 2.113412 15 H 2.512792 3.173401 2.645497 2.128463 3.058726 16 H 2.597230 2.645062 2.750148 2.132630 2.437682 11 12 13 14 15 11 C 0.000000 12 H 1.074259 0.000000 13 H 1.072907 1.810893 0.000000 14 C 2.415712 3.382492 2.703621 0.000000 15 H 2.703586 3.759699 2.549287 1.072906 0.000000 16 H 3.382508 4.258484 3.759720 1.074262 1.810885 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 1.440549 -0.000124 0.304726 2 1 0 1.804183 -0.000168 1.317408 3 6 0 1.070487 1.207886 -0.253642 4 1 0 1.357857 2.129136 0.218336 5 1 0 0.895115 1.275241 -1.309990 6 6 0 1.070275 -1.208032 -0.253693 7 1 0 0.894824 -1.275284 -1.310029 8 1 0 1.357474 -2.129360 0.218235 9 6 0 -1.440546 0.000097 -0.304923 10 1 0 -1.804069 0.000126 -1.317651 11 6 0 -1.070225 1.207937 0.253701 12 1 0 -1.357426 2.129330 -0.218086 13 1 0 -0.895365 1.274743 1.310153 14 6 0 -1.070420 -1.207775 0.253732 15 1 0 -0.895443 -1.274544 1.310165 16 1 0 -1.357865 -2.129154 -0.217942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620839 3.6635883 2.3300600 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 227.7205590290 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 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) (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 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=4687320. SCF Done: E(RHF) = -231.615184721 A.U. after 11 cycles Convg = 0.3187D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15291 Alpha occ. eigenvalues -- -11.15289 -1.08957 -1.03946 -0.94005 -0.87942 Alpha occ. eigenvalues -- -0.75814 -0.74720 -0.65314 -0.63691 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52960 -0.51244 -0.50426 -0.49625 Alpha occ. eigenvalues -- -0.47966 -0.30273 -0.30055 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28178 0.28799 0.31314 Alpha virt. eigenvalues -- 0.31971 0.32723 0.32982 0.37702 0.38174 Alpha virt. eigenvalues -- 0.38743 0.38749 0.41748 0.53957 0.53996 Alpha virt. eigenvalues -- 0.58238 0.58629 0.87533 0.88088 0.88576 Alpha virt. eigenvalues -- 0.93210 0.98207 0.99648 1.06219 1.07157 Alpha virt. eigenvalues -- 1.07221 1.08346 1.11640 1.13241 1.18320 Alpha virt. eigenvalues -- 1.24294 1.30014 1.30330 1.31629 1.33880 Alpha virt. eigenvalues -- 1.34737 1.38113 1.40391 1.41099 1.43295 Alpha virt. eigenvalues -- 1.46208 1.51050 1.60782 1.64793 1.65631 Alpha virt. eigenvalues -- 1.75798 1.86353 1.97244 2.23380 2.26210 Alpha virt. eigenvalues -- 2.66254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272661 0.405891 0.441307 -0.046093 -0.051644 0.441320 2 H 0.405891 0.464177 -0.040893 -0.002138 0.002194 -0.040892 3 C 0.441307 -0.040893 5.304099 0.389697 0.397101 -0.106022 4 H -0.046093 -0.002138 0.389697 0.470961 -0.023631 0.003064 5 H -0.051644 0.002194 0.397101 -0.023631 0.469694 0.000591 6 C 0.441320 -0.040892 -0.106022 0.003064 0.000591 5.304114 7 H -0.051646 0.002194 0.000591 -0.000016 0.001810 0.397104 8 H -0.046093 -0.002138 0.003064 -0.000058 -0.000016 0.389698 9 C -0.038419 0.000025 -0.036273 0.000513 -0.003745 -0.036278 10 H 0.000025 0.000003 0.000132 -0.000007 0.000265 0.000131 11 C -0.036281 0.000132 0.096416 -0.006586 -0.011859 -0.016875 12 H 0.000513 -0.000007 -0.006595 -0.000047 -0.000246 0.000124 13 H -0.003744 0.000265 -0.011846 -0.000246 0.000523 0.000322 14 C -0.036280 0.000131 -0.016872 0.000124 0.000322 0.096400 15 H -0.003745 0.000265 0.000322 -0.000005 0.000002 -0.011849 16 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006593 7 8 9 10 11 12 1 C -0.051646 -0.046093 -0.038419 0.000025 -0.036281 0.000513 2 H 0.002194 -0.002138 0.000025 0.000003 0.000132 -0.000007 3 C 0.000591 0.003064 -0.036273 0.000132 0.096416 -0.006595 4 H -0.000016 -0.000058 0.000513 -0.000007 -0.006586 -0.000047 5 H 0.001810 -0.000016 -0.003745 0.000265 -0.011859 -0.000246 6 C 0.397104 0.389698 -0.036278 0.000131 -0.016875 0.000124 7 H 0.469689 -0.023629 -0.003746 0.000265 0.000322 -0.000005 8 H -0.023629 0.470955 0.000513 -0.000007 0.000124 0.000000 9 C -0.003746 0.000513 5.272792 0.405880 0.441292 -0.046089 10 H 0.000265 -0.000007 0.405880 0.464160 -0.040875 -0.002137 11 C 0.000322 0.000124 0.441292 -0.040875 5.304174 0.389696 12 H -0.000005 0.000000 -0.046089 -0.002137 0.389696 0.470959 13 H 0.000002 -0.000005 -0.051682 0.002195 0.397111 -0.023621 14 C -0.011860 -0.006586 0.441300 -0.040874 -0.106107 0.003066 15 H 0.000524 -0.000246 -0.051684 0.002195 0.000588 -0.000016 16 H -0.000246 -0.000047 -0.046086 -0.002136 0.003066 -0.000058 13 14 15 16 1 C -0.003744 -0.036280 -0.003745 0.000512 2 H 0.000265 0.000131 0.000265 -0.000007 3 C -0.011846 -0.016872 0.000322 0.000124 4 H -0.000246 0.000124 -0.000005 0.000000 5 H 0.000523 0.000322 0.000002 -0.000005 6 C 0.000322 0.096400 -0.011849 -0.006593 7 H 0.000002 -0.011860 0.000524 -0.000246 8 H -0.000005 -0.006586 -0.000246 -0.000047 9 C -0.051682 0.441300 -0.051684 -0.046086 10 H 0.002195 -0.040874 0.002195 -0.002136 11 C 0.397111 -0.106107 0.000588 0.003066 12 H -0.023621 0.003066 -0.000016 -0.000058 13 H 0.469716 0.000587 0.001815 -0.000016 14 C 0.000587 5.304179 0.397112 0.389697 15 H 0.001815 0.397112 0.469717 -0.023622 16 H -0.000016 0.389697 -0.023622 0.470956 Mulliken atomic charges: 1 1 C -0.248286 2 H 0.210798 3 C -0.414352 4 H 0.214468 5 H 0.218644 6 C -0.414358 7 H 0.218647 8 H 0.214471 9 C -0.248314 10 H 0.210786 11 C -0.414339 12 H 0.214463 13 H 0.218624 14 C -0.414339 15 H 0.218627 16 H 0.214461 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037488 3 C 0.018760 6 C 0.018760 9 C -0.037528 11 C 0.018748 14 C 0.018749 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0000 Z= 0.0002 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9778 YY= -35.6204 ZZ= -36.6091 XY= 0.0009 XZ= 1.9070 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2420 YY= 3.1153 ZZ= 2.1267 XY= 0.0009 XZ= 1.9070 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= -0.0004 ZZZ= 0.0006 XYY= -0.0002 XXY= -0.0001 XXZ= 0.0031 XZZ= -0.0027 YZZ= 0.0004 YYZ= -0.0018 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9347 YYYY= -307.7229 ZZZZ= -87.0883 XXXY= 0.0070 XXXZ= 13.5817 YYYX= 0.0030 YYYZ= -0.0018 ZZZX= 2.5977 ZZZY= -0.0003 XXYY= -116.4352 XXZZ= -78.7505 YYZZ= -68.7577 XXYZ= -0.0004 YYXZ= 4.1291 ZZXY= -0.0001 N-N= 2.277205590290D+02 E-N=-9.937137200176D+02 KE= 2.311157253866D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009454 -0.000003861 -0.000003130 2 1 0.000017977 0.000001213 0.000004434 3 6 0.011031827 -0.000036639 0.002596036 4 1 -0.000035298 0.000023136 0.000003571 5 1 -0.000007615 0.000025976 0.000008973 6 6 0.011027537 0.000038945 0.002595277 7 1 -0.000010092 -0.000023367 0.000006439 8 1 -0.000036935 -0.000022229 0.000002319 9 6 -0.000049204 -0.000006094 0.000018044 10 1 -0.000028505 0.000002062 0.000001226 11 6 -0.010963103 -0.000012141 -0.002622023 12 1 0.000030139 0.000012120 0.000005040 13 1 -0.000029612 -0.000009173 -0.000002182 14 6 -0.010955026 0.000015772 -0.002614633 15 1 -0.000024504 0.000008851 -0.000000622 16 1 0.000022959 -0.000014572 0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.011031827 RMS 0.003261876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002324959 RMS 0.000461996 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 -1.440485 0.000163 0.304754 2 1 0 -1.804124 0.000201 1.317434 3 6 0 -1.070214 -1.207924 -0.253619 4 1 0 -1.357738 -2.129267 0.218403 5 1 0 -0.894982 -1.275325 -1.310065 6 6 0 -1.070274 1.208094 -0.253695 7 1 0 -0.894834 1.275343 -1.310046 8 1 0 -1.357493 2.129419 0.218225 9 6 0 1.440480 -0.000059 -0.304951 10 1 0 1.804009 -0.000094 -1.317678 11 6 0 1.069952 -1.207982 0.253674 12 1 0 1.357306 -2.129466 -0.218155 13 1 0 0.895238 -1.274811 1.310229 14 6 0 1.070419 1.207838 0.253735 15 1 0 0.895453 1.274599 1.310184 16 1 0 1.357883 2.129214 -0.217930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 C 1.381432 2.113385 0.000000 4 H 2.132785 2.437573 1.074406 0.000000 5 H 2.128869 3.058964 1.073000 1.810960 0.000000 6 C 1.381311 2.113289 2.416018 3.382823 2.704444 7 H 2.128708 3.058831 2.704332 3.760559 2.550667 8 H 2.132629 2.437481 3.382754 4.258686 3.760568 9 C 2.944775 3.627616 2.786603 3.554920 2.844458 10 H 3.627537 4.467935 3.294272 4.109692 2.985100 11 C 2.786488 3.294178 2.199467 2.596862 2.512127 12 H 3.554769 4.109520 2.596796 2.749918 2.644736 13 H 2.844669 2.985342 2.512587 2.645389 3.173457 14 C 2.786704 3.294365 3.267357 4.127162 3.531907 15 H 2.844588 2.985274 3.531606 4.225536 4.071053 16 H 3.554844 4.109541 4.127156 5.069482 4.225996 6 7 8 9 10 6 C 0.000000 7 H 1.072930 0.000000 8 H 1.074264 1.810832 0.000000 9 C 2.786781 2.844391 3.554862 0.000000 10 H 3.294431 2.985055 4.109613 1.075996 0.000000 11 C 3.267326 3.531644 4.126984 1.381460 2.113523 12 H 4.127192 4.225764 5.069385 2.132798 2.437769 13 H 3.531843 4.071055 4.225643 2.128636 3.058866 14 C 2.200011 2.512406 2.597177 1.381337 2.113431 15 H 2.512811 3.173442 2.645535 2.128490 3.058753 16 H 2.597245 2.645099 2.750181 2.132651 2.437709 11 12 13 14 15 11 C 0.000000 12 H 1.074396 0.000000 13 H 1.072986 1.811049 0.000000 14 C 2.415820 3.382689 2.703778 0.000000 15 H 2.703678 3.759892 2.549411 1.072919 0.000000 16 H 3.382631 4.258680 3.759880 1.074261 1.810895 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 1.440485 -0.000140 0.304754 2 1 0 1.804124 -0.000176 1.317434 3 6 0 1.070205 1.207944 -0.253618 4 1 0 1.357724 2.129289 0.218404 5 1 0 0.894973 1.275344 -1.310065 6 6 0 1.070281 -1.208074 -0.253694 7 1 0 0.894843 -1.275324 -1.310046 8 1 0 1.357507 -2.129397 0.218225 9 6 0 -1.440480 0.000062 -0.304951 10 1 0 -1.804009 0.000095 -1.317677 11 6 0 -1.069961 1.207988 0.253674 12 1 0 -1.357320 2.129470 -0.218155 13 1 0 -0.895247 1.274818 1.310229 14 6 0 -1.070411 -1.207832 0.253735 15 1 0 -0.895444 -1.274592 1.310184 16 1 0 -1.357869 -2.129210 -0.217930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617011 3.6640973 2.3301850 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 227.7197285220 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) = -231.615196318 A.U. after 8 cycles Convg = 0.4287D-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 0.000028507 0.000029009 -0.000056671 2 1 0.000019690 -0.000002623 0.000002474 3 6 0.011051159 -0.000086078 0.002619588 4 1 -0.000010177 0.000110071 -0.000043046 5 1 -0.000027363 0.000033552 0.000063945 6 6 0.010946456 -0.000034462 0.002603205 7 1 -0.000001769 -0.000024538 0.000019005 8 1 -0.000033533 -0.000022094 0.000006381 9 6 -0.000068301 0.000024973 0.000070761 10 1 -0.000030236 -0.000001340 0.000002937 11 6 -0.010982659 -0.000052453 -0.002643365 12 1 0.000005523 0.000097477 0.000051500 13 1 -0.000010349 -0.000004572 -0.000057978 14 6 -0.010873835 -0.000060563 -0.002622563 15 1 -0.000032830 0.000007996 -0.000013228 16 1 0.000019718 -0.000014354 -0.000002945 ------------------------------------------------------------------- Cartesian Forces: Max 0.011051159 RMS 0.003254446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002313487 RMS 0.000458817 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 -1.440485 0.000085 0.304754 2 1 0 -1.804124 0.000135 1.317434 3 6 0 -1.070486 -1.207949 -0.253644 4 1 0 -1.357876 -2.129196 0.218326 5 1 0 -0.895126 -1.275299 -1.310006 6 6 0 -1.070002 1.208070 -0.253669 7 1 0 -0.894691 1.275368 -1.310105 8 1 0 -1.357356 2.129490 0.218302 9 6 0 1.440480 -0.000134 -0.304951 10 1 0 1.804009 -0.000158 -1.317678 11 6 0 1.070223 -1.208000 0.253704 12 1 0 1.357444 -2.129390 -0.218074 13 1 0 0.895375 -1.274798 1.310171 14 6 0 1.070147 1.207820 0.253705 15 1 0 0.895316 1.274612 1.310241 16 1 0 1.357744 2.129290 -0.218012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 C 1.381323 2.113286 0.000000 4 H 2.132635 2.437463 1.074265 0.000000 5 H 2.128725 3.058832 1.072934 1.810822 0.000000 6 C 1.381420 2.113388 2.416018 3.382749 2.704358 7 H 2.128851 3.058963 2.704418 3.760545 2.550667 8 H 2.132780 2.437590 3.382828 4.258686 3.760581 9 C 2.944775 3.627616 2.786826 3.554929 2.844510 10 H 3.627537 4.467935 3.294487 4.109699 2.985192 11 C 2.786706 3.294387 2.200009 2.597214 2.512432 12 H 3.554774 4.109523 2.597145 2.750164 2.644968 13 H 2.844720 2.985432 2.512886 2.645611 3.173519 14 C 2.786486 3.294156 3.267362 4.127012 3.531766 15 H 2.844537 2.985184 3.531745 4.225525 4.071047 16 H 3.554839 4.109539 4.127315 5.069486 4.226003 6 7 8 9 10 6 C 0.000000 7 H 1.072996 0.000000 8 H 1.074404 1.810970 0.000000 9 C 2.786558 2.844339 3.554853 0.000000 10 H 3.294217 2.984963 4.109606 1.075996 0.000000 11 C 3.267321 3.531785 4.127134 1.381349 2.113425 12 H 4.127033 4.225757 5.069381 2.132645 2.437658 13 H 3.531704 4.071060 4.225654 2.128504 3.058744 14 C 2.199470 2.512101 2.596825 1.381448 2.113530 15 H 2.512512 3.173380 2.645312 2.128622 3.058876 16 H 2.596896 2.644866 2.749934 2.132803 2.437820 11 12 13 14 15 11 C 0.000000 12 H 1.074258 0.000000 13 H 1.072919 1.810902 0.000000 14 C 2.415820 3.382616 2.703713 0.000000 15 H 2.703743 3.759859 2.549411 1.072985 0.000000 16 H 3.382704 4.258680 3.759913 1.074399 1.811041 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 1.440485 -0.000108 0.304754 2 1 0 1.804124 -0.000160 1.317434 3 6 0 1.070494 1.207928 -0.253644 4 1 0 1.357890 2.129174 0.218326 5 1 0 0.895134 1.275280 -1.310006 6 6 0 1.069993 -1.208090 -0.253669 7 1 0 0.894682 -1.275387 -1.310105 8 1 0 1.357341 -2.129512 0.218302 9 6 0 -1.440480 0.000131 -0.304951 10 1 0 -1.804009 0.000158 -1.317677 11 6 0 -1.070215 1.207994 0.253705 12 1 0 -1.357429 2.129387 -0.218073 13 1 0 -0.895366 1.274792 1.310171 14 6 0 -1.070156 -1.207826 0.253705 15 1 0 -0.895325 -1.274619 1.310242 16 1 0 -1.357759 -2.129293 -0.218011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617012 3.6640973 2.3301850 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 227.7197287205 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) = -231.615196312 A.U. after 7 cycles Convg = 0.9911D-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 0.000028503 -0.000036715 -0.000056675 2 1 0.000019692 0.000005046 0.000002476 3 6 0.010950771 0.000036782 0.002603959 4 1 -0.000031899 0.000022997 0.000007634 5 1 0.000000707 0.000027147 0.000021540 6 6 0.011046867 0.000088368 0.002618831 7 1 -0.000029842 -0.000030935 0.000061406 8 1 -0.000011831 -0.000109166 -0.000044292 9 6 -0.000068299 -0.000037175 0.000070765 10 1 -0.000030241 0.000005466 0.000002934 11 6 -0.010881901 0.000064177 -0.002629947 12 1 0.000026897 0.000011905 0.000000864 13 1 -0.000037938 -0.000008314 -0.000014793 14 6 -0.010974560 0.000056105 -0.002635994 15 1 -0.000005240 0.000004250 -0.000056394 16 1 -0.000001687 -0.000099937 0.000047688 ------------------------------------------------------------------- Cartesian Forces: Max 0.011046867 RMS 0.003254446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002312307 RMS 0.000458818 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 --- -0.02326 0.00453 0.01791 0.01863 0.02071 Eigenvalues --- 0.02535 0.03355 0.03812 0.03855 0.03919 Eigenvalues --- 0.04143 0.04219 0.04425 0.04913 0.04926 Eigenvalues --- 0.05011 0.05096 0.05631 0.05876 0.06216 Eigenvalues --- 0.06547 0.06582 0.06712 0.09485 0.09885 Eigenvalues --- 0.10292 0.10375 0.12329 0.25373 0.25543 Eigenvalues --- 0.25727 0.26712 0.27798 0.28264 0.28828 Eigenvalues --- 0.28831 0.32188 0.32758 0.33115 0.33524 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31182 0.31167 -0.23761 0.23747 -0.23677 R12 R24 R16 R21 R13 1 0.23660 -0.16367 0.16351 -0.16091 0.16075 RFO step: Lambda0=1.764498270D-12 Lambda=-5.00120986D-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)= 0.00853355 RMS(Int)= 0.00010930 Iteration 2 RMS(Cart)= 0.00007572 RMS(Int)= 0.00007488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 -0.00130 -0.00130 2.03203 R2 2.61029 0.00060 0.00000 0.00287 0.00274 2.61303 R3 2.61027 0.00060 0.00000 0.00292 0.00280 2.61306 R4 5.26620 -0.00134 0.00000 -0.07031 -0.07026 5.19594 R5 5.37582 -0.00057 0.00000 -0.03453 -0.03452 5.34130 R6 5.26620 -0.00134 0.00000 -0.07028 -0.07023 5.19597 R7 5.37557 -0.00057 0.00000 -0.03443 -0.03442 5.34114 R8 2.03007 0.00058 0.00000 0.00068 0.00063 2.03070 R9 2.02753 0.00038 0.00000 0.00083 0.00084 2.02836 R10 5.26643 -0.00137 0.00000 -0.07083 -0.07078 5.19565 R11 4.15742 -0.00232 0.00000 -0.10196 -0.10197 4.05545 R12 4.90786 -0.00136 0.00000 -0.07367 -0.07363 4.83423 R13 4.74863 -0.00112 0.00000 -0.05877 -0.05876 4.68987 R14 4.90799 -0.00137 0.00000 -0.07377 -0.07374 4.83426 R15 5.37542 -0.00057 0.00000 -0.03539 -0.03539 5.34003 R16 4.74777 -0.00114 0.00000 -0.05976 -0.05978 4.68800 R17 2.02752 0.00038 0.00000 0.00083 0.00084 2.02836 R18 2.03007 0.00058 0.00000 0.00068 0.00064 2.03070 R19 5.26634 -0.00137 0.00000 -0.07077 -0.07073 5.19562 R20 4.15742 -0.00232 0.00000 -0.10190 -0.10190 4.05552 R21 4.74849 -0.00111 0.00000 -0.05863 -0.05862 4.68986 R22 4.90805 -0.00136 0.00000 -0.07363 -0.07360 4.83446 R23 5.37520 -0.00057 0.00000 -0.03528 -0.03528 5.33992 R24 4.74772 -0.00114 0.00000 -0.05963 -0.05965 4.68808 R25 4.90792 -0.00137 0.00000 -0.07370 -0.07367 4.83426 R26 2.03334 -0.00001 0.00000 -0.00119 -0.00119 2.03215 R27 2.61034 0.00062 0.00000 0.00286 0.00274 2.61308 R28 2.61031 0.00062 0.00000 0.00292 0.00280 2.61311 R29 2.03006 0.00057 0.00000 0.00064 0.00059 2.03064 R30 2.02750 0.00040 0.00000 0.00086 0.00088 2.02838 R31 2.02750 0.00040 0.00000 0.00087 0.00089 2.02838 R32 2.03006 0.00057 0.00000 0.00064 0.00059 2.03065 A1 2.06125 0.00003 0.00000 0.00000 -0.00002 2.06123 A2 2.06127 0.00003 0.00000 0.00000 -0.00002 2.06125 A3 1.89836 0.00006 0.00000 0.00125 0.00124 1.89960 A4 1.51565 -0.00008 0.00000 -0.00232 -0.00230 1.51335 A5 1.89833 0.00006 0.00000 0.00123 0.00123 1.89956 A6 1.51562 -0.00008 0.00000 -0.00233 -0.00231 1.51331 A7 2.12884 -0.00015 0.00000 -0.00486 -0.00502 2.12383 A8 1.70136 0.00000 0.00000 -0.00324 -0.00321 1.69816 A9 1.89091 0.00001 0.00000 -0.00373 -0.00377 1.88714 A10 1.70133 0.00000 0.00000 -0.00323 -0.00320 1.69814 A11 1.89090 0.00001 0.00000 -0.00371 -0.00376 1.88713 A12 0.89659 0.00044 0.00000 0.01262 0.01272 0.90930 A13 1.00133 0.00042 0.00000 0.01190 0.01193 1.01326 A14 1.00132 0.00043 0.00000 0.01190 0.01193 1.01324 A15 0.92923 0.00033 0.00000 0.00922 0.00919 0.93842 A16 2.09521 -0.00020 0.00000 -0.00802 -0.00817 2.08705 A17 2.09056 -0.00003 0.00000 -0.00151 -0.00177 2.08879 A18 1.44024 0.00001 0.00000 0.00323 0.00320 1.44345 A19 2.15940 0.00038 0.00000 0.01428 0.01435 2.17375 A20 2.00694 -0.00014 0.00000 -0.00711 -0.00748 1.99947 A21 2.24052 0.00052 0.00000 0.01846 0.01854 2.25905 A22 1.51056 0.00016 0.00000 0.00916 0.00914 1.51970 A23 1.48373 0.00010 0.00000 0.00515 0.00514 1.48887 A24 1.40849 0.00025 0.00000 0.01128 0.01124 1.41973 A25 2.07506 0.00062 0.00000 0.02296 0.02296 2.09801 A26 0.81165 0.00041 0.00000 0.01086 0.01095 0.82260 A27 0.82044 0.00040 0.00000 0.01171 0.01178 0.83222 A28 0.72379 0.00035 0.00000 0.00925 0.00928 0.73307 A29 2.09056 -0.00003 0.00000 -0.00150 -0.00176 2.08880 A30 2.09522 -0.00020 0.00000 -0.00804 -0.00817 2.08705 A31 1.44027 0.00000 0.00000 0.00320 0.00318 1.44345 A32 2.15938 0.00038 0.00000 0.01425 0.01431 2.17369 A33 2.00697 -0.00014 0.00000 -0.00713 -0.00748 1.99949 A34 2.07505 0.00062 0.00000 0.02298 0.02298 2.09803 A35 1.40853 0.00025 0.00000 0.01131 0.01127 1.41980 A36 2.24048 0.00052 0.00000 0.01847 0.01855 2.25903 A37 1.48372 0.00010 0.00000 0.00515 0.00515 1.48887 A38 1.51049 0.00016 0.00000 0.00917 0.00915 1.51964 A39 0.82045 0.00040 0.00000 0.01172 0.01178 0.83223 A40 0.81165 0.00041 0.00000 0.01087 0.01095 0.82260 A41 0.72378 0.00035 0.00000 0.00924 0.00926 0.73304 A42 0.89663 0.00043 0.00000 0.01270 0.01279 0.90943 A43 1.00161 0.00043 0.00000 0.01234 0.01238 1.01399 A44 1.89834 0.00005 0.00000 0.00111 0.00111 1.89945 A45 1.70126 0.00001 0.00000 -0.00302 -0.00299 1.69827 A46 1.00161 0.00043 0.00000 0.01234 0.01237 1.01398 A47 0.92979 0.00035 0.00000 0.01003 0.01003 0.93982 A48 1.51561 -0.00008 0.00000 -0.00252 -0.00249 1.51311 A49 1.89112 0.00003 0.00000 -0.00312 -0.00316 1.88796 A50 1.89832 0.00005 0.00000 0.00110 0.00109 1.89942 A51 1.70126 0.00001 0.00000 -0.00302 -0.00300 1.69826 A52 1.51558 -0.00008 0.00000 -0.00253 -0.00251 1.51308 A53 1.89110 0.00003 0.00000 -0.00313 -0.00317 1.88793 A54 2.06143 0.00002 0.00000 0.00002 -0.00001 2.06142 A55 2.06145 0.00002 0.00000 0.00000 -0.00002 2.06144 A56 2.12847 -0.00012 0.00000 -0.00481 -0.00495 2.12352 A57 0.81166 0.00040 0.00000 0.01084 0.01093 0.82259 A58 0.82061 0.00040 0.00000 0.01192 0.01199 0.83260 A59 1.44032 -0.00001 0.00000 0.00305 0.00302 1.44333 A60 2.24047 0.00052 0.00000 0.01845 0.01853 2.25899 A61 0.72380 0.00034 0.00000 0.00916 0.00919 0.73299 A62 2.15948 0.00036 0.00000 0.01405 0.01412 2.17360 A63 1.51050 0.00017 0.00000 0.00922 0.00920 1.51970 A64 1.40905 0.00027 0.00000 0.01209 0.01207 1.42111 A65 1.48351 0.00010 0.00000 0.00484 0.00483 1.48834 A66 2.07565 0.00063 0.00000 0.02363 0.02365 2.09930 A67 2.09520 -0.00019 0.00000 -0.00808 -0.00822 2.08698 A68 2.09018 -0.00008 0.00000 -0.00232 -0.00261 2.08757 A69 2.00711 -0.00011 0.00000 -0.00642 -0.00678 2.00033 A70 0.82061 0.00040 0.00000 0.01192 0.01200 0.83260 A71 0.81167 0.00040 0.00000 0.01084 0.01093 0.82259 A72 1.44032 -0.00001 0.00000 0.00303 0.00300 1.44332 A73 2.24057 0.00052 0.00000 0.01845 0.01852 2.25910 A74 0.72382 0.00034 0.00000 0.00915 0.00917 0.73299 A75 2.07558 0.00063 0.00000 0.02366 0.02368 2.09926 A76 1.48366 0.00010 0.00000 0.00483 0.00482 1.48848 A77 2.15946 0.00036 0.00000 0.01403 0.01409 2.17355 A78 1.40901 0.00027 0.00000 0.01213 0.01210 1.42111 A79 1.51055 0.00016 0.00000 0.00921 0.00920 1.51975 A80 2.09018 -0.00008 0.00000 -0.00231 -0.00260 2.08758 A81 2.09522 -0.00019 0.00000 -0.00810 -0.00823 2.08700 A82 2.00710 -0.00011 0.00000 -0.00643 -0.00679 2.00031 D1 0.25067 0.00049 0.00000 0.02222 0.02217 0.27283 D2 2.92612 -0.00045 0.00000 -0.01998 -0.01995 2.90617 D3 -2.02422 -0.00007 0.00000 0.00056 0.00056 -2.02366 D4 -1.62746 0.00013 0.00000 0.00429 0.00432 -1.62314 D5 3.11866 0.00012 0.00000 0.00180 0.00177 3.12043 D6 -0.48907 -0.00082 0.00000 -0.04039 -0.04035 -0.52942 D7 0.84377 -0.00045 0.00000 -0.01985 -0.01984 0.82394 D8 1.24054 -0.00024 0.00000 -0.01612 -0.01608 1.22446 D9 2.27478 0.00057 0.00000 0.02158 0.02153 2.29631 D10 -1.33295 -0.00037 0.00000 -0.02062 -0.02059 -1.35354 D11 -0.00011 0.00000 0.00000 -0.00008 -0.00008 -0.00018 D12 0.39665 0.00021 0.00000 0.00365 0.00369 0.40034 D13 1.93285 0.00041 0.00000 0.01728 0.01723 1.95008 D14 -1.67489 -0.00053 0.00000 -0.02491 -0.02489 -1.69978 D15 -0.34204 -0.00015 0.00000 -0.00437 -0.00438 -0.34642 D16 0.05472 0.00005 0.00000 -0.00065 -0.00062 0.05410 D17 -2.92620 0.00045 0.00000 0.02000 0.01998 -2.90622 D18 -0.25067 -0.00049 0.00000 -0.02220 -0.02216 -0.27283 D19 2.02421 0.00008 0.00000 -0.00056 -0.00055 2.02366 D20 1.62734 -0.00013 0.00000 -0.00429 -0.00432 1.62302 D21 0.48899 0.00082 0.00000 0.04041 0.04037 0.52937 D22 -3.11866 -0.00012 0.00000 -0.00179 -0.00176 -3.12042 D23 -0.84379 0.00045 0.00000 0.01986 0.01985 -0.82394 D24 -1.24065 0.00024 0.00000 0.01612 0.01607 -1.22458 D25 1.33285 0.00037 0.00000 0.02062 0.02059 1.35345 D26 -2.27480 -0.00057 0.00000 -0.02158 -0.02154 -2.29634 D27 0.00007 0.00000 0.00000 0.00007 0.00007 0.00014 D28 -0.39679 -0.00021 0.00000 -0.00367 -0.00371 -0.40050 D29 1.67476 0.00053 0.00000 0.02492 0.02490 1.69966 D30 -1.93289 -0.00041 0.00000 -0.01728 -0.01724 -1.95012 D31 0.34199 0.00015 0.00000 0.00436 0.00437 0.34636 D32 -0.05488 -0.00005 0.00000 0.00062 0.00060 -0.05428 D33 1.45161 -0.00013 0.00000 -0.00433 -0.00434 1.44727 D34 2.46656 -0.00004 0.00000 -0.00279 -0.00280 2.46376 D35 -2.14897 -0.00005 0.00000 0.00099 0.00100 -2.14797 D36 1.99274 0.00002 0.00000 0.00258 0.00261 1.99534 D37 -2.68275 -0.00008 0.00000 -0.00545 -0.00547 -2.68822 D38 -1.66780 0.00001 0.00000 -0.00390 -0.00393 -1.67173 D39 -0.00015 0.00001 0.00000 -0.00013 -0.00013 -0.00028 D40 -2.14162 0.00008 0.00000 0.00146 0.00148 -2.14014 D41 -3.09664 -0.00001 0.00000 -0.00099 -0.00097 -3.09761 D42 -2.08170 0.00008 0.00000 0.00055 0.00057 -2.08112 D43 -0.41404 0.00008 0.00000 0.00433 0.00437 -0.40967 D44 -2.55552 0.00015 0.00000 0.00591 0.00598 -2.54953 D45 2.73162 -0.00005 0.00000 -0.00183 -0.00181 2.72981 D46 -2.53662 0.00004 0.00000 -0.00029 -0.00027 -2.53689 D47 -0.86897 0.00004 0.00000 0.00348 0.00353 -0.86543 D48 -3.01044 0.00011 0.00000 0.00507 0.00514 -3.00530 D49 -2.46661 0.00004 0.00000 0.00281 0.00282 -2.46380 D50 -1.45165 0.00013 0.00000 0.00432 0.00434 -1.44731 D51 2.14902 0.00005 0.00000 -0.00097 -0.00098 2.14804 D52 -1.99261 -0.00002 0.00000 -0.00259 -0.00262 -1.99523 D53 1.66776 -0.00001 0.00000 0.00392 0.00395 1.67171 D54 2.68273 0.00008 0.00000 0.00544 0.00547 2.68820 D55 0.00022 -0.00001 0.00000 0.00015 0.00015 0.00037 D56 2.14177 -0.00008 0.00000 -0.00147 -0.00149 2.14028 D57 2.08159 -0.00008 0.00000 -0.00056 -0.00058 2.08101 D58 3.09656 0.00001 0.00000 0.00096 0.00094 3.09750 D59 0.41405 -0.00008 0.00000 -0.00433 -0.00438 0.40966 D60 2.55560 -0.00015 0.00000 -0.00595 -0.00602 2.54958 D61 2.53651 -0.00004 0.00000 0.00029 0.00027 2.53677 D62 -2.73171 0.00005 0.00000 0.00181 0.00178 -2.72993 D63 0.86896 -0.00004 0.00000 -0.00348 -0.00353 0.86543 D64 3.01051 -0.00011 0.00000 -0.00510 -0.00517 3.00534 D65 -0.41383 0.00007 0.00000 0.00449 0.00453 -0.40930 D66 -0.86864 0.00004 0.00000 0.00379 0.00384 -0.86480 D67 -2.14877 -0.00005 0.00000 0.00121 0.00122 -2.14755 D68 0.00022 -0.00001 0.00000 0.00015 0.00015 0.00037 D69 -2.55528 0.00015 0.00000 0.00584 0.00590 -2.54937 D70 -3.01009 0.00012 0.00000 0.00514 0.00521 -3.00488 D71 1.99297 0.00003 0.00000 0.00256 0.00259 1.99556 D72 -2.14123 0.00007 0.00000 0.00150 0.00152 -2.13971 D73 -3.09642 -0.00001 0.00000 -0.00092 -0.00090 -3.09732 D74 2.73196 -0.00004 0.00000 -0.00162 -0.00160 2.73036 D75 1.45183 -0.00013 0.00000 -0.00420 -0.00422 1.44761 D76 -2.68237 -0.00009 0.00000 -0.00526 -0.00529 -2.68766 D77 -2.08139 0.00009 0.00000 0.00085 0.00087 -2.08052 D78 -2.53620 0.00005 0.00000 0.00015 0.00017 -2.53603 D79 2.46685 -0.00003 0.00000 -0.00243 -0.00244 2.46441 D80 -1.66735 0.00001 0.00000 -0.00349 -0.00352 -1.67086 D81 2.01861 0.00006 0.00000 -0.00026 -0.00019 2.01842 D82 0.94696 -0.00033 0.00000 -0.01105 -0.01123 0.93573 D83 0.41383 -0.00007 0.00000 -0.00449 -0.00454 0.40929 D84 0.86863 -0.00004 0.00000 -0.00379 -0.00384 0.86479 D85 2.14880 0.00005 0.00000 -0.00118 -0.00119 2.14761 D86 -0.00015 0.00001 0.00000 -0.00013 -0.00013 -0.00028 D87 2.55531 -0.00015 0.00000 -0.00587 -0.00594 2.54937 D88 3.01011 -0.00012 0.00000 -0.00516 -0.00523 3.00487 D89 -1.99290 -0.00003 0.00000 -0.00256 -0.00259 -1.99550 D90 2.14133 -0.00007 0.00000 -0.00151 -0.00153 2.13980 D91 2.08129 -0.00009 0.00000 -0.00086 -0.00088 2.08041 D92 2.53609 -0.00005 0.00000 -0.00015 -0.00017 2.53592 D93 -2.46692 0.00003 0.00000 0.00246 0.00247 -2.46445 D94 1.66731 -0.00001 0.00000 0.00351 0.00353 1.67084 D95 3.09629 0.00001 0.00000 0.00089 0.00087 3.09717 D96 -2.73209 0.00004 0.00000 0.00160 0.00158 -2.73051 D97 -1.45192 0.00013 0.00000 0.00421 0.00422 -1.44770 D98 2.68231 0.00009 0.00000 0.00526 0.00529 2.68760 D99 -2.01872 -0.00006 0.00000 0.00027 0.00021 -2.01851 D100 -0.94691 0.00033 0.00000 0.01106 0.01124 -0.93567 D101 0.00007 0.00000 0.00000 0.00007 0.00007 0.00014 D102 0.39685 0.00018 0.00000 0.00380 0.00383 0.40068 D103 2.27495 0.00056 0.00000 0.02157 0.02153 2.29647 D104 -1.33329 -0.00037 0.00000 -0.02080 -0.02076 -1.35405 D105 -0.34172 -0.00015 0.00000 -0.00410 -0.00410 -0.34582 D106 0.05506 0.00004 0.00000 -0.00036 -0.00034 0.05473 D107 1.93316 0.00041 0.00000 0.01740 0.01736 1.95052 D108 -1.67508 -0.00052 0.00000 -0.02496 -0.02493 -1.70001 D109 -2.02403 -0.00008 0.00000 0.00073 0.00072 -2.02331 D110 -1.62725 0.00011 0.00000 0.00446 0.00449 -1.62277 D111 0.25084 0.00049 0.00000 0.02223 0.02218 0.27302 D112 2.92579 -0.00044 0.00000 -0.02014 -0.02011 2.90568 D113 0.84397 -0.00044 0.00000 -0.01936 -0.01936 0.82461 D114 1.24075 -0.00026 0.00000 -0.01563 -0.01559 1.22516 D115 3.11884 0.00012 0.00000 0.00214 0.00211 3.12094 D116 -0.48940 -0.00081 0.00000 -0.04023 -0.04019 -0.52958 D117 -0.00011 0.00000 0.00000 -0.00008 -0.00008 -0.00018 D118 -0.39695 -0.00018 0.00000 -0.00383 -0.00386 -0.40081 D119 1.33311 0.00037 0.00000 0.02082 0.02078 1.35389 D120 -2.27512 -0.00056 0.00000 -0.02156 -0.02152 -2.29664 D121 0.34166 0.00015 0.00000 0.00409 0.00410 0.34575 D122 -0.05519 -0.00004 0.00000 0.00034 0.00032 -0.05487 D123 1.67488 0.00052 0.00000 0.02498 0.02495 1.69983 D124 -1.93335 -0.00041 0.00000 -0.01739 -0.01735 -1.95070 D125 2.02403 0.00008 0.00000 -0.00072 -0.00072 2.02331 D126 1.62718 -0.00011 0.00000 -0.00447 -0.00450 1.62268 D127 -2.92594 0.00044 0.00000 0.02017 0.02014 -2.90580 D128 -0.25098 -0.00048 0.00000 -0.02220 -0.02216 -0.27314 D129 -0.84397 0.00044 0.00000 0.01937 0.01936 -0.82461 D130 -1.24081 0.00026 0.00000 0.01561 0.01558 -1.22523 D131 0.48925 0.00081 0.00000 0.04026 0.04022 0.52947 D132 -3.11898 -0.00012 0.00000 -0.00212 -0.00208 -3.12106 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050846 0.001800 NO RMS Displacement 0.008530 0.001200 NO Predicted change in Energy=-2.044882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426246 0.000113 0.304369 2 1 0 -1.790587 0.000162 1.316065 3 6 0 -1.043643 -1.207479 -0.250025 4 1 0 -1.344155 -2.125891 0.220060 5 1 0 -0.884860 -1.279502 -1.309134 6 6 0 -1.043446 1.207629 -0.250098 7 1 0 -0.884603 1.279559 -1.309201 8 1 0 -1.343800 2.126118 0.219939 9 6 0 1.425885 -0.000109 -0.304700 10 1 0 1.789923 -0.000130 -1.316574 11 6 0 1.043318 -1.207554 0.250106 12 1 0 1.343724 -2.126047 -0.219818 13 1 0 0.885637 -1.278166 1.309484 14 6 0 1.043524 1.207396 0.250159 15 1 0 0.885751 1.277976 1.309527 16 1 0 1.344174 2.125869 -0.219661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075301 0.000000 3 C 1.382757 2.113992 0.000000 4 H 2.129259 2.433235 1.074601 0.000000 5 H 2.129297 3.057703 1.073364 1.807142 0.000000 6 C 1.382774 2.114016 2.415108 3.379916 2.707864 7 H 2.129311 3.057725 2.707860 3.761239 2.559061 8 H 2.129277 2.433269 3.379915 4.252009 3.761241 9 C 2.916439 3.601746 2.749418 3.530927 2.825822 10 H 3.601555 4.444192 3.259496 4.086875 2.965014 11 C 2.749573 3.259734 2.146052 2.558178 2.480781 12 H 3.531015 4.087005 2.558164 2.723635 2.621037 13 H 2.826492 2.965863 2.481771 2.622490 3.160984 14 C 2.749587 3.259717 3.230800 4.100332 3.512081 15 H 2.826412 2.965744 3.511731 4.212568 4.066096 16 H 3.531101 4.087030 4.100464 5.049548 4.213323 6 7 8 9 10 6 C 0.000000 7 H 1.073361 0.000000 8 H 1.074602 1.807150 0.000000 9 C 2.749401 2.825762 3.530898 0.000000 10 H 3.259453 2.964920 4.086810 1.075366 0.000000 11 C 3.230774 3.511986 4.100318 1.382783 2.114184 12 H 4.100353 4.213117 5.049463 2.129217 2.433411 13 H 3.511814 4.066106 4.212677 2.128588 3.057334 14 C 2.146090 2.480823 2.558178 1.382801 2.114210 15 H 2.481769 3.160995 2.622487 2.128609 3.057366 16 H 2.558285 2.621218 2.723684 2.129247 2.433471 11 12 13 14 15 11 C 0.000000 12 H 1.074571 0.000000 13 H 1.073374 1.807626 0.000000 14 C 2.414950 3.379769 2.706495 0.000000 15 H 2.706485 3.759789 2.556143 1.073375 0.000000 16 H 3.379778 4.251916 3.759787 1.074576 1.807620 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 1.427345 -0.000112 0.298927 2 1 0 1.795550 -0.000160 1.309223 3 6 0 1.042624 1.207480 -0.254001 4 1 0 1.344928 2.125893 0.214932 5 1 0 0.879794 1.279502 -1.312496 6 6 0 1.042432 -1.207628 -0.254074 7 1 0 0.879544 -1.279559 -1.312562 8 1 0 1.344582 -2.126116 0.214813 9 6 0 -1.427092 0.000104 -0.299239 10 1 0 -1.794994 0.000125 -1.309714 11 6 0 -1.042411 1.207550 0.254101 12 1 0 -1.344613 2.126042 -0.214672 13 1 0 -0.880683 1.278163 1.312869 14 6 0 -1.042610 -1.207400 0.254155 15 1 0 -0.880790 -1.277980 1.312912 16 1 0 -1.345052 -2.125874 -0.214513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685490 3.7771161 2.3751025 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 228.9797353603 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) = -231.617175432 A.U. after 11 cycles Convg = 0.7368D-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 -0.000694055 0.000014767 -0.000539585 2 1 -0.000134907 0.000001891 0.000454126 3 6 0.007885610 -0.000508569 0.002205241 4 1 0.000362931 -0.000276251 0.000153950 5 1 0.000395373 0.000311084 0.000107421 6 6 0.007883791 0.000495174 0.002219917 7 1 0.000394397 -0.000310578 0.000105532 8 1 0.000360876 0.000275546 0.000152444 9 6 0.000730278 0.000014414 0.000424360 10 1 0.000100211 0.000002338 -0.000421253 11 6 -0.007798515 -0.000338225 -0.002190599 12 1 -0.000378656 -0.000312209 -0.000109943 13 1 -0.000466884 0.000175556 -0.000124946 14 6 -0.007792145 0.000324684 -0.002199075 15 1 -0.000463351 -0.000177682 -0.000124811 16 1 -0.000384954 0.000308060 -0.000112779 ------------------------------------------------------------------- Cartesian Forces: Max 0.007885610 RMS 0.002371459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001750648 RMS 0.000360355 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 --- -0.02321 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02491 0.03324 0.03786 0.03820 0.03953 Eigenvalues --- 0.04164 0.04201 0.04438 0.04931 0.04939 Eigenvalues --- 0.04966 0.05135 0.05664 0.05905 0.06190 Eigenvalues --- 0.06619 0.06643 0.06732 0.09517 0.09959 Eigenvalues --- 0.10323 0.10425 0.12445 0.25150 0.25345 Eigenvalues --- 0.25468 0.26570 0.27522 0.28016 0.28535 Eigenvalues --- 0.28640 0.32048 0.32614 0.32930 0.33390 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 0.31227 -0.31219 0.23733 -0.23722 0.23646 R12 R24 R16 R21 R13 1 -0.23633 0.16372 -0.16360 0.16094 -0.16082 RFO step: Lambda0=8.994062439D-11 Lambda=-3.02637670D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00857003 RMS(Int)= 0.00010104 Iteration 2 RMS(Cart)= 0.00007248 RMS(Int)= 0.00006721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03203 0.00047 0.00000 0.00071 0.00071 2.03274 R2 2.61303 0.00077 0.00000 0.00467 0.00455 2.61759 R3 2.61306 0.00076 0.00000 0.00467 0.00455 2.61762 R4 5.19594 -0.00072 0.00000 -0.06481 -0.06478 5.13116 R5 5.34130 -0.00043 0.00000 -0.03782 -0.03778 5.30352 R6 5.19597 -0.00073 0.00000 -0.06481 -0.06478 5.13119 R7 5.34114 -0.00043 0.00000 -0.03776 -0.03771 5.30343 R8 2.03070 0.00061 0.00000 0.00132 0.00125 2.03195 R9 2.02836 0.00030 0.00000 0.00134 0.00129 2.02966 R10 5.19565 -0.00073 0.00000 -0.06523 -0.06521 5.13044 R11 4.05545 -0.00175 0.00000 -0.10054 -0.10058 3.95487 R12 4.83423 -0.00109 0.00000 -0.07465 -0.07462 4.75961 R13 4.68987 -0.00100 0.00000 -0.06461 -0.06459 4.62528 R14 4.83426 -0.00109 0.00000 -0.07449 -0.07447 4.75979 R15 5.34003 -0.00045 0.00000 -0.03895 -0.03890 5.30113 R16 4.68800 -0.00100 0.00000 -0.06523 -0.06522 4.62278 R17 2.02836 0.00030 0.00000 0.00135 0.00130 2.02966 R18 2.03070 0.00061 0.00000 0.00131 0.00125 2.03195 R19 5.19562 -0.00073 0.00000 -0.06521 -0.06519 5.13043 R20 4.05552 -0.00175 0.00000 -0.10052 -0.10056 3.95496 R21 4.68986 -0.00100 0.00000 -0.06452 -0.06449 4.62537 R22 4.83446 -0.00110 0.00000 -0.07465 -0.07462 4.75984 R23 5.33992 -0.00045 0.00000 -0.03887 -0.03883 5.30109 R24 4.68808 -0.00100 0.00000 -0.06515 -0.06514 4.62294 R25 4.83426 -0.00109 0.00000 -0.07444 -0.07442 4.75984 R26 2.03215 0.00043 0.00000 0.00067 0.00067 2.03281 R27 2.61308 0.00077 0.00000 0.00466 0.00455 2.61763 R28 2.61311 0.00076 0.00000 0.00466 0.00455 2.61766 R29 2.03064 0.00062 0.00000 0.00133 0.00125 2.03190 R30 2.02838 0.00033 0.00000 0.00134 0.00130 2.02968 R31 2.02838 0.00033 0.00000 0.00134 0.00130 2.02969 R32 2.03065 0.00062 0.00000 0.00132 0.00125 2.03190 A1 2.06123 0.00000 0.00000 -0.00061 -0.00063 2.06060 A2 2.06125 0.00000 0.00000 -0.00064 -0.00066 2.06059 A3 1.89960 0.00006 0.00000 0.00172 0.00172 1.90132 A4 1.51335 -0.00004 0.00000 -0.00191 -0.00189 1.51146 A5 1.89956 0.00006 0.00000 0.00171 0.00171 1.90127 A6 1.51331 -0.00004 0.00000 -0.00192 -0.00190 1.51141 A7 2.12383 -0.00009 0.00000 -0.00462 -0.00482 2.11901 A8 1.69816 0.00000 0.00000 -0.00406 -0.00404 1.69412 A9 1.88714 -0.00002 0.00000 -0.00510 -0.00515 1.88199 A10 1.69814 0.00000 0.00000 -0.00405 -0.00403 1.69411 A11 1.88713 -0.00002 0.00000 -0.00509 -0.00513 1.88201 A12 0.90930 0.00040 0.00000 0.01265 0.01273 0.92203 A13 1.01326 0.00036 0.00000 0.01174 0.01177 1.02503 A14 1.01324 0.00036 0.00000 0.01175 0.01178 1.02502 A15 0.93842 0.00027 0.00000 0.00875 0.00873 0.94715 A16 2.08705 -0.00006 0.00000 -0.00561 -0.00577 2.08128 A17 2.08879 -0.00020 0.00000 -0.00499 -0.00518 2.08361 A18 1.44345 0.00000 0.00000 0.00405 0.00403 1.44747 A19 2.17375 0.00039 0.00000 0.01627 0.01636 2.19011 A20 1.99947 0.00003 0.00000 -0.00574 -0.00602 1.99344 A21 2.25905 0.00033 0.00000 0.01686 0.01693 2.27598 A22 1.51970 -0.00004 0.00000 0.00604 0.00600 1.52570 A23 1.48887 0.00002 0.00000 0.00479 0.00476 1.49363 A24 1.41973 0.00014 0.00000 0.00902 0.00898 1.42870 A25 2.09801 0.00042 0.00000 0.02018 0.02024 2.11825 A26 0.82260 0.00040 0.00000 0.01177 0.01187 0.83447 A27 0.83222 0.00032 0.00000 0.01156 0.01163 0.84385 A28 0.73307 0.00035 0.00000 0.01039 0.01045 0.74352 A29 2.08880 -0.00020 0.00000 -0.00500 -0.00519 2.08361 A30 2.08705 -0.00006 0.00000 -0.00561 -0.00577 2.08128 A31 1.44345 0.00000 0.00000 0.00404 0.00402 1.44747 A32 2.17369 0.00039 0.00000 0.01626 0.01635 2.19004 A33 1.99949 0.00003 0.00000 -0.00574 -0.00603 1.99346 A34 2.09803 0.00042 0.00000 0.02021 0.02026 2.11830 A35 1.41980 0.00014 0.00000 0.00905 0.00901 1.42880 A36 2.25903 0.00032 0.00000 0.01688 0.01695 2.27598 A37 1.48887 0.00003 0.00000 0.00481 0.00478 1.49365 A38 1.51964 -0.00004 0.00000 0.00606 0.00602 1.52567 A39 0.83223 0.00032 0.00000 0.01155 0.01162 0.84385 A40 0.82260 0.00040 0.00000 0.01177 0.01186 0.83447 A41 0.73304 0.00035 0.00000 0.01038 0.01045 0.74349 A42 0.90943 0.00040 0.00000 0.01276 0.01283 0.92226 A43 1.01399 0.00035 0.00000 0.01198 0.01201 1.02600 A44 1.89945 0.00005 0.00000 0.00155 0.00155 1.90100 A45 1.69827 0.00000 0.00000 -0.00389 -0.00386 1.69441 A46 1.01398 0.00035 0.00000 0.01198 0.01202 1.02600 A47 0.93982 0.00025 0.00000 0.00907 0.00907 0.94889 A48 1.51311 -0.00004 0.00000 -0.00216 -0.00214 1.51097 A49 1.88796 -0.00003 0.00000 -0.00473 -0.00476 1.88320 A50 1.89942 0.00005 0.00000 0.00154 0.00153 1.90095 A51 1.69826 0.00000 0.00000 -0.00388 -0.00386 1.69441 A52 1.51308 -0.00004 0.00000 -0.00217 -0.00216 1.51092 A53 1.88793 -0.00003 0.00000 -0.00473 -0.00477 1.88317 A54 2.06142 0.00000 0.00000 -0.00053 -0.00055 2.06087 A55 2.06144 0.00000 0.00000 -0.00056 -0.00058 2.06085 A56 2.12352 -0.00009 0.00000 -0.00470 -0.00489 2.11863 A57 0.82259 0.00040 0.00000 0.01172 0.01181 0.83440 A58 0.83260 0.00031 0.00000 0.01156 0.01164 0.84425 A59 1.44333 0.00000 0.00000 0.00390 0.00387 1.44720 A60 2.25899 0.00032 0.00000 0.01669 0.01676 2.27575 A61 0.73299 0.00035 0.00000 0.01043 0.01049 0.74349 A62 2.17360 0.00038 0.00000 0.01603 0.01612 2.18972 A63 1.51970 -0.00005 0.00000 0.00596 0.00593 1.52563 A64 1.42111 0.00012 0.00000 0.00940 0.00937 1.43048 A65 1.48834 0.00004 0.00000 0.00462 0.00459 1.49292 A66 2.09930 0.00041 0.00000 0.02064 0.02071 2.12001 A67 2.08698 -0.00005 0.00000 -0.00562 -0.00577 2.08121 A68 2.08757 -0.00018 0.00000 -0.00500 -0.00521 2.08236 A69 2.00033 0.00000 0.00000 -0.00578 -0.00605 1.99428 A70 0.83260 0.00030 0.00000 0.01156 0.01164 0.84424 A71 0.82259 0.00040 0.00000 0.01172 0.01181 0.83440 A72 1.44332 0.00000 0.00000 0.00390 0.00387 1.44719 A73 2.25910 0.00032 0.00000 0.01668 0.01675 2.27585 A74 0.73299 0.00035 0.00000 0.01042 0.01048 0.74347 A75 2.09926 0.00041 0.00000 0.02067 0.02074 2.12001 A76 1.48848 0.00004 0.00000 0.00461 0.00458 1.49305 A77 2.17355 0.00038 0.00000 0.01603 0.01612 2.18966 A78 1.42111 0.00013 0.00000 0.00944 0.00941 1.43052 A79 1.51975 -0.00005 0.00000 0.00596 0.00592 1.52567 A80 2.08758 -0.00018 0.00000 -0.00500 -0.00522 2.08236 A81 2.08700 -0.00005 0.00000 -0.00563 -0.00578 2.08122 A82 2.00031 0.00000 0.00000 -0.00578 -0.00605 1.99427 D1 0.27283 0.00030 0.00000 0.02167 0.02164 0.29448 D2 2.90617 -0.00021 0.00000 -0.01574 -0.01570 2.89047 D3 -2.02366 -0.00007 0.00000 0.00074 0.00073 -2.02294 D4 -1.62314 0.00010 0.00000 0.00441 0.00442 -1.61873 D5 3.12043 -0.00007 0.00000 -0.00121 -0.00121 3.11923 D6 -0.52942 -0.00058 0.00000 -0.03862 -0.03854 -0.56796 D7 0.82394 -0.00044 0.00000 -0.02214 -0.02212 0.80182 D8 1.22446 -0.00027 0.00000 -0.01847 -0.01843 1.20603 D9 2.29631 0.00037 0.00000 0.02081 0.02080 2.31711 D10 -1.35354 -0.00014 0.00000 -0.01660 -0.01654 -1.37008 D11 -0.00018 0.00000 0.00000 -0.00011 -0.00011 -0.00030 D12 0.40034 0.00017 0.00000 0.00356 0.00357 0.40391 D13 1.95008 0.00024 0.00000 0.01622 0.01619 1.96627 D14 -1.69978 -0.00027 0.00000 -0.02119 -0.02115 -1.72092 D15 -0.34642 -0.00013 0.00000 -0.00471 -0.00472 -0.35114 D16 0.05410 0.00004 0.00000 -0.00104 -0.00104 0.05307 D17 -2.90622 0.00021 0.00000 0.01578 0.01573 -2.89049 D18 -0.27283 -0.00030 0.00000 -0.02167 -0.02165 -0.29447 D19 2.02366 0.00007 0.00000 -0.00073 -0.00072 2.02294 D20 1.62302 -0.00010 0.00000 -0.00440 -0.00440 1.61862 D21 0.52937 0.00058 0.00000 0.03865 0.03858 0.56794 D22 -3.12042 0.00007 0.00000 0.00120 0.00120 -3.11922 D23 -0.82394 0.00044 0.00000 0.02214 0.02212 -0.80182 D24 -1.22458 0.00027 0.00000 0.01848 0.01844 -1.20614 D25 1.35345 0.00014 0.00000 0.01662 0.01657 1.37001 D26 -2.29634 -0.00037 0.00000 -0.02083 -0.02081 -2.31716 D27 0.00014 0.00000 0.00000 0.00011 0.00011 0.00025 D28 -0.40050 -0.00017 0.00000 -0.00355 -0.00357 -0.40407 D29 1.69966 0.00027 0.00000 0.02122 0.02117 1.72084 D30 -1.95012 -0.00024 0.00000 -0.01623 -0.01621 -1.96633 D31 0.34636 0.00013 0.00000 0.00471 0.00472 0.35108 D32 -0.05428 -0.00004 0.00000 0.00104 0.00104 -0.05324 D33 1.44727 -0.00014 0.00000 -0.00460 -0.00464 1.44263 D34 2.46376 0.00001 0.00000 -0.00138 -0.00139 2.46237 D35 -2.14797 -0.00002 0.00000 0.00184 0.00185 -2.14612 D36 1.99534 -0.00007 0.00000 -0.00032 -0.00031 1.99503 D37 -2.68822 -0.00012 0.00000 -0.00666 -0.00671 -2.69493 D38 -1.67173 0.00003 0.00000 -0.00343 -0.00346 -1.67519 D39 -0.00028 0.00000 0.00000 -0.00022 -0.00021 -0.00049 D40 -2.14014 -0.00005 0.00000 -0.00237 -0.00238 -2.14252 D41 -3.09761 -0.00002 0.00000 -0.00095 -0.00095 -3.09856 D42 -2.08112 0.00013 0.00000 0.00227 0.00230 -2.07882 D43 -0.40967 0.00010 0.00000 0.00549 0.00554 -0.40413 D44 -2.54953 0.00005 0.00000 0.00333 0.00338 -2.54616 D45 2.72981 -0.00004 0.00000 -0.00203 -0.00204 2.72777 D46 -2.53689 0.00011 0.00000 0.00119 0.00121 -2.53567 D47 -0.86543 0.00008 0.00000 0.00441 0.00445 -0.86098 D48 -3.00530 0.00003 0.00000 0.00225 0.00229 -3.00301 D49 -2.46380 -0.00001 0.00000 0.00141 0.00142 -2.46238 D50 -1.44731 0.00014 0.00000 0.00462 0.00466 -1.44265 D51 2.14804 0.00002 0.00000 -0.00181 -0.00183 2.14622 D52 -1.99523 0.00007 0.00000 0.00033 0.00032 -1.99491 D53 1.67171 -0.00003 0.00000 0.00344 0.00347 1.67518 D54 2.68820 0.00012 0.00000 0.00665 0.00671 2.69491 D55 0.00037 0.00000 0.00000 0.00022 0.00022 0.00058 D56 2.14028 0.00005 0.00000 0.00236 0.00237 2.14265 D57 2.08101 -0.00013 0.00000 -0.00227 -0.00229 2.07872 D58 3.09750 0.00002 0.00000 0.00095 0.00095 3.09844 D59 0.40966 -0.00010 0.00000 -0.00549 -0.00554 0.40412 D60 2.54958 -0.00005 0.00000 -0.00335 -0.00339 2.54618 D61 2.53677 -0.00011 0.00000 -0.00119 -0.00121 2.53557 D62 -2.72993 0.00004 0.00000 0.00203 0.00204 -2.72789 D63 0.86543 -0.00008 0.00000 -0.00441 -0.00445 0.86097 D64 3.00534 -0.00003 0.00000 -0.00227 -0.00230 3.00304 D65 -0.40930 0.00010 0.00000 0.00574 0.00580 -0.40350 D66 -0.86480 0.00008 0.00000 0.00466 0.00471 -0.86009 D67 -2.14755 -0.00002 0.00000 0.00217 0.00218 -2.14537 D68 0.00037 0.00000 0.00000 0.00022 0.00022 0.00058 D69 -2.54937 0.00006 0.00000 0.00337 0.00341 -2.54596 D70 -3.00488 0.00004 0.00000 0.00228 0.00232 -3.00256 D71 1.99556 -0.00005 0.00000 -0.00021 -0.00020 1.99536 D72 -2.13971 -0.00004 0.00000 -0.00216 -0.00217 -2.14188 D73 -3.09732 -0.00002 0.00000 -0.00082 -0.00082 -3.09814 D74 2.73036 -0.00004 0.00000 -0.00190 -0.00191 2.72845 D75 1.44761 -0.00013 0.00000 -0.00439 -0.00443 1.44318 D76 -2.68766 -0.00012 0.00000 -0.00634 -0.00640 -2.69406 D77 -2.08052 0.00012 0.00000 0.00232 0.00235 -2.07818 D78 -2.53603 0.00010 0.00000 0.00123 0.00126 -2.53477 D79 2.46441 0.00001 0.00000 -0.00126 -0.00126 2.46314 D80 -1.67086 0.00002 0.00000 -0.00321 -0.00323 -1.67409 D81 2.01842 0.00013 0.00000 0.00175 0.00179 2.02021 D82 0.93573 -0.00036 0.00000 -0.01222 -0.01237 0.92336 D83 0.40929 -0.00010 0.00000 -0.00574 -0.00580 0.40349 D84 0.86479 -0.00008 0.00000 -0.00466 -0.00471 0.86009 D85 2.14761 0.00002 0.00000 -0.00214 -0.00215 2.14546 D86 -0.00028 0.00000 0.00000 -0.00022 -0.00021 -0.00049 D87 2.54937 -0.00006 0.00000 -0.00337 -0.00342 2.54595 D88 3.00487 -0.00004 0.00000 -0.00229 -0.00233 3.00255 D89 -1.99550 0.00005 0.00000 0.00023 0.00023 -1.99527 D90 2.13980 0.00004 0.00000 0.00215 0.00216 2.14197 D91 2.08041 -0.00012 0.00000 -0.00231 -0.00235 2.07806 D92 2.53592 -0.00010 0.00000 -0.00123 -0.00126 2.53466 D93 -2.46445 -0.00001 0.00000 0.00129 0.00130 -2.46316 D94 1.67084 -0.00002 0.00000 0.00321 0.00324 1.67408 D95 3.09717 0.00002 0.00000 0.00082 0.00082 3.09799 D96 -2.73051 0.00004 0.00000 0.00190 0.00191 -2.72860 D97 -1.44770 0.00013 0.00000 0.00443 0.00447 -1.44323 D98 2.68760 0.00012 0.00000 0.00635 0.00640 2.69400 D99 -2.01851 -0.00013 0.00000 -0.00174 -0.00179 -2.02030 D100 -0.93567 0.00036 0.00000 0.01223 0.01238 -0.92329 D101 0.00014 0.00000 0.00000 0.00011 0.00011 0.00025 D102 0.40068 0.00016 0.00000 0.00380 0.00381 0.40450 D103 2.29647 0.00036 0.00000 0.02074 0.02072 2.31719 D104 -1.35405 -0.00014 0.00000 -0.01670 -0.01664 -1.37069 D105 -0.34582 -0.00013 0.00000 -0.00449 -0.00450 -0.35032 D106 0.05473 0.00003 0.00000 -0.00080 -0.00080 0.05393 D107 1.95052 0.00023 0.00000 0.01614 0.01611 1.96663 D108 -1.70001 -0.00027 0.00000 -0.02130 -0.02125 -1.72126 D109 -2.02331 -0.00006 0.00000 0.00102 0.00101 -2.02230 D110 -1.62277 0.00010 0.00000 0.00471 0.00471 -1.61805 D111 0.27302 0.00030 0.00000 0.02165 0.02162 0.29465 D112 2.90568 -0.00020 0.00000 -0.01578 -0.01574 2.88994 D113 0.82461 -0.00044 0.00000 -0.02158 -0.02156 0.80305 D114 1.22516 -0.00027 0.00000 -0.01789 -0.01786 1.20730 D115 3.12094 -0.00007 0.00000 -0.00095 -0.00095 3.11999 D116 -0.52958 -0.00058 0.00000 -0.03838 -0.03831 -0.56789 D117 -0.00018 0.00000 0.00000 -0.00011 -0.00011 -0.00030 D118 -0.40081 -0.00016 0.00000 -0.00380 -0.00382 -0.40463 D119 1.35389 0.00014 0.00000 0.01674 0.01668 1.37057 D120 -2.29664 -0.00036 0.00000 -0.02072 -0.02071 -2.31735 D121 0.34575 0.00013 0.00000 0.00449 0.00450 0.35025 D122 -0.05487 -0.00003 0.00000 0.00080 0.00079 -0.05408 D123 1.69983 0.00027 0.00000 0.02134 0.02129 1.72112 D124 -1.95070 -0.00023 0.00000 -0.01612 -0.01610 -1.96680 D125 2.02331 0.00006 0.00000 -0.00102 -0.00101 2.02230 D126 1.62268 -0.00010 0.00000 -0.00471 -0.00471 1.61797 D127 -2.90580 0.00020 0.00000 0.01583 0.01579 -2.89001 D128 -0.27314 -0.00030 0.00000 -0.02163 -0.02160 -0.29475 D129 -0.82461 0.00044 0.00000 0.02158 0.02156 -0.80305 D130 -1.22523 0.00028 0.00000 0.01789 0.01785 -1.20738 D131 0.52947 0.00058 0.00000 0.03843 0.03835 0.56782 D132 -3.12106 0.00007 0.00000 0.00096 0.00096 -3.12010 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.049571 0.001800 NO RMS Displacement 0.008567 0.001200 NO Predicted change in Energy=-1.377939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413892 0.000114 0.304406 2 1 0 -1.779201 0.000177 1.316153 3 6 0 -1.017412 -1.207953 -0.245198 4 1 0 -1.328671 -2.125038 0.221985 5 1 0 -0.872213 -1.281524 -1.306840 6 6 0 -1.017222 1.208104 -0.245273 7 1 0 -0.871996 1.281584 -1.306917 8 1 0 -1.328340 2.125261 0.221861 9 6 0 1.413286 -0.000112 -0.304929 10 1 0 1.777986 -0.000116 -1.316938 11 6 0 1.017115 -1.208003 0.245343 12 1 0 1.328192 -2.125195 -0.221687 13 1 0 0.873420 -1.280058 1.307307 14 6 0 1.017323 1.207842 0.245399 15 1 0 0.873579 1.279859 1.307362 16 1 0 1.328640 2.125003 -0.221535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075678 0.000000 3 C 1.385166 2.116062 0.000000 4 H 2.128456 2.432430 1.075262 0.000000 5 H 2.128879 3.057038 1.074048 1.804765 0.000000 6 C 1.385184 2.116070 2.416056 3.380113 2.710387 7 H 2.128892 3.057045 2.710385 3.761804 2.563108 8 H 2.128470 2.432434 3.380109 4.250299 3.761803 9 C 2.892097 3.580486 2.714910 3.508742 2.805235 10 H 3.580062 4.425692 3.228272 4.066312 2.943749 11 C 2.715295 3.228888 2.092828 2.518771 2.446270 12 H 3.508951 4.066700 2.518678 2.693653 2.594440 13 H 2.806501 2.945416 2.447594 2.596367 3.143406 14 C 2.715308 3.228857 3.196388 4.075822 3.489518 15 H 2.806455 2.945319 3.489340 4.197769 4.054938 16 H 3.509025 4.066700 4.075919 5.031984 4.198341 6 7 8 9 10 6 C 0.000000 7 H 1.074048 0.000000 8 H 1.075261 1.804772 0.000000 9 C 2.714905 2.805216 3.508736 0.000000 10 H 3.228226 2.943681 4.066250 1.075718 0.000000 11 C 3.196373 3.489455 4.075826 1.385189 2.116279 12 H 4.075831 4.198177 5.031925 2.128414 2.432663 13 H 3.489409 4.054954 4.197872 2.128149 3.056657 14 C 2.092876 2.446355 2.518798 1.385208 2.116287 15 H 2.447642 3.143483 2.596432 2.128166 3.056671 16 H 2.518796 2.594650 2.693723 2.128435 2.432683 11 12 13 14 15 11 C 0.000000 12 H 1.075233 0.000000 13 H 1.074061 1.805241 0.000000 14 C 2.415845 3.379932 2.708874 0.000000 15 H 2.708864 3.760193 2.559916 1.074064 0.000000 16 H 3.379934 4.250197 3.760189 1.075235 1.805236 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 1.416543 -0.000092 0.291479 2 1 0 1.791090 -0.000149 1.299843 3 6 0 1.015032 1.207967 -0.254476 4 1 0 1.330536 2.125058 0.209841 5 1 0 0.860129 1.281536 -1.314746 6 6 0 1.014882 -1.208089 -0.254549 7 1 0 0.859954 -1.281572 -1.314820 8 1 0 1.330274 -2.125241 0.209721 9 6 0 -1.416089 0.000087 -0.291973 10 1 0 -1.790030 0.000084 -1.300605 11 6 0 -1.014922 1.207984 0.254652 12 1 0 -1.330273 2.125170 -0.209514 13 1 0 -0.861523 1.280041 1.315257 14 6 0 -1.015090 -1.207861 0.254711 15 1 0 -0.861638 -1.279875 1.315314 16 1 0 -1.330650 -2.125027 -0.209357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5712916 3.8909127 2.4174688 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 230.1603620000 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) = -231.618527906 A.U. after 9 cycles Convg = 0.9682D-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 -0.001435720 0.000015977 -0.000046243 2 1 -0.000125608 -0.000000210 0.000182332 3 6 0.004667134 -0.000104847 0.001307026 4 1 0.000589929 -0.000191222 0.000179412 5 1 0.000470896 0.000269153 0.000314782 6 6 0.004665026 0.000090565 0.001319026 7 1 0.000473210 -0.000268359 0.000315243 8 1 0.000588941 0.000191401 0.000178732 9 6 0.001507810 0.000015568 -0.000008530 10 1 0.000090557 -0.000000085 -0.000166110 11 6 -0.004574186 0.000070148 -0.001310281 12 1 -0.000607810 -0.000226120 -0.000136798 13 1 -0.000564137 0.000136635 -0.000335127 14 6 -0.004568397 -0.000085464 -0.001316888 15 1 -0.000564235 -0.000137712 -0.000336614 16 1 -0.000613411 0.000224572 -0.000139961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667134 RMS 0.001444077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001010392 RMS 0.000225231 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 --- -0.02311 0.00599 0.01761 0.01880 0.02051 Eigenvalues --- 0.02448 0.03289 0.03755 0.03777 0.03981 Eigenvalues --- 0.04179 0.04183 0.04440 0.04924 0.04939 Eigenvalues --- 0.04959 0.05164 0.05708 0.05935 0.06162 Eigenvalues --- 0.06692 0.06713 0.06762 0.09560 0.10028 Eigenvalues --- 0.10368 0.10475 0.12581 0.24953 0.25161 Eigenvalues --- 0.25234 0.26419 0.27266 0.27783 0.28271 Eigenvalues --- 0.28458 0.31912 0.32483 0.32739 0.33253 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 0.31292 -0.31288 0.23706 -0.23698 0.23616 R12 R24 R16 R21 R13 1 -0.23606 0.16370 -0.16361 0.16093 -0.16084 RFO step: Lambda0=9.504345748D-11 Lambda=-1.33054904D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.00870021 RMS(Int)= 0.00009963 Iteration 2 RMS(Cart)= 0.00007023 RMS(Int)= 0.00006618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 0.00021 0.00000 0.00046 0.00046 2.03320 R2 2.61759 0.00042 0.00000 0.00485 0.00476 2.62235 R3 2.61762 0.00041 0.00000 0.00484 0.00475 2.62237 R4 5.13116 -0.00027 0.00000 -0.05991 -0.05989 5.07127 R5 5.30352 -0.00029 0.00000 -0.03991 -0.03984 5.26368 R6 5.13119 -0.00028 0.00000 -0.05993 -0.05992 5.07127 R7 5.30343 -0.00029 0.00000 -0.03988 -0.03981 5.26362 R8 2.03195 0.00035 0.00000 0.00079 0.00070 2.03265 R9 2.02966 0.00009 0.00000 0.00078 0.00071 2.03036 R10 5.13044 -0.00027 0.00000 -0.06022 -0.06021 5.07023 R11 3.95487 -0.00101 0.00000 -0.09870 -0.09875 3.85612 R12 4.75961 -0.00076 0.00000 -0.07618 -0.07615 4.68346 R13 4.62528 -0.00077 0.00000 -0.06912 -0.06909 4.55620 R14 4.75979 -0.00075 0.00000 -0.07585 -0.07583 4.68396 R15 5.30113 -0.00030 0.00000 -0.04077 -0.04070 5.26042 R16 4.62278 -0.00075 0.00000 -0.06924 -0.06922 4.55356 R17 2.02966 0.00009 0.00000 0.00079 0.00071 2.03037 R18 2.03195 0.00034 0.00000 0.00079 0.00070 2.03265 R19 5.13043 -0.00027 0.00000 -0.06021 -0.06020 5.07023 R20 3.95496 -0.00101 0.00000 -0.09870 -0.09875 3.85621 R21 4.62537 -0.00077 0.00000 -0.06908 -0.06904 4.55633 R22 4.75984 -0.00076 0.00000 -0.07622 -0.07619 4.68364 R23 5.30109 -0.00030 0.00000 -0.04073 -0.04067 5.26042 R24 4.62294 -0.00075 0.00000 -0.06922 -0.06919 4.55375 R25 4.75984 -0.00075 0.00000 -0.07582 -0.07579 4.68404 R26 2.03281 0.00019 0.00000 0.00040 0.00040 2.03321 R27 2.61763 0.00040 0.00000 0.00479 0.00471 2.62233 R28 2.61766 0.00039 0.00000 0.00477 0.00469 2.62235 R29 2.03190 0.00036 0.00000 0.00084 0.00074 2.03263 R30 2.02968 0.00012 0.00000 0.00077 0.00070 2.03038 R31 2.02969 0.00012 0.00000 0.00077 0.00070 2.03039 R32 2.03190 0.00036 0.00000 0.00083 0.00073 2.03263 A1 2.06060 0.00005 0.00000 -0.00023 -0.00026 2.06035 A2 2.06059 0.00005 0.00000 -0.00024 -0.00027 2.06032 A3 1.90132 0.00008 0.00000 0.00240 0.00240 1.90371 A4 1.51146 0.00003 0.00000 -0.00112 -0.00112 1.51034 A5 1.90127 0.00008 0.00000 0.00239 0.00239 1.90366 A6 1.51141 0.00003 0.00000 -0.00113 -0.00112 1.51029 A7 2.11901 -0.00020 0.00000 -0.00649 -0.00673 2.11228 A8 1.69412 -0.00013 0.00000 -0.00593 -0.00592 1.68819 A9 1.88199 -0.00012 0.00000 -0.00689 -0.00693 1.87506 A10 1.69411 -0.00013 0.00000 -0.00593 -0.00592 1.68819 A11 1.88201 -0.00012 0.00000 -0.00688 -0.00692 1.87509 A12 0.92203 0.00015 0.00000 0.01160 0.01164 0.93367 A13 1.02503 0.00015 0.00000 0.01095 0.01097 1.03600 A14 1.02502 0.00015 0.00000 0.01095 0.01098 1.03600 A15 0.94715 0.00013 0.00000 0.00820 0.00820 0.95535 A16 2.08128 -0.00008 0.00000 -0.00492 -0.00509 2.07619 A17 2.08361 -0.00009 0.00000 -0.00581 -0.00596 2.07765 A18 1.44747 0.00013 0.00000 0.00591 0.00590 1.45338 A19 2.19011 0.00033 0.00000 0.01819 0.01831 2.20842 A20 1.99344 0.00005 0.00000 -0.00514 -0.00535 1.98809 A21 2.27598 0.00008 0.00000 0.01463 0.01468 2.29066 A22 1.52570 -0.00011 0.00000 0.00332 0.00327 1.52898 A23 1.49363 -0.00006 0.00000 0.00351 0.00347 1.49709 A24 1.42870 0.00001 0.00000 0.00668 0.00663 1.43533 A25 2.11825 0.00018 0.00000 0.01778 0.01786 2.13611 A26 0.83447 0.00021 0.00000 0.01183 0.01192 0.84640 A27 0.84385 0.00018 0.00000 0.01144 0.01152 0.85537 A28 0.74352 0.00022 0.00000 0.01105 0.01114 0.75466 A29 2.08361 -0.00009 0.00000 -0.00582 -0.00597 2.07764 A30 2.08128 -0.00008 0.00000 -0.00493 -0.00509 2.07618 A31 1.44747 0.00013 0.00000 0.00591 0.00590 1.45337 A32 2.19004 0.00033 0.00000 0.01819 0.01831 2.20835 A33 1.99346 0.00005 0.00000 -0.00515 -0.00536 1.98810 A34 2.11830 0.00018 0.00000 0.01779 0.01787 2.13617 A35 1.42880 0.00001 0.00000 0.00669 0.00664 1.43544 A36 2.27598 0.00008 0.00000 0.01465 0.01470 2.29068 A37 1.49365 -0.00006 0.00000 0.00354 0.00349 1.49714 A38 1.52567 -0.00011 0.00000 0.00334 0.00330 1.52896 A39 0.84385 0.00018 0.00000 0.01143 0.01151 0.85536 A40 0.83447 0.00021 0.00000 0.01182 0.01192 0.84639 A41 0.74349 0.00022 0.00000 0.01105 0.01114 0.75463 A42 0.92226 0.00015 0.00000 0.01169 0.01174 0.93400 A43 1.02600 0.00013 0.00000 0.01098 0.01101 1.03701 A44 1.90100 0.00007 0.00000 0.00217 0.00217 1.90316 A45 1.69441 -0.00013 0.00000 -0.00580 -0.00579 1.68862 A46 1.02600 0.00013 0.00000 0.01098 0.01101 1.03701 A47 0.94889 0.00009 0.00000 0.00811 0.00812 0.95701 A48 1.51097 0.00004 0.00000 -0.00142 -0.00141 1.50956 A49 1.88320 -0.00014 0.00000 -0.00676 -0.00679 1.87641 A50 1.90095 0.00007 0.00000 0.00216 0.00216 1.90311 A51 1.69441 -0.00013 0.00000 -0.00579 -0.00578 1.68862 A52 1.51092 0.00004 0.00000 -0.00142 -0.00141 1.50951 A53 1.88317 -0.00014 0.00000 -0.00676 -0.00679 1.87638 A54 2.06087 0.00005 0.00000 -0.00020 -0.00024 2.06063 A55 2.06085 0.00005 0.00000 -0.00021 -0.00025 2.06061 A56 2.11863 -0.00020 0.00000 -0.00652 -0.00674 2.11189 A57 0.83440 0.00021 0.00000 0.01176 0.01185 0.84625 A58 0.84425 0.00016 0.00000 0.01132 0.01141 0.85565 A59 1.44720 0.00013 0.00000 0.00581 0.00580 1.45300 A60 2.27575 0.00008 0.00000 0.01437 0.01442 2.29018 A61 0.74349 0.00022 0.00000 0.01112 0.01121 0.75469 A62 2.18972 0.00033 0.00000 0.01799 0.01810 2.20782 A63 1.52563 -0.00012 0.00000 0.00315 0.00311 1.52874 A64 1.43048 -0.00003 0.00000 0.00667 0.00663 1.43711 A65 1.49292 -0.00005 0.00000 0.00342 0.00337 1.49630 A66 2.12001 0.00015 0.00000 0.01791 0.01799 2.13801 A67 2.08121 -0.00007 0.00000 -0.00488 -0.00503 2.07618 A68 2.08236 -0.00003 0.00000 -0.00538 -0.00555 2.07681 A69 1.99428 0.00000 0.00000 -0.00551 -0.00570 1.98858 A70 0.84424 0.00016 0.00000 0.01132 0.01140 0.85564 A71 0.83440 0.00021 0.00000 0.01176 0.01185 0.84625 A72 1.44719 0.00014 0.00000 0.00582 0.00581 1.45300 A73 2.27585 0.00007 0.00000 0.01435 0.01440 2.29025 A74 0.74347 0.00022 0.00000 0.01111 0.01120 0.75467 A75 2.12001 0.00015 0.00000 0.01793 0.01802 2.13802 A76 1.49305 -0.00005 0.00000 0.00340 0.00335 1.49641 A77 2.18966 0.00033 0.00000 0.01800 0.01811 2.20777 A78 1.43052 -0.00003 0.00000 0.00670 0.00665 1.43718 A79 1.52567 -0.00012 0.00000 0.00314 0.00310 1.52877 A80 2.08236 -0.00003 0.00000 -0.00539 -0.00556 2.07680 A81 2.08122 -0.00007 0.00000 -0.00488 -0.00504 2.07618 A82 1.99427 0.00000 0.00000 -0.00550 -0.00570 1.98857 D1 0.29448 0.00013 0.00000 0.02065 0.02064 0.31511 D2 2.89047 -0.00008 0.00000 -0.01278 -0.01273 2.87774 D3 -2.02294 -0.00003 0.00000 0.00101 0.00101 -2.02193 D4 -1.61873 0.00009 0.00000 0.00497 0.00497 -1.61375 D5 3.11923 -0.00019 0.00000 -0.00428 -0.00424 3.11499 D6 -0.56796 -0.00040 0.00000 -0.03771 -0.03760 -0.60556 D7 0.80182 -0.00035 0.00000 -0.02392 -0.02387 0.77795 D8 1.20603 -0.00023 0.00000 -0.01996 -0.01990 1.18613 D9 2.31711 0.00016 0.00000 0.01956 0.01955 2.33666 D10 -1.37008 -0.00005 0.00000 -0.01387 -0.01382 -1.38389 D11 -0.00030 0.00000 0.00000 -0.00008 -0.00008 -0.00038 D12 0.40391 0.00012 0.00000 0.00388 0.00389 0.40780 D13 1.96627 0.00012 0.00000 0.01530 0.01528 1.98155 D14 -1.72092 -0.00009 0.00000 -0.01812 -0.01808 -1.73901 D15 -0.35114 -0.00004 0.00000 -0.00434 -0.00435 -0.35549 D16 0.05307 0.00008 0.00000 -0.00038 -0.00038 0.05268 D17 -2.89049 0.00008 0.00000 0.01280 0.01275 -2.87774 D18 -0.29447 -0.00013 0.00000 -0.02067 -0.02065 -0.31512 D19 2.02294 0.00003 0.00000 -0.00101 -0.00100 2.02193 D20 1.61862 -0.00009 0.00000 -0.00496 -0.00496 1.61366 D21 0.56794 0.00040 0.00000 0.03773 0.03762 0.60556 D22 -3.11922 0.00019 0.00000 0.00426 0.00422 -3.11501 D23 -0.80182 0.00035 0.00000 0.02392 0.02387 -0.77795 D24 -1.20614 0.00023 0.00000 0.01997 0.01991 -1.18623 D25 1.37001 0.00005 0.00000 0.01389 0.01384 1.38385 D26 -2.31716 -0.00016 0.00000 -0.01958 -0.01957 -2.33673 D27 0.00025 0.00000 0.00000 0.00008 0.00008 0.00033 D28 -0.40407 -0.00012 0.00000 -0.00387 -0.00388 -0.40794 D29 1.72084 0.00009 0.00000 0.01814 0.01810 1.73894 D30 -1.96633 -0.00012 0.00000 -0.01532 -0.01530 -1.98163 D31 0.35108 0.00004 0.00000 0.00434 0.00435 0.35542 D32 -0.05324 -0.00008 0.00000 0.00039 0.00039 -0.05285 D33 1.44263 -0.00009 0.00000 -0.00466 -0.00473 1.43790 D34 2.46237 0.00004 0.00000 -0.00029 -0.00030 2.46207 D35 -2.14612 -0.00002 0.00000 0.00213 0.00216 -2.14396 D36 1.99503 -0.00008 0.00000 -0.00233 -0.00234 1.99269 D37 -2.69493 -0.00007 0.00000 -0.00695 -0.00704 -2.70197 D38 -1.67519 0.00007 0.00000 -0.00258 -0.00261 -1.67780 D39 -0.00049 0.00000 0.00000 -0.00015 -0.00015 -0.00064 D40 -2.14252 -0.00006 0.00000 -0.00461 -0.00465 -2.14718 D41 -3.09856 -0.00001 0.00000 -0.00080 -0.00083 -3.09939 D42 -2.07882 0.00012 0.00000 0.00357 0.00360 -2.07522 D43 -0.40413 0.00005 0.00000 0.00600 0.00606 -0.39806 D44 -2.54616 -0.00001 0.00000 0.00154 0.00156 -2.54460 D45 2.72777 -0.00002 0.00000 -0.00200 -0.00204 2.72573 D46 -2.53567 0.00011 0.00000 0.00237 0.00239 -2.53329 D47 -0.86098 0.00005 0.00000 0.00479 0.00485 -0.85613 D48 -3.00301 -0.00002 0.00000 0.00033 0.00035 -3.00267 D49 -2.46238 -0.00004 0.00000 0.00030 0.00031 -2.46206 D50 -1.44265 0.00009 0.00000 0.00467 0.00474 -1.43791 D51 2.14622 0.00002 0.00000 -0.00213 -0.00215 2.14406 D52 -1.99491 0.00008 0.00000 0.00233 0.00234 -1.99257 D53 1.67518 -0.00007 0.00000 0.00258 0.00262 1.67780 D54 2.69491 0.00007 0.00000 0.00695 0.00704 2.70195 D55 0.00058 0.00000 0.00000 0.00015 0.00015 0.00073 D56 2.14265 0.00006 0.00000 0.00460 0.00464 2.14729 D57 2.07872 -0.00012 0.00000 -0.00356 -0.00359 2.07512 D58 3.09844 0.00001 0.00000 0.00080 0.00083 3.09927 D59 0.40412 -0.00005 0.00000 -0.00599 -0.00606 0.39806 D60 2.54618 0.00001 0.00000 -0.00154 -0.00157 2.54462 D61 2.53557 -0.00011 0.00000 -0.00236 -0.00238 2.53319 D62 -2.72789 0.00002 0.00000 0.00200 0.00204 -2.72585 D63 0.86097 -0.00004 0.00000 -0.00479 -0.00485 0.85612 D64 3.00304 0.00002 0.00000 -0.00034 -0.00036 3.00268 D65 -0.40350 0.00005 0.00000 0.00617 0.00624 -0.39726 D66 -0.86009 0.00004 0.00000 0.00489 0.00494 -0.85515 D67 -2.14537 -0.00002 0.00000 0.00242 0.00245 -2.14291 D68 0.00058 0.00000 0.00000 0.00015 0.00015 0.00073 D69 -2.54596 0.00000 0.00000 0.00157 0.00159 -2.54437 D70 -3.00256 -0.00001 0.00000 0.00028 0.00029 -3.00226 D71 1.99536 -0.00007 0.00000 -0.00219 -0.00220 1.99316 D72 -2.14188 -0.00005 0.00000 -0.00446 -0.00450 -2.14638 D73 -3.09814 -0.00001 0.00000 -0.00075 -0.00077 -3.09891 D74 2.72845 -0.00003 0.00000 -0.00203 -0.00207 2.72638 D75 1.44318 -0.00009 0.00000 -0.00450 -0.00456 1.43862 D76 -2.69406 -0.00007 0.00000 -0.00677 -0.00686 -2.70092 D77 -2.07818 0.00010 0.00000 0.00343 0.00347 -2.07471 D78 -2.53477 0.00009 0.00000 0.00214 0.00217 -2.53260 D79 2.46314 0.00003 0.00000 -0.00032 -0.00032 2.46282 D80 -1.67409 0.00005 0.00000 -0.00259 -0.00263 -1.67672 D81 2.02021 0.00013 0.00000 0.00337 0.00340 2.02361 D82 0.92336 -0.00025 0.00000 -0.01282 -0.01294 0.91043 D83 0.40349 -0.00005 0.00000 -0.00617 -0.00624 0.39725 D84 0.86009 -0.00004 0.00000 -0.00488 -0.00494 0.85514 D85 2.14546 0.00002 0.00000 -0.00241 -0.00244 2.14301 D86 -0.00049 0.00000 0.00000 -0.00015 -0.00015 -0.00064 D87 2.54595 0.00000 0.00000 -0.00156 -0.00159 2.54436 D88 3.00255 0.00001 0.00000 -0.00027 -0.00029 3.00225 D89 -1.99527 0.00007 0.00000 0.00220 0.00221 -1.99306 D90 2.14197 0.00005 0.00000 0.00446 0.00450 2.14647 D91 2.07806 -0.00010 0.00000 -0.00343 -0.00346 2.07460 D92 2.53466 -0.00009 0.00000 -0.00214 -0.00216 2.53249 D93 -2.46316 -0.00003 0.00000 0.00033 0.00033 -2.46282 D94 1.67408 -0.00005 0.00000 0.00259 0.00263 1.67671 D95 3.09799 0.00002 0.00000 0.00076 0.00078 3.09877 D96 -2.72860 0.00003 0.00000 0.00205 0.00208 -2.72652 D97 -1.44323 0.00009 0.00000 0.00452 0.00458 -1.43866 D98 2.69400 0.00007 0.00000 0.00678 0.00687 2.70087 D99 -2.02030 -0.00013 0.00000 -0.00337 -0.00340 -2.02370 D100 -0.92329 0.00025 0.00000 0.01283 0.01295 -0.91035 D101 0.00025 0.00000 0.00000 0.00008 0.00008 0.00033 D102 0.40450 0.00012 0.00000 0.00406 0.00407 0.40856 D103 2.31719 0.00016 0.00000 0.01936 0.01935 2.33654 D104 -1.37069 -0.00005 0.00000 -0.01387 -0.01382 -1.38452 D105 -0.35032 -0.00004 0.00000 -0.00427 -0.00428 -0.35459 D106 0.05393 0.00008 0.00000 -0.00029 -0.00029 0.05364 D107 1.96663 0.00011 0.00000 0.01501 0.01499 1.98162 D108 -1.72126 -0.00009 0.00000 -0.01822 -0.01818 -1.73944 D109 -2.02230 -0.00002 0.00000 0.00135 0.00135 -2.02095 D110 -1.61805 0.00010 0.00000 0.00533 0.00533 -1.61272 D111 0.29465 0.00013 0.00000 0.02063 0.02062 0.31526 D112 2.88994 -0.00007 0.00000 -0.01260 -0.01256 2.87739 D113 0.80305 -0.00035 0.00000 -0.02352 -0.02347 0.77958 D114 1.20730 -0.00023 0.00000 -0.01954 -0.01948 1.18781 D115 3.11999 -0.00020 0.00000 -0.00425 -0.00420 3.11579 D116 -0.56789 -0.00040 0.00000 -0.03747 -0.03737 -0.60527 D117 -0.00030 0.00000 0.00000 -0.00008 -0.00008 -0.00038 D118 -0.40463 -0.00012 0.00000 -0.00406 -0.00407 -0.40870 D119 1.37057 0.00005 0.00000 0.01391 0.01386 1.38443 D120 -2.31735 -0.00015 0.00000 -0.01934 -0.01933 -2.33668 D121 0.35025 0.00004 0.00000 0.00427 0.00428 0.35453 D122 -0.05408 -0.00008 0.00000 0.00029 0.00029 -0.05379 D123 1.72112 0.00009 0.00000 0.01826 0.01822 1.73934 D124 -1.96680 -0.00011 0.00000 -0.01499 -0.01497 -1.98177 D125 2.02230 0.00002 0.00000 -0.00135 -0.00135 2.02095 D126 1.61797 -0.00010 0.00000 -0.00534 -0.00534 1.61264 D127 -2.89001 0.00007 0.00000 0.01263 0.01259 -2.87742 D128 -0.29475 -0.00013 0.00000 -0.02061 -0.02060 -0.31534 D129 -0.80305 0.00035 0.00000 0.02352 0.02347 -0.77958 D130 -1.20738 0.00023 0.00000 0.01954 0.01948 -1.18790 D131 0.56782 0.00040 0.00000 0.03751 0.03741 0.60523 D132 -3.12010 0.00020 0.00000 0.00426 0.00422 -3.11588 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.048349 0.001800 NO RMS Displacement 0.008700 0.001200 NO Predicted change in Energy=-7.029308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403805 0.000118 0.305185 2 1 0 -1.770059 0.000186 1.316849 3 6 0 -0.991827 -1.207856 -0.239561 4 1 0 -1.311335 -2.124237 0.224273 5 1 0 -0.857849 -1.281731 -1.303034 6 6 0 -0.991638 1.208008 -0.239630 7 1 0 -0.857653 1.281795 -1.303110 8 1 0 -1.311021 2.124460 0.224150 9 6 0 1.403109 -0.000112 -0.305797 10 1 0 1.768408 -0.000109 -1.317814 11 6 0 0.991646 -1.207876 0.239783 12 1 0 1.310788 -2.124420 -0.223962 13 1 0 0.859284 -1.280603 1.303548 14 6 0 0.991852 1.207710 0.239837 15 1 0 0.859473 1.280395 1.303606 16 1 0 1.311220 2.124217 -0.223825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075921 0.000000 3 C 1.387687 2.118353 0.000000 4 H 2.127906 2.432555 1.075631 0.000000 5 H 2.127810 3.056015 1.074422 1.802258 0.000000 6 C 1.387697 2.118348 2.415864 3.379537 2.710633 7 H 2.127814 3.056009 2.710627 3.760291 2.563527 8 H 2.127910 2.432539 3.379532 4.248697 3.760292 9 C 2.872641 3.563983 2.683048 3.487275 2.783696 10 H 3.563294 4.411598 3.200028 4.046575 2.922328 11 C 2.683601 3.201015 2.040572 2.478645 2.409642 12 H 3.487503 4.047180 2.478380 2.660159 2.564666 13 H 2.785417 2.924729 2.411035 2.566738 3.121349 14 C 2.683602 3.200972 3.162240 4.050529 3.463981 15 H 2.785386 2.924644 3.464111 4.179579 4.038348 16 H 3.487550 4.047155 4.050553 5.012778 4.179717 6 7 8 9 10 6 C 0.000000 7 H 1.074424 0.000000 8 H 1.075630 1.802262 0.000000 9 C 2.683048 2.783696 3.487284 0.000000 10 H 3.199982 2.922275 4.046521 1.075929 0.000000 11 C 3.162238 3.463941 4.050554 1.387679 2.118530 12 H 4.050492 4.179593 5.012750 2.127887 2.432823 13 H 3.464173 4.038369 4.179686 2.127297 3.055767 14 C 2.040618 2.409739 2.478690 1.387689 2.118524 15 H 2.411105 3.121456 2.566849 2.127302 3.055765 16 H 2.478476 2.564866 2.660231 2.127895 2.432816 11 12 13 14 15 11 C 0.000000 12 H 1.075622 0.000000 13 H 1.074432 1.802546 0.000000 14 C 2.415586 3.379337 2.709382 0.000000 15 H 2.709369 3.758978 2.560997 1.074435 0.000000 16 H 3.379335 4.248637 3.758977 1.075622 1.802541 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 1.408415 -0.000038 0.282866 2 1 0 1.790686 -0.000083 1.288587 3 6 0 0.987769 1.207911 -0.255270 4 1 0 1.314548 2.124312 0.203432 5 1 0 0.836917 1.281777 -1.316482 6 6 0 0.987719 -1.207953 -0.255335 7 1 0 0.836869 -1.281749 -1.316554 8 1 0 1.314480 -2.124385 0.203315 9 6 0 -1.407847 0.000028 -0.283469 10 1 0 -1.789169 0.000003 -1.289559 11 6 0 -0.987843 1.207817 0.255508 12 1 0 -1.314362 2.124341 -0.203111 13 1 0 -0.838611 1.280552 1.317038 14 6 0 -0.987908 -1.207769 0.255566 15 1 0 -0.838650 -1.280445 1.317099 16 1 0 -1.314544 -2.124295 -0.202966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5784206 4.0033382 2.4588830 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 231.3602859825 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) = -231.619205412 A.U. after 10 cycles Convg = 0.6140D-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 -0.001796447 0.000010188 0.000500571 2 1 -0.000202241 -0.000001298 -0.000023787 3 6 0.001346981 0.000267073 0.000192793 4 1 0.000567163 -0.000258325 0.000214135 5 1 0.000275876 0.000114568 0.000255083 6 6 0.001343826 -0.000276498 0.000199447 7 1 0.000280618 -0.000113543 0.000257025 8 1 0.000567977 0.000259152 0.000214438 9 6 0.001896336 0.000009911 -0.000470390 10 1 0.000178817 -0.000001343 0.000023463 11 6 -0.001278876 0.000355312 -0.000220516 12 1 -0.000578351 -0.000273400 -0.000186547 13 1 -0.000371164 0.000035450 -0.000270211 14 6 -0.001273434 -0.000365589 -0.000223515 15 1 -0.000374119 -0.000035432 -0.000272546 16 1 -0.000582961 0.000273773 -0.000189442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896336 RMS 0.000600940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000373280 RMS 0.000121554 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 --- -0.02297 0.00670 0.01746 0.01888 0.02042 Eigenvalues --- 0.02406 0.03251 0.03719 0.03735 0.04006 Eigenvalues --- 0.04166 0.04188 0.04434 0.04886 0.04949 Eigenvalues --- 0.04971 0.05183 0.05762 0.05968 0.06133 Eigenvalues --- 0.06762 0.06792 0.06806 0.09609 0.10091 Eigenvalues --- 0.10423 0.10523 0.12735 0.24781 0.24990 Eigenvalues --- 0.25030 0.26265 0.27029 0.27572 0.28033 Eigenvalues --- 0.28279 0.31760 0.32356 0.32546 0.33114 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R11 R20 R25 R14 R22 1 -0.31361 0.31360 0.23670 -0.23665 0.23577 R12 R24 R16 R21 R13 1 -0.23570 0.16364 -0.16358 0.16088 -0.16082 RFO step: Lambda0=4.852755350D-11 Lambda=-1.60758575D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392299 RMS(Int)= 0.00002266 Iteration 2 RMS(Cart)= 0.00001407 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 0.00005 0.00000 0.00013 0.00013 2.03332 R2 2.62235 0.00019 0.00000 0.00278 0.00278 2.62513 R3 2.62237 0.00018 0.00000 0.00277 0.00277 2.62513 R4 5.07127 0.00016 0.00000 -0.02092 -0.02092 5.05035 R5 5.26368 -0.00005 0.00000 -0.01708 -0.01706 5.24662 R6 5.07127 0.00016 0.00000 -0.02094 -0.02094 5.05034 R7 5.26362 -0.00005 0.00000 -0.01709 -0.01707 5.24654 R8 2.03265 0.00022 0.00000 0.00040 0.00037 2.03302 R9 2.03036 -0.00003 0.00000 0.00001 0.00000 2.03036 R10 5.07023 0.00017 0.00000 -0.02090 -0.02090 5.04932 R11 3.85612 -0.00027 0.00000 -0.04073 -0.04075 3.81538 R12 4.68346 -0.00030 0.00000 -0.03399 -0.03399 4.64947 R13 4.55620 -0.00037 0.00000 -0.03246 -0.03245 4.52374 R14 4.68396 -0.00029 0.00000 -0.03376 -0.03376 4.65020 R15 5.26042 -0.00004 0.00000 -0.01695 -0.01693 5.24349 R16 4.55356 -0.00035 0.00000 -0.03199 -0.03199 4.52157 R17 2.03037 -0.00003 0.00000 0.00001 0.00000 2.03036 R18 2.03265 0.00022 0.00000 0.00040 0.00037 2.03302 R19 5.07023 0.00017 0.00000 -0.02091 -0.02091 5.04931 R20 3.85621 -0.00027 0.00000 -0.04076 -0.04077 3.81544 R21 4.55633 -0.00037 0.00000 -0.03249 -0.03249 4.52384 R22 4.68364 -0.00030 0.00000 -0.03405 -0.03404 4.64960 R23 5.26042 -0.00005 0.00000 -0.01697 -0.01695 5.24347 R24 4.55375 -0.00035 0.00000 -0.03204 -0.03204 4.52171 R25 4.68404 -0.00029 0.00000 -0.03377 -0.03376 4.65028 R26 2.03321 0.00004 0.00000 0.00010 0.00010 2.03331 R27 2.62233 0.00018 0.00000 0.00273 0.00273 2.62506 R28 2.62235 0.00017 0.00000 0.00272 0.00272 2.62507 R29 2.03263 0.00023 0.00000 0.00042 0.00039 2.03302 R30 2.03038 -0.00001 0.00000 -0.00001 -0.00002 2.03036 R31 2.03039 -0.00001 0.00000 -0.00001 -0.00002 2.03036 R32 2.03263 0.00023 0.00000 0.00042 0.00039 2.03302 A1 2.06035 0.00009 0.00000 0.00036 0.00035 2.06070 A2 2.06032 0.00009 0.00000 0.00037 0.00036 2.06068 A3 1.90371 0.00008 0.00000 0.00188 0.00188 1.90559 A4 1.51034 0.00009 0.00000 0.00052 0.00052 1.51087 A5 1.90366 0.00008 0.00000 0.00188 0.00189 1.90555 A6 1.51029 0.00009 0.00000 0.00053 0.00053 1.51082 A7 2.11228 -0.00024 0.00000 -0.00455 -0.00461 2.10767 A8 1.68819 -0.00019 0.00000 -0.00440 -0.00441 1.68378 A9 1.87506 -0.00016 0.00000 -0.00466 -0.00467 1.87039 A10 1.68819 -0.00019 0.00000 -0.00441 -0.00441 1.68378 A11 1.87509 -0.00015 0.00000 -0.00467 -0.00468 1.87041 A12 0.93367 -0.00004 0.00000 0.00393 0.00393 0.93761 A13 1.03600 -0.00001 0.00000 0.00395 0.00394 1.03994 A14 1.03600 -0.00001 0.00000 0.00395 0.00394 1.03994 A15 0.95535 0.00002 0.00000 0.00311 0.00311 0.95846 A16 2.07619 -0.00007 0.00000 -0.00142 -0.00145 2.07474 A17 2.07765 0.00003 0.00000 -0.00268 -0.00269 2.07496 A18 1.45338 0.00019 0.00000 0.00439 0.00440 1.45778 A19 2.20842 0.00023 0.00000 0.00971 0.00974 2.21816 A20 1.98809 0.00005 0.00000 -0.00193 -0.00195 1.98614 A21 2.29066 -0.00010 0.00000 0.00406 0.00407 2.29473 A22 1.52898 -0.00016 0.00000 -0.00116 -0.00117 1.52781 A23 1.49709 -0.00013 0.00000 0.00018 0.00017 1.49726 A24 1.43533 -0.00008 0.00000 0.00124 0.00122 1.43655 A25 2.13611 -0.00001 0.00000 0.00601 0.00603 2.14214 A26 0.84640 0.00006 0.00000 0.00511 0.00513 0.85153 A27 0.85537 0.00006 0.00000 0.00475 0.00477 0.86014 A28 0.75466 0.00010 0.00000 0.00523 0.00525 0.75991 A29 2.07764 0.00003 0.00000 -0.00268 -0.00269 2.07495 A30 2.07618 -0.00007 0.00000 -0.00141 -0.00144 2.07474 A31 1.45337 0.00019 0.00000 0.00440 0.00440 1.45778 A32 2.20835 0.00023 0.00000 0.00972 0.00975 2.21811 A33 1.98810 0.00005 0.00000 -0.00193 -0.00196 1.98614 A34 2.13617 -0.00001 0.00000 0.00600 0.00602 2.14219 A35 1.43544 -0.00008 0.00000 0.00122 0.00121 1.43665 A36 2.29068 -0.00010 0.00000 0.00407 0.00407 2.29475 A37 1.49714 -0.00013 0.00000 0.00019 0.00018 1.49732 A38 1.52896 -0.00016 0.00000 -0.00115 -0.00116 1.52780 A39 0.85536 0.00006 0.00000 0.00475 0.00477 0.86013 A40 0.84639 0.00006 0.00000 0.00512 0.00513 0.85152 A41 0.75463 0.00010 0.00000 0.00523 0.00526 0.75989 A42 0.93400 -0.00003 0.00000 0.00393 0.00392 0.93792 A43 1.03701 -0.00003 0.00000 0.00376 0.00376 1.04076 A44 1.90316 0.00008 0.00000 0.00172 0.00173 1.90489 A45 1.68862 -0.00019 0.00000 -0.00441 -0.00441 1.68421 A46 1.03701 -0.00003 0.00000 0.00376 0.00376 1.04077 A47 0.95701 -0.00002 0.00000 0.00271 0.00271 0.95972 A48 1.50956 0.00009 0.00000 0.00037 0.00038 1.50994 A49 1.87641 -0.00018 0.00000 -0.00486 -0.00487 1.87154 A50 1.90311 0.00008 0.00000 0.00173 0.00173 1.90485 A51 1.68862 -0.00019 0.00000 -0.00440 -0.00440 1.68422 A52 1.50951 0.00009 0.00000 0.00038 0.00038 1.50989 A53 1.87638 -0.00018 0.00000 -0.00485 -0.00486 1.87152 A54 2.06063 0.00009 0.00000 0.00028 0.00028 2.06091 A55 2.06061 0.00009 0.00000 0.00029 0.00028 2.06089 A56 2.11189 -0.00025 0.00000 -0.00446 -0.00452 2.10737 A57 0.84625 0.00007 0.00000 0.00509 0.00510 0.85136 A58 0.85565 0.00005 0.00000 0.00462 0.00463 0.86029 A59 1.45300 0.00019 0.00000 0.00441 0.00441 1.45741 A60 2.29018 -0.00011 0.00000 0.00392 0.00393 2.29410 A61 0.75469 0.00010 0.00000 0.00524 0.00526 0.75996 A62 2.20782 0.00024 0.00000 0.00969 0.00972 2.21754 A63 1.52874 -0.00017 0.00000 -0.00127 -0.00128 1.52745 A64 1.43711 -0.00012 0.00000 0.00088 0.00087 1.43798 A65 1.49630 -0.00011 0.00000 0.00021 0.00020 1.49649 A66 2.13801 -0.00004 0.00000 0.00570 0.00572 2.14372 A67 2.07618 -0.00007 0.00000 -0.00137 -0.00140 2.07479 A68 2.07681 0.00008 0.00000 -0.00225 -0.00227 2.07455 A69 1.98858 0.00001 0.00000 -0.00220 -0.00222 1.98636 A70 0.85564 0.00005 0.00000 0.00462 0.00464 0.86028 A71 0.84625 0.00006 0.00000 0.00509 0.00511 0.85135 A72 1.45300 0.00020 0.00000 0.00442 0.00442 1.45742 A73 2.29025 -0.00011 0.00000 0.00391 0.00391 2.29416 A74 0.75467 0.00010 0.00000 0.00524 0.00527 0.75994 A75 2.13802 -0.00004 0.00000 0.00570 0.00572 2.14374 A76 1.49641 -0.00011 0.00000 0.00019 0.00017 1.49658 A77 2.20777 0.00024 0.00000 0.00970 0.00973 2.21750 A78 1.43718 -0.00012 0.00000 0.00088 0.00087 1.43804 A79 1.52877 -0.00017 0.00000 -0.00129 -0.00130 1.52747 A80 2.07680 0.00008 0.00000 -0.00225 -0.00227 2.07454 A81 2.07618 -0.00007 0.00000 -0.00137 -0.00139 2.07478 A82 1.98857 0.00001 0.00000 -0.00220 -0.00222 1.98635 D1 0.31511 -0.00004 0.00000 0.00773 0.00773 0.32284 D2 2.87774 0.00000 0.00000 -0.00410 -0.00410 2.87365 D3 -2.02193 -0.00001 0.00000 0.00049 0.00049 -2.02144 D4 -1.61375 0.00007 0.00000 0.00246 0.00246 -1.61129 D5 3.11499 -0.00023 0.00000 -0.00473 -0.00470 3.11029 D6 -0.60556 -0.00020 0.00000 -0.01656 -0.01653 -0.62209 D7 0.77795 -0.00021 0.00000 -0.01197 -0.01194 0.76601 D8 1.18613 -0.00012 0.00000 -0.00999 -0.00997 1.17616 D9 2.33666 -0.00003 0.00000 0.00726 0.00727 2.34393 D10 -1.38389 0.00001 0.00000 -0.00456 -0.00456 -1.38845 D11 -0.00038 0.00000 0.00000 0.00003 0.00003 -0.00035 D12 0.40780 0.00009 0.00000 0.00200 0.00200 0.40980 D13 1.98155 0.00001 0.00000 0.00585 0.00585 1.98740 D14 -1.73901 0.00005 0.00000 -0.00598 -0.00598 -1.74498 D15 -0.35549 0.00003 0.00000 -0.00139 -0.00139 -0.35688 D16 0.05268 0.00012 0.00000 0.00058 0.00058 0.05327 D17 -2.87774 0.00000 0.00000 0.00409 0.00409 -2.87365 D18 -0.31512 0.00004 0.00000 -0.00774 -0.00774 -0.32287 D19 2.02193 0.00001 0.00000 -0.00049 -0.00049 2.02144 D20 1.61366 -0.00007 0.00000 -0.00246 -0.00246 1.61120 D21 0.60556 0.00020 0.00000 0.01655 0.01652 0.62208 D22 -3.11501 0.00024 0.00000 0.00472 0.00469 -3.11032 D23 -0.77795 0.00021 0.00000 0.01196 0.01194 -0.76601 D24 -1.18623 0.00012 0.00000 0.01000 0.00997 -1.17625 D25 1.38385 -0.00001 0.00000 0.00456 0.00456 1.38840 D26 -2.33673 0.00003 0.00000 -0.00727 -0.00727 -2.34400 D27 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D28 -0.40794 -0.00009 0.00000 -0.00199 -0.00199 -0.40993 D29 1.73894 -0.00005 0.00000 0.00598 0.00598 1.74491 D30 -1.98163 -0.00001 0.00000 -0.00585 -0.00585 -1.98749 D31 0.35542 -0.00004 0.00000 0.00139 0.00140 0.35682 D32 -0.05285 -0.00012 0.00000 -0.00057 -0.00057 -0.05342 D33 1.43790 -0.00005 0.00000 -0.00223 -0.00225 1.43564 D34 2.46207 0.00004 0.00000 0.00042 0.00042 2.46249 D35 -2.14396 -0.00004 0.00000 0.00111 0.00112 -2.14285 D36 1.99269 -0.00009 0.00000 -0.00293 -0.00293 1.98976 D37 -2.70197 -0.00001 0.00000 -0.00329 -0.00332 -2.70529 D38 -1.67780 0.00008 0.00000 -0.00063 -0.00065 -1.67844 D39 -0.00064 0.00000 0.00000 0.00005 0.00005 -0.00059 D40 -2.14718 -0.00005 0.00000 -0.00398 -0.00400 -2.15117 D41 -3.09939 -0.00001 0.00000 -0.00028 -0.00029 -3.09968 D42 -2.07522 0.00009 0.00000 0.00237 0.00238 -2.07284 D43 -0.39806 0.00000 0.00000 0.00306 0.00308 -0.39499 D44 -2.54460 -0.00004 0.00000 -0.00097 -0.00097 -2.54557 D45 2.72573 0.00000 0.00000 -0.00080 -0.00082 2.72490 D46 -2.53329 0.00009 0.00000 0.00185 0.00185 -2.53144 D47 -0.85613 0.00001 0.00000 0.00253 0.00255 -0.85358 D48 -3.00267 -0.00004 0.00000 -0.00150 -0.00150 -3.00417 D49 -2.46206 -0.00004 0.00000 -0.00043 -0.00043 -2.46249 D50 -1.43791 0.00005 0.00000 0.00222 0.00225 -1.43567 D51 2.14406 0.00004 0.00000 -0.00112 -0.00113 2.14293 D52 -1.99257 0.00009 0.00000 0.00291 0.00292 -1.98965 D53 1.67780 -0.00008 0.00000 0.00063 0.00064 1.67844 D54 2.70195 0.00001 0.00000 0.00328 0.00332 2.70526 D55 0.00073 0.00000 0.00000 -0.00006 -0.00006 0.00067 D56 2.14729 0.00005 0.00000 0.00397 0.00399 2.15128 D57 2.07512 -0.00008 0.00000 -0.00237 -0.00237 2.07275 D58 3.09927 0.00001 0.00000 0.00029 0.00030 3.09957 D59 0.39806 0.00000 0.00000 -0.00306 -0.00307 0.39499 D60 2.54462 0.00005 0.00000 0.00098 0.00098 2.54559 D61 2.53319 -0.00009 0.00000 -0.00184 -0.00184 2.53134 D62 -2.72585 0.00000 0.00000 0.00081 0.00083 -2.72502 D63 0.85612 -0.00001 0.00000 -0.00253 -0.00255 0.85358 D64 3.00268 0.00004 0.00000 0.00150 0.00150 3.00419 D65 -0.39726 0.00000 0.00000 0.00299 0.00301 -0.39424 D66 -0.85515 0.00000 0.00000 0.00238 0.00240 -0.85275 D67 -2.14291 -0.00004 0.00000 0.00113 0.00114 -2.14177 D68 0.00073 0.00000 0.00000 -0.00006 -0.00006 0.00067 D69 -2.54437 -0.00004 0.00000 -0.00103 -0.00103 -2.54540 D70 -3.00226 -0.00004 0.00000 -0.00164 -0.00164 -3.00391 D71 1.99316 -0.00008 0.00000 -0.00289 -0.00290 1.99026 D72 -2.14638 -0.00004 0.00000 -0.00408 -0.00410 -2.15048 D73 -3.09891 -0.00001 0.00000 -0.00038 -0.00039 -3.09930 D74 2.72638 -0.00001 0.00000 -0.00099 -0.00101 2.72538 D75 1.43862 -0.00005 0.00000 -0.00224 -0.00226 1.43636 D76 -2.70092 -0.00001 0.00000 -0.00343 -0.00346 -2.70438 D77 -2.07471 0.00007 0.00000 0.00218 0.00219 -2.07252 D78 -2.53260 0.00008 0.00000 0.00157 0.00157 -2.53103 D79 2.46282 0.00003 0.00000 0.00032 0.00032 2.46314 D80 -1.67672 0.00007 0.00000 -0.00088 -0.00089 -1.67761 D81 2.02361 0.00011 0.00000 0.00263 0.00263 2.02624 D82 0.91043 -0.00012 0.00000 -0.00580 -0.00582 0.90461 D83 0.39725 0.00000 0.00000 -0.00299 -0.00301 0.39424 D84 0.85514 0.00000 0.00000 -0.00238 -0.00240 0.85275 D85 2.14301 0.00004 0.00000 -0.00115 -0.00116 2.14185 D86 -0.00064 0.00000 0.00000 0.00005 0.00005 -0.00059 D87 2.54436 0.00004 0.00000 0.00104 0.00104 2.54541 D88 3.00225 0.00004 0.00000 0.00166 0.00166 3.00391 D89 -1.99306 0.00008 0.00000 0.00289 0.00289 -1.99017 D90 2.14647 0.00004 0.00000 0.00409 0.00410 2.15057 D91 2.07460 -0.00007 0.00000 -0.00217 -0.00218 2.07243 D92 2.53249 -0.00008 0.00000 -0.00156 -0.00156 2.53093 D93 -2.46282 -0.00003 0.00000 -0.00033 -0.00033 -2.46315 D94 1.67671 -0.00007 0.00000 0.00087 0.00088 1.67759 D95 3.09877 0.00001 0.00000 0.00039 0.00041 3.09918 D96 -2.72652 0.00001 0.00000 0.00101 0.00102 -2.72550 D97 -1.43866 0.00005 0.00000 0.00224 0.00226 -1.43639 D98 2.70087 0.00001 0.00000 0.00344 0.00347 2.70434 D99 -2.02370 -0.00011 0.00000 -0.00262 -0.00263 -2.02633 D100 -0.91035 0.00012 0.00000 0.00580 0.00581 -0.90453 D101 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D102 0.40856 0.00009 0.00000 0.00196 0.00196 0.41052 D103 2.33654 -0.00003 0.00000 0.00707 0.00707 2.34361 D104 -1.38452 0.00002 0.00000 -0.00445 -0.00445 -1.38897 D105 -0.35459 0.00003 0.00000 -0.00154 -0.00154 -0.35614 D106 0.05364 0.00012 0.00000 0.00045 0.00044 0.05408 D107 1.98162 0.00000 0.00000 0.00555 0.00555 1.98717 D108 -1.73944 0.00005 0.00000 -0.00597 -0.00597 -1.74541 D109 -2.02095 -0.00001 0.00000 0.00065 0.00065 -2.02030 D110 -1.61272 0.00008 0.00000 0.00263 0.00263 -1.61008 D111 0.31526 -0.00003 0.00000 0.00774 0.00774 0.32300 D112 2.87739 0.00001 0.00000 -0.00378 -0.00378 2.87361 D113 0.77958 -0.00022 0.00000 -0.01206 -0.01204 0.76755 D114 1.18781 -0.00013 0.00000 -0.01008 -0.01005 1.17776 D115 3.11579 -0.00024 0.00000 -0.00497 -0.00494 3.11085 D116 -0.60527 -0.00020 0.00000 -0.01649 -0.01646 -0.62173 D117 -0.00038 0.00000 0.00000 0.00003 0.00003 -0.00035 D118 -0.40870 -0.00009 0.00000 -0.00195 -0.00195 -0.41065 D119 1.38443 -0.00002 0.00000 0.00446 0.00446 1.38890 D120 -2.33668 0.00003 0.00000 -0.00704 -0.00705 -2.34372 D121 0.35453 -0.00003 0.00000 0.00154 0.00155 0.35608 D122 -0.05379 -0.00012 0.00000 -0.00044 -0.00043 -0.05422 D123 1.73934 -0.00005 0.00000 0.00598 0.00598 1.74532 D124 -1.98177 0.00000 0.00000 -0.00553 -0.00553 -1.98730 D125 2.02095 0.00001 0.00000 -0.00065 -0.00065 2.02030 D126 1.61264 -0.00008 0.00000 -0.00264 -0.00264 1.61000 D127 -2.87742 -0.00001 0.00000 0.00378 0.00378 -2.87364 D128 -0.31534 0.00004 0.00000 -0.00773 -0.00773 -0.32307 D129 -0.77958 0.00022 0.00000 0.01206 0.01203 -0.76755 D130 -1.18790 0.00013 0.00000 0.01008 0.01005 -1.17785 D131 0.60523 0.00020 0.00000 0.01650 0.01647 0.62169 D132 -3.11588 0.00024 0.00000 0.00499 0.00496 -3.11092 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.019708 0.001800 NO RMS Displacement 0.003924 0.001200 NO Predicted change in Energy=-8.184608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401735 0.000121 0.306234 2 1 0 -1.768716 0.000183 1.317707 3 6 0 -0.981403 -1.207553 -0.236536 4 1 0 -1.302196 -2.124521 0.225704 5 1 0 -0.850753 -1.280939 -1.300454 6 6 0 -0.981209 1.207707 -0.236594 7 1 0 -0.850545 1.281009 -1.300518 8 1 0 -1.301881 2.124746 0.225588 9 6 0 1.401173 -0.000111 -0.306735 10 1 0 1.767048 -0.000113 -1.318603 11 6 0 0.981342 -1.207582 0.236790 12 1 0 1.301625 -2.124723 -0.225468 13 1 0 0.852041 -1.280283 1.300920 14 6 0 0.981543 1.207412 0.236837 15 1 0 0.852227 1.280074 1.300970 16 1 0 1.302034 2.124517 -0.225346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.389157 2.119943 0.000000 4 H 2.128497 2.434025 1.075827 0.000000 5 H 2.127474 3.055928 1.074420 1.801275 0.000000 6 C 1.389160 2.119937 2.415260 3.379422 2.709645 7 H 2.127472 3.055921 2.709635 3.759119 2.561947 8 H 2.128498 2.434015 3.379420 4.249267 3.759123 9 C 2.869151 3.561883 2.671986 3.479197 2.774738 10 H 3.561079 4.410415 3.191044 4.039586 2.914400 11 C 2.672532 3.192162 2.019011 2.460782 2.392713 12 H 3.479343 4.040249 2.460394 2.642620 2.549569 13 H 2.776390 2.916888 2.393862 2.551385 3.109125 14 C 2.672523 3.192116 3.147903 4.039476 3.451444 15 H 2.776351 2.916804 3.451726 4.170013 4.028193 16 H 3.479368 4.040213 4.039419 5.003978 4.169830 6 7 8 9 10 6 C 0.000000 7 H 1.074421 0.000000 8 H 1.075827 1.801276 0.000000 9 C 2.671982 2.774726 3.479208 0.000000 10 H 3.191002 2.914343 4.039539 1.075984 0.000000 11 C 3.147907 3.451406 4.039510 1.389123 2.120038 12 H 4.039374 4.169721 5.003967 2.128495 2.434241 13 H 3.451789 4.028212 4.170124 2.127191 3.055810 14 C 2.019042 2.392785 2.460824 1.389127 2.120030 15 H 2.393914 3.109208 2.551489 2.127189 3.055805 16 H 2.460461 2.549725 2.642672 2.128497 2.434236 11 12 13 14 15 11 C 0.000000 12 H 1.075830 0.000000 13 H 1.074420 1.801407 0.000000 14 C 2.414994 3.379246 2.708813 0.000000 15 H 2.708798 3.758273 2.560357 1.074422 0.000000 16 H 3.379245 4.249241 3.758277 1.075830 1.801403 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 1.407508 0.000007 0.278396 2 1 0 1.794454 -0.000019 1.282400 3 6 0 0.976394 1.207641 -0.255941 4 1 0 1.306197 2.124640 0.199854 5 1 0 0.824688 1.281013 -1.317063 6 6 0 0.976422 -1.207619 -0.255995 7 1 0 0.824714 -1.280934 -1.317122 8 1 0 1.306272 -2.124627 0.199743 9 6 0 -1.406993 -0.000021 -0.278928 10 1 0 -1.792842 -0.000054 -1.283349 11 6 0 -0.976589 1.207490 0.256174 12 1 0 -1.306051 2.124601 -0.199648 13 1 0 -0.826239 1.280204 1.317534 14 6 0 -0.976566 -1.207504 0.256225 15 1 0 -0.826188 -1.280153 1.317587 16 1 0 -1.306065 -2.124640 -0.199519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5831074 4.0465106 2.4745910 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 231.8269960297 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) = -231.619292608 A.U. after 9 cycles Convg = 0.7896D-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 -0.001200867 0.000004718 0.000462943 2 1 -0.000241575 -0.000000954 -0.000110792 3 6 -0.000130229 0.000503886 -0.000231677 4 1 0.000411460 -0.000218955 0.000169084 5 1 0.000024816 0.000022835 0.000104203 6 6 -0.000133288 -0.000508730 -0.000228900 7 1 0.000028743 -0.000021922 0.000105801 8 1 0.000412998 0.000219655 0.000170030 9 6 0.001295624 0.000004461 -0.000406349 10 1 0.000234664 -0.000001010 0.000106869 11 6 0.000159099 0.000514177 0.000193907 12 1 -0.000411160 -0.000219240 -0.000152820 13 1 -0.000098186 -0.000010402 -0.000109312 14 6 0.000163219 -0.000519337 0.000193245 15 1 -0.000100739 0.000010813 -0.000110987 16 1 -0.000414579 0.000220005 -0.000155244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295624 RMS 0.000353524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211700 RMS 0.000081304 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 --- -0.02288 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02391 0.03235 0.03704 0.03713 0.04013 Eigenvalues --- 0.04158 0.04190 0.04425 0.04871 0.04954 Eigenvalues --- 0.04969 0.05185 0.05788 0.05983 0.06118 Eigenvalues --- 0.06776 0.06824 0.06833 0.09632 0.10116 Eigenvalues --- 0.10448 0.10543 0.12778 0.24731 0.24930 Eigenvalues --- 0.24968 0.26202 0.26943 0.27502 0.27953 Eigenvalues --- 0.28209 0.31689 0.32311 0.32462 0.33058 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R25 R22 1 -0.31402 0.31393 -0.23644 0.23643 0.23549 R12 R24 R16 R21 R13 1 -0.23549 0.16356 -0.16355 0.16079 -0.16078 RFO step: Lambda0=1.516103909D-11 Lambda=-1.67134154D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069232 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R2 2.62513 -0.00004 0.00000 0.00031 0.00031 2.62544 R3 2.62513 -0.00004 0.00000 0.00031 0.00031 2.62544 R4 5.05035 0.00020 0.00000 0.00152 0.00152 5.05187 R5 5.24662 0.00004 0.00000 -0.00057 -0.00057 5.24605 R6 5.05034 0.00020 0.00000 0.00151 0.00152 5.05185 R7 5.24654 0.00004 0.00000 -0.00058 -0.00058 5.24596 R8 2.03302 0.00011 0.00000 0.00013 0.00013 2.03315 R9 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R10 5.04932 0.00021 0.00000 0.00165 0.00165 5.05097 R11 3.81538 0.00007 0.00000 -0.00141 -0.00141 3.81397 R12 4.64947 -0.00005 0.00000 -0.00323 -0.00324 4.64624 R13 4.52374 -0.00009 0.00000 -0.00309 -0.00309 4.52065 R14 4.65020 -0.00005 0.00000 -0.00321 -0.00321 4.64699 R15 5.24349 0.00005 0.00000 -0.00009 -0.00009 5.24340 R16 4.52157 -0.00007 0.00000 -0.00267 -0.00267 4.51890 R17 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R18 2.03302 0.00011 0.00000 0.00013 0.00013 2.03315 R19 5.04931 0.00021 0.00000 0.00164 0.00164 5.05096 R20 3.81544 0.00007 0.00000 -0.00143 -0.00143 3.81401 R21 4.52384 -0.00009 0.00000 -0.00312 -0.00312 4.52072 R22 4.64960 -0.00005 0.00000 -0.00327 -0.00327 4.64633 R23 5.24347 0.00005 0.00000 -0.00012 -0.00012 5.24335 R24 4.52171 -0.00007 0.00000 -0.00271 -0.00271 4.51900 R25 4.65028 -0.00005 0.00000 -0.00323 -0.00323 4.64705 R26 2.03331 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R27 2.62506 -0.00004 0.00000 0.00031 0.00031 2.62537 R28 2.62507 -0.00004 0.00000 0.00030 0.00031 2.62537 R29 2.03302 0.00011 0.00000 0.00013 0.00013 2.03315 R30 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03020 R31 2.03036 -0.00004 0.00000 -0.00017 -0.00017 2.03020 R32 2.03302 0.00011 0.00000 0.00013 0.00013 2.03315 A1 2.06070 0.00008 0.00000 0.00047 0.00047 2.06117 A2 2.06068 0.00008 0.00000 0.00047 0.00047 2.06116 A3 1.90559 0.00007 0.00000 0.00085 0.00085 1.90644 A4 1.51087 0.00008 0.00000 0.00088 0.00088 1.51175 A5 1.90555 0.00007 0.00000 0.00085 0.00086 1.90640 A6 1.51082 0.00008 0.00000 0.00089 0.00089 1.51170 A7 2.10767 -0.00019 0.00000 -0.00148 -0.00148 2.10619 A8 1.68378 -0.00016 0.00000 -0.00156 -0.00156 1.68222 A9 1.87039 -0.00013 0.00000 -0.00145 -0.00145 1.86894 A10 1.68378 -0.00016 0.00000 -0.00156 -0.00156 1.68222 A11 1.87041 -0.00013 0.00000 -0.00146 -0.00146 1.86895 A12 0.93761 -0.00011 0.00000 -0.00058 -0.00058 0.93702 A13 1.03994 -0.00008 0.00000 -0.00041 -0.00041 1.03953 A14 1.03994 -0.00008 0.00000 -0.00041 -0.00041 1.03953 A15 0.95846 -0.00005 0.00000 -0.00026 -0.00026 0.95821 A16 2.07474 -0.00005 0.00000 0.00041 0.00041 2.07515 A17 2.07496 0.00007 0.00000 -0.00010 -0.00010 2.07486 A18 1.45778 0.00016 0.00000 0.00156 0.00156 1.45934 A19 2.21816 0.00013 0.00000 0.00180 0.00180 2.21996 A20 1.98614 0.00002 0.00000 0.00003 0.00003 1.98617 A21 2.29473 -0.00015 0.00000 -0.00149 -0.00149 2.29324 A22 1.52781 -0.00013 0.00000 -0.00192 -0.00192 1.52589 A23 1.49726 -0.00011 0.00000 -0.00102 -0.00102 1.49624 A24 1.43655 -0.00008 0.00000 -0.00063 -0.00062 1.43593 A25 2.14214 -0.00006 0.00000 -0.00039 -0.00039 2.14175 A26 0.85153 -0.00002 0.00000 0.00025 0.00025 0.85178 A27 0.86014 -0.00001 0.00000 0.00006 0.00006 0.86020 A28 0.75991 0.00003 0.00000 0.00054 0.00054 0.76045 A29 2.07495 0.00007 0.00000 -0.00010 -0.00010 2.07485 A30 2.07474 -0.00005 0.00000 0.00041 0.00041 2.07515 A31 1.45778 0.00016 0.00000 0.00156 0.00156 1.45934 A32 2.21811 0.00013 0.00000 0.00181 0.00181 2.21991 A33 1.98614 0.00002 0.00000 0.00003 0.00003 1.98617 A34 2.14219 -0.00006 0.00000 -0.00040 -0.00040 2.14179 A35 1.43665 -0.00008 0.00000 -0.00064 -0.00064 1.43600 A36 2.29475 -0.00015 0.00000 -0.00149 -0.00149 2.29326 A37 1.49732 -0.00011 0.00000 -0.00103 -0.00103 1.49629 A38 1.52780 -0.00013 0.00000 -0.00192 -0.00193 1.52588 A39 0.86013 -0.00001 0.00000 0.00007 0.00007 0.86019 A40 0.85152 -0.00002 0.00000 0.00026 0.00026 0.85178 A41 0.75989 0.00003 0.00000 0.00054 0.00054 0.76044 A42 0.93792 -0.00011 0.00000 -0.00064 -0.00064 0.93729 A43 1.04076 -0.00010 0.00000 -0.00058 -0.00058 1.04018 A44 1.90489 0.00007 0.00000 0.00082 0.00082 1.90571 A45 1.68421 -0.00017 0.00000 -0.00161 -0.00161 1.68260 A46 1.04077 -0.00010 0.00000 -0.00058 -0.00058 1.04018 A47 0.95972 -0.00008 0.00000 -0.00054 -0.00054 0.95918 A48 1.50994 0.00009 0.00000 0.00088 0.00088 1.51082 A49 1.87154 -0.00015 0.00000 -0.00166 -0.00166 1.86988 A50 1.90485 0.00007 0.00000 0.00082 0.00082 1.90567 A51 1.68422 -0.00017 0.00000 -0.00161 -0.00161 1.68260 A52 1.50989 0.00009 0.00000 0.00089 0.00089 1.51078 A53 1.87152 -0.00015 0.00000 -0.00166 -0.00166 1.86986 A54 2.06091 0.00008 0.00000 0.00038 0.00038 2.06129 A55 2.06089 0.00008 0.00000 0.00039 0.00039 2.06128 A56 2.10737 -0.00020 0.00000 -0.00138 -0.00138 2.10598 A57 0.85136 -0.00002 0.00000 0.00026 0.00026 0.85162 A58 0.86029 -0.00002 0.00000 0.00001 0.00001 0.86030 A59 1.45741 0.00017 0.00000 0.00161 0.00161 1.45902 A60 2.29410 -0.00015 0.00000 -0.00148 -0.00148 2.29262 A61 0.75996 0.00003 0.00000 0.00052 0.00052 0.76048 A62 2.21754 0.00014 0.00000 0.00186 0.00186 2.21940 A63 1.52745 -0.00013 0.00000 -0.00193 -0.00193 1.52552 A64 1.43798 -0.00010 0.00000 -0.00090 -0.00090 1.43708 A65 1.49649 -0.00010 0.00000 -0.00096 -0.00096 1.49554 A66 2.14372 -0.00008 0.00000 -0.00069 -0.00069 2.14303 A67 2.07479 -0.00005 0.00000 0.00042 0.00042 2.07521 A68 2.07455 0.00010 0.00000 0.00004 0.00004 2.07459 A69 1.98636 0.00000 0.00000 -0.00002 -0.00002 1.98633 A70 0.86028 -0.00002 0.00000 0.00001 0.00001 0.86029 A71 0.85135 -0.00002 0.00000 0.00027 0.00027 0.85162 A72 1.45742 0.00017 0.00000 0.00161 0.00161 1.45903 A73 2.29416 -0.00015 0.00000 -0.00149 -0.00149 2.29267 A74 0.75994 0.00003 0.00000 0.00052 0.00052 0.76046 A75 2.14374 -0.00008 0.00000 -0.00070 -0.00070 2.14304 A76 1.49658 -0.00010 0.00000 -0.00097 -0.00097 1.49561 A77 2.21750 0.00014 0.00000 0.00187 0.00187 2.21937 A78 1.43804 -0.00010 0.00000 -0.00091 -0.00091 1.43713 A79 1.52747 -0.00013 0.00000 -0.00194 -0.00194 1.52552 A80 2.07454 0.00010 0.00000 0.00004 0.00004 2.07458 A81 2.07478 -0.00005 0.00000 0.00042 0.00042 2.07521 A82 1.98635 0.00000 0.00000 -0.00002 -0.00002 1.98633 D1 0.32284 -0.00010 0.00000 -0.00074 -0.00074 0.32210 D2 2.87365 -0.00001 0.00000 -0.00012 -0.00012 2.87353 D3 -2.02144 -0.00001 0.00000 -0.00013 -0.00013 -2.02157 D4 -1.61129 0.00004 0.00000 0.00021 0.00021 -1.61108 D5 3.11029 -0.00018 0.00000 -0.00233 -0.00232 3.10797 D6 -0.62209 -0.00009 0.00000 -0.00171 -0.00171 -0.62380 D7 0.76601 -0.00009 0.00000 -0.00172 -0.00172 0.76430 D8 1.17616 -0.00004 0.00000 -0.00138 -0.00138 1.17478 D9 2.34393 -0.00009 0.00000 -0.00055 -0.00055 2.34338 D10 -1.38845 0.00000 0.00000 0.00007 0.00007 -1.38838 D11 -0.00035 0.00000 0.00000 0.00006 0.00006 -0.00029 D12 0.40980 0.00005 0.00000 0.00040 0.00040 0.41020 D13 1.98740 -0.00004 0.00000 -0.00034 -0.00034 1.98706 D14 -1.74498 0.00004 0.00000 0.00028 0.00028 -1.74470 D15 -0.35688 0.00005 0.00000 0.00027 0.00027 -0.35661 D16 0.05327 0.00009 0.00000 0.00061 0.00061 0.05388 D17 -2.87365 0.00001 0.00000 0.00011 0.00011 -2.87354 D18 -0.32287 0.00010 0.00000 0.00074 0.00073 -0.32213 D19 2.02144 0.00001 0.00000 0.00013 0.00013 2.02157 D20 1.61120 -0.00004 0.00000 -0.00020 -0.00021 1.61099 D21 0.62208 0.00009 0.00000 0.00170 0.00170 0.62378 D22 -3.11032 0.00018 0.00000 0.00232 0.00232 -3.10800 D23 -0.76601 0.00009 0.00000 0.00172 0.00171 -0.76430 D24 -1.17625 0.00004 0.00000 0.00138 0.00138 -1.17487 D25 1.38840 0.00000 0.00000 -0.00008 -0.00008 1.38833 D26 -2.34400 0.00009 0.00000 0.00055 0.00055 -2.34345 D27 0.00031 0.00000 0.00000 -0.00006 -0.00006 0.00025 D28 -0.40993 -0.00005 0.00000 -0.00039 -0.00039 -0.41032 D29 1.74491 -0.00004 0.00000 -0.00028 -0.00028 1.74463 D30 -1.98749 0.00004 0.00000 0.00034 0.00034 -1.98715 D31 0.35682 -0.00005 0.00000 -0.00027 -0.00026 0.35655 D32 -0.05342 -0.00009 0.00000 -0.00060 -0.00060 -0.05402 D33 1.43564 -0.00002 0.00000 -0.00036 -0.00036 1.43528 D34 2.46249 0.00003 0.00000 0.00024 0.00024 2.46273 D35 -2.14285 -0.00003 0.00000 0.00004 0.00004 -2.14280 D36 1.98976 -0.00006 0.00000 -0.00147 -0.00147 1.98829 D37 -2.70529 0.00001 0.00000 -0.00029 -0.00029 -2.70558 D38 -1.67844 0.00007 0.00000 0.00031 0.00031 -1.67813 D39 -0.00059 0.00000 0.00000 0.00011 0.00011 -0.00048 D40 -2.15117 -0.00003 0.00000 -0.00140 -0.00140 -2.15257 D41 -3.09968 -0.00001 0.00000 0.00001 0.00001 -3.09968 D42 -2.07284 0.00005 0.00000 0.00061 0.00061 -2.07223 D43 -0.39499 -0.00002 0.00000 0.00041 0.00041 -0.39458 D44 -2.54557 -0.00005 0.00000 -0.00110 -0.00110 -2.54667 D45 2.72490 -0.00001 0.00000 -0.00005 -0.00005 2.72485 D46 -2.53144 0.00004 0.00000 0.00055 0.00055 -2.53089 D47 -0.85358 -0.00002 0.00000 0.00035 0.00035 -0.85324 D48 -3.00417 -0.00005 0.00000 -0.00116 -0.00116 -3.00533 D49 -2.46249 -0.00003 0.00000 -0.00025 -0.00025 -2.46274 D50 -1.43567 0.00002 0.00000 0.00036 0.00036 -1.43531 D51 2.14293 0.00003 0.00000 -0.00005 -0.00005 2.14288 D52 -1.98965 0.00006 0.00000 0.00146 0.00146 -1.98819 D53 1.67844 -0.00007 0.00000 -0.00032 -0.00032 1.67812 D54 2.70526 -0.00001 0.00000 0.00029 0.00029 2.70555 D55 0.00067 0.00000 0.00000 -0.00012 -0.00012 0.00055 D56 2.15128 0.00003 0.00000 0.00139 0.00139 2.15267 D57 2.07275 -0.00005 0.00000 -0.00060 -0.00060 2.07215 D58 3.09957 0.00001 0.00000 0.00000 0.00000 3.09958 D59 0.39499 0.00002 0.00000 -0.00041 -0.00041 0.39458 D60 2.54559 0.00005 0.00000 0.00111 0.00110 2.54670 D61 2.53134 -0.00004 0.00000 -0.00054 -0.00054 2.53080 D62 -2.72502 0.00001 0.00000 0.00006 0.00006 -2.72496 D63 0.85358 0.00002 0.00000 -0.00035 -0.00035 0.85323 D64 3.00419 0.00005 0.00000 0.00117 0.00116 3.00535 D65 -0.39424 -0.00002 0.00000 0.00027 0.00027 -0.39397 D66 -0.85275 -0.00003 0.00000 0.00017 0.00017 -0.85258 D67 -2.14177 -0.00004 0.00000 -0.00007 -0.00007 -2.14184 D68 0.00067 0.00000 0.00000 -0.00012 -0.00012 0.00055 D69 -2.54540 -0.00005 0.00000 -0.00118 -0.00118 -2.54658 D70 -3.00391 -0.00005 0.00000 -0.00127 -0.00127 -3.00518 D71 1.99026 -0.00006 0.00000 -0.00151 -0.00151 1.98875 D72 -2.15048 -0.00003 0.00000 -0.00157 -0.00157 -2.15205 D73 -3.09930 -0.00001 0.00000 -0.00010 -0.00010 -3.09941 D74 2.72538 -0.00002 0.00000 -0.00020 -0.00020 2.72517 D75 1.43636 -0.00003 0.00000 -0.00044 -0.00044 1.43592 D76 -2.70438 0.00001 0.00000 -0.00050 -0.00050 -2.70488 D77 -2.07252 0.00004 0.00000 0.00050 0.00050 -2.07202 D78 -2.53103 0.00003 0.00000 0.00041 0.00041 -2.53063 D79 2.46314 0.00002 0.00000 0.00017 0.00017 2.46330 D80 -1.67761 0.00006 0.00000 0.00011 0.00011 -1.67750 D81 2.02624 0.00007 0.00000 0.00091 0.00091 2.02716 D82 0.90461 -0.00004 0.00000 -0.00057 -0.00057 0.90404 D83 0.39424 0.00002 0.00000 -0.00027 -0.00027 0.39397 D84 0.85275 0.00003 0.00000 -0.00017 -0.00017 0.85257 D85 2.14185 0.00004 0.00000 0.00006 0.00005 2.14191 D86 -0.00059 0.00000 0.00000 0.00011 0.00011 -0.00048 D87 2.54541 0.00005 0.00000 0.00118 0.00118 2.54659 D88 3.00391 0.00005 0.00000 0.00128 0.00128 3.00519 D89 -1.99017 0.00006 0.00000 0.00151 0.00151 -1.98866 D90 2.15057 0.00003 0.00000 0.00157 0.00157 2.15214 D91 2.07243 -0.00004 0.00000 -0.00050 -0.00050 2.07193 D92 2.53093 -0.00003 0.00000 -0.00040 -0.00040 2.53053 D93 -2.46315 -0.00003 0.00000 -0.00017 -0.00017 -2.46332 D94 1.67759 -0.00006 0.00000 -0.00011 -0.00011 1.67748 D95 3.09918 0.00001 0.00000 0.00012 0.00012 3.09930 D96 -2.72550 0.00002 0.00000 0.00021 0.00021 -2.72529 D97 -1.43639 0.00003 0.00000 0.00044 0.00044 -1.43595 D98 2.70434 -0.00001 0.00000 0.00050 0.00050 2.70484 D99 -2.02633 -0.00007 0.00000 -0.00091 -0.00091 -2.02723 D100 -0.90453 0.00004 0.00000 0.00057 0.00057 -0.90397 D101 0.00031 0.00000 0.00000 -0.00006 -0.00006 0.00025 D102 0.41052 0.00005 0.00000 0.00028 0.00028 0.41080 D103 2.34361 -0.00009 0.00000 -0.00062 -0.00062 2.34299 D104 -1.38897 0.00000 0.00000 0.00017 0.00017 -1.38880 D105 -0.35614 0.00004 0.00000 0.00011 0.00011 -0.35603 D106 0.05408 0.00009 0.00000 0.00045 0.00045 0.05453 D107 1.98717 -0.00004 0.00000 -0.00045 -0.00045 1.98671 D108 -1.74541 0.00005 0.00000 0.00034 0.00033 -1.74508 D109 -2.02030 0.00000 0.00000 -0.00015 -0.00015 -2.02045 D110 -1.61008 0.00004 0.00000 0.00019 0.00019 -1.60989 D111 0.32300 -0.00009 0.00000 -0.00071 -0.00071 0.32229 D112 2.87361 0.00000 0.00000 0.00008 0.00008 2.87369 D113 0.76755 -0.00009 0.00000 -0.00198 -0.00197 0.76558 D114 1.17776 -0.00005 0.00000 -0.00164 -0.00164 1.17613 D115 3.11085 -0.00018 0.00000 -0.00254 -0.00254 3.10831 D116 -0.62173 -0.00009 0.00000 -0.00175 -0.00175 -0.62348 D117 -0.00035 0.00000 0.00000 0.00006 0.00006 -0.00029 D118 -0.41065 -0.00005 0.00000 -0.00027 -0.00027 -0.41092 D119 1.38890 0.00000 0.00000 -0.00017 -0.00017 1.38873 D120 -2.34372 0.00009 0.00000 0.00064 0.00064 -2.34309 D121 0.35608 -0.00004 0.00000 -0.00010 -0.00010 0.35597 D122 -0.05422 -0.00009 0.00000 -0.00044 -0.00044 -0.05466 D123 1.74532 -0.00005 0.00000 -0.00033 -0.00033 1.74499 D124 -1.98730 0.00005 0.00000 0.00047 0.00047 -1.98683 D125 2.02030 0.00000 0.00000 0.00015 0.00015 2.02044 D126 1.61000 -0.00004 0.00000 -0.00019 -0.00019 1.60981 D127 -2.87364 0.00000 0.00000 -0.00008 -0.00008 -2.87372 D128 -0.32307 0.00009 0.00000 0.00072 0.00072 -0.32235 D129 -0.76755 0.00009 0.00000 0.00197 0.00197 -0.76558 D130 -1.17785 0.00005 0.00000 0.00164 0.00164 -1.17621 D131 0.62169 0.00009 0.00000 0.00175 0.00174 0.62344 D132 -3.11092 0.00018 0.00000 0.00255 0.00255 -3.10838 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.003675 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-8.349858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403019 0.000122 0.306738 2 1 0 -1.770497 0.000178 1.317996 3 6 0 -0.981115 -1.207187 -0.236045 4 1 0 -1.300355 -2.124824 0.226102 5 1 0 -0.850086 -1.280243 -1.299855 6 6 0 -0.980917 1.207341 -0.236096 7 1 0 -0.849864 1.280317 -1.299909 8 1 0 -1.300033 2.125049 0.225994 9 6 0 1.402601 -0.000111 -0.307102 10 1 0 1.768993 -0.000118 -1.318750 11 6 0 0.981100 -1.207248 0.236290 12 1 0 1.299800 -2.125033 -0.225939 13 1 0 0.851159 -1.279821 1.300263 14 6 0 0.981298 1.207078 0.236332 15 1 0 0.851337 1.279617 1.300307 16 1 0 1.300195 2.124828 -0.225829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075957 0.000000 3 C 1.389321 2.120353 0.000000 4 H 2.128952 2.434933 1.075896 0.000000 5 H 2.127489 3.056105 1.074336 1.801278 0.000000 6 C 1.389322 2.120349 2.414528 3.379199 2.708648 7 H 2.127486 3.056100 2.708636 3.758542 2.560560 8 H 2.128953 2.434930 3.379199 4.249873 3.758547 9 C 2.871986 3.565038 2.672860 3.479178 2.774688 10 H 3.564250 4.413663 3.192548 4.040030 2.915245 11 C 2.673337 3.193627 2.018264 2.459083 2.391299 12 H 3.479262 4.040666 2.458682 2.639157 2.547347 13 H 2.776088 2.917498 2.392226 2.548895 3.107225 14 C 2.673325 3.193584 3.146884 4.038268 3.449725 15 H 2.776042 2.917412 3.449993 4.168202 4.025986 16 H 3.479278 4.040629 4.038168 5.002664 4.167943 6 7 8 9 10 6 C 0.000000 7 H 1.074336 0.000000 8 H 1.075895 1.801278 0.000000 9 C 2.672852 2.774663 3.479184 0.000000 10 H 3.192507 2.915181 4.039986 1.075953 0.000000 11 C 3.146887 3.449683 4.038301 1.389286 2.120398 12 H 4.038129 4.167838 5.002656 2.128955 2.435085 13 H 3.450054 4.026001 4.168312 2.127292 3.056025 14 C 2.018285 2.391349 2.459115 1.389288 2.120393 15 H 2.392261 3.107283 2.548979 2.127289 3.056022 16 H 2.458732 2.547469 2.639191 2.128957 2.435086 11 12 13 14 15 11 C 0.000000 12 H 1.075897 0.000000 13 H 1.074333 1.801376 0.000000 14 C 2.414325 3.379068 2.708053 0.000000 15 H 2.708037 3.757950 2.559438 1.074334 0.000000 16 H 3.379068 4.249861 3.757955 1.075897 1.801373 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 1.409037 0.000006 0.277799 2 1 0 1.797232 -0.000014 1.281287 3 6 0 0.975949 1.207275 -0.256193 4 1 0 1.304540 2.124942 0.199292 5 1 0 0.823066 1.280318 -1.317083 6 6 0 0.975973 -1.207252 -0.256241 7 1 0 0.823079 -1.280242 -1.317134 8 1 0 1.304608 -2.124931 0.199189 9 6 0 -1.408612 -0.000021 -0.278219 10 1 0 -1.795730 -0.000049 -1.282119 11 6 0 -0.976138 1.207156 0.256391 12 1 0 -1.304360 2.124911 -0.199187 13 1 0 -0.824353 1.279743 1.317468 14 6 0 -0.976113 -1.207170 0.256436 15 1 0 -0.824294 -1.279695 1.317514 16 1 0 -1.304361 -2.124950 -0.199069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852569 4.0450461 2.4744177 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 231.8283956632 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) = -231.619306550 A.U. after 8 cycles Convg = 0.5534D-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 -0.000703496 0.000002795 0.000319438 2 1 -0.000221693 -0.000000561 -0.000099169 3 6 -0.000192477 0.000406695 -0.000184487 4 1 0.000317251 -0.000158369 0.000116271 5 1 -0.000034039 0.000016549 0.000039388 6 6 -0.000194967 -0.000409763 -0.000182976 7 1 -0.000031461 -0.000015747 0.000040379 8 1 0.000318640 0.000158759 0.000117258 9 6 0.000779253 0.000002572 -0.000278715 10 1 0.000224196 -0.000000596 0.000097832 11 6 0.000201813 0.000405170 0.000152863 12 1 -0.000310854 -0.000156840 -0.000102529 13 1 -0.000021036 -0.000005445 -0.000041393 14 6 0.000204938 -0.000408437 0.000152781 15 1 -0.000022492 0.000005886 -0.000042410 16 1 -0.000313575 0.000157335 -0.000104531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779253 RMS 0.000245495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137555 RMS 0.000057605 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 --- -0.02286 0.01505 0.01736 0.01892 0.02044 Eigenvalues --- 0.02392 0.02620 0.03253 0.03704 0.04011 Eigenvalues --- 0.04067 0.04158 0.04207 0.04487 0.04954 Eigenvalues --- 0.04964 0.05181 0.05356 0.05789 0.05984 Eigenvalues --- 0.06116 0.06815 0.06839 0.09635 0.10061 Eigenvalues --- 0.10345 0.10545 0.11522 0.24741 0.24934 Eigenvalues --- 0.24975 0.25985 0.26948 0.27512 0.27780 Eigenvalues --- 0.28210 0.31681 0.32315 0.32448 0.33059 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R25 R12 1 -0.31433 0.31372 -0.23661 0.23610 -0.23565 R22 R16 R24 R13 R21 1 0.23516 -0.16376 0.16329 -0.16099 0.16050 RFO step: Lambda0=1.323731749D-11 Lambda=-2.56669790D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145941 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 -0.00002 0.00000 -0.00015 -0.00015 2.03312 R2 2.62544 -0.00006 0.00000 0.00022 0.00022 2.62565 R3 2.62544 -0.00006 0.00000 0.00021 0.00021 2.62565 R4 5.05187 0.00013 0.00000 0.00416 0.00416 5.05603 R5 5.24605 0.00003 0.00000 0.00001 0.00001 5.24606 R6 5.05185 0.00013 0.00000 0.00415 0.00416 5.05601 R7 5.24596 0.00003 0.00000 0.00000 0.00000 5.24596 R8 2.03315 0.00007 0.00000 0.00017 0.00017 2.03332 R9 2.03020 -0.00004 0.00000 -0.00021 -0.00021 2.02999 R10 5.05097 0.00014 0.00000 0.00453 0.00453 5.05551 R11 3.81397 0.00007 0.00000 -0.00064 -0.00064 3.81333 R12 4.64624 -0.00003 0.00000 -0.00568 -0.00568 4.64055 R13 4.52065 -0.00003 0.00000 -0.00402 -0.00402 4.51663 R14 4.64699 -0.00003 0.00000 -0.00575 -0.00576 4.64124 R15 5.24340 0.00004 0.00000 0.00134 0.00134 5.24474 R16 4.51890 -0.00002 0.00000 -0.00300 -0.00300 4.51590 R17 2.03020 -0.00004 0.00000 -0.00022 -0.00021 2.02999 R18 2.03315 0.00007 0.00000 0.00017 0.00017 2.03332 R19 5.05096 0.00014 0.00000 0.00452 0.00452 5.05548 R20 3.81401 0.00007 0.00000 -0.00067 -0.00067 3.81334 R21 4.52072 -0.00003 0.00000 -0.00408 -0.00409 4.51663 R22 4.64633 -0.00003 0.00000 -0.00575 -0.00575 4.64058 R23 5.24335 0.00004 0.00000 0.00129 0.00129 5.24465 R24 4.51900 -0.00002 0.00000 -0.00308 -0.00309 4.51591 R25 4.64705 -0.00003 0.00000 -0.00579 -0.00580 4.64126 R26 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03313 R27 2.62537 -0.00006 0.00000 0.00024 0.00024 2.62561 R28 2.62537 -0.00006 0.00000 0.00023 0.00023 2.62560 R29 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R30 2.03020 -0.00002 0.00000 -0.00024 -0.00023 2.02996 R31 2.03020 -0.00002 0.00000 -0.00024 -0.00024 2.02996 R32 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 A1 2.06117 0.00006 0.00000 0.00111 0.00111 2.06228 A2 2.06116 0.00006 0.00000 0.00112 0.00113 2.06228 A3 1.90644 0.00005 0.00000 0.00211 0.00211 1.90856 A4 1.51175 0.00006 0.00000 0.00225 0.00225 1.51400 A5 1.90640 0.00005 0.00000 0.00213 0.00213 1.90853 A6 1.51170 0.00006 0.00000 0.00226 0.00227 1.51397 A7 2.10619 -0.00013 0.00000 -0.00295 -0.00295 2.10324 A8 1.68222 -0.00011 0.00000 -0.00306 -0.00306 1.67917 A9 1.86894 -0.00009 0.00000 -0.00287 -0.00288 1.86606 A10 1.68222 -0.00011 0.00000 -0.00306 -0.00306 1.67916 A11 1.86895 -0.00009 0.00000 -0.00288 -0.00289 1.86607 A12 0.93702 -0.00009 0.00000 -0.00152 -0.00152 0.93550 A13 1.03953 -0.00007 0.00000 -0.00123 -0.00124 1.03829 A14 1.03953 -0.00007 0.00000 -0.00123 -0.00124 1.03829 A15 0.95821 -0.00005 0.00000 -0.00097 -0.00097 0.95723 A16 2.07515 -0.00003 0.00000 0.00129 0.00130 2.07645 A17 2.07486 0.00005 0.00000 -0.00021 -0.00021 2.07464 A18 1.45934 0.00011 0.00000 0.00307 0.00307 1.46240 A19 2.21996 0.00008 0.00000 0.00330 0.00330 2.22326 A20 1.98617 0.00001 0.00000 0.00005 0.00004 1.98620 A21 2.29324 -0.00012 0.00000 -0.00395 -0.00395 2.28929 A22 1.52589 -0.00010 0.00000 -0.00468 -0.00469 1.52120 A23 1.49624 -0.00008 0.00000 -0.00249 -0.00249 1.49375 A24 1.43593 -0.00004 0.00000 -0.00094 -0.00094 1.43499 A25 2.14175 -0.00004 0.00000 -0.00078 -0.00079 2.14097 A26 0.85178 -0.00002 0.00000 0.00033 0.00033 0.85211 A27 0.86020 -0.00001 0.00000 -0.00026 -0.00026 0.85994 A28 0.76045 0.00001 0.00000 0.00085 0.00085 0.76130 A29 2.07485 0.00005 0.00000 -0.00021 -0.00021 2.07464 A30 2.07515 -0.00003 0.00000 0.00130 0.00131 2.07646 A31 1.45934 0.00011 0.00000 0.00307 0.00307 1.46241 A32 2.21991 0.00008 0.00000 0.00332 0.00333 2.22324 A33 1.98617 0.00001 0.00000 0.00005 0.00004 1.98620 A34 2.14179 -0.00004 0.00000 -0.00081 -0.00081 2.14097 A35 1.43600 -0.00005 0.00000 -0.00098 -0.00098 1.43502 A36 2.29326 -0.00012 0.00000 -0.00395 -0.00396 2.28930 A37 1.49629 -0.00008 0.00000 -0.00251 -0.00250 1.49379 A38 1.52588 -0.00010 0.00000 -0.00469 -0.00469 1.52118 A39 0.86019 -0.00001 0.00000 -0.00025 -0.00025 0.85994 A40 0.85178 -0.00002 0.00000 0.00034 0.00034 0.85211 A41 0.76044 0.00001 0.00000 0.00086 0.00086 0.76130 A42 0.93729 -0.00009 0.00000 -0.00167 -0.00167 0.93561 A43 1.04018 -0.00008 0.00000 -0.00165 -0.00165 1.03853 A44 1.90571 0.00005 0.00000 0.00210 0.00210 1.90781 A45 1.68260 -0.00012 0.00000 -0.00321 -0.00321 1.67938 A46 1.04018 -0.00008 0.00000 -0.00165 -0.00166 1.03853 A47 0.95918 -0.00007 0.00000 -0.00163 -0.00164 0.95754 A48 1.51082 0.00006 0.00000 0.00233 0.00233 1.51315 A49 1.86988 -0.00010 0.00000 -0.00340 -0.00340 1.86647 A50 1.90567 0.00005 0.00000 0.00211 0.00212 1.90778 A51 1.68260 -0.00012 0.00000 -0.00321 -0.00321 1.67939 A52 1.51078 0.00006 0.00000 0.00234 0.00234 1.51312 A53 1.86986 -0.00010 0.00000 -0.00339 -0.00339 1.86647 A54 2.06129 0.00006 0.00000 0.00090 0.00090 2.06219 A55 2.06128 0.00006 0.00000 0.00091 0.00091 2.06219 A56 2.10598 -0.00014 0.00000 -0.00268 -0.00269 2.10329 A57 0.85162 -0.00002 0.00000 0.00038 0.00038 0.85200 A58 0.86030 -0.00002 0.00000 -0.00034 -0.00035 0.85995 A59 1.45902 0.00012 0.00000 0.00320 0.00320 1.46222 A60 2.29262 -0.00011 0.00000 -0.00383 -0.00384 2.28878 A61 0.76048 0.00001 0.00000 0.00079 0.00079 0.76126 A62 2.21940 0.00009 0.00000 0.00350 0.00350 2.22290 A63 1.52552 -0.00010 0.00000 -0.00464 -0.00465 1.52087 A64 1.43708 -0.00006 0.00000 -0.00156 -0.00156 1.43552 A65 1.49554 -0.00007 0.00000 -0.00230 -0.00230 1.49324 A66 2.14303 -0.00005 0.00000 -0.00151 -0.00152 2.14151 A67 2.07521 -0.00003 0.00000 0.00128 0.00129 2.07650 A68 2.07459 0.00007 0.00000 0.00001 0.00001 2.07460 A69 1.98633 0.00000 0.00000 0.00002 0.00001 1.98634 A70 0.86029 -0.00002 0.00000 -0.00034 -0.00034 0.85995 A71 0.85162 -0.00002 0.00000 0.00038 0.00038 0.85200 A72 1.45903 0.00012 0.00000 0.00320 0.00320 1.46223 A73 2.29267 -0.00012 0.00000 -0.00386 -0.00386 2.28880 A74 0.76046 0.00001 0.00000 0.00080 0.00080 0.76126 A75 2.14304 -0.00006 0.00000 -0.00153 -0.00153 2.14152 A76 1.49561 -0.00007 0.00000 -0.00234 -0.00233 1.49328 A77 2.21937 0.00009 0.00000 0.00352 0.00352 2.22288 A78 1.43713 -0.00006 0.00000 -0.00159 -0.00159 1.43555 A79 1.52552 -0.00010 0.00000 -0.00467 -0.00467 1.52086 A80 2.07458 0.00007 0.00000 0.00002 0.00002 2.07460 A81 2.07521 -0.00003 0.00000 0.00129 0.00130 2.07651 A82 1.98633 0.00000 0.00000 0.00003 0.00002 1.98634 D1 0.32210 -0.00008 0.00000 -0.00304 -0.00304 0.31906 D2 2.87353 -0.00002 0.00000 -0.00098 -0.00098 2.87255 D3 -2.02157 -0.00001 0.00000 -0.00081 -0.00081 -2.02238 D4 -1.61108 0.00002 0.00000 -0.00008 -0.00008 -1.61116 D5 3.10797 -0.00012 0.00000 -0.00501 -0.00500 3.10297 D6 -0.62380 -0.00006 0.00000 -0.00294 -0.00294 -0.62673 D7 0.76430 -0.00005 0.00000 -0.00278 -0.00277 0.76152 D8 1.17478 -0.00002 0.00000 -0.00205 -0.00204 1.17274 D9 2.34338 -0.00007 0.00000 -0.00205 -0.00205 2.34134 D10 -1.38838 -0.00001 0.00000 0.00001 0.00001 -1.38836 D11 -0.00029 0.00000 0.00000 0.00018 0.00018 -0.00011 D12 0.41020 0.00003 0.00000 0.00091 0.00091 0.41111 D13 1.98706 -0.00004 0.00000 -0.00157 -0.00157 1.98549 D14 -1.74470 0.00002 0.00000 0.00049 0.00049 -1.74421 D15 -0.35661 0.00003 0.00000 0.00066 0.00066 -0.35596 D16 0.05388 0.00006 0.00000 0.00139 0.00138 0.05526 D17 -2.87354 0.00002 0.00000 0.00096 0.00096 -2.87259 D18 -0.32213 0.00008 0.00000 0.00304 0.00304 -0.31910 D19 2.02157 0.00001 0.00000 0.00081 0.00081 2.02237 D20 1.61099 -0.00002 0.00000 0.00010 0.00010 1.61110 D21 0.62378 0.00006 0.00000 0.00292 0.00292 0.62670 D22 -3.10800 0.00012 0.00000 0.00501 0.00500 -3.10300 D23 -0.76430 0.00005 0.00000 0.00278 0.00277 -0.76153 D24 -1.17487 0.00002 0.00000 0.00207 0.00206 -1.17281 D25 1.38833 0.00001 0.00000 -0.00002 -0.00002 1.38830 D26 -2.34345 0.00007 0.00000 0.00206 0.00206 -2.34139 D27 0.00025 0.00000 0.00000 -0.00017 -0.00017 0.00008 D28 -0.41032 -0.00003 0.00000 -0.00087 -0.00088 -0.41120 D29 1.74463 -0.00002 0.00000 -0.00050 -0.00049 1.74414 D30 -1.98715 0.00004 0.00000 0.00159 0.00159 -1.98556 D31 0.35655 -0.00003 0.00000 -0.00064 -0.00064 0.35591 D32 -0.05402 -0.00006 0.00000 -0.00135 -0.00135 -0.05536 D33 1.43528 -0.00002 0.00000 -0.00082 -0.00082 1.43447 D34 2.46273 0.00002 0.00000 0.00029 0.00029 2.46301 D35 -2.14280 -0.00003 0.00000 -0.00020 -0.00019 -2.14300 D36 1.98829 -0.00005 0.00000 -0.00343 -0.00343 1.98486 D37 -2.70558 0.00001 0.00000 -0.00029 -0.00030 -2.70587 D38 -1.67813 0.00005 0.00000 0.00081 0.00081 -1.67732 D39 -0.00048 0.00000 0.00000 0.00033 0.00033 -0.00015 D40 -2.15257 -0.00002 0.00000 -0.00291 -0.00291 -2.15548 D41 -3.09968 -0.00001 0.00000 0.00008 0.00008 -3.09959 D42 -2.07223 0.00003 0.00000 0.00119 0.00119 -2.07105 D43 -0.39458 -0.00002 0.00000 0.00070 0.00070 -0.39387 D44 -2.54667 -0.00004 0.00000 -0.00253 -0.00253 -2.54920 D45 2.72485 -0.00001 0.00000 -0.00009 -0.00009 2.72476 D46 -2.53089 0.00002 0.00000 0.00102 0.00102 -2.52987 D47 -0.85324 -0.00002 0.00000 0.00053 0.00053 -0.85270 D48 -3.00533 -0.00005 0.00000 -0.00270 -0.00270 -3.00803 D49 -2.46274 -0.00002 0.00000 -0.00030 -0.00030 -2.46304 D50 -1.43531 0.00002 0.00000 0.00081 0.00081 -1.43449 D51 2.14288 0.00003 0.00000 0.00017 0.00017 2.14304 D52 -1.98819 0.00005 0.00000 0.00340 0.00340 -1.98479 D53 1.67812 -0.00005 0.00000 -0.00082 -0.00082 1.67731 D54 2.70555 -0.00001 0.00000 0.00030 0.00030 2.70585 D55 0.00055 0.00000 0.00000 -0.00035 -0.00035 0.00020 D56 2.15267 0.00002 0.00000 0.00289 0.00288 2.15555 D57 2.07215 -0.00003 0.00000 -0.00117 -0.00117 2.07098 D58 3.09958 0.00001 0.00000 -0.00006 -0.00006 3.09952 D59 0.39458 0.00002 0.00000 -0.00070 -0.00070 0.39387 D60 2.54670 0.00004 0.00000 0.00253 0.00253 2.54922 D61 2.53080 -0.00002 0.00000 -0.00100 -0.00100 2.52980 D62 -2.72496 0.00002 0.00000 0.00011 0.00011 -2.72484 D63 0.85323 0.00002 0.00000 -0.00053 -0.00053 0.85270 D64 3.00535 0.00005 0.00000 0.00270 0.00270 3.00805 D65 -0.39397 -0.00002 0.00000 0.00031 0.00031 -0.39367 D66 -0.85258 -0.00002 0.00000 0.00006 0.00006 -0.85252 D67 -2.14184 -0.00003 0.00000 -0.00055 -0.00055 -2.14238 D68 0.00055 0.00000 0.00000 -0.00035 -0.00035 0.00020 D69 -2.54658 -0.00004 0.00000 -0.00276 -0.00275 -2.54933 D70 -3.00518 -0.00005 0.00000 -0.00300 -0.00300 -3.00818 D71 1.98875 -0.00005 0.00000 -0.00362 -0.00361 1.98514 D72 -2.15205 -0.00002 0.00000 -0.00341 -0.00341 -2.15546 D73 -3.09941 -0.00001 0.00000 -0.00022 -0.00022 -3.09963 D74 2.72517 -0.00002 0.00000 -0.00046 -0.00046 2.72471 D75 1.43592 -0.00002 0.00000 -0.00108 -0.00108 1.43484 D76 -2.70488 0.00001 0.00000 -0.00087 -0.00088 -2.70576 D77 -2.07202 0.00003 0.00000 0.00095 0.00095 -2.07107 D78 -2.53063 0.00002 0.00000 0.00071 0.00070 -2.52992 D79 2.46330 0.00002 0.00000 0.00009 0.00009 2.46340 D80 -1.67750 0.00004 0.00000 0.00030 0.00029 -1.67720 D81 2.02716 0.00005 0.00000 0.00192 0.00192 2.02908 D82 0.90404 -0.00003 0.00000 -0.00110 -0.00110 0.90294 D83 0.39397 0.00002 0.00000 -0.00030 -0.00031 0.39367 D84 0.85257 0.00003 0.00000 -0.00006 -0.00006 0.85251 D85 2.14191 0.00003 0.00000 0.00052 0.00052 2.14243 D86 -0.00048 0.00000 0.00000 0.00033 0.00033 -0.00015 D87 2.54659 0.00004 0.00000 0.00277 0.00277 2.54936 D88 3.00519 0.00005 0.00000 0.00301 0.00301 3.00820 D89 -1.98866 0.00005 0.00000 0.00360 0.00359 -1.98507 D90 2.15214 0.00002 0.00000 0.00340 0.00340 2.15554 D91 2.07193 -0.00003 0.00000 -0.00093 -0.00093 2.07100 D92 2.53053 -0.00002 0.00000 -0.00069 -0.00068 2.52985 D93 -2.46332 -0.00002 0.00000 -0.00010 -0.00010 -2.46342 D94 1.67748 -0.00004 0.00000 -0.00030 -0.00029 1.67718 D95 3.09930 0.00001 0.00000 0.00025 0.00026 3.09955 D96 -2.72529 0.00002 0.00000 0.00050 0.00050 -2.72479 D97 -1.43595 0.00002 0.00000 0.00108 0.00108 -1.43487 D98 2.70484 -0.00001 0.00000 0.00089 0.00089 2.70573 D99 -2.02723 -0.00005 0.00000 -0.00191 -0.00191 -2.02914 D100 -0.90397 0.00003 0.00000 0.00108 0.00108 -0.90289 D101 0.00025 0.00000 0.00000 -0.00017 -0.00017 0.00008 D102 0.41080 0.00003 0.00000 0.00055 0.00055 0.41136 D103 2.34299 -0.00007 0.00000 -0.00218 -0.00218 2.34081 D104 -1.38880 -0.00001 0.00000 0.00022 0.00022 -1.38858 D105 -0.35603 0.00003 0.00000 0.00023 0.00022 -0.35580 D106 0.05453 0.00006 0.00000 0.00095 0.00095 0.05547 D107 1.98671 -0.00004 0.00000 -0.00178 -0.00178 1.98493 D108 -1.74508 0.00002 0.00000 0.00062 0.00061 -1.74447 D109 -2.02045 -0.00001 0.00000 -0.00096 -0.00096 -2.02141 D110 -1.60989 0.00002 0.00000 -0.00024 -0.00024 -1.61013 D111 0.32229 -0.00008 0.00000 -0.00297 -0.00297 0.31932 D112 2.87369 -0.00001 0.00000 -0.00057 -0.00057 2.87311 D113 0.76558 -0.00006 0.00000 -0.00351 -0.00351 0.76207 D114 1.17613 -0.00003 0.00000 -0.00279 -0.00279 1.17334 D115 3.10831 -0.00013 0.00000 -0.00552 -0.00551 3.10280 D116 -0.62348 -0.00006 0.00000 -0.00313 -0.00312 -0.62660 D117 -0.00029 0.00000 0.00000 0.00018 0.00018 -0.00011 D118 -0.41092 -0.00003 0.00000 -0.00052 -0.00053 -0.41144 D119 1.38873 0.00001 0.00000 -0.00021 -0.00021 1.38852 D120 -2.34309 0.00007 0.00000 0.00222 0.00222 -2.34087 D121 0.35597 -0.00003 0.00000 -0.00021 -0.00021 0.35576 D122 -0.05466 -0.00006 0.00000 -0.00092 -0.00092 -0.05558 D123 1.74499 -0.00002 0.00000 -0.00061 -0.00060 1.74439 D124 -1.98683 0.00004 0.00000 0.00183 0.00182 -1.98500 D125 2.02044 0.00001 0.00000 0.00096 0.00096 2.02140 D126 1.60981 -0.00002 0.00000 0.00025 0.00025 1.61006 D127 -2.87372 0.00001 0.00000 0.00057 0.00057 -2.87316 D128 -0.32235 0.00008 0.00000 0.00300 0.00300 -0.31936 D129 -0.76558 0.00006 0.00000 0.00351 0.00351 -0.76207 D130 -1.17621 0.00003 0.00000 0.00281 0.00280 -1.17341 D131 0.62344 0.00006 0.00000 0.00312 0.00312 0.62655 D132 -3.10838 0.00013 0.00000 0.00555 0.00554 -3.10283 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008939 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy=-1.283690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405774 0.000122 0.307777 2 1 0 -1.774729 0.000167 1.318416 3 6 0 -0.981117 -1.206271 -0.235193 4 1 0 -1.296424 -2.125455 0.226788 5 1 0 -0.849544 -1.278541 -1.298876 6 6 0 -0.980913 1.206425 -0.235227 7 1 0 -0.849296 1.278626 -1.298908 8 1 0 -1.296082 2.125680 0.226705 9 6 0 1.405705 -0.000112 -0.307769 10 1 0 1.773724 -0.000129 -1.318752 11 6 0 0.981169 -1.206430 0.235399 12 1 0 1.295936 -2.125673 -0.226827 13 1 0 0.850053 -1.278616 1.299130 14 6 0 0.981364 1.206259 0.235429 15 1 0 0.850222 1.278424 1.299158 16 1 0 1.296300 2.125467 -0.226750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075880 0.000000 3 C 1.389437 2.121088 0.000000 4 H 2.129928 2.436944 1.075985 0.000000 5 H 2.127370 3.056350 1.074224 1.801282 0.000000 6 C 1.389434 2.121086 2.412696 3.378524 2.706227 7 H 2.127365 3.056349 2.706212 3.757052 2.557167 8 H 2.129931 2.436954 3.378528 4.251135 3.757062 9 C 2.878074 3.572063 2.675258 3.479129 2.775396 10 H 3.571387 4.421105 3.196565 4.041227 2.918264 11 C 2.675538 3.197464 2.017926 2.456036 2.389709 12 H 3.479086 4.041776 2.455675 2.631748 2.543620 13 H 2.776096 2.919784 2.390097 2.544488 3.104556 14 C 2.675524 3.197431 3.145333 4.035927 3.446817 15 H 2.776042 2.919705 3.446991 4.164668 4.022071 16 H 3.479083 4.041739 4.035738 4.999825 4.164297 6 7 8 9 10 6 C 0.000000 7 H 1.074223 0.000000 8 H 1.075984 1.801281 0.000000 9 C 2.675245 2.775348 3.479125 0.000000 10 H 3.196533 2.918191 4.041189 1.075884 0.000000 11 C 3.145333 3.446767 4.035952 1.389412 2.121012 12 H 4.035714 4.164208 4.999825 2.129932 2.436907 13 H 3.447044 4.022074 4.164760 2.127310 3.056306 14 C 2.017931 2.389716 2.456048 1.389409 2.121010 15 H 2.390099 3.104563 2.544527 2.127305 3.056306 16 H 2.455689 2.543667 2.631742 2.129934 2.436916 11 12 13 14 15 11 C 0.000000 12 H 1.075983 0.000000 13 H 1.074210 1.801350 0.000000 14 C 2.412688 3.378521 2.706161 0.000000 15 H 2.706146 3.757015 2.557040 1.074209 0.000000 16 H 3.378524 4.251139 3.757024 1.075982 1.801350 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 1.412225 -0.000002 0.276915 2 1 0 1.803186 -0.000015 1.279246 3 6 0 0.975696 1.206354 -0.256641 4 1 0 1.300948 2.125565 0.198337 5 1 0 0.820895 1.278611 -1.317194 6 6 0 0.975699 -1.206343 -0.256673 7 1 0 0.820866 -1.278556 -1.317223 8 1 0 1.300971 -2.125570 0.198257 9 6 0 -1.412038 -0.000012 -0.277022 10 1 0 -1.802070 -0.000027 -1.279719 11 6 0 -0.975834 1.206343 0.256736 12 1 0 -1.300709 2.125559 -0.198498 13 1 0 -0.821501 1.278542 1.317347 14 6 0 -0.975820 -1.206345 0.256767 15 1 0 -0.821449 -1.278498 1.317375 16 1 0 -1.300705 -2.125581 -0.198417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903401 4.0395469 2.4734111 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 231.8155287772 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) = -231.619320363 A.U. after 9 cycles Convg = 0.4726D-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 0.000169738 -0.000000131 0.000126231 2 1 -0.000128695 0.000000116 -0.000048453 3 6 -0.000192785 0.000082726 -0.000149916 4 1 0.000071280 -0.000040257 0.000026544 5 1 -0.000095022 0.000005796 -0.000042359 6 6 -0.000194768 -0.000083319 -0.000150576 7 1 -0.000095158 -0.000005100 -0.000042681 8 1 0.000072043 0.000040201 0.000027468 9 6 -0.000145148 -0.000000222 -0.000148626 10 1 0.000151192 0.000000090 0.000053834 11 6 0.000167215 0.000081689 0.000136700 12 1 -0.000054564 -0.000037788 -0.000013364 13 1 0.000080289 -0.000004906 0.000050945 14 6 0.000168973 -0.000082266 0.000137421 15 1 0.000080875 0.000005443 0.000051162 16 1 -0.000055464 0.000037928 -0.000014329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194768 RMS 0.000095570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052890 RMS 0.000014875 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 --- -0.02283 0.00885 0.01729 0.01893 0.01962 Eigenvalues --- 0.02071 0.02396 0.03251 0.03705 0.03945 Eigenvalues --- 0.04007 0.04157 0.04195 0.04496 0.04953 Eigenvalues --- 0.04954 0.05174 0.05278 0.05790 0.05984 Eigenvalues --- 0.06113 0.06820 0.06849 0.09642 0.10048 Eigenvalues --- 0.10322 0.10549 0.11408 0.24763 0.24942 Eigenvalues --- 0.24998 0.25912 0.26965 0.27541 0.27749 Eigenvalues --- 0.28219 0.31672 0.32324 0.32432 0.33062 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R25 R12 1 -0.31423 0.31397 -0.23635 0.23602 -0.23540 R22 R16 R24 R13 R21 1 0.23509 -0.16361 0.16330 -0.16080 0.16045 RFO step: Lambda0=6.851014547D-12 Lambda=-2.49444078D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037480 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R2 2.62565 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R3 2.62565 -0.00002 0.00000 -0.00020 -0.00020 2.62545 R4 5.05603 0.00001 0.00000 0.00244 0.00244 5.05848 R5 5.24606 0.00002 0.00000 0.00171 0.00171 5.24777 R6 5.05601 0.00001 0.00000 0.00245 0.00245 5.05845 R7 5.24596 0.00002 0.00000 0.00172 0.00172 5.24768 R8 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R9 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R10 5.05551 0.00001 0.00000 0.00256 0.00256 5.05807 R11 3.81333 0.00004 0.00000 0.00386 0.00386 3.81718 R12 4.64055 0.00001 0.00000 0.00214 0.00214 4.64270 R13 4.51663 0.00005 0.00000 0.00296 0.00296 4.51959 R14 4.64124 0.00001 0.00000 0.00204 0.00204 4.64327 R15 5.24474 0.00002 0.00000 0.00202 0.00202 5.24676 R16 4.51590 0.00005 0.00000 0.00313 0.00313 4.51903 R17 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R18 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R19 5.05548 0.00001 0.00000 0.00256 0.00256 5.05804 R20 3.81334 0.00004 0.00000 0.00385 0.00385 3.81719 R21 4.51663 0.00005 0.00000 0.00296 0.00296 4.51959 R22 4.64058 0.00001 0.00000 0.00213 0.00213 4.64271 R23 5.24465 0.00002 0.00000 0.00202 0.00202 5.24667 R24 4.51591 0.00005 0.00000 0.00313 0.00313 4.51903 R25 4.64126 0.00001 0.00000 0.00203 0.00203 4.64329 R26 2.03313 0.00000 0.00000 0.00000 0.00000 2.03312 R27 2.62561 -0.00002 0.00000 -0.00019 -0.00019 2.62542 R28 2.62560 -0.00002 0.00000 -0.00019 -0.00019 2.62541 R29 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R30 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R31 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R32 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 A1 2.06228 0.00001 0.00000 0.00023 0.00023 2.06251 A2 2.06228 0.00001 0.00000 0.00023 0.00023 2.06251 A3 1.90856 0.00001 0.00000 0.00035 0.00035 1.90890 A4 1.51400 0.00001 0.00000 0.00049 0.00049 1.51449 A5 1.90853 0.00001 0.00000 0.00035 0.00035 1.90888 A6 1.51397 0.00001 0.00000 0.00050 0.00050 1.51447 A7 2.10324 -0.00001 0.00000 -0.00003 -0.00003 2.10322 A8 1.67917 0.00000 0.00000 0.00005 0.00005 1.67922 A9 1.86606 0.00000 0.00000 0.00009 0.00009 1.86615 A10 1.67916 0.00000 0.00000 0.00005 0.00005 1.67921 A11 1.86607 0.00000 0.00000 0.00008 0.00008 1.86615 A12 0.93550 -0.00001 0.00000 -0.00056 -0.00056 0.93494 A13 1.03829 -0.00001 0.00000 -0.00057 -0.00057 1.03772 A14 1.03829 -0.00001 0.00000 -0.00057 -0.00057 1.03772 A15 0.95723 -0.00001 0.00000 -0.00051 -0.00051 0.95672 A16 2.07645 0.00000 0.00000 0.00044 0.00044 2.07689 A17 2.07464 0.00000 0.00000 0.00016 0.00016 2.07480 A18 1.46240 0.00000 0.00000 -0.00004 -0.00004 1.46236 A19 2.22326 0.00000 0.00000 -0.00052 -0.00052 2.22274 A20 1.98620 0.00001 0.00000 0.00021 0.00021 1.98641 A21 2.28929 -0.00003 0.00000 -0.00117 -0.00117 2.28811 A22 1.52120 -0.00002 0.00000 -0.00086 -0.00086 1.52034 A23 1.49375 -0.00001 0.00000 -0.00053 -0.00053 1.49322 A24 1.43499 0.00001 0.00000 0.00002 0.00002 1.43501 A25 2.14097 0.00001 0.00000 -0.00047 -0.00047 2.14050 A26 0.85211 0.00000 0.00000 -0.00038 -0.00038 0.85173 A27 0.85994 -0.00001 0.00000 -0.00051 -0.00051 0.85943 A28 0.76130 0.00000 0.00000 -0.00038 -0.00038 0.76092 A29 2.07464 0.00000 0.00000 0.00016 0.00016 2.07480 A30 2.07646 0.00000 0.00000 0.00044 0.00044 2.07690 A31 1.46241 0.00000 0.00000 -0.00004 -0.00004 1.46237 A32 2.22324 0.00000 0.00000 -0.00051 -0.00051 2.22273 A33 1.98620 0.00001 0.00000 0.00021 0.00021 1.98642 A34 2.14097 0.00001 0.00000 -0.00047 -0.00047 2.14050 A35 1.43502 0.00001 0.00000 0.00001 0.00001 1.43504 A36 2.28930 -0.00003 0.00000 -0.00118 -0.00118 2.28812 A37 1.49379 -0.00002 0.00000 -0.00054 -0.00054 1.49325 A38 1.52118 -0.00002 0.00000 -0.00086 -0.00086 1.52032 A39 0.85994 -0.00001 0.00000 -0.00051 -0.00051 0.85943 A40 0.85211 0.00000 0.00000 -0.00038 -0.00038 0.85174 A41 0.76130 0.00000 0.00000 -0.00038 -0.00038 0.76092 A42 0.93561 -0.00001 0.00000 -0.00060 -0.00060 0.93501 A43 1.03853 -0.00002 0.00000 -0.00065 -0.00065 1.03788 A44 1.90781 0.00002 0.00000 0.00041 0.00041 1.90822 A45 1.67938 -0.00001 0.00000 0.00000 0.00000 1.67938 A46 1.03853 -0.00002 0.00000 -0.00065 -0.00065 1.03788 A47 0.95754 -0.00002 0.00000 -0.00062 -0.00062 0.95692 A48 1.51315 0.00002 0.00000 0.00058 0.00058 1.51373 A49 1.86647 -0.00001 0.00000 -0.00003 -0.00003 1.86644 A50 1.90778 0.00002 0.00000 0.00041 0.00041 1.90820 A51 1.67939 -0.00001 0.00000 0.00000 0.00000 1.67939 A52 1.51312 0.00002 0.00000 0.00058 0.00058 1.51370 A53 1.86647 -0.00001 0.00000 -0.00003 -0.00003 1.86644 A54 2.06219 0.00001 0.00000 0.00021 0.00021 2.06240 A55 2.06219 0.00001 0.00000 0.00021 0.00021 2.06240 A56 2.10329 -0.00001 0.00000 0.00000 0.00000 2.10329 A57 0.85200 0.00000 0.00000 -0.00035 -0.00035 0.85165 A58 0.85995 -0.00001 0.00000 -0.00052 -0.00052 0.85944 A59 1.46222 0.00000 0.00000 0.00000 0.00000 1.46222 A60 2.28878 -0.00002 0.00000 -0.00109 -0.00109 2.28769 A61 0.76126 0.00000 0.00000 -0.00039 -0.00039 0.76088 A62 2.22290 0.00000 0.00000 -0.00045 -0.00045 2.22245 A63 1.52087 -0.00002 0.00000 -0.00081 -0.00081 1.52006 A64 1.43552 0.00001 0.00000 -0.00009 -0.00009 1.43543 A65 1.49324 -0.00001 0.00000 -0.00045 -0.00045 1.49279 A66 2.14151 0.00000 0.00000 -0.00060 -0.00060 2.14092 A67 2.07650 0.00000 0.00000 0.00041 0.00041 2.07691 A68 2.07460 0.00000 0.00000 0.00017 0.00017 2.07477 A69 1.98634 0.00000 0.00000 0.00021 0.00021 1.98656 A70 0.85995 -0.00001 0.00000 -0.00051 -0.00051 0.85944 A71 0.85200 0.00000 0.00000 -0.00035 -0.00035 0.85165 A72 1.46223 0.00000 0.00000 0.00000 0.00000 1.46223 A73 2.28880 -0.00002 0.00000 -0.00110 -0.00110 2.28770 A74 0.76126 0.00000 0.00000 -0.00038 -0.00038 0.76088 A75 2.14152 0.00000 0.00000 -0.00060 -0.00060 2.14092 A76 1.49328 -0.00001 0.00000 -0.00046 -0.00046 1.49282 A77 2.22288 0.00000 0.00000 -0.00044 -0.00044 2.22244 A78 1.43555 0.00001 0.00000 -0.00009 -0.00009 1.43545 A79 1.52086 -0.00002 0.00000 -0.00081 -0.00081 1.52004 A80 2.07460 0.00000 0.00000 0.00017 0.00017 2.07477 A81 2.07651 0.00000 0.00000 0.00041 0.00041 2.07692 A82 1.98634 0.00000 0.00000 0.00021 0.00021 1.98656 D1 0.31906 -0.00004 0.00000 -0.00178 -0.00178 0.31729 D2 2.87255 -0.00003 0.00000 -0.00023 -0.00023 2.87232 D3 -2.02238 -0.00002 0.00000 -0.00050 -0.00050 -2.02288 D4 -1.61116 -0.00001 0.00000 -0.00044 -0.00044 -1.61161 D5 3.10297 -0.00001 0.00000 -0.00036 -0.00036 3.10260 D6 -0.62673 0.00001 0.00000 0.00118 0.00118 -0.62555 D7 0.76152 0.00002 0.00000 0.00091 0.00091 0.76244 D8 1.17274 0.00002 0.00000 0.00097 0.00097 1.17371 D9 2.34134 -0.00003 0.00000 -0.00124 -0.00124 2.34010 D10 -1.38836 -0.00001 0.00000 0.00031 0.00031 -1.38806 D11 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D12 0.41111 0.00001 0.00000 0.00010 0.00009 0.41120 D13 1.98549 -0.00003 0.00000 -0.00105 -0.00105 1.98443 D14 -1.74421 -0.00001 0.00000 0.00049 0.00049 -1.74372 D15 -0.35596 0.00000 0.00000 0.00022 0.00022 -0.35573 D16 0.05526 0.00001 0.00000 0.00028 0.00028 0.05554 D17 -2.87259 0.00003 0.00000 0.00023 0.00023 -2.87235 D18 -0.31910 0.00004 0.00000 0.00178 0.00178 -0.31731 D19 2.02237 0.00002 0.00000 0.00050 0.00050 2.02287 D20 1.61110 0.00001 0.00000 0.00045 0.00045 1.61155 D21 0.62670 -0.00001 0.00000 -0.00118 -0.00118 0.62552 D22 -3.10300 0.00001 0.00000 0.00037 0.00037 -3.10263 D23 -0.76153 -0.00002 0.00000 -0.00091 -0.00091 -0.76244 D24 -1.17281 -0.00002 0.00000 -0.00096 -0.00096 -1.17377 D25 1.38830 0.00001 0.00000 -0.00030 -0.00030 1.38800 D26 -2.34139 0.00003 0.00000 0.00125 0.00125 -2.34014 D27 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D28 -0.41120 -0.00001 0.00000 -0.00008 -0.00008 -0.41128 D29 1.74414 0.00001 0.00000 -0.00048 -0.00048 1.74365 D30 -1.98556 0.00003 0.00000 0.00106 0.00106 -1.98449 D31 0.35591 0.00000 0.00000 -0.00022 -0.00022 0.35570 D32 -0.05536 -0.00001 0.00000 -0.00027 -0.00027 -0.05563 D33 1.43447 -0.00001 0.00000 0.00002 0.00002 1.43449 D34 2.46301 0.00000 0.00000 -0.00009 -0.00009 2.46292 D35 -2.14300 -0.00001 0.00000 -0.00034 -0.00034 -2.14334 D36 1.98486 -0.00001 0.00000 -0.00043 -0.00043 1.98443 D37 -2.70587 0.00001 0.00000 0.00043 0.00043 -2.70544 D38 -1.67732 0.00001 0.00000 0.00031 0.00031 -1.67701 D39 -0.00015 0.00000 0.00000 0.00007 0.00007 -0.00009 D40 -2.15548 0.00000 0.00000 -0.00002 -0.00002 -2.15550 D41 -3.09959 0.00000 0.00000 0.00010 0.00010 -3.09949 D42 -2.07105 0.00000 0.00000 -0.00002 -0.00002 -2.07106 D43 -0.39387 -0.00001 0.00000 -0.00026 -0.00026 -0.39414 D44 -2.54920 -0.00001 0.00000 -0.00035 -0.00035 -2.54955 D45 2.72476 0.00000 0.00000 0.00010 0.00010 2.72487 D46 -2.52987 0.00000 0.00000 -0.00001 -0.00001 -2.52989 D47 -0.85270 -0.00001 0.00000 -0.00026 -0.00026 -0.85296 D48 -3.00803 -0.00001 0.00000 -0.00035 -0.00035 -3.00837 D49 -2.46304 0.00000 0.00000 0.00010 0.00010 -2.46294 D50 -1.43449 0.00001 0.00000 -0.00002 -0.00002 -1.43451 D51 2.14304 0.00001 0.00000 0.00034 0.00034 2.14338 D52 -1.98479 0.00001 0.00000 0.00042 0.00042 -1.98437 D53 1.67731 -0.00001 0.00000 -0.00031 -0.00031 1.67699 D54 2.70585 -0.00001 0.00000 -0.00043 -0.00043 2.70542 D55 0.00020 0.00000 0.00000 -0.00007 -0.00007 0.00013 D56 2.15555 0.00000 0.00000 0.00001 0.00001 2.15557 D57 2.07098 0.00000 0.00000 0.00002 0.00002 2.07100 D58 3.09952 0.00000 0.00000 -0.00009 -0.00009 3.09943 D59 0.39387 0.00001 0.00000 0.00026 0.00026 0.39414 D60 2.54922 0.00001 0.00000 0.00035 0.00035 2.54957 D61 2.52980 0.00000 0.00000 0.00002 0.00002 2.52982 D62 -2.72484 0.00000 0.00000 -0.00010 -0.00010 -2.72494 D63 0.85270 0.00001 0.00000 0.00026 0.00026 0.85296 D64 3.00805 0.00001 0.00000 0.00034 0.00034 3.00839 D65 -0.39367 -0.00001 0.00000 -0.00034 -0.00034 -0.39401 D66 -0.85252 -0.00001 0.00000 -0.00035 -0.00035 -0.85286 D67 -2.14238 -0.00001 0.00000 -0.00045 -0.00045 -2.14283 D68 0.00020 0.00000 0.00000 -0.00007 -0.00007 0.00013 D69 -2.54933 -0.00001 0.00000 -0.00039 -0.00039 -2.54972 D70 -3.00818 -0.00001 0.00000 -0.00039 -0.00039 -3.00857 D71 1.98514 -0.00001 0.00000 -0.00050 -0.00050 1.98464 D72 -2.15546 0.00000 0.00000 -0.00012 -0.00012 -2.15558 D73 -3.09963 0.00000 0.00000 0.00006 0.00006 -3.09957 D74 2.72471 0.00000 0.00000 0.00006 0.00006 2.72477 D75 1.43484 -0.00001 0.00000 -0.00005 -0.00005 1.43479 D76 -2.70576 0.00001 0.00000 0.00033 0.00033 -2.70543 D77 -2.07107 0.00000 0.00000 -0.00004 -0.00004 -2.07112 D78 -2.52992 0.00000 0.00000 -0.00004 -0.00004 -2.52997 D79 2.46340 0.00000 0.00000 -0.00015 -0.00015 2.46325 D80 -1.67720 0.00001 0.00000 0.00023 0.00023 -1.67697 D81 2.02908 0.00001 0.00000 0.00011 0.00011 2.02919 D82 0.90294 -0.00001 0.00000 0.00022 0.00022 0.90316 D83 0.39367 0.00001 0.00000 0.00034 0.00034 0.39401 D84 0.85251 0.00001 0.00000 0.00035 0.00035 0.85286 D85 2.14243 0.00001 0.00000 0.00045 0.00045 2.14288 D86 -0.00015 0.00000 0.00000 0.00007 0.00007 -0.00009 D87 2.54936 0.00001 0.00000 0.00039 0.00039 2.54974 D88 3.00820 0.00001 0.00000 0.00039 0.00039 3.00859 D89 -1.98507 0.00001 0.00000 0.00049 0.00049 -1.98458 D90 2.15554 0.00000 0.00000 0.00011 0.00011 2.15565 D91 2.07100 0.00000 0.00000 0.00005 0.00005 2.07106 D92 2.52985 0.00000 0.00000 0.00005 0.00005 2.52990 D93 -2.46342 0.00000 0.00000 0.00015 0.00015 -2.46326 D94 1.67718 -0.00001 0.00000 -0.00023 -0.00023 1.67696 D95 3.09955 0.00000 0.00000 -0.00005 -0.00005 3.09951 D96 -2.72479 0.00000 0.00000 -0.00005 -0.00005 -2.72484 D97 -1.43487 0.00001 0.00000 0.00005 0.00005 -1.43482 D98 2.70573 -0.00001 0.00000 -0.00033 -0.00033 2.70541 D99 -2.02914 -0.00001 0.00000 -0.00010 -0.00010 -2.02924 D100 -0.90289 0.00001 0.00000 -0.00023 -0.00022 -0.90311 D101 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D102 0.41136 0.00001 0.00000 0.00002 0.00002 0.41138 D103 2.34081 -0.00002 0.00000 -0.00119 -0.00119 2.33962 D104 -1.38858 -0.00001 0.00000 0.00033 0.00033 -1.38825 D105 -0.35580 0.00000 0.00000 0.00015 0.00015 -0.35565 D106 0.05547 0.00001 0.00000 0.00021 0.00021 0.05568 D107 1.98493 -0.00002 0.00000 -0.00101 -0.00101 1.98392 D108 -1.74447 -0.00001 0.00000 0.00051 0.00051 -1.74395 D109 -2.02141 -0.00002 0.00000 -0.00061 -0.00061 -2.02201 D110 -1.61013 -0.00001 0.00000 -0.00055 -0.00055 -1.61068 D111 0.31932 -0.00004 0.00000 -0.00177 -0.00177 0.31756 D112 2.87311 -0.00003 0.00000 -0.00024 -0.00024 2.87287 D113 0.76207 0.00001 0.00000 0.00074 0.00074 0.76281 D114 1.17334 0.00002 0.00000 0.00080 0.00080 1.17414 D115 3.10280 -0.00001 0.00000 -0.00042 -0.00042 3.10238 D116 -0.62660 0.00000 0.00000 0.00111 0.00111 -0.62549 D117 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D118 -0.41144 -0.00001 0.00000 -0.00001 -0.00001 -0.41146 D119 1.38852 0.00001 0.00000 -0.00032 -0.00032 1.38820 D120 -2.34087 0.00002 0.00000 0.00120 0.00120 -2.33967 D121 0.35576 0.00000 0.00000 -0.00014 -0.00014 0.35562 D122 -0.05558 -0.00001 0.00000 -0.00019 -0.00019 -0.05577 D123 1.74439 0.00001 0.00000 -0.00050 -0.00050 1.74388 D124 -1.98500 0.00002 0.00000 0.00102 0.00102 -1.98398 D125 2.02140 0.00002 0.00000 0.00061 0.00061 2.02201 D126 1.61006 0.00001 0.00000 0.00056 0.00056 1.61062 D127 -2.87316 0.00003 0.00000 0.00025 0.00025 -2.87291 D128 -0.31936 0.00004 0.00000 0.00177 0.00177 -0.31759 D129 -0.76207 -0.00001 0.00000 -0.00074 -0.00074 -0.76281 D130 -1.17341 -0.00002 0.00000 -0.00079 -0.00079 -1.17420 D131 0.62655 0.00000 0.00000 -0.00110 -0.00110 0.62545 D132 -3.10283 0.00001 0.00000 0.00042 0.00042 -3.10241 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002026 0.001800 NO RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.247293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406284 0.000120 0.307896 2 1 0 -1.775635 0.000164 1.318383 3 6 0 -0.982125 -1.206168 -0.235418 4 1 0 -1.296504 -2.125602 0.226708 5 1 0 -0.850373 -1.278265 -1.299096 6 6 0 -0.981919 1.206321 -0.235447 7 1 0 -0.850125 1.278355 -1.299124 8 1 0 -1.296157 2.125825 0.226635 9 6 0 1.406276 -0.000113 -0.307827 10 1 0 1.774796 -0.000131 -1.318625 11 6 0 0.982157 -1.206342 0.235604 12 1 0 1.296052 -2.125811 -0.226771 13 1 0 0.850751 -1.278401 1.299315 14 6 0 0.982351 1.206171 0.235631 15 1 0 0.850924 1.278215 1.299340 16 1 0 1.296411 2.125604 -0.226704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389328 2.121130 0.000000 4 H 2.130103 2.437253 1.075990 0.000000 5 H 2.127376 3.056417 1.074229 1.801414 0.000000 6 C 1.389326 2.121129 2.412489 3.378500 2.705886 7 H 2.127372 3.056417 2.705873 3.756906 2.556620 8 H 2.130106 2.437262 3.378503 4.251427 3.756914 9 C 2.879168 3.573389 2.676615 3.479720 2.776463 10 H 3.572792 4.422598 3.198199 4.042099 2.919849 11 C 2.676832 3.198981 2.019966 2.457115 2.391368 12 H 3.479666 4.042590 2.456809 2.631918 2.544672 13 H 2.777001 2.921129 2.391664 2.545377 3.105731 14 C 2.676818 3.198951 3.146495 4.036579 3.447707 15 H 2.776954 2.921059 3.447855 4.165087 4.022669 16 H 3.479661 4.042555 4.036397 5.000155 4.164736 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.075990 1.801414 0.000000 9 C 2.676601 2.776417 3.479713 0.000000 10 H 3.198168 2.919780 4.042063 1.075882 0.000000 11 C 3.146494 3.447661 4.036599 1.389311 2.121050 12 H 4.036377 4.164657 5.000154 2.130097 2.437183 13 H 3.447901 4.022669 4.165166 2.127330 3.056378 14 C 2.019968 2.391370 2.457121 1.389309 2.121048 15 H 2.391663 3.105734 2.545407 2.127327 3.056378 16 H 2.456816 2.544706 2.631905 2.130099 2.437189 11 12 13 14 15 11 C 0.000000 12 H 1.075986 0.000000 13 H 1.074216 1.801482 0.000000 14 C 2.412513 3.378510 2.705890 0.000000 15 H 2.705878 3.756933 2.556615 1.074216 0.000000 16 H 3.378513 4.251416 3.756940 1.075986 1.801482 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 1.412677 -0.000009 0.277340 2 1 0 1.803802 -0.000022 1.279601 3 6 0 0.976765 1.206245 -0.256668 4 1 0 1.300994 2.125705 0.198549 5 1 0 0.822027 1.278330 -1.317247 6 6 0 0.976754 -1.206244 -0.256696 7 1 0 0.821985 -1.278289 -1.317273 8 1 0 1.300990 -2.125722 0.198479 9 6 0 -1.412545 -0.000004 -0.277391 10 1 0 -1.802846 -0.000016 -1.279981 11 6 0 -0.976866 1.206260 0.256739 12 1 0 -1.300766 2.125704 -0.198737 13 1 0 -0.822485 1.278330 1.317358 14 6 0 -0.976864 -1.206253 0.256767 15 1 0 -0.822450 -1.278285 1.317383 16 1 0 -1.300779 -2.125711 -0.198667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904728 4.0346634 2.4718105 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 231.7671542794 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) = -231.619321986 A.U. after 8 cycles Convg = 0.2181D-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 0.000178574 -0.000000307 0.000078019 2 1 -0.000078896 0.000000078 -0.000034481 3 6 -0.000044394 0.000029075 -0.000071571 4 1 0.000032299 -0.000012096 0.000011881 5 1 -0.000055865 0.000009146 -0.000020427 6 6 -0.000045538 -0.000029331 -0.000072083 7 1 -0.000056289 -0.000008559 -0.000020790 8 1 0.000032751 0.000012048 0.000012598 9 6 -0.000168206 -0.000000354 -0.000109937 10 1 0.000101511 0.000000041 0.000042604 11 6 0.000022595 0.000034709 0.000062671 12 1 -0.000017463 -0.000012038 0.000001073 13 1 0.000046354 -0.000001559 0.000028335 14 6 0.000023520 -0.000034971 0.000063121 15 1 0.000047050 0.000001999 0.000028607 16 1 -0.000018003 0.000012118 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178574 RMS 0.000054443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025578 RMS 0.000007902 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 --- -0.02284 0.00801 0.01708 0.01832 0.01894 Eigenvalues --- 0.02051 0.02399 0.03255 0.03707 0.03895 Eigenvalues --- 0.04006 0.04158 0.04193 0.04469 0.04952 Eigenvalues --- 0.04953 0.05172 0.05294 0.05787 0.05982 Eigenvalues --- 0.06114 0.06819 0.06846 0.09642 0.10044 Eigenvalues --- 0.10316 0.10548 0.11411 0.24769 0.24947 Eigenvalues --- 0.25004 0.25911 0.26976 0.27553 0.27750 Eigenvalues --- 0.28228 0.31678 0.32330 0.32438 0.33068 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R20 R11 R14 R25 R12 1 0.31411 -0.31403 -0.23622 0.23614 -0.23528 R22 R16 R24 R13 R21 1 0.23521 -0.16349 0.16339 -0.16069 0.16053 RFO step: Lambda0=2.189878487D-12 Lambda=-5.63083095D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017381 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 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03308 R2 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62533 R3 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62533 R4 5.05848 -0.00002 0.00000 0.00055 0.00055 5.05903 R5 5.24777 0.00000 0.00000 0.00060 0.00060 5.24837 R6 5.05845 -0.00002 0.00000 0.00055 0.00055 5.05901 R7 5.24768 0.00000 0.00000 0.00062 0.00062 5.24830 R8 2.03333 0.00001 0.00000 0.00001 0.00001 2.03334 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 5.05807 -0.00001 0.00000 0.00065 0.00065 5.05872 R11 3.81718 0.00000 0.00000 0.00141 0.00141 3.81860 R12 4.64270 0.00000 0.00000 0.00070 0.00070 4.64340 R13 4.51959 0.00002 0.00000 0.00151 0.00151 4.52110 R14 4.64327 0.00000 0.00000 0.00059 0.00059 4.64386 R15 5.24676 0.00000 0.00000 0.00077 0.00077 5.24753 R16 4.51903 0.00003 0.00000 0.00160 0.00160 4.52064 R17 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R18 2.03333 0.00001 0.00000 0.00002 0.00002 2.03334 R19 5.05804 -0.00001 0.00000 0.00065 0.00065 5.05869 R20 3.81719 0.00001 0.00000 0.00141 0.00141 3.81859 R21 4.51959 0.00002 0.00000 0.00151 0.00151 4.52110 R22 4.64271 0.00000 0.00000 0.00069 0.00069 4.64340 R23 5.24667 0.00000 0.00000 0.00079 0.00079 5.24746 R24 4.51903 0.00003 0.00000 0.00160 0.00160 4.52064 R25 4.64329 0.00000 0.00000 0.00058 0.00058 4.64386 R26 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R28 2.62541 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R29 2.03332 0.00001 0.00000 0.00001 0.00002 2.03333 R30 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R31 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R32 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 A1 2.06251 0.00000 0.00000 0.00017 0.00017 2.06269 A2 2.06251 0.00000 0.00000 0.00017 0.00017 2.06269 A3 1.90890 0.00001 0.00000 0.00027 0.00027 1.90917 A4 1.51449 0.00001 0.00000 0.00032 0.00032 1.51481 A5 1.90888 0.00001 0.00000 0.00027 0.00027 1.90916 A6 1.51447 0.00001 0.00000 0.00032 0.00032 1.51479 A7 2.10322 0.00000 0.00000 -0.00003 -0.00003 2.10319 A8 1.67922 0.00000 0.00000 0.00013 0.00013 1.67934 A9 1.86615 0.00000 0.00000 0.00014 0.00014 1.86629 A10 1.67921 0.00000 0.00000 0.00013 0.00013 1.67933 A11 1.86615 0.00000 0.00000 0.00014 0.00014 1.86629 A12 0.93494 0.00000 0.00000 -0.00017 -0.00017 0.93477 A13 1.03772 0.00000 0.00000 -0.00021 -0.00021 1.03751 A14 1.03772 0.00000 0.00000 -0.00021 -0.00021 1.03751 A15 0.95672 -0.00001 0.00000 -0.00024 -0.00024 0.95648 A16 2.07689 0.00000 0.00000 0.00014 0.00014 2.07703 A17 2.07480 -0.00001 0.00000 0.00005 0.00005 2.07485 A18 1.46236 0.00000 0.00000 -0.00012 -0.00012 1.46224 A19 2.22274 0.00000 0.00000 -0.00033 -0.00033 2.22241 A20 1.98641 0.00000 0.00000 0.00011 0.00011 1.98653 A21 2.28811 -0.00001 0.00000 -0.00049 -0.00049 2.28762 A22 1.52034 -0.00001 0.00000 -0.00040 -0.00040 1.51993 A23 1.49322 0.00000 0.00000 -0.00026 -0.00026 1.49296 A24 1.43501 0.00001 0.00000 0.00026 0.00026 1.43527 A25 2.14050 0.00001 0.00000 0.00004 0.00004 2.14054 A26 0.85173 0.00000 0.00000 -0.00011 -0.00011 0.85162 A27 0.85943 0.00000 0.00000 -0.00018 -0.00018 0.85925 A28 0.76092 0.00000 0.00000 -0.00016 -0.00016 0.76076 A29 2.07480 -0.00001 0.00000 0.00005 0.00005 2.07485 A30 2.07690 0.00000 0.00000 0.00014 0.00014 2.07704 A31 1.46237 0.00000 0.00000 -0.00012 -0.00012 1.46225 A32 2.22273 0.00000 0.00000 -0.00033 -0.00033 2.22239 A33 1.98642 0.00000 0.00000 0.00011 0.00011 1.98653 A34 2.14050 0.00001 0.00000 0.00004 0.00004 2.14054 A35 1.43504 0.00001 0.00000 0.00025 0.00025 1.43529 A36 2.28812 -0.00001 0.00000 -0.00049 -0.00049 2.28763 A37 1.49325 0.00000 0.00000 -0.00027 -0.00027 1.49298 A38 1.52032 -0.00001 0.00000 -0.00040 -0.00040 1.51992 A39 0.85943 0.00000 0.00000 -0.00018 -0.00018 0.85925 A40 0.85174 0.00000 0.00000 -0.00011 -0.00011 0.85163 A41 0.76092 0.00000 0.00000 -0.00016 -0.00016 0.76076 A42 0.93501 0.00000 0.00000 -0.00018 -0.00018 0.93483 A43 1.03788 -0.00001 0.00000 -0.00025 -0.00025 1.03763 A44 1.90822 0.00001 0.00000 0.00036 0.00036 1.90858 A45 1.67938 0.00000 0.00000 0.00008 0.00008 1.67946 A46 1.03788 -0.00001 0.00000 -0.00025 -0.00025 1.03763 A47 0.95692 -0.00001 0.00000 -0.00029 -0.00029 0.95663 A48 1.51373 0.00001 0.00000 0.00042 0.00042 1.51415 A49 1.86644 0.00000 0.00000 0.00007 0.00007 1.86651 A50 1.90820 0.00001 0.00000 0.00037 0.00037 1.90856 A51 1.67939 0.00000 0.00000 0.00008 0.00008 1.67947 A52 1.51370 0.00001 0.00000 0.00043 0.00043 1.51413 A53 1.86644 0.00000 0.00000 0.00007 0.00007 1.86651 A54 2.06240 0.00001 0.00000 0.00019 0.00019 2.06259 A55 2.06240 0.00001 0.00000 0.00019 0.00019 2.06259 A56 2.10329 0.00000 0.00000 -0.00005 -0.00005 2.10324 A57 0.85165 0.00000 0.00000 -0.00009 -0.00009 0.85156 A58 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A59 1.46222 0.00000 0.00000 -0.00009 -0.00009 1.46213 A60 2.28769 0.00000 0.00000 -0.00040 -0.00040 2.28729 A61 0.76088 0.00000 0.00000 -0.00015 -0.00015 0.76073 A62 2.22245 0.00000 0.00000 -0.00027 -0.00027 2.22218 A63 1.52006 -0.00001 0.00000 -0.00035 -0.00035 1.51971 A64 1.43543 0.00001 0.00000 0.00017 0.00017 1.43560 A65 1.49279 0.00000 0.00000 -0.00017 -0.00017 1.49262 A66 2.14092 0.00001 0.00000 -0.00003 -0.00003 2.14088 A67 2.07691 0.00000 0.00000 0.00012 0.00012 2.07704 A68 2.07477 0.00000 0.00000 0.00008 0.00008 2.07485 A69 1.98656 0.00000 0.00000 0.00007 0.00007 1.98662 A70 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A71 0.85165 0.00000 0.00000 -0.00009 -0.00009 0.85156 A72 1.46223 0.00000 0.00000 -0.00009 -0.00009 1.46214 A73 2.28770 0.00000 0.00000 -0.00041 -0.00041 2.28730 A74 0.76088 0.00000 0.00000 -0.00015 -0.00015 0.76073 A75 2.14092 0.00001 0.00000 -0.00003 -0.00003 2.14089 A76 1.49282 0.00000 0.00000 -0.00018 -0.00018 1.49265 A77 2.22244 0.00000 0.00000 -0.00027 -0.00027 2.22217 A78 1.43545 0.00001 0.00000 0.00017 0.00017 1.43563 A79 1.52004 -0.00001 0.00000 -0.00035 -0.00035 1.51970 A80 2.07477 0.00000 0.00000 0.00008 0.00008 2.07485 A81 2.07692 0.00000 0.00000 0.00012 0.00012 2.07704 A82 1.98656 0.00000 0.00000 0.00007 0.00007 1.98662 D1 0.31729 -0.00002 0.00000 -0.00108 -0.00108 0.31621 D2 2.87232 -0.00002 0.00000 -0.00049 -0.00049 2.87183 D3 -2.02288 -0.00001 0.00000 -0.00046 -0.00046 -2.02334 D4 -1.61161 -0.00001 0.00000 -0.00032 -0.00032 -1.61192 D5 3.10260 0.00000 0.00000 -0.00006 -0.00006 3.10255 D6 -0.62555 0.00000 0.00000 0.00054 0.00054 -0.62501 D7 0.76244 0.00001 0.00000 0.00056 0.00056 0.76300 D8 1.17371 0.00002 0.00000 0.00071 0.00071 1.17442 D9 2.34010 -0.00001 0.00000 -0.00060 -0.00060 2.33950 D10 -1.38806 -0.00001 0.00000 -0.00001 -0.00001 -1.38807 D11 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D12 0.41120 0.00000 0.00000 0.00016 0.00016 0.41137 D13 1.98443 -0.00001 0.00000 -0.00056 -0.00056 1.98388 D14 -1.74372 -0.00001 0.00000 0.00004 0.00004 -1.74369 D15 -0.35573 0.00000 0.00000 0.00006 0.00006 -0.35568 D16 0.05554 0.00000 0.00000 0.00021 0.00021 0.05575 D17 -2.87235 0.00002 0.00000 0.00049 0.00049 -2.87186 D18 -0.31731 0.00002 0.00000 0.00108 0.00108 -0.31623 D19 2.02287 0.00001 0.00000 0.00047 0.00047 2.02334 D20 1.61155 0.00001 0.00000 0.00032 0.00032 1.61187 D21 0.62552 0.00000 0.00000 -0.00053 -0.00053 0.62499 D22 -3.10263 0.00000 0.00000 0.00006 0.00006 -3.10257 D23 -0.76244 -0.00001 0.00000 -0.00056 -0.00056 -0.76300 D24 -1.17377 -0.00002 0.00000 -0.00070 -0.00070 -1.17447 D25 1.38800 0.00001 0.00000 0.00002 0.00002 1.38802 D26 -2.34014 0.00001 0.00000 0.00061 0.00061 -2.33953 D27 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D28 -0.41128 0.00000 0.00000 -0.00015 -0.00015 -0.41143 D29 1.74365 0.00001 0.00000 -0.00002 -0.00002 1.74363 D30 -1.98449 0.00001 0.00000 0.00057 0.00057 -1.98392 D31 0.35570 0.00000 0.00000 -0.00005 -0.00005 0.35564 D32 -0.05563 0.00000 0.00000 -0.00019 -0.00019 -0.05583 D33 1.43449 0.00000 0.00000 -0.00005 -0.00005 1.43444 D34 2.46292 0.00000 0.00000 -0.00012 -0.00012 2.46280 D35 -2.14334 -0.00001 0.00000 -0.00033 -0.00033 -2.14367 D36 1.98443 -0.00001 0.00000 -0.00024 -0.00024 1.98419 D37 -2.70544 0.00000 0.00000 0.00030 0.00030 -2.70514 D38 -1.67701 0.00001 0.00000 0.00023 0.00023 -1.67678 D39 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D40 -2.15550 0.00000 0.00000 0.00011 0.00011 -2.15539 D41 -3.09949 0.00000 0.00000 0.00008 0.00008 -3.09942 D42 -2.07106 0.00000 0.00000 0.00000 0.00000 -2.07106 D43 -0.39414 -0.00001 0.00000 -0.00021 -0.00021 -0.39435 D44 -2.54955 0.00000 0.00000 -0.00012 -0.00012 -2.54967 D45 2.72487 0.00000 0.00000 0.00005 0.00005 2.72492 D46 -2.52989 0.00000 0.00000 -0.00002 -0.00002 -2.52990 D47 -0.85296 -0.00001 0.00000 -0.00023 -0.00023 -0.85319 D48 -3.00837 0.00000 0.00000 -0.00014 -0.00014 -3.00851 D49 -2.46294 0.00000 0.00000 0.00012 0.00012 -2.46282 D50 -1.43451 0.00000 0.00000 0.00005 0.00005 -1.43446 D51 2.14338 0.00001 0.00000 0.00033 0.00033 2.14371 D52 -1.98437 0.00001 0.00000 0.00023 0.00023 -1.98414 D53 1.67699 -0.00001 0.00000 -0.00023 -0.00023 1.67676 D54 2.70542 0.00000 0.00000 -0.00030 -0.00030 2.70512 D55 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D56 2.15557 0.00000 0.00000 -0.00012 -0.00012 2.15545 D57 2.07100 0.00000 0.00000 0.00000 0.00000 2.07101 D58 3.09943 0.00000 0.00000 -0.00007 -0.00007 3.09936 D59 0.39414 0.00001 0.00000 0.00021 0.00021 0.39435 D60 2.54957 0.00000 0.00000 0.00011 0.00011 2.54969 D61 2.52982 0.00000 0.00000 0.00003 0.00003 2.52985 D62 -2.72494 0.00000 0.00000 -0.00004 -0.00004 -2.72498 D63 0.85296 0.00001 0.00000 0.00023 0.00023 0.85319 D64 3.00839 0.00000 0.00000 0.00014 0.00014 3.00853 D65 -0.39401 0.00000 0.00000 -0.00023 -0.00023 -0.39425 D66 -0.85286 -0.00001 0.00000 -0.00025 -0.00025 -0.85311 D67 -2.14283 -0.00001 0.00000 -0.00041 -0.00041 -2.14324 D68 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D69 -2.54972 0.00000 0.00000 -0.00010 -0.00010 -2.54982 D70 -3.00857 0.00000 0.00000 -0.00012 -0.00012 -3.00868 D71 1.98464 -0.00001 0.00000 -0.00027 -0.00027 1.98437 D72 -2.15558 0.00000 0.00000 0.00011 0.00011 -2.15546 D73 -3.09957 0.00000 0.00000 0.00009 0.00009 -3.09948 D74 2.72477 0.00000 0.00000 0.00007 0.00007 2.72484 D75 1.43479 0.00000 0.00000 -0.00008 -0.00008 1.43471 D76 -2.70543 0.00001 0.00000 0.00030 0.00030 -2.70513 D77 -2.07112 0.00000 0.00000 0.00001 0.00001 -2.07111 D78 -2.52997 0.00000 0.00000 -0.00001 -0.00001 -2.52998 D79 2.46325 0.00000 0.00000 -0.00017 -0.00017 2.46308 D80 -1.67697 0.00001 0.00000 0.00022 0.00022 -1.67676 D81 2.02919 0.00000 0.00000 0.00007 0.00007 2.02925 D82 0.90316 -0.00001 0.00000 -0.00006 -0.00006 0.90309 D83 0.39401 0.00000 0.00000 0.00023 0.00023 0.39425 D84 0.85286 0.00001 0.00000 0.00025 0.00025 0.85311 D85 2.14288 0.00001 0.00000 0.00040 0.00040 2.14328 D86 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D87 2.54974 0.00000 0.00000 0.00009 0.00009 2.54984 D88 3.00859 0.00000 0.00000 0.00011 0.00011 3.00870 D89 -1.98458 0.00001 0.00000 0.00026 0.00026 -1.98432 D90 2.15565 0.00000 0.00000 -0.00012 -0.00012 2.15552 D91 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 D92 2.52990 0.00000 0.00000 0.00002 0.00002 2.52992 D93 -2.46326 0.00000 0.00000 0.00017 0.00017 -2.46309 D94 1.67696 -0.00001 0.00000 -0.00021 -0.00021 1.67674 D95 3.09951 0.00000 0.00000 -0.00008 -0.00008 3.09943 D96 -2.72484 0.00000 0.00000 -0.00006 -0.00006 -2.72490 D97 -1.43482 0.00000 0.00000 0.00009 0.00009 -1.43473 D98 2.70541 -0.00001 0.00000 -0.00030 -0.00030 2.70511 D99 -2.02924 0.00000 0.00000 -0.00006 -0.00006 -2.02930 D100 -0.90311 0.00001 0.00000 0.00006 0.00006 -0.90305 D101 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D102 0.41138 0.00000 0.00000 0.00013 0.00013 0.41151 D103 2.33962 -0.00001 0.00000 -0.00051 -0.00051 2.33911 D104 -1.38825 -0.00001 0.00000 0.00001 0.00001 -1.38824 D105 -0.35565 0.00000 0.00000 0.00004 0.00004 -0.35561 D106 0.05568 0.00000 0.00000 0.00018 0.00018 0.05586 D107 1.98392 -0.00001 0.00000 -0.00046 -0.00046 1.98346 D108 -1.74395 -0.00001 0.00000 0.00006 0.00006 -1.74389 D109 -2.02201 -0.00002 0.00000 -0.00057 -0.00057 -2.02259 D110 -1.61068 -0.00001 0.00000 -0.00043 -0.00043 -1.61111 D111 0.31756 -0.00002 0.00000 -0.00107 -0.00107 0.31649 D112 2.87287 -0.00002 0.00000 -0.00055 -0.00055 2.87232 D113 0.76281 0.00001 0.00000 0.00048 0.00048 0.76329 D114 1.17414 0.00001 0.00000 0.00062 0.00062 1.17477 D115 3.10238 0.00000 0.00000 -0.00002 -0.00002 3.10237 D116 -0.62549 0.00000 0.00000 0.00050 0.00050 -0.62499 D117 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D118 -0.41146 0.00000 0.00000 -0.00012 -0.00012 -0.41158 D119 1.38820 0.00001 0.00000 0.00000 0.00000 1.38820 D120 -2.33967 0.00001 0.00000 0.00052 0.00052 -2.33915 D121 0.35562 0.00000 0.00000 -0.00004 -0.00004 0.35558 D122 -0.05577 0.00000 0.00000 -0.00017 -0.00017 -0.05594 D123 1.74388 0.00001 0.00000 -0.00005 -0.00005 1.74384 D124 -1.98398 0.00001 0.00000 0.00047 0.00047 -1.98351 D125 2.02201 0.00002 0.00000 0.00057 0.00057 2.02259 D126 1.61062 0.00001 0.00000 0.00044 0.00044 1.61106 D127 -2.87291 0.00002 0.00000 0.00056 0.00056 -2.87235 D128 -0.31759 0.00002 0.00000 0.00108 0.00108 -0.31651 D129 -0.76281 -0.00001 0.00000 -0.00048 -0.00048 -0.76329 D130 -1.17420 -0.00001 0.00000 -0.00062 -0.00062 -1.17482 D131 0.62545 0.00000 0.00000 -0.00049 -0.00049 0.62496 D132 -3.10241 0.00000 0.00000 0.00002 0.00002 -3.10239 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000950 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.815499D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,13) 2.777 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,15) 2.777 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R11 R(3,11) 2.02 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4568 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3917 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7765 -DE/DX = 0.0 ! ! R16 R(5,11) 2.3914 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.6766 -DE/DX = 0.0 ! ! R20 R(6,14) 2.02 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3917 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4568 -DE/DX = 0.0 ! ! R23 R(7,9) 2.7764 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3914 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1733 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1734 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.372 -DE/DX = 0.0 ! ! A4 A(2,1,13) 86.7742 -DE/DX = 0.0 ! ! A5 A(2,1,14) 109.3708 -DE/DX = 0.0 ! ! A6 A(2,1,15) 86.7727 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.5054 -DE/DX = 0.0 ! ! A8 A(3,1,14) 96.212 -DE/DX = 0.0 ! ! A9 A(3,1,15) 106.9224 -DE/DX = 0.0 ! ! A10 A(6,1,11) 96.2114 -DE/DX = 0.0 ! ! A11 A(6,1,13) 106.9225 -DE/DX = 0.0 ! ! A12 A(11,1,14) 53.5682 -DE/DX = 0.0 ! ! A13 A(11,1,15) 59.457 -DE/DX = 0.0 ! ! A14 A(13,1,14) 59.4568 -DE/DX = 0.0 ! ! A15 A(13,1,15) 54.8159 -DE/DX = 0.0 ! ! A16 A(1,3,4) 118.9971 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.8775 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7871 -DE/DX = 0.0 ! ! A19 A(1,3,12) 127.3536 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8132 -DE/DX = 0.0 ! ! A21 A(4,3,9) 131.0991 -DE/DX = 0.0 ! ! A22 A(4,3,12) 87.1088 -DE/DX = 0.0 ! ! A23 A(4,3,13) 85.5552 -DE/DX = 0.0 ! ! A24 A(5,3,12) 82.2201 -DE/DX = 0.0 ! ! A25 A(5,3,13) 122.6413 -DE/DX = 0.0 ! ! A26 A(9,3,12) 48.8008 -DE/DX = 0.0 ! ! A27 A(9,3,13) 49.2416 -DE/DX = 0.0 ! ! A28 A(12,3,13) 43.5974 -DE/DX = 0.0 ! ! A29 A(1,6,7) 118.8773 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.9975 -DE/DX = 0.0 ! ! A31 A(1,6,9) 83.7877 -DE/DX = 0.0 ! ! A32 A(1,6,16) 127.3528 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8132 -DE/DX = 0.0 ! ! A34 A(7,6,15) 122.6417 -DE/DX = 0.0 ! ! A35 A(7,6,16) 82.2216 -DE/DX = 0.0 ! ! A36 A(8,6,9) 131.0997 -DE/DX = 0.0 ! ! A37 A(8,6,15) 85.557 -DE/DX = 0.0 ! ! A38 A(8,6,16) 87.1077 -DE/DX = 0.0 ! ! A39 A(9,6,15) 49.2417 -DE/DX = 0.0 ! ! A40 A(9,6,16) 48.8009 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5974 -DE/DX = 0.0 ! ! A42 A(3,9,6) 53.5723 -DE/DX = 0.0 ! ! A43 A(3,9,7) 59.4661 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3328 -DE/DX = 0.0 ! ! A45 A(3,9,14) 96.2214 -DE/DX = 0.0 ! ! A46 A(5,9,6) 59.466 -DE/DX = 0.0 ! ! A47 A(5,9,7) 54.8276 -DE/DX = 0.0 ! ! A48 A(5,9,10) 86.7303 -DE/DX = 0.0 ! ! A49 A(5,9,14) 106.9393 -DE/DX = 0.0 ! ! A50 A(6,9,10) 109.3316 -DE/DX = 0.0 ! ! A51 A(6,9,11) 96.2219 -DE/DX = 0.0 ! ! A52 A(7,9,10) 86.7288 -DE/DX = 0.0 ! ! A53 A(7,9,11) 106.9391 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.1668 -DE/DX = 0.0 ! ! A55 A(10,9,14) 118.1668 -DE/DX = 0.0 ! ! A56 A(11,9,14) 120.5099 -DE/DX = 0.0 ! ! A57 A(1,11,4) 48.7958 -DE/DX = 0.0 ! ! A58 A(1,11,5) 49.2421 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7789 -DE/DX = 0.0 ! ! A60 A(1,11,12) 131.0751 -DE/DX = 0.0 ! ! A61 A(4,11,5) 43.5951 -DE/DX = 0.0 ! ! A62 A(4,11,9) 127.3373 -DE/DX = 0.0 ! ! A63 A(4,11,12) 87.093 -DE/DX = 0.0 ! ! A64 A(4,11,13) 82.2441 -DE/DX = 0.0 ! ! A65 A(5,11,12) 85.5305 -DE/DX = 0.0 ! ! A66 A(5,11,13) 122.6654 -DE/DX = 0.0 ! ! A67 A(9,11,12) 118.9983 -DE/DX = 0.0 ! ! A68 A(9,11,13) 118.8756 -DE/DX = 0.0 ! ! A69 A(12,11,13) 113.8212 -DE/DX = 0.0 ! ! A70 A(1,14,7) 49.2422 -DE/DX = 0.0 ! ! A71 A(1,14,8) 48.796 -DE/DX = 0.0 ! ! A72 A(1,14,9) 83.7795 -DE/DX = 0.0 ! ! A73 A(1,14,16) 131.0758 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.595 -DE/DX = 0.0 ! ! A75 A(7,14,15) 122.6656 -DE/DX = 0.0 ! ! A76 A(7,14,16) 85.5324 -DE/DX = 0.0 ! ! A77 A(8,14,9) 127.3365 -DE/DX = 0.0 ! ! A78 A(8,14,15) 82.2455 -DE/DX = 0.0 ! ! A79 A(8,14,16) 87.0919 -DE/DX = 0.0 ! ! A80 A(9,14,15) 118.8755 -DE/DX = 0.0 ! ! A81 A(9,14,16) 118.9986 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8213 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1792 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5717 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -115.9024 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.3382 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.766 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8415 -DE/DX = 0.0 ! ! D7 D(6,1,3,9) 43.6844 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 67.2486 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 134.0777 -DE/DX = 0.0 ! ! D10 D(14,1,3,5) -79.5297 -DE/DX = 0.0 ! ! D11 D(14,1,3,9) -0.0039 -DE/DX = 0.0 ! ! D12 D(14,1,3,12) 23.5603 -DE/DX = 0.0 ! ! D13 D(15,1,3,4) 113.6997 -DE/DX = 0.0 ! ! D14 D(15,1,3,5) -99.9078 -DE/DX = 0.0 ! ! D15 D(15,1,3,9) -20.382 -DE/DX = 0.0 ! ! D16 D(15,1,3,12) 3.1822 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) -164.5737 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) -18.1807 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) 115.9022 -DE/DX = 0.0 ! ! D20 D(2,1,6,16) 92.3348 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) 35.8395 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) -177.7675 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) -43.6846 -DE/DX = 0.0 ! ! D24 D(3,1,6,16) -67.252 -DE/DX = 0.0 ! ! D25 D(11,1,6,7) 79.5267 -DE/DX = 0.0 ! ! D26 D(11,1,6,8) -134.0803 -DE/DX = 0.0 ! ! D27 D(11,1,6,9) 0.0026 -DE/DX = 0.0 ! ! D28 D(11,1,6,16) -23.5648 -DE/DX = 0.0 ! ! D29 D(13,1,6,7) 99.904 -DE/DX = 0.0 ! ! D30 D(13,1,6,8) -113.703 -DE/DX = 0.0 ! ! D31 D(13,1,6,9) 20.3799 -DE/DX = 0.0 ! ! D32 D(13,1,6,16) -3.1875 -DE/DX = 0.0 ! ! D33 D(2,1,11,4) 82.1901 -DE/DX = 0.0 ! ! D34 D(2,1,11,5) 141.115 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) -122.8043 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) 113.6997 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) -155.0105 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) -96.0856 -DE/DX = 0.0 ! ! D39 D(6,1,11,9) -0.005 -DE/DX = 0.0 ! ! D40 D(6,1,11,12) -123.501 -DE/DX = 0.0 ! ! D41 D(14,1,11,4) -177.588 -DE/DX = 0.0 ! ! D42 D(14,1,11,5) -118.6631 -DE/DX = 0.0 ! ! D43 D(14,1,11,9) -22.5824 -DE/DX = 0.0 ! ! D44 D(14,1,11,12) -146.0784 -DE/DX = 0.0 ! ! D45 D(15,1,11,4) 156.1234 -DE/DX = 0.0 ! ! D46 D(15,1,11,5) -144.9518 -DE/DX = 0.0 ! ! D47 D(15,1,11,9) -48.8711 -DE/DX = 0.0 ! ! D48 D(15,1,11,12) -172.3671 -DE/DX = 0.0 ! ! D49 D(2,1,14,7) -141.1162 -DE/DX = 0.0 ! ! D50 D(2,1,14,8) -82.1915 -DE/DX = 0.0 ! ! D51 D(2,1,14,9) 122.8067 -DE/DX = 0.0 ! ! D52 D(2,1,14,16) -113.696 -DE/DX = 0.0 ! ! D53 D(3,1,14,7) 96.0847 -DE/DX = 0.0 ! ! D54 D(3,1,14,8) 155.0093 -DE/DX = 0.0 ! ! D55 D(3,1,14,9) 0.0075 -DE/DX = 0.0 ! ! D56 D(3,1,14,16) 123.5048 -DE/DX = 0.0 ! ! D57 D(11,1,14,7) 118.6596 -DE/DX = 0.0 ! ! D58 D(11,1,14,8) 177.5843 -DE/DX = 0.0 ! ! D59 D(11,1,14,9) 22.5824 -DE/DX = 0.0 ! ! D60 D(11,1,14,16) 146.0798 -DE/DX = 0.0 ! ! D61 D(13,1,14,7) 144.948 -DE/DX = 0.0 ! ! D62 D(13,1,14,8) -156.1274 -DE/DX = 0.0 ! ! D63 D(13,1,14,9) 48.8708 -DE/DX = 0.0 ! ! D64 D(13,1,14,16) 172.3681 -DE/DX = 0.0 ! ! D65 D(1,3,9,6) -22.5752 -DE/DX = 0.0 ! ! D66 D(1,3,9,7) -48.8653 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) -122.7754 -DE/DX = 0.0 ! ! D68 D(1,3,9,14) 0.0075 -DE/DX = 0.0 ! ! D69 D(4,3,9,6) -146.0882 -DE/DX = 0.0 ! ! D70 D(4,3,9,7) -172.3783 -DE/DX = 0.0 ! ! D71 D(4,3,9,10) 113.7116 -DE/DX = 0.0 ! ! D72 D(4,3,9,14) -123.5055 -DE/DX = 0.0 ! ! D73 D(12,3,9,6) -177.5923 -DE/DX = 0.0 ! ! D74 D(12,3,9,7) 156.1176 -DE/DX = 0.0 ! ! D75 D(12,3,9,10) 82.2075 -DE/DX = 0.0 ! ! D76 D(12,3,9,14) -155.0096 -DE/DX = 0.0 ! ! D77 D(13,3,9,6) -118.6662 -DE/DX = 0.0 ! ! D78 D(13,3,9,7) -144.9564 -DE/DX = 0.0 ! ! D79 D(13,3,9,10) 141.1336 -DE/DX = 0.0 ! ! D80 D(13,3,9,14) -96.0835 -DE/DX = 0.0 ! ! D81 D(11,3,13,1) 116.2639 -DE/DX = 0.0 ! ! D82 D(3,5,9,11) 51.747 -DE/DX = 0.0 ! ! D83 D(1,6,9,3) 22.5752 -DE/DX = 0.0 ! ! D84 D(1,6,9,5) 48.865 -DE/DX = 0.0 ! ! D85 D(1,6,9,10) 122.7777 -DE/DX = 0.0 ! ! D86 D(1,6,9,11) -0.005 -DE/DX = 0.0 ! ! D87 D(8,6,9,3) 146.0896 -DE/DX = 0.0 ! ! D88 D(8,6,9,5) 172.3794 -DE/DX = 0.0 ! ! D89 D(8,6,9,10) -113.7079 -DE/DX = 0.0 ! ! D90 D(8,6,9,11) 123.5094 -DE/DX = 0.0 ! ! D91 D(15,6,9,3) 118.6628 -DE/DX = 0.0 ! ! D92 D(15,6,9,5) 144.9526 -DE/DX = 0.0 ! ! D93 D(15,6,9,10) -141.1347 -DE/DX = 0.0 ! ! D94 D(15,6,9,11) 96.0826 -DE/DX = 0.0 ! ! D95 D(16,6,9,3) 177.5886 -DE/DX = 0.0 ! ! D96 D(16,6,9,5) -156.1216 -DE/DX = 0.0 ! ! D97 D(16,6,9,10) -82.2088 -DE/DX = 0.0 ! ! D98 D(16,6,9,11) 155.0084 -DE/DX = 0.0 ! ! D99 D(14,6,15,1) -116.2669 -DE/DX = 0.0 ! ! D100 D(6,7,9,14) -51.7445 -DE/DX = 0.0 ! ! D101 D(6,9,11,1) 0.0026 -DE/DX = 0.0 ! ! D102 D(6,9,11,4) 23.5703 -DE/DX = 0.0 ! ! D103 D(6,9,11,12) 134.0503 -DE/DX = 0.0 ! ! D104 D(6,9,11,13) -79.541 -DE/DX = 0.0 ! ! D105 D(7,9,11,1) -20.3775 -DE/DX = 0.0 ! ! D106 D(7,9,11,4) 3.1902 -DE/DX = 0.0 ! ! D107 D(7,9,11,12) 113.6702 -DE/DX = 0.0 ! ! D108 D(7,9,11,13) -99.9211 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) -115.8529 -DE/DX = 0.0 ! ! D110 D(10,9,11,4) -92.2852 -DE/DX = 0.0 ! ! D111 D(10,9,11,12) 18.1948 -DE/DX = 0.0 ! ! D112 D(10,9,11,13) 164.6035 -DE/DX = 0.0 ! ! D113 D(14,9,11,1) 43.7058 -DE/DX = 0.0 ! ! D114 D(14,9,11,4) 67.2734 -DE/DX = 0.0 ! ! D115 D(14,9,11,12) 177.7535 -DE/DX = 0.0 ! ! D116 D(14,9,11,13) -35.8378 -DE/DX = 0.0 ! ! D117 D(3,9,14,1) -0.0039 -DE/DX = 0.0 ! ! D118 D(3,9,14,8) -23.5748 -DE/DX = 0.0 ! ! D119 D(3,9,14,15) 79.5378 -DE/DX = 0.0 ! ! D120 D(3,9,14,16) -134.053 -DE/DX = 0.0 ! ! D121 D(5,9,14,1) 20.3754 -DE/DX = 0.0 ! ! D122 D(5,9,14,8) -3.1955 -DE/DX = 0.0 ! ! D123 D(5,9,14,15) 99.9171 -DE/DX = 0.0 ! ! D124 D(5,9,14,16) -113.6736 -DE/DX = 0.0 ! ! D125 D(10,9,14,1) 115.8527 -DE/DX = 0.0 ! ! D126 D(10,9,14,8) 92.2817 -DE/DX = 0.0 ! ! D127 D(10,9,14,15) -164.6056 -DE/DX = 0.0 ! ! D128 D(10,9,14,16) -18.1964 -DE/DX = 0.0 ! ! D129 D(11,9,14,1) -43.706 -DE/DX = 0.0 ! ! D130 D(11,9,14,8) -67.2769 -DE/DX = 0.0 ! ! D131 D(11,9,14,15) 35.8357 -DE/DX = 0.0 ! ! D132 D(11,9,14,16) -177.755 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406284 0.000120 0.307896 2 1 0 -1.775635 0.000164 1.318383 3 6 0 -0.982125 -1.206168 -0.235418 4 1 0 -1.296504 -2.125602 0.226708 5 1 0 -0.850373 -1.278265 -1.299096 6 6 0 -0.981919 1.206321 -0.235447 7 1 0 -0.850125 1.278355 -1.299124 8 1 0 -1.296157 2.125825 0.226635 9 6 0 1.406276 -0.000113 -0.307827 10 1 0 1.774796 -0.000131 -1.318625 11 6 0 0.982157 -1.206342 0.235604 12 1 0 1.296052 -2.125811 -0.226771 13 1 0 0.850751 -1.278401 1.299315 14 6 0 0.982351 1.206171 0.235631 15 1 0 0.850924 1.278215 1.299340 16 1 0 1.296411 2.125604 -0.226704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389328 2.121130 0.000000 4 H 2.130103 2.437253 1.075990 0.000000 5 H 2.127376 3.056417 1.074229 1.801414 0.000000 6 C 1.389326 2.121129 2.412489 3.378500 2.705886 7 H 2.127372 3.056417 2.705873 3.756906 2.556620 8 H 2.130106 2.437262 3.378503 4.251427 3.756914 9 C 2.879168 3.573389 2.676615 3.479720 2.776463 10 H 3.572792 4.422598 3.198199 4.042099 2.919849 11 C 2.676832 3.198981 2.019966 2.457115 2.391368 12 H 3.479666 4.042590 2.456809 2.631918 2.544672 13 H 2.777001 2.921129 2.391664 2.545377 3.105731 14 C 2.676818 3.198951 3.146495 4.036579 3.447707 15 H 2.776954 2.921059 3.447855 4.165087 4.022669 16 H 3.479661 4.042555 4.036397 5.000155 4.164736 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.075990 1.801414 0.000000 9 C 2.676601 2.776417 3.479713 0.000000 10 H 3.198168 2.919780 4.042063 1.075882 0.000000 11 C 3.146494 3.447661 4.036599 1.389311 2.121050 12 H 4.036377 4.164657 5.000154 2.130097 2.437183 13 H 3.447901 4.022669 4.165166 2.127330 3.056378 14 C 2.019968 2.391370 2.457121 1.389309 2.121048 15 H 2.391663 3.105734 2.545407 2.127327 3.056378 16 H 2.456816 2.544706 2.631905 2.130099 2.437189 11 12 13 14 15 11 C 0.000000 12 H 1.075986 0.000000 13 H 1.074216 1.801482 0.000000 14 C 2.412513 3.378510 2.705890 0.000000 15 H 2.705878 3.756933 2.556615 1.074216 0.000000 16 H 3.378513 4.251416 3.756940 1.075986 1.801482 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 1.412677 -0.000009 0.277340 2 1 0 1.803802 -0.000022 1.279601 3 6 0 0.976765 1.206245 -0.256668 4 1 0 1.300994 2.125705 0.198549 5 1 0 0.822027 1.278330 -1.317247 6 6 0 0.976754 -1.206244 -0.256696 7 1 0 0.821985 -1.278289 -1.317273 8 1 0 1.300990 -2.125722 0.198479 9 6 0 -1.412545 -0.000004 -0.277391 10 1 0 -1.802846 -0.000016 -1.279981 11 6 0 -0.976866 1.206260 0.256739 12 1 0 -1.300766 2.125704 -0.198737 13 1 0 -0.822485 1.278330 1.317358 14 6 0 -0.976864 -1.206253 0.256767 15 1 0 -0.822450 -1.278285 1.317383 16 1 0 -1.300779 -2.125711 -0.198667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904728 4.0346634 2.4718105 ********************************************************************** 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 -0.87204 Alpha occ. eigenvalues -- -0.76464 -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 -- 0.14402 0.20688 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 0.57358 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98264 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12108 1.14714 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62730 1.67692 Alpha virt. eigenvalues -- 1.77696 1.95872 2.00075 2.28258 2.30805 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303518 0.407689 0.438450 -0.044480 -0.049699 0.438451 2 H 0.407689 0.468905 -0.042432 -0.002382 0.002276 -0.042432 3 C 0.438450 -0.042432 5.373424 0.387648 0.397053 -0.112799 4 H -0.044480 -0.002382 0.387648 0.471749 -0.024082 0.003386 5 H -0.049699 0.002276 0.397053 -0.024082 0.474435 0.000552 6 C 0.438451 -0.042432 -0.112799 0.003386 0.000552 5.373428 7 H -0.049700 0.002276 0.000552 -0.000042 0.001854 0.397053 8 H -0.044480 -0.002382 0.003386 -0.000062 -0.000042 0.387648 9 C -0.052674 0.000011 -0.055861 0.001084 -0.006393 -0.055862 10 H 0.000011 0.000004 0.000219 -0.000017 0.000402 0.000218 11 C -0.055821 0.000218 0.093275 -0.010549 -0.021064 -0.018448 12 H 0.001083 -0.000016 -0.010568 -0.000291 -0.000568 0.000187 13 H -0.006378 0.000400 -0.021033 -0.000566 0.000964 0.000462 14 C -0.055823 0.000218 -0.018448 0.000187 0.000461 0.093273 15 H -0.006378 0.000400 0.000462 -0.000011 -0.000005 -0.021033 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010568 7 8 9 10 11 12 1 C -0.049700 -0.044480 -0.052674 0.000011 -0.055821 0.001083 2 H 0.002276 -0.002382 0.000011 0.000004 0.000218 -0.000016 3 C 0.000552 0.003386 -0.055861 0.000219 0.093275 -0.010568 4 H -0.000042 -0.000062 0.001084 -0.000017 -0.010549 -0.000291 5 H 0.001854 -0.000042 -0.006393 0.000402 -0.021064 -0.000568 6 C 0.397053 0.387648 -0.055862 0.000218 -0.018448 0.000187 7 H 0.474435 -0.024082 -0.006394 0.000402 0.000461 -0.000011 8 H -0.024082 0.471746 0.001084 -0.000017 0.000187 0.000000 9 C -0.006394 0.001084 5.303584 0.407689 0.438453 -0.044484 10 H 0.000402 -0.000017 0.407689 0.468965 -0.042450 -0.002382 11 C 0.000461 0.000187 0.438453 -0.042450 5.373425 0.387650 12 H -0.000011 0.000000 -0.044484 -0.002382 0.387650 0.471731 13 H -0.000005 -0.000011 -0.049700 0.002277 0.397042 -0.024070 14 C -0.021064 -0.010549 0.438454 -0.042450 -0.112797 0.003386 15 H 0.000964 -0.000566 -0.049701 0.002277 0.000550 -0.000042 16 H -0.000567 -0.000291 -0.044483 -0.002382 0.003386 -0.000062 13 14 15 16 1 C -0.006378 -0.055823 -0.006378 0.001083 2 H 0.000400 0.000218 0.000400 -0.000016 3 C -0.021033 -0.018448 0.000462 0.000187 4 H -0.000566 0.000187 -0.000011 0.000000 5 H 0.000964 0.000461 -0.000005 -0.000011 6 C 0.000462 0.093273 -0.021033 -0.010568 7 H -0.000005 -0.021064 0.000964 -0.000567 8 H -0.000011 -0.010549 -0.000566 -0.000291 9 C -0.049700 0.438454 -0.049701 -0.044483 10 H 0.002277 -0.042450 0.002277 -0.002382 11 C 0.397042 -0.112797 0.000550 0.003386 12 H -0.024070 0.003386 -0.000042 -0.000062 13 H 0.474390 0.000550 0.001855 -0.000042 14 C 0.000550 5.373428 0.397042 0.387650 15 H 0.001855 0.397042 0.474390 -0.024069 16 H -0.000042 0.387650 -0.024069 0.471729 Mulliken atomic charges: 1 1 C -0.224854 2 H 0.207261 3 C -0.433515 4 H 0.218429 5 H 0.223866 6 C -0.433515 7 H 0.223866 8 H 0.218430 9 C -0.224807 10 H 0.207231 11 C -0.433518 12 H 0.218456 13 H 0.223865 14 C -0.433518 15 H 0.223866 16 H 0.218457 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017593 3 C 0.008781 6 C 0.008782 9 C -0.017576 11 C 0.008803 14 C 0.008804 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3845 YY= -35.6401 ZZ= -36.8779 XY= 0.0000 XZ= 2.0267 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4171 YY= 3.3274 ZZ= 2.0896 XY= 0.0000 XZ= 2.0267 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0093 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.0004 XXY= -0.0001 XXZ= 0.0056 XZZ= -0.0020 YZZ= 0.0001 YYZ= -0.0016 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6256 YYYY= -308.2512 ZZZZ= -86.4865 XXXY= 0.0001 XXXZ= 13.2157 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6616 ZZZY= 0.0000 XXYY= -111.4670 XXZZ= -73.4703 YYZZ= -68.8281 XXYZ= 0.0000 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317671542794D+02 E-N=-1.001874586685D+03 KE= 2.312270479073D+02 1|1|UNPC-CHWS-270|FTS|RHF|3-21G|C6H10|MAW210|29-Nov-2012|0||# opt=(ts, modredundant) freq hf/3-21g||frozen_coord_opt_freq1_maw||0,1|C,-1.4062 84117,0.0001204605,0.3078957168|H,-1.7756348135,0.0001643277,1.3183828 278|C,-0.9821248727,-1.2061676571,-0.2354179849|H,-1.2965042543,-2.125 6020834,0.2267076934|H,-0.8503725153,-1.2782645524,-1.2990961547|C,-0. 9819191872,1.2063209687,-0.2354474896|H,-0.8501246854,1.2783552678,-1. 2991241499|H,-1.2961572406,2.1258249514,0.2266350982|C,1.4062755148,-0 .0001125901,-0.3078266317|H,1.7747959051,-0.0001306582,-1.3186253731|C ,0.9821567254,-1.2063420659,0.2356044888|H,1.2960524999,-2.1258114409, -0.2267713382|H,0.8507509622,-1.2784006876,1.2993153742|C,0.9823506941 ,1.2061710373,0.23563108|H,0.8509235833,1.2782145196,1.2993399536|H,1. 2964108711,2.1256041026,-0.2267043207||Version=EM64W-G09RevC.01|State= 1-A|HF=-231.619322|RMSD=2.181e-009|RMSF=5.444e-005|Dipole=-0.0001138,0 .0000077,-0.0000084|Quadrupole=-4.0900138,2.4738611,1.6161527,0.000543 8,-1.3847105,0.0001153|PG=C01 [X(C6H10)]||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 15:34:48 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: H:\desktop\1.PhysComp\Day 3\opt_freq_1_maw.chk -------------------------- frozen_coord_opt_freq1_maw -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.406284117,0.0001204605,0.3078957168 H,0,-1.7756348135,0.0001643277,1.3183828278 C,0,-0.9821248727,-1.2061676571,-0.2354179849 H,0,-1.2965042543,-2.1256020834,0.2267076934 H,0,-0.8503725153,-1.2782645524,-1.2990961547 C,0,-0.9819191872,1.2063209687,-0.2354474896 H,0,-0.8501246854,1.2783552678,-1.2991241499 H,0,-1.2961572406,2.1258249514,0.2266350982 C,0,1.4062755148,-0.0001125901,-0.3078266317 H,0,1.7747959051,-0.0001306582,-1.3186253731 C,0,0.9821567254,-1.2063420659,0.2356044888 H,0,1.2960524999,-2.1258114409,-0.2267713382 H,0,0.8507509622,-1.2784006876,1.2993153742 C,0,0.9823506941,1.2061710373,0.23563108 H,0,0.8509235833,1.2782145196,1.2993399536 H,0,1.2964108711,2.1256041026,-0.2267043207 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.777 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.6768 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.777 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.6766 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.02 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4568 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.3917 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.7765 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.3914 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.6766 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.02 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3917 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4568 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.7764 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3914 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.4571 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1733 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1734 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.372 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 86.7742 calculate D2E/DX2 analytically ! ! A5 A(2,1,14) 109.3708 calculate D2E/DX2 analytically ! ! A6 A(2,1,15) 86.7727 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 120.5054 calculate D2E/DX2 analytically ! ! A8 A(3,1,14) 96.212 calculate D2E/DX2 analytically ! ! A9 A(3,1,15) 106.9224 calculate D2E/DX2 analytically ! ! A10 A(6,1,11) 96.2114 calculate D2E/DX2 analytically ! ! A11 A(6,1,13) 106.9225 calculate D2E/DX2 analytically ! ! A12 A(11,1,14) 53.5682 calculate D2E/DX2 analytically ! ! A13 A(11,1,15) 59.457 calculate D2E/DX2 analytically ! ! A14 A(13,1,14) 59.4568 calculate D2E/DX2 analytically ! ! A15 A(13,1,15) 54.8159 calculate D2E/DX2 analytically ! ! A16 A(1,3,4) 118.9971 calculate D2E/DX2 analytically ! ! A17 A(1,3,5) 118.8775 calculate D2E/DX2 analytically ! ! A18 A(1,3,9) 83.7871 calculate D2E/DX2 analytically ! ! A19 A(1,3,12) 127.3536 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 113.8132 calculate D2E/DX2 analytically ! ! A21 A(4,3,9) 131.0991 calculate D2E/DX2 analytically ! ! A22 A(4,3,12) 87.1088 calculate D2E/DX2 analytically ! ! A23 A(4,3,13) 85.5552 calculate D2E/DX2 analytically ! ! A24 A(5,3,12) 82.2201 calculate D2E/DX2 analytically ! ! A25 A(5,3,13) 122.6413 calculate D2E/DX2 analytically ! ! A26 A(9,3,12) 48.8008 calculate D2E/DX2 analytically ! ! A27 A(9,3,13) 49.2416 calculate D2E/DX2 analytically ! ! A28 A(12,3,13) 43.5974 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 118.8773 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 118.9975 calculate D2E/DX2 analytically ! ! A31 A(1,6,9) 83.7877 calculate D2E/DX2 analytically ! ! A32 A(1,6,16) 127.3528 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 113.8132 calculate D2E/DX2 analytically ! ! A34 A(7,6,15) 122.6417 calculate D2E/DX2 analytically ! ! A35 A(7,6,16) 82.2216 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 131.0997 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 85.557 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 87.1077 calculate D2E/DX2 analytically ! ! A39 A(9,6,15) 49.2417 calculate D2E/DX2 analytically ! ! A40 A(9,6,16) 48.8009 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 43.5974 calculate D2E/DX2 analytically ! ! A42 A(3,9,6) 53.5723 calculate D2E/DX2 analytically ! ! A43 A(3,9,7) 59.4661 calculate D2E/DX2 analytically ! ! A44 A(3,9,10) 109.3328 calculate D2E/DX2 analytically ! ! A45 A(3,9,14) 96.2214 calculate D2E/DX2 analytically ! ! A46 A(5,9,6) 59.466 calculate D2E/DX2 analytically ! ! A47 A(5,9,7) 54.8276 calculate D2E/DX2 analytically ! ! A48 A(5,9,10) 86.7303 calculate D2E/DX2 analytically ! ! A49 A(5,9,14) 106.9393 calculate D2E/DX2 analytically ! ! A50 A(6,9,10) 109.3316 calculate D2E/DX2 analytically ! ! A51 A(6,9,11) 96.2219 calculate D2E/DX2 analytically ! ! A52 A(7,9,10) 86.7288 calculate D2E/DX2 analytically ! ! A53 A(7,9,11) 106.9391 calculate D2E/DX2 analytically ! ! A54 A(10,9,11) 118.1668 calculate D2E/DX2 analytically ! ! A55 A(10,9,14) 118.1668 calculate D2E/DX2 analytically ! ! A56 A(11,9,14) 120.5099 calculate D2E/DX2 analytically ! ! A57 A(1,11,4) 48.7958 calculate D2E/DX2 analytically ! ! A58 A(1,11,5) 49.2421 calculate D2E/DX2 analytically ! ! A59 A(1,11,9) 83.7789 calculate D2E/DX2 analytically ! ! A60 A(1,11,12) 131.0751 calculate D2E/DX2 analytically ! ! A61 A(4,11,5) 43.5951 calculate D2E/DX2 analytically ! ! A62 A(4,11,9) 127.3373 calculate D2E/DX2 analytically ! ! A63 A(4,11,12) 87.093 calculate D2E/DX2 analytically ! ! A64 A(4,11,13) 82.2441 calculate D2E/DX2 analytically ! ! A65 A(5,11,12) 85.5305 calculate D2E/DX2 analytically ! ! A66 A(5,11,13) 122.6654 calculate D2E/DX2 analytically ! ! A67 A(9,11,12) 118.9983 calculate D2E/DX2 analytically ! ! A68 A(9,11,13) 118.8756 calculate D2E/DX2 analytically ! ! A69 A(12,11,13) 113.8212 calculate D2E/DX2 analytically ! ! A70 A(1,14,7) 49.2422 calculate D2E/DX2 analytically ! ! A71 A(1,14,8) 48.796 calculate D2E/DX2 analytically ! ! A72 A(1,14,9) 83.7795 calculate D2E/DX2 analytically ! ! A73 A(1,14,16) 131.0758 calculate D2E/DX2 analytically ! ! A74 A(7,14,8) 43.595 calculate D2E/DX2 analytically ! ! A75 A(7,14,15) 122.6656 calculate D2E/DX2 analytically ! ! A76 A(7,14,16) 85.5324 calculate D2E/DX2 analytically ! ! A77 A(8,14,9) 127.3365 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 82.2455 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 87.0919 calculate D2E/DX2 analytically ! ! A80 A(9,14,15) 118.8755 calculate D2E/DX2 analytically ! ! A81 A(9,14,16) 118.9986 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 113.8213 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.1792 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5717 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) -115.9024 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -92.3382 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 177.766 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -35.8415 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,9) 43.6844 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) 67.2486 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) 134.0777 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,5) -79.5297 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,9) -0.0039 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,12) 23.5603 calculate D2E/DX2 analytically ! ! D13 D(15,1,3,4) 113.6997 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,5) -99.9078 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,9) -20.382 calculate D2E/DX2 analytically ! ! D16 D(15,1,3,12) 3.1822 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,7) -164.5737 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,8) -18.1807 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,9) 115.9022 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,16) 92.3348 calculate D2E/DX2 analytically ! ! D21 D(3,1,6,7) 35.8395 calculate D2E/DX2 analytically ! ! D22 D(3,1,6,8) -177.7675 calculate D2E/DX2 analytically ! ! D23 D(3,1,6,9) -43.6846 calculate D2E/DX2 analytically ! ! D24 D(3,1,6,16) -67.252 calculate D2E/DX2 analytically ! ! D25 D(11,1,6,7) 79.5267 calculate D2E/DX2 analytically ! ! D26 D(11,1,6,8) -134.0803 calculate D2E/DX2 analytically ! ! D27 D(11,1,6,9) 0.0026 calculate D2E/DX2 analytically ! ! D28 D(11,1,6,16) -23.5648 calculate D2E/DX2 analytically ! ! D29 D(13,1,6,7) 99.904 calculate D2E/DX2 analytically ! ! D30 D(13,1,6,8) -113.703 calculate D2E/DX2 analytically ! ! D31 D(13,1,6,9) 20.3799 calculate D2E/DX2 analytically ! ! D32 D(13,1,6,16) -3.1875 calculate D2E/DX2 analytically ! ! D33 D(2,1,11,4) 82.1901 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,5) 141.115 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,9) -122.8043 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) 113.6997 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) -155.0105 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) -96.0856 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,9) -0.005 calculate D2E/DX2 analytically ! ! D40 D(6,1,11,12) -123.501 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,4) -177.588 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,5) -118.6631 calculate D2E/DX2 analytically ! ! D43 D(14,1,11,9) -22.5824 calculate D2E/DX2 analytically ! ! D44 D(14,1,11,12) -146.0784 calculate D2E/DX2 analytically ! ! D45 D(15,1,11,4) 156.1234 calculate D2E/DX2 analytically ! ! D46 D(15,1,11,5) -144.9518 calculate D2E/DX2 analytically ! ! D47 D(15,1,11,9) -48.8711 calculate D2E/DX2 analytically ! ! D48 D(15,1,11,12) -172.3671 calculate D2E/DX2 analytically ! ! D49 D(2,1,14,7) -141.1162 calculate D2E/DX2 analytically ! ! D50 D(2,1,14,8) -82.1915 calculate D2E/DX2 analytically ! ! D51 D(2,1,14,9) 122.8067 calculate D2E/DX2 analytically ! ! D52 D(2,1,14,16) -113.696 calculate D2E/DX2 analytically ! ! D53 D(3,1,14,7) 96.0847 calculate D2E/DX2 analytically ! ! D54 D(3,1,14,8) 155.0093 calculate D2E/DX2 analytically ! ! D55 D(3,1,14,9) 0.0075 calculate D2E/DX2 analytically ! ! D56 D(3,1,14,16) 123.5048 calculate D2E/DX2 analytically ! ! D57 D(11,1,14,7) 118.6596 calculate D2E/DX2 analytically ! ! D58 D(11,1,14,8) 177.5843 calculate D2E/DX2 analytically ! ! D59 D(11,1,14,9) 22.5824 calculate D2E/DX2 analytically ! ! D60 D(11,1,14,16) 146.0798 calculate D2E/DX2 analytically ! ! D61 D(13,1,14,7) 144.948 calculate D2E/DX2 analytically ! ! D62 D(13,1,14,8) -156.1274 calculate D2E/DX2 analytically ! ! D63 D(13,1,14,9) 48.8708 calculate D2E/DX2 analytically ! ! D64 D(13,1,14,16) 172.3681 calculate D2E/DX2 analytically ! ! D65 D(1,3,9,6) -22.5752 calculate D2E/DX2 analytically ! ! D66 D(1,3,9,7) -48.8653 calculate D2E/DX2 analytically ! ! D67 D(1,3,9,10) -122.7754 calculate D2E/DX2 analytically ! ! D68 D(1,3,9,14) 0.0075 calculate D2E/DX2 analytically ! ! D69 D(4,3,9,6) -146.0882 calculate D2E/DX2 analytically ! ! D70 D(4,3,9,7) -172.3783 calculate D2E/DX2 analytically ! ! D71 D(4,3,9,10) 113.7116 calculate D2E/DX2 analytically ! ! D72 D(4,3,9,14) -123.5055 calculate D2E/DX2 analytically ! ! D73 D(12,3,9,6) -177.5923 calculate D2E/DX2 analytically ! ! D74 D(12,3,9,7) 156.1176 calculate D2E/DX2 analytically ! ! D75 D(12,3,9,10) 82.2075 calculate D2E/DX2 analytically ! ! D76 D(12,3,9,14) -155.0096 calculate D2E/DX2 analytically ! ! D77 D(13,3,9,6) -118.6662 calculate D2E/DX2 analytically ! ! D78 D(13,3,9,7) -144.9564 calculate D2E/DX2 analytically ! ! D79 D(13,3,9,10) 141.1336 calculate D2E/DX2 analytically ! ! D80 D(13,3,9,14) -96.0835 calculate D2E/DX2 analytically ! ! D81 D(11,3,13,1) 116.2639 calculate D2E/DX2 analytically ! ! D82 D(3,5,9,11) 51.747 calculate D2E/DX2 analytically ! ! D83 D(1,6,9,3) 22.5752 calculate D2E/DX2 analytically ! ! D84 D(1,6,9,5) 48.865 calculate D2E/DX2 analytically ! ! D85 D(1,6,9,10) 122.7777 calculate D2E/DX2 analytically ! ! D86 D(1,6,9,11) -0.005 calculate D2E/DX2 analytically ! ! D87 D(8,6,9,3) 146.0896 calculate D2E/DX2 analytically ! ! D88 D(8,6,9,5) 172.3794 calculate D2E/DX2 analytically ! ! D89 D(8,6,9,10) -113.7079 calculate D2E/DX2 analytically ! ! D90 D(8,6,9,11) 123.5094 calculate D2E/DX2 analytically ! ! D91 D(15,6,9,3) 118.6628 calculate D2E/DX2 analytically ! ! D92 D(15,6,9,5) 144.9526 calculate D2E/DX2 analytically ! ! D93 D(15,6,9,10) -141.1347 calculate D2E/DX2 analytically ! ! D94 D(15,6,9,11) 96.0826 calculate D2E/DX2 analytically ! ! D95 D(16,6,9,3) 177.5886 calculate D2E/DX2 analytically ! ! D96 D(16,6,9,5) -156.1216 calculate D2E/DX2 analytically ! ! D97 D(16,6,9,10) -82.2088 calculate D2E/DX2 analytically ! ! D98 D(16,6,9,11) 155.0084 calculate D2E/DX2 analytically ! ! D99 D(14,6,15,1) -116.2669 calculate D2E/DX2 analytically ! ! D100 D(6,7,9,14) -51.7445 calculate D2E/DX2 analytically ! ! D101 D(6,9,11,1) 0.0026 calculate D2E/DX2 analytically ! ! D102 D(6,9,11,4) 23.5703 calculate D2E/DX2 analytically ! ! D103 D(6,9,11,12) 134.0503 calculate D2E/DX2 analytically ! ! D104 D(6,9,11,13) -79.541 calculate D2E/DX2 analytically ! ! D105 D(7,9,11,1) -20.3775 calculate D2E/DX2 analytically ! ! D106 D(7,9,11,4) 3.1902 calculate D2E/DX2 analytically ! ! D107 D(7,9,11,12) 113.6702 calculate D2E/DX2 analytically ! ! D108 D(7,9,11,13) -99.9211 calculate D2E/DX2 analytically ! ! D109 D(10,9,11,1) -115.8529 calculate D2E/DX2 analytically ! ! D110 D(10,9,11,4) -92.2852 calculate D2E/DX2 analytically ! ! D111 D(10,9,11,12) 18.1948 calculate D2E/DX2 analytically ! ! D112 D(10,9,11,13) 164.6035 calculate D2E/DX2 analytically ! ! D113 D(14,9,11,1) 43.7058 calculate D2E/DX2 analytically ! ! D114 D(14,9,11,4) 67.2734 calculate D2E/DX2 analytically ! ! D115 D(14,9,11,12) 177.7535 calculate D2E/DX2 analytically ! ! D116 D(14,9,11,13) -35.8378 calculate D2E/DX2 analytically ! ! D117 D(3,9,14,1) -0.0039 calculate D2E/DX2 analytically ! ! D118 D(3,9,14,8) -23.5748 calculate D2E/DX2 analytically ! ! D119 D(3,9,14,15) 79.5378 calculate D2E/DX2 analytically ! ! D120 D(3,9,14,16) -134.053 calculate D2E/DX2 analytically ! ! D121 D(5,9,14,1) 20.3754 calculate D2E/DX2 analytically ! ! D122 D(5,9,14,8) -3.1955 calculate D2E/DX2 analytically ! ! D123 D(5,9,14,15) 99.9171 calculate D2E/DX2 analytically ! ! D124 D(5,9,14,16) -113.6736 calculate D2E/DX2 analytically ! ! D125 D(10,9,14,1) 115.8527 calculate D2E/DX2 analytically ! ! D126 D(10,9,14,8) 92.2817 calculate D2E/DX2 analytically ! ! D127 D(10,9,14,15) -164.6056 calculate D2E/DX2 analytically ! ! D128 D(10,9,14,16) -18.1964 calculate D2E/DX2 analytically ! ! D129 D(11,9,14,1) -43.706 calculate D2E/DX2 analytically ! ! D130 D(11,9,14,8) -67.2769 calculate D2E/DX2 analytically ! ! D131 D(11,9,14,15) 35.8357 calculate D2E/DX2 analytically ! ! D132 D(11,9,14,16) -177.755 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406284 0.000120 0.307896 2 1 0 -1.775635 0.000164 1.318383 3 6 0 -0.982125 -1.206168 -0.235418 4 1 0 -1.296504 -2.125602 0.226708 5 1 0 -0.850373 -1.278265 -1.299096 6 6 0 -0.981919 1.206321 -0.235447 7 1 0 -0.850125 1.278355 -1.299124 8 1 0 -1.296157 2.125825 0.226635 9 6 0 1.406276 -0.000113 -0.307827 10 1 0 1.774796 -0.000131 -1.318625 11 6 0 0.982157 -1.206342 0.235604 12 1 0 1.296052 -2.125811 -0.226771 13 1 0 0.850751 -1.278401 1.299315 14 6 0 0.982351 1.206171 0.235631 15 1 0 0.850924 1.278215 1.299340 16 1 0 1.296411 2.125604 -0.226704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389328 2.121130 0.000000 4 H 2.130103 2.437253 1.075990 0.000000 5 H 2.127376 3.056417 1.074229 1.801414 0.000000 6 C 1.389326 2.121129 2.412489 3.378500 2.705886 7 H 2.127372 3.056417 2.705873 3.756906 2.556620 8 H 2.130106 2.437262 3.378503 4.251427 3.756914 9 C 2.879168 3.573389 2.676615 3.479720 2.776463 10 H 3.572792 4.422598 3.198199 4.042099 2.919849 11 C 2.676832 3.198981 2.019966 2.457115 2.391368 12 H 3.479666 4.042590 2.456809 2.631918 2.544672 13 H 2.777001 2.921129 2.391664 2.545377 3.105731 14 C 2.676818 3.198951 3.146495 4.036579 3.447707 15 H 2.776954 2.921059 3.447855 4.165087 4.022669 16 H 3.479661 4.042555 4.036397 5.000155 4.164736 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.075990 1.801414 0.000000 9 C 2.676601 2.776417 3.479713 0.000000 10 H 3.198168 2.919780 4.042063 1.075882 0.000000 11 C 3.146494 3.447661 4.036599 1.389311 2.121050 12 H 4.036377 4.164657 5.000154 2.130097 2.437183 13 H 3.447901 4.022669 4.165166 2.127330 3.056378 14 C 2.019968 2.391370 2.457121 1.389309 2.121048 15 H 2.391663 3.105734 2.545407 2.127327 3.056378 16 H 2.456816 2.544706 2.631905 2.130099 2.437189 11 12 13 14 15 11 C 0.000000 12 H 1.075986 0.000000 13 H 1.074216 1.801482 0.000000 14 C 2.412513 3.378510 2.705890 0.000000 15 H 2.705878 3.756933 2.556615 1.074216 0.000000 16 H 3.378513 4.251416 3.756940 1.075986 1.801482 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 1.412677 -0.000009 0.277340 2 1 0 1.803802 -0.000022 1.279601 3 6 0 0.976765 1.206245 -0.256668 4 1 0 1.300994 2.125705 0.198549 5 1 0 0.822027 1.278330 -1.317247 6 6 0 0.976754 -1.206244 -0.256696 7 1 0 0.821985 -1.278289 -1.317273 8 1 0 1.300990 -2.125722 0.198479 9 6 0 -1.412545 -0.000004 -0.277391 10 1 0 -1.802846 -0.000016 -1.279981 11 6 0 -0.976866 1.206260 0.256739 12 1 0 -1.300766 2.125704 -0.198737 13 1 0 -0.822485 1.278330 1.317358 14 6 0 -0.976864 -1.206253 0.256767 15 1 0 -0.822450 -1.278285 1.317383 16 1 0 -1.300779 -2.125711 -0.198667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904728 4.0346634 2.4718105 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 231.7671542794 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: H:\desktop\1.PhysComp\Day 3\opt_freq_1_maw.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) = -231.619321986 A.U. after 1 cycles Convg = 0.8888D-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= 4.06D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-12 7.06D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.19D-13 2.60D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.12D-14 7.07D-08. Inverted reduced A of dimension 30 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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.87D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 302 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 -0.87204 Alpha occ. eigenvalues -- -0.76464 -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 -- 0.14402 0.20688 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 0.57358 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98264 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12108 1.14714 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62730 1.67692 Alpha virt. eigenvalues -- 1.77696 1.95872 2.00075 2.28258 2.30805 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303518 0.407689 0.438450 -0.044480 -0.049699 0.438451 2 H 0.407689 0.468905 -0.042432 -0.002382 0.002276 -0.042432 3 C 0.438450 -0.042432 5.373424 0.387648 0.397053 -0.112799 4 H -0.044480 -0.002382 0.387648 0.471749 -0.024082 0.003386 5 H -0.049699 0.002276 0.397053 -0.024082 0.474435 0.000552 6 C 0.438451 -0.042432 -0.112799 0.003386 0.000552 5.373428 7 H -0.049700 0.002276 0.000552 -0.000042 0.001854 0.397053 8 H -0.044480 -0.002382 0.003386 -0.000062 -0.000042 0.387648 9 C -0.052674 0.000011 -0.055861 0.001084 -0.006393 -0.055862 10 H 0.000011 0.000004 0.000219 -0.000017 0.000402 0.000218 11 C -0.055821 0.000218 0.093275 -0.010549 -0.021064 -0.018448 12 H 0.001083 -0.000016 -0.010568 -0.000291 -0.000568 0.000187 13 H -0.006378 0.000400 -0.021033 -0.000566 0.000964 0.000462 14 C -0.055823 0.000218 -0.018448 0.000187 0.000461 0.093273 15 H -0.006378 0.000400 0.000462 -0.000011 -0.000005 -0.021033 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010568 7 8 9 10 11 12 1 C -0.049700 -0.044480 -0.052674 0.000011 -0.055821 0.001083 2 H 0.002276 -0.002382 0.000011 0.000004 0.000218 -0.000016 3 C 0.000552 0.003386 -0.055861 0.000219 0.093275 -0.010568 4 H -0.000042 -0.000062 0.001084 -0.000017 -0.010549 -0.000291 5 H 0.001854 -0.000042 -0.006393 0.000402 -0.021064 -0.000568 6 C 0.397053 0.387648 -0.055862 0.000218 -0.018448 0.000187 7 H 0.474435 -0.024082 -0.006394 0.000402 0.000461 -0.000011 8 H -0.024082 0.471746 0.001084 -0.000017 0.000187 0.000000 9 C -0.006394 0.001084 5.303584 0.407689 0.438453 -0.044484 10 H 0.000402 -0.000017 0.407689 0.468965 -0.042450 -0.002382 11 C 0.000461 0.000187 0.438453 -0.042450 5.373425 0.387650 12 H -0.000011 0.000000 -0.044484 -0.002382 0.387650 0.471731 13 H -0.000005 -0.000011 -0.049700 0.002277 0.397042 -0.024070 14 C -0.021064 -0.010549 0.438454 -0.042450 -0.112797 0.003386 15 H 0.000964 -0.000566 -0.049701 0.002277 0.000550 -0.000042 16 H -0.000567 -0.000291 -0.044483 -0.002382 0.003386 -0.000062 13 14 15 16 1 C -0.006378 -0.055823 -0.006378 0.001083 2 H 0.000400 0.000218 0.000400 -0.000016 3 C -0.021033 -0.018448 0.000462 0.000187 4 H -0.000566 0.000187 -0.000011 0.000000 5 H 0.000964 0.000461 -0.000005 -0.000011 6 C 0.000462 0.093273 -0.021033 -0.010568 7 H -0.000005 -0.021064 0.000964 -0.000567 8 H -0.000011 -0.010549 -0.000566 -0.000291 9 C -0.049700 0.438454 -0.049701 -0.044483 10 H 0.002277 -0.042450 0.002277 -0.002382 11 C 0.397042 -0.112797 0.000550 0.003386 12 H -0.024070 0.003386 -0.000042 -0.000062 13 H 0.474390 0.000550 0.001855 -0.000042 14 C 0.000550 5.373428 0.397042 0.387650 15 H 0.001855 0.397042 0.474390 -0.024069 16 H -0.000042 0.387650 -0.024069 0.471729 Mulliken atomic charges: 1 1 C -0.224855 2 H 0.207261 3 C -0.433515 4 H 0.218429 5 H 0.223866 6 C -0.433515 7 H 0.223866 8 H 0.218430 9 C -0.224807 10 H 0.207231 11 C -0.433518 12 H 0.218456 13 H 0.223865 14 C -0.433518 15 H 0.223866 16 H 0.218457 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017593 3 C 0.008781 6 C 0.008782 9 C -0.017576 11 C 0.008803 14 C 0.008804 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212583 2 H 0.027453 3 C 0.084227 4 H 0.018062 5 H -0.009732 6 C 0.084226 7 H -0.009732 8 H 0.018064 9 C -0.212648 10 H 0.027443 11 C 0.084226 12 H 0.018082 13 H -0.009699 14 C 0.084225 15 H -0.009699 16 H 0.018085 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185130 2 H 0.000000 3 C 0.092557 4 H 0.000000 5 H 0.000000 6 C 0.092558 7 H 0.000000 8 H 0.000000 9 C -0.185205 10 H 0.000000 11 C 0.092609 12 H 0.000000 13 H 0.000000 14 C 0.092611 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3845 YY= -35.6401 ZZ= -36.8779 XY= 0.0000 XZ= 2.0267 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4171 YY= 3.3274 ZZ= 2.0896 XY= 0.0000 XZ= 2.0267 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0093 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.0004 XXY= -0.0001 XXZ= 0.0056 XZZ= -0.0020 YZZ= 0.0001 YYZ= -0.0016 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6256 YYYY= -308.2511 ZZZZ= -86.4865 XXXY= 0.0001 XXXZ= 13.2157 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6616 ZZZY= 0.0000 XXYY= -111.4670 XXZZ= -73.4703 YYZZ= -68.8281 XXYZ= 0.0000 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317671542794D+02 E-N=-1.001874587036D+03 KE= 2.312270480278D+02 Exact polarizability: 64.169 0.000 70.931 5.816 0.000 49.760 Approx polarizability: 63.902 0.000 69.179 7.409 0.000 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 --- -818.0341 -4.7499 -4.2700 -0.0008 -0.0006 -0.0006 Low frequencies --- 3.9897 209.4996 396.1686 ****** 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 -- -818.0341 209.4996 396.1686 Red. masses -- 9.8840 2.2185 6.7576 Frc consts -- 3.8970 0.0574 0.6249 IR Inten -- 5.9222 1.5690 0.0000 Raman Activ -- 0.0000 0.0000 16.8104 Depolar (P) -- 0.7378 0.7447 0.3856 Depolar (U) -- 0.8491 0.8537 0.5566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.15 -0.01 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.15 0.01 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 16 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2655 421.9499 496.9561 Red. masses -- 4.3767 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2625 IR Inten -- 0.0000 6.3626 0.0000 Raman Activ -- 17.1901 0.0000 3.8588 Depolar (P) -- 0.7500 0.2568 0.5426 Depolar (U) -- 0.8571 0.4087 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1124 574.9879 876.0868 Red. masses -- 1.5773 2.6390 1.6009 Frc consts -- 0.2592 0.5141 0.7240 IR Inten -- 1.2858 0.0000 170.6199 Raman Activ -- 0.0001 36.2648 0.1016 Depolar (P) -- 0.7203 0.7496 0.7218 Depolar (U) -- 0.8374 0.8569 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.16 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.37 0.00 0.19 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.39 0.03 0.13 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.16 0.04 -0.04 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.16 -0.04 -0.04 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.39 -0.03 0.13 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.28 0.00 0.16 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 0.00 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.33 -0.03 0.10 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 0.00 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.33 0.03 0.10 10 11 12 A A A Frequencies -- 876.7301 905.2815 909.7257 Red. masses -- 1.3931 1.1817 1.1449 Frc consts -- 0.6309 0.5706 0.5583 IR Inten -- 1.7941 30.2603 0.0019 Raman Activ -- 9.6643 0.0001 0.7446 Depolar (P) -- 0.7211 0.7496 0.7500 Depolar (U) -- 0.8380 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.38 0.00 -0.14 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.00 0.03 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.27 0.02 -0.14 -0.42 0.02 0.17 0.20 0.11 -0.25 5 1 -0.12 -0.05 0.03 -0.18 0.03 0.05 -0.29 -0.20 0.07 6 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.12 0.05 0.03 0.18 0.03 -0.05 0.29 -0.20 -0.07 8 1 0.27 -0.02 -0.14 0.42 0.02 -0.17 -0.20 0.11 0.25 9 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.45 0.00 0.18 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.34 0.02 0.17 0.42 0.02 -0.16 0.21 -0.11 -0.26 13 1 0.15 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 0.15 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 16 1 -0.34 -0.02 0.17 -0.42 0.02 0.16 -0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.2471 1086.9867 1097.1791 Red. masses -- 1.2975 1.9489 1.2746 Frc consts -- 0.7942 1.3567 0.9040 IR Inten -- 3.4388 0.0002 38.3602 Raman Activ -- 0.0000 36.7020 0.0002 Depolar (P) -- 0.3136 0.1279 0.0609 Depolar (U) -- 0.4774 0.2268 0.1149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 8 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 -0.03 0.09 0.01 0.25 0.08 -0.05 16 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.5390 1135.3579 1137.5619 Red. masses -- 1.0523 1.7008 1.0262 Frc consts -- 0.7605 1.2917 0.7824 IR Inten -- 0.0000 4.3750 2.7737 Raman Activ -- 3.5602 0.0000 0.0000 Depolar (P) -- 0.7500 0.0949 0.7481 Depolar (U) -- 0.8571 0.1733 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.05 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 8 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.05 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.05 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.05 19 20 21 A A A Frequencies -- 1165.0392 1222.2112 1247.5628 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 -- 21.0171 12.6245 7.7092 Depolar (P) -- 0.6670 0.0870 0.7500 Depolar (U) -- 0.8002 0.1601 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.3275 1367.9463 1391.4217 Red. masses -- 1.3419 1.4599 1.8715 Frc consts -- 1.2698 1.6095 2.1349 IR Inten -- 6.2342 2.9545 0.0000 Raman Activ -- 0.0000 0.0000 23.9086 Depolar (P) -- 0.1423 0.7494 0.2114 Depolar (U) -- 0.2492 0.8568 0.3490 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.03 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9901 1414.3148 1575.2548 Red. masses -- 1.3660 1.9617 1.4001 Frc consts -- 1.6045 2.3119 2.0470 IR Inten -- 0.0000 1.1678 4.8924 Raman Activ -- 26.1177 0.0000 0.0000 Depolar (P) -- 0.7500 0.7261 0.7497 Depolar (U) -- 0.8571 0.8413 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9661 1677.6854 1679.4059 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3748 2.0323 IR Inten -- 0.0000 0.2013 11.5216 Raman Activ -- 18.2420 0.0000 0.0086 Depolar (P) -- 0.7500 0.7495 0.7461 Depolar (U) -- 0.8571 0.8568 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.31 5 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 7 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.31 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.33 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.08 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.08 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.6456 1731.9036 3299.2255 Red. masses -- 1.2184 2.5152 1.0606 Frc consts -- 2.0276 4.4450 6.8016 IR Inten -- 0.0055 0.0000 18.9647 Raman Activ -- 18.7604 3.2970 0.0031 Depolar (P) -- 0.7470 0.7500 0.1988 Depolar (U) -- 0.8552 0.8571 0.3317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 3 6 0.01 -0.06 0.04 -0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.17 5 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.26 6 6 0.01 0.06 0.04 0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.04 0.01 0.25 8 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 0.05 0.15 0.32 0.03 0.02 0.22 -0.11 0.32 -0.17 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 14 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.25 16 1 0.05 -0.15 0.32 -0.03 0.02 -0.22 -0.11 -0.32 -0.16 34 35 36 A A A Frequencies -- 3299.7776 3303.9698 3306.1539 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8412 6.8078 IR Inten -- 0.0015 0.0003 42.1616 Raman Activ -- 48.8207 146.6536 0.0015 Depolar (P) -- 0.7500 0.2774 0.7233 Depolar (U) -- 0.8571 0.4343 0.8395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.11 0.32 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 5 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 8 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 13 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.34 16 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.6775 3319.3260 3372.6051 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0323 7.4697 IR Inten -- 26.7397 0.0010 6.1999 Raman Activ -- 0.0201 322.4266 0.0112 Depolar (P) -- 0.0870 0.1389 0.7497 Depolar (U) -- 0.1600 0.2440 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 5 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.36 8 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.08 0.04 -0.04 0.13 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 -0.06 0.03 -0.36 16 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.2071 3378.6166 3383.1124 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4894 7.5000 IR Inten -- 0.0066 0.0006 43.2879 Raman Activ -- 124.6428 93.1722 0.0178 Depolar (P) -- 0.6450 0.7500 0.6891 Depolar (U) -- 0.7842 0.8571 0.8160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.10 0.29 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 8 1 0.10 -0.29 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.09 0.28 -0.14 0.10 -0.28 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.34 0.06 0.03 0.38 -0.06 -0.03 -0.37 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.37 16 1 -0.09 -0.28 -0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 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 -- 393.14931 447.30899 730.12928 X 0.99990 0.00000 0.01384 Y 0.00000 1.00000 0.00000 Z -0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19363 0.11863 Rotational constants (GHZ): 4.59047 4.03466 2.47181 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.0 (Joules/Mol) 95.77413 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.00 603.23 607.09 715.01 (Kelvin) 759.83 827.28 1260.49 1261.42 1302.50 1308.89 1466.47 1563.93 1578.59 1593.50 1633.52 1636.70 1676.23 1758.49 1794.96 1823.40 1968.17 2001.94 2031.54 2034.88 2266.44 2310.62 2413.81 2416.29 2418.07 2491.82 4746.84 4747.64 4753.67 4756.81 4771.95 4775.76 4852.42 4860.48 4861.07 4867.54 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 0.810691D-57 -57.091145 -131.457219 Total V=0 0.129330D+14 13.111700 30.190804 Vib (Bot) 0.216237D-69 -69.665071 -160.409754 Vib (Bot) 1 0.948241D+00 -0.023081 -0.053147 Vib (Bot) 2 0.451158D+00 -0.345671 -0.795937 Vib (Bot) 3 0.419037D+00 -0.377747 -0.869795 Vib (Bot) 4 0.415517D+00 -0.381411 -0.878231 Vib (Bot) 5 0.331612D+00 -0.479370 -1.103790 Vib (Bot) 6 0.303363D+00 -0.518037 -1.192824 Vib (Bot) 7 0.266347D+00 -0.574552 -1.322955 Vib (V=0) 0.344964D+01 0.537773 1.238269 Vib (V=0) 1 0.157199D+01 0.196450 0.452342 Vib (V=0) 2 0.117346D+01 0.069467 0.159954 Vib (V=0) 3 0.115237D+01 0.061594 0.141825 Vib (V=0) 4 0.115012D+01 0.060743 0.139865 Vib (V=0) 5 0.109997D+01 0.041382 0.095285 Vib (V=0) 6 0.108483D+01 0.035363 0.081426 Vib (V=0) 7 0.106652D+01 0.027968 0.064398 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128271D+06 5.108129 11.761901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178575 -0.000000309 0.000078018 2 1 -0.000078897 0.000000078 -0.000034478 3 6 -0.000044390 0.000029074 -0.000071572 4 1 0.000032298 -0.000012095 0.000011882 5 1 -0.000055867 0.000009148 -0.000020428 6 6 -0.000045529 -0.000029329 -0.000072083 7 1 -0.000056291 -0.000008561 -0.000020791 8 1 0.000032748 0.000012049 0.000012599 9 6 -0.000168212 -0.000000356 -0.000109944 10 1 0.000101509 0.000000041 0.000042608 11 6 0.000022599 0.000034711 0.000062669 12 1 -0.000017464 -0.000012037 0.000001074 13 1 0.000046354 -0.000001559 0.000028336 14 6 0.000023520 -0.000034971 0.000063119 15 1 0.000047050 0.000002000 0.000028609 16 1 -0.000018003 0.000012118 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178575 RMS 0.000054444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025578 RMS 0.000007902 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 0.00773 0.00811 0.01057 0.01377 Eigenvalues --- 0.01540 0.01626 0.01649 0.01671 0.01719 Eigenvalues --- 0.02069 0.02104 0.02389 0.02418 0.02622 Eigenvalues --- 0.03081 0.03568 0.03665 0.05118 0.06252 Eigenvalues --- 0.06402 0.06996 0.08607 0.19811 0.23522 Eigenvalues --- 0.23616 0.25289 0.26366 0.26505 0.26733 Eigenvalues --- 0.28235 0.29834 0.31413 0.31583 0.32404 Eigenvalues --- 0.38941 0.38974 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R25 R12 1 -0.30514 0.30514 -0.20043 0.20043 -0.19959 R22 R24 R16 R21 R13 1 0.19959 0.12184 -0.12184 0.11947 -0.11947 Angle between quadratic step and forces= 32.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027318 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R2 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R3 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R4 5.05848 -0.00002 0.00000 -0.00013 -0.00013 5.05834 R5 5.24777 0.00000 0.00000 -0.00024 -0.00024 5.24753 R6 5.05845 -0.00002 0.00000 -0.00011 -0.00011 5.05834 R7 5.24768 0.00000 0.00000 -0.00015 -0.00015 5.24753 R8 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 5.05807 -0.00001 0.00000 0.00027 0.00027 5.05834 R11 3.81718 0.00000 0.00000 0.00088 0.00088 3.81806 R12 4.64270 0.00000 0.00000 0.00061 0.00061 4.64331 R13 4.51959 0.00002 0.00000 0.00111 0.00111 4.52070 R14 4.64327 0.00000 0.00000 0.00003 0.00003 4.64331 R15 5.24676 0.00000 0.00000 0.00077 0.00077 5.24753 R16 4.51903 0.00003 0.00000 0.00167 0.00167 4.52070 R17 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R18 2.03333 0.00001 0.00000 0.00001 0.00001 2.03333 R19 5.05804 -0.00001 0.00000 0.00030 0.00030 5.05834 R20 3.81719 0.00001 0.00000 0.00088 0.00088 3.81806 R21 4.51959 0.00002 0.00000 0.00111 0.00111 4.52070 R22 4.64271 0.00000 0.00000 0.00060 0.00060 4.64331 R23 5.24667 0.00000 0.00000 0.00086 0.00086 5.24753 R24 4.51903 0.00003 0.00000 0.00166 0.00166 4.52070 R25 4.64329 0.00000 0.00000 0.00002 0.00002 4.64331 R26 2.03312 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R27 2.62542 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R28 2.62541 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R29 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R30 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 R31 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 R32 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.06251 0.00000 0.00000 0.00031 0.00031 2.06283 A2 2.06251 0.00000 0.00000 0.00031 0.00031 2.06283 A3 1.90890 0.00001 0.00000 0.00072 0.00072 1.90962 A4 1.51449 0.00001 0.00000 0.00071 0.00071 1.51520 A5 1.90888 0.00001 0.00000 0.00074 0.00074 1.90962 A6 1.51447 0.00001 0.00000 0.00073 0.00073 1.51520 A7 2.10322 0.00000 0.00000 -0.00007 -0.00007 2.10314 A8 1.67922 0.00000 0.00000 0.00022 0.00022 1.67943 A9 1.86615 0.00000 0.00000 0.00026 0.00026 1.86640 A10 1.67921 0.00000 0.00000 0.00023 0.00023 1.67943 A11 1.86615 0.00000 0.00000 0.00025 0.00025 1.86640 A12 0.93494 0.00000 0.00000 -0.00005 -0.00005 0.93489 A13 1.03772 0.00000 0.00000 -0.00011 -0.00011 1.03761 A14 1.03772 0.00000 0.00000 -0.00011 -0.00011 1.03761 A15 0.95672 -0.00001 0.00000 -0.00021 -0.00021 0.95651 A16 2.07689 0.00000 0.00000 0.00018 0.00018 2.07707 A17 2.07480 -0.00001 0.00000 -0.00006 -0.00006 2.07474 A18 1.46236 0.00000 0.00000 -0.00020 -0.00020 1.46216 A19 2.22274 0.00000 0.00000 -0.00046 -0.00046 2.22228 A20 1.98641 0.00000 0.00000 0.00010 0.00010 1.98651 A21 2.28811 -0.00001 0.00000 -0.00048 -0.00048 2.28763 A22 1.52034 -0.00001 0.00000 -0.00053 -0.00053 1.51981 A23 1.49322 0.00000 0.00000 -0.00025 -0.00025 1.49297 A24 1.43501 0.00001 0.00000 0.00067 0.00067 1.43568 A25 2.14050 0.00001 0.00000 0.00042 0.00042 2.14092 A26 0.85173 0.00000 0.00000 -0.00005 -0.00005 0.85169 A27 0.85943 0.00000 0.00000 -0.00013 -0.00013 0.85930 A28 0.76092 0.00000 0.00000 -0.00015 -0.00015 0.76077 A29 2.07480 -0.00001 0.00000 -0.00006 -0.00006 2.07474 A30 2.07690 0.00000 0.00000 0.00018 0.00018 2.07707 A31 1.46237 0.00000 0.00000 -0.00021 -0.00021 1.46216 A32 2.22273 0.00000 0.00000 -0.00045 -0.00045 2.22228 A33 1.98642 0.00000 0.00000 0.00010 0.00010 1.98651 A34 2.14050 0.00001 0.00000 0.00042 0.00042 2.14092 A35 1.43504 0.00001 0.00000 0.00065 0.00065 1.43568 A36 2.28812 -0.00001 0.00000 -0.00049 -0.00049 2.28763 A37 1.49325 0.00000 0.00000 -0.00028 -0.00028 1.49297 A38 1.52032 -0.00001 0.00000 -0.00051 -0.00051 1.51981 A39 0.85943 0.00000 0.00000 -0.00013 -0.00013 0.85930 A40 0.85174 0.00000 0.00000 -0.00005 -0.00005 0.85169 A41 0.76092 0.00000 0.00000 -0.00015 -0.00015 0.76077 A42 0.93501 0.00000 0.00000 -0.00012 -0.00012 0.93489 A43 1.03788 -0.00001 0.00000 -0.00027 -0.00027 1.03761 A44 1.90822 0.00001 0.00000 0.00141 0.00140 1.90962 A45 1.67938 0.00000 0.00000 0.00005 0.00005 1.67943 A46 1.03788 -0.00001 0.00000 -0.00027 -0.00027 1.03761 A47 0.95692 -0.00001 0.00000 -0.00041 -0.00041 0.95651 A48 1.51373 0.00001 0.00000 0.00147 0.00147 1.51520 A49 1.86644 0.00000 0.00000 -0.00004 -0.00004 1.86640 A50 1.90820 0.00001 0.00000 0.00143 0.00143 1.90962 A51 1.67939 0.00000 0.00000 0.00004 0.00004 1.67943 A52 1.51370 0.00001 0.00000 0.00150 0.00150 1.51520 A53 1.86644 0.00000 0.00000 -0.00004 -0.00004 1.86640 A54 2.06240 0.00001 0.00000 0.00043 0.00043 2.06283 A55 2.06240 0.00001 0.00000 0.00043 0.00043 2.06283 A56 2.10329 0.00000 0.00000 -0.00015 -0.00015 2.10314 A57 0.85165 0.00000 0.00000 0.00004 0.00004 0.85169 A58 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A59 1.46222 0.00000 0.00000 -0.00006 -0.00006 1.46216 A60 2.28769 0.00000 0.00000 -0.00006 -0.00006 2.28763 A61 0.76088 0.00000 0.00000 -0.00011 -0.00011 0.76077 A62 2.22245 0.00000 0.00000 -0.00018 -0.00018 2.22228 A63 1.52006 -0.00001 0.00000 -0.00025 -0.00025 1.51981 A64 1.43543 0.00001 0.00000 0.00025 0.00025 1.43568 A65 1.49279 0.00000 0.00000 0.00019 0.00019 1.49297 A66 2.14092 0.00001 0.00000 0.00000 0.00000 2.14092 A67 2.07691 0.00000 0.00000 0.00016 0.00016 2.07707 A68 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A69 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98651 A70 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A71 0.85165 0.00000 0.00000 0.00004 0.00004 0.85169 A72 1.46223 0.00000 0.00000 -0.00007 -0.00007 1.46216 A73 2.28770 0.00000 0.00000 -0.00007 -0.00007 2.28763 A74 0.76088 0.00000 0.00000 -0.00010 -0.00010 0.76077 A75 2.14092 0.00001 0.00000 0.00000 0.00000 2.14092 A76 1.49282 0.00000 0.00000 0.00015 0.00015 1.49297 A77 2.22244 0.00000 0.00000 -0.00016 -0.00016 2.22228 A78 1.43545 0.00001 0.00000 0.00023 0.00023 1.43568 A79 1.52004 -0.00001 0.00000 -0.00023 -0.00023 1.51981 A80 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A81 2.07692 0.00000 0.00000 0.00016 0.00016 2.07707 A82 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98651 D1 0.31729 -0.00002 0.00000 -0.00172 -0.00172 0.31557 D2 2.87232 -0.00002 0.00000 -0.00128 -0.00128 2.87104 D3 -2.02288 -0.00001 0.00000 -0.00108 -0.00108 -2.02396 D4 -1.61161 -0.00001 0.00000 -0.00070 -0.00070 -1.61230 D5 3.10260 0.00000 0.00000 0.00008 0.00008 3.10268 D6 -0.62555 0.00000 0.00000 0.00052 0.00052 -0.62503 D7 0.76244 0.00001 0.00000 0.00072 0.00072 0.76316 D8 1.17371 0.00002 0.00000 0.00111 0.00111 1.17482 D9 2.34010 -0.00001 0.00000 -0.00057 -0.00057 2.33952 D10 -1.38806 -0.00001 0.00000 -0.00013 -0.00013 -1.38819 D11 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D12 0.41120 0.00000 0.00000 0.00045 0.00045 0.41166 D13 1.98443 -0.00001 0.00000 -0.00059 -0.00059 1.98384 D14 -1.74372 -0.00001 0.00000 -0.00015 -0.00015 -1.74388 D15 -0.35573 0.00000 0.00000 0.00005 0.00005 -0.35568 D16 0.05554 0.00000 0.00000 0.00043 0.00043 0.05597 D17 -2.87235 0.00002 0.00000 0.00132 0.00132 -2.87104 D18 -0.31731 0.00002 0.00000 0.00175 0.00175 -0.31557 D19 2.02287 0.00001 0.00000 0.00108 0.00108 2.02396 D20 1.61155 0.00001 0.00000 0.00076 0.00076 1.61230 D21 0.62552 0.00000 0.00000 -0.00049 -0.00049 0.62503 D22 -3.10263 0.00000 0.00000 -0.00006 -0.00006 -3.10268 D23 -0.76244 -0.00001 0.00000 -0.00072 -0.00072 -0.76316 D24 -1.17377 -0.00002 0.00000 -0.00105 -0.00105 -1.17482 D25 1.38800 0.00001 0.00000 0.00019 0.00019 1.38819 D26 -2.34014 0.00001 0.00000 0.00062 0.00062 -2.33952 D27 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D28 -0.41128 0.00000 0.00000 -0.00037 -0.00037 -0.41166 D29 1.74365 0.00001 0.00000 0.00022 0.00022 1.74388 D30 -1.98449 0.00001 0.00000 0.00065 0.00065 -1.98384 D31 0.35570 0.00000 0.00000 -0.00001 -0.00001 0.35568 D32 -0.05563 0.00000 0.00000 -0.00034 -0.00034 -0.05597 D33 1.43449 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FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 15:34:58 2012.