Entering Link 1 = C:\G09W\l1.exe PID= 2012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Feb-2011 ****************************************** %chk=Z:\Module 3\Chair_TS_Guess_opt_frozen2_mr308.chk --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 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=1,11=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=1,11=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; -------------------------------- chair_ts_guess_opt_frozen2_mr308 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44039 0.00002 -0.30456 H 1.80533 -0.00002 -1.31678 C 1.07033 1.20813 0.2537 H 1.35865 2.12904 -0.21837 H 0.89511 1.27549 1.31004 C 1.07046 -1.20794 0.25381 H 0.89491 -1.27526 1.31009 H 1.35833 -2.12897 -0.21829 H -1.35819 -2.12916 0.21818 C -1.0702 -1.20807 -0.25371 H -0.89384 -1.27545 -1.30986 C -1.4407 -0.00014 0.30439 H -1.80629 -0.00026 1.31637 C -1.07037 1.20803 -0.25359 H -0.89441 1.2755 -1.3098 H -1.35907 2.12892 0.21826 The following ModRedundant input section has been read: B 6 10 D B 3 14 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) 1.3812 estimate D2E/DX2 ! ! R4 R(1,10) 2.7866 estimate D2E/DX2 ! ! R5 R(1,11) 2.8436 estimate D2E/DX2 ! ! R6 R(1,14) 2.7867 estimate D2E/DX2 ! ! R7 R(1,15) 2.844 estimate D2E/DX2 ! ! R8 R(3,4) 1.0743 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,12) 2.7871 estimate D2E/DX2 ! ! R11 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,15) 2.5118 estimate D2E/DX2 ! ! R13 R(3,16) 2.5983 estimate D2E/DX2 ! ! R14 R(4,14) 2.598 estimate D2E/DX2 ! ! R15 R(5,12) 2.8451 estimate D2E/DX2 ! ! R16 R(5,14) 2.5125 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) 2.5977 estimate D2E/DX2 ! ! R20 R(6,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,11) 2.5116 estimate D2E/DX2 ! ! R22 R(6,12) 2.787 estimate D2E/DX2 ! ! R23 R(7,10) 2.5123 estimate D2E/DX2 ! ! R24 R(7,12) 2.8447 estimate D2E/DX2 ! ! R25 R(8,10) 2.5975 estimate D2E/DX2 ! ! R26 R(9,10) 1.0743 estimate D2E/DX2 ! ! R27 R(10,11) 1.0729 estimate D2E/DX2 ! ! R28 R(10,12) 1.3812 estimate D2E/DX2 ! ! R29 R(12,13) 1.076 estimate D2E/DX2 ! ! R30 R(12,14) 1.3814 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) 118.1048 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1053 estimate D2E/DX2 ! ! A3 A(2,1,10) 108.8277 estimate D2E/DX2 ! ! A4 A(2,1,11) 86.8943 estimate D2E/DX2 ! ! A5 A(2,1,14) 108.8328 estimate D2E/DX2 ! ! A6 A(2,1,15) 86.9019 estimate D2E/DX2 ! ! A7 A(3,1,6) 121.9886 estimate D2E/DX2 ! ! A8 A(3,1,10) 97.4943 estimate D2E/DX2 ! ! A9 A(3,1,11) 108.3763 estimate D2E/DX2 ! ! A10 A(6,1,14) 97.4936 estimate D2E/DX2 ! ! A11 A(6,1,15) 108.375 estimate D2E/DX2 ! ! A12 A(10,1,14) 51.3813 estimate D2E/DX2 ! ! A13 A(10,1,15) 57.4014 estimate D2E/DX2 ! ! A14 A(11,1,14) 57.4062 estimate D2E/DX2 ! ! A15 A(11,1,15) 53.2958 estimate D2E/DX2 ! ! A16 A(1,3,4) 120.0161 estimate D2E/DX2 ! ! A17 A(1,3,5) 119.7731 estimate D2E/DX2 ! ! A18 A(1,3,12) 82.505 estimate D2E/DX2 ! ! A19 A(1,3,16) 123.7046 estimate D2E/DX2 ! ! A20 A(4,3,5) 115.0027 estimate D2E/DX2 ! ! A21 A(4,3,12) 128.4213 estimate D2E/DX2 ! ! A22 A(4,3,15) 85.033 estimate D2E/DX2 ! ! A23 A(4,3,16) 86.6265 estimate D2E/DX2 ! ! A24 A(5,3,15) 118.9096 estimate D2E/DX2 ! ! A25 A(5,3,16) 80.7051 estimate D2E/DX2 ! ! A26 A(12,3,15) 47.0175 estimate D2E/DX2 ! ! A27 A(12,3,16) 46.4875 estimate D2E/DX2 ! ! A28 A(15,3,16) 41.4661 estimate D2E/DX2 ! ! A29 A(1,6,7) 119.7816 estimate D2E/DX2 ! ! A30 A(1,6,8) 120.0257 estimate D2E/DX2 ! ! A31 A(1,6,9) 123.7092 estimate D2E/DX2 ! ! A32 A(1,6,12) 82.5097 estimate D2E/DX2 ! ! A33 A(7,6,8) 115.0062 estimate D2E/DX2 ! ! A34 A(7,6,9) 80.693 estimate D2E/DX2 ! ! A35 A(7,6,11) 118.9002 estimate D2E/DX2 ! ! A36 A(8,6,9) 86.5867 estimate D2E/DX2 ! ! A37 A(8,6,11) 85.0051 estimate D2E/DX2 ! ! A38 A(8,6,12) 128.3878 estimate D2E/DX2 ! ! A39 A(9,6,11) 41.4738 estimate D2E/DX2 ! ! A40 A(9,6,12) 46.4923 estimate D2E/DX2 ! ! A41 A(11,6,12) 47.0199 estimate D2E/DX2 ! ! A42 A(1,10,7) 47.0182 estimate D2E/DX2 ! ! A43 A(1,10,8) 46.4974 estimate D2E/DX2 ! ! A44 A(1,10,9) 128.4091 estimate D2E/DX2 ! ! A45 A(1,10,12) 82.5249 estimate D2E/DX2 ! ! A46 A(7,10,8) 41.472 estimate D2E/DX2 ! ! A47 A(7,10,9) 85.0282 estimate D2E/DX2 ! ! A48 A(7,10,11) 118.8481 estimate D2E/DX2 ! ! A49 A(8,10,9) 86.5988 estimate D2E/DX2 ! ! A50 A(8,10,11) 80.6464 estimate D2E/DX2 ! ! A51 A(8,10,12) 123.7329 estimate D2E/DX2 ! ! A52 A(9,10,11) 115.0012 estimate D2E/DX2 ! ! A53 A(9,10,12) 120.0281 estimate D2E/DX2 ! ! A54 A(11,10,12) 119.7867 estimate D2E/DX2 ! ! A55 A(3,12,6) 51.3733 estimate D2E/DX2 ! ! A56 A(3,12,7) 57.3871 estimate D2E/DX2 ! ! A57 A(3,12,10) 97.4758 estimate D2E/DX2 ! ! A58 A(3,12,13) 108.861 estimate D2E/DX2 ! ! A59 A(5,12,6) 57.3829 estimate D2E/DX2 ! ! A60 A(5,12,7) 53.2693 estimate D2E/DX2 ! ! A61 A(5,12,10) 108.3426 estimate D2E/DX2 ! ! A62 A(5,12,13) 86.9367 estimate D2E/DX2 ! ! A63 A(6,12,13) 108.8546 estimate D2E/DX2 ! ! A64 A(6,12,14) 97.4778 estimate D2E/DX2 ! ! A65 A(7,12,13) 86.9283 estimate D2E/DX2 ! ! A66 A(7,12,14) 108.3445 estimate D2E/DX2 ! ! A67 A(10,12,13) 118.1035 estimate D2E/DX2 ! ! A68 A(10,12,14) 121.9881 estimate D2E/DX2 ! ! A69 A(13,12,14) 118.1053 estimate D2E/DX2 ! ! A70 A(1,14,4) 46.4927 estimate D2E/DX2 ! ! A71 A(1,14,5) 47.016 estimate D2E/DX2 ! ! A72 A(1,14,12) 82.5188 estimate D2E/DX2 ! ! A73 A(1,14,16) 128.4454 estimate D2E/DX2 ! ! A74 A(4,14,5) 41.4654 estimate D2E/DX2 ! ! A75 A(4,14,12) 123.7272 estimate D2E/DX2 ! ! A76 A(4,14,15) 80.6608 estimate D2E/DX2 ! ! A77 A(4,14,16) 86.6414 estimate D2E/DX2 ! ! A78 A(5,14,15) 118.861 estimate D2E/DX2 ! ! A79 A(5,14,16) 85.0588 estimate D2E/DX2 ! ! A80 A(12,14,15) 119.7771 estimate D2E/DX2 ! ! A81 A(12,14,16) 120.0187 estimate D2E/DX2 ! ! A82 A(15,14,16) 114.9969 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.3271 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.5625 estimate D2E/DX2 ! ! D3 D(2,1,3,12) 116.054 estimate D2E/DX2 ! ! D4 D(2,1,3,16) 93.3513 estimate D2E/DX2 ! ! D5 D(6,1,3,4) -178.7456 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 28.019 estimate D2E/DX2 ! ! D7 D(6,1,3,12) -48.3645 estimate D2E/DX2 ! ! D8 D(6,1,3,16) -71.0673 estimate D2E/DX2 ! ! D9 D(10,1,3,4) -130.3844 estimate D2E/DX2 ! ! D10 D(10,1,3,5) 76.3801 estimate D2E/DX2 ! ! D11 D(10,1,3,12) -0.0033 estimate D2E/DX2 ! ! D12 D(10,1,3,16) -22.7061 estimate D2E/DX2 ! ! D13 D(11,1,3,4) -110.7975 estimate D2E/DX2 ! ! D14 D(11,1,3,5) 95.967 estimate D2E/DX2 ! ! D15 D(11,1,3,12) 19.5836 estimate D2E/DX2 ! ! D16 D(11,1,3,16) -3.1192 estimate D2E/DX2 ! ! D17 D(2,1,6,7) 167.5826 estimate D2E/DX2 ! ! D18 D(2,1,6,8) 14.2942 estimate D2E/DX2 ! ! D19 D(2,1,6,9) -93.3383 estimate D2E/DX2 ! ! D20 D(2,1,6,12) -116.0529 estimate D2E/DX2 ! ! D21 D(3,1,6,7) -27.9989 estimate D2E/DX2 ! ! D22 D(3,1,6,8) 178.7127 estimate D2E/DX2 ! ! D23 D(3,1,6,9) 71.0802 estimate D2E/DX2 ! ! D24 D(3,1,6,12) 48.3656 estimate D2E/DX2 ! ! D25 D(14,1,6,7) -76.3541 estimate D2E/DX2 ! ! D26 D(14,1,6,8) 130.3576 estimate D2E/DX2 ! ! D27 D(14,1,6,9) 22.725 estimate D2E/DX2 ! ! D28 D(14,1,6,12) 0.0105 estimate D2E/DX2 ! ! D29 D(15,1,6,7) -95.9384 estimate D2E/DX2 ! ! D30 D(15,1,6,8) 110.7733 estimate D2E/DX2 ! ! D31 D(15,1,6,9) 3.1407 estimate D2E/DX2 ! ! D32 D(15,1,6,12) -19.5738 estimate D2E/DX2 ! ! D33 D(2,1,10,7) 141.2863 estimate D2E/DX2 ! ! D34 D(2,1,10,8) 83.1292 estimate D2E/DX2 ! ! D35 D(2,1,10,9) 114.1663 estimate D2E/DX2 ! ! D36 D(2,1,10,12) -123.1451 estimate D2E/DX2 ! ! D37 D(3,1,10,7) -95.5618 estimate D2E/DX2 ! ! D38 D(3,1,10,8) -153.7189 estimate D2E/DX2 ! ! D39 D(3,1,10,9) -122.6818 estimate D2E/DX2 ! ! D40 D(3,1,10,12) 0.0067 estimate D2E/DX2 ! ! D41 D(14,1,10,7) -119.2662 estimate D2E/DX2 ! ! D42 D(14,1,10,8) -177.4234 estimate D2E/DX2 ! ! D43 D(14,1,10,9) -146.3862 estimate D2E/DX2 ! ! D44 D(14,1,10,12) -23.6977 estimate D2E/DX2 ! ! D45 D(15,1,10,7) -145.3218 estimate D2E/DX2 ! ! D46 D(15,1,10,8) 156.5211 estimate D2E/DX2 ! ! D47 D(15,1,10,9) -172.4418 estimate D2E/DX2 ! ! D48 D(15,1,10,12) -49.7532 estimate D2E/DX2 ! ! D49 D(2,1,14,4) -83.1309 estimate D2E/DX2 ! ! D50 D(2,1,14,5) -141.282 estimate D2E/DX2 ! ! D51 D(2,1,14,12) 123.1329 estimate D2E/DX2 ! ! D52 D(2,1,14,16) -114.1836 estimate D2E/DX2 ! ! D53 D(6,1,14,4) 153.7151 estimate D2E/DX2 ! ! D54 D(6,1,14,5) 95.564 estimate D2E/DX2 ! ! D55 D(6,1,14,12) -0.0212 estimate D2E/DX2 ! ! D56 D(6,1,14,16) 122.6624 estimate D2E/DX2 ! ! D57 D(10,1,14,4) 177.4323 estimate D2E/DX2 ! ! D58 D(10,1,14,5) 119.2812 estimate D2E/DX2 ! ! D59 D(10,1,14,12) 23.696 estimate D2E/DX2 ! ! D60 D(10,1,14,16) 146.3795 estimate D2E/DX2 ! ! D61 D(11,1,14,4) -156.5115 estimate D2E/DX2 ! ! D62 D(11,1,14,5) 145.3374 estimate D2E/DX2 ! ! D63 D(11,1,14,12) 49.7522 estimate D2E/DX2 ! ! D64 D(11,1,14,16) 172.4358 estimate D2E/DX2 ! ! D65 D(1,3,12,6) 23.7118 estimate D2E/DX2 ! ! D66 D(1,3,12,7) 49.7677 estimate D2E/DX2 ! ! D67 D(1,3,12,10) 0.0067 estimate D2E/DX2 ! ! D68 D(1,3,12,13) 123.1606 estimate D2E/DX2 ! ! D69 D(4,3,12,6) 146.3716 estimate D2E/DX2 ! ! D70 D(4,3,12,7) 172.4275 estimate D2E/DX2 ! ! D71 D(4,3,12,10) 122.6665 estimate D2E/DX2 ! ! D72 D(4,3,12,13) -114.1796 estimate D2E/DX2 ! ! D73 D(15,3,12,6) 119.2798 estimate D2E/DX2 ! ! D74 D(15,3,12,7) 145.3358 estimate D2E/DX2 ! ! D75 D(15,3,12,10) 95.5748 estimate D2E/DX2 ! ! D76 D(15,3,12,13) -141.2713 estimate D2E/DX2 ! ! D77 D(16,3,12,6) 177.4338 estimate D2E/DX2 ! ! D78 D(16,3,12,7) -156.5102 estimate D2E/DX2 ! ! D79 D(16,3,12,10) 153.7288 estimate D2E/DX2 ! ! D80 D(16,3,12,13) -83.1174 estimate D2E/DX2 ! ! D81 D(14,3,15,1) -115.6187 estimate D2E/DX2 ! ! D82 D(3,5,12,14) -54.2735 estimate D2E/DX2 ! ! D83 D(10,6,11,1) 115.6283 estimate D2E/DX2 ! ! D84 D(1,6,12,3) -23.7135 estimate D2E/DX2 ! ! D85 D(1,6,12,5) -49.7691 estimate D2E/DX2 ! ! D86 D(1,6,12,13) -123.1756 estimate D2E/DX2 ! ! D87 D(1,6,12,14) -0.0211 estimate D2E/DX2 ! ! D88 D(8,6,12,3) -146.3783 estimate D2E/DX2 ! ! D89 D(8,6,12,5) -172.4338 estimate D2E/DX2 ! ! D90 D(8,6,12,13) 114.1596 estimate D2E/DX2 ! ! D91 D(8,6,12,14) -122.6859 estimate D2E/DX2 ! ! D92 D(9,6,12,3) -177.4254 estimate D2E/DX2 ! ! D93 D(9,6,12,5) 156.5191 estimate D2E/DX2 ! ! D94 D(9,6,12,13) 83.1125 estimate D2E/DX2 ! ! D95 D(9,6,12,14) -153.733 estimate D2E/DX2 ! ! D96 D(11,6,12,3) -119.2639 estimate D2E/DX2 ! ! D97 D(11,6,12,5) -145.3194 estimate D2E/DX2 ! ! D98 D(11,6,12,13) 141.274 estimate D2E/DX2 ! ! D99 D(11,6,12,14) -95.5715 estimate D2E/DX2 ! ! D100 D(6,7,10,12) -115.6352 estimate D2E/DX2 ! ! D101 D(1,10,12,3) -0.0033 estimate D2E/DX2 ! ! D102 D(1,10,12,5) -19.5867 estimate D2E/DX2 ! ! D103 D(1,10,12,13) -116.0882 estimate D2E/DX2 ! ! D104 D(1,10,12,14) 48.3229 estimate D2E/DX2 ! ! D105 D(8,10,12,3) 22.7082 estimate D2E/DX2 ! ! D106 D(8,10,12,5) 3.1248 estimate D2E/DX2 ! ! D107 D(8,10,12,13) -93.3766 estimate D2E/DX2 ! ! D108 D(8,10,12,14) 71.0344 estimate D2E/DX2 ! ! D109 D(9,10,12,3) 130.38 estimate D2E/DX2 ! ! D110 D(9,10,12,5) 110.7966 estimate D2E/DX2 ! ! D111 D(9,10,12,13) 14.2952 estimate D2E/DX2 ! ! D112 D(9,10,12,14) 178.7062 estimate D2E/DX2 ! ! D113 D(11,10,12,3) -76.3266 estimate D2E/DX2 ! ! D114 D(11,10,12,5) -95.9099 estimate D2E/DX2 ! ! D115 D(11,10,12,13) 167.5886 estimate D2E/DX2 ! ! D116 D(11,10,12,14) -28.0004 estimate D2E/DX2 ! ! D117 D(6,12,14,1) 0.0105 estimate D2E/DX2 ! ! D118 D(6,12,14,4) -22.6886 estimate D2E/DX2 ! ! D119 D(6,12,14,15) 76.355 estimate D2E/DX2 ! ! D120 D(6,12,14,16) -130.4093 estimate D2E/DX2 ! ! D121 D(7,12,14,1) 19.5964 estimate D2E/DX2 ! ! D122 D(7,12,14,4) -3.1027 estimate D2E/DX2 ! ! D123 D(7,12,14,15) 95.9409 estimate D2E/DX2 ! ! D124 D(7,12,14,16) -110.8233 estimate D2E/DX2 ! ! D125 D(10,12,14,1) -48.3212 estimate D2E/DX2 ! ! D126 D(10,12,14,4) -71.0203 estimate D2E/DX2 ! ! D127 D(10,12,14,15) 28.0233 estimate D2E/DX2 ! ! D128 D(10,12,14,16) -178.7409 estimate D2E/DX2 ! ! D129 D(13,12,14,1) 116.0896 estimate D2E/DX2 ! ! D130 D(13,12,14,4) 93.3905 estimate D2E/DX2 ! ! D131 D(13,12,14,15) -167.5659 estimate D2E/DX2 ! ! D132 D(13,12,14,16) -14.3301 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 1.440386 0.000024 -0.304565 2 1 0 1.805329 -0.000021 -1.316778 3 6 0 1.070328 1.208128 0.253695 4 1 0 1.358649 2.129038 -0.218367 5 1 0 0.895113 1.275486 1.310041 6 6 0 1.070465 -1.207943 0.253808 7 1 0 0.894910 -1.275259 1.310091 8 1 0 1.358332 -2.128971 -0.218289 9 1 0 -1.358194 -2.129155 0.218178 10 6 0 -1.070199 -1.208067 -0.253715 11 1 0 -0.893838 -1.275450 -1.309856 12 6 0 -1.440701 -0.000139 0.304393 13 1 0 -1.806290 -0.000256 1.316368 14 6 0 -1.070366 1.208025 -0.253591 15 1 0 -0.894413 1.275496 -1.309803 16 1 0 -1.359071 2.128920 0.218259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381345 2.113347 0.000000 4 H 2.132325 2.436991 1.074265 0.000000 5 H 2.128633 3.058690 1.072895 1.810924 0.000000 6 C 1.381234 2.113253 2.416072 3.382520 2.704403 7 H 2.128616 3.058682 2.704433 3.760382 2.550745 8 H 2.132322 2.436989 3.382595 4.258010 3.760411 9 H 3.555098 4.110618 4.127523 5.069913 4.226244 10 C 2.786595 3.295170 3.267618 4.127569 3.532113 11 H 2.843598 2.985343 3.531403 4.225587 4.070809 12 C 2.944740 3.628348 2.787068 3.555704 2.845097 13 H 3.628819 4.469591 3.296118 4.111707 2.987496 14 C 2.786708 3.295355 2.199980 2.598003 2.512489 15 H 2.844050 2.985900 2.511826 2.645005 3.172693 16 H 3.555630 4.111223 2.598286 2.752570 2.646069 6 7 8 9 10 6 C 0.000000 7 H 1.072887 0.000000 8 H 1.074260 1.810948 0.000000 9 H 2.597747 2.645353 2.751367 0.000000 10 C 2.200005 2.512301 2.597515 1.074256 0.000000 11 H 2.511591 3.172341 2.644294 1.810892 1.072883 12 C 2.786989 2.844721 3.555237 2.132358 1.381249 13 H 3.295946 2.986996 4.111135 2.437010 2.113243 14 C 3.267647 3.531871 4.127392 3.382630 2.416093 15 H 3.531727 4.070856 4.225714 3.760515 2.704498 16 H 4.127780 4.226223 5.069960 4.258075 3.382557 11 12 13 14 15 11 H 0.000000 12 C 2.128680 0.000000 13 H 3.058715 1.075987 0.000000 14 C 2.704535 1.381360 2.113362 0.000000 15 H 2.550946 2.128686 3.058731 1.072892 0.000000 16 H 3.760494 2.132363 2.437055 1.074263 1.810860 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 1.440386 0.000024 -0.304565 2 1 0 1.805329 -0.000021 -1.316778 3 6 0 1.070328 1.208128 0.253695 4 1 0 1.358649 2.129038 -0.218367 5 1 0 0.895113 1.275486 1.310041 6 6 0 1.070465 -1.207943 0.253808 7 1 0 0.894910 -1.275259 1.310091 8 1 0 1.358332 -2.128971 -0.218289 9 1 0 -1.358194 -2.129155 0.218178 10 6 0 -1.070199 -1.208067 -0.253715 11 1 0 -0.893838 -1.275450 -1.309856 12 6 0 -1.440701 -0.000139 0.304393 13 1 0 -1.806290 -0.000256 1.316368 14 6 0 -1.070366 1.208025 -0.253591 15 1 0 -0.894413 1.275496 -1.309803 16 1 0 -1.359071 2.128920 0.218259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618677 3.6634525 2.3297069 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7156561332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615185211 A.U. after 11 cycles Convg = 0.4372D-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 -- -11.17051 -11.16985 -11.16960 -11.16936 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08954 -1.03945 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74715 -0.65313 -0.63690 -0.60336 Alpha occ. eigenvalues -- -0.57888 -0.52959 -0.51244 -0.50429 -0.49623 Alpha occ. eigenvalues -- -0.47961 -0.30271 -0.30055 Alpha virt. eigenvalues -- 0.15805 0.16892 0.28174 0.28803 0.31314 Alpha virt. eigenvalues -- 0.31988 0.32731 0.32983 0.37696 0.38184 Alpha virt. eigenvalues -- 0.38746 0.38749 0.41746 0.53952 0.54002 Alpha virt. eigenvalues -- 0.58231 0.58638 0.87525 0.88094 0.88589 Alpha virt. eigenvalues -- 0.93202 0.98209 0.99656 1.06220 1.07156 Alpha virt. eigenvalues -- 1.07210 1.08354 1.11639 1.13276 1.18316 Alpha virt. eigenvalues -- 1.24287 1.30023 1.30349 1.31623 1.33881 Alpha virt. eigenvalues -- 1.34748 1.38114 1.40386 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46194 1.51033 1.60804 1.64802 1.65603 Alpha virt. eigenvalues -- 1.75861 1.86369 1.97220 2.23376 2.26221 Alpha virt. eigenvalues -- 2.66204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272940 0.405904 0.441176 -0.046146 -0.051652 0.441315 2 H 0.405904 0.464131 -0.040879 -0.002141 0.002193 -0.040891 3 C 0.441176 -0.040879 5.304022 0.389707 0.397119 -0.105968 4 H -0.046146 -0.002141 0.389707 0.471022 -0.023617 0.003065 5 H -0.051652 0.002193 0.397119 -0.023617 0.469635 0.000592 6 C 0.441315 -0.040891 -0.105968 0.003065 0.000592 5.304169 7 H -0.051643 0.002193 0.000591 -0.000016 0.001808 0.397131 8 H -0.046143 -0.002140 0.003064 -0.000058 -0.000016 0.389710 9 H 0.000515 -0.000007 0.000123 0.000000 -0.000005 -0.006558 10 C -0.036292 0.000131 -0.016840 0.000124 0.000322 0.096249 11 H -0.003766 0.000264 0.000323 -0.000005 0.000002 -0.011891 12 C -0.038416 0.000025 -0.036243 0.000513 -0.003747 -0.036247 13 H 0.000024 0.000003 0.000132 -0.000007 0.000262 0.000131 14 C -0.036283 0.000132 0.096501 -0.006568 -0.011857 -0.016838 15 H -0.003761 0.000264 -0.011889 -0.000245 0.000524 0.000322 16 H 0.000514 -0.000007 -0.006555 -0.000046 -0.000245 0.000123 7 8 9 10 11 12 1 C -0.051643 -0.046143 0.000515 -0.036292 -0.003766 -0.038416 2 H 0.002193 -0.002140 -0.000007 0.000131 0.000264 0.000025 3 C 0.000591 0.003064 0.000123 -0.016840 0.000323 -0.036243 4 H -0.000016 -0.000058 0.000000 0.000124 -0.000005 0.000513 5 H 0.001808 -0.000016 -0.000005 0.000322 0.000002 -0.003747 6 C 0.397131 0.389710 -0.006558 0.096249 -0.011891 -0.036247 7 H 0.469589 -0.023612 -0.000246 -0.011858 0.000524 -0.003751 8 H -0.023612 0.470984 -0.000047 -0.006569 -0.000246 0.000514 9 H -0.000246 -0.000047 0.470975 0.389711 -0.023619 -0.046132 10 C -0.011858 -0.006569 0.389711 5.304142 0.397134 0.441329 11 H 0.000524 -0.000246 -0.023619 0.397134 0.469619 -0.051636 12 C -0.003751 0.000514 -0.046132 0.441329 -0.051636 5.272809 13 H 0.000263 -0.000007 -0.002140 -0.040893 0.002193 0.405906 14 C 0.000322 0.000124 0.003063 -0.105951 0.000594 0.441188 15 H 0.000002 -0.000005 -0.000016 0.000594 0.001807 -0.051647 16 H -0.000005 0.000000 -0.000058 0.003064 -0.000016 -0.046135 13 14 15 16 1 C 0.000024 -0.036283 -0.003761 0.000514 2 H 0.000003 0.000132 0.000264 -0.000007 3 C 0.000132 0.096501 -0.011889 -0.006555 4 H -0.000007 -0.006568 -0.000245 -0.000046 5 H 0.000262 -0.011857 0.000524 -0.000245 6 C 0.000131 -0.016838 0.000322 0.000123 7 H 0.000263 0.000322 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 H -0.002140 0.003063 -0.000016 -0.000058 10 C -0.040893 -0.105951 0.000594 0.003064 11 H 0.002193 0.000594 0.001807 -0.000016 12 C 0.405906 0.441188 -0.051647 -0.046135 13 H 0.464128 -0.040877 0.002193 -0.002141 14 C -0.040877 5.303989 0.397122 0.389707 15 H 0.002193 0.397122 0.469668 -0.023626 16 H -0.002141 0.389707 -0.023626 0.471015 Mulliken atomic charges: 1 1 C -0.248286 2 H 0.210823 3 C -0.414383 4 H 0.214420 5 H 0.218682 6 C -0.414416 7 H 0.218708 8 H 0.214450 9 H 0.214443 10 C -0.414398 11 H 0.218720 12 C -0.248330 13 H 0.210828 14 C -0.414366 15 H 0.218694 16 H 0.214411 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037463 3 C 0.018719 6 C 0.018742 10 C 0.018765 12 C -0.037501 14 C 0.018739 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.7093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0007 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9630 YY= -35.6234 ZZ= -36.6126 XY= -0.0006 XZ= -1.9142 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2300 YY= 3.1096 ZZ= 2.1204 XY= -0.0006 XZ= -1.9142 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0036 YYY= -0.0061 ZZZ= 0.0007 XYY= 0.0000 XXY= 0.0071 XXZ= 0.0071 XZZ= 0.0046 YZZ= -0.0008 YYZ= -0.0012 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8925 YYYY= -307.8163 ZZZZ= -87.0639 XXXY= -0.0045 XXXZ= -13.6405 YYYX= -0.0017 YYYZ= -0.0010 ZZZX= -2.6036 ZZZY= -0.0003 XXYY= -116.4245 XXZZ= -78.7524 YYZZ= -68.7533 XXYZ= -0.0006 YYXZ= -4.1366 ZZXY= -0.0002 N-N= 2.277156561332D+02 E-N=-9.937045561912D+02 KE= 2.311159860323D+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 0.000121450 0.000010415 0.000052107 2 1 -0.000086938 0.000001584 -0.000027532 3 6 -0.011007446 -0.000012246 -0.002594163 4 1 -0.000023974 0.000011187 0.000015919 5 1 -0.000013652 -0.000003367 0.000002273 6 6 -0.010977052 -0.000006248 -0.002590682 7 1 -0.000002863 0.000006545 0.000005276 8 1 0.000006283 -0.000006299 0.000022264 9 1 -0.000005782 -0.000006310 -0.000012698 10 6 0.010985356 -0.000012700 0.002577225 11 1 -0.000030581 0.000014724 -0.000009930 12 6 -0.000069395 0.000006362 -0.000037123 13 1 0.000082516 0.000004407 0.000028428 14 6 0.011009801 -0.000006942 0.002579793 15 1 -0.000015674 -0.000011649 -0.000006838 16 1 0.000027952 0.000010537 -0.000004317 ------------------------------------------------------------------- Cartesian Forces: Max 0.011009801 RMS 0.003260677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002330115 RMS 0.000462561 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006928 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 1.440322 -0.000015 -0.304593 2 1 0 1.805271 -0.000054 -1.316804 3 6 0 1.070055 1.208166 0.253671 4 1 0 1.358530 2.129169 -0.218434 5 1 0 0.894979 1.275570 1.310117 6 6 0 1.070464 -1.208007 0.253810 7 1 0 0.894920 -1.275315 1.310108 8 1 0 1.358351 -2.129032 -0.218279 9 1 0 -1.358212 -2.129215 0.218166 10 6 0 -1.070197 -1.208130 -0.253718 11 1 0 -0.893848 -1.275505 -1.309875 12 6 0 -1.440636 -0.000177 0.304421 13 1 0 -1.806230 -0.000289 1.316394 14 6 0 -1.070093 1.208071 -0.253564 15 1 0 -0.894286 1.275565 -1.309879 16 1 0 -1.358951 2.129056 0.218328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381470 2.113465 0.000000 4 H 2.132495 2.437126 1.074405 0.000000 5 H 2.128803 3.058849 1.072973 1.811070 0.000000 6 C 1.381250 2.113272 2.416173 3.382711 2.704576 7 H 2.128641 3.058708 2.704517 3.760569 2.550885 8 H 2.132342 2.437015 3.382712 4.258200 3.760587 9 H 3.555076 4.110606 4.127452 5.070024 4.226321 10 C 2.786546 3.295136 3.267509 4.127654 3.532176 11 H 2.843557 2.985309 3.531319 4.225666 4.070902 12 C 2.944626 3.628262 2.786797 3.555674 2.845005 13 H 3.628733 4.469527 3.295870 4.111689 2.987371 14 C 2.786442 3.295112 2.199437 2.597666 2.512203 15 H 2.843958 2.985776 2.511547 2.644820 3.172672 16 H 3.555604 4.111209 2.597952 2.752356 2.645872 6 7 8 9 10 6 C 0.000000 7 H 1.072899 0.000000 8 H 1.074259 1.810957 0.000000 9 H 2.597761 2.645390 2.751399 0.000000 10 C 2.200003 2.512320 2.597530 1.074255 0.000000 11 H 2.511610 3.172381 2.644331 1.810901 1.072896 12 C 2.786941 2.844681 3.555217 2.132379 1.381266 13 H 3.295912 2.986962 4.111123 2.437038 2.113262 14 C 3.267544 3.531792 4.127328 3.382753 2.416201 15 H 3.531783 4.070943 4.225782 3.760675 2.704655 16 H 4.127869 4.226305 5.070075 4.258271 3.382753 11 12 13 14 15 11 H 0.000000 12 C 2.128707 0.000000 13 H 3.058742 1.075987 0.000000 14 C 2.704627 1.381489 2.113480 0.000000 15 H 2.551070 2.128845 3.058881 1.072970 0.000000 16 H 3.760686 2.132537 2.437194 1.074400 1.811016 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 1.440322 0.000009 -0.304593 2 1 0 1.805271 -0.000027 -1.316804 3 6 0 1.070045 1.208188 0.253671 4 1 0 1.358513 2.129192 -0.218434 5 1 0 0.894969 1.275590 1.310116 6 6 0 1.070473 -1.207985 0.253809 7 1 0 0.894930 -1.275295 1.310108 8 1 0 1.358367 -2.129008 -0.218279 9 1 0 -1.358196 -2.129213 0.218166 10 6 0 -1.070188 -1.208126 -0.253718 11 1 0 -0.893838 -1.275499 -1.309875 12 6 0 -1.440637 -0.000175 0.304421 13 1 0 -1.806230 -0.000290 1.316394 14 6 0 -1.070103 1.208075 -0.253564 15 1 0 -0.894296 1.275570 -1.309879 16 1 0 -1.358968 2.129058 0.218328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614850 3.6639612 2.3298318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7148201822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615196832 A.U. after 8 cycles Convg = 0.4298D-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 0.000102292 -0.000022791 0.000105666 2 1 -0.000088644 0.000005481 -0.000025578 3 6 -0.011026747 0.000037229 -0.002617689 4 1 -0.000049235 -0.000075865 0.000062595 5 1 0.000006165 -0.000010985 -0.000052795 6 6 -0.010895840 0.000068084 -0.002598863 7 1 -0.000011290 0.000007365 -0.000007062 8 1 0.000002913 -0.000006535 0.000018267 9 1 -0.000002506 -0.000006408 -0.000008626 10 6 0.010904019 0.000063094 0.002585258 11 1 -0.000022224 0.000015603 0.000002634 12 6 -0.000050151 -0.000024427 -0.000089876 13 1 0.000084245 0.000007843 0.000026691 14 6 0.011029247 0.000033574 0.002601498 15 1 -0.000035058 -0.000016312 0.000048759 16 1 0.000052815 -0.000074949 -0.000050879 ------------------------------------------------------------------- Cartesian Forces: Max 0.011029247 RMS 0.003253205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002318385 RMS 0.000459321 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006926 RMS(Int)= 0.00028403 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440322 0.000061 -0.304594 2 1 0 1.805271 0.000010 -1.316805 3 6 0 1.070326 1.208191 0.253698 4 1 0 1.358667 2.129097 -0.218355 5 1 0 0.895122 1.275544 1.310059 6 6 0 1.070191 -1.207987 0.253783 7 1 0 0.894782 -1.275326 1.310169 8 1 0 1.358212 -2.129107 -0.218356 9 1 0 -1.358074 -2.129291 0.218246 10 6 0 -1.069925 -1.208111 -0.253690 11 1 0 -0.893711 -1.275517 -1.309934 12 6 0 -1.440637 -0.000101 0.304422 13 1 0 -1.806231 -0.000225 1.316395 14 6 0 -1.070365 1.208088 -0.253593 15 1 0 -0.894422 1.275552 -1.309821 16 1 0 -1.359089 2.128980 0.218248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381363 2.113367 0.000000 4 H 2.132346 2.437019 1.074264 0.000000 5 H 2.128662 3.058720 1.072908 1.810933 0.000000 6 C 1.381363 2.113373 2.416177 3.382642 2.704495 7 H 2.128776 3.058833 2.704589 3.760542 2.550869 8 H 2.132496 2.437128 3.382790 4.258205 3.760605 9 H 3.555070 4.110603 4.127611 5.070027 4.226328 10 C 2.786326 3.294923 3.267511 4.127501 3.532033 11 H 2.843505 2.985217 3.531457 4.225654 4.070896 12 C 2.944627 3.628263 2.787020 3.555684 2.845056 13 H 3.628734 4.469529 3.296085 4.111697 2.987463 14 C 2.786661 3.295323 2.199978 2.598017 2.512508 15 H 2.844009 2.985866 2.511845 2.645042 3.172734 16 H 3.555610 4.111213 2.598301 2.752603 2.646105 6 7 8 9 10 6 C 0.000000 7 H 1.072965 0.000000 8 H 1.074400 1.811104 0.000000 9 H 2.597409 2.645168 2.751151 0.000000 10 C 2.199460 2.512021 2.597177 1.074396 0.000000 11 H 2.511310 3.172325 2.644109 1.811048 1.072961 12 C 2.786720 2.844628 3.555210 2.132532 1.381378 13 H 3.295699 2.986870 4.111119 2.437150 2.113363 14 C 3.267541 3.531926 4.127481 3.382826 2.416200 15 H 3.531646 4.070943 4.225797 3.760707 2.704588 16 H 4.127712 4.226290 5.070074 4.258271 3.382679 11 12 13 14 15 11 H 0.000000 12 C 2.128840 0.000000 13 H 3.058867 1.075987 0.000000 14 C 2.704692 1.381378 2.113382 0.000000 15 H 2.551069 2.128714 3.058760 1.072905 0.000000 16 H 3.760654 2.132385 2.437084 1.074261 1.810870 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 -1.440322 -0.000051 -0.304594 2 1 0 -1.805271 0.000000 -1.316805 3 6 0 -1.070325 -1.208180 0.253698 4 1 0 -1.358664 -2.129087 -0.218355 5 1 0 -0.895120 -1.275532 1.310059 6 6 0 -1.070192 1.207998 0.253783 7 1 0 -0.894784 1.275337 1.310169 8 1 0 -1.358214 2.129118 -0.218356 9 1 0 1.358071 2.129305 0.218246 10 6 0 1.069923 1.208125 -0.253690 11 1 0 0.893709 1.275531 -1.309934 12 6 0 1.440637 0.000115 0.304422 13 1 0 1.806231 0.000240 1.316395 14 6 0 1.070366 -1.208075 -0.253593 15 1 0 0.894424 -1.275538 -1.309821 16 1 0 1.359092 -2.128966 0.218248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614806 3.6639614 2.3298317 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7147457923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615196833 A.U. after 12 cycles Convg = 0.5257D-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 0.000101712 0.000042383 0.000106114 2 1 -0.000088733 -0.000001935 -0.000025663 3 6 -0.010925589 -0.000087793 -0.002602319 4 1 -0.000027336 0.000011314 0.000011828 5 1 -0.000021858 -0.000004658 -0.000010946 6 6 -0.010995973 -0.000049706 -0.002614860 7 1 0.000016380 0.000011438 -0.000049750 8 1 -0.000018977 0.000080593 0.000069875 9 1 0.000019503 0.000080630 -0.000060304 10 6 0.011004193 -0.000055881 0.002601641 11 1 -0.000049872 0.000019614 0.000044940 12 6 -0.000049535 0.000038727 -0.000091177 13 1 0.000084317 0.000000824 0.000026576 14 6 0.010927936 -0.000083867 0.002588042 15 1 -0.000007403 -0.000012564 0.000006193 16 1 0.000031236 0.000010879 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.011004193 RMS 0.003253118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002318370 RMS 0.000459306 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 --- -0.02340 0.00451 0.01790 0.01857 0.02063 Eigenvalues --- 0.02529 0.03348 0.03827 0.03858 0.03921 Eigenvalues --- 0.04145 0.04217 0.04434 0.04911 0.04919 Eigenvalues --- 0.05013 0.05090 0.05630 0.05871 0.06178 Eigenvalues --- 0.06546 0.06582 0.06696 0.09429 0.09850 Eigenvalues --- 0.10133 0.10355 0.12325 0.25347 0.25471 Eigenvalues --- 0.25715 0.26697 0.27778 0.28254 0.28819 Eigenvalues --- 0.28831 0.32069 0.32654 0.33176 0.33537 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R19 R14 1 -0.31305 0.31114 -0.23839 -0.23823 0.23716 R13 R16 R21 R23 R12 1 0.23655 0.16310 -0.16109 -0.16107 0.16010 RFO step: Lambda0=1.896922367D-09 Lambda=-5.00862969D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.00852101 RMS(Int)= 0.00010887 Iteration 2 RMS(Cart)= 0.00007587 RMS(Int)= 0.00007459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 -0.00129 -0.00129 2.03204 R2 2.61036 0.00062 0.00000 0.00284 0.00272 2.61309 R3 2.61015 0.00063 0.00000 0.00302 0.00290 2.61306 R4 5.26590 -0.00135 0.00000 -0.07048 -0.07044 5.19547 R5 5.37362 -0.00056 0.00000 -0.03473 -0.03473 5.33890 R6 5.26612 -0.00134 0.00000 -0.07030 -0.07025 5.19587 R7 5.37448 -0.00056 0.00000 -0.03448 -0.03448 5.34000 R8 2.03007 0.00060 0.00000 0.00069 0.00064 2.03071 R9 2.02748 0.00039 0.00000 0.00085 0.00086 2.02834 R10 5.26680 -0.00137 0.00000 -0.07082 -0.07078 5.19602 R11 4.15736 -0.00233 0.00000 -0.10217 -0.10217 4.05518 R12 4.74666 -0.00111 0.00000 -0.05879 -0.05878 4.68788 R13 4.91005 -0.00138 0.00000 -0.07392 -0.07389 4.83616 R14 4.90951 -0.00139 0.00000 -0.07409 -0.07406 4.83546 R15 5.37645 -0.00057 0.00000 -0.03539 -0.03539 5.34107 R16 4.74792 -0.00114 0.00000 -0.05992 -0.05993 4.68798 R17 2.02746 0.00038 0.00000 0.00083 0.00085 2.02831 R18 2.03006 0.00059 0.00000 0.00062 0.00058 2.03064 R19 4.90903 -0.00138 0.00000 -0.07374 -0.07371 4.83532 R20 4.15741 -0.00233 0.00000 -0.10182 -0.10183 4.05558 R21 4.74622 -0.00110 0.00000 -0.05833 -0.05833 4.68789 R22 5.26665 -0.00135 0.00000 -0.07051 -0.07046 5.19619 R23 4.74756 -0.00111 0.00000 -0.05851 -0.05851 4.68905 R24 5.37574 -0.00057 0.00000 -0.03497 -0.03496 5.34078 R25 4.90859 -0.00138 0.00000 -0.07365 -0.07363 4.83496 R26 2.03005 0.00059 0.00000 0.00061 0.00057 2.03062 R27 2.02746 0.00038 0.00000 0.00086 0.00088 2.02833 R28 2.61018 0.00063 0.00000 0.00291 0.00280 2.61298 R29 2.03332 0.00000 0.00000 -0.00123 -0.00123 2.03209 R30 2.61039 0.00063 0.00000 0.00296 0.00285 2.61324 R31 2.02747 0.00039 0.00000 0.00085 0.00087 2.02834 R32 2.03006 0.00058 0.00000 0.00065 0.00060 2.03066 A1 2.06132 0.00003 0.00000 0.00002 0.00000 2.06132 A2 2.06133 0.00003 0.00000 0.00018 0.00016 2.06149 A3 1.89940 0.00004 0.00000 0.00116 0.00115 1.90055 A4 1.51659 -0.00009 0.00000 -0.00243 -0.00241 1.51418 A5 1.89949 0.00005 0.00000 0.00116 0.00116 1.90065 A6 1.51672 -0.00009 0.00000 -0.00241 -0.00238 1.51434 A7 2.12910 -0.00015 0.00000 -0.00505 -0.00520 2.12390 A8 1.70160 -0.00001 0.00000 -0.00334 -0.00332 1.69828 A9 1.89152 0.00000 0.00000 -0.00385 -0.00390 1.88762 A10 1.70158 0.00000 0.00000 -0.00322 -0.00320 1.69839 A11 1.89150 0.00001 0.00000 -0.00369 -0.00374 1.88776 A12 0.89677 0.00044 0.00000 0.01260 0.01269 0.90946 A13 1.00184 0.00042 0.00000 0.01183 0.01185 1.01370 A14 1.00193 0.00042 0.00000 0.01186 0.01189 1.01381 A15 0.93019 0.00032 0.00000 0.00910 0.00907 0.93926 A16 2.09468 -0.00020 0.00000 -0.00805 -0.00820 2.08648 A17 2.09043 -0.00002 0.00000 -0.00147 -0.00173 2.08870 A18 1.43998 0.00001 0.00000 0.00335 0.00332 1.44330 A19 2.15905 0.00039 0.00000 0.01439 0.01446 2.17352 A20 2.00718 -0.00015 0.00000 -0.00718 -0.00754 1.99963 A21 2.24137 0.00051 0.00000 0.01840 0.01848 2.25986 A22 1.48411 0.00010 0.00000 0.00512 0.00512 1.48922 A23 1.51192 0.00014 0.00000 0.00905 0.00903 1.52095 A24 2.07536 0.00061 0.00000 0.02299 0.02298 2.09835 A25 1.40857 0.00024 0.00000 0.01132 0.01127 1.41984 A26 0.82061 0.00039 0.00000 0.01172 0.01178 0.83239 A27 0.81136 0.00041 0.00000 0.01090 0.01099 0.82235 A28 0.72372 0.00035 0.00000 0.00928 0.00930 0.73302 A29 2.09058 -0.00008 0.00000 -0.00239 -0.00267 2.08791 A30 2.09484 -0.00019 0.00000 -0.00798 -0.00812 2.08673 A31 2.15913 0.00038 0.00000 0.01409 0.01416 2.17329 A32 1.44007 0.00000 0.00000 0.00321 0.00318 1.44325 A33 2.00724 -0.00010 0.00000 -0.00649 -0.00684 2.00039 A34 1.40836 0.00028 0.00000 0.01227 0.01225 1.42061 A35 2.07520 0.00064 0.00000 0.02362 0.02364 2.09884 A36 1.51122 0.00015 0.00000 0.00904 0.00903 1.52025 A37 1.48362 0.00011 0.00000 0.00528 0.00527 1.48889 A38 2.24079 0.00052 0.00000 0.01844 0.01852 2.25931 A39 0.72385 0.00035 0.00000 0.00921 0.00924 0.73310 A40 0.81144 0.00041 0.00000 0.01084 0.01093 0.82237 A41 0.82065 0.00039 0.00000 0.01167 0.01173 0.83238 A42 0.82062 0.00039 0.00000 0.01168 0.01173 0.83236 A43 0.81153 0.00041 0.00000 0.01088 0.01097 0.82250 A44 2.24116 0.00052 0.00000 0.01842 0.01850 2.25966 A45 1.44033 0.00000 0.00000 0.00321 0.00319 1.44352 A46 0.72382 0.00035 0.00000 0.00921 0.00924 0.73306 A47 1.48402 0.00011 0.00000 0.00523 0.00523 1.48925 A48 2.07429 0.00064 0.00000 0.02371 0.02373 2.09802 A49 1.51143 0.00015 0.00000 0.00900 0.00899 1.52042 A50 1.40754 0.00029 0.00000 0.01236 0.01234 1.41988 A51 2.15955 0.00038 0.00000 0.01411 0.01418 2.17373 A52 2.00715 -0.00010 0.00000 -0.00648 -0.00684 2.00031 A53 2.09489 -0.00019 0.00000 -0.00807 -0.00821 2.08668 A54 2.09067 -0.00008 0.00000 -0.00233 -0.00261 2.08806 A55 0.89663 0.00044 0.00000 0.01264 0.01273 0.90937 A56 1.00159 0.00042 0.00000 0.01193 0.01195 1.01354 A57 1.70127 0.00000 0.00000 -0.00322 -0.00319 1.69808 A58 1.89998 0.00004 0.00000 0.00113 0.00113 1.90111 A59 1.00152 0.00044 0.00000 0.01225 0.01229 1.01381 A60 0.92972 0.00034 0.00000 0.00956 0.00955 0.93927 A61 1.89094 0.00003 0.00000 -0.00328 -0.00332 1.88761 A62 1.51733 -0.00009 0.00000 -0.00250 -0.00247 1.51486 A63 1.89987 0.00004 0.00000 0.00105 0.00104 1.90091 A64 1.70131 0.00000 0.00000 -0.00312 -0.00310 1.69821 A65 1.51718 -0.00009 0.00000 -0.00254 -0.00252 1.51467 A66 1.89097 0.00001 0.00000 -0.00360 -0.00365 1.88732 A67 2.06129 0.00003 0.00000 0.00017 0.00015 2.06145 A68 2.12909 -0.00014 0.00000 -0.00505 -0.00520 2.12390 A69 2.06133 0.00002 0.00000 0.00007 0.00005 2.06138 A70 0.81145 0.00041 0.00000 0.01085 0.01093 0.82238 A71 0.82058 0.00041 0.00000 0.01194 0.01201 0.83260 A72 1.44022 0.00000 0.00000 0.00314 0.00311 1.44334 A73 2.24179 0.00051 0.00000 0.01841 0.01849 2.26028 A74 0.72371 0.00035 0.00000 0.00919 0.00922 0.73292 A75 2.15945 0.00037 0.00000 0.01414 0.01420 2.17365 A76 1.40780 0.00028 0.00000 0.01221 0.01218 1.41998 A77 1.51218 0.00015 0.00000 0.00913 0.00912 1.52130 A78 2.07452 0.00064 0.00000 0.02373 0.02376 2.09827 A79 1.48456 0.00008 0.00000 0.00483 0.00482 1.48937 A80 2.09051 -0.00009 0.00000 -0.00240 -0.00270 2.08781 A81 2.09472 -0.00018 0.00000 -0.00806 -0.00820 2.08652 A82 2.00707 -0.00010 0.00000 -0.00642 -0.00678 2.00029 D1 -0.25005 -0.00049 0.00000 -0.02234 -0.02229 -0.27235 D2 -2.92452 0.00044 0.00000 0.01990 0.01988 -2.90464 D3 2.02553 0.00006 0.00000 -0.00070 -0.00069 2.02484 D4 1.62929 -0.00015 0.00000 -0.00451 -0.00454 1.62475 D5 -3.11970 -0.00010 0.00000 -0.00189 -0.00185 -3.12155 D6 0.48902 0.00082 0.00000 0.04036 0.04032 0.52934 D7 -0.84412 0.00045 0.00000 0.01976 0.01975 -0.82437 D8 -1.24036 0.00024 0.00000 0.01595 0.01590 -1.22446 D9 -2.27564 -0.00055 0.00000 -0.02154 -0.02150 -2.29713 D10 1.33308 0.00037 0.00000 0.02070 0.02068 1.35376 D11 -0.00006 0.00000 0.00000 0.00010 0.00011 0.00005 D12 -0.39630 -0.00021 0.00000 -0.00371 -0.00374 -0.40004 D13 -1.93378 -0.00040 0.00000 -0.01721 -0.01716 -1.95094 D14 1.67494 0.00053 0.00000 0.02503 0.02501 1.69995 D15 0.34180 0.00015 0.00000 0.00443 0.00444 0.34624 D16 -0.05444 -0.00006 0.00000 0.00062 0.00059 -0.05385 D17 2.92487 -0.00044 0.00000 -0.02017 -0.02014 2.90473 D18 0.24948 0.00049 0.00000 0.02230 0.02226 0.27174 D19 -1.62906 0.00014 0.00000 0.00466 0.00469 -1.62437 D20 -2.02550 -0.00007 0.00000 0.00067 0.00067 -2.02484 D21 -0.48867 -0.00083 0.00000 -0.04065 -0.04060 -0.52927 D22 3.11913 0.00011 0.00000 0.00182 0.00179 3.12092 D23 1.24058 -0.00024 0.00000 -0.01582 -0.01577 1.22481 D24 0.84414 -0.00045 0.00000 -0.01980 -0.01979 0.82435 D25 -1.33263 -0.00038 0.00000 -0.02082 -0.02078 -1.35341 D26 2.27517 0.00056 0.00000 0.02165 0.02161 2.29678 D27 0.39663 0.00021 0.00000 0.00401 0.00405 0.40067 D28 0.00018 0.00000 0.00000 0.00002 0.00002 0.00021 D29 -1.67444 -0.00053 0.00000 -0.02511 -0.02508 -1.69953 D30 1.93336 0.00041 0.00000 0.01736 0.01731 1.95067 D31 0.05482 0.00005 0.00000 -0.00028 -0.00025 0.05456 D32 -0.34163 -0.00015 0.00000 -0.00427 -0.00428 -0.34591 D33 2.46591 -0.00002 0.00000 -0.00228 -0.00229 2.46362 D34 1.45088 -0.00012 0.00000 -0.00400 -0.00402 1.44686 D35 1.99258 0.00002 0.00000 0.00240 0.00243 1.99501 D36 -2.14929 -0.00005 0.00000 0.00098 0.00099 -2.14830 D37 -1.66787 0.00003 0.00000 -0.00347 -0.00349 -1.67136 D38 -2.68290 -0.00007 0.00000 -0.00519 -0.00522 -2.68812 D39 -2.14120 0.00007 0.00000 0.00121 0.00123 -2.13997 D40 0.00012 0.00000 0.00000 -0.00021 -0.00021 -0.00009 D41 -2.08159 0.00010 0.00000 0.00104 0.00106 -2.08052 D42 -3.09662 0.00000 0.00000 -0.00068 -0.00066 -3.09729 D43 -2.55492 0.00014 0.00000 0.00571 0.00578 -2.54914 D44 -0.41360 0.00007 0.00000 0.00429 0.00434 -0.40926 D45 -2.53634 0.00006 0.00000 0.00015 0.00018 -2.53617 D46 2.73181 -0.00004 0.00000 -0.00157 -0.00155 2.73026 D47 -3.00968 0.00010 0.00000 0.00482 0.00489 -3.00478 D48 -0.86836 0.00003 0.00000 0.00340 0.00345 -0.86491 D49 -1.45091 0.00012 0.00000 0.00431 0.00433 -1.44658 D50 -2.46584 0.00004 0.00000 0.00275 0.00276 -2.46308 D51 2.14907 0.00004 0.00000 -0.00098 -0.00100 2.14808 D52 -1.99288 -0.00002 0.00000 -0.00247 -0.00250 -1.99538 D53 2.68283 0.00008 0.00000 0.00526 0.00528 2.68812 D54 1.66791 -0.00001 0.00000 0.00369 0.00372 1.67162 D55 -0.00037 0.00000 0.00000 -0.00004 -0.00004 -0.00041 D56 2.14086 -0.00007 0.00000 -0.00152 -0.00154 2.13932 D57 3.09678 0.00001 0.00000 0.00100 0.00098 3.09776 D58 2.08185 -0.00008 0.00000 -0.00057 -0.00059 2.08126 D59 0.41357 -0.00007 0.00000 -0.00429 -0.00434 0.40923 D60 2.55480 -0.00014 0.00000 -0.00578 -0.00585 2.54896 D61 -2.73164 0.00005 0.00000 0.00190 0.00188 -2.72976 D62 2.53662 -0.00004 0.00000 0.00033 0.00031 2.53693 D63 0.86834 -0.00003 0.00000 -0.00340 -0.00345 0.86489 D64 3.00957 -0.00010 0.00000 -0.00488 -0.00495 3.00462 D65 0.41385 -0.00007 0.00000 -0.00438 -0.00443 0.40942 D66 0.86861 -0.00003 0.00000 -0.00351 -0.00356 0.86505 D67 0.00012 0.00000 0.00000 -0.00021 -0.00021 -0.00009 D68 2.14956 0.00005 0.00000 -0.00118 -0.00119 2.14837 D69 2.55467 -0.00014 0.00000 -0.00569 -0.00576 2.54891 D70 3.00943 -0.00010 0.00000 -0.00482 -0.00489 3.00454 D71 2.14093 -0.00007 0.00000 -0.00153 -0.00154 2.13939 D72 -1.99281 -0.00003 0.00000 -0.00249 -0.00252 -1.99533 D73 2.08183 -0.00009 0.00000 -0.00081 -0.00084 2.08099 D74 2.53659 -0.00005 0.00000 0.00006 0.00003 2.53662 D75 1.66809 -0.00002 0.00000 0.00335 0.00338 1.67147 D76 -2.46565 0.00002 0.00000 0.00239 0.00240 -2.46325 D77 3.09680 0.00001 0.00000 0.00097 0.00095 3.09775 D78 -2.73162 0.00005 0.00000 0.00184 0.00182 -2.72980 D79 2.68307 0.00008 0.00000 0.00514 0.00517 2.68824 D80 -1.45067 0.00012 0.00000 0.00418 0.00419 -1.44648 D81 -2.01793 -0.00008 0.00000 0.00007 0.00001 -2.01792 D82 -0.94725 0.00033 0.00000 0.01111 0.01129 -0.93596 D83 2.01809 0.00007 0.00000 -0.00004 0.00001 2.01811 D84 -0.41388 0.00007 0.00000 0.00440 0.00445 -0.40943 D85 -0.86863 0.00004 0.00000 0.00366 0.00371 -0.86492 D86 -2.14982 -0.00005 0.00000 0.00103 0.00104 -2.14878 D87 -0.00037 0.00000 0.00000 -0.00004 -0.00004 -0.00041 D88 -2.55478 0.00014 0.00000 0.00572 0.00579 -2.54900 D89 -3.00954 0.00011 0.00000 0.00497 0.00505 -3.00449 D90 1.99246 0.00002 0.00000 0.00234 0.00238 1.99484 D91 -2.14127 0.00007 0.00000 0.00128 0.00130 -2.13997 D92 -3.09666 0.00000 0.00000 -0.00062 -0.00060 -3.09726 D93 2.73177 -0.00004 0.00000 -0.00137 -0.00134 2.73043 D94 1.45059 -0.00012 0.00000 -0.00400 -0.00401 1.44657 D95 -2.68315 -0.00008 0.00000 -0.00506 -0.00509 -2.68824 D96 -2.08155 0.00010 0.00000 0.00113 0.00115 -2.08040 D97 -2.53630 0.00006 0.00000 0.00038 0.00041 -2.53589 D98 2.46570 -0.00002 0.00000 -0.00225 -0.00226 2.46344 D99 -1.66804 0.00002 0.00000 -0.00331 -0.00334 -1.67137 D100 -2.01821 -0.00006 0.00000 -0.00004 -0.00010 -2.01831 D101 -0.00006 0.00000 0.00000 0.00010 0.00011 0.00005 D102 -0.34185 -0.00015 0.00000 -0.00403 -0.00403 -0.34588 D103 -2.02612 -0.00006 0.00000 0.00079 0.00078 -2.02534 D104 0.84339 -0.00044 0.00000 -0.01949 -0.01948 0.82392 D105 0.39633 0.00020 0.00000 0.00415 0.00419 0.40053 D106 0.05454 0.00006 0.00000 0.00002 0.00006 0.05460 D107 -1.62973 0.00014 0.00000 0.00484 0.00487 -1.62486 D108 1.23978 -0.00024 0.00000 -0.01544 -0.01539 1.22439 D109 2.27556 0.00056 0.00000 0.02168 0.02164 2.29720 D110 1.93377 0.00041 0.00000 0.01755 0.01751 1.95127 D111 0.24950 0.00049 0.00000 0.02237 0.02232 0.27182 D112 3.11901 0.00011 0.00000 0.00209 0.00206 3.12107 D113 -1.33215 -0.00039 0.00000 -0.02085 -0.02081 -1.35296 D114 -1.67394 -0.00053 0.00000 -0.02498 -0.02495 -1.69889 D115 2.92497 -0.00045 0.00000 -0.02016 -0.02014 2.90484 D116 -0.48870 -0.00083 0.00000 -0.04044 -0.04040 -0.52910 D117 0.00018 0.00000 0.00000 0.00002 0.00002 0.00021 D118 -0.39599 -0.00020 0.00000 -0.00374 -0.00378 -0.39977 D119 1.33265 0.00038 0.00000 0.02100 0.02096 1.35361 D120 -2.27607 -0.00055 0.00000 -0.02149 -0.02145 -2.29752 D121 0.34202 0.00016 0.00000 0.00435 0.00436 0.34638 D122 -0.05415 -0.00004 0.00000 0.00058 0.00056 -0.05359 D123 1.67448 0.00053 0.00000 0.02533 0.02530 1.69978 D124 -1.93423 -0.00040 0.00000 -0.01716 -0.01711 -1.95135 D125 -0.84336 0.00045 0.00000 0.01951 0.01951 -0.82386 D126 -1.23954 0.00025 0.00000 0.01575 0.01571 -1.22383 D127 0.48910 0.00082 0.00000 0.04049 0.04045 0.52955 D128 -3.11962 -0.00011 0.00000 -0.00200 -0.00197 -3.12158 D129 2.02615 0.00007 0.00000 -0.00075 -0.00074 2.02541 D130 1.62997 -0.00013 0.00000 -0.00451 -0.00454 1.62543 D131 -2.92458 0.00044 0.00000 0.02023 0.02020 -2.90438 D132 -0.25011 -0.00049 0.00000 -0.02226 -0.02221 -0.27232 Item Value Threshold Converged? Maximum Force 0.002330 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.050913 0.001800 NO RMS Displacement 0.008518 0.001200 NO Predicted change in Energy=-2.045947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426071 -0.000095 -0.304304 2 1 0 1.791606 -0.000071 -1.315580 3 6 0 1.043425 1.207525 0.250072 4 1 0 1.344859 2.125627 -0.220033 5 1 0 0.884842 1.279517 1.309198 6 6 0 1.043627 -1.207655 0.250300 7 1 0 0.885197 -1.278631 1.309504 8 1 0 1.344578 -2.125901 -0.219749 9 1 0 -1.344478 -2.125887 0.219526 10 6 0 -1.043301 -1.207594 -0.250269 11 1 0 -0.884160 -1.278585 -1.309377 12 6 0 -1.426176 -0.000166 0.304222 13 1 0 -1.792255 -0.000319 1.315329 14 6 0 -1.043424 1.207618 -0.249923 15 1 0 -0.884759 1.278827 -1.309092 16 1 0 -1.345212 2.125646 0.220046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075312 0.000000 3 C 1.382786 2.114079 0.000000 4 H 2.128942 2.432776 1.074604 0.000000 5 H 2.129254 3.057617 1.073349 1.807226 0.000000 6 C 1.382769 2.114170 2.415180 3.379752 2.707859 7 H 2.128749 3.057345 2.707102 3.760286 2.558148 8 H 2.129047 2.433071 3.379815 4.251528 3.761104 9 H 3.531194 4.087869 4.100567 5.049864 4.213553 10 C 2.749322 3.260321 3.230723 4.100559 3.512178 11 H 2.825222 2.965529 3.511155 4.212346 4.065733 12 C 2.916439 3.602483 2.749614 3.531639 2.826370 13 H 3.602893 4.445868 3.261095 4.088823 2.967300 14 C 2.749533 3.260603 2.145911 2.558814 2.480773 15 H 2.825805 2.966235 2.480719 2.621891 3.160210 16 H 3.531816 4.088575 2.559186 2.725830 2.622084 6 7 8 9 10 6 C 0.000000 7 H 1.073336 0.000000 8 H 1.074566 1.807625 0.000000 9 H 2.558739 2.622470 2.724699 0.000000 10 C 2.146121 2.481339 2.558551 1.074559 0.000000 11 H 2.480723 3.160563 2.621546 1.807583 1.073347 12 C 2.749703 2.826219 3.531342 2.128976 1.382729 13 H 3.261008 2.966963 4.088311 2.432967 2.114130 14 C 3.231029 3.511813 4.100709 3.379834 2.415213 15 H 3.511832 4.065757 4.212930 3.760331 2.707126 16 H 4.101019 4.213163 5.050152 4.251533 3.379769 11 12 13 14 15 11 H 0.000000 12 C 2.128812 0.000000 13 H 3.057398 1.075338 0.000000 14 C 2.707216 1.382866 2.114208 0.000000 15 H 2.557412 2.128787 3.057343 1.073352 0.000000 16 H 3.760385 2.129017 2.432945 1.074580 1.807590 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 -1.427185 0.000666 0.298884 2 1 0 -1.796564 0.000847 1.308762 3 6 0 -1.041816 1.208108 -0.253994 4 1 0 -1.344568 2.126349 0.214991 5 1 0 -0.879169 1.280050 -1.312506 6 6 0 -1.043249 -1.207072 -0.254300 7 1 0 -0.880827 -1.278097 -1.312895 8 1 0 -1.346454 -2.125178 0.214572 9 1 0 1.344253 -2.126523 -0.214469 10 6 0 1.041759 -1.208091 0.254207 11 1 0 0.878554 -1.279032 1.312698 12 6 0 1.427357 -0.000841 -0.298786 13 1 0 1.797280 -0.001151 -1.308493 14 6 0 1.043115 1.207121 0.253937 15 1 0 0.880457 1.278379 1.312497 16 1 0 1.347157 2.125009 -0.214851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685976 3.7768424 2.3748264 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 228.9756655783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.617175570 A.U. after 12 cycles Convg = 0.4829D-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 0.000805907 -0.000053625 0.000565786 2 1 0.000061942 -0.000004541 -0.000471117 3 6 -0.007859277 0.000496577 -0.002200697 4 1 -0.000423464 0.000312059 -0.000134622 5 1 -0.000411070 -0.000295246 -0.000100866 6 6 -0.007795203 -0.000297162 -0.002223874 7 1 -0.000451251 0.000192450 -0.000107695 8 1 -0.000392381 -0.000329086 -0.000101983 9 1 0.000398092 -0.000337055 0.000108111 10 6 0.007804511 -0.000352032 0.002194313 11 1 0.000415863 0.000203730 0.000112393 12 6 -0.000788605 0.000029851 -0.000488901 13 1 -0.000051452 -0.000004265 0.000457276 14 6 0.007826582 0.000296238 0.002171414 15 1 0.000423135 -0.000190938 0.000110671 16 1 0.000436672 0.000333043 0.000109791 ------------------------------------------------------------------- Cartesian Forces: Max 0.007859277 RMS 0.002367201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001755584 RMS 0.000361284 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 --- -0.02334 0.00548 0.01776 0.01865 0.02053 Eigenvalues --- 0.02486 0.03318 0.03799 0.03824 0.03955 Eigenvalues --- 0.04165 0.04198 0.04446 0.04921 0.04939 Eigenvalues --- 0.04969 0.05128 0.05663 0.05900 0.06148 Eigenvalues --- 0.06619 0.06644 0.06715 0.09466 0.09936 Eigenvalues --- 0.10151 0.10404 0.12440 0.25113 0.25277 Eigenvalues --- 0.25458 0.26555 0.27503 0.28007 0.28526 Eigenvalues --- 0.28639 0.31919 0.32504 0.32991 0.33405 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R19 R14 1 -0.31340 0.31183 -0.23803 -0.23787 0.23704 R13 R16 R21 R23 R12 1 0.23640 0.16328 -0.16105 -0.16102 0.16026 RFO step: Lambda0=1.311310501D-09 Lambda=-3.02581999D-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)= 0.00857290 RMS(Int)= 0.00010085 Iteration 2 RMS(Cart)= 0.00007269 RMS(Int)= 0.00006690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00046 0.00000 0.00069 0.00069 2.03274 R2 2.61309 0.00079 0.00000 0.00466 0.00455 2.61764 R3 2.61306 0.00076 0.00000 0.00473 0.00462 2.61767 R4 5.19547 -0.00073 0.00000 -0.06493 -0.06491 5.13056 R5 5.33890 -0.00042 0.00000 -0.03795 -0.03791 5.30099 R6 5.19587 -0.00072 0.00000 -0.06481 -0.06478 5.13109 R7 5.34000 -0.00042 0.00000 -0.03768 -0.03764 5.30236 R8 2.03071 0.00063 0.00000 0.00132 0.00125 2.03196 R9 2.02834 0.00030 0.00000 0.00134 0.00130 2.02963 R10 5.19602 -0.00073 0.00000 -0.06511 -0.06509 5.13093 R11 4.05518 -0.00176 0.00000 -0.10060 -0.10064 3.95455 R12 4.68788 -0.00099 0.00000 -0.06441 -0.06438 4.62350 R13 4.83616 -0.00112 0.00000 -0.07497 -0.07494 4.76122 R14 4.83546 -0.00111 0.00000 -0.07481 -0.07479 4.76067 R15 5.34107 -0.00045 0.00000 -0.03890 -0.03885 5.30221 R16 4.68798 -0.00101 0.00000 -0.06530 -0.06528 4.62270 R17 2.02831 0.00033 0.00000 0.00136 0.00132 2.02963 R18 2.03064 0.00063 0.00000 0.00132 0.00126 2.03189 R19 4.83532 -0.00110 0.00000 -0.07469 -0.07467 4.76065 R20 4.05558 -0.00176 0.00000 -0.10058 -0.10062 3.95496 R21 4.68789 -0.00099 0.00000 -0.06422 -0.06419 4.62370 R22 5.19619 -0.00073 0.00000 -0.06514 -0.06512 5.13107 R23 4.68905 -0.00100 0.00000 -0.06448 -0.06446 4.62460 R24 5.34078 -0.00043 0.00000 -0.03840 -0.03835 5.30243 R25 4.83496 -0.00110 0.00000 -0.07465 -0.07463 4.76033 R26 2.03062 0.00064 0.00000 0.00132 0.00125 2.03188 R27 2.02833 0.00031 0.00000 0.00135 0.00131 2.02964 R28 2.61298 0.00078 0.00000 0.00473 0.00462 2.61760 R29 2.03209 0.00045 0.00000 0.00068 0.00068 2.03277 R30 2.61324 0.00077 0.00000 0.00466 0.00455 2.61779 R31 2.02834 0.00032 0.00000 0.00134 0.00130 2.02965 R32 2.03066 0.00063 0.00000 0.00134 0.00126 2.03192 A1 2.06132 0.00000 0.00000 -0.00058 -0.00060 2.06071 A2 2.06149 0.00000 0.00000 -0.00050 -0.00052 2.06096 A3 1.90055 0.00005 0.00000 0.00152 0.00151 1.90207 A4 1.51418 -0.00005 0.00000 -0.00213 -0.00212 1.51206 A5 1.90065 0.00005 0.00000 0.00157 0.00157 1.90221 A6 1.51434 -0.00005 0.00000 -0.00206 -0.00204 1.51230 A7 2.12390 -0.00009 0.00000 -0.00480 -0.00500 2.11891 A8 1.69828 0.00000 0.00000 -0.00410 -0.00407 1.69421 A9 1.88762 -0.00003 0.00000 -0.00520 -0.00525 1.88237 A10 1.69839 0.00000 0.00000 -0.00413 -0.00410 1.69429 A11 1.88776 -0.00003 0.00000 -0.00515 -0.00519 1.88256 A12 0.90946 0.00040 0.00000 0.01263 0.01271 0.92217 A13 1.01370 0.00036 0.00000 0.01167 0.01170 1.02539 A14 1.01381 0.00036 0.00000 0.01166 0.01168 1.02550 A15 0.93926 0.00026 0.00000 0.00858 0.00857 0.94783 A16 2.08648 -0.00005 0.00000 -0.00548 -0.00564 2.08084 A17 2.08870 -0.00020 0.00000 -0.00503 -0.00522 2.08348 A18 1.44330 0.00000 0.00000 0.00410 0.00408 1.44739 A19 2.17352 0.00039 0.00000 0.01633 0.01642 2.18994 A20 1.99963 0.00002 0.00000 -0.00581 -0.00609 1.99354 A21 2.25986 0.00031 0.00000 0.01668 0.01675 2.27661 A22 1.48922 0.00002 0.00000 0.00472 0.00470 1.49392 A23 1.52095 -0.00006 0.00000 0.00580 0.00576 1.52670 A24 2.09835 0.00042 0.00000 0.02017 0.02023 2.11858 A25 1.41984 0.00014 0.00000 0.00905 0.00901 1.42885 A26 0.83239 0.00031 0.00000 0.01151 0.01158 0.84397 A27 0.82235 0.00041 0.00000 0.01180 0.01189 0.83424 A28 0.73302 0.00035 0.00000 0.01040 0.01047 0.74349 A29 2.08791 -0.00018 0.00000 -0.00514 -0.00536 2.08255 A30 2.08673 -0.00006 0.00000 -0.00550 -0.00567 2.08106 A31 2.17329 0.00039 0.00000 0.01620 0.01630 2.18959 A32 1.44325 0.00000 0.00000 0.00411 0.00408 1.44733 A33 2.00039 0.00000 0.00000 -0.00586 -0.00613 1.99426 A34 1.42061 0.00013 0.00000 0.00962 0.00959 1.43020 A35 2.09884 0.00042 0.00000 0.02063 0.02070 2.11954 A36 1.52025 -0.00006 0.00000 0.00579 0.00575 1.52600 A37 1.48889 0.00003 0.00000 0.00491 0.00489 1.49378 A38 2.25931 0.00032 0.00000 0.01679 0.01686 2.27617 A39 0.73310 0.00035 0.00000 0.01036 0.01042 0.74352 A40 0.82237 0.00041 0.00000 0.01181 0.01190 0.83428 A41 0.83238 0.00031 0.00000 0.01149 0.01157 0.84395 A42 0.83236 0.00032 0.00000 0.01150 0.01157 0.84393 A43 0.82250 0.00040 0.00000 0.01178 0.01188 0.83438 A44 2.25966 0.00031 0.00000 0.01674 0.01681 2.27647 A45 1.44352 0.00000 0.00000 0.00403 0.00401 1.44753 A46 0.73306 0.00035 0.00000 0.01037 0.01043 0.74349 A47 1.48925 0.00002 0.00000 0.00486 0.00483 1.49409 A48 2.09802 0.00043 0.00000 0.02081 0.02088 2.11890 A49 1.52042 -0.00006 0.00000 0.00577 0.00573 1.52616 A50 1.41988 0.00014 0.00000 0.00978 0.00975 1.42963 A51 2.17373 0.00039 0.00000 0.01610 0.01619 2.18992 A52 2.00031 0.00001 0.00000 -0.00583 -0.00611 1.99421 A53 2.08668 -0.00005 0.00000 -0.00549 -0.00565 2.08103 A54 2.08806 -0.00019 0.00000 -0.00519 -0.00541 2.08265 A55 0.90937 0.00040 0.00000 0.01270 0.01278 0.92214 A56 1.01354 0.00036 0.00000 0.01181 0.01183 1.02538 A57 1.69808 0.00000 0.00000 -0.00404 -0.00402 1.69406 A58 1.90111 0.00004 0.00000 0.00151 0.00151 1.90262 A59 1.01381 0.00036 0.00000 0.01188 0.01191 1.02572 A60 0.93927 0.00027 0.00000 0.00885 0.00885 0.94812 A61 1.88761 -0.00003 0.00000 -0.00488 -0.00492 1.88270 A62 1.51486 -0.00005 0.00000 -0.00219 -0.00218 1.51268 A63 1.90091 0.00005 0.00000 0.00140 0.00140 1.90231 A64 1.69821 0.00000 0.00000 -0.00397 -0.00395 1.69426 A65 1.51467 -0.00006 0.00000 -0.00227 -0.00226 1.51241 A66 1.88732 -0.00002 0.00000 -0.00496 -0.00500 1.88232 A67 2.06145 0.00000 0.00000 -0.00048 -0.00051 2.06094 A68 2.12390 -0.00009 0.00000 -0.00488 -0.00507 2.11883 A69 2.06138 0.00000 0.00000 -0.00046 -0.00049 2.06089 A70 0.82238 0.00041 0.00000 0.01177 0.01186 0.83425 A71 0.83260 0.00031 0.00000 0.01156 0.01164 0.84423 A72 1.44334 0.00000 0.00000 0.00399 0.00397 1.44731 A73 2.26028 0.00031 0.00000 0.01654 0.01661 2.27689 A74 0.73292 0.00035 0.00000 0.01045 0.01051 0.74343 A75 2.17365 0.00039 0.00000 0.01616 0.01625 2.18990 A76 1.41998 0.00014 0.00000 0.00958 0.00955 1.42953 A77 1.52130 -0.00007 0.00000 0.00572 0.00568 1.52698 A78 2.09827 0.00042 0.00000 0.02079 0.02086 2.11913 A79 1.48937 0.00002 0.00000 0.00453 0.00449 1.49387 A80 2.08781 -0.00019 0.00000 -0.00510 -0.00532 2.08249 A81 2.08652 -0.00005 0.00000 -0.00554 -0.00570 2.08082 A82 2.00029 0.00000 0.00000 -0.00580 -0.00607 1.99422 D1 -0.27235 -0.00030 0.00000 -0.02177 -0.02174 -0.29409 D2 -2.90464 0.00020 0.00000 0.01551 0.01546 -2.88918 D3 2.02484 0.00006 0.00000 -0.00098 -0.00097 2.02387 D4 1.62475 -0.00012 0.00000 -0.00470 -0.00470 1.62005 D5 -3.12155 0.00008 0.00000 0.00128 0.00128 -3.12028 D6 0.52934 0.00058 0.00000 0.03856 0.03848 0.56782 D7 -0.82437 0.00044 0.00000 0.02207 0.02205 -0.80232 D8 -1.22446 0.00027 0.00000 0.01835 0.01832 -1.20614 D9 -2.29713 -0.00036 0.00000 -0.02067 -0.02065 -2.31779 D10 1.35376 0.00014 0.00000 0.01661 0.01655 1.37031 D11 0.00005 0.00000 0.00000 0.00012 0.00012 0.00017 D12 -0.40004 -0.00017 0.00000 -0.00360 -0.00361 -0.40365 D13 -1.95094 -0.00022 0.00000 -0.01601 -0.01598 -1.96692 D14 1.69995 0.00028 0.00000 0.02127 0.02122 1.72117 D15 0.34624 0.00013 0.00000 0.00478 0.00479 0.35103 D16 -0.05385 -0.00004 0.00000 0.00106 0.00106 -0.05279 D17 2.90473 -0.00020 0.00000 -0.01582 -0.01577 2.88896 D18 0.27174 0.00031 0.00000 0.02192 0.02189 0.29363 D19 -1.62437 0.00012 0.00000 0.00499 0.00500 -1.61937 D20 -2.02484 -0.00005 0.00000 0.00100 0.00099 -2.02384 D21 -0.52927 -0.00059 0.00000 -0.03888 -0.03881 -0.56808 D22 3.12092 -0.00008 0.00000 -0.00115 -0.00114 3.11977 D23 1.22481 -0.00026 0.00000 -0.01808 -0.01804 1.20678 D24 0.82435 -0.00044 0.00000 -0.02206 -0.02204 0.80230 D25 -1.35341 -0.00014 0.00000 -0.01685 -0.01679 -1.37020 D26 2.29678 0.00037 0.00000 0.02089 0.02087 2.31765 D27 0.40067 0.00018 0.00000 0.00396 0.00398 0.40466 D28 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00018 D29 -1.69953 -0.00028 0.00000 -0.02143 -0.02139 -1.72091 D30 1.95067 0.00023 0.00000 0.01630 0.01628 1.96694 D31 0.05456 0.00005 0.00000 -0.00063 -0.00061 0.05395 D32 -0.34591 -0.00013 0.00000 -0.00461 -0.00462 -0.35053 D33 2.46362 0.00001 0.00000 -0.00117 -0.00118 2.46245 D34 1.44686 -0.00013 0.00000 -0.00430 -0.00434 1.44252 D35 1.99501 -0.00007 0.00000 -0.00062 -0.00061 1.99439 D36 -2.14830 -0.00002 0.00000 0.00186 0.00188 -2.14642 D37 -1.67136 0.00003 0.00000 -0.00327 -0.00329 -1.67464 D38 -2.68812 -0.00012 0.00000 -0.00640 -0.00645 -2.69457 D39 -2.13997 -0.00005 0.00000 -0.00272 -0.00273 -2.14270 D40 -0.00009 0.00000 0.00000 -0.00024 -0.00023 -0.00033 D41 -2.08052 0.00013 0.00000 0.00245 0.00249 -2.07804 D42 -3.09729 -0.00001 0.00000 -0.00067 -0.00068 -3.09796 D43 -2.54914 0.00005 0.00000 0.00300 0.00305 -2.54609 D44 -0.40926 0.00010 0.00000 0.00549 0.00554 -0.40372 D45 -2.53617 0.00011 0.00000 0.00134 0.00136 -2.53480 D46 2.73026 -0.00003 0.00000 -0.00179 -0.00180 2.72846 D47 -3.00478 0.00003 0.00000 0.00188 0.00192 -3.00286 D48 -0.86491 0.00008 0.00000 0.00437 0.00442 -0.86049 D49 -1.44658 0.00013 0.00000 0.00446 0.00450 -1.44208 D50 -2.46308 -0.00002 0.00000 0.00124 0.00125 -2.46183 D51 2.14808 0.00001 0.00000 -0.00195 -0.00197 2.14611 D52 -1.99538 0.00007 0.00000 0.00035 0.00035 -1.99503 D53 2.68812 0.00011 0.00000 0.00646 0.00652 2.69464 D54 1.67162 -0.00003 0.00000 0.00324 0.00327 1.67489 D55 -0.00041 0.00000 0.00000 0.00005 0.00005 -0.00035 D56 2.13932 0.00005 0.00000 0.00236 0.00237 2.14169 D57 3.09776 0.00002 0.00000 0.00094 0.00094 3.09870 D58 2.08126 -0.00013 0.00000 -0.00229 -0.00231 2.07895 D59 0.40923 -0.00010 0.00000 -0.00547 -0.00553 0.40370 D60 2.54896 -0.00004 0.00000 -0.00317 -0.00321 2.54575 D61 -2.72976 0.00004 0.00000 0.00209 0.00210 -2.72766 D62 2.53693 -0.00011 0.00000 -0.00113 -0.00115 2.53577 D63 0.86489 -0.00008 0.00000 -0.00432 -0.00437 0.86053 D64 3.00462 -0.00002 0.00000 -0.00201 -0.00205 3.00257 D65 0.40942 -0.00010 0.00000 -0.00564 -0.00569 0.40373 D66 0.86505 -0.00008 0.00000 -0.00452 -0.00457 0.86049 D67 -0.00009 0.00000 0.00000 -0.00024 -0.00023 -0.00033 D68 2.14837 0.00001 0.00000 -0.00220 -0.00222 2.14615 D69 2.54891 -0.00005 0.00000 -0.00310 -0.00315 2.54576 D70 3.00454 -0.00003 0.00000 -0.00198 -0.00202 3.00252 D71 2.13939 0.00004 0.00000 0.00230 0.00231 2.14170 D72 -1.99533 0.00006 0.00000 0.00033 0.00033 -1.99500 D73 2.08099 -0.00013 0.00000 -0.00228 -0.00231 2.07867 D74 2.53662 -0.00011 0.00000 -0.00116 -0.00118 2.53544 D75 1.67147 -0.00003 0.00000 0.00312 0.00315 1.67462 D76 -2.46325 -0.00002 0.00000 0.00116 0.00116 -2.46209 D77 3.09775 0.00002 0.00000 0.00089 0.00089 3.09865 D78 -2.72980 0.00004 0.00000 0.00201 0.00202 -2.72778 D79 2.68824 0.00011 0.00000 0.00629 0.00635 2.69459 D80 -1.44648 0.00013 0.00000 0.00433 0.00437 -1.44212 D81 -2.01792 -0.00014 0.00000 -0.00187 -0.00192 -2.01984 D82 -0.93596 0.00036 0.00000 0.01231 0.01246 -0.92350 D83 2.01811 0.00015 0.00000 0.00212 0.00216 2.02027 D84 -0.40943 0.00010 0.00000 0.00565 0.00570 -0.40372 D85 -0.86492 0.00008 0.00000 0.00454 0.00458 -0.86034 D86 -2.14878 -0.00001 0.00000 0.00200 0.00202 -2.14676 D87 -0.00041 0.00000 0.00000 0.00005 0.00005 -0.00035 D88 -2.54900 0.00005 0.00000 0.00312 0.00316 -2.54584 D89 -3.00449 0.00003 0.00000 0.00200 0.00204 -3.00245 D90 1.99484 -0.00006 0.00000 -0.00053 -0.00053 1.99431 D91 -2.13997 -0.00005 0.00000 -0.00248 -0.00249 -2.14246 D92 -3.09726 -0.00002 0.00000 -0.00054 -0.00054 -3.09780 D93 2.73043 -0.00003 0.00000 -0.00165 -0.00166 2.72877 D94 1.44657 -0.00013 0.00000 -0.00419 -0.00423 1.44234 D95 -2.68824 -0.00011 0.00000 -0.00614 -0.00619 -2.69443 D96 -2.08040 0.00012 0.00000 0.00256 0.00260 -2.07780 D97 -2.53589 0.00011 0.00000 0.00145 0.00148 -2.53442 D98 2.46344 0.00001 0.00000 -0.00108 -0.00109 2.46235 D99 -1.67137 0.00003 0.00000 -0.00303 -0.00305 -1.67443 D100 -2.01831 -0.00014 0.00000 -0.00205 -0.00209 -2.02040 D101 0.00005 0.00000 0.00000 0.00012 0.00012 0.00017 D102 -0.34588 -0.00013 0.00000 -0.00446 -0.00447 -0.35035 D103 -2.02534 -0.00005 0.00000 0.00115 0.00114 -2.02419 D104 0.82392 -0.00044 0.00000 -0.02169 -0.02167 0.80224 D105 0.40053 0.00017 0.00000 0.00409 0.00412 0.40464 D106 0.05460 0.00004 0.00000 -0.00049 -0.00047 0.05412 D107 -1.62486 0.00012 0.00000 0.00513 0.00514 -1.61972 D108 1.22439 -0.00026 0.00000 -0.01772 -0.01768 1.20671 D109 2.29720 0.00036 0.00000 0.02093 0.02091 2.31812 D110 1.95127 0.00023 0.00000 0.01635 0.01633 1.96760 D111 0.27182 0.00031 0.00000 0.02196 0.02194 0.29376 D112 3.12107 -0.00008 0.00000 -0.00088 -0.00088 3.12019 D113 -1.35296 -0.00015 0.00000 -0.01682 -0.01676 -1.36973 D114 -1.69889 -0.00028 0.00000 -0.02140 -0.02135 -1.72024 D115 2.90484 -0.00020 0.00000 -0.01579 -0.01574 2.88910 D116 -0.52910 -0.00059 0.00000 -0.03863 -0.03856 -0.56765 D117 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00018 D118 -0.39977 -0.00017 0.00000 -0.00378 -0.00379 -0.40356 D119 1.35361 0.00015 0.00000 0.01696 0.01690 1.37051 D120 -2.29752 -0.00035 0.00000 -0.02055 -0.02053 -2.31805 D121 0.34638 0.00013 0.00000 0.00461 0.00462 0.35100 D122 -0.05359 -0.00004 0.00000 0.00085 0.00085 -0.05274 D123 1.69978 0.00028 0.00000 0.02159 0.02155 1.72133 D124 -1.95135 -0.00022 0.00000 -0.01592 -0.01589 -1.96724 D125 -0.82386 0.00044 0.00000 0.02171 0.02169 -0.80216 D126 -1.22383 0.00026 0.00000 0.01796 0.01792 -1.20590 D127 0.52955 0.00059 0.00000 0.03870 0.03862 0.56817 D128 -3.12158 0.00008 0.00000 0.00119 0.00119 -3.12039 D129 2.02541 0.00005 0.00000 -0.00114 -0.00112 2.02428 D130 1.62543 -0.00012 0.00000 -0.00489 -0.00490 1.62054 D131 -2.90438 0.00020 0.00000 0.01585 0.01580 -2.88857 D132 -0.27232 -0.00030 0.00000 -0.02166 -0.02163 -0.29395 Item Value Threshold Converged? Maximum Force 0.001756 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049623 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-1.377683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413742 -0.000139 -0.304413 2 1 0 1.780025 -0.000135 -1.315809 3 6 0 1.017209 1.207929 0.245218 4 1 0 1.329202 2.124797 -0.221915 5 1 0 0.872233 1.281400 1.306885 6 6 0 1.017379 -1.208107 0.245605 7 1 0 0.872902 -1.280368 1.307420 8 1 0 1.328991 -2.125165 -0.221324 9 1 0 -1.328892 -2.125121 0.221035 10 6 0 -1.017041 -1.207992 -0.245581 11 1 0 -0.872011 -1.280140 -1.307337 12 6 0 -1.413664 -0.000167 0.304470 13 1 0 -1.780326 -0.000374 1.315747 14 6 0 -1.017188 1.208029 -0.245127 15 1 0 -0.872677 1.280589 -1.306926 16 1 0 -1.329445 2.124823 0.221923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075679 0.000000 3 C 1.385193 2.116155 0.000000 4 H 2.128216 2.432114 1.075268 0.000000 5 H 2.128815 3.056949 1.074035 1.804818 0.000000 6 C 1.385212 2.116327 2.416036 3.379949 2.710171 7 H 2.128262 3.056665 2.709376 3.760615 2.561768 8 H 2.128338 2.432506 3.379998 4.249962 3.761480 9 H 3.509086 4.067286 4.076026 5.032243 4.198619 10 C 2.714974 3.229224 3.196206 4.075893 3.489496 11 H 2.805162 2.944789 3.488562 4.197270 4.054384 12 C 2.892225 3.581195 2.715170 3.509397 2.805811 13 H 3.581479 4.427322 3.229896 4.068159 2.946030 14 C 2.715254 3.229616 2.092656 2.519236 2.446229 15 H 2.805889 2.945702 2.446650 2.595806 3.142725 16 H 3.509640 4.068030 2.519528 2.695440 2.595360 6 7 8 9 10 6 C 0.000000 7 H 1.074033 0.000000 8 H 1.075230 1.805203 0.000000 9 H 2.519226 2.596485 2.694442 0.000000 10 C 2.092875 2.447231 2.519060 1.075223 0.000000 11 H 2.446755 3.143514 2.595747 1.805174 1.074042 12 C 2.715245 2.805925 3.509164 2.128280 1.385174 13 H 3.229702 2.945857 4.067576 2.432435 2.116292 14 C 3.196559 3.489264 4.076187 3.379993 2.416021 15 H 3.489451 4.054671 4.198218 3.760539 2.709305 16 H 4.076343 4.198091 5.032510 4.249944 3.379914 11 12 13 14 15 11 H 0.000000 12 C 2.128296 0.000000 13 H 3.056699 1.075696 0.000000 14 C 2.709308 1.385275 2.116352 0.000000 15 H 2.560729 2.128286 3.056650 1.074042 0.000000 16 H 3.760540 2.128260 2.432326 1.075245 1.805200 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 -1.416396 0.001159 0.291557 2 1 0 -1.791862 0.001474 1.299581 3 6 0 -1.013811 1.208883 -0.254418 4 1 0 -1.329230 2.126020 0.209878 5 1 0 -0.859120 1.282240 -1.314720 6 6 0 -1.016114 -1.207152 -0.254858 7 1 0 -0.862049 -1.279526 -1.315317 8 1 0 -1.332771 -2.123940 0.209198 9 1 0 1.329024 -2.126240 -0.208968 10 6 0 1.013754 -1.208843 0.254812 11 1 0 0.859008 -1.280877 1.315204 12 6 0 1.416431 -0.001361 -0.291583 13 1 0 1.792275 -0.001879 -1.299483 14 6 0 1.016041 1.207177 0.254411 15 1 0 0.861942 1.279851 1.314854 16 1 0 1.333344 2.123702 -0.209759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5714965 3.8905491 2.4172568 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.1566199170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.618527944 A.U. after 10 cycles Convg = 0.8116D-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 0.001520387 -0.000044917 0.000087701 2 1 0.000058944 -0.000010065 -0.000200647 3 6 -0.004633558 0.000100306 -0.001300372 4 1 -0.000643530 0.000218118 -0.000166775 5 1 -0.000484935 -0.000255323 -0.000307316 6 6 -0.004569173 0.000105971 -0.001336625 7 1 -0.000558476 0.000146958 -0.000323980 8 1 -0.000615925 -0.000235296 -0.000137480 9 1 0.000625519 -0.000243777 0.000144675 10 6 0.004575011 0.000058551 0.001318984 11 1 0.000527103 0.000154433 0.000326550 12 6 -0.001521950 0.000021694 -0.000044108 13 1 -0.000042732 -0.000003648 0.000194227 14 6 0.004573694 -0.000109918 0.001285012 15 1 0.000529625 -0.000145199 0.000322563 16 1 0.000659995 0.000242110 0.000137591 ------------------------------------------------------------------- Cartesian Forces: Max 0.004633558 RMS 0.001439042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001013061 RMS 0.000225633 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 --- -0.02324 0.00600 0.01761 0.01873 0.02044 Eigenvalues --- 0.02442 0.03282 0.03765 0.03784 0.03984 Eigenvalues --- 0.04177 0.04182 0.04448 0.04926 0.04929 Eigenvalues --- 0.04958 0.05156 0.05706 0.05928 0.06116 Eigenvalues --- 0.06694 0.06714 0.06742 0.09514 0.10020 Eigenvalues --- 0.10183 0.10454 0.12573 0.24912 0.25090 Eigenvalues --- 0.25226 0.26405 0.27248 0.27776 0.28261 Eigenvalues --- 0.28457 0.31773 0.32369 0.32801 0.33269 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R19 R14 1 -0.31406 0.31255 -0.23779 -0.23761 0.23682 R13 R16 R21 R23 R12 1 0.23616 0.16330 -0.16105 -0.16102 0.16030 RFO step: Lambda0=8.266577024D-10 Lambda=-1.33063624D-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)= 0.00871662 RMS(Int)= 0.00009959 Iteration 2 RMS(Cart)= 0.00007039 RMS(Int)= 0.00006603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 0.00021 0.00000 0.00044 0.00044 2.03318 R2 2.61764 0.00043 0.00000 0.00483 0.00475 2.62238 R3 2.61767 0.00039 0.00000 0.00483 0.00475 2.62242 R4 5.13056 -0.00028 0.00000 -0.05994 -0.05993 5.07063 R5 5.30099 -0.00028 0.00000 -0.03985 -0.03979 5.26119 R6 5.13109 -0.00028 0.00000 -0.05995 -0.05993 5.07116 R7 5.30236 -0.00028 0.00000 -0.03963 -0.03957 5.26279 R8 2.03196 0.00035 0.00000 0.00079 0.00070 2.03266 R9 2.02963 0.00009 0.00000 0.00078 0.00071 2.03034 R10 5.13093 -0.00027 0.00000 -0.06009 -0.06008 5.07085 R11 3.95455 -0.00101 0.00000 -0.09868 -0.09873 3.85581 R12 4.62350 -0.00076 0.00000 -0.06871 -0.06868 4.55482 R13 4.76122 -0.00078 0.00000 -0.07665 -0.07662 4.68460 R14 4.76067 -0.00076 0.00000 -0.07627 -0.07625 4.68442 R15 5.30221 -0.00030 0.00000 -0.04071 -0.04065 5.26157 R16 4.62270 -0.00075 0.00000 -0.06923 -0.06920 4.55350 R17 2.02963 0.00012 0.00000 0.00081 0.00073 2.03036 R18 2.03189 0.00037 0.00000 0.00083 0.00073 2.03263 R19 4.76065 -0.00075 0.00000 -0.07618 -0.07615 4.68449 R20 3.95496 -0.00101 0.00000 -0.09874 -0.09879 3.85617 R21 4.62370 -0.00076 0.00000 -0.06867 -0.06864 4.55506 R22 5.13107 -0.00028 0.00000 -0.06027 -0.06026 5.07081 R23 4.62460 -0.00076 0.00000 -0.06904 -0.06901 4.55559 R24 5.30243 -0.00029 0.00000 -0.04049 -0.04043 5.26200 R25 4.76033 -0.00076 0.00000 -0.07613 -0.07610 4.68423 R26 2.03188 0.00037 0.00000 0.00083 0.00074 2.03261 R27 2.02964 0.00011 0.00000 0.00080 0.00073 2.03038 R28 2.61760 0.00041 0.00000 0.00485 0.00477 2.62237 R29 2.03277 0.00020 0.00000 0.00041 0.00041 2.03318 R30 2.61779 0.00039 0.00000 0.00476 0.00468 2.62247 R31 2.02965 0.00012 0.00000 0.00078 0.00071 2.03036 R32 2.03192 0.00037 0.00000 0.00083 0.00073 2.03265 A1 2.06071 0.00005 0.00000 -0.00018 -0.00021 2.06050 A2 2.06096 0.00005 0.00000 -0.00023 -0.00026 2.06070 A3 1.90207 0.00007 0.00000 0.00206 0.00206 1.90413 A4 1.51206 0.00002 0.00000 -0.00147 -0.00145 1.51061 A5 1.90221 0.00007 0.00000 0.00216 0.00216 1.90438 A6 1.51230 0.00003 0.00000 -0.00135 -0.00134 1.51095 A7 2.11891 -0.00020 0.00000 -0.00661 -0.00685 2.11206 A8 1.69421 -0.00013 0.00000 -0.00593 -0.00593 1.68828 A9 1.88237 -0.00012 0.00000 -0.00699 -0.00703 1.87534 A10 1.69429 -0.00013 0.00000 -0.00602 -0.00601 1.68827 A11 1.88256 -0.00013 0.00000 -0.00699 -0.00703 1.87553 A12 0.92217 0.00015 0.00000 0.01157 0.01162 0.93379 A13 1.02539 0.00015 0.00000 0.01086 0.01088 1.03627 A14 1.02550 0.00015 0.00000 0.01082 0.01085 1.03634 A15 0.94783 0.00012 0.00000 0.00799 0.00799 0.95582 A16 2.08084 -0.00006 0.00000 -0.00471 -0.00488 2.07596 A17 2.08348 -0.00009 0.00000 -0.00586 -0.00600 2.07748 A18 1.44739 0.00013 0.00000 0.00593 0.00593 1.45331 A19 2.18994 0.00033 0.00000 0.01823 0.01835 2.20829 A20 1.99354 0.00004 0.00000 -0.00519 -0.00540 1.98814 A21 2.27661 0.00007 0.00000 0.01434 0.01440 2.29101 A22 1.49392 -0.00007 0.00000 0.00337 0.00333 1.49725 A23 1.52670 -0.00013 0.00000 0.00296 0.00291 1.52961 A24 2.11858 0.00017 0.00000 0.01775 0.01783 2.13641 A25 1.42885 0.00001 0.00000 0.00671 0.00666 1.43550 A26 0.84397 0.00018 0.00000 0.01137 0.01145 0.85542 A27 0.83424 0.00022 0.00000 0.01186 0.01196 0.84620 A28 0.74349 0.00022 0.00000 0.01105 0.01115 0.75464 A29 2.08255 -0.00003 0.00000 -0.00552 -0.00569 2.07687 A30 2.08106 -0.00007 0.00000 -0.00477 -0.00494 2.07612 A31 2.18959 0.00033 0.00000 0.01819 0.01831 2.20790 A32 1.44733 0.00014 0.00000 0.00600 0.00599 1.45332 A33 1.99426 0.00000 0.00000 -0.00561 -0.00580 1.98846 A34 1.43020 -0.00003 0.00000 0.00685 0.00681 1.43701 A35 2.11954 0.00015 0.00000 0.01789 0.01797 2.13752 A36 1.52600 -0.00013 0.00000 0.00299 0.00294 1.52894 A37 1.49378 -0.00007 0.00000 0.00358 0.00354 1.49732 A38 2.27617 0.00008 0.00000 0.01450 0.01456 2.29073 A39 0.74352 0.00022 0.00000 0.01101 0.01110 0.75461 A40 0.83428 0.00022 0.00000 0.01188 0.01198 0.84625 A41 0.84395 0.00018 0.00000 0.01137 0.01145 0.85540 A42 0.84393 0.00018 0.00000 0.01138 0.01146 0.85539 A43 0.83438 0.00021 0.00000 0.01182 0.01192 0.84629 A44 2.27647 0.00007 0.00000 0.01441 0.01447 2.29094 A45 1.44753 0.00013 0.00000 0.00588 0.00587 1.45339 A46 0.74349 0.00022 0.00000 0.01102 0.01111 0.75460 A47 1.49409 -0.00007 0.00000 0.00350 0.00346 1.49754 A48 2.11890 0.00016 0.00000 0.01814 0.01823 2.13712 A49 1.52616 -0.00013 0.00000 0.00297 0.00292 1.52908 A50 1.42963 -0.00002 0.00000 0.00708 0.00703 1.43667 A51 2.18992 0.00033 0.00000 0.01802 0.01813 2.20805 A52 1.99421 0.00000 0.00000 -0.00557 -0.00576 1.98845 A53 2.08103 -0.00007 0.00000 -0.00471 -0.00488 2.07615 A54 2.08265 -0.00004 0.00000 -0.00562 -0.00579 2.07686 A55 0.92214 0.00015 0.00000 0.01164 0.01169 0.93383 A56 1.02538 0.00015 0.00000 0.01100 0.01102 1.03640 A57 1.69406 -0.00013 0.00000 -0.00588 -0.00587 1.68820 A58 1.90262 0.00006 0.00000 0.00203 0.00203 1.90465 A59 1.02572 0.00014 0.00000 0.01090 0.01093 1.03665 A60 0.94812 0.00011 0.00000 0.00811 0.00811 0.95623 A61 1.88270 -0.00014 0.00000 -0.00683 -0.00687 1.87583 A62 1.51268 0.00003 0.00000 -0.00155 -0.00154 1.51114 A63 1.90231 0.00007 0.00000 0.00194 0.00194 1.90426 A64 1.69426 -0.00013 0.00000 -0.00587 -0.00586 1.68840 A65 1.51241 0.00002 0.00000 -0.00163 -0.00162 1.51079 A66 1.88232 -0.00012 0.00000 -0.00678 -0.00682 1.87550 A67 2.06094 0.00005 0.00000 -0.00019 -0.00022 2.06072 A68 2.11883 -0.00020 0.00000 -0.00668 -0.00691 2.11192 A69 2.06089 0.00005 0.00000 -0.00012 -0.00015 2.06073 A70 0.83425 0.00022 0.00000 0.01184 0.01193 0.84618 A71 0.84423 0.00017 0.00000 0.01131 0.01139 0.85563 A72 1.44731 0.00013 0.00000 0.00589 0.00588 1.45319 A73 2.27689 0.00007 0.00000 0.01409 0.01415 2.29104 A74 0.74343 0.00022 0.00000 0.01114 0.01123 0.75467 A75 2.18990 0.00033 0.00000 0.01812 0.01824 2.20814 A76 1.42953 -0.00002 0.00000 0.00692 0.00687 1.43641 A77 1.52698 -0.00014 0.00000 0.00276 0.00272 1.52970 A78 2.11913 0.00016 0.00000 0.01813 0.01822 2.13735 A79 1.49387 -0.00006 0.00000 0.00322 0.00317 1.49704 A80 2.08249 -0.00004 0.00000 -0.00548 -0.00565 2.07684 A81 2.08082 -0.00006 0.00000 -0.00477 -0.00492 2.07590 A82 1.99422 0.00000 0.00000 -0.00555 -0.00574 1.98848 D1 -0.29409 -0.00013 0.00000 -0.02076 -0.02074 -0.31483 D2 -2.88918 0.00007 0.00000 0.01239 0.01235 -2.87683 D3 2.02387 0.00002 0.00000 -0.00138 -0.00137 2.02250 D4 1.62005 -0.00010 0.00000 -0.00538 -0.00538 1.61467 D5 -3.12028 0.00021 0.00000 0.00452 0.00447 -3.11581 D6 0.56782 0.00040 0.00000 0.03767 0.03756 0.60538 D7 -0.80232 0.00035 0.00000 0.02390 0.02384 -0.77848 D8 -1.20614 0.00023 0.00000 0.01990 0.01983 -1.18631 D9 -2.31779 -0.00014 0.00000 -0.01928 -0.01927 -2.33706 D10 1.37031 0.00005 0.00000 0.01387 0.01382 1.38413 D11 0.00017 0.00000 0.00000 0.00010 0.00010 0.00027 D12 -0.40365 -0.00012 0.00000 -0.00390 -0.00391 -0.40756 D13 -1.96692 -0.00011 0.00000 -0.01496 -0.01494 -1.98186 D14 1.72117 0.00009 0.00000 0.01819 0.01815 1.73932 D15 0.35103 0.00004 0.00000 0.00442 0.00443 0.35546 D16 -0.05279 -0.00008 0.00000 0.00042 0.00042 -0.05237 D17 2.88896 -0.00007 0.00000 -0.01255 -0.01251 2.87645 D18 0.29363 0.00014 0.00000 0.02099 0.02098 0.31461 D19 -1.61937 0.00011 0.00000 0.00567 0.00567 -1.61369 D20 -2.02384 -0.00002 0.00000 0.00140 0.00139 -2.02245 D21 -0.56808 -0.00040 0.00000 -0.03782 -0.03772 -0.60580 D22 3.11977 -0.00020 0.00000 -0.00428 -0.00423 3.11554 D23 1.20678 -0.00022 0.00000 -0.01960 -0.01953 1.18724 D24 0.80230 -0.00035 0.00000 -0.02387 -0.02382 0.77848 D25 -1.37020 -0.00005 0.00000 -0.01399 -0.01394 -1.38414 D26 2.31765 0.00015 0.00000 0.01955 0.01955 2.33720 D27 0.40466 0.00013 0.00000 0.00423 0.00424 0.40890 D28 0.00018 0.00000 0.00000 -0.00004 -0.00004 0.00014 D29 -1.72091 -0.00009 0.00000 -0.01824 -0.01820 -1.73911 D30 1.96694 0.00012 0.00000 0.01530 0.01528 1.98223 D31 0.05395 0.00009 0.00000 -0.00002 -0.00002 0.05393 D32 -0.35053 -0.00004 0.00000 -0.00429 -0.00430 -0.35483 D33 2.46245 0.00003 0.00000 -0.00024 -0.00024 2.46220 D34 1.44252 -0.00009 0.00000 -0.00441 -0.00447 1.43805 D35 1.99439 -0.00008 0.00000 -0.00263 -0.00264 1.99175 D36 -2.14642 -0.00002 0.00000 0.00216 0.00219 -2.14423 D37 -1.67464 0.00005 0.00000 -0.00259 -0.00262 -1.67727 D38 -2.69457 -0.00007 0.00000 -0.00676 -0.00685 -2.70142 D39 -2.14270 -0.00006 0.00000 -0.00498 -0.00502 -2.14772 D40 -0.00033 0.00000 0.00000 -0.00019 -0.00019 -0.00052 D41 -2.07804 0.00011 0.00000 0.00356 0.00360 -2.07444 D42 -3.09796 -0.00001 0.00000 -0.00060 -0.00063 -3.09859 D43 -2.54609 -0.00001 0.00000 0.00117 0.00120 -2.54490 D44 -0.40372 0.00005 0.00000 0.00596 0.00603 -0.39769 D45 -2.53480 0.00010 0.00000 0.00233 0.00235 -2.53245 D46 2.72846 -0.00002 0.00000 -0.00184 -0.00188 2.72658 D47 -3.00286 -0.00002 0.00000 -0.00006 -0.00005 -3.00291 D48 -0.86049 0.00004 0.00000 0.00473 0.00478 -0.85571 D49 -1.44208 0.00008 0.00000 0.00442 0.00448 -1.43760 D50 -2.46183 -0.00005 0.00000 0.00005 0.00005 -2.46178 D51 2.14611 0.00002 0.00000 -0.00233 -0.00236 2.14375 D52 -1.99503 0.00008 0.00000 0.00226 0.00228 -1.99275 D53 2.69464 0.00006 0.00000 0.00683 0.00693 2.70157 D54 1.67489 -0.00006 0.00000 0.00246 0.00250 1.67739 D55 -0.00035 0.00000 0.00000 0.00008 0.00008 -0.00027 D56 2.14169 0.00006 0.00000 0.00468 0.00472 2.14641 D57 3.09870 0.00001 0.00000 0.00080 0.00083 3.09953 D58 2.07895 -0.00011 0.00000 -0.00357 -0.00360 2.07535 D59 0.40370 -0.00005 0.00000 -0.00595 -0.00602 0.39769 D60 2.54575 0.00001 0.00000 -0.00135 -0.00138 2.54437 D61 -2.72766 0.00002 0.00000 0.00208 0.00212 -2.72555 D62 2.53577 -0.00010 0.00000 -0.00229 -0.00231 2.53346 D63 0.86053 -0.00004 0.00000 -0.00467 -0.00473 0.85580 D64 3.00257 0.00002 0.00000 -0.00007 -0.00009 3.00248 D65 0.40373 -0.00006 0.00000 -0.00611 -0.00618 0.39755 D66 0.86049 -0.00005 0.00000 -0.00486 -0.00492 0.85557 D67 -0.00033 0.00000 0.00000 -0.00019 -0.00019 -0.00052 D68 2.14615 0.00002 0.00000 -0.00254 -0.00257 2.14359 D69 2.54576 0.00000 0.00000 -0.00130 -0.00133 2.54443 D70 3.00252 0.00001 0.00000 -0.00005 -0.00007 3.00245 D71 2.14170 0.00006 0.00000 0.00462 0.00466 2.14636 D72 -1.99500 0.00008 0.00000 0.00227 0.00228 -1.99272 D73 2.07867 -0.00011 0.00000 -0.00342 -0.00346 2.07522 D74 2.53544 -0.00010 0.00000 -0.00217 -0.00219 2.53324 D75 1.67462 -0.00006 0.00000 0.00250 0.00253 1.67715 D76 -2.46209 -0.00004 0.00000 0.00015 0.00016 -2.46193 D77 3.09865 0.00001 0.00000 0.00078 0.00081 3.09945 D78 -2.72778 0.00002 0.00000 0.00203 0.00207 -2.72571 D79 2.69459 0.00007 0.00000 0.00670 0.00679 2.70138 D80 -1.44212 0.00009 0.00000 0.00435 0.00442 -1.43770 D81 -2.01984 -0.00013 0.00000 -0.00344 -0.00347 -2.02331 D82 -0.92350 0.00025 0.00000 0.01292 0.01304 -0.91047 D83 2.02027 0.00014 0.00000 0.00376 0.00378 2.02405 D84 -0.40372 0.00005 0.00000 0.00611 0.00618 -0.39754 D85 -0.86034 0.00004 0.00000 0.00480 0.00486 -0.85548 D86 -2.14676 -0.00002 0.00000 0.00238 0.00241 -2.14435 D87 -0.00035 0.00000 0.00000 0.00008 0.00008 -0.00027 D88 -2.54584 -0.00001 0.00000 0.00127 0.00130 -2.54454 D89 -3.00245 -0.00002 0.00000 -0.00004 -0.00002 -3.00247 D90 1.99431 -0.00008 0.00000 -0.00246 -0.00247 1.99184 D91 -2.14246 -0.00006 0.00000 -0.00476 -0.00480 -2.14727 D92 -3.09780 -0.00001 0.00000 -0.00049 -0.00052 -3.09832 D93 2.72877 -0.00003 0.00000 -0.00180 -0.00184 2.72693 D94 1.44234 -0.00008 0.00000 -0.00423 -0.00429 1.43805 D95 -2.69443 -0.00007 0.00000 -0.00653 -0.00662 -2.70105 D96 -2.07780 0.00010 0.00000 0.00363 0.00367 -2.07413 D97 -2.53442 0.00009 0.00000 0.00232 0.00235 -2.53207 D98 2.46235 0.00003 0.00000 -0.00010 -0.00011 2.46224 D99 -1.67443 0.00005 0.00000 -0.00240 -0.00244 -1.67686 D100 -2.02040 -0.00013 0.00000 -0.00360 -0.00363 -2.02403 D101 0.00017 0.00000 0.00000 0.00010 0.00010 0.00027 D102 -0.35035 -0.00004 0.00000 -0.00423 -0.00424 -0.35459 D103 -2.02419 -0.00001 0.00000 0.00158 0.00158 -2.02261 D104 0.80224 -0.00035 0.00000 -0.02354 -0.02349 0.77875 D105 0.40464 0.00012 0.00000 0.00433 0.00434 0.40898 D106 0.05412 0.00008 0.00000 -0.00001 0.00000 0.05412 D107 -1.61972 0.00011 0.00000 0.00581 0.00582 -1.61390 D108 1.20671 -0.00023 0.00000 -0.01932 -0.01925 1.18746 D109 2.31812 0.00015 0.00000 0.01953 0.01953 2.33765 D110 1.96760 0.00011 0.00000 0.01520 0.01518 1.98278 D111 0.29376 0.00014 0.00000 0.02102 0.02101 0.31476 D112 3.12019 -0.00020 0.00000 -0.00411 -0.00406 3.11613 D113 -1.36973 -0.00005 0.00000 -0.01399 -0.01395 -1.38367 D114 -1.72024 -0.00009 0.00000 -0.01832 -0.01829 -1.73853 D115 2.88910 -0.00007 0.00000 -0.01251 -0.01247 2.87663 D116 -0.56765 -0.00040 0.00000 -0.03764 -0.03753 -0.60519 D117 0.00018 0.00000 0.00000 -0.00004 -0.00004 0.00014 D118 -0.40356 -0.00013 0.00000 -0.00412 -0.00413 -0.40769 D119 1.37051 0.00006 0.00000 0.01417 0.01412 1.38464 D120 -2.31805 -0.00014 0.00000 -0.01907 -0.01907 -2.33712 D121 0.35100 0.00004 0.00000 0.00426 0.00427 0.35526 D122 -0.05274 -0.00009 0.00000 0.00017 0.00018 -0.05257 D123 1.72133 0.00009 0.00000 0.01846 0.01843 1.73976 D124 -1.96724 -0.00011 0.00000 -0.01478 -0.01476 -1.98200 D125 -0.80216 0.00035 0.00000 0.02354 0.02349 -0.77867 D126 -1.20590 0.00022 0.00000 0.01946 0.01940 -1.18650 D127 0.56817 0.00040 0.00000 0.03775 0.03765 0.60582 D128 -3.12039 0.00020 0.00000 0.00451 0.00446 -3.11593 D129 2.02428 0.00001 0.00000 -0.00160 -0.00159 2.02269 D130 1.62054 -0.00011 0.00000 -0.00568 -0.00568 1.61486 D131 -2.88857 0.00007 0.00000 0.01261 0.01257 -2.87600 D132 -0.29395 -0.00013 0.00000 -0.02063 -0.02062 -0.31457 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048329 0.001800 NO RMS Displacement 0.008717 0.001200 NO Predicted change in Energy=-7.028463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403722 -0.000120 -0.305193 2 1 0 1.770634 -0.000210 -1.316610 3 6 0 0.991677 1.207843 0.239572 4 1 0 1.311599 2.124126 -0.224182 5 1 0 0.857919 1.281574 1.303071 6 6 0 0.991804 -1.207909 0.240102 7 1 0 0.858605 -1.280674 1.303748 8 1 0 1.311536 -2.124429 -0.223275 9 1 0 -1.311396 -2.124457 0.222985 10 6 0 -0.991497 -1.207837 -0.240066 11 1 0 -0.857961 -1.280362 -1.303694 12 6 0 -1.403506 -0.000168 0.305361 13 1 0 -1.770587 -0.000416 1.316718 14 6 0 -0.991673 1.207839 -0.239585 15 1 0 -0.858723 1.280972 -1.303235 16 1 0 -1.311715 2.124084 0.224153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075913 0.000000 3 C 1.387705 2.118459 0.000000 4 H 2.127785 2.432470 1.075636 0.000000 5 H 2.127711 3.055936 1.074411 1.802283 0.000000 6 C 1.387723 2.118600 2.415752 3.379391 2.710231 7 H 2.127361 3.055759 2.709778 3.759313 2.562248 8 H 2.127886 2.432789 3.379434 4.248555 3.759835 9 H 3.487642 4.047430 4.050758 5.013035 4.180139 10 C 2.683262 3.201043 3.162047 4.050491 3.463926 11 H 2.784104 2.923776 3.463235 4.178860 4.037696 12 C 2.872857 3.564541 2.683378 3.487812 2.784301 13 H 3.564665 4.413011 3.201599 4.048200 2.924505 14 C 2.683540 3.201516 2.040408 2.478887 2.409609 15 H 2.784949 2.924914 2.410307 2.566234 3.120848 16 H 3.487986 4.048141 2.478981 2.661349 2.565385 6 7 8 9 10 6 C 0.000000 7 H 1.074421 0.000000 8 H 1.075619 1.802462 0.000000 9 H 2.478928 2.566890 2.660624 0.000000 10 C 2.040598 2.410714 2.478787 1.075613 0.000000 11 H 2.410433 3.121755 2.566413 1.802457 1.074429 12 C 2.683357 2.784532 3.487606 2.127880 1.387698 13 H 3.201241 2.924360 4.047529 2.432830 2.118590 14 C 3.162296 3.463828 4.050808 3.379407 2.415676 15 H 3.464226 4.038268 4.180083 3.759150 2.709636 16 H 4.050756 4.179497 5.013133 4.248541 3.379310 11 12 13 14 15 11 H 0.000000 12 C 2.127340 0.000000 13 H 3.055767 1.075914 0.000000 14 C 2.709492 1.387751 2.118647 0.000000 15 H 2.561334 2.127367 3.055749 1.074418 0.000000 16 H 3.759050 2.127784 2.432645 1.075632 1.802485 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 -1.408294 0.001391 0.283034 2 1 0 -1.791112 0.001706 1.288538 3 6 0 -0.986448 1.208912 -0.255170 4 1 0 -1.312689 2.125538 0.203476 5 1 0 -0.835857 1.282481 -1.316428 6 6 0 -0.989086 -1.206838 -0.255690 7 1 0 -0.839204 -1.279765 -1.317102 8 1 0 -1.317043 -2.123015 0.202591 9 1 0 1.312600 -2.125787 -0.202244 10 6 0 0.986394 -1.208824 0.255699 11 1 0 0.836023 -1.281186 1.317090 12 6 0 1.408213 -0.001596 -0.283168 13 1 0 1.791200 -0.002249 -1.288609 14 6 0 0.989096 1.206851 0.255209 15 1 0 0.839463 1.280146 1.316629 16 1 0 1.317368 2.122751 -0.203428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5787233 4.0029312 2.4587398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.3571891449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619205505 A.U. after 10 cycles Convg = 0.7781D-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 0.001854642 -0.000021226 -0.000444868 2 1 0.000151430 -0.000009296 0.000006223 3 6 -0.001321345 -0.000268004 -0.000184647 4 1 -0.000603549 0.000273547 -0.000209752 5 1 -0.000288876 -0.000101576 -0.000246749 6 6 -0.001265751 0.000380556 -0.000221405 7 1 -0.000372115 0.000040525 -0.000267490 8 1 -0.000584645 -0.000277618 -0.000199045 9 1 0.000596255 -0.000282284 0.000207551 10 6 0.001271910 0.000357753 0.000212756 11 1 0.000350058 0.000040263 0.000269927 12 6 -0.001876257 0.000001778 0.000439095 13 1 -0.000134196 0.000000339 -0.000003748 14 6 0.001254509 -0.000379658 0.000191322 15 1 0.000351971 -0.000040031 0.000260390 16 1 0.000615958 0.000284933 0.000190439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876257 RMS 0.000599636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000369642 RMS 0.000121550 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 --- -0.02309 0.00671 0.01746 0.01882 0.02035 Eigenvalues --- 0.02401 0.03246 0.03727 0.03743 0.04008 Eigenvalues --- 0.04163 0.04189 0.04442 0.04888 0.04938 Eigenvalues --- 0.04970 0.05175 0.05758 0.05959 0.06084 Eigenvalues --- 0.06763 0.06784 0.06794 0.09566 0.10092 Eigenvalues --- 0.10230 0.10504 0.12723 0.24739 0.24913 Eigenvalues --- 0.25025 0.26253 0.27010 0.27566 0.28023 Eigenvalues --- 0.28279 0.31615 0.32240 0.32605 0.33131 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R19 R14 1 -0.31474 0.31333 -0.23742 -0.23724 0.23652 R13 R16 R21 R23 R12 1 0.23584 0.16327 -0.16099 -0.16095 0.16030 RFO step: Lambda0=4.111427292D-10 Lambda=-1.61183558D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394581 RMS(Int)= 0.00002270 Iteration 2 RMS(Cart)= 0.00001413 RMS(Int)= 0.00001573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03318 0.00005 0.00000 0.00013 0.00013 2.03331 R2 2.62238 0.00019 0.00000 0.00277 0.00276 2.62515 R3 2.62242 0.00017 0.00000 0.00273 0.00273 2.62515 R4 5.07063 0.00016 0.00000 -0.02087 -0.02087 5.04976 R5 5.26119 -0.00004 0.00000 -0.01686 -0.01684 5.24436 R6 5.07116 0.00016 0.00000 -0.02096 -0.02096 5.05020 R7 5.26279 -0.00004 0.00000 -0.01685 -0.01683 5.24597 R8 2.03266 0.00022 0.00000 0.00039 0.00037 2.03302 R9 2.03034 -0.00003 0.00000 0.00001 0.00000 2.03034 R10 5.07085 0.00017 0.00000 -0.02091 -0.02091 5.04994 R11 3.85581 -0.00027 0.00000 -0.04069 -0.04071 3.81511 R12 4.55482 -0.00036 0.00000 -0.03212 -0.03212 4.52270 R13 4.68460 -0.00031 0.00000 -0.03436 -0.03436 4.65024 R14 4.68442 -0.00030 0.00000 -0.03406 -0.03406 4.65036 R15 5.26157 -0.00004 0.00000 -0.01699 -0.01697 5.24460 R16 4.55350 -0.00035 0.00000 -0.03195 -0.03195 4.52155 R17 2.03036 -0.00001 0.00000 0.00001 0.00000 2.03036 R18 2.03263 0.00023 0.00000 0.00042 0.00039 2.03302 R19 4.68449 -0.00030 0.00000 -0.03407 -0.03407 4.65043 R20 3.85617 -0.00027 0.00000 -0.04081 -0.04082 3.81535 R21 4.55506 -0.00037 0.00000 -0.03225 -0.03225 4.52281 R22 5.07081 0.00016 0.00000 -0.02108 -0.02108 5.04973 R23 4.55559 -0.00037 0.00000 -0.03250 -0.03250 4.52309 R24 5.26200 -0.00004 0.00000 -0.01729 -0.01727 5.24473 R25 4.68423 -0.00030 0.00000 -0.03401 -0.03401 4.65022 R26 2.03261 0.00023 0.00000 0.00042 0.00040 2.03301 R27 2.03038 -0.00001 0.00000 0.00001 -0.00001 2.03037 R28 2.62237 0.00018 0.00000 0.00275 0.00275 2.62512 R29 2.03318 0.00004 0.00000 0.00011 0.00011 2.03330 R30 2.62247 0.00017 0.00000 0.00270 0.00270 2.62517 R31 2.03036 -0.00001 0.00000 0.00000 -0.00002 2.03034 R32 2.03265 0.00023 0.00000 0.00042 0.00039 2.03304 A1 2.06050 0.00009 0.00000 0.00038 0.00037 2.06087 A2 2.06070 0.00009 0.00000 0.00025 0.00024 2.06094 A3 1.90413 0.00007 0.00000 0.00161 0.00161 1.90574 A4 1.51061 0.00008 0.00000 0.00026 0.00026 1.51087 A5 1.90438 0.00008 0.00000 0.00167 0.00168 1.90605 A6 1.51095 0.00008 0.00000 0.00032 0.00033 1.51128 A7 2.11206 -0.00024 0.00000 -0.00454 -0.00460 2.10746 A8 1.68828 -0.00019 0.00000 -0.00439 -0.00440 1.68389 A9 1.87534 -0.00015 0.00000 -0.00472 -0.00473 1.87061 A10 1.68827 -0.00019 0.00000 -0.00446 -0.00447 1.68381 A11 1.87553 -0.00016 0.00000 -0.00478 -0.00479 1.87074 A12 0.93379 -0.00003 0.00000 0.00391 0.00391 0.93770 A13 1.03627 -0.00001 0.00000 0.00388 0.00387 1.04015 A14 1.03634 -0.00001 0.00000 0.00386 0.00386 1.04020 A15 0.95582 0.00002 0.00000 0.00297 0.00297 0.95879 A16 2.07596 -0.00006 0.00000 -0.00127 -0.00130 2.07466 A17 2.07748 0.00003 0.00000 -0.00268 -0.00270 2.07478 A18 1.45331 0.00018 0.00000 0.00439 0.00439 1.45770 A19 2.20829 0.00023 0.00000 0.00973 0.00977 2.21806 A20 1.98814 0.00004 0.00000 -0.00195 -0.00197 1.98617 A21 2.29101 -0.00011 0.00000 0.00386 0.00386 2.29486 A22 1.49725 -0.00013 0.00000 0.00005 0.00004 1.49729 A23 1.52961 -0.00017 0.00000 -0.00142 -0.00143 1.52818 A24 2.13641 -0.00001 0.00000 0.00597 0.00599 2.14240 A25 1.43550 -0.00009 0.00000 0.00123 0.00122 1.43672 A26 0.85542 0.00006 0.00000 0.00471 0.00473 0.86015 A27 0.84620 0.00007 0.00000 0.00516 0.00517 0.85137 A28 0.75464 0.00010 0.00000 0.00523 0.00526 0.75989 A29 2.07687 0.00008 0.00000 -0.00229 -0.00232 2.07455 A30 2.07612 -0.00007 0.00000 -0.00132 -0.00135 2.07476 A31 2.20790 0.00024 0.00000 0.00979 0.00982 2.21772 A32 1.45332 0.00019 0.00000 0.00445 0.00446 1.45778 A33 1.98846 0.00001 0.00000 -0.00225 -0.00227 1.98619 A34 1.43701 -0.00012 0.00000 0.00091 0.00090 1.43791 A35 2.13752 -0.00004 0.00000 0.00571 0.00573 2.14325 A36 1.52894 -0.00017 0.00000 -0.00134 -0.00135 1.52760 A37 1.49732 -0.00013 0.00000 0.00015 0.00014 1.49746 A38 2.29073 -0.00011 0.00000 0.00398 0.00398 2.29471 A39 0.75461 0.00010 0.00000 0.00521 0.00524 0.75985 A40 0.84625 0.00007 0.00000 0.00516 0.00518 0.85143 A41 0.85540 0.00006 0.00000 0.00474 0.00475 0.86015 A42 0.85539 0.00006 0.00000 0.00474 0.00476 0.86015 A43 0.84629 0.00006 0.00000 0.00512 0.00514 0.85143 A44 2.29094 -0.00011 0.00000 0.00390 0.00390 2.29484 A45 1.45339 0.00019 0.00000 0.00438 0.00438 1.45777 A46 0.75460 0.00010 0.00000 0.00522 0.00525 0.75985 A47 1.49754 -0.00013 0.00000 0.00008 0.00007 1.49761 A48 2.13712 -0.00003 0.00000 0.00589 0.00591 2.14304 A49 1.52908 -0.00017 0.00000 -0.00137 -0.00138 1.52770 A50 1.43667 -0.00012 0.00000 0.00107 0.00106 1.43772 A51 2.20805 0.00023 0.00000 0.00967 0.00970 2.21775 A52 1.98845 0.00001 0.00000 -0.00223 -0.00225 1.98620 A53 2.07615 -0.00006 0.00000 -0.00129 -0.00132 2.07484 A54 2.07686 0.00008 0.00000 -0.00235 -0.00237 2.07449 A55 0.93383 -0.00003 0.00000 0.00394 0.00393 0.93776 A56 1.03640 0.00000 0.00000 0.00392 0.00392 1.04032 A57 1.68820 -0.00018 0.00000 -0.00437 -0.00438 1.68382 A58 1.90465 0.00007 0.00000 0.00154 0.00154 1.90619 A59 1.03665 -0.00002 0.00000 0.00378 0.00377 1.04042 A60 0.95623 0.00001 0.00000 0.00289 0.00289 0.95912 A61 1.87583 -0.00017 0.00000 -0.00480 -0.00481 1.87101 A62 1.51114 0.00008 0.00000 0.00018 0.00019 1.51133 A63 1.90426 0.00007 0.00000 0.00154 0.00154 1.90580 A64 1.68840 -0.00019 0.00000 -0.00440 -0.00441 1.68399 A65 1.51079 0.00008 0.00000 0.00016 0.00016 1.51095 A66 1.87550 -0.00016 0.00000 -0.00468 -0.00469 1.87082 A67 2.06072 0.00009 0.00000 0.00029 0.00028 2.06100 A68 2.11192 -0.00024 0.00000 -0.00453 -0.00459 2.10733 A69 2.06073 0.00009 0.00000 0.00032 0.00031 2.06105 A70 0.84618 0.00007 0.00000 0.00515 0.00516 0.85134 A71 0.85563 0.00005 0.00000 0.00462 0.00463 0.86026 A72 1.45319 0.00019 0.00000 0.00441 0.00442 1.45761 A73 2.29104 -0.00011 0.00000 0.00369 0.00369 2.29473 A74 0.75467 0.00010 0.00000 0.00526 0.00528 0.75995 A75 2.20814 0.00024 0.00000 0.00973 0.00976 2.21790 A76 1.43641 -0.00011 0.00000 0.00105 0.00104 1.43744 A77 1.52970 -0.00018 0.00000 -0.00157 -0.00158 1.52812 A78 2.13735 -0.00004 0.00000 0.00586 0.00588 2.14323 A79 1.49704 -0.00012 0.00000 0.00001 0.00000 1.49703 A80 2.07684 0.00008 0.00000 -0.00228 -0.00230 2.07454 A81 2.07590 -0.00006 0.00000 -0.00128 -0.00131 2.07459 A82 1.98848 0.00001 0.00000 -0.00222 -0.00224 1.98624 D1 -0.31483 0.00004 0.00000 -0.00780 -0.00780 -0.32263 D2 -2.87683 -0.00001 0.00000 0.00379 0.00379 -2.87304 D3 2.02250 0.00000 0.00000 -0.00077 -0.00077 2.02172 D4 1.61467 -0.00008 0.00000 -0.00278 -0.00278 1.61189 D5 -3.11581 0.00024 0.00000 0.00502 0.00499 -3.11082 D6 0.60538 0.00020 0.00000 0.01661 0.01658 0.62196 D7 -0.77848 0.00021 0.00000 0.01205 0.01202 -0.76646 D8 -1.18631 0.00012 0.00000 0.01004 0.01001 -1.17630 D9 -2.33706 0.00004 0.00000 -0.00702 -0.00702 -2.34408 D10 1.38413 -0.00001 0.00000 0.00457 0.00457 1.38870 D11 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D12 -0.40756 -0.00009 0.00000 -0.00200 -0.00200 -0.40956 D13 -1.98186 0.00000 0.00000 -0.00558 -0.00558 -1.98744 D14 1.73932 -0.00005 0.00000 0.00601 0.00601 1.74534 D15 0.35546 -0.00003 0.00000 0.00145 0.00145 0.35691 D16 -0.05237 -0.00012 0.00000 -0.00055 -0.00055 -0.05292 D17 2.87645 0.00002 0.00000 -0.00365 -0.00365 2.87280 D18 0.31461 -0.00003 0.00000 0.00798 0.00798 0.32259 D19 -1.61369 0.00009 0.00000 0.00284 0.00284 -1.61086 D20 -2.02245 0.00000 0.00000 0.00078 0.00078 -2.02168 D21 -0.60580 -0.00019 0.00000 -0.01645 -0.01641 -0.62221 D22 3.11554 -0.00024 0.00000 -0.00482 -0.00479 3.11076 D23 1.18724 -0.00012 0.00000 -0.00996 -0.00993 1.17731 D24 0.77848 -0.00021 0.00000 -0.01202 -0.01199 0.76649 D25 -1.38414 0.00002 0.00000 -0.00445 -0.00444 -1.38859 D26 2.33720 -0.00003 0.00000 0.00718 0.00718 2.34438 D27 0.40890 0.00009 0.00000 0.00204 0.00204 0.41094 D28 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D29 -1.73911 0.00005 0.00000 -0.00588 -0.00588 -1.74499 D30 1.98223 0.00001 0.00000 0.00575 0.00575 1.98798 D31 0.05393 0.00012 0.00000 0.00061 0.00061 0.05454 D32 -0.35483 0.00003 0.00000 -0.00145 -0.00145 -0.35628 D33 2.46220 0.00003 0.00000 0.00039 0.00039 2.46259 D34 1.43805 -0.00005 0.00000 -0.00216 -0.00219 1.43587 D35 1.99175 -0.00008 0.00000 -0.00299 -0.00300 1.98875 D36 -2.14423 -0.00004 0.00000 0.00113 0.00114 -2.14309 D37 -1.67727 0.00007 0.00000 -0.00075 -0.00076 -1.67803 D38 -2.70142 -0.00001 0.00000 -0.00330 -0.00333 -2.70475 D39 -2.14772 -0.00005 0.00000 -0.00413 -0.00414 -2.15187 D40 -0.00052 0.00000 0.00000 -0.00001 -0.00001 -0.00053 D41 -2.07444 0.00007 0.00000 0.00225 0.00226 -2.07218 D42 -3.09859 -0.00001 0.00000 -0.00030 -0.00031 -3.09891 D43 -2.54490 -0.00004 0.00000 -0.00112 -0.00112 -2.54602 D44 -0.39769 0.00000 0.00000 0.00299 0.00301 -0.39468 D45 -2.53245 0.00008 0.00000 0.00171 0.00172 -2.53074 D46 2.72658 -0.00001 0.00000 -0.00084 -0.00086 2.72572 D47 -3.00291 -0.00004 0.00000 -0.00167 -0.00167 -3.00458 D48 -0.85571 0.00001 0.00000 0.00245 0.00247 -0.85324 D49 -1.43760 0.00004 0.00000 0.00205 0.00207 -1.43552 D50 -2.46178 -0.00005 0.00000 -0.00060 -0.00060 -2.46238 D51 2.14375 0.00003 0.00000 -0.00125 -0.00126 2.14249 D52 -1.99275 0.00008 0.00000 0.00282 0.00283 -1.98992 D53 2.70157 0.00001 0.00000 0.00334 0.00337 2.70494 D54 1.67739 -0.00008 0.00000 0.00069 0.00070 1.67809 D55 -0.00027 0.00000 0.00000 0.00004 0.00004 -0.00023 D56 2.14641 0.00005 0.00000 0.00412 0.00413 2.15054 D57 3.09953 0.00001 0.00000 0.00031 0.00032 3.09985 D58 2.07535 -0.00008 0.00000 -0.00234 -0.00235 2.07300 D59 0.39769 0.00000 0.00000 -0.00299 -0.00301 0.39468 D60 2.54437 0.00005 0.00000 0.00108 0.00108 2.54545 D61 -2.72555 0.00000 0.00000 0.00086 0.00088 -2.72467 D62 2.53346 -0.00009 0.00000 -0.00179 -0.00180 2.53166 D63 0.85580 -0.00001 0.00000 -0.00244 -0.00245 0.85335 D64 3.00248 0.00004 0.00000 0.00163 0.00164 3.00412 D65 0.39755 0.00000 0.00000 -0.00302 -0.00304 0.39451 D66 0.85557 -0.00001 0.00000 -0.00246 -0.00248 0.85310 D67 -0.00052 0.00000 0.00000 -0.00001 -0.00001 -0.00053 D68 2.14359 0.00003 0.00000 -0.00127 -0.00128 2.14231 D69 2.54443 0.00004 0.00000 0.00110 0.00110 2.54553 D70 3.00245 0.00004 0.00000 0.00166 0.00166 3.00412 D71 2.14636 0.00005 0.00000 0.00412 0.00413 2.15049 D72 -1.99272 0.00008 0.00000 0.00286 0.00287 -1.98985 D73 2.07522 -0.00007 0.00000 -0.00222 -0.00223 2.07299 D74 2.53324 -0.00008 0.00000 -0.00166 -0.00167 2.53158 D75 1.67715 -0.00007 0.00000 0.00079 0.00080 1.67795 D76 -2.46193 -0.00004 0.00000 -0.00047 -0.00047 -2.46240 D77 3.09945 0.00001 0.00000 0.00033 0.00035 3.09980 D78 -2.72571 0.00000 0.00000 0.00090 0.00091 -2.72480 D79 2.70138 0.00001 0.00000 0.00335 0.00338 2.70476 D80 -1.43770 0.00005 0.00000 0.00209 0.00211 -1.43558 D81 -2.02331 -0.00011 0.00000 -0.00264 -0.00264 -2.02595 D82 -0.91047 0.00012 0.00000 0.00584 0.00585 -0.90462 D83 2.02405 0.00012 0.00000 0.00275 0.00276 2.02681 D84 -0.39754 0.00000 0.00000 0.00302 0.00304 -0.39450 D85 -0.85548 0.00000 0.00000 0.00241 0.00243 -0.85305 D86 -2.14435 -0.00003 0.00000 0.00128 0.00129 -2.14307 D87 -0.00027 0.00000 0.00000 0.00004 0.00004 -0.00023 D88 -2.54454 -0.00005 0.00000 -0.00115 -0.00115 -2.54568 D89 -3.00247 -0.00004 0.00000 -0.00176 -0.00176 -3.00422 D90 1.99184 -0.00008 0.00000 -0.00289 -0.00290 1.98894 D91 -2.14727 -0.00005 0.00000 -0.00413 -0.00414 -2.15141 D92 -3.09832 -0.00001 0.00000 -0.00031 -0.00032 -3.09865 D93 2.72693 -0.00001 0.00000 -0.00091 -0.00093 2.72600 D94 1.43805 -0.00005 0.00000 -0.00205 -0.00207 1.43598 D95 -2.70105 -0.00001 0.00000 -0.00329 -0.00332 -2.70437 D96 -2.07413 0.00007 0.00000 0.00221 0.00222 -2.07192 D97 -2.53207 0.00007 0.00000 0.00161 0.00161 -2.53046 D98 2.46224 0.00003 0.00000 0.00047 0.00047 2.46271 D99 -1.67686 0.00007 0.00000 -0.00076 -0.00078 -1.67764 D100 -2.02403 -0.00011 0.00000 -0.00267 -0.00267 -2.02670 D101 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D102 -0.35459 0.00003 0.00000 -0.00150 -0.00150 -0.35610 D103 -2.02261 0.00000 0.00000 0.00089 0.00090 -2.02172 D104 0.77875 -0.00021 0.00000 -0.01195 -0.01193 0.76683 D105 0.40898 0.00009 0.00000 0.00205 0.00205 0.41103 D106 0.05412 0.00012 0.00000 0.00054 0.00054 0.05466 D107 -1.61390 0.00009 0.00000 0.00294 0.00294 -1.61097 D108 1.18746 -0.00012 0.00000 -0.00991 -0.00989 1.17758 D109 2.33765 -0.00003 0.00000 0.00708 0.00708 2.34473 D110 1.98278 0.00000 0.00000 0.00557 0.00557 1.98835 D111 0.31476 -0.00003 0.00000 0.00797 0.00797 0.32273 D112 3.11613 -0.00024 0.00000 -0.00488 -0.00485 3.11128 D113 -1.38367 0.00002 0.00000 -0.00453 -0.00453 -1.38820 D114 -1.73853 0.00005 0.00000 -0.00604 -0.00604 -1.74457 D115 2.87663 0.00002 0.00000 -0.00364 -0.00364 2.87299 D116 -0.60519 -0.00019 0.00000 -0.01649 -0.01646 -0.62165 D117 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D118 -0.40769 -0.00009 0.00000 -0.00208 -0.00208 -0.40976 D119 1.38464 -0.00001 0.00000 0.00458 0.00458 1.38921 D120 -2.33712 0.00004 0.00000 -0.00687 -0.00687 -2.34399 D121 0.35526 -0.00003 0.00000 0.00143 0.00143 0.35669 D122 -0.05257 -0.00013 0.00000 -0.00063 -0.00063 -0.05319 D123 1.73976 -0.00005 0.00000 0.00603 0.00603 1.74578 D124 -1.98200 0.00000 0.00000 -0.00542 -0.00542 -1.98741 D125 -0.77867 0.00021 0.00000 0.01194 0.01191 -0.76676 D126 -1.18650 0.00012 0.00000 0.00989 0.00986 -1.17665 D127 0.60582 0.00020 0.00000 0.01654 0.01651 0.62233 D128 -3.11593 0.00025 0.00000 0.00510 0.00507 -3.11087 D129 2.02269 0.00000 0.00000 -0.00091 -0.00091 2.02177 D130 1.61486 -0.00009 0.00000 -0.00297 -0.00297 1.61189 D131 -2.87600 -0.00001 0.00000 0.00369 0.00368 -2.87232 D132 -0.31457 0.00004 0.00000 -0.00776 -0.00776 -0.32233 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.019678 0.001800 NO RMS Displacement 0.003947 0.001200 NO Predicted change in Energy=-8.206163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401722 -0.000068 -0.306159 2 1 0 1.769133 -0.000239 -1.317465 3 6 0 0.981290 1.207601 0.236574 4 1 0 1.302252 2.124535 -0.225621 5 1 0 0.850820 1.280871 1.300512 6 6 0 0.981391 -1.207531 0.237117 7 1 0 0.851221 -1.280166 1.301145 8 1 0 1.302322 -2.124704 -0.224620 9 1 0 -1.302125 -2.124820 0.224395 10 6 0 -0.981129 -1.207543 -0.237082 11 1 0 -0.850772 -1.279932 -1.301108 12 6 0 -1.401498 -0.000172 0.306323 13 1 0 -1.768950 -0.000416 1.317609 14 6 0 -0.981333 1.207496 -0.236646 15 1 0 -0.851586 1.280534 -1.300690 16 1 0 -1.302320 2.124412 0.225586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075979 0.000000 3 C 1.389168 2.120050 0.000000 4 H 2.128455 2.434085 1.075830 0.000000 5 H 2.127367 3.055870 1.074409 1.801289 0.000000 6 C 1.389170 2.120098 2.415131 3.379311 2.709243 7 H 2.127235 3.055796 2.709098 3.758515 2.561037 8 H 2.128522 2.434250 3.379351 4.249239 3.758699 9 H 3.479489 4.040272 4.039698 5.004230 4.170363 10 C 2.672218 3.191983 3.147755 4.039395 3.451440 11 H 2.775195 2.915782 3.450904 4.169243 4.027599 12 C 2.869351 3.562245 2.672313 3.479599 2.775323 13 H 3.562272 4.411536 3.192454 4.040948 2.916365 14 C 2.672451 3.192469 2.018868 2.460863 2.392702 15 H 2.776046 2.916990 2.393310 2.550908 3.108768 16 H 3.479657 4.040913 2.460801 2.643366 2.550106 6 7 8 9 10 6 C 0.000000 7 H 1.074418 0.000000 8 H 1.075827 1.801303 0.000000 9 H 2.460899 2.551417 2.642869 0.000000 10 C 2.018997 2.393517 2.460790 1.075823 0.000000 11 H 2.393366 3.109422 2.551133 1.801310 1.074424 12 C 2.672202 2.775392 3.479394 2.128548 1.389153 13 H 3.192015 2.916047 4.040270 2.434365 2.120113 14 C 3.147871 3.451307 4.039651 3.379319 2.415039 15 H 3.451828 4.028185 4.170478 3.758364 2.708979 16 H 4.039470 4.169619 5.004182 4.249233 3.379224 11 12 13 14 15 11 H 0.000000 12 C 2.127187 0.000000 13 H 3.055797 1.075974 0.000000 14 C 2.708768 1.389178 2.120166 0.000000 15 H 2.560466 2.127228 3.055794 1.074410 0.000000 16 H 3.758225 2.128430 2.434164 1.075838 1.801336 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 -1.407412 0.000907 0.278554 2 1 0 -1.794635 0.001015 1.282441 3 6 0 -0.975582 1.208277 -0.255831 4 1 0 -1.304954 2.125441 0.199947 5 1 0 -0.824171 1.281426 -1.316999 6 6 0 -0.977291 -1.206854 -0.256331 7 1 0 -0.826277 -1.279610 -1.317592 8 1 0 -1.307853 -2.123797 0.199025 9 1 0 1.304917 -2.125672 -0.198701 10 6 0 0.975526 -1.208166 0.256359 11 1 0 0.824227 -1.280434 1.317619 12 6 0 1.407307 -0.001094 -0.278698 13 1 0 1.794569 -0.001617 -1.282565 14 6 0 0.977358 1.206872 0.255883 15 1 0 0.826766 1.280031 1.317169 16 1 0 1.307985 2.123559 -0.199966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5833929 4.0462061 2.4745065 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8251691535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619292930 A.U. after 9 cycles Convg = 0.6616D-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 0.001244135 -0.000008132 -0.000410868 2 1 0.000207759 -0.000003424 0.000097206 3 6 0.000142639 -0.000504263 0.000238560 4 1 -0.000431743 0.000225763 -0.000168145 5 1 -0.000036765 -0.000011053 -0.000096078 6 6 0.000181690 0.000533027 0.000213428 7 1 -0.000096086 -0.000006023 -0.000110129 8 1 -0.000420134 -0.000221294 -0.000171523 9 1 0.000430095 -0.000222524 0.000179596 10 6 -0.000173908 0.000526734 -0.000217724 11 1 0.000082553 -0.000010084 0.000111596 12 6 -0.001271997 -0.000009297 0.000384737 13 1 -0.000194599 0.000002303 -0.000092144 14 6 -0.000188741 -0.000524042 -0.000218431 15 1 0.000089405 0.000005982 0.000101817 16 1 0.000435699 0.000226327 0.000158101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271997 RMS 0.000356847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204971 RMS 0.000080949 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 --- -0.02301 0.00741 0.01739 0.01886 0.02032 Eigenvalues --- 0.02386 0.03230 0.03709 0.03724 0.04015 Eigenvalues --- 0.04156 0.04190 0.04432 0.04874 0.04942 Eigenvalues --- 0.04968 0.05177 0.05781 0.05972 0.06069 Eigenvalues --- 0.06777 0.06800 0.06834 0.09592 0.10118 Eigenvalues --- 0.10258 0.10526 0.12764 0.24690 0.24852 Eigenvalues --- 0.24964 0.26191 0.26924 0.27497 0.27943 Eigenvalues --- 0.28210 0.31543 0.32196 0.32519 0.33075 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R19 R14 1 -0.31493 0.31387 -0.23704 -0.23685 0.23642 R13 R16 R21 R23 R12 1 0.23573 0.16334 -0.16080 -0.16075 0.16037 RFO step: Lambda0=2.849110618D-10 Lambda=-1.66942681D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068758 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 -0.00002 0.00000 -0.00006 -0.00006 2.03325 R2 2.62515 -0.00003 0.00000 0.00030 0.00030 2.62545 R3 2.62515 -0.00004 0.00000 0.00029 0.00029 2.62544 R4 5.04976 0.00020 0.00000 0.00159 0.00159 5.05135 R5 5.24436 0.00005 0.00000 -0.00032 -0.00032 5.24403 R6 5.05020 0.00020 0.00000 0.00156 0.00156 5.05176 R7 5.24597 0.00004 0.00000 -0.00044 -0.00044 5.24552 R8 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R9 2.03034 -0.00006 0.00000 -0.00016 -0.00016 2.03018 R10 5.04994 0.00020 0.00000 0.00162 0.00162 5.05156 R11 3.81511 0.00007 0.00000 -0.00132 -0.00132 3.81379 R12 4.52270 -0.00008 0.00000 -0.00290 -0.00290 4.51980 R13 4.65024 -0.00006 0.00000 -0.00333 -0.00333 4.64691 R14 4.65036 -0.00005 0.00000 -0.00327 -0.00327 4.64709 R15 5.24460 0.00005 0.00000 -0.00015 -0.00015 5.24445 R16 4.52155 -0.00007 0.00000 -0.00261 -0.00261 4.51895 R17 2.03036 -0.00004 0.00000 -0.00017 -0.00016 2.03019 R18 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R19 4.65043 -0.00005 0.00000 -0.00332 -0.00332 4.64710 R20 3.81535 0.00007 0.00000 -0.00141 -0.00141 3.81394 R21 4.52281 -0.00009 0.00000 -0.00299 -0.00299 4.51982 R22 5.04973 0.00020 0.00000 0.00156 0.00156 5.05129 R23 4.52309 -0.00009 0.00000 -0.00307 -0.00307 4.52002 R24 5.24473 0.00004 0.00000 -0.00046 -0.00046 5.24427 R25 4.65022 -0.00005 0.00000 -0.00327 -0.00327 4.64695 R26 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R27 2.03037 -0.00004 0.00000 -0.00017 -0.00017 2.03020 R28 2.62512 -0.00004 0.00000 0.00030 0.00030 2.62541 R29 2.03330 -0.00002 0.00000 -0.00006 -0.00006 2.03324 R30 2.62517 -0.00004 0.00000 0.00029 0.00029 2.62545 R31 2.03034 -0.00004 0.00000 -0.00016 -0.00016 2.03018 R32 2.03304 0.00012 0.00000 0.00012 0.00012 2.03316 A1 2.06087 0.00008 0.00000 0.00045 0.00045 2.06132 A2 2.06094 0.00008 0.00000 0.00039 0.00039 2.06133 A3 1.90574 0.00006 0.00000 0.00074 0.00074 1.90648 A4 1.51087 0.00008 0.00000 0.00079 0.00079 1.51166 A5 1.90605 0.00006 0.00000 0.00074 0.00074 1.90679 A6 1.51128 0.00008 0.00000 0.00078 0.00078 1.51206 A7 2.10746 -0.00019 0.00000 -0.00142 -0.00142 2.10603 A8 1.68389 -0.00016 0.00000 -0.00155 -0.00155 1.68234 A9 1.87061 -0.00013 0.00000 -0.00147 -0.00147 1.86914 A10 1.68381 -0.00016 0.00000 -0.00157 -0.00157 1.68223 A11 1.87074 -0.00013 0.00000 -0.00151 -0.00151 1.86923 A12 0.93770 -0.00011 0.00000 -0.00060 -0.00060 0.93709 A13 1.04015 -0.00008 0.00000 -0.00045 -0.00045 1.03970 A14 1.04020 -0.00008 0.00000 -0.00045 -0.00045 1.03975 A15 0.95879 -0.00005 0.00000 -0.00031 -0.00031 0.95847 A16 2.07466 -0.00004 0.00000 0.00045 0.00045 2.07510 A17 2.07478 0.00007 0.00000 -0.00007 -0.00007 2.07471 A18 1.45770 0.00016 0.00000 0.00155 0.00155 1.45925 A19 2.21806 0.00013 0.00000 0.00180 0.00180 2.21985 A20 1.98617 0.00002 0.00000 0.00003 0.00003 1.98620 A21 2.29486 -0.00015 0.00000 -0.00157 -0.00157 2.29329 A22 1.49729 -0.00011 0.00000 -0.00109 -0.00109 1.49620 A23 1.52818 -0.00014 0.00000 -0.00202 -0.00202 1.52617 A24 2.14240 -0.00006 0.00000 -0.00042 -0.00042 2.14197 A25 1.43672 -0.00008 0.00000 -0.00065 -0.00065 1.43607 A26 0.86015 -0.00001 0.00000 0.00005 0.00005 0.86020 A27 0.85137 -0.00002 0.00000 0.00027 0.00027 0.85164 A28 0.75989 0.00003 0.00000 0.00054 0.00054 0.76043 A29 2.07455 0.00010 0.00000 0.00005 0.00005 2.07460 A30 2.07476 -0.00005 0.00000 0.00042 0.00042 2.07519 A31 2.21772 0.00013 0.00000 0.00185 0.00185 2.21957 A32 1.45778 0.00016 0.00000 0.00157 0.00157 1.45935 A33 1.98619 0.00000 0.00000 -0.00001 -0.00001 1.98618 A34 1.43791 -0.00010 0.00000 -0.00092 -0.00092 1.43698 A35 2.14325 -0.00008 0.00000 -0.00065 -0.00065 2.14260 A36 1.52760 -0.00014 0.00000 -0.00194 -0.00194 1.52566 A37 1.49746 -0.00011 0.00000 -0.00107 -0.00107 1.49639 A38 2.29471 -0.00015 0.00000 -0.00152 -0.00152 2.29319 A39 0.75985 0.00003 0.00000 0.00054 0.00054 0.76040 A40 0.85143 -0.00002 0.00000 0.00027 0.00027 0.85170 A41 0.86015 -0.00001 0.00000 0.00007 0.00007 0.86022 A42 0.86015 -0.00001 0.00000 0.00007 0.00007 0.86021 A43 0.85143 -0.00002 0.00000 0.00026 0.00026 0.85169 A44 2.29484 -0.00016 0.00000 -0.00156 -0.00156 2.29328 A45 1.45777 0.00016 0.00000 0.00156 0.00156 1.45933 A46 0.75985 0.00003 0.00000 0.00055 0.00055 0.76039 A47 1.49761 -0.00012 0.00000 -0.00111 -0.00111 1.49650 A48 2.14304 -0.00007 0.00000 -0.00059 -0.00059 2.14245 A49 1.52770 -0.00014 0.00000 -0.00196 -0.00196 1.52573 A50 1.43772 -0.00010 0.00000 -0.00087 -0.00087 1.43686 A51 2.21775 0.00013 0.00000 0.00182 0.00183 2.21957 A52 1.98620 0.00000 0.00000 -0.00001 -0.00001 1.98619 A53 2.07484 -0.00005 0.00000 0.00042 0.00042 2.07526 A54 2.07449 0.00010 0.00000 0.00005 0.00005 2.07455 A55 0.93776 -0.00011 0.00000 -0.00061 -0.00061 0.93715 A56 1.04032 -0.00008 0.00000 -0.00047 -0.00047 1.03985 A57 1.68382 -0.00016 0.00000 -0.00156 -0.00156 1.68226 A58 1.90619 0.00006 0.00000 0.00068 0.00068 1.90687 A59 1.04042 -0.00009 0.00000 -0.00053 -0.00053 1.03989 A60 0.95912 -0.00006 0.00000 -0.00041 -0.00041 0.95871 A61 1.87101 -0.00014 0.00000 -0.00158 -0.00158 1.86944 A62 1.51133 0.00008 0.00000 0.00074 0.00074 1.51207 A63 1.90580 0.00006 0.00000 0.00071 0.00072 1.90651 A64 1.68399 -0.00016 0.00000 -0.00157 -0.00157 1.68242 A65 1.51095 0.00007 0.00000 0.00075 0.00075 1.51171 A66 1.87082 -0.00013 0.00000 -0.00151 -0.00151 1.86930 A67 2.06100 0.00008 0.00000 0.00039 0.00039 2.06138 A68 2.10733 -0.00019 0.00000 -0.00138 -0.00139 2.10595 A69 2.06105 0.00008 0.00000 0.00038 0.00038 2.06143 A70 0.85134 -0.00001 0.00000 0.00027 0.00027 0.85162 A71 0.86026 -0.00002 0.00000 0.00001 0.00001 0.86027 A72 1.45761 0.00016 0.00000 0.00157 0.00157 1.45918 A73 2.29473 -0.00016 0.00000 -0.00160 -0.00160 2.29313 A74 0.75995 0.00003 0.00000 0.00052 0.00052 0.76047 A75 2.21790 0.00013 0.00000 0.00182 0.00182 2.21972 A76 1.43744 -0.00010 0.00000 -0.00084 -0.00084 1.43660 A77 1.52812 -0.00014 0.00000 -0.00205 -0.00205 1.52608 A78 2.14323 -0.00008 0.00000 -0.00064 -0.00064 2.14260 A79 1.49703 -0.00011 0.00000 -0.00106 -0.00106 1.49597 A80 2.07454 0.00010 0.00000 0.00005 0.00005 2.07459 A81 2.07459 -0.00004 0.00000 0.00046 0.00046 2.07505 A82 1.98624 0.00000 0.00000 -0.00001 -0.00001 1.98623 D1 -0.32263 0.00010 0.00000 0.00072 0.00072 -0.32192 D2 -2.87304 0.00000 0.00000 -0.00002 -0.00002 -2.87306 D3 2.02172 0.00000 0.00000 0.00002 0.00002 2.02174 D4 1.61189 -0.00004 0.00000 -0.00034 -0.00034 1.61155 D5 -3.11082 0.00018 0.00000 0.00249 0.00249 -3.10833 D6 0.62196 0.00009 0.00000 0.00175 0.00175 0.62371 D7 -0.76646 0.00009 0.00000 0.00179 0.00179 -0.76468 D8 -1.17630 0.00004 0.00000 0.00143 0.00143 -1.17486 D9 -2.34408 0.00010 0.00000 0.00067 0.00067 -2.34342 D10 1.38870 0.00000 0.00000 -0.00007 -0.00007 1.38862 D11 0.00028 0.00000 0.00000 -0.00004 -0.00003 0.00024 D12 -0.40956 -0.00004 0.00000 -0.00039 -0.00039 -0.40995 D13 -1.98744 0.00005 0.00000 0.00045 0.00045 -1.98699 D14 1.74534 -0.00004 0.00000 -0.00029 -0.00029 1.74505 D15 0.35691 -0.00005 0.00000 -0.00025 -0.00025 0.35667 D16 -0.05292 -0.00009 0.00000 -0.00060 -0.00060 -0.05352 D17 2.87280 0.00000 0.00000 0.00018 0.00018 2.87299 D18 0.32259 -0.00009 0.00000 -0.00065 -0.00065 0.32193 D19 -1.61086 0.00004 0.00000 0.00026 0.00026 -1.61060 D20 -2.02168 0.00000 0.00000 -0.00002 -0.00002 -2.02170 D21 -0.62221 -0.00008 0.00000 -0.00157 -0.00157 -0.62379 D22 3.11076 -0.00018 0.00000 -0.00241 -0.00241 3.10835 D23 1.17731 -0.00004 0.00000 -0.00150 -0.00150 1.17582 D24 0.76649 -0.00009 0.00000 -0.00178 -0.00178 0.76472 D25 -1.38859 0.00000 0.00000 0.00020 0.00020 -1.38838 D26 2.34438 -0.00009 0.00000 -0.00063 -0.00063 2.34375 D27 0.41094 0.00004 0.00000 0.00028 0.00028 0.41122 D28 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D29 -1.74499 0.00005 0.00000 0.00040 0.00040 -1.74459 D30 1.98798 -0.00005 0.00000 -0.00044 -0.00044 1.98754 D31 0.05454 0.00009 0.00000 0.00047 0.00047 0.05501 D32 -0.35628 0.00005 0.00000 0.00019 0.00019 -0.35609 D33 2.46259 0.00003 0.00000 0.00023 0.00023 2.46282 D34 1.43587 -0.00003 0.00000 -0.00039 -0.00039 1.43548 D35 1.98875 -0.00006 0.00000 -0.00137 -0.00137 1.98739 D36 -2.14309 -0.00003 0.00000 0.00006 0.00006 -2.14304 D37 -1.67803 0.00006 0.00000 0.00024 0.00024 -1.67779 D38 -2.70475 0.00001 0.00000 -0.00037 -0.00037 -2.70513 D39 -2.15187 -0.00003 0.00000 -0.00136 -0.00136 -2.15322 D40 -0.00053 0.00000 0.00000 0.00007 0.00007 -0.00046 D41 -2.07218 0.00004 0.00000 0.00053 0.00053 -2.07166 D42 -3.09891 -0.00001 0.00000 -0.00009 -0.00009 -3.09899 D43 -2.54602 -0.00005 0.00000 -0.00107 -0.00107 -2.54709 D44 -0.39468 -0.00002 0.00000 0.00035 0.00035 -0.39433 D45 -2.53074 0.00003 0.00000 0.00046 0.00046 -2.53028 D46 2.72572 -0.00002 0.00000 -0.00015 -0.00015 2.72557 D47 -3.00458 -0.00005 0.00000 -0.00114 -0.00114 -3.00571 D48 -0.85324 -0.00002 0.00000 0.00029 0.00029 -0.85295 D49 -1.43552 0.00002 0.00000 0.00031 0.00031 -1.43522 D50 -2.46238 -0.00003 0.00000 -0.00029 -0.00029 -2.46267 D51 2.14249 0.00003 0.00000 -0.00006 -0.00006 2.14242 D52 -1.98992 0.00006 0.00000 0.00142 0.00142 -1.98850 D53 2.70494 -0.00001 0.00000 0.00038 0.00038 2.70532 D54 1.67809 -0.00006 0.00000 -0.00022 -0.00022 1.67787 D55 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D56 2.15054 0.00003 0.00000 0.00149 0.00149 2.15203 D57 3.09985 0.00001 0.00000 0.00002 0.00002 3.09987 D58 2.07300 -0.00004 0.00000 -0.00058 -0.00058 2.07242 D59 0.39468 0.00002 0.00000 -0.00035 -0.00035 0.39433 D60 2.54545 0.00005 0.00000 0.00113 0.00113 2.54659 D61 -2.72467 0.00001 0.00000 0.00008 0.00008 -2.72459 D62 2.53166 -0.00004 0.00000 -0.00052 -0.00052 2.53114 D63 0.85335 0.00002 0.00000 -0.00030 -0.00030 0.85305 D64 3.00412 0.00005 0.00000 0.00119 0.00119 3.00531 D65 0.39451 0.00002 0.00000 -0.00032 -0.00032 0.39419 D66 0.85310 0.00002 0.00000 -0.00024 -0.00024 0.85286 D67 -0.00053 0.00000 0.00000 0.00007 0.00007 -0.00046 D68 2.14231 0.00003 0.00000 -0.00002 -0.00002 2.14229 D69 2.54553 0.00005 0.00000 0.00113 0.00113 2.54666 D70 3.00412 0.00005 0.00000 0.00121 0.00121 3.00533 D71 2.15049 0.00003 0.00000 0.00152 0.00152 2.15201 D72 -1.98985 0.00006 0.00000 0.00143 0.00143 -1.98842 D73 2.07299 -0.00004 0.00000 -0.00055 -0.00055 2.07244 D74 2.53158 -0.00004 0.00000 -0.00048 -0.00048 2.53110 D75 1.67795 -0.00006 0.00000 -0.00017 -0.00017 1.67778 D76 -2.46240 -0.00003 0.00000 -0.00025 -0.00025 -2.46265 D77 3.09980 0.00001 0.00000 0.00005 0.00005 3.09985 D78 -2.72480 0.00001 0.00000 0.00012 0.00012 -2.72467 D79 2.70476 -0.00001 0.00000 0.00043 0.00043 2.70520 D80 -1.43558 0.00002 0.00000 0.00035 0.00035 -1.43523 D81 -2.02595 -0.00007 0.00000 -0.00091 -0.00091 -2.02687 D82 -0.90462 0.00004 0.00000 0.00055 0.00055 -0.90407 D83 2.02681 0.00007 0.00000 0.00086 0.00086 2.02767 D84 -0.39450 -0.00002 0.00000 0.00031 0.00032 -0.39419 D85 -0.85305 -0.00003 0.00000 0.00023 0.00023 -0.85281 D86 -2.14307 -0.00003 0.00000 0.00008 0.00008 -2.14298 D87 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D88 -2.54568 -0.00005 0.00000 -0.00115 -0.00115 -2.54683 D89 -3.00422 -0.00005 0.00000 -0.00123 -0.00123 -3.00545 D90 1.98894 -0.00006 0.00000 -0.00138 -0.00138 1.98756 D91 -2.15141 -0.00003 0.00000 -0.00146 -0.00146 -2.15287 D92 -3.09865 -0.00002 0.00000 -0.00015 -0.00015 -3.09879 D93 2.72600 -0.00002 0.00000 -0.00023 -0.00023 2.72577 D94 1.43598 -0.00002 0.00000 -0.00038 -0.00038 1.43560 D95 -2.70437 0.00001 0.00000 -0.00046 -0.00046 -2.70483 D96 -2.07192 0.00003 0.00000 0.00046 0.00046 -2.07146 D97 -2.53046 0.00003 0.00000 0.00038 0.00038 -2.53008 D98 2.46271 0.00003 0.00000 0.00023 0.00023 2.46293 D99 -1.67764 0.00006 0.00000 0.00015 0.00014 -1.67750 D100 -2.02670 -0.00007 0.00000 -0.00087 -0.00087 -2.02757 D101 0.00028 0.00000 0.00000 -0.00004 -0.00003 0.00024 D102 -0.35610 0.00004 0.00000 0.00014 0.00014 -0.35596 D103 -2.02172 0.00000 0.00000 0.00001 0.00001 -2.02171 D104 0.76683 -0.00009 0.00000 -0.00185 -0.00184 0.76498 D105 0.41103 0.00004 0.00000 0.00025 0.00025 0.41128 D106 0.05466 0.00009 0.00000 0.00043 0.00043 0.05508 D107 -1.61097 0.00005 0.00000 0.00030 0.00030 -1.61066 D108 1.17758 -0.00005 0.00000 -0.00156 -0.00155 1.17603 D109 2.34473 -0.00010 0.00000 -0.00073 -0.00072 2.34400 D110 1.98835 -0.00005 0.00000 -0.00055 -0.00055 1.98780 D111 0.32273 -0.00009 0.00000 -0.00068 -0.00068 0.32205 D112 3.11128 -0.00019 0.00000 -0.00254 -0.00253 3.10874 D113 -1.38820 0.00000 0.00000 0.00011 0.00011 -1.38809 D114 -1.74457 0.00005 0.00000 0.00029 0.00029 -1.74428 D115 2.87299 0.00000 0.00000 0.00016 0.00016 2.87315 D116 -0.62165 -0.00009 0.00000 -0.00170 -0.00169 -0.62334 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -0.40976 -0.00005 0.00000 -0.00036 -0.00036 -0.41012 D119 1.38921 0.00000 0.00000 -0.00019 -0.00019 1.38902 D120 -2.34399 0.00010 0.00000 0.00071 0.00071 -2.34328 D121 0.35669 -0.00005 0.00000 -0.00020 -0.00020 0.35650 D122 -0.05319 -0.00009 0.00000 -0.00055 -0.00055 -0.05374 D123 1.74578 -0.00005 0.00000 -0.00039 -0.00039 1.74540 D124 -1.98741 0.00005 0.00000 0.00051 0.00051 -1.98690 D125 -0.76676 0.00009 0.00000 0.00184 0.00184 -0.76492 D126 -1.17665 0.00004 0.00000 0.00149 0.00148 -1.17516 D127 0.62233 0.00009 0.00000 0.00165 0.00165 0.62398 D128 -3.11087 0.00018 0.00000 0.00255 0.00255 -3.10832 D129 2.02177 0.00000 0.00000 -0.00002 -0.00002 2.02176 D130 1.61189 -0.00005 0.00000 -0.00037 -0.00037 1.61152 D131 -2.87232 -0.00001 0.00000 -0.00021 -0.00021 -2.87253 D132 -0.32233 0.00009 0.00000 0.00069 0.00069 -0.32164 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.003604 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-8.340449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403047 -0.000041 -0.306585 2 1 0 1.770874 -0.000228 -1.317707 3 6 0 0.981026 1.207269 0.236122 4 1 0 1.300345 2.124882 -0.226021 5 1 0 0.850122 1.280259 1.299942 6 6 0 0.981116 -1.207156 0.236614 7 1 0 0.850319 -1.279627 1.300488 8 1 0 1.300468 -2.124983 -0.225081 9 1 0 -1.300236 -2.125130 0.224911 10 6 0 -0.980877 -1.207212 -0.236591 11 1 0 -0.849944 -1.279489 -1.300466 12 6 0 -1.402864 -0.000174 0.306702 13 1 0 -1.770697 -0.000403 1.317817 14 6 0 -0.981098 1.207143 -0.236194 15 1 0 -0.850736 1.280016 -1.300087 16 1 0 -1.300425 2.124733 0.226005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075949 0.000000 3 C 1.389328 2.120447 0.000000 4 H 2.128928 2.435009 1.075897 0.000000 5 H 2.127398 3.056062 1.074326 1.801291 0.000000 6 C 1.389323 2.120450 2.414426 3.379115 2.708332 7 H 2.127329 3.056015 2.708249 3.758116 2.559886 8 H 2.128977 2.435097 3.379150 4.249865 3.758215 9 H 3.479400 4.040618 4.038460 5.002895 4.168501 10 C 2.673061 3.193392 3.146782 4.038185 3.449783 11 H 2.775024 2.916418 3.449278 4.167484 4.025501 12 C 2.872152 3.565293 2.673169 3.479511 2.775244 13 H 3.565295 4.414602 3.193824 4.041234 2.917037 14 C 2.673275 3.193864 2.018170 2.459133 2.391323 15 H 2.775812 2.917563 2.391774 2.548445 3.106939 16 H 3.479523 4.041211 2.459037 2.639761 2.547809 6 7 8 9 10 6 C 0.000000 7 H 1.074331 0.000000 8 H 1.075897 1.801284 0.000000 9 H 2.459142 2.548849 2.639347 0.000000 10 C 2.018252 2.391890 2.459059 1.075894 0.000000 11 H 2.391784 3.107388 2.548643 1.801290 1.074335 12 C 2.673028 2.775148 3.479311 2.129004 1.389310 13 H 3.193388 2.916580 4.040597 2.435209 2.120469 14 C 3.146852 3.449566 4.038407 3.379129 2.414356 15 H 3.450096 4.025960 4.168613 3.758016 2.708184 16 H 4.038197 4.167719 5.002820 4.249863 3.379048 11 12 13 14 15 11 H 0.000000 12 C 2.127288 0.000000 13 H 3.056019 1.075944 0.000000 14 C 2.707992 1.389330 2.120515 0.000000 15 H 2.559505 2.127323 3.056015 1.074325 0.000000 16 H 3.757895 2.128905 2.435039 1.075904 1.801313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408958 0.000534 0.277923 2 1 0 -1.797322 0.000514 1.281337 3 6 0 -0.975490 1.207667 -0.256086 4 1 0 -1.303808 2.125415 0.199436 5 1 0 -0.822898 1.280580 -1.317018 6 6 0 -0.976511 -1.206759 -0.256542 7 1 0 -0.824081 -1.279305 -1.317527 8 1 0 -1.305566 -2.124450 0.198562 9 1 0 1.303771 -2.125619 -0.198318 10 6 0 0.975427 -1.207566 0.256564 11 1 0 0.822805 -1.279767 1.317549 12 6 0 1.408872 -0.000706 -0.278033 13 1 0 1.797242 -0.001102 -1.281439 14 6 0 0.976597 1.206789 0.256132 15 1 0 0.824601 1.279737 1.317146 16 1 0 1.305637 2.124244 -0.199475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854900 4.0447784 2.4743386 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8267328500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619306839 A.U. after 8 cycles Convg = 0.5650D-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 0.000740072 -0.000004592 -0.000277640 2 1 0.000196853 -0.000000051 0.000088872 3 6 0.000197827 -0.000408421 0.000189396 4 1 -0.000330865 0.000162581 -0.000115176 5 1 0.000023174 -0.000006690 -0.000032368 6 6 0.000224503 0.000416591 0.000172162 7 1 -0.000015562 -0.000000881 -0.000040965 8 1 -0.000322285 -0.000157853 -0.000119624 9 1 0.000329853 -0.000157938 0.000126150 10 6 -0.000217010 0.000414363 -0.000175633 11 1 0.000005538 -0.000004496 0.000041951 12 6 -0.000763801 -0.000006532 0.000256239 13 1 -0.000187576 0.000002029 -0.000084630 14 6 -0.000225727 -0.000410932 -0.000171730 15 1 0.000014799 0.000000857 0.000035497 16 1 0.000330209 0.000161966 0.000107499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763801 RMS 0.000248028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131799 RMS 0.000057217 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 --- -0.02299 0.01508 0.01739 0.01886 0.02039 Eigenvalues --- 0.02383 0.02641 0.03231 0.03716 0.04006 Eigenvalues --- 0.04076 0.04159 0.04191 0.04511 0.04943 Eigenvalues --- 0.04963 0.05173 0.05270 0.05783 0.05973 Eigenvalues --- 0.06069 0.06795 0.06840 0.09596 0.10062 Eigenvalues --- 0.10215 0.10518 0.11561 0.24700 0.24856 Eigenvalues --- 0.24973 0.25958 0.26930 0.27508 0.27772 Eigenvalues --- 0.28211 0.31537 0.32202 0.32503 0.33075 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R13 R25 1 0.31500 -0.31389 0.23739 0.23672 -0.23590 R19 R16 R12 R21 R23 1 -0.23570 0.16430 0.16137 -0.15971 -0.15964 RFO step: Lambda0=2.527303002D-10 Lambda=-2.53223328D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142904 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 -0.00002 0.00000 -0.00013 -0.00013 2.03312 R2 2.62545 -0.00006 0.00000 0.00020 0.00020 2.62565 R3 2.62544 -0.00006 0.00000 0.00019 0.00018 2.62562 R4 5.05135 0.00013 0.00000 0.00434 0.00434 5.05569 R5 5.24403 0.00004 0.00000 0.00078 0.00078 5.24481 R6 5.05176 0.00013 0.00000 0.00423 0.00423 5.05599 R7 5.24552 0.00003 0.00000 0.00032 0.00032 5.24584 R8 2.03315 0.00008 0.00000 0.00016 0.00016 2.03331 R9 2.03018 -0.00003 0.00000 -0.00021 -0.00021 2.02997 R10 5.05156 0.00013 0.00000 0.00435 0.00436 5.05591 R11 3.81379 0.00007 0.00000 -0.00043 -0.00043 3.81336 R12 4.51980 -0.00003 0.00000 -0.00356 -0.00356 4.51624 R13 4.64691 -0.00004 0.00000 -0.00589 -0.00589 4.64101 R14 4.64709 -0.00003 0.00000 -0.00584 -0.00585 4.64124 R15 5.24445 0.00004 0.00000 0.00113 0.00113 5.24558 R16 4.51895 -0.00002 0.00000 -0.00285 -0.00286 4.51609 R17 2.03019 -0.00003 0.00000 -0.00023 -0.00023 2.02996 R18 2.03315 0.00007 0.00000 0.00016 0.00017 2.03332 R19 4.64710 -0.00003 0.00000 -0.00592 -0.00593 4.64118 R20 3.81394 0.00007 0.00000 -0.00059 -0.00059 3.81336 R21 4.51982 -0.00003 0.00000 -0.00363 -0.00364 4.51618 R22 5.05129 0.00013 0.00000 0.00431 0.00431 5.05560 R23 4.52002 -0.00003 0.00000 -0.00384 -0.00384 4.51618 R24 5.24427 0.00003 0.00000 0.00046 0.00047 5.24473 R25 4.64695 -0.00003 0.00000 -0.00579 -0.00580 4.64115 R26 2.03314 0.00008 0.00000 0.00017 0.00017 2.03331 R27 2.03020 -0.00003 0.00000 -0.00024 -0.00024 2.02996 R28 2.62541 -0.00006 0.00000 0.00020 0.00020 2.62561 R29 2.03324 -0.00002 0.00000 -0.00013 -0.00013 2.03311 R30 2.62545 -0.00006 0.00000 0.00019 0.00019 2.62564 R31 2.03018 -0.00003 0.00000 -0.00022 -0.00022 2.02996 R32 2.03316 0.00008 0.00000 0.00015 0.00015 2.03331 A1 2.06132 0.00006 0.00000 0.00102 0.00102 2.06234 A2 2.06133 0.00006 0.00000 0.00093 0.00093 2.06226 A3 1.90648 0.00005 0.00000 0.00186 0.00187 1.90835 A4 1.51166 0.00006 0.00000 0.00205 0.00205 1.51372 A5 1.90679 0.00005 0.00000 0.00183 0.00183 1.90863 A6 1.51206 0.00006 0.00000 0.00198 0.00199 1.51405 A7 2.10603 -0.00013 0.00000 -0.00278 -0.00278 2.10325 A8 1.68234 -0.00011 0.00000 -0.00303 -0.00303 1.67930 A9 1.86914 -0.00009 0.00000 -0.00292 -0.00292 1.86622 A10 1.68223 -0.00011 0.00000 -0.00305 -0.00305 1.67918 A11 1.86923 -0.00009 0.00000 -0.00299 -0.00300 1.86623 A12 0.93709 -0.00009 0.00000 -0.00155 -0.00156 0.93554 A13 1.03970 -0.00007 0.00000 -0.00133 -0.00133 1.03836 A14 1.03975 -0.00007 0.00000 -0.00133 -0.00134 1.03841 A15 0.95847 -0.00005 0.00000 -0.00111 -0.00111 0.95736 A16 2.07510 -0.00002 0.00000 0.00132 0.00133 2.07644 A17 2.07471 0.00005 0.00000 -0.00012 -0.00012 2.07459 A18 1.45925 0.00011 0.00000 0.00303 0.00303 1.46229 A19 2.21985 0.00008 0.00000 0.00330 0.00330 2.22315 A20 1.98620 0.00001 0.00000 0.00005 0.00005 1.98625 A21 2.29329 -0.00012 0.00000 -0.00408 -0.00409 2.28920 A22 1.49620 -0.00008 0.00000 -0.00261 -0.00261 1.49359 A23 1.52617 -0.00010 0.00000 -0.00485 -0.00485 1.52131 A24 2.14197 -0.00004 0.00000 -0.00086 -0.00087 2.14111 A25 1.43607 -0.00005 0.00000 -0.00100 -0.00100 1.43506 A26 0.86020 -0.00001 0.00000 -0.00027 -0.00028 0.85993 A27 0.85164 -0.00002 0.00000 0.00038 0.00038 0.85202 A28 0.76043 0.00002 0.00000 0.00084 0.00084 0.76127 A29 2.07460 0.00007 0.00000 0.00002 0.00001 2.07461 A30 2.07519 -0.00003 0.00000 0.00130 0.00130 2.07649 A31 2.21957 0.00009 0.00000 0.00342 0.00342 2.22299 A32 1.45935 0.00011 0.00000 0.00305 0.00305 1.46240 A33 1.98618 0.00000 0.00000 0.00008 0.00007 1.98625 A34 1.43698 -0.00006 0.00000 -0.00159 -0.00159 1.43539 A35 2.14260 -0.00005 0.00000 -0.00137 -0.00138 2.14122 A36 1.52566 -0.00010 0.00000 -0.00464 -0.00464 1.52101 A37 1.49639 -0.00008 0.00000 -0.00259 -0.00259 1.49380 A38 2.29319 -0.00012 0.00000 -0.00397 -0.00397 2.28921 A39 0.76040 0.00001 0.00000 0.00086 0.00086 0.76126 A40 0.85170 -0.00002 0.00000 0.00036 0.00036 0.85206 A41 0.86022 -0.00001 0.00000 -0.00025 -0.00026 0.85996 A42 0.86021 -0.00001 0.00000 -0.00026 -0.00026 0.85995 A43 0.85169 -0.00002 0.00000 0.00036 0.00036 0.85205 A44 2.29328 -0.00012 0.00000 -0.00406 -0.00407 2.28922 A45 1.45933 0.00011 0.00000 0.00304 0.00304 1.46237 A46 0.76039 0.00001 0.00000 0.00086 0.00086 0.76126 A47 1.49650 -0.00008 0.00000 -0.00269 -0.00269 1.49381 A48 2.14245 -0.00005 0.00000 -0.00123 -0.00123 2.14122 A49 1.52573 -0.00010 0.00000 -0.00470 -0.00471 1.52103 A50 1.43686 -0.00006 0.00000 -0.00146 -0.00146 1.43539 A51 2.21957 0.00009 0.00000 0.00338 0.00338 2.22296 A52 1.98619 0.00000 0.00000 0.00008 0.00007 1.98626 A53 2.07526 -0.00003 0.00000 0.00124 0.00125 2.07651 A54 2.07455 0.00007 0.00000 0.00006 0.00006 2.07461 A55 0.93715 -0.00009 0.00000 -0.00159 -0.00160 0.93555 A56 1.03985 -0.00007 0.00000 -0.00141 -0.00142 1.03843 A57 1.68226 -0.00011 0.00000 -0.00304 -0.00304 1.67922 A58 1.90687 0.00004 0.00000 0.00170 0.00170 1.90857 A59 1.03989 -0.00007 0.00000 -0.00149 -0.00150 1.03839 A60 0.95871 -0.00005 0.00000 -0.00132 -0.00132 0.95739 A61 1.86944 -0.00010 0.00000 -0.00314 -0.00314 1.86629 A62 1.51207 0.00006 0.00000 0.00191 0.00191 1.51398 A63 1.90651 0.00005 0.00000 0.00180 0.00180 1.90832 A64 1.68242 -0.00011 0.00000 -0.00308 -0.00308 1.67934 A65 1.51171 0.00006 0.00000 0.00197 0.00197 1.51368 A66 1.86930 -0.00009 0.00000 -0.00303 -0.00304 1.86627 A67 2.06138 0.00006 0.00000 0.00089 0.00089 2.06228 A68 2.10595 -0.00013 0.00000 -0.00267 -0.00268 2.10327 A69 2.06143 0.00006 0.00000 0.00088 0.00088 2.06231 A70 0.85162 -0.00002 0.00000 0.00038 0.00038 0.85200 A71 0.86027 -0.00002 0.00000 -0.00034 -0.00034 0.85993 A72 1.45918 0.00011 0.00000 0.00308 0.00308 1.46226 A73 2.29313 -0.00012 0.00000 -0.00408 -0.00408 2.28905 A74 0.76047 0.00002 0.00000 0.00079 0.00079 0.76126 A75 2.21972 0.00009 0.00000 0.00336 0.00336 2.22308 A76 1.43660 -0.00006 0.00000 -0.00142 -0.00142 1.43518 A77 1.52608 -0.00010 0.00000 -0.00487 -0.00487 1.52120 A78 2.14260 -0.00005 0.00000 -0.00137 -0.00137 2.14122 A79 1.49597 -0.00008 0.00000 -0.00254 -0.00253 1.49344 A80 2.07459 0.00007 0.00000 0.00002 0.00002 2.07460 A81 2.07505 -0.00002 0.00000 0.00138 0.00139 2.07644 A82 1.98623 0.00000 0.00000 0.00006 0.00005 1.98628 D1 -0.32192 0.00008 0.00000 0.00296 0.00296 -0.31896 D2 -2.87306 0.00001 0.00000 0.00066 0.00066 -2.87240 D3 2.02174 0.00000 0.00000 0.00056 0.00056 2.02230 D4 1.61155 -0.00002 0.00000 -0.00022 -0.00022 1.61133 D5 -3.10833 0.00013 0.00000 0.00536 0.00535 -3.10298 D6 0.62371 0.00006 0.00000 0.00305 0.00305 0.62675 D7 -0.76468 0.00005 0.00000 0.00295 0.00295 -0.76173 D8 -1.17486 0.00002 0.00000 0.00217 0.00217 -1.17270 D9 -2.34342 0.00008 0.00000 0.00230 0.00230 -2.34112 D10 1.38862 0.00001 0.00000 0.00000 0.00000 1.38862 D11 0.00024 0.00000 0.00000 -0.00010 -0.00010 0.00014 D12 -0.40995 -0.00003 0.00000 -0.00088 -0.00088 -0.41083 D13 -1.98699 0.00005 0.00000 0.00181 0.00181 -1.98518 D14 1.74505 -0.00002 0.00000 -0.00050 -0.00050 1.74455 D15 0.35667 -0.00003 0.00000 -0.00060 -0.00060 0.35607 D16 -0.05352 -0.00006 0.00000 -0.00138 -0.00138 -0.05490 D17 2.87299 -0.00001 0.00000 -0.00028 -0.00028 2.87270 D18 0.32193 -0.00008 0.00000 -0.00284 -0.00283 0.31910 D19 -1.61060 0.00002 0.00000 -0.00005 -0.00005 -1.61065 D20 -2.02170 0.00000 0.00000 -0.00057 -0.00057 -2.02227 D21 -0.62379 -0.00005 0.00000 -0.00266 -0.00265 -0.62644 D22 3.10835 -0.00013 0.00000 -0.00521 -0.00520 3.10314 D23 1.17582 -0.00002 0.00000 -0.00243 -0.00242 1.17340 D24 0.76472 -0.00005 0.00000 -0.00295 -0.00294 0.76177 D25 -1.38838 -0.00001 0.00000 0.00029 0.00029 -1.38810 D26 2.34375 -0.00008 0.00000 -0.00227 -0.00226 2.34149 D27 0.41122 0.00003 0.00000 0.00052 0.00052 0.41174 D28 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D29 -1.74459 0.00002 0.00000 0.00072 0.00072 -1.74388 D30 1.98754 -0.00005 0.00000 -0.00183 -0.00183 1.98571 D31 0.05501 0.00006 0.00000 0.00095 0.00095 0.05596 D32 -0.35609 0.00003 0.00000 0.00043 0.00043 -0.35566 D33 2.46282 0.00002 0.00000 0.00030 0.00030 2.46312 D34 1.43548 -0.00002 0.00000 -0.00087 -0.00087 1.43461 D35 1.98739 -0.00005 0.00000 -0.00306 -0.00305 1.98434 D36 -2.14304 -0.00002 0.00000 -0.00014 -0.00014 -2.14317 D37 -1.67779 0.00004 0.00000 0.00064 0.00063 -1.67716 D38 -2.70513 0.00001 0.00000 -0.00054 -0.00054 -2.70567 D39 -2.15322 -0.00002 0.00000 -0.00272 -0.00272 -2.15594 D40 -0.00046 0.00000 0.00000 0.00019 0.00019 -0.00027 D41 -2.07166 0.00003 0.00000 0.00099 0.00099 -2.07067 D42 -3.09899 -0.00001 0.00000 -0.00019 -0.00019 -3.09918 D43 -2.54709 -0.00004 0.00000 -0.00237 -0.00237 -2.54946 D44 -0.39433 -0.00002 0.00000 0.00055 0.00055 -0.39378 D45 -2.53028 0.00002 0.00000 0.00080 0.00080 -2.52948 D46 2.72557 -0.00002 0.00000 -0.00038 -0.00038 2.72519 D47 -3.00571 -0.00004 0.00000 -0.00256 -0.00255 -3.00826 D48 -0.85295 -0.00002 0.00000 0.00036 0.00036 -0.85259 D49 -1.43522 0.00002 0.00000 0.00074 0.00074 -1.43447 D50 -2.46267 -0.00002 0.00000 -0.00036 -0.00036 -2.46302 D51 2.14242 0.00002 0.00000 0.00021 0.00021 2.14263 D52 -1.98850 0.00005 0.00000 0.00335 0.00334 -1.98516 D53 2.70532 -0.00001 0.00000 0.00053 0.00054 2.70585 D54 1.67787 -0.00005 0.00000 -0.00056 -0.00056 1.67730 D55 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D56 2.15203 0.00002 0.00000 0.00314 0.00314 2.15517 D57 3.09987 0.00001 0.00000 -0.00001 -0.00001 3.09986 D58 2.07242 -0.00003 0.00000 -0.00111 -0.00111 2.07131 D59 0.39433 0.00002 0.00000 -0.00055 -0.00055 0.39378 D60 2.54659 0.00004 0.00000 0.00260 0.00259 2.54918 D61 -2.72459 0.00001 0.00000 0.00014 0.00014 -2.72445 D62 2.53114 -0.00002 0.00000 -0.00096 -0.00096 2.53018 D63 0.85305 0.00002 0.00000 -0.00040 -0.00040 0.85265 D64 3.00531 0.00005 0.00000 0.00274 0.00274 3.00805 D65 0.39419 0.00002 0.00000 -0.00043 -0.00043 0.39376 D66 0.85286 0.00002 0.00000 -0.00023 -0.00023 0.85263 D67 -0.00046 0.00000 0.00000 0.00019 0.00019 -0.00027 D68 2.14229 0.00003 0.00000 0.00032 0.00032 2.14261 D69 2.54666 0.00004 0.00000 0.00258 0.00258 2.54924 D70 3.00533 0.00005 0.00000 0.00279 0.00278 3.00811 D71 2.15201 0.00002 0.00000 0.00321 0.00321 2.15522 D72 -1.98842 0.00005 0.00000 0.00334 0.00333 -1.98509 D73 2.07244 -0.00003 0.00000 -0.00109 -0.00109 2.07134 D74 2.53110 -0.00002 0.00000 -0.00089 -0.00089 2.53021 D75 1.67778 -0.00004 0.00000 -0.00047 -0.00046 1.67732 D76 -2.46265 -0.00002 0.00000 -0.00034 -0.00034 -2.46299 D77 3.09985 0.00001 0.00000 0.00005 0.00005 3.09990 D78 -2.72467 0.00002 0.00000 0.00026 0.00026 -2.72441 D79 2.70520 -0.00001 0.00000 0.00068 0.00068 2.70588 D80 -1.43523 0.00002 0.00000 0.00081 0.00081 -1.43443 D81 -2.02687 -0.00005 0.00000 -0.00195 -0.00195 -2.02882 D82 -0.90407 0.00002 0.00000 0.00102 0.00102 -0.90305 D83 2.02767 0.00005 0.00000 0.00173 0.00174 2.02941 D84 -0.39419 -0.00002 0.00000 0.00043 0.00043 -0.39376 D85 -0.85281 -0.00002 0.00000 0.00023 0.00023 -0.85258 D86 -2.14298 -0.00002 0.00000 -0.00013 -0.00012 -2.14311 D87 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D88 -2.54683 -0.00004 0.00000 -0.00262 -0.00261 -2.54944 D89 -3.00545 -0.00005 0.00000 -0.00282 -0.00281 -3.00826 D90 1.98756 -0.00004 0.00000 -0.00317 -0.00317 1.98439 D91 -2.15287 -0.00002 0.00000 -0.00305 -0.00304 -2.15591 D92 -3.09879 -0.00001 0.00000 -0.00037 -0.00037 -3.09917 D93 2.72577 -0.00002 0.00000 -0.00057 -0.00057 2.72520 D94 1.43560 -0.00002 0.00000 -0.00093 -0.00093 1.43467 D95 -2.70483 0.00001 0.00000 -0.00080 -0.00080 -2.70564 D96 -2.07146 0.00002 0.00000 0.00080 0.00080 -2.07066 D97 -2.53008 0.00002 0.00000 0.00060 0.00060 -2.52948 D98 2.46293 0.00002 0.00000 0.00024 0.00024 2.46317 D99 -1.67750 0.00004 0.00000 0.00037 0.00037 -1.67713 D100 -2.02757 -0.00005 0.00000 -0.00180 -0.00180 -2.02937 D101 0.00024 0.00000 0.00000 -0.00010 -0.00010 0.00014 D102 -0.35596 0.00003 0.00000 0.00030 0.00030 -0.35566 D103 -2.02171 0.00000 0.00000 -0.00051 -0.00051 -2.02222 D104 0.76498 -0.00005 0.00000 -0.00314 -0.00314 0.76185 D105 0.41128 0.00003 0.00000 0.00047 0.00047 0.41175 D106 0.05508 0.00006 0.00000 0.00087 0.00087 0.05595 D107 -1.61066 0.00002 0.00000 0.00006 0.00006 -1.61061 D108 1.17603 -0.00002 0.00000 -0.00258 -0.00257 1.17346 D109 2.34400 -0.00008 0.00000 -0.00251 -0.00250 2.34150 D110 1.98780 -0.00005 0.00000 -0.00210 -0.00210 1.98570 D111 0.32205 -0.00008 0.00000 -0.00291 -0.00291 0.31914 D112 3.10874 -0.00013 0.00000 -0.00555 -0.00554 3.10320 D113 -1.38809 -0.00001 0.00000 0.00003 0.00003 -1.38805 D114 -1.74428 0.00002 0.00000 0.00044 0.00044 -1.74385 D115 2.87315 -0.00001 0.00000 -0.00037 -0.00037 2.87278 D116 -0.62334 -0.00006 0.00000 -0.00301 -0.00300 -0.62635 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -0.41012 -0.00003 0.00000 -0.00076 -0.00076 -0.41088 D119 1.38902 0.00001 0.00000 -0.00032 -0.00032 1.38870 D120 -2.34328 0.00008 0.00000 0.00235 0.00234 -2.34094 D121 0.35650 -0.00003 0.00000 -0.00045 -0.00044 0.35605 D122 -0.05374 -0.00006 0.00000 -0.00120 -0.00120 -0.05494 D123 1.74540 -0.00002 0.00000 -0.00077 -0.00076 1.74463 D124 -1.98690 0.00005 0.00000 0.00190 0.00190 -1.98501 D125 -0.76492 0.00005 0.00000 0.00313 0.00312 -0.76180 D126 -1.17516 0.00002 0.00000 0.00237 0.00236 -1.17280 D127 0.62398 0.00006 0.00000 0.00281 0.00280 0.62678 D128 -3.10832 0.00013 0.00000 0.00547 0.00546 -3.10286 D129 2.02176 0.00000 0.00000 0.00049 0.00050 2.02225 D130 1.61152 -0.00003 0.00000 -0.00026 -0.00026 1.61126 D131 -2.87253 0.00001 0.00000 0.00018 0.00018 -2.87235 D132 -0.32164 0.00008 0.00000 0.00284 0.00284 -0.31880 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.007883 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-1.266486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405883 0.000014 -0.307401 2 1 0 1.775007 -0.000158 -1.317976 3 6 0 0.981058 1.206425 0.235393 4 1 0 1.296302 2.125575 -0.226693 5 1 0 0.849458 1.278767 1.299060 6 6 0 0.981144 -1.206262 0.235724 7 1 0 0.849263 -1.278251 1.299374 8 1 0 1.296541 -2.125556 -0.225974 9 1 0 -1.296231 -2.125738 0.225947 10 6 0 -0.980948 -1.206403 -0.235746 11 1 0 -0.849054 -1.278361 -1.299397 12 6 0 -1.405800 -0.000178 0.307388 13 1 0 -1.774868 -0.000365 1.317983 14 6 0 -0.981187 1.206288 -0.235438 15 1 0 -0.849697 1.278665 -1.299109 16 1 0 -1.296430 2.125395 0.226736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.389435 2.121121 0.000000 4 H 2.129914 2.436965 1.075983 0.000000 5 H 2.127331 3.056333 1.074216 1.801299 0.000000 6 C 1.389421 2.121059 2.412687 3.378505 2.706177 7 H 2.127325 3.056312 2.706112 3.756961 2.557018 8 H 2.129937 2.436948 3.378533 4.251132 3.756997 9 H 3.479180 4.041570 4.036018 4.999977 4.164878 10 C 2.675357 3.197114 3.145342 4.035843 3.447040 11 H 2.775435 2.918877 3.446600 4.164136 4.021918 12 C 2.878112 3.572023 2.675475 3.479285 2.775843 13 H 3.571981 4.421526 3.197416 4.041996 2.919525 14 C 2.675515 3.197500 2.017941 2.456038 2.389811 15 H 2.775981 2.919729 2.389890 2.544138 3.104450 16 H 3.479231 4.042010 2.455918 2.632082 2.543914 6 7 8 9 10 6 C 0.000000 7 H 1.074209 0.000000 8 H 1.075984 1.801296 0.000000 9 H 2.456006 2.544331 2.631862 0.000000 10 C 2.017942 2.389859 2.455991 1.075983 0.000000 11 H 2.389858 3.104495 2.544318 1.801302 1.074211 12 C 2.675309 2.775394 3.479131 2.129939 1.389414 13 H 3.197041 2.918801 4.041508 2.436974 2.121063 14 C 3.145335 3.446611 4.036003 3.378539 2.412691 15 H 3.447108 4.021989 4.164934 3.757014 2.706203 16 H 4.035761 4.164056 4.999903 4.251133 3.378505 11 12 13 14 15 11 H 0.000000 12 C 2.127317 0.000000 13 H 3.056318 1.075877 0.000000 14 C 2.706095 1.389431 2.121098 0.000000 15 H 2.557026 2.127328 3.056310 1.074208 0.000000 16 H 3.756964 2.129913 2.436920 1.075984 1.801312 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 -1.412169 -0.000154 0.276950 2 1 0 -1.803037 -0.000375 1.279315 3 6 0 -0.975875 1.206313 -0.256544 4 1 0 -1.301147 2.125422 0.198624 5 1 0 -0.821339 1.278674 -1.317120 6 6 0 -0.975640 -1.206374 -0.256872 7 1 0 -0.820803 -1.278345 -1.317424 8 1 0 -1.300817 -2.125709 0.197907 9 1 0 1.301112 -2.125553 -0.197901 10 6 0 0.975810 -1.206260 0.256872 11 1 0 0.820980 -1.278235 1.317426 12 6 0 1.412138 0.000021 -0.276960 13 1 0 1.802950 -0.000117 -1.279346 14 6 0 0.975741 1.206431 0.256565 15 1 0 0.821295 1.278791 1.317147 16 1 0 1.300775 2.125580 -0.198693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904074 4.0394030 2.4733533 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8143272360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619320462 A.U. after 9 cycles Convg = 0.3160D-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 -0.000146715 -0.000002700 -0.000119219 2 1 0.000125497 0.000005155 0.000046018 3 6 0.000183611 -0.000088731 0.000149512 4 1 -0.000072412 0.000042072 -0.000023425 5 1 0.000087019 -0.000000895 0.000047122 6 6 0.000187888 0.000080405 0.000146214 7 1 0.000090185 -0.000001002 0.000051394 8 1 -0.000070618 -0.000038769 -0.000025918 9 1 0.000072157 -0.000038740 0.000026948 10 6 -0.000182885 0.000083768 -0.000149355 11 1 -0.000091793 -0.000001864 -0.000050563 12 6 0.000135691 0.000002984 0.000120288 13 1 -0.000125233 0.000001361 -0.000044622 14 6 -0.000174254 -0.000084367 -0.000140877 15 1 -0.000082002 0.000000585 -0.000051510 16 1 0.000063863 0.000040736 0.000017993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187888 RMS 0.000093602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054277 RMS 0.000014747 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 --- -0.02296 0.00881 0.01738 0.01875 0.01977 Eigenvalues --- 0.02082 0.02396 0.03233 0.03718 0.03940 Eigenvalues --- 0.04015 0.04157 0.04188 0.04514 0.04942 Eigenvalues --- 0.04953 0.05165 0.05194 0.05782 0.05972 Eigenvalues --- 0.06066 0.06800 0.06850 0.09603 0.10050 Eigenvalues --- 0.10211 0.10520 0.11451 0.24723 0.24867 Eigenvalues --- 0.24995 0.25880 0.26947 0.27538 0.27744 Eigenvalues --- 0.28220 0.31530 0.32216 0.32484 0.33078 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R14 R25 R13 1 -0.31474 0.31430 0.23678 -0.23618 0.23611 R19 R16 R12 R21 R23 1 -0.23597 0.16382 0.16088 -0.15998 -0.15989 RFO step: Lambda0=8.123123875D-11 Lambda=-2.44955063D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036713 RMS(Int)= 0.00000025 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 2.62562 -0.00002 0.00000 -0.00020 -0.00020 2.62542 R4 5.05569 0.00001 0.00000 0.00249 0.00249 5.05819 R5 5.24481 0.00002 0.00000 0.00195 0.00195 5.24676 R6 5.05599 0.00001 0.00000 0.00246 0.00246 5.05845 R7 5.24584 0.00002 0.00000 0.00175 0.00175 5.24759 R8 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R9 2.02997 -0.00001 0.00000 0.00001 0.00001 2.02999 R10 5.05591 0.00001 0.00000 0.00249 0.00249 5.05841 R11 3.81336 0.00004 0.00000 0.00387 0.00387 3.81722 R12 4.51624 0.00005 0.00000 0.00301 0.00301 4.51925 R13 4.64101 0.00001 0.00000 0.00209 0.00209 4.64310 R14 4.64124 0.00001 0.00000 0.00203 0.00203 4.64327 R15 5.24558 0.00002 0.00000 0.00193 0.00193 5.24751 R16 4.51609 0.00005 0.00000 0.00313 0.00313 4.51922 R17 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R18 2.03332 0.00002 0.00000 0.00001 0.00001 2.03332 R19 4.64118 0.00001 0.00000 0.00202 0.00202 4.64320 R20 3.81336 0.00004 0.00000 0.00385 0.00385 3.81720 R21 4.51618 0.00005 0.00000 0.00306 0.00306 4.51923 R22 5.05560 0.00001 0.00000 0.00252 0.00252 5.05812 R23 4.51618 0.00005 0.00000 0.00303 0.00303 4.51921 R24 5.24473 0.00002 0.00000 0.00192 0.00192 5.24666 R25 4.64115 0.00001 0.00000 0.00204 0.00204 4.64319 R26 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R27 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R28 2.62561 -0.00002 0.00000 -0.00020 -0.00020 2.62542 R29 2.03311 0.00000 0.00000 0.00000 0.00000 2.03311 R30 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62544 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 2.06234 0.00001 0.00000 0.00020 0.00020 2.06254 A2 2.06226 0.00001 0.00000 0.00022 0.00022 2.06248 A3 1.90835 0.00001 0.00000 0.00034 0.00034 1.90868 A4 1.51372 0.00001 0.00000 0.00050 0.00050 1.51421 A5 1.90863 0.00001 0.00000 0.00030 0.00030 1.90892 A6 1.51405 0.00001 0.00000 0.00045 0.00045 1.51450 A7 2.10325 -0.00001 0.00000 0.00000 0.00000 2.10324 A8 1.67930 0.00000 0.00000 0.00004 0.00004 1.67934 A9 1.86622 0.00000 0.00000 0.00006 0.00006 1.86628 A10 1.67918 0.00000 0.00000 0.00005 0.00005 1.67923 A11 1.86623 0.00000 0.00000 0.00006 0.00006 1.86629 A12 0.93554 -0.00001 0.00000 -0.00057 -0.00057 0.93497 A13 1.03836 -0.00001 0.00000 -0.00059 -0.00059 1.03778 A14 1.03841 -0.00001 0.00000 -0.00059 -0.00059 1.03782 A15 0.95736 -0.00002 0.00000 -0.00054 -0.00054 0.95682 A16 2.07644 0.00000 0.00000 0.00042 0.00042 2.07685 A17 2.07459 0.00000 0.00000 0.00019 0.00019 2.07478 A18 1.46229 0.00000 0.00000 -0.00003 -0.00003 1.46225 A19 2.22315 0.00000 0.00000 -0.00051 -0.00051 2.22264 A20 1.98625 0.00000 0.00000 0.00021 0.00021 1.98646 A21 2.28920 -0.00003 0.00000 -0.00117 -0.00117 2.28803 A22 1.49359 -0.00001 0.00000 -0.00053 -0.00053 1.49306 A23 1.52131 -0.00003 0.00000 -0.00088 -0.00088 1.52044 A24 2.14111 0.00001 0.00000 -0.00049 -0.00049 2.14062 A25 1.43506 0.00001 0.00000 0.00000 0.00000 1.43506 A26 0.85993 -0.00001 0.00000 -0.00051 -0.00051 0.85942 A27 0.85202 0.00000 0.00000 -0.00037 -0.00036 0.85166 A28 0.76127 0.00000 0.00000 -0.00038 -0.00038 0.76090 A29 2.07461 0.00000 0.00000 0.00016 0.00016 2.07477 A30 2.07649 0.00000 0.00000 0.00042 0.00042 2.07691 A31 2.22299 0.00000 0.00000 -0.00047 -0.00047 2.22252 A32 1.46240 0.00000 0.00000 -0.00005 -0.00005 1.46236 A33 1.98625 0.00000 0.00000 0.00024 0.00024 1.98649 A34 1.43539 0.00001 0.00000 -0.00008 -0.00008 1.43532 A35 2.14122 0.00001 0.00000 -0.00055 -0.00055 2.14068 A36 1.52101 -0.00002 0.00000 -0.00082 -0.00082 1.52019 A37 1.49380 -0.00001 0.00000 -0.00055 -0.00055 1.49325 A38 2.28921 -0.00003 0.00000 -0.00116 -0.00116 2.28805 A39 0.76126 0.00000 0.00000 -0.00037 -0.00037 0.76088 A40 0.85206 0.00000 0.00000 -0.00037 -0.00037 0.85169 A41 0.85996 -0.00001 0.00000 -0.00051 -0.00051 0.85945 A42 0.85995 -0.00001 0.00000 -0.00051 -0.00051 0.85944 A43 0.85205 0.00000 0.00000 -0.00036 -0.00036 0.85169 A44 2.28922 -0.00003 0.00000 -0.00117 -0.00117 2.28804 A45 1.46237 0.00000 0.00000 -0.00004 -0.00004 1.46234 A46 0.76126 0.00000 0.00000 -0.00037 -0.00037 0.76089 A47 1.49381 -0.00001 0.00000 -0.00056 -0.00056 1.49325 A48 2.14122 0.00001 0.00000 -0.00053 -0.00053 2.14069 A49 1.52103 -0.00002 0.00000 -0.00084 -0.00084 1.52019 A50 1.43539 0.00001 0.00000 -0.00006 -0.00006 1.43533 A51 2.22296 0.00000 0.00000 -0.00047 -0.00047 2.22249 A52 1.98626 0.00000 0.00000 0.00024 0.00023 1.98650 A53 2.07651 0.00000 0.00000 0.00040 0.00040 2.07690 A54 2.07461 0.00000 0.00000 0.00018 0.00018 2.07479 A55 0.93555 -0.00001 0.00000 -0.00058 -0.00058 0.93497 A56 1.03843 -0.00002 0.00000 -0.00062 -0.00062 1.03782 A57 1.67922 0.00000 0.00000 0.00003 0.00003 1.67926 A58 1.90857 0.00001 0.00000 0.00030 0.00030 1.90887 A59 1.03839 -0.00002 0.00000 -0.00061 -0.00061 1.03779 A60 0.95739 -0.00002 0.00000 -0.00057 -0.00057 0.95682 A61 1.86629 -0.00001 0.00000 0.00003 0.00003 1.86632 A62 1.51398 0.00001 0.00000 0.00046 0.00046 1.51444 A63 1.90832 0.00001 0.00000 0.00033 0.00033 1.90864 A64 1.67934 0.00000 0.00000 0.00002 0.00002 1.67936 A65 1.51368 0.00001 0.00000 0.00049 0.00049 1.51417 A66 1.86627 -0.00001 0.00000 0.00003 0.00003 1.86630 A67 2.06228 0.00001 0.00000 0.00020 0.00020 2.06247 A68 2.10327 -0.00001 0.00000 0.00001 0.00001 2.10328 A69 2.06231 0.00001 0.00000 0.00019 0.00019 2.06250 A70 0.85200 0.00000 0.00000 -0.00036 -0.00036 0.85164 A71 0.85993 -0.00001 0.00000 -0.00051 -0.00051 0.85942 A72 1.46226 0.00000 0.00000 -0.00002 -0.00002 1.46224 A73 2.28905 -0.00002 0.00000 -0.00113 -0.00113 2.28792 A74 0.76126 0.00000 0.00000 -0.00038 -0.00038 0.76087 A75 2.22308 0.00000 0.00000 -0.00048 -0.00048 2.22260 A76 1.43518 0.00001 0.00000 -0.00007 -0.00007 1.43511 A77 1.52120 -0.00002 0.00000 -0.00085 -0.00085 1.52036 A78 2.14122 0.00000 0.00000 -0.00057 -0.00057 2.14065 A79 1.49344 -0.00001 0.00000 -0.00049 -0.00049 1.49294 A80 2.07460 0.00000 0.00000 0.00017 0.00017 2.07478 A81 2.07644 0.00000 0.00000 0.00043 0.00042 2.07686 A82 1.98628 0.00000 0.00000 0.00023 0.00023 1.98651 D1 -0.31896 0.00004 0.00000 0.00175 0.00175 -0.31720 D2 -2.87240 0.00002 0.00000 0.00019 0.00019 -2.87222 D3 2.02230 0.00001 0.00000 0.00047 0.00047 2.02277 D4 1.61133 0.00001 0.00000 0.00039 0.00039 1.61172 D5 -3.10298 0.00001 0.00000 0.00042 0.00042 -3.10257 D6 0.62675 0.00000 0.00000 -0.00115 -0.00115 0.62561 D7 -0.76173 -0.00002 0.00000 -0.00086 -0.00086 -0.76259 D8 -1.17270 -0.00002 0.00000 -0.00094 -0.00094 -1.17364 D9 -2.34112 0.00003 0.00000 0.00125 0.00125 -2.33987 D10 1.38862 0.00001 0.00000 -0.00031 -0.00032 1.38831 D11 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D12 -0.41083 -0.00001 0.00000 -0.00011 -0.00011 -0.41094 D13 -1.98518 0.00002 0.00000 0.00105 0.00105 -1.98413 D14 1.74455 0.00001 0.00000 -0.00051 -0.00051 1.74404 D15 0.35607 0.00000 0.00000 -0.00022 -0.00022 0.35585 D16 -0.05490 -0.00001 0.00000 -0.00030 -0.00030 -0.05520 D17 2.87270 -0.00002 0.00000 -0.00017 -0.00017 2.87253 D18 0.31910 -0.00004 0.00000 -0.00174 -0.00174 0.31736 D19 -1.61065 -0.00001 0.00000 -0.00049 -0.00049 -1.61114 D20 -2.02227 -0.00001 0.00000 -0.00047 -0.00047 -2.02274 D21 -0.62644 0.00000 0.00000 0.00116 0.00116 -0.62528 D22 3.10314 -0.00001 0.00000 -0.00041 -0.00041 3.10273 D23 1.17340 0.00002 0.00000 0.00084 0.00084 1.17424 D24 0.76177 0.00002 0.00000 0.00086 0.00086 0.76263 D25 -1.38810 -0.00001 0.00000 0.00030 0.00030 -1.38780 D26 2.34149 -0.00003 0.00000 -0.00128 -0.00128 2.34021 D27 0.41174 0.00001 0.00000 -0.00002 -0.00002 0.41172 D28 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D29 -1.74388 -0.00001 0.00000 0.00047 0.00047 -1.74341 D30 1.98571 -0.00003 0.00000 -0.00110 -0.00110 1.98460 D31 0.05596 0.00001 0.00000 0.00015 0.00015 0.05611 D32 -0.35566 0.00000 0.00000 0.00017 0.00017 -0.35549 D33 2.46312 0.00000 0.00000 -0.00008 -0.00008 2.46304 D34 1.43461 0.00000 0.00000 0.00001 0.00001 1.43461 D35 1.98434 -0.00001 0.00000 -0.00030 -0.00030 1.98404 D36 -2.14317 -0.00001 0.00000 -0.00031 -0.00031 -2.14348 D37 -1.67716 0.00001 0.00000 0.00028 0.00028 -1.67688 D38 -2.70567 0.00001 0.00000 0.00037 0.00037 -2.70530 D39 -2.15594 0.00000 0.00000 0.00006 0.00006 -2.15588 D40 -0.00027 0.00000 0.00000 0.00005 0.00005 -0.00021 D41 -2.07067 0.00000 0.00000 -0.00007 -0.00007 -2.07074 D42 -3.09918 0.00000 0.00000 0.00002 0.00002 -3.09916 D43 -2.54946 -0.00001 0.00000 -0.00028 -0.00028 -2.54974 D44 -0.39378 -0.00001 0.00000 -0.00029 -0.00029 -0.39407 D45 -2.52948 0.00000 0.00000 -0.00007 -0.00007 -2.52955 D46 2.72519 0.00000 0.00000 0.00002 0.00002 2.72522 D47 -3.00826 -0.00001 0.00000 -0.00028 -0.00028 -3.00855 D48 -0.85259 -0.00001 0.00000 -0.00029 -0.00029 -0.85288 D49 -1.43447 0.00001 0.00000 -0.00001 -0.00001 -1.43448 D50 -2.46302 0.00000 0.00000 0.00011 0.00011 -2.46292 D51 2.14263 0.00001 0.00000 0.00038 0.00038 2.14302 D52 -1.98516 0.00001 0.00000 0.00045 0.00045 -1.98471 D53 2.70585 -0.00001 0.00000 -0.00038 -0.00038 2.70547 D54 1.67730 -0.00001 0.00000 -0.00027 -0.00027 1.67704 D55 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D56 2.15517 0.00000 0.00000 0.00008 0.00008 2.15525 D57 3.09986 0.00000 0.00000 -0.00010 -0.00010 3.09976 D58 2.07131 0.00000 0.00000 0.00001 0.00001 2.07133 D59 0.39378 0.00001 0.00000 0.00029 0.00029 0.39407 D60 2.54918 0.00001 0.00000 0.00036 0.00036 2.54953 D61 -2.72445 0.00000 0.00000 -0.00011 -0.00011 -2.72457 D62 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 D63 0.85265 0.00001 0.00000 0.00028 0.00028 0.85293 D64 3.00805 0.00001 0.00000 0.00034 0.00034 3.00839 D65 0.39376 0.00001 0.00000 0.00032 0.00032 0.39407 D66 0.85263 0.00001 0.00000 0.00031 0.00031 0.85294 D67 -0.00027 0.00000 0.00000 0.00005 0.00005 -0.00021 D68 2.14261 0.00001 0.00000 0.00040 0.00040 2.14301 D69 2.54924 0.00001 0.00000 0.00034 0.00034 2.54959 D70 3.00811 0.00001 0.00000 0.00034 0.00034 3.00845 D71 2.15522 0.00000 0.00000 0.00008 0.00008 2.15530 D72 -1.98509 0.00001 0.00000 0.00042 0.00042 -1.98467 D73 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 D74 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 D75 1.67732 -0.00001 0.00000 -0.00026 -0.00026 1.67706 D76 -2.46299 0.00000 0.00000 0.00008 0.00008 -2.46291 D77 3.09990 0.00000 0.00000 -0.00010 -0.00010 3.09981 D78 -2.72441 0.00000 0.00000 -0.00010 -0.00010 -2.72451 D79 2.70588 -0.00001 0.00000 -0.00036 -0.00036 2.70552 D80 -1.43443 0.00000 0.00000 -0.00002 -0.00002 -1.43445 D81 -2.02882 -0.00001 0.00000 -0.00013 -0.00013 -2.02895 D82 -0.90305 0.00001 0.00000 -0.00024 -0.00024 -0.90329 D83 2.02941 0.00001 0.00000 0.00004 0.00004 2.02945 D84 -0.39376 -0.00001 0.00000 -0.00032 -0.00031 -0.39407 D85 -0.85258 -0.00001 0.00000 -0.00031 -0.00031 -0.85289 D86 -2.14311 -0.00001 0.00000 -0.00033 -0.00033 -2.14344 D87 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D88 -2.54944 -0.00001 0.00000 -0.00034 -0.00034 -2.54978 D89 -3.00826 -0.00001 0.00000 -0.00033 -0.00033 -3.00859 D90 1.98439 -0.00001 0.00000 -0.00036 -0.00036 1.98404 D91 -2.15591 0.00000 0.00000 -0.00001 -0.00001 -2.15592 D92 -3.09917 0.00000 0.00000 -0.00001 -0.00001 -3.09918 D93 2.72520 0.00000 0.00000 -0.00001 -0.00001 2.72519 D94 1.43467 0.00000 0.00000 -0.00003 -0.00003 1.43464 D95 -2.70564 0.00001 0.00000 0.00031 0.00031 -2.70532 D96 -2.07066 0.00000 0.00000 -0.00010 -0.00010 -2.07076 D97 -2.52948 0.00000 0.00000 -0.00010 -0.00010 -2.52958 D98 2.46317 0.00000 0.00000 -0.00012 -0.00012 2.46305 D99 -1.67713 0.00001 0.00000 0.00022 0.00022 -1.67691 D100 -2.02937 -0.00001 0.00000 -0.00008 -0.00008 -2.02945 D101 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D102 -0.35566 0.00000 0.00000 0.00015 0.00015 -0.35551 D103 -2.02222 -0.00001 0.00000 -0.00048 -0.00048 -2.02269 D104 0.76185 0.00001 0.00000 0.00081 0.00081 0.76265 D105 0.41175 0.00001 0.00000 -0.00003 -0.00003 0.41172 D106 0.05595 0.00001 0.00000 0.00015 0.00015 0.05610 D107 -1.61061 -0.00001 0.00000 -0.00048 -0.00048 -1.61108 D108 1.17346 0.00002 0.00000 0.00081 0.00081 1.17426 D109 2.34150 -0.00003 0.00000 -0.00132 -0.00132 2.34018 D110 1.98570 -0.00003 0.00000 -0.00114 -0.00114 1.98457 D111 0.31914 -0.00004 0.00000 -0.00177 -0.00177 0.31738 D112 3.10320 -0.00001 0.00000 -0.00048 -0.00048 3.10273 D113 -1.38805 -0.00001 0.00000 0.00025 0.00025 -1.38781 D114 -1.74385 -0.00001 0.00000 0.00042 0.00042 -1.74342 D115 2.87278 -0.00003 0.00000 -0.00020 -0.00020 2.87257 D116 -0.62635 0.00000 0.00000 0.00108 0.00108 -0.62526 D117 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D118 -0.41088 -0.00001 0.00000 -0.00007 -0.00007 -0.41095 D119 1.38870 0.00001 0.00000 -0.00037 -0.00037 1.38833 D120 -2.34094 0.00002 0.00000 0.00121 0.00121 -2.33973 D121 0.35605 0.00000 0.00000 -0.00019 -0.00019 0.35586 D122 -0.05494 -0.00001 0.00000 -0.00026 -0.00026 -0.05521 D123 1.74463 0.00001 0.00000 -0.00056 -0.00056 1.74407 D124 -1.98501 0.00002 0.00000 0.00103 0.00103 -1.98398 D125 -0.76180 -0.00001 0.00000 -0.00081 -0.00081 -0.76261 D126 -1.17280 -0.00002 0.00000 -0.00088 -0.00088 -1.17368 D127 0.62678 0.00000 0.00000 -0.00118 -0.00118 0.62560 D128 -3.10286 0.00001 0.00000 0.00040 0.00041 -3.10245 D129 2.02225 0.00001 0.00000 0.00047 0.00047 2.02273 D130 1.61126 0.00001 0.00000 0.00041 0.00041 1.61166 D131 -2.87235 0.00002 0.00000 0.00011 0.00011 -2.87224 D132 -0.31880 0.00004 0.00000 0.00169 0.00169 -0.31711 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001885 0.001800 NO RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-1.224824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406408 0.000022 -0.307475 2 1 0 1.775921 -0.000115 -1.317903 3 6 0 0.982052 1.206324 0.235650 4 1 0 1.296375 2.125718 -0.226592 5 1 0 0.850224 1.278521 1.299305 6 6 0 0.982140 -1.206174 0.235928 7 1 0 0.850029 -1.278034 1.299564 8 1 0 1.296620 -2.125687 -0.225966 9 1 0 -1.296300 -2.125859 0.225964 10 6 0 -0.981946 -1.206317 -0.235959 11 1 0 -0.849837 -1.278183 -1.299596 12 6 0 -1.406346 -0.000172 0.307439 13 1 0 -1.775807 -0.000344 1.317887 14 6 0 -0.982178 1.206197 -0.235680 15 1 0 -0.850388 1.278419 -1.299331 16 1 0 -1.296529 2.125542 0.226638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389326 2.121144 0.000000 4 H 2.130079 2.437230 1.075989 0.000000 5 H 2.127355 3.056403 1.074222 1.801431 0.000000 6 C 1.389315 2.121097 2.412498 3.378486 2.705897 7 H 2.127335 3.056384 2.705804 3.756847 2.556555 8 H 2.130102 2.437235 3.378512 4.251406 3.756907 9 H 3.479735 4.042382 4.036636 5.000268 4.165265 10 C 2.676677 3.198649 3.146512 4.036495 3.447942 11 H 2.776464 2.920342 3.447546 4.164626 4.022590 12 C 2.879184 3.573312 2.676795 3.479842 2.776862 13 H 3.573275 4.422913 3.198917 4.042754 2.920939 14 C 2.676819 3.198986 2.019988 2.457113 2.391466 15 H 2.776906 2.921043 2.391485 2.545049 3.105638 16 H 3.479796 4.042768 2.457025 2.632217 2.544918 6 7 8 9 10 6 C 0.000000 7 H 1.074216 0.000000 8 H 1.075988 1.801444 0.000000 9 H 2.457074 2.545222 2.632010 0.000000 10 C 2.019977 2.391465 2.457072 1.075987 0.000000 11 H 2.391476 3.105668 2.545235 1.801448 1.074216 12 C 2.676643 2.776413 3.479707 2.130092 1.389310 13 H 3.198583 2.920246 4.042323 2.437219 2.121091 14 C 3.146505 3.447515 4.036641 3.378518 2.412515 15 H 3.447953 4.022577 4.165297 3.756923 2.705916 16 H 4.036427 4.164517 5.000222 4.251401 3.378497 11 12 13 14 15 11 H 0.000000 12 C 2.127340 0.000000 13 H 3.056389 1.075875 0.000000 14 C 2.705842 1.389325 2.121122 0.000000 15 H 2.556603 2.127345 3.056382 1.074215 0.000000 16 H 3.756896 2.130082 2.437196 1.075987 1.801455 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 1.412630 -0.000184 -0.277355 2 1 0 1.803638 -0.000384 -1.279661 3 6 0 0.976960 1.206188 0.256580 4 1 0 1.301227 2.125530 -0.198846 5 1 0 0.822458 1.278411 1.317177 6 6 0 0.976664 -1.206310 0.256865 7 1 0 0.821856 -1.278143 1.317437 8 1 0 1.300794 -2.125875 -0.198205 9 1 0 -1.301187 -2.125639 0.198245 10 6 0 -0.976895 -1.206149 -0.256861 11 1 0 -0.822112 -1.278041 -1.317434 12 6 0 -1.412615 0.000066 0.277347 13 1 0 -1.803572 -0.000043 1.279674 14 6 0 -0.976756 1.206366 -0.256592 15 1 0 -0.822268 1.278561 -1.317186 16 1 0 -1.300764 2.125762 0.198905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905098 4.0345572 2.4717610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7661629513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619322049 A.U. after 13 cycles Convg = 0.1862D-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 -0.000161814 -0.000001390 -0.000077247 2 1 0.000078575 0.000003738 0.000034027 3 6 0.000037596 -0.000034669 0.000070211 4 1 -0.000033121 0.000014418 -0.000007553 5 1 0.000049190 -0.000005999 0.000024577 6 6 0.000037620 0.000032770 0.000068014 7 1 0.000055367 0.000000697 0.000028624 8 1 -0.000031623 -0.000012908 -0.000008983 9 1 0.000032236 -0.000013426 0.000008405 10 6 -0.000034761 0.000034384 -0.000069737 11 1 -0.000055730 0.000001233 -0.000028251 12 6 0.000155908 0.000005205 0.000083415 13 1 -0.000079382 0.000001319 -0.000034120 14 6 -0.000026995 -0.000038011 -0.000065287 15 1 -0.000048900 -0.000001706 -0.000028517 16 1 0.000025835 0.000014346 0.000002422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161814 RMS 0.000051122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027161 RMS 0.000007707 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 --- -0.02296 0.00802 0.01736 0.01800 0.01927 Eigenvalues --- 0.02054 0.02398 0.03235 0.03720 0.03895 Eigenvalues --- 0.04012 0.04157 0.04187 0.04483 0.04941 Eigenvalues --- 0.04952 0.05165 0.05203 0.05779 0.05970 Eigenvalues --- 0.06067 0.06799 0.06846 0.09603 0.10046 Eigenvalues --- 0.10209 0.10519 0.11455 0.24729 0.24873 Eigenvalues --- 0.25002 0.25879 0.26958 0.27550 0.27745 Eigenvalues --- 0.28229 0.31537 0.32223 0.32490 0.33083 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R19 R14 1 -0.31521 0.31376 -0.23658 -0.23638 0.23636 R13 R16 R12 R21 R23 1 0.23570 0.16352 0.16059 -0.16023 -0.16014 RFO step: Lambda0=1.538499016D-11 Lambda=-5.26159152D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016586 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 R2 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62533 R3 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62532 R4 5.05819 -0.00001 0.00000 0.00057 0.00057 5.05876 R5 5.24676 0.00000 0.00000 0.00078 0.00078 5.24754 R6 5.05845 -0.00001 0.00000 0.00054 0.00054 5.05899 R7 5.24759 0.00000 0.00000 0.00061 0.00061 5.24820 R8 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R9 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R10 5.05841 -0.00001 0.00000 0.00056 0.00056 5.05897 R11 3.81722 0.00000 0.00000 0.00136 0.00136 3.81858 R12 4.51925 0.00003 0.00000 0.00151 0.00151 4.52076 R13 4.64310 0.00000 0.00000 0.00060 0.00060 4.64370 R14 4.64327 0.00000 0.00000 0.00054 0.00054 4.64381 R15 5.24751 0.00000 0.00000 0.00066 0.00066 5.24817 R16 4.51922 0.00002 0.00000 0.00153 0.00153 4.52075 R17 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R18 2.03332 0.00001 0.00000 0.00001 0.00001 2.03334 R19 4.64320 0.00000 0.00000 0.00054 0.00054 4.64374 R20 3.81720 0.00000 0.00000 0.00135 0.00135 3.81856 R21 4.51923 0.00003 0.00000 0.00156 0.00156 4.52080 R22 5.05812 -0.00001 0.00000 0.00059 0.00059 5.05872 R23 4.51921 0.00003 0.00000 0.00155 0.00155 4.52077 R24 5.24666 0.00001 0.00000 0.00079 0.00079 5.24745 R25 4.64319 0.00000 0.00000 0.00056 0.00056 4.64375 R26 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R27 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R28 2.62542 -0.00001 0.00000 -0.00010 -0.00010 2.62531 R29 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 R30 2.62544 -0.00001 0.00000 -0.00011 -0.00011 2.62533 R31 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R32 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 A1 2.06254 0.00000 0.00000 0.00015 0.00015 2.06269 A2 2.06248 0.00000 0.00000 0.00018 0.00018 2.06266 A3 1.90868 0.00001 0.00000 0.00028 0.00028 1.90896 A4 1.51421 0.00001 0.00000 0.00033 0.00033 1.51455 A5 1.90892 0.00001 0.00000 0.00024 0.00024 1.90916 A6 1.51450 0.00001 0.00000 0.00028 0.00028 1.51478 A7 2.10324 0.00000 0.00000 -0.00003 -0.00003 2.10321 A8 1.67934 0.00000 0.00000 0.00011 0.00011 1.67944 A9 1.86628 0.00000 0.00000 0.00011 0.00011 1.86639 A10 1.67923 0.00000 0.00000 0.00012 0.00012 1.67935 A11 1.86629 0.00000 0.00000 0.00011 0.00011 1.86640 A12 0.93497 0.00000 0.00000 -0.00016 -0.00016 0.93481 A13 1.03778 0.00000 0.00000 -0.00021 -0.00021 1.03757 A14 1.03782 0.00000 0.00000 -0.00022 -0.00022 1.03760 A15 0.95682 -0.00001 0.00000 -0.00025 -0.00025 0.95657 A16 2.07685 0.00000 0.00000 0.00013 0.00013 2.07699 A17 2.07478 0.00000 0.00000 0.00007 0.00007 2.07485 A18 1.46225 0.00000 0.00000 -0.00010 -0.00010 1.46215 A19 2.22264 0.00000 0.00000 -0.00030 -0.00030 2.22234 A20 1.98646 0.00000 0.00000 0.00010 0.00010 1.98655 A21 2.28803 -0.00001 0.00000 -0.00047 -0.00047 2.28756 A22 1.49306 0.00000 0.00000 -0.00025 -0.00025 1.49281 A23 1.52044 -0.00001 0.00000 -0.00041 -0.00041 1.52003 A24 2.14062 0.00001 0.00000 0.00003 0.00003 2.14065 A25 1.43506 0.00001 0.00000 0.00023 0.00023 1.43530 A26 0.85942 0.00000 0.00000 -0.00017 -0.00017 0.85924 A27 0.85166 0.00000 0.00000 -0.00009 -0.00009 0.85156 A28 0.76090 0.00000 0.00000 -0.00015 -0.00015 0.76075 A29 2.07477 0.00000 0.00000 0.00006 0.00006 2.07484 A30 2.07691 0.00000 0.00000 0.00013 0.00013 2.07704 A31 2.22252 0.00000 0.00000 -0.00028 -0.00028 2.22224 A32 1.46236 0.00000 0.00000 -0.00012 -0.00012 1.46224 A33 1.98649 0.00000 0.00000 0.00009 0.00009 1.98658 A34 1.43532 0.00001 0.00000 0.00020 0.00020 1.43552 A35 2.14068 0.00001 0.00000 0.00002 0.00002 2.14070 A36 1.52019 -0.00001 0.00000 -0.00037 -0.00037 1.51982 A37 1.49325 0.00000 0.00000 -0.00026 -0.00026 1.49299 A38 2.28805 -0.00001 0.00000 -0.00046 -0.00046 2.28759 A39 0.76088 0.00000 0.00000 -0.00015 -0.00015 0.76074 A40 0.85169 0.00000 0.00000 -0.00009 -0.00009 0.85159 A41 0.85945 0.00000 0.00000 -0.00018 -0.00018 0.85927 A42 0.85944 0.00000 0.00000 -0.00018 -0.00018 0.85926 A43 0.85169 0.00000 0.00000 -0.00009 -0.00009 0.85159 A44 2.28804 -0.00001 0.00000 -0.00047 -0.00047 2.28757 A45 1.46234 0.00000 0.00000 -0.00011 -0.00011 1.46223 A46 0.76089 0.00000 0.00000 -0.00015 -0.00015 0.76074 A47 1.49325 0.00000 0.00000 -0.00027 -0.00027 1.49298 A48 2.14069 0.00001 0.00000 0.00003 0.00003 2.14073 A49 1.52019 -0.00001 0.00000 -0.00038 -0.00038 1.51981 A50 1.43533 0.00001 0.00000 0.00021 0.00021 1.43554 A51 2.22249 0.00000 0.00000 -0.00027 -0.00027 2.22222 A52 1.98650 0.00000 0.00000 0.00008 0.00008 1.98658 A53 2.07690 0.00000 0.00000 0.00012 0.00012 2.07702 A54 2.07479 0.00000 0.00000 0.00007 0.00007 2.07485 A55 0.93497 0.00000 0.00000 -0.00017 -0.00017 0.93481 A56 1.03782 0.00000 0.00000 -0.00022 -0.00022 1.03759 A57 1.67926 0.00000 0.00000 0.00011 0.00011 1.67936 A58 1.90887 0.00001 0.00000 0.00025 0.00025 1.90911 A59 1.03779 0.00000 0.00000 -0.00022 -0.00022 1.03757 A60 0.95682 -0.00001 0.00000 -0.00026 -0.00026 0.95656 A61 1.86632 0.00000 0.00000 0.00010 0.00010 1.86641 A62 1.51444 0.00001 0.00000 0.00030 0.00030 1.51473 A63 1.90864 0.00001 0.00000 0.00028 0.00028 1.90892 A64 1.67936 0.00000 0.00000 0.00010 0.00010 1.67946 A65 1.51417 0.00001 0.00000 0.00033 0.00033 1.51450 A66 1.86630 0.00000 0.00000 0.00010 0.00010 1.86640 A67 2.06247 0.00000 0.00000 0.00017 0.00017 2.06264 A68 2.10328 0.00000 0.00000 -0.00004 -0.00004 2.10324 A69 2.06250 0.00000 0.00000 0.00016 0.00016 2.06267 A70 0.85164 0.00000 0.00000 -0.00009 -0.00009 0.85155 A71 0.85942 0.00000 0.00000 -0.00018 -0.00018 0.85924 A72 1.46224 0.00000 0.00000 -0.00010 -0.00010 1.46214 A73 2.28792 -0.00001 0.00000 -0.00043 -0.00043 2.28749 A74 0.76087 0.00000 0.00000 -0.00014 -0.00014 0.76073 A75 2.22260 0.00000 0.00000 -0.00029 -0.00029 2.22231 A76 1.43511 0.00001 0.00000 0.00021 0.00021 1.43532 A77 1.52036 -0.00001 0.00000 -0.00038 -0.00038 1.51998 A78 2.14065 0.00001 0.00000 0.00000 0.00000 2.14065 A79 1.49294 0.00000 0.00000 -0.00021 -0.00021 1.49274 A80 2.07478 0.00000 0.00000 0.00007 0.00007 2.07485 A81 2.07686 0.00000 0.00000 0.00013 0.00013 2.07699 A82 1.98651 0.00000 0.00000 0.00008 0.00008 1.98659 D1 -0.31720 0.00002 0.00000 0.00103 0.00103 -0.31618 D2 -2.87222 0.00002 0.00000 0.00045 0.00045 -2.87177 D3 2.02277 0.00001 0.00000 0.00044 0.00044 2.02322 D4 1.61172 0.00001 0.00000 0.00027 0.00027 1.61200 D5 -3.10257 0.00000 0.00000 0.00007 0.00007 -3.10250 D6 0.62561 0.00000 0.00000 -0.00051 -0.00051 0.62510 D7 -0.76259 -0.00001 0.00000 -0.00051 -0.00051 -0.76310 D8 -1.17364 -0.00001 0.00000 -0.00068 -0.00068 -1.17432 D9 -2.33987 0.00001 0.00000 0.00057 0.00057 -2.33930 D10 1.38831 0.00001 0.00000 -0.00001 -0.00001 1.38830 D11 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00010 D12 -0.41094 0.00000 0.00000 -0.00019 -0.00019 -0.41112 D13 -1.98413 0.00001 0.00000 0.00052 0.00052 -1.98361 D14 1.74404 0.00001 0.00000 -0.00006 -0.00006 1.74398 D15 0.35585 0.00000 0.00000 -0.00007 -0.00007 0.35578 D16 -0.05520 0.00000 0.00000 -0.00024 -0.00024 -0.05544 D17 2.87253 -0.00002 0.00000 -0.00050 -0.00050 2.87203 D18 0.31736 -0.00002 0.00000 -0.00103 -0.00103 0.31632 D19 -1.61114 -0.00001 0.00000 -0.00035 -0.00035 -1.61149 D20 -2.02274 -0.00001 0.00000 -0.00044 -0.00044 -2.02318 D21 -0.62528 0.00000 0.00000 0.00045 0.00045 -0.62483 D22 3.10273 0.00000 0.00000 -0.00008 -0.00008 3.10265 D23 1.17424 0.00001 0.00000 0.00060 0.00060 1.17484 D24 0.76263 0.00001 0.00000 0.00051 0.00051 0.76314 D25 -1.38780 -0.00001 0.00000 -0.00007 -0.00007 -1.38787 D26 2.34021 -0.00001 0.00000 -0.00060 -0.00060 2.33961 D27 0.41172 0.00000 0.00000 0.00008 0.00008 0.41179 D28 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D29 -1.74341 -0.00001 0.00000 -0.00004 -0.00004 -1.74344 D30 1.98460 -0.00001 0.00000 -0.00057 -0.00057 1.98403 D31 0.05611 0.00000 0.00000 0.00011 0.00011 0.05622 D32 -0.35549 0.00000 0.00000 0.00002 0.00002 -0.35547 D33 2.46304 0.00000 0.00000 -0.00012 -0.00012 2.46291 D34 1.43461 0.00000 0.00000 -0.00005 -0.00005 1.43456 D35 1.98404 0.00000 0.00000 -0.00014 -0.00014 1.98390 D36 -2.14348 -0.00001 0.00000 -0.00029 -0.00029 -2.14377 D37 -1.67688 0.00000 0.00000 0.00020 0.00020 -1.67669 D38 -2.70530 0.00000 0.00000 0.00027 0.00027 -2.70504 D39 -2.15588 0.00000 0.00000 0.00018 0.00018 -2.15571 D40 -0.00021 0.00000 0.00000 0.00003 0.00003 -0.00018 D41 -2.07074 0.00000 0.00000 -0.00005 -0.00005 -2.07079 D42 -3.09916 0.00000 0.00000 0.00002 0.00002 -3.09914 D43 -2.54974 0.00000 0.00000 -0.00007 -0.00007 -2.54981 D44 -0.39407 0.00000 0.00000 -0.00021 -0.00021 -0.39428 D45 -2.52955 0.00000 0.00000 -0.00007 -0.00007 -2.52962 D46 2.72522 0.00000 0.00000 0.00000 0.00000 2.72522 D47 -3.00855 0.00000 0.00000 -0.00009 -0.00009 -3.00864 D48 -0.85288 -0.00001 0.00000 -0.00024 -0.00024 -0.85311 D49 -1.43448 0.00000 0.00000 0.00005 0.00005 -1.43442 D50 -2.46292 0.00000 0.00000 0.00012 0.00012 -2.46279 D51 2.14302 0.00001 0.00000 0.00037 0.00037 2.14338 D52 -1.98471 0.00001 0.00000 0.00026 0.00026 -1.98445 D53 2.70547 0.00000 0.00000 -0.00029 -0.00029 2.70519 D54 1.67704 -0.00001 0.00000 -0.00022 -0.00022 1.67682 D55 -0.00022 0.00000 0.00000 0.00003 0.00003 -0.00019 D56 2.15525 0.00000 0.00000 -0.00008 -0.00008 2.15517 D57 3.09976 0.00000 0.00000 -0.00010 -0.00010 3.09966 D58 2.07133 0.00000 0.00000 -0.00003 -0.00003 2.07130 D59 0.39407 0.00000 0.00000 0.00021 0.00021 0.39429 D60 2.54953 0.00000 0.00000 0.00011 0.00011 2.54964 D61 -2.72457 0.00000 0.00000 -0.00008 -0.00008 -2.72465 D62 2.53018 0.00000 0.00000 -0.00001 -0.00001 2.53017 D63 0.85293 0.00001 0.00000 0.00023 0.00023 0.85316 D64 3.00839 0.00000 0.00000 0.00012 0.00012 3.00851 D65 0.39407 0.00000 0.00000 0.00022 0.00022 0.39429 D66 0.85294 0.00001 0.00000 0.00023 0.00023 0.85317 D67 -0.00021 0.00000 0.00000 0.00003 0.00003 -0.00018 D68 2.14301 0.00001 0.00000 0.00036 0.00036 2.14336 D69 2.54959 0.00000 0.00000 0.00009 0.00009 2.54968 D70 3.00845 0.00000 0.00000 0.00011 0.00011 3.00856 D71 2.15530 0.00000 0.00000 -0.00009 -0.00009 2.15521 D72 -1.98467 0.00001 0.00000 0.00024 0.00024 -1.98443 D73 2.07134 0.00000 0.00000 -0.00003 -0.00003 2.07131 D74 2.53021 0.00000 0.00000 -0.00002 -0.00002 2.53019 D75 1.67706 -0.00001 0.00000 -0.00022 -0.00022 1.67684 D76 -2.46291 0.00000 0.00000 0.00011 0.00011 -2.46280 D77 3.09981 0.00000 0.00000 -0.00011 -0.00011 3.09970 D78 -2.72451 0.00000 0.00000 -0.00010 -0.00010 -2.72461 D79 2.70552 -0.00001 0.00000 -0.00030 -0.00030 2.70522 D80 -1.43445 0.00000 0.00000 0.00003 0.00003 -1.43442 D81 -2.02895 0.00000 0.00000 -0.00010 -0.00010 -2.02905 D82 -0.90329 0.00001 0.00000 0.00006 0.00006 -0.90322 D83 2.02945 0.00000 0.00000 0.00003 0.00003 2.02948 D84 -0.39407 0.00000 0.00000 -0.00022 -0.00022 -0.39429 D85 -0.85289 -0.00001 0.00000 -0.00024 -0.00024 -0.85312 D86 -2.14344 -0.00001 0.00000 -0.00030 -0.00030 -2.14374 D87 -0.00022 0.00000 0.00000 0.00003 0.00003 -0.00019 D88 -2.54978 0.00000 0.00000 -0.00007 -0.00007 -2.54985 D89 -3.00859 0.00000 0.00000 -0.00009 -0.00009 -3.00868 D90 1.98404 0.00000 0.00000 -0.00016 -0.00016 1.98388 D91 -2.15592 0.00000 0.00000 0.00017 0.00017 -2.15575 D92 -3.09918 0.00000 0.00000 0.00002 0.00002 -3.09916 D93 2.72519 0.00000 0.00000 0.00000 0.00000 2.72519 D94 1.43464 0.00000 0.00000 -0.00007 -0.00007 1.43457 D95 -2.70532 0.00001 0.00000 0.00026 0.00026 -2.70506 D96 -2.07076 0.00000 0.00000 -0.00005 -0.00005 -2.07081 D97 -2.52958 0.00000 0.00000 -0.00007 -0.00007 -2.52965 D98 2.46305 0.00000 0.00000 -0.00014 -0.00014 2.46292 D99 -1.67691 0.00001 0.00000 0.00019 0.00019 -1.67672 D100 -2.02945 0.00000 0.00000 -0.00004 -0.00004 -2.02949 D101 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00010 D102 -0.35551 0.00000 0.00000 0.00002 0.00002 -0.35548 D103 -2.02269 -0.00001 0.00000 -0.00044 -0.00044 -2.02314 D104 0.76265 0.00001 0.00000 0.00050 0.00050 0.76315 D105 0.41172 0.00000 0.00000 0.00008 0.00008 0.41180 D106 0.05610 0.00000 0.00000 0.00012 0.00012 0.05622 D107 -1.61108 -0.00001 0.00000 -0.00035 -0.00035 -1.61143 D108 1.17426 0.00001 0.00000 0.00059 0.00059 1.17485 D109 2.34018 -0.00001 0.00000 -0.00061 -0.00061 2.33957 D110 1.98457 -0.00001 0.00000 -0.00057 -0.00057 1.98399 D111 0.31738 -0.00002 0.00000 -0.00104 -0.00104 0.31634 D112 3.10273 0.00000 0.00000 -0.00010 -0.00010 3.10263 D113 -1.38781 -0.00001 0.00000 -0.00009 -0.00009 -1.38789 D114 -1.74342 -0.00001 0.00000 -0.00005 -0.00005 -1.74347 D115 2.87257 -0.00002 0.00000 -0.00052 -0.00052 2.87206 D116 -0.62526 0.00000 0.00000 0.00043 0.00043 -0.62484 D117 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D118 -0.41095 0.00000 0.00000 -0.00018 -0.00018 -0.41113 D119 1.38833 0.00001 0.00000 -0.00002 -0.00002 1.38830 D120 -2.33973 0.00001 0.00000 0.00052 0.00052 -2.33920 D121 0.35586 0.00000 0.00000 -0.00007 -0.00007 0.35579 D122 -0.05521 0.00000 0.00000 -0.00023 -0.00023 -0.05544 D123 1.74407 0.00001 0.00000 -0.00008 -0.00008 1.74400 D124 -1.98398 0.00001 0.00000 0.00047 0.00047 -1.98351 D125 -0.76261 -0.00001 0.00000 -0.00050 -0.00050 -0.76311 D126 -1.17368 -0.00001 0.00000 -0.00067 -0.00066 -1.17434 D127 0.62560 0.00000 0.00000 -0.00051 -0.00051 0.62509 D128 -3.10245 0.00000 0.00000 0.00004 0.00004 -3.10242 D129 2.02273 0.00001 0.00000 0.00044 0.00044 2.02317 D130 1.61166 0.00001 0.00000 0.00028 0.00028 1.61194 D131 -2.87224 0.00002 0.00000 0.00043 0.00043 -2.87181 D132 -0.31711 0.00002 0.00000 0.00098 0.00098 -0.31613 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-2.630776D-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(1,10) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7765 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7769 -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(3,12) 2.6768 -DE/DX = 0.0 ! ! R11 R(3,14) 2.02 -DE/DX = 0.0 ! ! R12 R(3,15) 2.3915 -DE/DX = 0.0 ! ! R13 R(3,16) 2.457 -DE/DX = 0.0 ! ! R14 R(4,14) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,12) 2.7769 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3915 -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) 2.4571 -DE/DX = 0.0 ! ! R20 R(6,10) 2.02 -DE/DX = 0.0 ! ! R21 R(6,11) 2.3915 -DE/DX = 0.0 ! ! R22 R(6,12) 2.6766 -DE/DX = 0.0 ! ! R23 R(7,10) 2.3915 -DE/DX = 0.0 ! ! R24 R(7,12) 2.7764 -DE/DX = 0.0 ! ! R25 R(8,10) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1747 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1714 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.3594 -DE/DX = 0.0 ! ! A4 A(2,1,11) 86.758 -DE/DX = 0.0 ! ! A5 A(2,1,14) 109.3731 -DE/DX = 0.0 ! ! A6 A(2,1,15) 86.7743 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.507 -DE/DX = 0.0 ! ! A8 A(3,1,10) 96.2191 -DE/DX = 0.0 ! ! A9 A(3,1,11) 106.9301 -DE/DX = 0.0 ! ! A10 A(6,1,14) 96.2128 -DE/DX = 0.0 ! ! A11 A(6,1,15) 106.9304 -DE/DX = 0.0 ! ! A12 A(10,1,14) 53.5699 -DE/DX = 0.0 ! ! A13 A(10,1,15) 59.4603 -DE/DX = 0.0 ! ! A14 A(11,1,14) 59.4625 -DE/DX = 0.0 ! ! A15 A(11,1,15) 54.8219 -DE/DX = 0.0 ! ! A16 A(1,3,4) 118.995 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.8762 -DE/DX = 0.0 ! ! A18 A(1,3,12) 83.7809 -DE/DX = 0.0 ! ! A19 A(1,3,16) 127.3482 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8155 -DE/DX = 0.0 ! ! A21 A(4,3,12) 131.0943 -DE/DX = 0.0 ! ! A22 A(4,3,15) 85.5459 -DE/DX = 0.0 ! ! A23 A(4,3,16) 87.1147 -DE/DX = 0.0 ! ! A24 A(5,3,15) 122.6483 -DE/DX = 0.0 ! ! A25 A(5,3,16) 82.2229 -DE/DX = 0.0 ! ! A26 A(12,3,15) 49.2409 -DE/DX = 0.0 ! ! A27 A(12,3,16) 48.7964 -DE/DX = 0.0 ! ! A28 A(15,3,16) 43.5961 -DE/DX = 0.0 ! ! A29 A(1,6,7) 118.8758 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.9983 -DE/DX = 0.0 ! ! A31 A(1,6,9) 127.341 -DE/DX = 0.0 ! ! A32 A(1,6,12) 83.787 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8174 -DE/DX = 0.0 ! ! A34 A(7,6,9) 82.2375 -DE/DX = 0.0 ! ! A35 A(7,6,11) 122.6519 -DE/DX = 0.0 ! ! A36 A(8,6,9) 87.1003 -DE/DX = 0.0 ! ! A37 A(8,6,11) 85.5569 -DE/DX = 0.0 ! ! A38 A(8,6,12) 131.0956 -DE/DX = 0.0 ! ! A39 A(9,6,11) 43.5955 -DE/DX = 0.0 ! ! A40 A(9,6,12) 48.7982 -DE/DX = 0.0 ! ! A41 A(11,6,12) 49.2429 -DE/DX = 0.0 ! ! A42 A(1,10,7) 49.2424 -DE/DX = 0.0 ! ! A43 A(1,10,8) 48.798 -DE/DX = 0.0 ! ! A44 A(1,10,9) 131.0952 -DE/DX = 0.0 ! ! A45 A(1,10,12) 83.7857 -DE/DX = 0.0 ! ! A46 A(7,10,8) 43.5955 -DE/DX = 0.0 ! ! A47 A(7,10,9) 85.5567 -DE/DX = 0.0 ! ! A48 A(7,10,11) 122.6527 -DE/DX = 0.0 ! ! A49 A(8,10,9) 87.1004 -DE/DX = 0.0 ! ! A50 A(8,10,11) 82.2384 -DE/DX = 0.0 ! ! A51 A(8,10,12) 127.3393 -DE/DX = 0.0 ! ! A52 A(9,10,11) 113.8178 -DE/DX = 0.0 ! ! A53 A(9,10,12) 118.9977 -DE/DX = 0.0 ! ! A54 A(11,10,12) 118.8766 -DE/DX = 0.0 ! ! A55 A(3,12,6) 53.5701 -DE/DX = 0.0 ! ! A56 A(3,12,7) 59.4625 -DE/DX = 0.0 ! ! A57 A(3,12,10) 96.2143 -DE/DX = 0.0 ! ! A58 A(3,12,13) 109.37 -DE/DX = 0.0 ! ! A59 A(5,12,6) 59.4608 -DE/DX = 0.0 ! ! A60 A(5,12,7) 54.8218 -DE/DX = 0.0 ! ! A61 A(5,12,10) 106.9322 -DE/DX = 0.0 ! ! A62 A(5,12,13) 86.7707 -DE/DX = 0.0 ! ! A63 A(6,12,13) 109.3571 -DE/DX = 0.0 ! ! A64 A(6,12,14) 96.2203 -DE/DX = 0.0 ! ! A65 A(7,12,13) 86.7553 -DE/DX = 0.0 ! ! A66 A(7,12,14) 106.931 -DE/DX = 0.0 ! ! A67 A(10,12,13) 118.171 -DE/DX = 0.0 ! ! A68 A(10,12,14) 120.5089 -DE/DX = 0.0 ! ! A69 A(13,12,14) 118.1728 -DE/DX = 0.0 ! ! A70 A(1,14,4) 48.7954 -DE/DX = 0.0 ! ! A71 A(1,14,5) 49.241 -DE/DX = 0.0 ! ! A72 A(1,14,12) 83.7799 -DE/DX = 0.0 ! ! A73 A(1,14,16) 131.0881 -DE/DX = 0.0 ! ! A74 A(4,14,5) 43.5947 -DE/DX = 0.0 ! ! A75 A(4,14,12) 127.3455 -DE/DX = 0.0 ! ! A76 A(4,14,15) 82.2259 -DE/DX = 0.0 ! ! A77 A(4,14,16) 87.1101 -DE/DX = 0.0 ! ! A78 A(5,14,15) 122.6502 -DE/DX = 0.0 ! ! A79 A(5,14,16) 85.5394 -DE/DX = 0.0 ! ! A80 A(12,14,15) 118.8759 -DE/DX = 0.0 ! ! A81 A(12,14,16) 118.9955 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8185 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1745 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5659 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) 115.8964 -DE/DX = 0.0 ! ! D4 D(2,1,3,16) 92.345 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.764 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.8445 -DE/DX = 0.0 ! ! D7 D(6,1,3,12) -43.6931 -DE/DX = 0.0 ! ! D8 D(6,1,3,16) -67.2445 -DE/DX = 0.0 ! ! D9 D(10,1,3,4) -134.0645 -DE/DX = 0.0 ! ! D10 D(10,1,3,5) 79.544 -DE/DX = 0.0 ! ! D11 D(10,1,3,12) 0.0064 -DE/DX = 0.0 ! ! D12 D(10,1,3,16) -23.545 -DE/DX = 0.0 ! ! D13 D(11,1,3,4) -113.6823 -DE/DX = 0.0 ! ! D14 D(11,1,3,5) 99.9262 -DE/DX = 0.0 ! ! D15 D(11,1,3,12) 20.3885 -DE/DX = 0.0 ! ! D16 D(11,1,3,16) -3.1628 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) 164.5839 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) 18.1832 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) -92.3114 -DE/DX = 0.0 ! ! D20 D(2,1,6,12) -115.8946 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) -35.8259 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) 177.7734 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) 67.2788 -DE/DX = 0.0 ! ! D24 D(3,1,6,12) 43.6956 -DE/DX = 0.0 ! ! D25 D(14,1,6,7) -79.515 -DE/DX = 0.0 ! ! D26 D(14,1,6,8) 134.0842 -DE/DX = 0.0 ! ! D27 D(14,1,6,9) 23.5896 -DE/DX = 0.0 ! ! D28 D(14,1,6,12) 0.0064 -DE/DX = 0.0 ! ! D29 D(15,1,6,7) -99.8898 -DE/DX = 0.0 ! ! D30 D(15,1,6,8) 113.7094 -DE/DX = 0.0 ! ! D31 D(15,1,6,9) 3.2148 -DE/DX = 0.0 ! ! D32 D(15,1,6,12) -20.3684 -DE/DX = 0.0 ! ! D33 D(2,1,10,7) 141.1216 -DE/DX = 0.0 ! ! D34 D(2,1,10,8) 82.1974 -DE/DX = 0.0 ! ! D35 D(2,1,10,9) 113.6769 -DE/DX = 0.0 ! ! D36 D(2,1,10,12) -122.8124 -DE/DX = 0.0 ! ! D37 D(3,1,10,7) -96.0783 -DE/DX = 0.0 ! ! D38 D(3,1,10,8) -155.0026 -DE/DX = 0.0 ! ! D39 D(3,1,10,9) -123.523 -DE/DX = 0.0 ! ! D40 D(3,1,10,12) -0.0123 -DE/DX = 0.0 ! ! D41 D(14,1,10,7) -118.6446 -DE/DX = 0.0 ! ! D42 D(14,1,10,8) -177.5688 -DE/DX = 0.0 ! ! D43 D(14,1,10,9) -146.0893 -DE/DX = 0.0 ! ! D44 D(14,1,10,12) -22.5786 -DE/DX = 0.0 ! ! D45 D(15,1,10,7) -144.9324 -DE/DX = 0.0 ! ! D46 D(15,1,10,8) 156.1434 -DE/DX = 0.0 ! ! D47 D(15,1,10,9) -172.3771 -DE/DX = 0.0 ! ! D48 D(15,1,10,12) -48.8663 -DE/DX = 0.0 ! ! D49 D(2,1,14,4) -82.1895 -DE/DX = 0.0 ! ! D50 D(2,1,14,5) -141.1146 -DE/DX = 0.0 ! ! D51 D(2,1,14,12) 122.7857 -DE/DX = 0.0 ! ! D52 D(2,1,14,16) -113.7154 -DE/DX = 0.0 ! ! D53 D(6,1,14,4) 155.0123 -DE/DX = 0.0 ! ! D54 D(6,1,14,5) 96.0872 -DE/DX = 0.0 ! ! D55 D(6,1,14,12) -0.0124 -DE/DX = 0.0 ! ! D56 D(6,1,14,16) 123.4865 -DE/DX = 0.0 ! ! D57 D(10,1,14,4) 177.6033 -DE/DX = 0.0 ! ! D58 D(10,1,14,5) 118.6782 -DE/DX = 0.0 ! ! D59 D(10,1,14,12) 22.5786 -DE/DX = 0.0 ! ! D60 D(10,1,14,16) 146.0775 -DE/DX = 0.0 ! ! D61 D(11,1,14,4) -156.1061 -DE/DX = 0.0 ! ! D62 D(11,1,14,5) 144.9688 -DE/DX = 0.0 ! ! D63 D(11,1,14,12) 48.8691 -DE/DX = 0.0 ! ! D64 D(11,1,14,16) 172.368 -DE/DX = 0.0 ! ! D65 D(1,3,12,6) 22.5787 -DE/DX = 0.0 ! ! D66 D(1,3,12,7) 48.8698 -DE/DX = 0.0 ! ! D67 D(1,3,12,10) -0.0123 -DE/DX = 0.0 ! ! D68 D(1,3,12,13) 122.7852 -DE/DX = 0.0 ! ! D69 D(4,3,12,6) 146.0805 -DE/DX = 0.0 ! ! D70 D(4,3,12,7) 172.3716 -DE/DX = 0.0 ! ! D71 D(4,3,12,10) 123.4895 -DE/DX = 0.0 ! ! D72 D(4,3,12,13) -113.7131 -DE/DX = 0.0 ! ! D73 D(15,3,12,6) 118.6793 -DE/DX = 0.0 ! ! D74 D(15,3,12,7) 144.9703 -DE/DX = 0.0 ! ! D75 D(15,3,12,10) 96.0882 -DE/DX = 0.0 ! ! D76 D(15,3,12,13) -141.1143 -DE/DX = 0.0 ! ! D77 D(16,3,12,6) 177.6058 -DE/DX = 0.0 ! ! D78 D(16,3,12,7) -156.1031 -DE/DX = 0.0 ! ! D79 D(16,3,12,10) 155.0148 -DE/DX = 0.0 ! ! D80 D(16,3,12,13) -82.1878 -DE/DX = 0.0 ! ! D81 D(14,3,15,1) -116.2504 -DE/DX = 0.0 ! ! D82 D(3,5,12,14) -51.7544 -DE/DX = 0.0 ! ! D83 D(10,6,11,1) 116.279 -DE/DX = 0.0 ! ! D84 D(1,6,12,3) -22.5786 -DE/DX = 0.0 ! ! D85 D(1,6,12,5) -48.8668 -DE/DX = 0.0 ! ! D86 D(1,6,12,13) -122.8101 -DE/DX = 0.0 ! ! D87 D(1,6,12,14) -0.0124 -DE/DX = 0.0 ! ! D88 D(8,6,12,3) -146.0916 -DE/DX = 0.0 ! ! D89 D(8,6,12,5) -172.3797 -DE/DX = 0.0 ! ! D90 D(8,6,12,13) 113.6769 -DE/DX = 0.0 ! ! D91 D(8,6,12,14) -123.5253 -DE/DX = 0.0 ! ! D92 D(9,6,12,3) -177.5699 -DE/DX = 0.0 ! ! D93 D(9,6,12,5) 156.142 -DE/DX = 0.0 ! ! D94 D(9,6,12,13) 82.1986 -DE/DX = 0.0 ! ! D95 D(9,6,12,14) -155.0037 -DE/DX = 0.0 ! ! D96 D(11,6,12,3) -118.646 -DE/DX = 0.0 ! ! D97 D(11,6,12,5) -144.9342 -DE/DX = 0.0 ! ! D98 D(11,6,12,13) 141.1225 -DE/DX = 0.0 ! ! D99 D(11,6,12,14) -96.0798 -DE/DX = 0.0 ! ! D100 D(6,7,10,12) -116.2788 -DE/DX = 0.0 ! ! D101 D(1,10,12,3) 0.0064 -DE/DX = 0.0 ! ! D102 D(1,10,12,5) -20.369 -DE/DX = 0.0 ! ! D103 D(1,10,12,13) -115.8918 -DE/DX = 0.0 ! ! D104 D(1,10,12,14) 43.6969 -DE/DX = 0.0 ! ! D105 D(8,10,12,3) 23.5899 -DE/DX = 0.0 ! ! D106 D(8,10,12,5) 3.2145 -DE/DX = 0.0 ! ! D107 D(8,10,12,13) -92.3083 -DE/DX = 0.0 ! ! D108 D(8,10,12,14) 67.2804 -DE/DX = 0.0 ! ! D109 D(9,10,12,3) 134.0826 -DE/DX = 0.0 ! ! D110 D(9,10,12,5) 113.7072 -DE/DX = 0.0 ! ! D111 D(9,10,12,13) 18.1844 -DE/DX = 0.0 ! ! D112 D(9,10,12,14) 177.7731 -DE/DX = 0.0 ! ! D113 D(11,10,12,3) -79.5155 -DE/DX = 0.0 ! ! D114 D(11,10,12,5) -99.8908 -DE/DX = 0.0 ! ! D115 D(11,10,12,13) 164.5863 -DE/DX = 0.0 ! ! D116 D(11,10,12,14) -35.825 -DE/DX = 0.0 ! ! D117 D(6,12,14,1) 0.0064 -DE/DX = 0.0 ! ! D118 D(6,12,14,4) -23.5458 -DE/DX = 0.0 ! ! D119 D(6,12,14,15) 79.5452 -DE/DX = 0.0 ! ! D120 D(6,12,14,16) -134.0565 -DE/DX = 0.0 ! ! D121 D(7,12,14,1) 20.3893 -DE/DX = 0.0 ! ! D122 D(7,12,14,4) -3.163 -DE/DX = 0.0 ! ! D123 D(7,12,14,15) 99.928 -DE/DX = 0.0 ! ! D124 D(7,12,14,16) -113.6737 -DE/DX = 0.0 ! ! D125 D(10,12,14,1) -43.6946 -DE/DX = 0.0 ! ! D126 D(10,12,14,4) -67.2469 -DE/DX = 0.0 ! ! D127 D(10,12,14,15) 35.8442 -DE/DX = 0.0 ! ! D128 D(10,12,14,16) -177.7575 -DE/DX = 0.0 ! ! D129 D(13,12,14,1) 115.8938 -DE/DX = 0.0 ! ! D130 D(13,12,14,4) 92.3415 -DE/DX = 0.0 ! ! D131 D(13,12,14,15) -164.5675 -DE/DX = 0.0 ! ! D132 D(13,12,14,16) -18.1692 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406408 0.000022 -0.307475 2 1 0 1.775921 -0.000115 -1.317903 3 6 0 0.982052 1.206324 0.235650 4 1 0 1.296375 2.125718 -0.226592 5 1 0 0.850224 1.278521 1.299305 6 6 0 0.982140 -1.206174 0.235928 7 1 0 0.850029 -1.278034 1.299564 8 1 0 1.296620 -2.125687 -0.225966 9 1 0 -1.296300 -2.125859 0.225964 10 6 0 -0.981946 -1.206317 -0.235959 11 1 0 -0.849837 -1.278183 -1.299596 12 6 0 -1.406346 -0.000172 0.307439 13 1 0 -1.775807 -0.000344 1.317887 14 6 0 -0.982178 1.206197 -0.235680 15 1 0 -0.850388 1.278419 -1.299331 16 1 0 -1.296529 2.125542 0.226638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389326 2.121144 0.000000 4 H 2.130079 2.437230 1.075989 0.000000 5 H 2.127355 3.056403 1.074222 1.801431 0.000000 6 C 1.389315 2.121097 2.412498 3.378486 2.705897 7 H 2.127335 3.056384 2.705804 3.756847 2.556555 8 H 2.130102 2.437235 3.378512 4.251406 3.756907 9 H 3.479735 4.042382 4.036636 5.000268 4.165265 10 C 2.676677 3.198649 3.146512 4.036495 3.447942 11 H 2.776464 2.920342 3.447546 4.164626 4.022590 12 C 2.879184 3.573312 2.676795 3.479842 2.776862 13 H 3.573275 4.422913 3.198917 4.042754 2.920939 14 C 2.676819 3.198986 2.019988 2.457113 2.391466 15 H 2.776906 2.921043 2.391485 2.545049 3.105638 16 H 3.479796 4.042768 2.457025 2.632217 2.544918 6 7 8 9 10 6 C 0.000000 7 H 1.074216 0.000000 8 H 1.075988 1.801444 0.000000 9 H 2.457074 2.545222 2.632010 0.000000 10 C 2.019977 2.391465 2.457072 1.075987 0.000000 11 H 2.391476 3.105668 2.545235 1.801448 1.074216 12 C 2.676643 2.776413 3.479707 2.130092 1.389310 13 H 3.198583 2.920246 4.042323 2.437219 2.121091 14 C 3.146505 3.447515 4.036641 3.378518 2.412515 15 H 3.447953 4.022577 4.165297 3.756923 2.705916 16 H 4.036427 4.164517 5.000222 4.251401 3.378497 11 12 13 14 15 11 H 0.000000 12 C 2.127340 0.000000 13 H 3.056389 1.075875 0.000000 14 C 2.705842 1.389325 2.121122 0.000000 15 H 2.556603 2.127345 3.056382 1.074215 0.000000 16 H 3.756896 2.130082 2.437196 1.075987 1.801455 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 1.412630 -0.000184 -0.277355 2 1 0 1.803638 -0.000384 -1.279661 3 6 0 0.976960 1.206188 0.256580 4 1 0 1.301227 2.125530 -0.198846 5 1 0 0.822458 1.278411 1.317177 6 6 0 0.976664 -1.206310 0.256865 7 1 0 0.821856 -1.278143 1.317437 8 1 0 1.300794 -2.125875 -0.198205 9 1 0 -1.301187 -2.125639 0.198245 10 6 0 -0.976895 -1.206149 -0.256861 11 1 0 -0.822112 -1.278041 -1.317434 12 6 0 -1.412615 0.000066 0.277347 13 1 0 -1.803572 -0.000043 1.279674 14 6 0 -0.976756 1.206366 -0.256592 15 1 0 -0.822268 1.278561 -1.317186 16 1 0 -1.300764 2.125762 0.198905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905098 4.0345572 2.4717610 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10057 -1.03224 -0.95530 -0.87204 Alpha occ. eigenvalues -- -0.76464 -0.74767 -0.65468 -0.63082 -0.60687 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50788 -0.50747 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33721 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20688 0.28005 0.28798 0.30967 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34115 0.37752 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41870 0.53011 0.53984 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87994 0.88836 0.89379 Alpha virt. eigenvalues -- 0.93598 0.97949 0.98265 1.06945 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12113 1.14714 1.20022 Alpha virt. eigenvalues -- 1.26127 1.28947 1.29567 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40638 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45959 1.48844 1.61259 1.62724 1.67693 Alpha virt. eigenvalues -- 1.77702 1.95872 2.00070 2.28256 2.30806 Alpha virt. eigenvalues -- 2.75399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303577 0.407689 0.438445 -0.044487 -0.049701 0.438446 2 H 0.407689 0.468909 -0.042428 -0.002382 0.002276 -0.042437 3 C 0.438445 -0.042428 5.373376 0.387649 0.397053 -0.112798 4 H -0.044487 -0.002382 0.387649 0.471757 -0.024079 0.003386 5 H -0.049701 0.002276 0.397053 -0.024079 0.474412 0.000550 6 C 0.438446 -0.042437 -0.112798 0.003386 0.000550 5.373431 7 H -0.049703 0.002277 0.000552 -0.000042 0.001854 0.397053 8 H -0.044481 -0.002381 0.003386 -0.000062 -0.000042 0.387650 9 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010553 10 C -0.055845 0.000217 -0.018442 0.000187 0.000461 0.093268 11 H -0.006390 0.000401 0.000462 -0.000011 -0.000005 -0.021052 12 C -0.052664 0.000011 -0.055829 0.001084 -0.006386 -0.055851 13 H 0.000011 0.000004 0.000219 -0.000016 0.000400 0.000217 14 C -0.055826 0.000219 0.093280 -0.010551 -0.021052 -0.018443 15 H -0.006385 0.000400 -0.021048 -0.000567 0.000963 0.000461 16 H 0.001084 -0.000016 -0.010554 -0.000291 -0.000567 0.000187 7 8 9 10 11 12 1 C -0.049703 -0.044481 0.001084 -0.055845 -0.006390 -0.052664 2 H 0.002277 -0.002381 -0.000016 0.000217 0.000401 0.000011 3 C 0.000552 0.003386 0.000187 -0.018442 0.000462 -0.055829 4 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001084 5 H 0.001854 -0.000042 -0.000011 0.000461 -0.000005 -0.006386 6 C 0.397053 0.387650 -0.010553 0.093268 -0.021052 -0.055851 7 H 0.474409 -0.024075 -0.000566 -0.021053 0.000964 -0.006392 8 H -0.024075 0.471733 -0.000291 -0.010553 -0.000566 0.001084 9 H -0.000566 -0.000291 0.471732 0.387650 -0.024074 -0.044483 10 C -0.021053 -0.010553 0.387650 5.373423 0.397052 0.438445 11 H 0.000964 -0.000566 -0.024074 0.397052 0.474405 -0.049702 12 C -0.006392 0.001084 -0.044483 0.438445 -0.049702 5.303584 13 H 0.000401 -0.000016 -0.002381 -0.042439 0.002277 0.407689 14 C 0.000462 0.000187 0.003386 -0.112792 0.000552 0.438444 15 H -0.000005 -0.000011 -0.000042 0.000551 0.001854 -0.049702 16 H -0.000011 0.000000 -0.000062 0.003386 -0.000042 -0.044488 13 14 15 16 1 C 0.000011 -0.055826 -0.006385 0.001084 2 H 0.000004 0.000219 0.000400 -0.000016 3 C 0.000219 0.093280 -0.021048 -0.010554 4 H -0.000016 -0.010551 -0.000567 -0.000291 5 H 0.000400 -0.021052 0.000963 -0.000567 6 C 0.000217 -0.018443 0.000461 0.000187 7 H 0.000401 0.000462 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002381 0.003386 -0.000042 -0.000062 10 C -0.042439 -0.112792 0.000551 0.003386 11 H 0.002277 0.000552 0.001854 -0.000042 12 C 0.407689 0.438444 -0.049702 -0.044488 13 H 0.468915 -0.042432 0.002276 -0.002382 14 C -0.042432 5.373377 0.397053 0.387649 15 H 0.002276 0.397053 0.474402 -0.024075 16 H -0.002382 0.387649 -0.024075 0.471750 Mulliken atomic charges: 1 1 C -0.224853 2 H 0.207258 3 C -0.433509 4 H 0.218426 5 H 0.223872 6 C -0.433515 7 H 0.223875 8 H 0.218440 9 H 0.218442 10 C -0.433516 11 H 0.223875 12 C -0.224845 13 H 0.207256 14 C -0.433514 15 H 0.223875 16 H 0.218433 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017595 3 C 0.008790 6 C 0.008800 10 C 0.008801 12 C -0.017590 14 C 0.008794 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3820 YY= -35.6406 ZZ= -36.8784 XY= 0.0009 XZ= -2.0276 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4150 YY= 3.3264 ZZ= 2.0886 XY= 0.0009 XZ= -2.0276 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0020 ZZZ= -0.0001 XYY= 0.0001 XXY= -0.0011 XXZ= -0.0003 XZZ= -0.0001 YZZ= 0.0011 YYZ= 0.0003 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6229 YYYY= -308.2543 ZZZZ= -86.4846 XXXY= 0.0065 XXXZ= -13.2242 YYYX= 0.0024 YYYZ= 0.0018 ZZZX= -2.6626 ZZZY= 0.0004 XXYY= -111.4655 XXZZ= -73.4709 YYZZ= -68.8283 XXYZ= 0.0006 YYXZ= -4.0318 ZZXY= 0.0001 N-N= 2.317661629513D+02 E-N=-1.001872688630D+03 KE= 2.312270358239D+02 1|1|UNPC-CHWS-LAP03|FTS|RHF|3-21G|C6H10|MR308|11-Feb-2011|0||# opt=(ts ,modredundant,noeigen) freq hf/3-21g geom=connectivity||chair_ts_guess _opt_frozen2_mr308||0,1|C,1.4064077407,0.0000215143,-0.3074745247|H,1. 7759211102,-0.0001154282,-1.3179028036|C,0.9820518554,1.2063241138,0.2 35649725|H,1.2963749449,2.1257181727,-0.2265922031|H,0.8502242763,1.27 85208932,1.2993046775|C,0.9821398167,-1.2061735731,0.2359275984|H,0.85 00285728,-1.2780336151,1.2995636785|H,1.296620328,-2.1256874263,-0.225 9657746|H,-1.2963004585,-2.1258588834,0.2259636361|C,-0.9819455211,-1. 2063174087,-0.2359593302|H,-0.8498369168,-1.2781834134,-1.2995960302|C ,-1.406345642,-0.0001720595,0.3074388093|H,-1.7758070864,-0.0003443648 ,1.3178870892|C,-0.9821782692,1.2061973313,-0.2356801138|H,-0.85038752 07,1.278419245,-1.299331409|H,-1.2965286002,2.1255418621,0.2266379651| |Version=IA32W-G09RevB.01|State=1-A|HF=-231.619322|RMSD=1.862e-009|RMS F=5.112e-005|Dipole=0.0000098,-0.0000942,0.0000076|Quadrupole=-4.08775 55,2.4730903,1.6146652,-0.0003337,-1.3870089,0.0000109|PG=C01 [X(C6H10 )]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 17:03:41 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; -------------------------------- chair_ts_guess_opt_frozen2_mr308 -------------------------------- Redundant internal coordinates taken from checkpoint file: Z:\Module 3\Chair_TS_Guess_opt_frozen2_mr308.chk Charge = 0 Multiplicity = 1 C,0,1.4064077407,0.0000215143,-0.3074745247 H,0,1.7759211102,-0.0001154282,-1.3179028036 C,0,0.9820518554,1.2063241138,0.235649725 H,0,1.2963749449,2.1257181727,-0.2265922031 H,0,0.8502242763,1.2785208932,1.2993046775 C,0,0.9821398167,-1.2061735731,0.2359275984 H,0,0.8500285728,-1.2780336151,1.2995636785 H,0,1.296620328,-2.1256874263,-0.2259657746 H,0,-1.2963004585,-2.1258588834,0.2259636361 C,0,-0.9819455211,-1.2063174087,-0.2359593302 H,0,-0.8498369168,-1.2781834134,-1.2995960302 C,0,-1.406345642,-0.0001720595,0.3074388093 H,0,-1.7758070864,-0.0003443648,1.3178870892 C,0,-0.9821782692,1.2061973313,-0.2356801138 H,0,-0.8503875207,1.278419245,-1.299331409 H,0,-1.2965286002,2.1255418621,0.2266379651 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(1,10) 2.6767 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.7765 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.6768 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.7769 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(3,12) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.02 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.3915 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.457 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.7769 calculate D2E/DX2 analytically ! ! R16 R(5,14) 2.3915 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) 2.4571 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.02 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.3915 calculate D2E/DX2 analytically ! ! R22 R(6,12) 2.6766 calculate D2E/DX2 analytically ! ! R23 R(7,10) 2.3915 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.7764 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.4571 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1747 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1714 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.3594 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 86.758 calculate D2E/DX2 analytically ! ! A5 A(2,1,14) 109.3731 calculate D2E/DX2 analytically ! ! A6 A(2,1,15) 86.7743 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 120.507 calculate D2E/DX2 analytically ! ! A8 A(3,1,10) 96.2191 calculate D2E/DX2 analytically ! ! A9 A(3,1,11) 106.9301 calculate D2E/DX2 analytically ! ! A10 A(6,1,14) 96.2128 calculate D2E/DX2 analytically ! ! A11 A(6,1,15) 106.9304 calculate D2E/DX2 analytically ! ! A12 A(10,1,14) 53.5699 calculate D2E/DX2 analytically ! ! A13 A(10,1,15) 59.4603 calculate D2E/DX2 analytically ! ! A14 A(11,1,14) 59.4625 calculate D2E/DX2 analytically ! ! A15 A(11,1,15) 54.8219 calculate D2E/DX2 analytically ! ! A16 A(1,3,4) 118.995 calculate D2E/DX2 analytically ! ! A17 A(1,3,5) 118.8762 calculate D2E/DX2 analytically ! ! A18 A(1,3,12) 83.7809 calculate D2E/DX2 analytically ! ! A19 A(1,3,16) 127.3482 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 113.8155 calculate D2E/DX2 analytically ! ! A21 A(4,3,12) 131.0943 calculate D2E/DX2 analytically ! ! A22 A(4,3,15) 85.5459 calculate D2E/DX2 analytically ! ! A23 A(4,3,16) 87.1147 calculate D2E/DX2 analytically ! ! A24 A(5,3,15) 122.6483 calculate D2E/DX2 analytically ! ! A25 A(5,3,16) 82.2229 calculate D2E/DX2 analytically ! ! A26 A(12,3,15) 49.2409 calculate D2E/DX2 analytically ! ! A27 A(12,3,16) 48.7964 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 43.5961 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 118.8758 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 118.9983 calculate D2E/DX2 analytically ! ! A31 A(1,6,9) 127.341 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 83.787 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 113.8174 calculate D2E/DX2 analytically ! ! A34 A(7,6,9) 82.2375 calculate D2E/DX2 analytically ! ! A35 A(7,6,11) 122.6519 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 87.1003 calculate D2E/DX2 analytically ! ! A37 A(8,6,11) 85.5569 calculate D2E/DX2 analytically ! ! A38 A(8,6,12) 131.0956 calculate D2E/DX2 analytically ! ! A39 A(9,6,11) 43.5955 calculate D2E/DX2 analytically ! ! A40 A(9,6,12) 48.7982 calculate D2E/DX2 analytically ! ! A41 A(11,6,12) 49.2429 calculate D2E/DX2 analytically ! ! A42 A(1,10,7) 49.2424 calculate D2E/DX2 analytically ! ! A43 A(1,10,8) 48.798 calculate D2E/DX2 analytically ! ! A44 A(1,10,9) 131.0952 calculate D2E/DX2 analytically ! ! A45 A(1,10,12) 83.7857 calculate D2E/DX2 analytically ! ! A46 A(7,10,8) 43.5955 calculate D2E/DX2 analytically ! ! A47 A(7,10,9) 85.5567 calculate D2E/DX2 analytically ! ! A48 A(7,10,11) 122.6527 calculate D2E/DX2 analytically ! ! A49 A(8,10,9) 87.1004 calculate D2E/DX2 analytically ! ! A50 A(8,10,11) 82.2384 calculate D2E/DX2 analytically ! ! A51 A(8,10,12) 127.3393 calculate D2E/DX2 analytically ! ! A52 A(9,10,11) 113.8178 calculate D2E/DX2 analytically ! ! A53 A(9,10,12) 118.9977 calculate D2E/DX2 analytically ! ! A54 A(11,10,12) 118.8766 calculate D2E/DX2 analytically ! ! A55 A(3,12,6) 53.5701 calculate D2E/DX2 analytically ! ! A56 A(3,12,7) 59.4625 calculate D2E/DX2 analytically ! ! A57 A(3,12,10) 96.2143 calculate D2E/DX2 analytically ! ! A58 A(3,12,13) 109.37 calculate D2E/DX2 analytically ! ! A59 A(5,12,6) 59.4608 calculate D2E/DX2 analytically ! ! A60 A(5,12,7) 54.8218 calculate D2E/DX2 analytically ! ! A61 A(5,12,10) 106.9322 calculate D2E/DX2 analytically ! ! A62 A(5,12,13) 86.7707 calculate D2E/DX2 analytically ! ! A63 A(6,12,13) 109.3571 calculate D2E/DX2 analytically ! ! A64 A(6,12,14) 96.2203 calculate D2E/DX2 analytically ! ! A65 A(7,12,13) 86.7553 calculate D2E/DX2 analytically ! ! A66 A(7,12,14) 106.931 calculate D2E/DX2 analytically ! ! A67 A(10,12,13) 118.171 calculate D2E/DX2 analytically ! ! A68 A(10,12,14) 120.5089 calculate D2E/DX2 analytically ! ! A69 A(13,12,14) 118.1728 calculate D2E/DX2 analytically ! ! A70 A(1,14,4) 48.7954 calculate D2E/DX2 analytically ! ! A71 A(1,14,5) 49.241 calculate D2E/DX2 analytically ! ! A72 A(1,14,12) 83.7799 calculate D2E/DX2 analytically ! ! A73 A(1,14,16) 131.0881 calculate D2E/DX2 analytically ! ! A74 A(4,14,5) 43.5947 calculate D2E/DX2 analytically ! ! A75 A(4,14,12) 127.3455 calculate D2E/DX2 analytically ! ! A76 A(4,14,15) 82.2259 calculate D2E/DX2 analytically ! ! A77 A(4,14,16) 87.1101 calculate D2E/DX2 analytically ! ! A78 A(5,14,15) 122.6502 calculate D2E/DX2 analytically ! ! A79 A(5,14,16) 85.5394 calculate D2E/DX2 analytically ! ! A80 A(12,14,15) 118.8759 calculate D2E/DX2 analytically ! ! A81 A(12,14,16) 118.9955 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 113.8185 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.1745 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5659 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) 115.8964 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,16) 92.345 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -177.764 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 35.8445 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,12) -43.6931 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,16) -67.2445 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,4) -134.0645 calculate D2E/DX2 analytically ! ! D10 D(10,1,3,5) 79.544 calculate D2E/DX2 analytically ! ! D11 D(10,1,3,12) 0.0064 calculate D2E/DX2 analytically ! ! D12 D(10,1,3,16) -23.545 calculate D2E/DX2 analytically ! ! D13 D(11,1,3,4) -113.6823 calculate D2E/DX2 analytically ! ! D14 D(11,1,3,5) 99.9262 calculate D2E/DX2 analytically ! ! D15 D(11,1,3,12) 20.3885 calculate D2E/DX2 analytically ! ! D16 D(11,1,3,16) -3.1628 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,7) 164.5839 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,8) 18.1832 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,9) -92.3114 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,12) -115.8946 calculate D2E/DX2 analytically ! ! D21 D(3,1,6,7) -35.8259 calculate D2E/DX2 analytically ! ! D22 D(3,1,6,8) 177.7734 calculate D2E/DX2 analytically ! ! D23 D(3,1,6,9) 67.2788 calculate D2E/DX2 analytically ! ! D24 D(3,1,6,12) 43.6956 calculate D2E/DX2 analytically ! ! D25 D(14,1,6,7) -79.515 calculate D2E/DX2 analytically ! ! D26 D(14,1,6,8) 134.0842 calculate D2E/DX2 analytically ! ! D27 D(14,1,6,9) 23.5896 calculate D2E/DX2 analytically ! ! D28 D(14,1,6,12) 0.0064 calculate D2E/DX2 analytically ! ! D29 D(15,1,6,7) -99.8898 calculate D2E/DX2 analytically ! ! D30 D(15,1,6,8) 113.7094 calculate D2E/DX2 analytically ! ! D31 D(15,1,6,9) 3.2148 calculate D2E/DX2 analytically ! ! D32 D(15,1,6,12) -20.3684 calculate D2E/DX2 analytically ! ! D33 D(2,1,10,7) 141.1216 calculate D2E/DX2 analytically ! ! D34 D(2,1,10,8) 82.1974 calculate D2E/DX2 analytically ! ! D35 D(2,1,10,9) 113.6769 calculate D2E/DX2 analytically ! ! D36 D(2,1,10,12) -122.8124 calculate D2E/DX2 analytically ! ! D37 D(3,1,10,7) -96.0783 calculate D2E/DX2 analytically ! ! D38 D(3,1,10,8) -155.0026 calculate D2E/DX2 analytically ! ! D39 D(3,1,10,9) -123.523 calculate D2E/DX2 analytically ! ! D40 D(3,1,10,12) -0.0123 calculate D2E/DX2 analytically ! ! D41 D(14,1,10,7) -118.6446 calculate D2E/DX2 analytically ! ! D42 D(14,1,10,8) -177.5688 calculate D2E/DX2 analytically ! ! D43 D(14,1,10,9) -146.0893 calculate D2E/DX2 analytically ! ! D44 D(14,1,10,12) -22.5786 calculate D2E/DX2 analytically ! ! D45 D(15,1,10,7) -144.9324 calculate D2E/DX2 analytically ! ! D46 D(15,1,10,8) 156.1434 calculate D2E/DX2 analytically ! ! D47 D(15,1,10,9) -172.3771 calculate D2E/DX2 analytically ! ! D48 D(15,1,10,12) -48.8663 calculate D2E/DX2 analytically ! ! D49 D(2,1,14,4) -82.1895 calculate D2E/DX2 analytically ! ! D50 D(2,1,14,5) -141.1146 calculate D2E/DX2 analytically ! ! D51 D(2,1,14,12) 122.7857 calculate D2E/DX2 analytically ! ! D52 D(2,1,14,16) -113.7154 calculate D2E/DX2 analytically ! ! D53 D(6,1,14,4) 155.0123 calculate D2E/DX2 analytically ! ! D54 D(6,1,14,5) 96.0872 calculate D2E/DX2 analytically ! ! D55 D(6,1,14,12) -0.0124 calculate D2E/DX2 analytically ! ! D56 D(6,1,14,16) 123.4865 calculate D2E/DX2 analytically ! ! D57 D(10,1,14,4) 177.6033 calculate D2E/DX2 analytically ! ! D58 D(10,1,14,5) 118.6782 calculate D2E/DX2 analytically ! ! D59 D(10,1,14,12) 22.5786 calculate D2E/DX2 analytically ! ! D60 D(10,1,14,16) 146.0775 calculate D2E/DX2 analytically ! ! D61 D(11,1,14,4) -156.1061 calculate D2E/DX2 analytically ! ! D62 D(11,1,14,5) 144.9688 calculate D2E/DX2 analytically ! ! D63 D(11,1,14,12) 48.8691 calculate D2E/DX2 analytically ! ! D64 D(11,1,14,16) 172.368 calculate D2E/DX2 analytically ! ! D65 D(1,3,12,6) 22.5787 calculate D2E/DX2 analytically ! ! D66 D(1,3,12,7) 48.8698 calculate D2E/DX2 analytically ! ! D67 D(1,3,12,10) -0.0123 calculate D2E/DX2 analytically ! ! D68 D(1,3,12,13) 122.7852 calculate D2E/DX2 analytically ! ! D69 D(4,3,12,6) 146.0805 calculate D2E/DX2 analytically ! ! D70 D(4,3,12,7) 172.3716 calculate D2E/DX2 analytically ! ! D71 D(4,3,12,10) 123.4895 calculate D2E/DX2 analytically ! ! D72 D(4,3,12,13) -113.7131 calculate D2E/DX2 analytically ! ! D73 D(15,3,12,6) 118.6793 calculate D2E/DX2 analytically ! ! D74 D(15,3,12,7) 144.9703 calculate D2E/DX2 analytically ! ! D75 D(15,3,12,10) 96.0882 calculate D2E/DX2 analytically ! ! D76 D(15,3,12,13) -141.1143 calculate D2E/DX2 analytically ! ! D77 D(16,3,12,6) 177.6058 calculate D2E/DX2 analytically ! ! D78 D(16,3,12,7) -156.1031 calculate D2E/DX2 analytically ! ! D79 D(16,3,12,10) 155.0148 calculate D2E/DX2 analytically ! ! D80 D(16,3,12,13) -82.1878 calculate D2E/DX2 analytically ! ! D81 D(14,3,15,1) -116.2504 calculate D2E/DX2 analytically ! ! D82 D(3,5,12,14) -51.7544 calculate D2E/DX2 analytically ! ! D83 D(10,6,11,1) 116.279 calculate D2E/DX2 analytically ! ! D84 D(1,6,12,3) -22.5786 calculate D2E/DX2 analytically ! ! D85 D(1,6,12,5) -48.8668 calculate D2E/DX2 analytically ! ! D86 D(1,6,12,13) -122.8101 calculate D2E/DX2 analytically ! ! D87 D(1,6,12,14) -0.0124 calculate D2E/DX2 analytically ! ! D88 D(8,6,12,3) -146.0916 calculate D2E/DX2 analytically ! ! D89 D(8,6,12,5) -172.3797 calculate D2E/DX2 analytically ! ! D90 D(8,6,12,13) 113.6769 calculate D2E/DX2 analytically ! ! D91 D(8,6,12,14) -123.5253 calculate D2E/DX2 analytically ! ! D92 D(9,6,12,3) -177.5699 calculate D2E/DX2 analytically ! ! D93 D(9,6,12,5) 156.142 calculate D2E/DX2 analytically ! ! D94 D(9,6,12,13) 82.1986 calculate D2E/DX2 analytically ! ! D95 D(9,6,12,14) -155.0037 calculate D2E/DX2 analytically ! ! D96 D(11,6,12,3) -118.646 calculate D2E/DX2 analytically ! ! D97 D(11,6,12,5) -144.9342 calculate D2E/DX2 analytically ! ! D98 D(11,6,12,13) 141.1225 calculate D2E/DX2 analytically ! ! D99 D(11,6,12,14) -96.0798 calculate D2E/DX2 analytically ! ! D100 D(6,7,10,12) -116.2788 calculate D2E/DX2 analytically ! ! D101 D(1,10,12,3) 0.0064 calculate D2E/DX2 analytically ! ! D102 D(1,10,12,5) -20.369 calculate D2E/DX2 analytically ! ! D103 D(1,10,12,13) -115.8918 calculate D2E/DX2 analytically ! ! D104 D(1,10,12,14) 43.6969 calculate D2E/DX2 analytically ! ! D105 D(8,10,12,3) 23.5899 calculate D2E/DX2 analytically ! ! D106 D(8,10,12,5) 3.2145 calculate D2E/DX2 analytically ! ! D107 D(8,10,12,13) -92.3083 calculate D2E/DX2 analytically ! ! D108 D(8,10,12,14) 67.2804 calculate D2E/DX2 analytically ! ! D109 D(9,10,12,3) 134.0826 calculate D2E/DX2 analytically ! ! D110 D(9,10,12,5) 113.7072 calculate D2E/DX2 analytically ! ! D111 D(9,10,12,13) 18.1844 calculate D2E/DX2 analytically ! ! D112 D(9,10,12,14) 177.7731 calculate D2E/DX2 analytically ! ! D113 D(11,10,12,3) -79.5155 calculate D2E/DX2 analytically ! ! D114 D(11,10,12,5) -99.8908 calculate D2E/DX2 analytically ! ! D115 D(11,10,12,13) 164.5863 calculate D2E/DX2 analytically ! ! D116 D(11,10,12,14) -35.825 calculate D2E/DX2 analytically ! ! D117 D(6,12,14,1) 0.0064 calculate D2E/DX2 analytically ! ! D118 D(6,12,14,4) -23.5458 calculate D2E/DX2 analytically ! ! D119 D(6,12,14,15) 79.5452 calculate D2E/DX2 analytically ! ! D120 D(6,12,14,16) -134.0565 calculate D2E/DX2 analytically ! ! D121 D(7,12,14,1) 20.3893 calculate D2E/DX2 analytically ! ! D122 D(7,12,14,4) -3.163 calculate D2E/DX2 analytically ! ! D123 D(7,12,14,15) 99.928 calculate D2E/DX2 analytically ! ! D124 D(7,12,14,16) -113.6737 calculate D2E/DX2 analytically ! ! D125 D(10,12,14,1) -43.6946 calculate D2E/DX2 analytically ! ! D126 D(10,12,14,4) -67.2469 calculate D2E/DX2 analytically ! ! D127 D(10,12,14,15) 35.8442 calculate D2E/DX2 analytically ! ! D128 D(10,12,14,16) -177.7575 calculate D2E/DX2 analytically ! ! D129 D(13,12,14,1) 115.8938 calculate D2E/DX2 analytically ! ! D130 D(13,12,14,4) 92.3415 calculate D2E/DX2 analytically ! ! D131 D(13,12,14,15) -164.5675 calculate D2E/DX2 analytically ! ! D132 D(13,12,14,16) -18.1692 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 1.406408 0.000022 -0.307475 2 1 0 1.775921 -0.000115 -1.317903 3 6 0 0.982052 1.206324 0.235650 4 1 0 1.296375 2.125718 -0.226592 5 1 0 0.850224 1.278521 1.299305 6 6 0 0.982140 -1.206174 0.235928 7 1 0 0.850029 -1.278034 1.299564 8 1 0 1.296620 -2.125687 -0.225966 9 1 0 -1.296300 -2.125859 0.225964 10 6 0 -0.981946 -1.206317 -0.235959 11 1 0 -0.849837 -1.278183 -1.299596 12 6 0 -1.406346 -0.000172 0.307439 13 1 0 -1.775807 -0.000344 1.317887 14 6 0 -0.982178 1.206197 -0.235680 15 1 0 -0.850388 1.278419 -1.299331 16 1 0 -1.296529 2.125542 0.226638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389326 2.121144 0.000000 4 H 2.130079 2.437230 1.075989 0.000000 5 H 2.127355 3.056403 1.074222 1.801431 0.000000 6 C 1.389315 2.121097 2.412498 3.378486 2.705897 7 H 2.127335 3.056384 2.705804 3.756847 2.556555 8 H 2.130102 2.437235 3.378512 4.251406 3.756907 9 H 3.479735 4.042382 4.036636 5.000268 4.165265 10 C 2.676677 3.198649 3.146512 4.036495 3.447942 11 H 2.776464 2.920342 3.447546 4.164626 4.022590 12 C 2.879184 3.573312 2.676795 3.479842 2.776862 13 H 3.573275 4.422913 3.198917 4.042754 2.920939 14 C 2.676819 3.198986 2.019988 2.457113 2.391466 15 H 2.776906 2.921043 2.391485 2.545049 3.105638 16 H 3.479796 4.042768 2.457025 2.632217 2.544918 6 7 8 9 10 6 C 0.000000 7 H 1.074216 0.000000 8 H 1.075988 1.801444 0.000000 9 H 2.457074 2.545222 2.632010 0.000000 10 C 2.019977 2.391465 2.457072 1.075987 0.000000 11 H 2.391476 3.105668 2.545235 1.801448 1.074216 12 C 2.676643 2.776413 3.479707 2.130092 1.389310 13 H 3.198583 2.920246 4.042323 2.437219 2.121091 14 C 3.146505 3.447515 4.036641 3.378518 2.412515 15 H 3.447953 4.022577 4.165297 3.756923 2.705916 16 H 4.036427 4.164517 5.000222 4.251401 3.378497 11 12 13 14 15 11 H 0.000000 12 C 2.127340 0.000000 13 H 3.056389 1.075875 0.000000 14 C 2.705842 1.389325 2.121122 0.000000 15 H 2.556603 2.127345 3.056382 1.074215 0.000000 16 H 3.756896 2.130082 2.437196 1.075987 1.801455 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 1.412630 -0.000184 -0.277355 2 1 0 1.803638 -0.000384 -1.279661 3 6 0 0.976960 1.206188 0.256580 4 1 0 1.301227 2.125530 -0.198846 5 1 0 0.822458 1.278411 1.317177 6 6 0 0.976664 -1.206310 0.256865 7 1 0 0.821856 -1.278143 1.317437 8 1 0 1.300794 -2.125875 -0.198205 9 1 0 -1.301187 -2.125639 0.198245 10 6 0 -0.976895 -1.206149 -0.256861 11 1 0 -0.822112 -1.278041 -1.317434 12 6 0 -1.412615 0.000066 0.277347 13 1 0 -1.803572 -0.000043 1.279674 14 6 0 -0.976756 1.206366 -0.256592 15 1 0 -0.822268 1.278561 -1.317186 16 1 0 -1.300764 2.125762 0.198905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905098 4.0345572 2.4717610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7661629513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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: Z:\Module 3\Chair_TS_Guess_opt_frozen2_mr308.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=4687201. SCF Done: E(RHF) = -231.619322049 A.U. after 1 cycles Convg = 0.3746D-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=4652204. 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 3.26D-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= 4.03D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.90D-12 6.81D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-13 1.24D-07. 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=4652396. 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 1.05D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 300 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10057 -1.03224 -0.95530 -0.87204 Alpha occ. eigenvalues -- -0.76464 -0.74767 -0.65468 -0.63082 -0.60687 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50788 -0.50747 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33721 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20688 0.28005 0.28798 0.30967 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34115 0.37752 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41870 0.53011 0.53984 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87994 0.88836 0.89379 Alpha virt. eigenvalues -- 0.93598 0.97949 0.98265 1.06945 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12113 1.14714 1.20022 Alpha virt. eigenvalues -- 1.26127 1.28947 1.29567 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40638 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45959 1.48844 1.61259 1.62724 1.67693 Alpha virt. eigenvalues -- 1.77702 1.95872 2.00070 2.28256 2.30806 Alpha virt. eigenvalues -- 2.75399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303577 0.407689 0.438445 -0.044487 -0.049701 0.438446 2 H 0.407689 0.468909 -0.042428 -0.002382 0.002276 -0.042437 3 C 0.438445 -0.042428 5.373376 0.387649 0.397053 -0.112798 4 H -0.044487 -0.002382 0.387649 0.471757 -0.024079 0.003386 5 H -0.049701 0.002276 0.397053 -0.024079 0.474412 0.000550 6 C 0.438446 -0.042437 -0.112798 0.003386 0.000550 5.373431 7 H -0.049703 0.002277 0.000552 -0.000042 0.001854 0.397053 8 H -0.044481 -0.002381 0.003386 -0.000062 -0.000042 0.387650 9 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010553 10 C -0.055845 0.000217 -0.018442 0.000187 0.000461 0.093268 11 H -0.006390 0.000401 0.000462 -0.000011 -0.000005 -0.021052 12 C -0.052664 0.000011 -0.055829 0.001084 -0.006386 -0.055851 13 H 0.000011 0.000004 0.000219 -0.000016 0.000400 0.000217 14 C -0.055826 0.000219 0.093280 -0.010551 -0.021052 -0.018443 15 H -0.006385 0.000400 -0.021048 -0.000567 0.000963 0.000461 16 H 0.001084 -0.000016 -0.010554 -0.000291 -0.000567 0.000187 7 8 9 10 11 12 1 C -0.049703 -0.044481 0.001084 -0.055845 -0.006390 -0.052664 2 H 0.002277 -0.002381 -0.000016 0.000217 0.000401 0.000011 3 C 0.000552 0.003386 0.000187 -0.018442 0.000462 -0.055829 4 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001084 5 H 0.001854 -0.000042 -0.000011 0.000461 -0.000005 -0.006386 6 C 0.397053 0.387650 -0.010553 0.093268 -0.021052 -0.055851 7 H 0.474409 -0.024075 -0.000566 -0.021053 0.000964 -0.006392 8 H -0.024075 0.471733 -0.000291 -0.010553 -0.000566 0.001084 9 H -0.000566 -0.000291 0.471732 0.387650 -0.024074 -0.044483 10 C -0.021053 -0.010553 0.387650 5.373423 0.397052 0.438445 11 H 0.000964 -0.000566 -0.024074 0.397052 0.474405 -0.049702 12 C -0.006392 0.001084 -0.044483 0.438445 -0.049702 5.303584 13 H 0.000401 -0.000016 -0.002381 -0.042439 0.002277 0.407689 14 C 0.000462 0.000187 0.003386 -0.112792 0.000552 0.438444 15 H -0.000005 -0.000011 -0.000042 0.000551 0.001854 -0.049702 16 H -0.000011 0.000000 -0.000062 0.003386 -0.000042 -0.044488 13 14 15 16 1 C 0.000011 -0.055826 -0.006385 0.001084 2 H 0.000004 0.000219 0.000400 -0.000016 3 C 0.000219 0.093280 -0.021048 -0.010554 4 H -0.000016 -0.010551 -0.000567 -0.000291 5 H 0.000400 -0.021052 0.000963 -0.000567 6 C 0.000217 -0.018443 0.000461 0.000187 7 H 0.000401 0.000462 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002381 0.003386 -0.000042 -0.000062 10 C -0.042439 -0.112792 0.000551 0.003386 11 H 0.002277 0.000552 0.001854 -0.000042 12 C 0.407689 0.438444 -0.049702 -0.044488 13 H 0.468915 -0.042432 0.002276 -0.002382 14 C -0.042432 5.373377 0.397053 0.387649 15 H 0.002276 0.397053 0.474402 -0.024075 16 H -0.002382 0.387649 -0.024075 0.471750 Mulliken atomic charges: 1 1 C -0.224853 2 H 0.207258 3 C -0.433509 4 H 0.218426 5 H 0.223872 6 C -0.433515 7 H 0.223875 8 H 0.218440 9 H 0.218442 10 C -0.433516 11 H 0.223875 12 C -0.224845 13 H 0.207256 14 C -0.433514 15 H 0.223875 16 H 0.218433 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017595 3 C 0.008790 6 C 0.008800 10 C 0.008801 12 C -0.017590 14 C 0.008794 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212589 2 H 0.027448 3 C 0.084238 4 H 0.018054 5 H -0.009721 6 C 0.084209 7 H -0.009719 8 H 0.018079 9 H 0.018079 10 C 0.084221 11 H -0.009717 12 C -0.212587 13 H 0.027445 14 C 0.084210 15 H -0.009712 16 H 0.018063 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185141 2 H 0.000000 3 C 0.092571 4 H 0.000000 5 H 0.000000 6 C 0.092569 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092583 11 H 0.000000 12 C -0.185142 13 H 0.000000 14 C 0.092561 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3820 YY= -35.6406 ZZ= -36.8784 XY= 0.0009 XZ= -2.0276 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4150 YY= 3.3264 ZZ= 2.0886 XY= 0.0009 XZ= -2.0276 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0020 ZZZ= -0.0001 XYY= 0.0001 XXY= -0.0011 XXZ= -0.0003 XZZ= -0.0001 YZZ= 0.0011 YYZ= 0.0003 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6229 YYYY= -308.2543 ZZZZ= -86.4846 XXXY= 0.0065 XXXZ= -13.2242 YYYX= 0.0024 YYYZ= 0.0018 ZZZX= -2.6626 ZZZY= 0.0004 XXYY= -111.4655 XXZZ= -73.4709 YYZZ= -68.8283 XXYZ= 0.0006 YYXZ= -4.0318 ZZXY= 0.0001 N-N= 2.317661629513D+02 E-N=-1.001872688670D+03 KE= 2.312270358399D+02 Exact polarizability: 64.172 0.001 70.931 -5.818 0.001 49.757 Approx polarizability: 63.902 0.001 69.180 -7.411 0.001 45.872 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 --- -818.0950 -5.2172 -4.2289 -0.0003 0.0001 0.0005 Low frequencies --- 4.2887 209.4919 396.1380 ****** 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 -- -818.0950 209.4919 396.1380 Red. masses -- 9.8821 2.2185 6.7574 Frc consts -- 3.8968 0.0574 0.6248 IR Inten -- 5.9202 1.5683 0.0000 Raman Activ -- 0.0000 0.0000 16.8074 Depolar (P) -- 0.6331 0.3510 0.3854 Depolar (U) -- 0.7754 0.5196 0.5564 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 0.16 -0.02 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 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 10 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 11 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 -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 -- 419.2578 421.9388 496.9430 Red. masses -- 4.3766 1.9984 1.8037 Frc consts -- 0.4533 0.2096 0.2624 IR Inten -- 0.0001 6.3585 0.0000 Raman Activ -- 17.1913 0.0003 3.8612 Depolar (P) -- 0.7500 0.7490 0.5426 Depolar (U) -- 0.8571 0.8565 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 -0.25 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 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 10 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.26 -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 -- 528.1287 575.0021 876.0861 Red. masses -- 1.5772 2.6392 1.6034 Frc consts -- 0.2592 0.5141 0.7251 IR Inten -- 1.2864 0.0000 172.3125 Raman Activ -- 0.0000 36.2596 0.0017 Depolar (P) -- 0.7312 0.7496 0.7204 Depolar (U) -- 0.8447 0.8569 0.8375 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 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.34 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.37 -0.03 -0.12 9 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 10 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 11 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.32 0.00 -0.17 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6863 905.2612 909.7168 Red. masses -- 1.3912 1.1817 1.1449 Frc consts -- 0.6300 0.5706 0.5583 IR Inten -- 0.0306 30.2759 0.0001 Raman Activ -- 9.7652 0.0000 0.7446 Depolar (P) -- 0.7212 0.6830 0.7500 Depolar (U) -- 0.8380 0.8117 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 -0.41 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 -0.30 -0.02 -0.15 -0.42 0.02 -0.17 0.21 0.11 0.25 5 1 0.13 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.13 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 -0.30 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 9 1 0.31 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 10 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 11 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 16 1 0.31 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.2436 1086.9862 1097.1617 Red. masses -- 1.2976 1.9489 1.2745 Frc consts -- 0.7942 1.3567 0.9039 IR Inten -- 3.4389 0.0000 38.3608 Raman Activ -- 0.0000 36.6841 0.0000 Depolar (P) -- 0.2788 0.1280 0.1571 Depolar (U) -- 0.4360 0.2269 0.2716 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 -0.25 -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 0.11 -0.14 0.20 9 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 10 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 11 1 0.24 0.29 0.10 0.03 -0.09 0.01 -0.24 -0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.24 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 -- 1107.5346 1135.3525 1137.5452 Red. masses -- 1.0523 1.7012 1.0262 Frc consts -- 0.7605 1.2920 0.7824 IR Inten -- 0.0001 4.3676 2.7752 Raman Activ -- 3.5611 0.0000 0.0000 Depolar (P) -- 0.7500 0.6503 0.2881 Depolar (U) -- 0.8571 0.7881 0.4474 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 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.05 10 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 11 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 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 -- 1165.0210 1222.1846 1247.5482 Red. masses -- 1.2571 1.1707 1.2330 Frc consts -- 1.0053 1.0303 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0161 12.6307 7.7082 Depolar (P) -- 0.6668 0.0871 0.7500 Depolar (U) -- 0.8001 0.1602 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 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 10 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 11 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 15 1 -0.16 -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 -- 1267.3190 1367.9237 1391.4249 Red. masses -- 1.3419 1.4598 1.8715 Frc consts -- 1.2698 1.6094 2.1348 IR Inten -- 6.2319 2.9537 0.0000 Raman Activ -- 0.0000 0.0000 23.9089 Depolar (P) -- 0.1876 0.6811 0.2114 Depolar (U) -- 0.3159 0.8103 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 0.02 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 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 10 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 11 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 12 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.40 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 -- 1411.9726 1414.3199 1575.2539 Red. masses -- 1.3659 1.9616 1.4002 Frc consts -- 1.6045 2.3119 2.0471 IR Inten -- 0.0000 1.1673 4.8949 Raman Activ -- 26.1146 0.0003 0.0000 Depolar (P) -- 0.7500 0.7499 0.7480 Depolar (U) -- 0.8571 0.8571 0.8558 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 -0.05 -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 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 10 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 11 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9691 1677.6799 1679.4069 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3747 2.0323 IR Inten -- 0.0000 0.2009 11.5311 Raman Activ -- 18.2485 0.0000 0.0004 Depolar (P) -- 0.7500 0.7384 0.7461 Depolar (U) -- 0.8571 0.8495 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 0.32 5 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 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 -0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 9 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 10 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 11 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6436 1731.8981 3299.2413 Red. masses -- 1.2184 2.5153 1.0606 Frc consts -- 2.0276 4.4451 6.8017 IR Inten -- 0.0002 0.0000 18.9443 Raman Activ -- 18.7687 3.2986 0.0134 Depolar (P) -- 0.7470 0.7500 0.7391 Depolar (U) -- 0.8552 0.8571 0.8500 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 0.03 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 -0.33 0.17 5 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.26 6 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 -0.07 0.32 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 0.16 9 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.32 0.16 10 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 11 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 15 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.26 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.33 0.17 34 35 36 A A A Frequencies -- 3299.7981 3303.9877 3306.1742 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7931 6.8413 6.8079 IR Inten -- 0.0052 0.0005 42.1777 Raman Activ -- 48.8492 146.7342 0.0014 Depolar (P) -- 0.7500 0.2773 0.4189 Depolar (U) -- 0.8571 0.4342 0.5904 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 -0.15 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 -0.33 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 9 1 0.11 0.33 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 1 -0.05 0.01 0.32 0.04 -0.01 -0.22 -0.06 0.02 0.33 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.15 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.31 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.7128 3319.3587 3372.6337 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0490 7.0324 7.4699 IR Inten -- 26.7405 0.0000 6.1919 Raman Activ -- 0.0001 322.4259 0.0013 Depolar (P) -- 0.1284 0.1389 0.6812 Depolar (U) -- 0.2275 0.2439 0.8104 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -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 -0.22 0.04 -0.02 -0.26 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 -0.22 0.04 0.02 -0.26 -0.06 -0.03 0.36 8 1 -0.02 0.08 0.04 -0.04 0.13 0.06 -0.10 0.29 0.14 9 1 -0.02 -0.08 0.04 0.04 0.13 -0.06 0.10 0.29 -0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 11 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 0.06 -0.03 -0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 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 -- 3378.2354 3378.6453 3383.1395 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4943 7.4895 7.5001 IR Inten -- 0.0003 0.0002 43.2954 Raman Activ -- 124.5814 93.1878 0.0011 Depolar (P) -- 0.6454 0.7498 0.7018 Depolar (U) -- 0.7845 0.8570 0.8248 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 -0.27 0.13 -0.09 -0.27 0.13 5 1 0.06 -0.03 -0.36 -0.05 0.03 0.36 -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 -0.34 0.06 0.03 -0.38 -0.06 -0.03 0.36 8 1 0.09 -0.28 -0.13 0.10 -0.29 -0.14 -0.09 0.27 0.13 9 1 -0.10 -0.29 0.14 0.09 0.27 -0.13 -0.09 -0.27 0.13 10 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 11 1 -0.06 0.03 0.36 0.05 -0.03 -0.36 -0.06 0.03 0.36 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.33 -0.06 -0.03 0.39 -0.06 -0.03 0.36 16 1 -0.09 0.27 0.13 -0.10 0.29 0.14 -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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14614 447.32076 730.14389 X 0.99990 0.00006 -0.01385 Y -0.00006 1.00000 0.00000 Z 0.01385 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): 4.59051 4.03456 2.47176 1 imaginary frequencies ignored. Zero-point vibrational energy 400718.9 (Joules/Mol) 95.77411 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.41 569.95 603.22 607.08 714.99 (Kelvin) 759.86 827.30 1260.49 1261.35 1302.47 1308.88 1466.46 1563.93 1578.57 1593.49 1633.52 1636.67 1676.20 1758.45 1794.94 1823.39 1968.13 2001.95 2031.51 2034.89 2266.44 2310.63 2413.80 2416.29 2418.07 2491.81 4746.87 4747.67 4753.70 4756.84 4772.00 4775.81 4852.46 4860.52 4861.11 4867.58 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 20.848 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 7.779 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 0.810788D-57 -57.091093 -131.457099 Total V=0 0.129341D+14 13.111735 30.190886 Vib (Bot) 0.216258D-69 -69.665027 -160.409654 Vib (Bot) 1 0.948278D+00 -0.023064 -0.053107 Vib (Bot) 2 0.451203D+00 -0.345628 -0.795837 Vib (Bot) 3 0.419048D+00 -0.377737 -0.869771 Vib (Bot) 4 0.415532D+00 -0.381396 -0.878197 Vib (Bot) 5 0.331625D+00 -0.479353 -1.103752 Vib (Bot) 6 0.303349D+00 -0.518057 -1.192870 Vib (Bot) 7 0.266337D+00 -0.574569 -1.322994 Vib (V=0) 0.344985D+01 0.537801 1.238332 Vib (V=0) 1 0.157202D+01 0.196459 0.452363 Vib (V=0) 2 0.117349D+01 0.069478 0.159979 Vib (V=0) 3 0.115238D+01 0.061596 0.141830 Vib (V=0) 4 0.115013D+01 0.060746 0.139873 Vib (V=0) 5 0.109998D+01 0.041384 0.095291 Vib (V=0) 6 0.108483D+01 0.035360 0.081419 Vib (V=0) 7 0.106651D+01 0.027966 0.064393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128274D+06 5.108137 11.761921 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161813 -0.000001388 -0.000077245 2 1 0.000078576 0.000003738 0.000034025 3 6 0.000037596 -0.000034669 0.000070212 4 1 -0.000033120 0.000014418 -0.000007553 5 1 0.000049190 -0.000005999 0.000024577 6 6 0.000037615 0.000032768 0.000068014 7 1 0.000055368 0.000000697 0.000028624 8 1 -0.000031622 -0.000012908 -0.000008983 9 1 0.000032236 -0.000013425 0.000008404 10 6 -0.000034760 0.000034382 -0.000069737 11 1 -0.000055730 0.000001232 -0.000028251 12 6 0.000155911 0.000005207 0.000083417 13 1 -0.000079381 0.000001319 -0.000034121 14 6 -0.000026999 -0.000038012 -0.000065286 15 1 -0.000048899 -0.000001705 -0.000028518 16 1 0.000025835 0.000014346 0.000002421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161813 RMS 0.000051122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027160 RMS 0.000007707 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 --- -0.02869 0.00158 0.00493 0.00595 0.00622 Eigenvalues --- 0.00762 0.00771 0.00811 0.01057 0.01377 Eigenvalues --- 0.01542 0.01630 0.01651 0.01673 0.01721 Eigenvalues --- 0.02069 0.02103 0.02378 0.02423 0.02622 Eigenvalues --- 0.03082 0.03568 0.03663 0.05069 0.06129 Eigenvalues --- 0.06335 0.06941 0.08609 0.19761 0.23522 Eigenvalues --- 0.23601 0.25285 0.26337 0.26471 0.26728 Eigenvalues --- 0.28237 0.29843 0.31273 0.31507 0.32459 Eigenvalues --- 0.38942 0.38974 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R19 R14 1 -0.30645 0.30495 -0.20123 -0.20112 0.20030 R13 R16 R21 R23 R12 1 0.19964 0.12171 -0.11974 -0.11967 0.11918 Angle between quadratic step and forces= 33.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025799 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00000 0.00000 -0.00005 -0.00005 2.03306 R2 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R3 2.62542 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R4 5.05819 -0.00001 0.00000 0.00016 0.00016 5.05834 R5 5.24676 0.00000 0.00000 0.00077 0.00077 5.24753 R6 5.05845 -0.00001 0.00000 -0.00011 -0.00011 5.05834 R7 5.24759 0.00000 0.00000 -0.00006 -0.00006 5.24753 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R10 5.05841 -0.00001 0.00000 -0.00007 -0.00007 5.05834 R11 3.81722 0.00000 0.00000 0.00084 0.00084 3.81806 R12 4.51925 0.00003 0.00000 0.00145 0.00145 4.52070 R13 4.64310 0.00000 0.00000 0.00020 0.00020 4.64331 R14 4.64327 0.00000 0.00000 0.00004 0.00004 4.64331 R15 5.24751 0.00000 0.00000 0.00002 0.00002 5.24753 R16 4.51922 0.00002 0.00000 0.00148 0.00148 4.52070 R17 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 R18 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R19 4.64320 0.00000 0.00000 0.00011 0.00011 4.64331 R20 3.81720 0.00000 0.00000 0.00086 0.00086 3.81806 R21 4.51923 0.00003 0.00000 0.00146 0.00146 4.52070 R22 5.05812 -0.00001 0.00000 0.00022 0.00022 5.05834 R23 4.51921 0.00003 0.00000 0.00149 0.00149 4.52070 R24 5.24666 0.00001 0.00000 0.00087 0.00087 5.24753 R25 4.64319 0.00000 0.00000 0.00011 0.00012 4.64331 R26 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R27 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 R28 2.62542 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R29 2.03311 0.00000 0.00000 -0.00005 -0.00005 2.03306 R30 2.62544 -0.00001 0.00000 -0.00011 -0.00011 2.62534 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 2.06254 0.00000 0.00000 0.00029 0.00029 2.06283 A2 2.06248 0.00000 0.00000 0.00035 0.00035 2.06283 A3 1.90868 0.00001 0.00000 0.00094 0.00094 1.90962 A4 1.51421 0.00001 0.00000 0.00099 0.00099 1.51520 A5 1.90892 0.00001 0.00000 0.00070 0.00070 1.90962 A6 1.51450 0.00001 0.00000 0.00070 0.00070 1.51520 A7 2.10324 0.00000 0.00000 -0.00010 -0.00010 2.10314 A8 1.67934 0.00000 0.00000 0.00009 0.00009 1.67943 A9 1.86628 0.00000 0.00000 0.00012 0.00012 1.86640 A10 1.67923 0.00000 0.00000 0.00020 0.00020 1.67943 A11 1.86629 0.00000 0.00000 0.00012 0.00012 1.86640 A12 0.93497 0.00000 0.00000 -0.00008 -0.00008 0.93489 A13 1.03778 0.00000 0.00000 -0.00017 -0.00017 1.03761 A14 1.03782 0.00000 0.00000 -0.00021 -0.00021 1.03761 A15 0.95682 -0.00001 0.00000 -0.00031 -0.00031 0.95651 A16 2.07685 0.00000 0.00000 0.00022 0.00022 2.07707 A17 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A18 1.46225 0.00000 0.00000 -0.00009 -0.00009 1.46216 A19 2.22264 0.00000 0.00000 -0.00037 -0.00037 2.22228 A20 1.98646 0.00000 0.00000 0.00006 0.00006 1.98651 A21 2.28803 -0.00001 0.00000 -0.00039 -0.00039 2.28763 A22 1.49306 0.00000 0.00000 -0.00008 -0.00008 1.49297 A23 1.52044 -0.00001 0.00000 -0.00063 -0.00063 1.51981 A24 2.14062 0.00001 0.00000 0.00030 0.00030 2.14092 A25 1.43506 0.00001 0.00000 0.00062 0.00062 1.43568 A26 0.85942 0.00000 0.00000 -0.00012 -0.00012 0.85930 A27 0.85166 0.00000 0.00000 0.00003 0.00003 0.85169 A28 0.76090 0.00000 0.00000 -0.00012 -0.00012 0.76077 A29 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A30 2.07691 0.00000 0.00000 0.00016 0.00016 2.07707 A31 2.22252 0.00000 0.00000 -0.00024 -0.00024 2.22228 A32 1.46236 0.00000 0.00000 -0.00020 -0.00020 1.46216 A33 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A34 1.43532 0.00001 0.00000 0.00037 0.00037 1.43568 A35 2.14068 0.00001 0.00000 0.00024 0.00024 2.14092 A36 1.52019 -0.00001 0.00000 -0.00038 -0.00038 1.51981 A37 1.49325 0.00000 0.00000 -0.00028 -0.00028 1.49297 A38 2.28805 -0.00001 0.00000 -0.00042 -0.00042 2.28763 A39 0.76088 0.00000 0.00000 -0.00011 -0.00011 0.76077 A40 0.85169 0.00000 0.00000 0.00000 0.00000 0.85169 A41 0.85945 0.00000 0.00000 -0.00015 -0.00015 0.85930 A42 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A43 0.85169 0.00000 0.00000 0.00000 0.00000 0.85169 A44 2.28804 -0.00001 0.00000 -0.00041 -0.00041 2.28763 A45 1.46234 0.00000 0.00000 -0.00018 -0.00018 1.46216 A46 0.76089 0.00000 0.00000 -0.00011 -0.00011 0.76077 A47 1.49325 0.00000 0.00000 -0.00027 -0.00027 1.49297 A48 2.14069 0.00001 0.00000 0.00022 0.00022 2.14092 A49 1.52019 -0.00001 0.00000 -0.00038 -0.00038 1.51981 A50 1.43533 0.00001 0.00000 0.00035 0.00035 1.43568 A51 2.22249 0.00000 0.00000 -0.00021 -0.00021 2.22228 A52 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 A53 2.07690 0.00000 0.00000 0.00017 0.00017 2.07707 A54 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A55 0.93497 0.00000 0.00000 -0.00008 -0.00008 0.93489 A56 1.03782 0.00000 0.00000 -0.00021 -0.00021 1.03761 A57 1.67926 0.00000 0.00000 0.00018 0.00018 1.67943 A58 1.90887 0.00001 0.00000 0.00076 0.00076 1.90962 A59 1.03779 0.00000 0.00000 -0.00018 -0.00018 1.03761 A60 0.95682 -0.00001 0.00000 -0.00031 -0.00031 0.95651 A61 1.86632 0.00000 0.00000 0.00009 0.00009 1.86640 A62 1.51444 0.00001 0.00000 0.00077 0.00077 1.51520 A63 1.90864 0.00001 0.00000 0.00098 0.00098 1.90962 A64 1.67936 0.00000 0.00000 0.00007 0.00007 1.67943 A65 1.51417 0.00001 0.00000 0.00103 0.00103 1.51520 A66 1.86630 0.00000 0.00000 0.00011 0.00011 1.86640 A67 2.06247 0.00000 0.00000 0.00035 0.00035 2.06283 A68 2.10328 0.00000 0.00000 -0.00013 -0.00013 2.10314 A69 2.06250 0.00000 0.00000 0.00032 0.00032 2.06283 A70 0.85164 0.00000 0.00000 0.00005 0.00005 0.85169 A71 0.85942 0.00000 0.00000 -0.00012 -0.00012 0.85930 A72 1.46224 0.00000 0.00000 -0.00008 -0.00008 1.46216 A73 2.28792 -0.00001 0.00000 -0.00029 -0.00029 2.28763 A74 0.76087 0.00000 0.00000 -0.00010 -0.00010 0.76077 A75 2.22260 0.00000 0.00000 -0.00032 -0.00032 2.22228 A76 1.43511 0.00001 0.00000 0.00057 0.00057 1.43568 A77 1.52036 -0.00001 0.00000 -0.00055 -0.00055 1.51981 A78 2.14065 0.00001 0.00000 0.00027 0.00027 2.14092 A79 1.49294 0.00000 0.00000 0.00003 0.00003 1.49297 A80 2.07478 0.00000 0.00000 -0.00003 -0.00003 2.07474 A81 2.07686 0.00000 0.00000 0.00021 0.00021 2.07707 A82 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -0.31720 0.00002 0.00000 0.00164 0.00164 -0.31557 D2 -2.87222 0.00002 0.00000 0.00118 0.00118 -2.87104 D3 2.02277 0.00001 0.00000 0.00119 0.00119 2.02396 D4 1.61172 0.00001 0.00000 0.00058 0.00058 1.61230 D5 -3.10257 0.00000 0.00000 -0.00012 -0.00012 -3.10268 D6 0.62561 0.00000 0.00000 -0.00057 -0.00057 0.62503 D7 -0.76259 -0.00001 0.00000 -0.00057 -0.00057 -0.76316 D8 -1.17364 -0.00001 0.00000 -0.00118 -0.00118 -1.17482 D9 -2.33987 0.00001 0.00000 0.00034 0.00034 -2.33952 D10 1.38831 0.00001 0.00000 -0.00011 -0.00011 1.38819 D11 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D12 -0.41094 0.00000 0.00000 -0.00072 -0.00072 -0.41166 D13 -1.98413 0.00001 0.00000 0.00029 0.00029 -1.98384 D14 1.74404 0.00001 0.00000 -0.00017 -0.00017 1.74388 D15 0.35585 0.00000 0.00000 -0.00016 -0.00016 0.35568 D16 -0.05520 0.00000 0.00000 -0.00077 -0.00077 -0.05597 D17 2.87253 -0.00002 0.00000 -0.00150 -0.00150 2.87104 D18 0.31736 -0.00002 0.00000 -0.00179 -0.00179 0.31557 D19 -1.61114 -0.00001 0.00000 -0.00116 -0.00116 -1.61230 D20 -2.02274 -0.00001 0.00000 -0.00122 -0.00122 -2.02396 D21 -0.62528 0.00000 0.00000 0.00025 0.00025 -0.62503 D22 3.10273 0.00000 0.00000 -0.00005 -0.00005 3.10268 D23 1.17424 0.00001 0.00000 0.00058 0.00058 1.17482 D24 0.76263 0.00001 0.00000 0.00053 0.00053 0.76316 D25 -1.38780 -0.00001 0.00000 -0.00039 -0.00039 -1.38819 D26 2.34021 -0.00001 0.00000 -0.00069 -0.00069 2.33952 D27 0.41172 0.00000 0.00000 -0.00006 -0.00006 0.41166 D28 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D29 -1.74341 -0.00001 0.00000 -0.00047 -0.00047 -1.74388 D30 1.98460 -0.00001 0.00000 -0.00076 -0.00076 1.98384 D31 0.05611 0.00000 0.00000 -0.00014 -0.00014 0.05597 D32 -0.35549 0.00000 0.00000 -0.00019 -0.00019 -0.35568 D33 2.46304 0.00000 0.00000 -0.00046 -0.00045 2.46258 D34 1.43461 0.00000 0.00000 -0.00037 -0.00037 1.43425 D35 1.98404 0.00000 0.00000 -0.00038 -0.00038 1.98366 D36 -2.14348 -0.00001 0.00000 -0.00049 -0.00049 -2.14397 D37 -1.67688 0.00000 0.00000 0.00025 0.00025 -1.67663 D38 -2.70530 0.00000 0.00000 0.00034 0.00034 -2.70496 D39 -2.15588 0.00000 0.00000 0.00033 0.00033 -2.15555 D40 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D41 -2.07074 0.00000 0.00000 -0.00023 -0.00023 -2.07097 D42 -3.09916 0.00000 0.00000 -0.00014 -0.00014 -3.09930 D43 -2.54974 0.00000 0.00000 -0.00015 -0.00015 -2.54989 D44 -0.39407 0.00000 0.00000 -0.00027 -0.00027 -0.39434 D45 -2.52955 0.00000 0.00000 -0.00032 -0.00032 -2.52987 D46 2.72522 0.00000 0.00000 -0.00023 -0.00023 2.72499 D47 -3.00855 0.00000 0.00000 -0.00024 -0.00024 -3.00879 D48 -0.85288 -0.00001 0.00000 -0.00035 -0.00035 -0.85323 D49 -1.43448 0.00000 0.00000 0.00023 0.00023 -1.43425 D50 -2.46292 0.00000 0.00000 0.00033 0.00033 -2.46258 D51 2.14302 0.00001 0.00000 0.00096 0.00096 2.14397 D52 -1.98471 0.00001 0.00000 0.00105 0.00105 -1.98366 D53 2.70547 0.00000 0.00000 -0.00051 -0.00051 2.70496 D54 1.67704 -0.00001 0.00000 -0.00041 -0.00041 1.67663 D55 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D56 2.15525 0.00000 0.00000 0.00031 0.00031 2.15555 D57 3.09976 0.00000 0.00000 -0.00046 -0.00046 3.09930 D58 2.07133 0.00000 0.00000 -0.00035 -0.00035 2.07097 D59 0.39407 0.00000 0.00000 0.00027 0.00027 0.39434 D60 2.54953 0.00000 0.00000 0.00036 0.00036 2.54989 D61 -2.72457 0.00000 0.00000 -0.00042 -0.00042 -2.72499 D62 2.53018 0.00000 0.00000 -0.00032 -0.00032 2.52987 D63 0.85293 0.00001 0.00000 0.00031 0.00031 0.85323 D64 3.00839 0.00000 0.00000 0.00040 0.00040 3.00879 D65 0.39407 0.00000 0.00000 0.00027 0.00027 0.39434 D66 0.85294 0.00001 0.00000 0.00029 0.00029 0.85323 D67 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D68 2.14301 0.00001 0.00000 0.00097 0.00097 2.14397 D69 2.54959 0.00000 0.00000 0.00031 0.00031 2.54989 D70 3.00845 0.00000 0.00000 0.00034 0.00034 3.00879 D71 2.15530 0.00000 0.00000 0.00026 0.00026 2.15555 D72 -1.98467 0.00001 0.00000 0.00101 0.00101 -1.98366 D73 2.07134 0.00000 0.00000 -0.00037 -0.00037 2.07097 D74 2.53021 0.00000 0.00000 -0.00034 -0.00034 2.52987 D75 1.67706 -0.00001 0.00000 -0.00042 -0.00042 1.67663 D76 -2.46291 0.00000 0.00000 0.00033 0.00033 -2.46258 D77 3.09981 0.00000 0.00000 -0.00050 -0.00050 3.09930 D78 -2.72451 0.00000 0.00000 -0.00047 -0.00047 -2.72499 D79 2.70552 -0.00001 0.00000 -0.00055 -0.00055 2.70496 D80 -1.43445 0.00000 0.00000 0.00020 0.00020 -1.43425 D81 -2.02895 0.00000 0.00000 -0.00045 -0.00045 -2.02941 D82 -0.90329 0.00001 0.00000 0.00047 0.00047 -0.90281 D83 2.02945 0.00000 0.00000 -0.00005 -0.00005 2.02941 D84 -0.39407 0.00000 0.00000 -0.00027 -0.00027 -0.39434 D85 -0.85289 -0.00001 0.00000 -0.00035 -0.00035 -0.85323 D86 -2.14344 -0.00001 0.00000 -0.00053 -0.00053 -2.14397 D87 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D88 -2.54978 0.00000 0.00000 -0.00012 -0.00012 -2.54989 D89 -3.00859 0.00000 0.00000 -0.00019 -0.00019 -3.00879 D90 1.98404 0.00000 0.00000 -0.00038 -0.00038 1.98366 D91 -2.15592 0.00000 0.00000 0.00037 0.00037 -2.15555 D92 -3.09918 0.00000 0.00000 -0.00013 -0.00013 -3.09930 D93 2.72519 0.00000 0.00000 -0.00020 -0.00020 2.72499 D94 1.43464 0.00000 0.00000 -0.00039 -0.00039 1.43425 D95 -2.70532 0.00001 0.00000 0.00036 0.00036 -2.70496 D96 -2.07076 0.00000 0.00000 -0.00021 -0.00021 -2.07097 D97 -2.52958 0.00000 0.00000 -0.00029 -0.00029 -2.52987 D98 2.46305 0.00000 0.00000 -0.00047 -0.00047 2.46258 D99 -1.67691 0.00001 0.00000 0.00028 0.00028 -1.67663 D100 -2.02945 0.00000 0.00000 0.00004 0.00004 -2.02941 D101 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D102 -0.35551 0.00000 0.00000 -0.00018 -0.00018 -0.35568 D103 -2.02269 -0.00001 0.00000 -0.00127 -0.00127 -2.02396 D104 0.76265 0.00001 0.00000 0.00050 0.00050 0.76316 D105 0.41172 0.00000 0.00000 -0.00006 -0.00006 0.41166 D106 0.05610 0.00000 0.00000 -0.00013 -0.00013 0.05597 D107 -1.61108 -0.00001 0.00000 -0.00122 -0.00122 -1.61230 D108 1.17426 0.00001 0.00000 0.00055 0.00055 1.17482 D109 2.34018 -0.00001 0.00000 -0.00066 -0.00066 2.33952 D110 1.98457 -0.00001 0.00000 -0.00073 -0.00073 1.98384 D111 0.31738 -0.00002 0.00000 -0.00181 -0.00181 0.31557 D112 3.10273 0.00000 0.00000 -0.00004 -0.00004 3.10268 D113 -1.38781 -0.00001 0.00000 -0.00038 -0.00038 -1.38819 D114 -1.74342 -0.00001 0.00000 -0.00045 -0.00045 -1.74388 D115 2.87257 -0.00002 0.00000 -0.00154 -0.00154 2.87104 D116 -0.62526 0.00000 0.00000 0.00023 0.00023 -0.62503 D117 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D118 -0.41095 0.00000 0.00000 -0.00070 -0.00070 -0.41166 D119 1.38833 0.00001 0.00000 -0.00013 -0.00013 1.38819 D120 -2.33973 0.00001 0.00000 0.00020 0.00020 -2.33952 D121 0.35586 0.00000 0.00000 -0.00017 -0.00018 0.35568 D122 -0.05521 0.00000 0.00000 -0.00077 -0.00077 -0.05597 D123 1.74407 0.00001 0.00000 -0.00020 -0.00020 1.74388 D124 -1.98398 0.00001 0.00000 0.00014 0.00014 -1.98384 D125 -0.76261 -0.00001 0.00000 -0.00054 -0.00054 -0.76316 D126 -1.17368 -0.00001 0.00000 -0.00114 -0.00114 -1.17482 D127 0.62560 0.00000 0.00000 -0.00057 -0.00057 0.62503 D128 -3.10245 0.00000 0.00000 -0.00023 -0.00023 -3.10268 D129 2.02273 0.00001 0.00000 0.00123 0.00123 2.02396 D130 1.61166 0.00001 0.00000 0.00064 0.00064 1.61230 D131 -2.87224 0.00002 0.00000 0.00121 0.00121 -2.87104 D132 -0.31711 0.00002 0.00000 0.00155 0.00155 -0.31557 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001504 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-4.289620D-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(1,10) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7765 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7769 -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(3,12) 2.6768 -DE/DX = 0.0 ! ! R11 R(3,14) 2.02 -DE/DX = 0.0 ! ! R12 R(3,15) 2.3915 -DE/DX = 0.0 ! ! R13 R(3,16) 2.457 -DE/DX = 0.0 ! ! R14 R(4,14) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,12) 2.7769 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3915 -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) 2.4571 -DE/DX = 0.0 ! ! R20 R(6,10) 2.02 -DE/DX = 0.0 ! ! R21 R(6,11) 2.3915 -DE/DX = 0.0 ! ! R22 R(6,12) 2.6766 -DE/DX = 0.0 ! ! R23 R(7,10) 2.3915 -DE/DX = 0.0 ! ! R24 R(7,12) 2.7764 -DE/DX = 0.0 ! ! R25 R(8,10) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1747 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1714 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.3594 -DE/DX = 0.0 ! ! A4 A(2,1,11) 86.758 -DE/DX = 0.0 ! ! A5 A(2,1,14) 109.3731 -DE/DX = 0.0 ! ! A6 A(2,1,15) 86.7743 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.507 -DE/DX = 0.0 ! ! A8 A(3,1,10) 96.2191 -DE/DX = 0.0 ! ! A9 A(3,1,11) 106.9301 -DE/DX = 0.0 ! ! A10 A(6,1,14) 96.2128 -DE/DX = 0.0 ! ! A11 A(6,1,15) 106.9304 -DE/DX = 0.0 ! ! A12 A(10,1,14) 53.5699 -DE/DX = 0.0 ! ! A13 A(10,1,15) 59.4603 -DE/DX = 0.0 ! ! A14 A(11,1,14) 59.4625 -DE/DX = 0.0 ! ! A15 A(11,1,15) 54.8219 -DE/DX = 0.0 ! ! A16 A(1,3,4) 118.995 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.8762 -DE/DX = 0.0 ! ! A18 A(1,3,12) 83.7809 -DE/DX = 0.0 ! ! A19 A(1,3,16) 127.3482 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8155 -DE/DX = 0.0 ! ! A21 A(4,3,12) 131.0943 -DE/DX = 0.0 ! ! A22 A(4,3,15) 85.5459 -DE/DX = 0.0 ! ! A23 A(4,3,16) 87.1147 -DE/DX = 0.0 ! ! A24 A(5,3,15) 122.6483 -DE/DX = 0.0 ! ! A25 A(5,3,16) 82.2229 -DE/DX = 0.0 ! ! A26 A(12,3,15) 49.2409 -DE/DX = 0.0 ! ! A27 A(12,3,16) 48.7964 -DE/DX = 0.0 ! ! A28 A(15,3,16) 43.5961 -DE/DX = 0.0 ! ! A29 A(1,6,7) 118.8758 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.9983 -DE/DX = 0.0 ! ! A31 A(1,6,9) 127.341 -DE/DX = 0.0 ! ! A32 A(1,6,12) 83.787 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8174 -DE/DX = 0.0 ! ! A34 A(7,6,9) 82.2375 -DE/DX = 0.0 ! ! A35 A(7,6,11) 122.6519 -DE/DX = 0.0 ! ! A36 A(8,6,9) 87.1003 -DE/DX = 0.0 ! ! A37 A(8,6,11) 85.5569 -DE/DX = 0.0 ! ! A38 A(8,6,12) 131.0956 -DE/DX = 0.0 ! ! A39 A(9,6,11) 43.5955 -DE/DX = 0.0 ! ! A40 A(9,6,12) 48.7982 -DE/DX = 0.0 ! ! A41 A(11,6,12) 49.2429 -DE/DX = 0.0 ! ! A42 A(1,10,7) 49.2424 -DE/DX = 0.0 ! ! A43 A(1,10,8) 48.798 -DE/DX = 0.0 ! ! A44 A(1,10,9) 131.0952 -DE/DX = 0.0 ! ! A45 A(1,10,12) 83.7857 -DE/DX = 0.0 ! ! A46 A(7,10,8) 43.5955 -DE/DX = 0.0 ! ! A47 A(7,10,9) 85.5567 -DE/DX = 0.0 ! ! A48 A(7,10,11) 122.6527 -DE/DX = 0.0 ! ! A49 A(8,10,9) 87.1004 -DE/DX = 0.0 ! ! A50 A(8,10,11) 82.2384 -DE/DX = 0.0 ! ! A51 A(8,10,12) 127.3393 -DE/DX = 0.0 ! ! A52 A(9,10,11) 113.8178 -DE/DX = 0.0 ! ! A53 A(9,10,12) 118.9977 -DE/DX = 0.0 ! ! A54 A(11,10,12) 118.8766 -DE/DX = 0.0 ! ! A55 A(3,12,6) 53.5701 -DE/DX = 0.0 ! ! A56 A(3,12,7) 59.4625 -DE/DX = 0.0 ! ! A57 A(3,12,10) 96.2143 -DE/DX = 0.0 ! ! A58 A(3,12,13) 109.37 -DE/DX = 0.0 ! ! A59 A(5,12,6) 59.4608 -DE/DX = 0.0 ! ! A60 A(5,12,7) 54.8218 -DE/DX = 0.0 ! ! A61 A(5,12,10) 106.9322 -DE/DX = 0.0 ! ! A62 A(5,12,13) 86.7707 -DE/DX = 0.0 ! ! A63 A(6,12,13) 109.3571 -DE/DX = 0.0 ! ! A64 A(6,12,14) 96.2203 -DE/DX = 0.0 ! ! A65 A(7,12,13) 86.7553 -DE/DX = 0.0 ! ! A66 A(7,12,14) 106.931 -DE/DX = 0.0 ! ! A67 A(10,12,13) 118.171 -DE/DX = 0.0 ! ! A68 A(10,12,14) 120.5089 -DE/DX = 0.0 ! ! A69 A(13,12,14) 118.1728 -DE/DX = 0.0 ! ! A70 A(1,14,4) 48.7954 -DE/DX = 0.0 ! ! A71 A(1,14,5) 49.241 -DE/DX = 0.0 ! ! A72 A(1,14,12) 83.7799 -DE/DX = 0.0 ! ! A73 A(1,14,16) 131.0881 -DE/DX = 0.0 ! ! A74 A(4,14,5) 43.5947 -DE/DX = 0.0 ! ! A75 A(4,14,12) 127.3455 -DE/DX = 0.0 ! ! A76 A(4,14,15) 82.2259 -DE/DX = 0.0 ! ! A77 A(4,14,16) 87.1101 -DE/DX = 0.0 ! ! A78 A(5,14,15) 122.6502 -DE/DX = 0.0 ! ! A79 A(5,14,16) 85.5394 -DE/DX = 0.0 ! ! A80 A(12,14,15) 118.8759 -DE/DX = 0.0 ! ! A81 A(12,14,16) 118.9955 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8185 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1745 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5659 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) 115.8964 -DE/DX = 0.0 ! ! D4 D(2,1,3,16) 92.345 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.764 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.8445 -DE/DX = 0.0 ! ! D7 D(6,1,3,12) -43.6931 -DE/DX = 0.0 ! ! D8 D(6,1,3,16) -67.2445 -DE/DX = 0.0 ! ! D9 D(10,1,3,4) -134.0645 -DE/DX = 0.0 ! ! D10 D(10,1,3,5) 79.544 -DE/DX = 0.0 ! ! D11 D(10,1,3,12) 0.0064 -DE/DX = 0.0 ! ! D12 D(10,1,3,16) -23.545 -DE/DX = 0.0 ! ! D13 D(11,1,3,4) -113.6823 -DE/DX = 0.0 ! ! D14 D(11,1,3,5) 99.9262 -DE/DX = 0.0 ! ! D15 D(11,1,3,12) 20.3885 -DE/DX = 0.0 ! ! D16 D(11,1,3,16) -3.1628 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) 164.5839 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) 18.1832 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) -92.3114 -DE/DX = 0.0 ! ! D20 D(2,1,6,12) -115.8946 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) -35.8259 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) 177.7734 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) 67.2788 -DE/DX = 0.0 ! ! D24 D(3,1,6,12) 43.6956 -DE/DX = 0.0 ! ! D25 D(14,1,6,7) -79.515 -DE/DX = 0.0 ! ! D26 D(14,1,6,8) 134.0842 -DE/DX = 0.0 ! ! D27 D(14,1,6,9) 23.5896 -DE/DX = 0.0 ! ! D28 D(14,1,6,12) 0.0064 -DE/DX = 0.0 ! ! D29 D(15,1,6,7) -99.8898 -DE/DX = 0.0 ! ! D30 D(15,1,6,8) 113.7094 -DE/DX = 0.0 ! ! D31 D(15,1,6,9) 3.2148 -DE/DX = 0.0 ! ! D32 D(15,1,6,12) -20.3684 -DE/DX = 0.0 ! ! D33 D(2,1,10,7) 141.1216 -DE/DX = 0.0 ! ! D34 D(2,1,10,8) 82.1974 -DE/DX = 0.0 ! ! D35 D(2,1,10,9) 113.6769 -DE/DX = 0.0 ! ! D36 D(2,1,10,12) -122.8124 -DE/DX = 0.0 ! ! D37 D(3,1,10,7) -96.0783 -DE/DX = 0.0 ! ! D38 D(3,1,10,8) -155.0026 -DE/DX = 0.0 ! ! D39 D(3,1,10,9) -123.523 -DE/DX = 0.0 ! ! D40 D(3,1,10,12) -0.0123 -DE/DX = 0.0 ! ! D41 D(14,1,10,7) -118.6446 -DE/DX = 0.0 ! ! D42 D(14,1,10,8) -177.5688 -DE/DX = 0.0 ! ! D43 D(14,1,10,9) -146.0893 -DE/DX = 0.0 ! ! D44 D(14,1,10,12) -22.5786 -DE/DX = 0.0 ! ! D45 D(15,1,10,7) -144.9324 -DE/DX = 0.0 ! ! D46 D(15,1,10,8) 156.1434 -DE/DX = 0.0 ! ! D47 D(15,1,10,9) -172.3771 -DE/DX = 0.0 ! ! D48 D(15,1,10,12) -48.8663 -DE/DX = 0.0 ! ! D49 D(2,1,14,4) -82.1895 -DE/DX = 0.0 ! ! D50 D(2,1,14,5) -141.1146 -DE/DX = 0.0 ! ! D51 D(2,1,14,12) 122.7857 -DE/DX = 0.0 ! ! D52 D(2,1,14,16) -113.7154 -DE/DX = 0.0 ! ! D53 D(6,1,14,4) 155.0123 -DE/DX = 0.0 ! ! D54 D(6,1,14,5) 96.0872 -DE/DX = 0.0 ! ! D55 D(6,1,14,12) -0.0124 -DE/DX = 0.0 ! ! D56 D(6,1,14,16) 123.4865 -DE/DX = 0.0 ! ! D57 D(10,1,14,4) 177.6033 -DE/DX = 0.0 ! ! D58 D(10,1,14,5) 118.6782 -DE/DX = 0.0 ! ! D59 D(10,1,14,12) 22.5786 -DE/DX = 0.0 ! ! D60 D(10,1,14,16) 146.0775 -DE/DX = 0.0 ! ! D61 D(11,1,14,4) -156.1061 -DE/DX = 0.0 ! ! D62 D(11,1,14,5) 144.9688 -DE/DX = 0.0 ! ! D63 D(11,1,14,12) 48.8691 -DE/DX = 0.0 ! ! D64 D(11,1,14,16) 172.368 -DE/DX = 0.0 ! ! D65 D(1,3,12,6) 22.5787 -DE/DX = 0.0 ! ! D66 D(1,3,12,7) 48.8698 -DE/DX = 0.0 ! ! D67 D(1,3,12,10) -0.0123 -DE/DX = 0.0 ! ! D68 D(1,3,12,13) 122.7852 -DE/DX = 0.0 ! ! D69 D(4,3,12,6) 146.0805 -DE/DX = 0.0 ! ! D70 D(4,3,12,7) 172.3716 -DE/DX = 0.0 ! ! D71 D(4,3,12,10) 123.4895 -DE/DX = 0.0 ! ! D72 D(4,3,12,13) -113.7131 -DE/DX = 0.0 ! ! D73 D(15,3,12,6) 118.6793 -DE/DX = 0.0 ! ! D74 D(15,3,12,7) 144.9703 -DE/DX = 0.0 ! ! D75 D(15,3,12,10) 96.0882 -DE/DX = 0.0 ! ! D76 D(15,3,12,13) -141.1143 -DE/DX = 0.0 ! ! D77 D(16,3,12,6) 177.6058 -DE/DX = 0.0 ! ! D78 D(16,3,12,7) -156.1031 -DE/DX = 0.0 ! ! D79 D(16,3,12,10) 155.0148 -DE/DX = 0.0 ! ! D80 D(16,3,12,13) -82.1878 -DE/DX = 0.0 ! ! D81 D(14,3,15,1) -116.2504 -DE/DX = 0.0 ! ! D82 D(3,5,12,14) -51.7544 -DE/DX = 0.0 ! ! D83 D(10,6,11,1) 116.279 -DE/DX = 0.0 ! ! D84 D(1,6,12,3) -22.5786 -DE/DX = 0.0 ! ! D85 D(1,6,12,5) -48.8668 -DE/DX = 0.0 ! ! D86 D(1,6,12,13) -122.8101 -DE/DX = 0.0 ! ! D87 D(1,6,12,14) -0.0124 -DE/DX = 0.0 ! ! D88 D(8,6,12,3) -146.0916 -DE/DX = 0.0 ! ! D89 D(8,6,12,5) -172.3797 -DE/DX = 0.0 ! ! D90 D(8,6,12,13) 113.6769 -DE/DX = 0.0 ! ! D91 D(8,6,12,14) -123.5253 -DE/DX = 0.0 ! ! D92 D(9,6,12,3) -177.5699 -DE/DX = 0.0 ! ! D93 D(9,6,12,5) 156.142 -DE/DX = 0.0 ! ! D94 D(9,6,12,13) 82.1986 -DE/DX = 0.0 ! ! D95 D(9,6,12,14) -155.0037 -DE/DX = 0.0 ! ! D96 D(11,6,12,3) -118.646 -DE/DX = 0.0 ! ! D97 D(11,6,12,5) -144.9342 -DE/DX = 0.0 ! ! D98 D(11,6,12,13) 141.1225 -DE/DX = 0.0 ! ! D99 D(11,6,12,14) -96.0798 -DE/DX = 0.0 ! ! D100 D(6,7,10,12) -116.2788 -DE/DX = 0.0 ! ! D101 D(1,10,12,3) 0.0064 -DE/DX = 0.0 ! ! D102 D(1,10,12,5) -20.369 -DE/DX = 0.0 ! ! D103 D(1,10,12,13) -115.8918 -DE/DX = 0.0 ! ! D104 D(1,10,12,14) 43.6969 -DE/DX = 0.0 ! ! D105 D(8,10,12,3) 23.5899 -DE/DX = 0.0 ! ! D106 D(8,10,12,5) 3.2145 -DE/DX = 0.0 ! ! D107 D(8,10,12,13) -92.3083 -DE/DX = 0.0 ! ! D108 D(8,10,12,14) 67.2804 -DE/DX = 0.0 ! ! D109 D(9,10,12,3) 134.0826 -DE/DX = 0.0 ! ! D110 D(9,10,12,5) 113.7072 -DE/DX = 0.0 ! ! D111 D(9,10,12,13) 18.1844 -DE/DX = 0.0 ! ! D112 D(9,10,12,14) 177.7731 -DE/DX = 0.0 ! ! D113 D(11,10,12,3) -79.5155 -DE/DX = 0.0 ! ! D114 D(11,10,12,5) -99.8908 -DE/DX = 0.0 ! ! D115 D(11,10,12,13) 164.5863 -DE/DX = 0.0 ! ! D116 D(11,10,12,14) -35.825 -DE/DX = 0.0 ! ! D117 D(6,12,14,1) 0.0064 -DE/DX = 0.0 ! ! D118 D(6,12,14,4) -23.5458 -DE/DX = 0.0 ! ! D119 D(6,12,14,15) 79.5452 -DE/DX = 0.0 ! ! D120 D(6,12,14,16) -134.0565 -DE/DX = 0.0 ! ! D121 D(7,12,14,1) 20.3893 -DE/DX = 0.0 ! ! D122 D(7,12,14,4) -3.163 -DE/DX = 0.0 ! ! D123 D(7,12,14,15) 99.928 -DE/DX = 0.0 ! ! D124 D(7,12,14,16) -113.6737 -DE/DX = 0.0 ! ! D125 D(10,12,14,1) -43.6946 -DE/DX = 0.0 ! ! D126 D(10,12,14,4) -67.2469 -DE/DX = 0.0 ! ! D127 D(10,12,14,15) 35.8442 -DE/DX = 0.0 ! ! D128 D(10,12,14,16) -177.7575 -DE/DX = 0.0 ! ! D129 D(13,12,14,1) 115.8938 -DE/DX = 0.0 ! ! D130 D(13,12,14,4) 92.3415 -DE/DX = 0.0 ! ! D131 D(13,12,14,15) -164.5675 -DE/DX = 0.0 ! ! D132 D(13,12,14,16) -18.1692 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP03|Freq|RHF|3-21G|C6H10|MR308|11-Feb-2011|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||chair_ts_guess _opt_frozen2_mr308||0,1|C,1.4064077407,0.0000215143,-0.3074745247|H,1. 7759211102,-0.0001154282,-1.3179028036|C,0.9820518554,1.2063241138,0.2 35649725|H,1.2963749449,2.1257181727,-0.2265922031|H,0.8502242763,1.27 85208932,1.2993046775|C,0.9821398167,-1.2061735731,0.2359275984|H,0.85 00285728,-1.2780336151,1.2995636785|H,1.296620328,-2.1256874263,-0.225 9657746|H,-1.2963004585,-2.1258588834,0.2259636361|C,-0.9819455211,-1. 2063174087,-0.2359593302|H,-0.8498369168,-1.2781834134,-1.2995960302|C ,-1.406345642,-0.0001720595,0.3074388093|H,-1.7758070864,-0.0003443648 ,1.3178870892|C,-0.9821782692,1.2061973313,-0.2356801138|H,-0.85038752 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0003761,-0.00003277,-0.00006801,-0.00005537,-0.00000070,-0.00002862,0. 00003162,0.00001291,0.00000898,-0.00003224,0.00001343,-0.00000840,0.00 003476,-0.00003438,0.00006974,0.00005573,-0.00000123,0.00002825,-0.000 15591,-0.00000521,-0.00008342,0.00007938,-0.00000132,0.00003412,0.0000 2700,0.00003801,0.00006529,0.00004890,0.00000171,0.00002852,-0.0000258 3,-0.00001435,-0.00000242|||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 17:04:31 2011.