Entering Link 1 = C:\G09W\l1.exe PID= 1932. 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 03-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\transition_c2h. chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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; ------------------ transition_c2h_opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.20805 -2.06192 3.1734 H 0.22063 -0.9882 3.11163 C 1.42402 -2.72934 3.11184 H 1.47307 -3.80067 3.16844 H 2.34898 -2.19725 3.0062 C -1.02304 -2.68948 3.30945 H -1.93524 -2.12742 3.35216 H -1.097 -3.75878 3.37598 C 0.12804 -3.343 1.03368 H 0.11357 -4.41602 1.10608 C 1.36297 -2.71637 0.93311 H 1.43911 -1.64776 0.85807 H 2.27614 -3.27843 0.92727 C -1.0894 -2.67547 1.04692 H -2.01737 -3.20686 1.12654 H -1.13653 -1.60482 0.97761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4952 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6041 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.6548 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.5655 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.615 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0723 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.5249 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.1796 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.4999 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.4083 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.5643 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.4869 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.3536 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.6327 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.2635 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.4539 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.5743 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.5159 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.6758 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.5687 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0739 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.0723 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.845 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.852 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 117.6239 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 101.3206 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 77.8047 calculate D2E/DX2 analytically ! ! A6 A(2,1,14) 101.365 calculate D2E/DX2 analytically ! ! A7 A(2,1,16) 77.4844 calculate D2E/DX2 analytically ! ! A8 A(3,1,6) 124.303 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 106.9293 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 119.8079 calculate D2E/DX2 analytically ! ! A11 A(6,1,11) 111.3423 calculate D2E/DX2 analytically ! ! A12 A(6,1,12) 124.5491 calculate D2E/DX2 analytically ! ! A13 A(9,1,12) 49.2372 calculate D2E/DX2 analytically ! ! A14 A(9,1,16) 49.6988 calculate D2E/DX2 analytically ! ! A15 A(11,1,14) 56.7083 calculate D2E/DX2 analytically ! ! A16 A(11,1,16) 63.2295 calculate D2E/DX2 analytically ! ! A17 A(12,1,14) 63.1874 calculate D2E/DX2 analytically ! ! A18 A(12,1,16) 58.5898 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 121.1433 calculate D2E/DX2 analytically ! ! A20 A(1,3,5) 121.4174 calculate D2E/DX2 analytically ! ! A21 A(1,3,13) 117.3666 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 117.4393 calculate D2E/DX2 analytically ! ! A23 A(4,3,12) 118.6093 calculate D2E/DX2 analytically ! ! A24 A(4,3,13) 78.7089 calculate D2E/DX2 analytically ! ! A25 A(5,3,9) 118.8336 calculate D2E/DX2 analytically ! ! A26 A(5,3,12) 72.0181 calculate D2E/DX2 analytically ! ! A27 A(5,3,13) 73.6538 calculate D2E/DX2 analytically ! ! A28 A(9,3,12) 50.6696 calculate D2E/DX2 analytically ! ! A29 A(9,3,13) 51.6536 calculate D2E/DX2 analytically ! ! A30 A(12,3,13) 43.8399 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 121.416 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 121.1417 calculate D2E/DX2 analytically ! ! A33 A(1,6,15) 111.5554 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.4423 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 122.4443 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 78.5356 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 77.1571 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 79.4712 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 118.2042 calculate D2E/DX2 analytically ! ! A40 A(9,6,15) 49.8986 calculate D2E/DX2 analytically ! ! A41 A(9,6,16) 48.765 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 42.7069 calculate D2E/DX2 analytically ! ! A43 A(1,9,4) 50.2773 calculate D2E/DX2 analytically ! ! A44 A(1,9,8) 48.9895 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 117.0595 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 56.8113 calculate D2E/DX2 analytically ! ! A47 A(3,9,8) 63.4015 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 101.1846 calculate D2E/DX2 analytically ! ! A49 A(3,9,14) 108.9871 calculate D2E/DX2 analytically ! ! A50 A(4,9,6) 63.5137 calculate D2E/DX2 analytically ! ! A51 A(4,9,8) 58.9138 calculate D2E/DX2 analytically ! ! A52 A(4,9,10) 76.8771 calculate D2E/DX2 analytically ! ! A53 A(4,9,14) 122.5312 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 100.5782 calculate D2E/DX2 analytically ! ! A55 A(6,9,11) 109.8437 calculate D2E/DX2 analytically ! ! A56 A(8,9,10) 77.285 calculate D2E/DX2 analytically ! ! A57 A(8,9,11) 122.7329 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 117.845 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 117.852 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 124.303 calculate D2E/DX2 analytically ! ! A61 A(1,11,4) 49.9033 calculate D2E/DX2 analytically ! ! A62 A(1,11,5) 51.1407 calculate D2E/DX2 analytically ! ! A63 A(1,11,13) 120.9379 calculate D2E/DX2 analytically ! ! A64 A(4,11,5) 44.4302 calculate D2E/DX2 analytically ! ! A65 A(4,11,12) 119.5715 calculate D2E/DX2 analytically ! ! A66 A(4,11,13) 74.8498 calculate D2E/DX2 analytically ! ! A67 A(5,11,9) 114.1016 calculate D2E/DX2 analytically ! ! A68 A(5,11,12) 79.1857 calculate D2E/DX2 analytically ! ! A69 A(5,11,13) 76.3281 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 121.1433 calculate D2E/DX2 analytically ! ! A71 A(9,11,13) 121.4174 calculate D2E/DX2 analytically ! ! A72 A(12,11,13) 117.4393 calculate D2E/DX2 analytically ! ! A73 A(1,14,7) 50.0934 calculate D2E/DX2 analytically ! ! A74 A(1,14,8) 49.5189 calculate D2E/DX2 analytically ! ! A75 A(1,14,15) 119.6455 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 42.2765 calculate D2E/DX2 analytically ! ! A77 A(7,14,9) 114.0943 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 75.4621 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 80.0502 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 73.8069 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 118.6099 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 121.416 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 121.1417 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 117.4423 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -86.8366 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,13) 93.1634 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) -66.8122 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,5) 113.1878 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,13) 26.3512 calculate D2E/DX2 analytically ! ! D10 D(16,1,3,4) -88.8441 calculate D2E/DX2 analytically ! ! D11 D(16,1,3,5) 91.1559 calculate D2E/DX2 analytically ! ! D12 D(16,1,3,13) 4.3194 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) -180.0 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,15) 89.4764 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -180.0 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,15) -90.5236 calculate D2E/DX2 analytically ! ! D19 D(11,1,6,7) -116.4123 calculate D2E/DX2 analytically ! ! D20 D(11,1,6,8) 63.5877 calculate D2E/DX2 analytically ! ! D21 D(11,1,6,15) -26.9359 calculate D2E/DX2 analytically ! ! D22 D(12,1,6,7) -94.2292 calculate D2E/DX2 analytically ! ! D23 D(12,1,6,8) 85.7708 calculate D2E/DX2 analytically ! ! D24 D(12,1,6,15) -4.7527 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,4) 139.2375 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,8) -140.3804 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) -179.8679 calculate D2E/DX2 analytically ! ! D28 D(12,1,9,4) 99.2251 calculate D2E/DX2 analytically ! ! D29 D(12,1,9,8) 179.6072 calculate D2E/DX2 analytically ! ! D30 D(12,1,9,10) 140.1198 calculate D2E/DX2 analytically ! ! D31 D(16,1,9,4) 179.3726 calculate D2E/DX2 analytically ! ! D32 D(16,1,9,8) -100.2453 calculate D2E/DX2 analytically ! ! D33 D(16,1,9,10) -139.7328 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,4) 144.7833 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,5) 86.1444 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,13) 119.3379 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) -89.0767 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) -147.7155 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,13) -114.5221 calculate D2E/DX2 analytically ! ! D40 D(14,1,11,4) -118.9611 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,5) -177.6 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,13) -144.4066 calculate D2E/DX2 analytically ! ! D43 D(16,1,11,4) -145.6142 calculate D2E/DX2 analytically ! ! D44 D(16,1,11,5) 155.7469 calculate D2E/DX2 analytically ! ! D45 D(16,1,11,13) -171.0597 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,7) -87.3716 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,8) -143.7083 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,15) -118.8869 calculate D2E/DX2 analytically ! ! D49 D(3,1,14,7) 148.6289 calculate D2E/DX2 analytically ! ! D50 D(3,1,14,8) 92.2923 calculate D2E/DX2 analytically ! ! D51 D(3,1,14,15) 117.1136 calculate D2E/DX2 analytically ! ! D52 D(11,1,14,7) 176.4546 calculate D2E/DX2 analytically ! ! D53 D(11,1,14,8) 120.1179 calculate D2E/DX2 analytically ! ! D54 D(11,1,14,15) 144.9393 calculate D2E/DX2 analytically ! ! D55 D(12,1,14,7) -157.311 calculate D2E/DX2 analytically ! ! D56 D(12,1,14,8) 146.3524 calculate D2E/DX2 analytically ! ! D57 D(12,1,14,15) 171.1737 calculate D2E/DX2 analytically ! ! D58 D(5,3,9,6) -145.3542 calculate D2E/DX2 analytically ! ! D59 D(5,3,9,8) -171.2466 calculate D2E/DX2 analytically ! ! D60 D(5,3,9,10) 119.2362 calculate D2E/DX2 analytically ! ! D61 D(5,3,9,14) -115.8972 calculate D2E/DX2 analytically ! ! D62 D(12,3,9,6) -120.4048 calculate D2E/DX2 analytically ! ! D63 D(12,3,9,8) -146.2972 calculate D2E/DX2 analytically ! ! D64 D(12,3,9,10) 144.1855 calculate D2E/DX2 analytically ! ! D65 D(12,3,9,14) -90.9478 calculate D2E/DX2 analytically ! ! D66 D(13,3,9,6) -177.6674 calculate D2E/DX2 analytically ! ! D67 D(13,3,9,8) 156.4402 calculate D2E/DX2 analytically ! ! D68 D(13,3,9,10) 86.923 calculate D2E/DX2 analytically ! ! D69 D(13,3,9,14) -148.2104 calculate D2E/DX2 analytically ! ! D70 D(11,3,12,1) 112.8216 calculate D2E/DX2 analytically ! ! D71 D(3,4,9,11) 57.4207 calculate D2E/DX2 analytically ! ! D72 D(7,6,9,3) 143.8311 calculate D2E/DX2 analytically ! ! D73 D(7,6,9,4) 170.9109 calculate D2E/DX2 analytically ! ! D74 D(7,6,9,10) -119.6441 calculate D2E/DX2 analytically ! ! D75 D(7,6,9,11) 115.4279 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,3) 176.3464 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,4) -156.5738 calculate D2E/DX2 analytically ! ! D78 D(15,6,9,10) -87.1288 calculate D2E/DX2 analytically ! ! D79 D(15,6,9,11) 147.9431 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,3) 118.9862 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,4) 146.066 calculate D2E/DX2 analytically ! ! D82 D(16,6,9,10) -144.489 calculate D2E/DX2 analytically ! ! D83 D(16,6,9,11) 90.583 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,1) -110.8229 calculate D2E/DX2 analytically ! ! D85 D(6,8,9,14) -56.9855 calculate D2E/DX2 analytically ! ! D86 D(6,9,11,5) 26.0188 calculate D2E/DX2 analytically ! ! D87 D(6,9,11,12) -65.7099 calculate D2E/DX2 analytically ! ! D88 D(6,9,11,13) 114.2901 calculate D2E/DX2 analytically ! ! D89 D(8,9,11,5) 4.2299 calculate D2E/DX2 analytically ! ! D90 D(8,9,11,12) -87.4987 calculate D2E/DX2 analytically ! ! D91 D(8,9,11,13) 92.5013 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,5) -88.2714 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D95 D(14,9,11,5) 91.7286 calculate D2E/DX2 analytically ! ! D96 D(14,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D97 D(14,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D98 D(3,9,14,7) -27.2574 calculate D2E/DX2 analytically ! ! D99 D(3,9,14,15) -114.4448 calculate D2E/DX2 analytically ! ! D100 D(3,9,14,16) 65.5552 calculate D2E/DX2 analytically ! ! D101 D(4,9,14,7) -4.6725 calculate D2E/DX2 analytically ! ! D102 D(4,9,14,15) -91.8599 calculate D2E/DX2 analytically ! ! D103 D(4,9,14,16) 88.1401 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,7) 87.1874 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,16) -180.0 calculate D2E/DX2 analytically ! ! D107 D(11,9,14,7) -92.8126 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208049 -2.061916 3.173401 2 1 0 0.220625 -0.988203 3.111633 3 6 0 1.424022 -2.729343 3.111843 4 1 0 1.473066 -3.800675 3.168443 5 1 0 2.348975 -2.197251 3.006196 6 6 0 -1.023040 -2.689476 3.309452 7 1 0 -1.935237 -2.127419 3.352160 8 1 0 -1.096995 -3.758785 3.375984 9 6 0 0.128040 -3.342999 1.033676 10 1 0 0.113575 -4.416024 1.106077 11 6 0 1.362974 -2.716373 0.933108 12 1 0 1.439107 -1.647759 0.858071 13 1 0 2.276143 -3.278431 0.927275 14 6 0 -1.089397 -2.675471 1.046921 15 1 0 -2.017366 -3.206858 1.126536 16 1 0 -1.136530 -1.604821 0.977606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075562 0.000000 3 C 1.388466 2.116538 0.000000 4 H 2.150250 3.079259 1.073947 0.000000 5 H 2.151706 2.450059 1.072297 1.834260 0.000000 6 C 1.388496 2.116640 2.455351 2.735907 3.421218 7 H 2.151725 2.450186 3.421211 3.801324 4.298726 8 H 2.150243 3.079307 2.735882 2.578767 3.801295 9 C 2.495195 3.141901 2.524860 2.564331 3.183729 10 H 3.134418 3.972867 2.930062 2.545628 3.678372 11 C 2.604050 3.006244 2.179628 2.486877 2.353589 12 H 2.654766 2.645421 2.499907 3.158167 2.396715 13 H 3.286640 3.773820 2.408308 2.437316 2.344391 14 C 2.565489 2.970870 3.253318 3.511859 3.986208 15 H 3.233113 3.724466 4.001577 4.087189 4.859770 16 H 2.615023 2.603106 3.517946 4.053583 4.076138 6 7 8 9 10 6 C 0.000000 7 H 1.072305 0.000000 8 H 1.073926 1.834277 0.000000 9 C 2.632723 3.333184 2.675816 0.000000 10 H 3.021212 3.805290 2.655169 1.075562 0.000000 11 C 3.367610 4.132418 3.620181 1.388466 2.116538 12 H 3.627204 4.223358 4.150678 2.150250 3.079259 13 H 4.111720 4.994059 4.195828 2.151706 2.450059 14 C 2.263548 2.515936 2.568689 1.388496 2.116640 15 H 2.453873 2.474942 2.492333 2.151725 2.450186 16 H 2.574270 2.559209 3.223870 2.150243 3.079307 11 12 13 14 15 11 C 0.000000 12 H 1.073947 0.000000 13 H 1.072297 1.834260 0.000000 14 C 2.455351 2.735907 3.421218 0.000000 15 H 3.421211 3.801324 4.298726 1.072305 0.000000 16 H 2.735882 2.578767 3.801295 1.073926 1.834277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486588 -1.078525 0.401788 2 1 0 -0.549023 -1.231309 1.464611 3 6 0 0.693577 -1.435730 -0.236532 4 1 0 0.813317 -1.306043 -1.295874 5 1 0 1.519472 -1.850899 0.306931 6 6 0 -1.591403 -0.537071 -0.241743 7 1 0 -2.480977 -0.277571 0.297844 8 1 0 -1.586517 -0.362217 -1.301327 9 6 0 0.483892 1.074933 -0.402440 10 1 0 0.539984 1.219089 -1.466821 11 6 0 1.576947 0.500818 0.232746 12 1 0 1.577747 0.332597 1.293436 13 1 0 2.451494 0.208528 -0.314570 14 6 0 -0.676765 1.475164 0.246105 15 1 0 -1.494209 1.914377 -0.291217 16 1 0 -0.789245 1.355920 1.307447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4330291 4.1272289 2.5245768 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 231.9464866337 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) = -231.562457616 A.U. after 14 cycles Convg = 0.1480D-08 -V/T = 2.0016 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 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.68D-02 1.14D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 5.13D-03 2.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.15D-05 2.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.82D-07 9.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.51D-09 7.25D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.60D-11 6.15D-07. Inverted reduced A of dimension 229 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. ********************************************************************** 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 -- -11.17512 -11.17201 -11.16961 -11.16576 -11.15412 Alpha occ. eigenvalues -- -11.15356 -1.10125 -1.02529 -0.95204 -0.87195 Alpha occ. eigenvalues -- -0.76034 -0.75917 -0.65191 -0.63752 -0.61443 Alpha occ. eigenvalues -- -0.58269 -0.54297 -0.51586 -0.50422 -0.49758 Alpha occ. eigenvalues -- -0.49155 -0.28467 -0.27647 Alpha virt. eigenvalues -- 0.13135 0.19857 0.26637 0.27104 0.27645 Alpha virt. eigenvalues -- 0.29765 0.32897 0.33607 0.37043 0.37485 Alpha virt. eigenvalues -- 0.38350 0.38423 0.43047 0.52749 0.55570 Alpha virt. eigenvalues -- 0.57294 0.61626 0.88403 0.89209 0.91058 Alpha virt. eigenvalues -- 0.95310 0.95645 1.00910 1.04547 1.05756 Alpha virt. eigenvalues -- 1.06110 1.09016 1.12610 1.12967 1.18191 Alpha virt. eigenvalues -- 1.22254 1.29436 1.30262 1.32796 1.34992 Alpha virt. eigenvalues -- 1.35343 1.37753 1.41730 1.42153 1.42829 Alpha virt. eigenvalues -- 1.48295 1.55464 1.59370 1.65095 1.73137 Alpha virt. eigenvalues -- 1.81514 1.82800 2.12155 2.22950 2.25239 Alpha virt. eigenvalues -- 2.70378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.368340 0.405070 0.453237 -0.050768 -0.045904 0.479275 2 H 0.405070 0.452772 -0.039011 0.001857 -0.001322 -0.037976 3 C 0.453237 -0.039011 5.383676 0.398845 0.393014 -0.094121 4 H -0.050768 0.001857 0.398845 0.461756 -0.020124 0.001773 5 H -0.045904 -0.001322 0.393014 -0.020124 0.453116 0.002394 6 C 0.479275 -0.037976 -0.094121 0.001773 0.002394 5.322820 7 H -0.046225 -0.001360 0.002394 0.000012 -0.000044 0.391776 8 H -0.051270 0.001852 0.001680 0.001412 0.000008 0.397536 9 C -0.132009 0.000970 -0.075169 -0.003318 0.000606 -0.055181 10 H 0.000999 0.000010 0.000370 0.000686 0.000012 0.000495 11 C -0.061235 0.000481 0.054221 -0.012960 -0.009640 -0.012967 12 H -0.001988 0.000676 -0.011815 0.000751 -0.000606 0.000342 13 H 0.000943 0.000006 -0.008518 -0.000369 -0.001366 0.000050 14 C -0.066424 0.000500 -0.019522 0.000549 0.000131 0.034652 15 H 0.000319 0.000008 0.000098 -0.000003 0.000000 -0.005197 16 H -0.002567 0.000517 0.000495 0.000006 -0.000003 -0.008702 7 8 9 10 11 12 1 C -0.046225 -0.051270 -0.132009 0.000999 -0.061235 -0.001988 2 H -0.001360 0.001852 0.000970 0.000010 0.000481 0.000676 3 C 0.002394 0.001680 -0.075169 0.000370 0.054221 -0.011815 4 H 0.000012 0.001412 -0.003318 0.000686 -0.012960 0.000751 5 H -0.000044 0.000008 0.000606 0.000012 -0.009640 -0.000606 6 C 0.391776 0.397536 -0.055181 0.000495 -0.012967 0.000342 7 H 0.453320 -0.020948 0.000647 0.000006 0.000030 0.000000 8 H -0.020948 0.461396 -0.001856 0.000569 0.000316 0.000007 9 C 0.000647 -0.001856 5.372894 0.405025 0.449705 -0.050189 10 H 0.000006 0.000569 0.405025 0.452944 -0.039736 0.001845 11 C 0.000030 0.000316 0.449705 -0.039736 5.362138 0.397146 12 H 0.000000 0.000007 -0.050189 0.001845 0.397146 0.458140 13 H 0.000000 -0.000001 -0.046088 -0.001298 0.391916 -0.020275 14 C -0.004122 -0.008470 0.483276 -0.037370 -0.094243 0.001825 15 H -0.000792 -0.000344 -0.046362 -0.001384 0.002404 0.000010 16 H -0.000168 0.000498 -0.051920 0.001868 0.001595 0.001416 13 14 15 16 1 C 0.000943 -0.066424 0.000319 -0.002567 2 H 0.000006 0.000500 0.000008 0.000517 3 C -0.008518 -0.019522 0.000098 0.000495 4 H -0.000369 0.000549 -0.000003 0.000006 5 H -0.001366 0.000131 0.000000 -0.000003 6 C 0.000050 0.034652 -0.005197 -0.008702 7 H 0.000000 -0.004122 -0.000792 -0.000168 8 H -0.000001 -0.008470 -0.000344 0.000498 9 C -0.046088 0.483276 -0.046362 -0.051920 10 H -0.001298 -0.037370 -0.001384 0.001868 11 C 0.391916 -0.094243 0.002404 0.001595 12 H -0.020275 0.001825 0.000010 0.001416 13 H 0.452097 0.002395 -0.000045 0.000010 14 C 0.002395 5.341401 0.393272 0.399093 15 H -0.000045 0.393272 0.455113 -0.020866 16 H 0.000010 0.399093 -0.020866 0.464593 Mulliken atomic charges: 1 1 C -0.249794 2 H 0.214950 3 C -0.439874 4 H 0.219893 5 H 0.229728 6 C -0.416969 7 H 0.225473 8 H 0.217615 9 C -0.251031 10 H 0.214960 11 C -0.429170 12 H 0.222717 13 H 0.230542 14 C -0.426943 15 H 0.223767 16 H 0.214136 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034844 3 C 0.009747 6 C 0.026118 9 C -0.036071 11 C 0.024088 14 C 0.010961 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.490370 2 H 0.446060 3 C -0.842983 4 H 0.360922 5 H 0.490266 6 C -0.846562 7 H 0.514850 8 H 0.367162 9 C -0.486457 10 H 0.444275 11 C -0.834513 12 H 0.367530 13 H 0.503266 14 C -0.857363 15 H 0.499449 16 H 0.364469 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.044310 2 H 0.000000 3 C 0.008205 4 H 0.000000 5 H 0.000000 6 C 0.035450 7 H 0.000000 8 H 0.000000 9 C -0.042183 10 H 0.000000 11 C 0.036283 12 H 0.000000 13 H 0.000000 14 C 0.006555 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 564.6991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0818 Y= -0.0451 Z= 0.0010 Tot= 0.0934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5879 YY= -46.0106 ZZ= -35.8498 XY= -4.2243 XZ= -0.2749 YZ= -0.9253 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8949 YY= -6.5278 ZZ= 3.6330 XY= -4.2243 XZ= -0.2749 YZ= -0.9253 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0953 YYY= 0.2362 ZZZ= 0.0128 XYY= -0.1708 XXY= -0.2576 XXZ= -0.0028 XZZ= 0.0692 YZZ= -0.0057 YYZ= 0.1124 XYZ= 0.0085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.0753 YYYY= -376.5645 ZZZZ= -91.7415 XXXY= -17.4675 XXXZ= -4.2271 YYYX= -18.3722 YYYZ= -5.5147 ZZZX= -0.4663 ZZZY= -1.7694 XXYY= -117.9347 XXZZ= -71.1245 YYZZ= -71.3846 XXYZ= -2.6991 YYXZ= 0.9621 ZZXY= -2.0484 N-N= 2.319464866337D+02 E-N=-1.002096022763D+03 KE= 2.311983060529D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.338 -5.338 65.432 2.063 4.081 50.575 Calling FoFJK, ICntrl= 100147 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 -0.003822201 0.000749671 0.086764140 2 1 -0.000138320 -0.000269012 -0.000664928 3 6 -0.014870726 0.015249084 -0.035201094 4 1 0.001788683 0.002810700 0.011359461 5 1 0.000605997 0.000781023 0.015119932 6 6 0.026386290 0.019209916 -0.032066884 7 1 0.001292564 0.000403500 0.007987614 8 1 0.000183298 0.002422371 0.008512838 9 6 -0.018002888 -0.000748598 -0.087042133 10 1 0.000145754 0.000277058 0.000654848 11 6 -0.016286804 -0.013403619 0.040969563 12 1 -0.000080121 -0.002577140 -0.010691950 13 1 -0.001174852 -0.000660171 -0.012514108 14 6 0.024998100 -0.020959636 0.025359428 15 1 0.000192999 -0.000648578 -0.010145434 16 1 -0.001217773 -0.002636569 -0.008401293 ------------------------------------------------------------------- Cartesian Forces: Max 0.087042133 RMS 0.022378297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018647730 RMS 0.003902081 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02574 0.00307 0.00353 0.00495 0.00815 Eigenvalues --- 0.00818 0.00935 0.00980 0.01086 0.01158 Eigenvalues --- 0.01187 0.01203 0.01247 0.01272 0.01302 Eigenvalues --- 0.01484 0.01719 0.02041 0.02060 0.02863 Eigenvalues --- 0.03314 0.03590 0.03725 0.04736 0.05974 Eigenvalues --- 0.06318 0.06468 0.07634 0.18462 0.23034 Eigenvalues --- 0.23386 0.26438 0.26693 0.28213 0.28681 Eigenvalues --- 0.29738 0.32050 0.32282 0.32487 0.34006 Eigenvalues --- 0.39072 0.39130 Eigenvectors required to have negative eigenvalues: R12 R21 R24 R14 R13 1 0.30208 -0.28377 -0.17689 0.17110 0.16036 R16 R26 R23 R22 D5 1 0.15974 -0.15696 -0.15571 -0.15560 -0.15361 RFO step: Lambda0=9.752729461D-04 Lambda=-3.60076902D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.01407704 RMS(Int)= 0.00040031 Iteration 2 RMS(Cart)= 0.00021539 RMS(Int)= 0.00034038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 -0.00023 0.00000 -0.00005 -0.00005 2.03247 R2 2.62382 -0.01074 0.00000 -0.02108 -0.02112 2.60270 R3 2.62388 -0.01853 0.00000 -0.01584 -0.01481 2.60906 R4 4.71523 0.01630 0.00000 0.14156 0.14117 4.85640 R5 4.92094 0.00153 0.00000 0.04635 0.04658 4.96752 R6 5.01678 0.00259 0.00000 0.03600 0.03625 5.05303 R7 4.84807 0.00251 0.00000 0.04773 0.04757 4.89564 R8 4.94168 0.00298 0.00000 0.04623 0.04632 4.98800 R9 2.02947 -0.00006 0.00000 -0.00078 -0.00115 2.02832 R10 2.02635 -0.00305 0.00000 -0.00209 -0.00209 2.02426 R11 4.77129 0.00509 0.00000 0.07402 0.07407 4.84537 R12 4.11890 -0.00017 0.00000 0.00815 0.00844 4.12734 R13 4.72414 -0.00253 0.00000 -0.00398 -0.00425 4.71989 R14 4.55104 0.00370 0.00000 0.04343 0.04338 4.59442 R15 4.84588 0.00495 0.00000 0.05910 0.05935 4.90523 R16 4.69952 -0.00286 0.00000 -0.00453 -0.00478 4.69474 R17 4.44764 0.00556 0.00000 0.05963 0.05954 4.50718 R18 2.02636 -0.00293 0.00000 -0.00097 -0.00104 2.02533 R19 2.02943 0.00077 0.00000 0.00012 0.00015 2.02958 R20 4.97513 -0.00055 0.00000 0.02141 0.02128 4.99641 R21 4.27749 0.00105 0.00000 -0.05998 -0.05974 4.21775 R22 4.63715 0.00515 0.00000 0.01226 0.01212 4.64927 R23 4.86466 -0.00293 0.00000 -0.05101 -0.05129 4.81337 R24 4.75443 0.00376 0.00000 -0.00795 -0.00811 4.74632 R25 5.05656 0.00092 0.00000 0.02396 0.02410 5.08066 R26 4.85412 -0.00220 0.00000 -0.04873 -0.04899 4.80513 R27 2.03252 -0.00023 0.00000 0.00000 0.00000 2.03252 R28 2.62382 -0.01134 0.00000 -0.02141 -0.02116 2.60266 R29 2.62388 -0.01865 0.00000 -0.01602 -0.01540 2.60848 R30 2.02947 0.00023 0.00000 -0.00049 -0.00076 2.02871 R31 2.02635 -0.00228 0.00000 -0.00117 -0.00121 2.02514 R32 2.02636 -0.00343 0.00000 -0.00196 -0.00196 2.02440 R33 2.02943 0.00058 0.00000 0.00009 -0.00001 2.02942 A1 2.05678 0.00095 0.00000 0.00491 0.00487 2.06166 A2 2.05690 0.00152 0.00000 0.00320 0.00315 2.06006 A3 2.05292 -0.00091 0.00000 0.00454 0.00462 2.05754 A4 1.76838 0.00138 0.00000 0.01584 0.01581 1.78419 A5 1.35795 0.00155 0.00000 0.01919 0.01922 1.37717 A6 1.76915 0.00170 0.00000 0.01540 0.01541 1.78456 A7 1.35236 0.00186 0.00000 0.01922 0.01924 1.37160 A8 2.16950 -0.00247 0.00000 -0.00810 -0.00966 2.15983 A9 1.86627 -0.00725 0.00000 -0.02958 -0.02968 1.83659 A10 2.09104 -0.00646 0.00000 -0.03326 -0.03343 2.05761 A11 1.94329 -0.00646 0.00000 -0.05245 -0.05256 1.89073 A12 2.17379 -0.00565 0.00000 -0.05709 -0.05719 2.11661 A13 0.85935 -0.00301 0.00000 -0.01845 -0.01841 0.84094 A14 0.86741 -0.00431 0.00000 -0.01981 -0.01966 0.84775 A15 0.98975 -0.00734 0.00000 -0.02021 -0.02024 0.96950 A16 1.10356 -0.00592 0.00000 -0.02130 -0.02135 1.08222 A17 1.10283 -0.00587 0.00000 -0.01930 -0.01934 1.08349 A18 1.02259 -0.00495 0.00000 -0.01911 -0.01918 1.00340 A19 2.11435 0.00242 0.00000 0.00211 0.00182 2.11617 A20 2.11913 -0.00043 0.00000 0.00131 0.00058 2.11971 A21 2.04843 0.00253 0.00000 0.01861 0.01877 2.06720 A22 2.04970 -0.00199 0.00000 -0.00342 -0.00361 2.04610 A23 2.07012 -0.00138 0.00000 -0.00592 -0.00614 2.06398 A24 1.37373 -0.00143 0.00000 -0.00166 -0.00175 1.37198 A25 2.07404 0.00035 0.00000 0.01434 0.01423 2.08827 A26 1.25695 0.00241 0.00000 0.02729 0.02731 1.28426 A27 1.28550 0.00359 0.00000 0.02510 0.02508 1.31058 A28 0.88435 -0.00173 0.00000 -0.01043 -0.01056 0.87379 A29 0.90153 -0.00400 0.00000 -0.01737 -0.01731 0.88422 A30 0.76515 -0.00112 0.00000 -0.00454 -0.00467 0.76048 A31 2.11911 -0.00173 0.00000 -0.00054 -0.00223 2.11687 A32 2.11432 0.00483 0.00000 0.00417 0.00316 2.11748 A33 1.94701 0.00328 0.00000 0.04513 0.04523 1.99224 A34 2.04975 -0.00310 0.00000 -0.00362 -0.00422 2.04553 A35 2.13706 -0.00200 0.00000 0.01984 0.01960 2.15666 A36 1.37070 0.00273 0.00000 0.02256 0.02259 1.39330 A37 1.34665 0.00077 0.00000 0.02254 0.02253 1.36917 A38 1.38703 -0.00234 0.00000 0.00425 0.00410 1.39113 A39 2.06305 -0.00181 0.00000 0.00800 0.00776 2.07081 A40 0.87089 -0.00529 0.00000 -0.00699 -0.00727 0.86363 A41 0.85111 -0.00223 0.00000 -0.00036 -0.00055 0.85056 A42 0.74538 -0.00134 0.00000 0.00305 0.00283 0.74821 A43 0.87750 -0.00365 0.00000 -0.02321 -0.02296 0.85455 A44 0.85503 -0.00378 0.00000 -0.01576 -0.01579 0.83923 A45 2.04307 -0.00085 0.00000 0.00502 0.00510 2.04817 A46 0.99154 -0.00721 0.00000 -0.02012 -0.02014 0.97140 A47 1.10656 -0.00578 0.00000 -0.02094 -0.02094 1.08563 A48 1.76600 0.00135 0.00000 0.01546 0.01542 1.78142 A49 1.90218 -0.00577 0.00000 -0.04448 -0.04448 1.85771 A50 1.10852 -0.00605 0.00000 -0.02053 -0.02054 1.08798 A51 1.02824 -0.00510 0.00000 -0.01997 -0.01998 1.00825 A52 1.34176 0.00185 0.00000 0.02128 0.02127 1.36303 A53 2.13857 -0.00526 0.00000 -0.05028 -0.05030 2.08827 A54 1.75542 0.00175 0.00000 0.01636 0.01643 1.77185 A55 1.91713 -0.00801 0.00000 -0.03759 -0.03780 1.87933 A56 1.34888 0.00166 0.00000 0.01797 0.01806 1.36694 A57 2.14209 -0.00718 0.00000 -0.04098 -0.04118 2.10091 A58 2.05678 0.00113 0.00000 0.00471 0.00473 2.06151 A59 2.05690 0.00141 0.00000 0.00270 0.00271 2.05962 A60 2.16950 -0.00254 0.00000 -0.00741 -0.00905 2.16044 A61 0.87098 -0.00154 0.00000 -0.00856 -0.00873 0.86225 A62 0.89257 -0.00368 0.00000 -0.01517 -0.01520 0.87738 A63 2.11076 -0.00014 0.00000 0.00900 0.00883 2.11959 A64 0.77545 -0.00124 0.00000 -0.00541 -0.00558 0.76987 A65 2.08692 -0.00132 0.00000 -0.00577 -0.00606 2.08085 A66 1.30638 0.00175 0.00000 0.02005 0.02007 1.32645 A67 1.99145 0.00363 0.00000 0.02853 0.02867 2.02012 A68 1.38205 -0.00147 0.00000 -0.00123 -0.00138 1.38067 A69 1.33218 0.00279 0.00000 0.01803 0.01798 1.35015 A70 2.11435 0.00339 0.00000 0.00511 0.00474 2.11909 A71 2.11913 -0.00063 0.00000 0.00004 -0.00075 2.11839 A72 2.04970 -0.00276 0.00000 -0.00514 -0.00538 2.04432 A73 0.87430 -0.00547 0.00000 -0.00774 -0.00797 0.86632 A74 0.86427 -0.00246 0.00000 -0.00205 -0.00226 0.86201 A75 2.08821 -0.00161 0.00000 0.02814 0.02794 2.11614 A76 0.73786 -0.00123 0.00000 0.00378 0.00364 0.74150 A77 1.99132 0.00256 0.00000 0.03631 0.03641 2.02773 A78 1.31706 0.00329 0.00000 0.03153 0.03162 1.34868 A79 1.39714 -0.00269 0.00000 0.00268 0.00255 1.39969 A80 1.28817 0.00137 0.00000 0.03198 0.03200 1.32017 A81 2.07013 -0.00222 0.00000 0.00654 0.00633 2.07647 A82 2.11911 -0.00149 0.00000 0.00053 -0.00128 2.11783 A83 2.11432 0.00448 0.00000 0.00197 0.00114 2.11547 A84 2.04975 -0.00299 0.00000 -0.00250 -0.00306 2.04670 D1 3.14159 -0.00129 0.00000 -0.01731 -0.01723 3.12436 D2 0.00000 0.00562 0.00000 0.03682 0.03701 0.03701 D3 -1.51558 -0.00020 0.00000 -0.00650 -0.00648 -1.52207 D4 0.00000 -0.00813 0.00000 -0.08024 -0.08003 -0.08003 D5 3.14159 -0.00121 0.00000 -0.02611 -0.02579 3.11580 D6 1.62601 -0.00703 0.00000 -0.06943 -0.06928 1.55673 D7 -1.16609 -0.00374 0.00000 -0.01602 -0.01609 -1.18218 D8 1.97550 0.00318 0.00000 0.03811 0.03816 2.01366 D9 0.45992 -0.00265 0.00000 -0.00520 -0.00533 0.45458 D10 -1.55062 -0.00186 0.00000 -0.00795 -0.00836 -1.55899 D11 1.59097 0.00505 0.00000 0.04618 0.04588 1.63685 D12 0.07539 -0.00077 0.00000 0.00287 0.00239 0.07777 D13 0.00000 -0.00422 0.00000 -0.06131 -0.06141 -0.06141 D14 3.14159 0.00151 0.00000 0.02808 0.02820 -3.11339 D15 1.56166 0.00048 0.00000 -0.00626 -0.00624 1.55541 D16 3.14159 0.00262 0.00000 0.00162 0.00133 -3.14026 D17 0.00000 0.00835 0.00000 0.09102 0.09094 0.09094 D18 -1.57993 0.00731 0.00000 0.05667 0.05650 -1.52344 D19 -2.03178 -0.00205 0.00000 -0.04348 -0.04399 -2.07577 D20 1.10981 0.00368 0.00000 0.04591 0.04562 1.15544 D21 -0.47012 0.00264 0.00000 0.01157 0.01118 -0.45894 D22 -1.64461 -0.00413 0.00000 -0.05631 -0.05598 -1.70059 D23 1.49698 0.00160 0.00000 0.03308 0.03363 1.53061 D24 -0.08295 0.00056 0.00000 -0.00126 -0.00081 -0.08377 D25 2.43015 0.00107 0.00000 0.00474 0.00464 2.43480 D26 -2.45010 -0.00123 0.00000 0.00302 0.00291 -2.44719 D27 -3.13929 0.00031 0.00000 0.00126 0.00121 -3.13808 D28 1.73181 0.00131 0.00000 0.00415 0.00412 1.73593 D29 3.13474 -0.00098 0.00000 0.00243 0.00239 3.13713 D30 2.44555 0.00056 0.00000 0.00068 0.00068 2.44623 D31 3.13064 -0.00084 0.00000 0.00303 0.00296 3.13360 D32 -1.74961 -0.00314 0.00000 0.00131 0.00123 -1.74838 D33 -2.43880 -0.00160 0.00000 -0.00045 -0.00048 -2.43928 D34 2.52695 0.00053 0.00000 0.00033 0.00033 2.52728 D35 1.50350 -0.00024 0.00000 -0.00341 -0.00335 1.50016 D36 2.08284 -0.00105 0.00000 -0.01228 -0.01237 2.07047 D37 -1.55468 -0.00022 0.00000 -0.01382 -0.01369 -1.56837 D38 -2.57812 -0.00099 0.00000 -0.01756 -0.01737 -2.59549 D39 -1.99879 -0.00180 0.00000 -0.02644 -0.02639 -2.02518 D40 -2.07626 0.00074 0.00000 0.00613 0.00598 -2.07029 D41 -3.09970 -0.00003 0.00000 0.00239 0.00230 -3.09741 D42 -2.52037 -0.00084 0.00000 -0.00648 -0.00673 -2.52710 D43 -2.54145 -0.00048 0.00000 0.00495 0.00464 -2.53681 D44 2.71830 -0.00125 0.00000 0.00121 0.00096 2.71926 D45 -2.98555 -0.00206 0.00000 -0.00766 -0.00806 -2.99362 D46 -1.52492 0.00105 0.00000 0.00804 0.00814 -1.51678 D47 -2.50818 -0.00088 0.00000 -0.00171 -0.00166 -2.50984 D48 -2.07497 0.00126 0.00000 0.01057 0.01075 -2.06422 D49 2.59406 0.00237 0.00000 0.00796 0.00834 2.60241 D50 1.61080 0.00044 0.00000 -0.00179 -0.00146 1.60935 D51 2.04402 0.00258 0.00000 0.01050 0.01095 2.05497 D52 3.07971 0.00144 0.00000 0.00146 0.00176 3.08148 D53 2.09645 -0.00049 0.00000 -0.00829 -0.00804 2.08841 D54 2.52967 0.00165 0.00000 0.00400 0.00437 2.53404 D55 -2.74559 0.00258 0.00000 0.00233 0.00267 -2.74292 D56 2.55433 0.00066 0.00000 -0.00742 -0.00713 2.54720 D57 2.98754 0.00279 0.00000 0.00486 0.00528 2.99283 D58 -2.53691 -0.00073 0.00000 -0.00592 -0.00602 -2.54293 D59 -2.98882 -0.00214 0.00000 -0.00939 -0.00964 -2.99846 D60 2.08106 -0.00099 0.00000 -0.01297 -0.01304 2.06803 D61 -2.02279 -0.00137 0.00000 -0.02260 -0.02266 -2.04545 D62 -2.10146 0.00088 0.00000 0.00808 0.00804 -2.09342 D63 -2.55337 -0.00052 0.00000 0.00461 0.00442 -2.54895 D64 2.51651 0.00063 0.00000 0.00102 0.00102 2.51754 D65 -1.58734 0.00025 0.00000 -0.00861 -0.00860 -1.59594 D66 -3.10088 -0.00017 0.00000 0.00184 0.00181 -3.09907 D67 2.73040 -0.00157 0.00000 -0.00163 -0.00180 2.72860 D68 1.51709 -0.00042 0.00000 -0.00522 -0.00520 1.51189 D69 -2.58676 -0.00081 0.00000 -0.01484 -0.01483 -2.60158 D70 1.96911 0.00001 0.00000 0.01340 0.01310 1.98221 D71 1.00218 -0.00006 0.00000 -0.01184 -0.01163 0.99055 D72 2.51033 0.00177 0.00000 0.00612 0.00663 2.51696 D73 2.98296 0.00268 0.00000 0.00461 0.00517 2.98813 D74 -2.08818 0.00147 0.00000 0.01198 0.01220 -2.07599 D75 2.01460 0.00299 0.00000 0.01520 0.01562 2.03022 D76 3.07783 0.00138 0.00000 0.00149 0.00175 3.07958 D77 -2.73273 0.00229 0.00000 -0.00003 0.00030 -2.73243 D78 -1.52068 0.00108 0.00000 0.00735 0.00732 -1.51336 D79 2.58210 0.00260 0.00000 0.01056 0.01075 2.59284 D80 2.07670 -0.00037 0.00000 -0.00645 -0.00610 2.07060 D81 2.54933 0.00054 0.00000 -0.00796 -0.00756 2.54177 D82 -2.52181 -0.00067 0.00000 -0.00059 -0.00053 -2.52234 D83 1.58097 0.00085 0.00000 0.00263 0.00289 1.58386 D84 -1.93422 -0.00079 0.00000 -0.02403 -0.02379 -1.95802 D85 -0.99458 -0.00152 0.00000 0.01834 0.01788 -0.97670 D86 0.45411 -0.00243 0.00000 -0.00433 -0.00427 0.44984 D87 -1.14685 -0.00440 0.00000 -0.02279 -0.02280 -1.16966 D88 1.99474 0.00295 0.00000 0.03523 0.03536 2.03010 D89 0.07383 -0.00052 0.00000 0.00329 0.00294 0.07676 D90 -1.52714 -0.00250 0.00000 -0.01517 -0.01559 -1.54273 D91 1.61445 0.00485 0.00000 0.04285 0.04258 1.65703 D92 -1.54063 0.00053 0.00000 -0.00062 -0.00052 -1.54115 D93 3.14159 -0.00144 0.00000 -0.01908 -0.01905 3.12254 D94 0.00000 0.00591 0.00000 0.03894 0.03912 0.03912 D95 1.60097 -0.00648 0.00000 -0.06303 -0.06283 1.53814 D96 0.00000 -0.00845 0.00000 -0.08148 -0.08135 -0.08135 D97 3.14159 -0.00110 0.00000 -0.02346 -0.02319 3.11841 D98 -0.47573 0.00262 0.00000 0.01051 0.01042 -0.46532 D99 -1.99744 -0.00236 0.00000 -0.05034 -0.05068 -2.04811 D100 1.14415 0.00297 0.00000 0.03760 0.03740 1.18155 D101 -0.08155 0.00054 0.00000 -0.00263 -0.00200 -0.08355 D102 -1.60326 -0.00444 0.00000 -0.06348 -0.06309 -1.66635 D103 1.53834 0.00089 0.00000 0.02445 0.02498 1.56332 D104 1.52171 0.00098 0.00000 -0.00067 -0.00053 1.52117 D105 0.00000 -0.00400 0.00000 -0.06151 -0.06163 -0.06163 D106 -3.14159 0.00133 0.00000 0.02642 0.02645 -3.11515 D107 -1.61988 0.00799 0.00000 0.06174 0.06171 -1.55818 D108 3.14159 0.00302 0.00000 0.00089 0.00062 -3.14098 D109 0.00000 0.00835 0.00000 0.08883 0.08869 0.08869 Item Value Threshold Converged? Maximum Force 0.018648 0.000450 NO RMS Force 0.003902 0.000300 NO Maximum Displacement 0.083359 0.001800 NO RMS Displacement 0.014153 0.001200 NO Predicted change in Energy=-1.653140D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215489 -2.047082 3.207953 2 1 0 0.227553 -0.972898 3.155422 3 6 0 1.416606 -2.715023 3.117972 4 1 0 1.464426 -3.785492 3.180162 5 1 0 2.344711 -2.187026 3.032597 6 6 0 -1.009324 -2.679004 3.289931 7 1 0 -1.920926 -2.119457 3.357393 8 1 0 -1.082020 -3.747501 3.370653 9 6 0 0.123351 -3.357643 0.999263 10 1 0 0.108284 -4.431270 1.061965 11 6 0 1.346762 -2.728346 0.935037 12 1 0 1.423218 -1.660613 0.853803 13 1 0 2.260964 -3.287004 0.910955 14 6 0 -1.082122 -2.687864 1.059200 15 1 0 -2.011993 -3.217489 1.108715 16 1 0 -1.128968 -1.618090 0.977358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075535 0.000000 3 C 1.377289 2.109561 0.000000 4 H 2.140721 3.072646 1.073340 0.000000 5 H 2.141010 2.443676 1.071191 1.830784 0.000000 6 C 1.380656 2.111576 2.432283 2.712159 3.399679 7 H 2.142858 2.443635 3.398697 3.777260 4.278519 8 H 2.145094 3.075667 2.715325 2.553844 3.780457 9 C 2.569897 3.216657 2.564059 2.595739 3.230980 10 H 3.209534 4.044394 2.980667 2.596711 3.731170 11 C 2.628697 3.043737 2.184093 2.484350 2.385097 12 H 2.673946 2.683284 2.497656 3.150993 2.423510 13 H 3.316260 3.811493 2.431261 2.456067 2.391303 14 C 2.590663 3.008404 3.237734 3.491157 3.986016 15 H 3.276938 3.773958 4.005605 4.086442 4.872786 16 H 2.639536 2.645823 3.502205 4.034312 4.076045 6 7 8 9 10 6 C 0.000000 7 H 1.071757 0.000000 8 H 1.074005 1.831521 0.000000 9 C 2.643986 3.357521 2.688569 0.000000 10 H 3.046853 3.838119 2.685964 1.075562 0.000000 11 C 3.331531 4.112947 3.587463 1.377270 2.109476 12 H 3.590139 4.202594 4.118963 2.142597 3.073911 13 H 4.089496 4.983616 4.175850 2.140603 2.442577 14 C 2.231936 2.511646 2.542764 1.380349 2.111052 15 H 2.460287 2.504100 2.502424 2.142736 2.443568 16 H 2.547126 2.557955 3.203820 2.143555 3.074400 11 12 13 14 15 11 C 0.000000 12 H 1.073544 0.000000 13 H 1.071656 1.830364 0.000000 14 C 2.432392 2.715541 3.399585 0.000000 15 H 3.398626 3.780147 4.278096 1.071267 0.000000 16 H 2.713613 2.555528 3.779064 1.073922 1.831684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673371 -1.027024 0.384766 2 1 0 -0.776085 -1.192930 1.442453 3 6 0 0.444283 -1.527664 -0.245417 4 1 0 0.589831 -1.404844 -1.301726 5 1 0 1.178621 -2.096891 0.287666 6 6 0 -1.633726 -0.263596 -0.248565 7 1 0 -2.488479 0.107208 0.281119 8 1 0 -1.597077 -0.085934 -1.307140 9 6 0 0.672391 1.022387 -0.385435 10 1 0 0.766840 1.181867 -1.444906 11 6 0 1.621926 0.246187 0.241279 12 1 0 1.588730 0.066893 1.299225 13 1 0 2.454182 -0.160686 -0.297469 14 6 0 -0.432089 1.549032 0.253416 15 1 0 -1.147397 2.148021 -0.273043 16 1 0 -0.565652 1.441360 1.313547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4698368 4.0946116 2.5178354 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 232.1256885425 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) = -231.578977357 A.U. after 14 cycles Convg = 0.3263D-08 -V/T = 2.0013 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 -0.000699133 0.003727777 0.069111476 2 1 -0.000098799 -0.000113758 0.000066767 3 6 -0.007443447 0.011078062 -0.031423514 4 1 0.001622740 0.002240376 0.010228797 5 1 0.001486315 0.000667927 0.013028947 6 6 0.013907079 0.013504923 -0.030945636 7 1 0.000408530 0.000182390 0.007297435 8 1 0.000302991 0.002464815 0.007685975 9 6 -0.012207230 -0.003886547 -0.069487988 10 1 0.000140766 0.000114909 -0.000097257 11 6 -0.007946552 -0.009853592 0.035023291 12 1 -0.000279981 -0.002215558 -0.009501195 13 1 -0.000285915 -0.000520533 -0.010806176 14 6 0.013024842 -0.014357824 0.026796164 15 1 -0.000835444 -0.000480435 -0.009339986 16 1 -0.001096762 -0.002552933 -0.007637100 ------------------------------------------------------------------- Cartesian Forces: Max 0.069487988 RMS 0.017989129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012703436 RMS 0.002687652 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 --- -0.02566 0.00307 0.00375 0.00495 0.00815 Eigenvalues --- 0.00819 0.00935 0.00979 0.01094 0.01157 Eigenvalues --- 0.01182 0.01202 0.01247 0.01275 0.01300 Eigenvalues --- 0.01484 0.01717 0.02039 0.02059 0.02809 Eigenvalues --- 0.03310 0.03587 0.03720 0.04735 0.05968 Eigenvalues --- 0.06307 0.06459 0.07613 0.18441 0.23027 Eigenvalues --- 0.23378 0.26432 0.26687 0.28179 0.28670 Eigenvalues --- 0.29744 0.32042 0.32268 0.32474 0.34019 Eigenvalues --- 0.39072 0.39129 Eigenvectors required to have negative eigenvalues: R12 R21 R24 R14 R13 1 -0.30407 0.28400 0.17765 -0.17262 -0.16071 R16 R22 R26 R23 D5 1 -0.16022 0.15693 0.15634 0.15535 0.15301 RFO step: Lambda0=2.922184878D-04 Lambda=-2.79174012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.01391350 RMS(Int)= 0.00044730 Iteration 2 RMS(Cart)= 0.00023801 RMS(Int)= 0.00038534 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00038534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03247 -0.00012 0.00000 -0.00008 -0.00008 2.03239 R2 2.60270 -0.00510 0.00000 -0.00807 -0.00793 2.59477 R3 2.60906 -0.00962 0.00000 -0.00513 -0.00416 2.60490 R4 4.85640 0.01270 0.00000 0.13960 0.13943 4.99584 R5 4.96752 0.00230 0.00000 0.03990 0.03997 5.00749 R6 5.05303 0.00259 0.00000 0.03608 0.03644 5.08947 R7 4.89564 0.00326 0.00000 0.04871 0.04851 4.94416 R8 4.98800 0.00309 0.00000 0.04826 0.04853 5.03653 R9 2.02832 -0.00003 0.00000 -0.00080 -0.00106 2.02726 R10 2.02426 -0.00151 0.00000 -0.00037 -0.00026 2.02399 R11 4.84537 0.00494 0.00000 0.06758 0.06757 4.91293 R12 4.12734 -0.00079 0.00000 -0.01673 -0.01661 4.11073 R13 4.71989 -0.00201 0.00000 -0.01616 -0.01645 4.70344 R14 4.59442 0.00273 0.00000 0.03320 0.03299 4.62741 R15 4.90523 0.00458 0.00000 0.06193 0.06227 4.96750 R16 4.69474 -0.00216 0.00000 -0.01561 -0.01592 4.67882 R17 4.50718 0.00427 0.00000 0.05224 0.05200 4.55918 R18 2.02533 -0.00141 0.00000 0.00027 0.00027 2.02560 R19 2.02958 0.00038 0.00000 -0.00029 -0.00030 2.02928 R20 4.99641 0.00097 0.00000 0.02293 0.02275 5.01916 R21 4.21775 -0.00041 0.00000 -0.06269 -0.06267 4.15507 R22 4.64927 0.00351 0.00000 0.01387 0.01364 4.66291 R23 4.81337 -0.00268 0.00000 -0.05146 -0.05179 4.76158 R24 4.74632 0.00221 0.00000 -0.00781 -0.00805 4.73827 R25 5.08066 0.00136 0.00000 0.02543 0.02580 5.10645 R26 4.80513 -0.00227 0.00000 -0.04952 -0.04978 4.75535 R27 2.03252 -0.00012 0.00000 -0.00005 -0.00005 2.03247 R28 2.60266 -0.00545 0.00000 -0.00797 -0.00747 2.59520 R29 2.60848 -0.00960 0.00000 -0.00537 -0.00480 2.60368 R30 2.02871 0.00014 0.00000 -0.00063 -0.00081 2.02790 R31 2.02514 -0.00110 0.00000 0.00003 0.00008 2.02522 R32 2.02440 -0.00168 0.00000 -0.00015 -0.00008 2.02432 R33 2.02942 0.00028 0.00000 -0.00032 -0.00043 2.02899 A1 2.06166 0.00052 0.00000 0.00365 0.00365 2.06531 A2 2.06006 0.00086 0.00000 0.00271 0.00276 2.06282 A3 2.05754 -0.00022 0.00000 0.00871 0.00869 2.06623 A4 1.78419 0.00122 0.00000 0.01851 0.01849 1.80268 A5 1.37717 0.00140 0.00000 0.02154 0.02158 1.39875 A6 1.78456 0.00138 0.00000 0.01838 0.01835 1.80291 A7 1.37160 0.00160 0.00000 0.02236 0.02236 1.39396 A8 2.15983 -0.00167 0.00000 -0.00970 -0.01145 2.14838 A9 1.83659 -0.00476 0.00000 -0.03141 -0.03150 1.80508 A10 2.05761 -0.00453 0.00000 -0.03661 -0.03679 2.02081 A11 1.89073 -0.00471 0.00000 -0.04943 -0.04954 1.84119 A12 2.11661 -0.00448 0.00000 -0.05559 -0.05570 2.06090 A13 0.84094 -0.00197 0.00000 -0.01654 -0.01659 0.82436 A14 0.84775 -0.00273 0.00000 -0.01833 -0.01828 0.82947 A15 0.96950 -0.00412 0.00000 -0.01476 -0.01490 0.95460 A16 1.08222 -0.00345 0.00000 -0.01698 -0.01712 1.06510 A17 1.08349 -0.00343 0.00000 -0.01591 -0.01603 1.06747 A18 1.00340 -0.00296 0.00000 -0.01656 -0.01671 0.98669 A19 2.11617 0.00101 0.00000 -0.00104 -0.00166 2.11451 A20 2.11971 -0.00023 0.00000 -0.00019 -0.00149 2.11822 A21 2.06720 0.00215 0.00000 0.02377 0.02387 2.09107 A22 2.04610 -0.00104 0.00000 -0.00214 -0.00258 2.04352 A23 2.06398 -0.00065 0.00000 0.00166 0.00148 2.06547 A24 1.37198 -0.00060 0.00000 0.00390 0.00388 1.37586 A25 2.08827 0.00110 0.00000 0.02614 0.02601 2.11427 A26 1.28426 0.00235 0.00000 0.03503 0.03511 1.31937 A27 1.31058 0.00280 0.00000 0.03226 0.03236 1.34293 A28 0.87379 -0.00104 0.00000 -0.00719 -0.00740 0.86639 A29 0.88422 -0.00227 0.00000 -0.01249 -0.01258 0.87164 A30 0.76048 -0.00058 0.00000 -0.00197 -0.00213 0.75835 A31 2.11687 -0.00106 0.00000 -0.00254 -0.00435 2.11252 A32 2.11748 0.00236 0.00000 -0.00092 -0.00201 2.11547 A33 1.99224 0.00306 0.00000 0.04540 0.04544 2.03768 A34 2.04553 -0.00169 0.00000 -0.00340 -0.00408 2.04145 A35 2.15666 -0.00057 0.00000 0.02287 0.02267 2.17933 A36 1.39330 0.00194 0.00000 0.02347 0.02358 1.41688 A37 1.36917 0.00102 0.00000 0.02478 0.02483 1.39400 A38 1.39113 -0.00122 0.00000 0.00635 0.00632 1.39746 A39 2.07081 -0.00095 0.00000 0.00921 0.00909 2.07990 A40 0.86363 -0.00293 0.00000 -0.00530 -0.00560 0.85802 A41 0.85056 -0.00122 0.00000 0.00035 0.00013 0.85069 A42 0.74821 -0.00067 0.00000 0.00299 0.00276 0.75096 A43 0.85455 -0.00238 0.00000 -0.02068 -0.02054 0.83401 A44 0.83923 -0.00241 0.00000 -0.01497 -0.01508 0.82416 A45 2.04817 -0.00018 0.00000 0.00931 0.00929 2.05746 A46 0.97140 -0.00407 0.00000 -0.01486 -0.01499 0.95641 A47 1.08563 -0.00338 0.00000 -0.01692 -0.01703 1.06859 A48 1.78142 0.00118 0.00000 0.01816 0.01810 1.79952 A49 1.85771 -0.00408 0.00000 -0.04139 -0.04141 1.81630 A50 1.08798 -0.00356 0.00000 -0.01683 -0.01693 1.07105 A51 1.00825 -0.00306 0.00000 -0.01721 -0.01733 0.99093 A52 1.36303 0.00160 0.00000 0.02365 0.02363 1.38666 A53 2.08827 -0.00405 0.00000 -0.04840 -0.04846 2.03981 A54 1.77185 0.00146 0.00000 0.01974 0.01976 1.79161 A55 1.87933 -0.00548 0.00000 -0.04023 -0.04040 1.83893 A56 1.36694 0.00150 0.00000 0.02154 0.02162 1.38856 A57 2.10091 -0.00521 0.00000 -0.04518 -0.04539 2.05553 A58 2.06151 0.00061 0.00000 0.00331 0.00338 2.06489 A59 2.05962 0.00081 0.00000 0.00272 0.00279 2.06241 A60 2.16044 -0.00172 0.00000 -0.00934 -0.01118 2.14926 A61 0.86225 -0.00087 0.00000 -0.00510 -0.00532 0.85692 A62 0.87738 -0.00205 0.00000 -0.01071 -0.01087 0.86650 A63 2.11959 0.00062 0.00000 0.01916 0.01898 2.13857 A64 0.76987 -0.00068 0.00000 -0.00325 -0.00346 0.76641 A65 2.08085 -0.00064 0.00000 0.00123 0.00103 2.08189 A66 1.32645 0.00173 0.00000 0.02597 0.02604 1.35249 A67 2.02012 0.00306 0.00000 0.03389 0.03396 2.05408 A68 1.38067 -0.00062 0.00000 0.00435 0.00430 1.38497 A69 1.35015 0.00211 0.00000 0.02386 0.02391 1.37406 A70 2.11909 0.00156 0.00000 0.00041 -0.00032 2.11878 A71 2.11839 -0.00037 0.00000 -0.00107 -0.00239 2.11600 A72 2.04432 -0.00149 0.00000 -0.00305 -0.00349 2.04083 A73 0.86632 -0.00306 0.00000 -0.00597 -0.00624 0.86008 A74 0.86201 -0.00142 0.00000 -0.00167 -0.00194 0.86007 A75 2.11614 -0.00014 0.00000 0.03183 0.03168 2.14782 A76 0.74150 -0.00058 0.00000 0.00399 0.00385 0.74535 A77 2.02773 0.00238 0.00000 0.03651 0.03659 2.06432 A78 1.34868 0.00250 0.00000 0.03319 0.03336 1.38204 A79 1.39969 -0.00143 0.00000 0.00473 0.00470 1.40439 A80 1.32017 0.00163 0.00000 0.03515 0.03525 1.35542 A81 2.07647 -0.00119 0.00000 0.00796 0.00783 2.08430 A82 2.11783 -0.00092 0.00000 -0.00191 -0.00385 2.11398 A83 2.11547 0.00216 0.00000 -0.00206 -0.00299 2.11248 A84 2.04670 -0.00161 0.00000 -0.00272 -0.00338 2.04332 D1 3.12436 -0.00140 0.00000 -0.02718 -0.02707 3.09729 D2 0.03701 0.00457 0.00000 0.04847 0.04862 0.08563 D3 -1.52207 -0.00022 0.00000 -0.00738 -0.00746 -1.52952 D4 -0.08003 -0.00691 0.00000 -0.09097 -0.09057 -0.17060 D5 3.11580 -0.00094 0.00000 -0.01532 -0.01487 3.10093 D6 1.55673 -0.00573 0.00000 -0.07117 -0.07095 1.48578 D7 -1.18218 -0.00272 0.00000 -0.02423 -0.02427 -1.20645 D8 2.01366 0.00325 0.00000 0.05141 0.05142 2.06508 D9 0.45458 -0.00154 0.00000 -0.00443 -0.00466 0.44993 D10 -1.55899 -0.00159 0.00000 -0.01720 -0.01759 -1.57658 D11 1.63685 0.00438 0.00000 0.05845 0.05810 1.69495 D12 0.07777 -0.00041 0.00000 0.00260 0.00202 0.07980 D13 -0.06141 -0.00378 0.00000 -0.06000 -0.06005 -0.12146 D14 -3.11339 0.00159 0.00000 0.03312 0.03309 -3.08030 D15 1.55541 0.00009 0.00000 -0.00300 -0.00295 1.55247 D16 -3.14026 0.00174 0.00000 0.00370 0.00333 -3.13693 D17 0.09094 0.00711 0.00000 0.09683 0.09647 0.18741 D18 -1.52344 0.00560 0.00000 0.06070 0.06043 -1.46301 D19 -2.07577 -0.00237 0.00000 -0.04867 -0.04899 -2.12475 D20 1.15544 0.00300 0.00000 0.04445 0.04415 1.19959 D21 -0.45894 0.00149 0.00000 0.00833 0.00811 -0.45083 D22 -1.70059 -0.00358 0.00000 -0.05785 -0.05752 -1.75811 D23 1.53061 0.00179 0.00000 0.03527 0.03562 1.56623 D24 -0.08377 0.00028 0.00000 -0.00085 -0.00042 -0.08418 D25 2.43480 0.00053 0.00000 0.00250 0.00245 2.43724 D26 -2.44719 -0.00057 0.00000 0.00286 0.00279 -2.44440 D27 -3.13808 0.00016 0.00000 0.00011 0.00008 -3.13800 D28 1.73593 0.00055 0.00000 0.00146 0.00145 1.73737 D29 3.13713 -0.00055 0.00000 0.00182 0.00179 3.13892 D30 2.44623 0.00018 0.00000 -0.00093 -0.00092 2.44531 D31 3.13360 -0.00047 0.00000 0.00213 0.00209 3.13569 D32 -1.74838 -0.00156 0.00000 0.00249 0.00243 -1.74596 D33 -2.43928 -0.00083 0.00000 -0.00026 -0.00028 -2.43956 D34 2.52728 0.00022 0.00000 -0.00221 -0.00224 2.52504 D35 1.50016 -0.00024 0.00000 -0.00534 -0.00529 1.49487 D36 2.07047 -0.00094 0.00000 -0.01339 -0.01356 2.05691 D37 -1.56837 -0.00045 0.00000 -0.01343 -0.01350 -1.58187 D38 -2.59549 -0.00091 0.00000 -0.01656 -0.01655 -2.61205 D39 -2.02518 -0.00161 0.00000 -0.02460 -0.02482 -2.05000 D40 -2.07029 0.00053 0.00000 0.00585 0.00565 -2.06464 D41 -3.09741 0.00006 0.00000 0.00271 0.00259 -3.09481 D42 -2.52710 -0.00064 0.00000 -0.00533 -0.00567 -2.53277 D43 -2.53681 -0.00010 0.00000 0.00565 0.00534 -2.53147 D44 2.71926 -0.00056 0.00000 0.00252 0.00229 2.72154 D45 -2.99362 -0.00126 0.00000 -0.00552 -0.00598 -2.99960 D46 -1.51678 0.00079 0.00000 0.00906 0.00918 -1.50760 D47 -2.50984 -0.00049 0.00000 -0.00008 -0.00003 -2.50987 D48 -2.06422 0.00106 0.00000 0.01253 0.01272 -2.05150 D49 2.60241 0.00166 0.00000 0.01020 0.01065 2.61306 D50 1.60935 0.00039 0.00000 0.00107 0.00144 1.61079 D51 2.05497 0.00194 0.00000 0.01367 0.01419 2.06916 D52 3.08148 0.00080 0.00000 0.00075 0.00104 3.08251 D53 2.08841 -0.00048 0.00000 -0.00838 -0.00817 2.08024 D54 2.53404 0.00107 0.00000 0.00422 0.00457 2.53861 D55 -2.74292 0.00142 0.00000 0.00153 0.00186 -2.74106 D56 2.54720 0.00014 0.00000 -0.00761 -0.00735 2.53986 D57 2.99283 0.00169 0.00000 0.00499 0.00540 2.99822 D58 -2.54293 -0.00051 0.00000 -0.00411 -0.00431 -2.54724 D59 -2.99846 -0.00129 0.00000 -0.00675 -0.00705 -3.00550 D60 2.06803 -0.00091 0.00000 -0.01396 -0.01408 2.05394 D61 -2.04545 -0.00128 0.00000 -0.02077 -0.02105 -2.06650 D62 -2.09342 0.00072 0.00000 0.00883 0.00875 -2.08467 D63 -2.54895 -0.00007 0.00000 0.00619 0.00601 -2.54293 D64 2.51754 0.00031 0.00000 -0.00101 -0.00102 2.51651 D65 -1.59594 -0.00005 0.00000 -0.00782 -0.00799 -1.60393 D66 -3.09907 0.00000 0.00000 0.00248 0.00240 -3.09666 D67 2.72860 -0.00079 0.00000 -0.00015 -0.00034 2.72826 D68 1.51189 -0.00041 0.00000 -0.00736 -0.00737 1.50452 D69 -2.60158 -0.00077 0.00000 -0.01417 -0.01434 -2.61592 D70 1.98221 0.00049 0.00000 0.01604 0.01567 1.99789 D71 0.99055 -0.00063 0.00000 -0.01730 -0.01701 0.97354 D72 2.51696 0.00124 0.00000 0.00685 0.00734 2.52429 D73 2.98813 0.00166 0.00000 0.00501 0.00557 2.99370 D74 -2.07599 0.00120 0.00000 0.01402 0.01425 -2.06173 D75 2.03022 0.00229 0.00000 0.01864 0.01913 2.04935 D76 3.07958 0.00077 0.00000 0.00075 0.00100 3.08058 D77 -2.73243 0.00120 0.00000 -0.00108 -0.00076 -2.73320 D78 -1.51336 0.00074 0.00000 0.00793 0.00792 -1.50545 D79 2.59284 0.00183 0.00000 0.01254 0.01279 2.60563 D80 2.07060 -0.00031 0.00000 -0.00593 -0.00561 2.06499 D81 2.54177 0.00011 0.00000 -0.00777 -0.00737 2.53440 D82 -2.52234 -0.00035 0.00000 0.00124 0.00130 -2.52104 D83 1.58386 0.00074 0.00000 0.00586 0.00618 1.59004 D84 -1.95802 -0.00115 0.00000 -0.02431 -0.02408 -1.98209 D85 -0.97670 -0.00036 0.00000 0.01968 0.01922 -0.95748 D86 0.44984 -0.00136 0.00000 -0.00354 -0.00353 0.44631 D87 -1.16966 -0.00331 0.00000 -0.03084 -0.03076 -1.20041 D88 2.03010 0.00302 0.00000 0.04704 0.04716 2.07726 D89 0.07676 -0.00023 0.00000 0.00294 0.00253 0.07929 D90 -1.54273 -0.00218 0.00000 -0.02435 -0.02470 -1.56743 D91 1.65703 0.00415 0.00000 0.05352 0.05322 1.71025 D92 -1.54115 0.00039 0.00000 -0.00142 -0.00141 -1.54256 D93 3.12254 -0.00155 0.00000 -0.02872 -0.02864 3.09391 D94 0.03912 0.00478 0.00000 0.04916 0.04928 0.08840 D95 1.53814 -0.00524 0.00000 -0.06528 -0.06497 1.47317 D96 -0.08135 -0.00719 0.00000 -0.09258 -0.09220 -0.17355 D97 3.11841 -0.00086 0.00000 -0.01470 -0.01428 3.10412 D98 -0.46532 0.00152 0.00000 0.00793 0.00801 -0.45731 D99 -2.04811 -0.00266 0.00000 -0.05581 -0.05596 -2.10408 D100 1.18155 0.00238 0.00000 0.03646 0.03630 1.21785 D101 -0.08355 0.00027 0.00000 -0.00216 -0.00150 -0.08505 D102 -1.66635 -0.00391 0.00000 -0.06591 -0.06547 -1.73182 D103 1.56332 0.00113 0.00000 0.02636 0.02678 1.59010 D104 1.52117 0.00056 0.00000 0.00292 0.00308 1.52425 D105 -0.06163 -0.00363 0.00000 -0.06083 -0.06089 -0.12252 D106 -3.11515 0.00142 0.00000 0.03144 0.03136 -3.08378 D107 -1.55818 0.00620 0.00000 0.06669 0.06653 -1.49164 D108 -3.14098 0.00201 0.00000 0.00294 0.00256 -3.13841 D109 0.08869 0.00706 0.00000 0.09522 0.09482 0.18351 Item Value Threshold Converged? Maximum Force 0.012703 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.086941 0.001800 NO RMS Displacement 0.013968 0.001200 NO Predicted change in Energy=-1.364697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222220 -2.031228 3.241102 2 1 0 0.234437 -0.956566 3.200637 3 6 0 1.414086 -2.701629 3.116988 4 1 0 1.459727 -3.770873 3.191057 5 1 0 2.345863 -2.176474 3.060805 6 6 0 -1.000032 -2.667958 3.269690 7 1 0 -1.911188 -2.111223 3.363569 8 1 0 -1.069305 -3.735197 3.366389 9 6 0 0.117720 -3.373531 0.965940 10 1 0 0.102455 -4.447797 1.015958 11 6 0 1.335890 -2.739843 0.943428 12 1 0 1.409622 -1.673310 0.850398 13 1 0 2.250745 -3.295814 0.893665 14 6 0 -1.079721 -2.700389 1.072604 15 1 0 -2.011846 -3.227991 1.089972 16 1 0 -1.124663 -1.631979 0.976178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075493 0.000000 3 C 1.373093 2.108035 0.000000 4 H 2.135484 3.069488 1.072779 0.000000 5 H 2.136226 2.442509 1.071052 1.828746 0.000000 6 C 1.378456 2.111290 2.419177 2.696854 3.388245 7 H 2.138417 2.442025 3.386270 3.761285 4.268302 8 H 2.141785 3.073761 2.701424 2.535353 3.766480 9 C 2.643682 3.293815 2.599813 2.628690 3.284208 10 H 3.287158 4.120550 3.030480 2.651691 3.791198 11 C 2.649849 3.080304 2.175303 2.475924 2.412616 12 H 2.693231 2.723675 2.488954 3.143401 2.452676 13 H 3.350306 3.854828 2.448718 2.475763 2.440997 14 C 2.616335 3.049009 3.224683 3.476000 3.995254 15 H 3.324251 3.828846 4.015328 4.094031 4.896886 16 H 2.665215 2.692871 3.488906 4.019904 4.084935 6 7 8 9 10 6 C 0.000000 7 H 1.071900 0.000000 8 H 1.073848 1.829225 0.000000 9 C 2.656025 3.385042 2.702219 0.000000 10 H 3.076136 3.876288 2.721276 1.075538 0.000000 11 C 3.297453 4.098263 3.556183 1.373319 2.108016 12 H 3.556506 4.187550 4.089825 2.138484 3.071461 13 H 4.075200 4.982505 4.162950 2.135664 2.440731 14 C 2.198770 2.507384 2.516423 1.377810 2.110493 15 H 2.467504 2.535063 2.515495 2.138133 2.442063 16 H 2.519719 2.558893 3.184289 2.139304 3.071845 11 12 13 14 15 11 C 0.000000 12 H 1.073118 0.000000 13 H 1.071700 1.828081 0.000000 14 C 2.419384 2.702055 3.388001 0.000000 15 H 3.386310 3.765750 4.267647 1.071224 0.000000 16 H 2.698658 2.537741 3.764111 1.073693 1.829562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944729 -0.851445 0.367158 2 1 0 -1.111326 -1.007231 1.418187 3 6 0 0.034929 -1.586691 -0.253380 4 1 0 0.212256 -1.497093 -1.307601 5 1 0 0.570532 -2.353964 0.267747 6 6 0 -1.623535 0.174533 -0.254721 7 1 0 -2.380134 0.730180 0.262759 8 1 0 -1.536703 0.338427 -1.312430 9 6 0 0.943595 0.846460 -0.367966 10 1 0 1.101039 0.998639 -1.420979 11 6 0 1.615841 -0.179635 0.249464 12 1 0 1.529244 -0.349117 1.305570 13 1 0 2.341701 -0.765467 -0.278237 14 6 0 -0.027104 1.596329 0.259569 15 1 0 -0.533470 2.388203 -0.254290 16 1 0 -0.187127 1.520116 1.318532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5005039 4.0556188 2.5058743 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 232.0057098767 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) = -231.592580793 A.U. after 14 cycles Convg = 0.6230D-08 -V/T = 2.0013 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 0.000624148 0.003400136 0.052936484 2 1 -0.000053615 -0.000055941 0.000687628 3 6 -0.003618379 0.008915304 -0.027070805 4 1 0.001555368 0.001749201 0.008760403 5 1 0.001665919 0.000282186 0.010884263 6 6 0.007168710 0.010271119 -0.028264973 7 1 -0.000048679 -0.000203727 0.006247759 8 1 0.000169547 0.002286517 0.006663077 9 6 -0.007765584 -0.003564162 -0.053362112 10 1 0.000096219 0.000055538 -0.000739655 11 6 -0.003886482 -0.008233115 0.029177999 12 1 -0.000201453 -0.001862370 -0.008017947 13 1 0.000111945 -0.000148567 -0.009032612 14 6 0.006505236 -0.010570473 0.025796852 15 1 -0.001202265 -0.000057375 -0.008023376 16 1 -0.001120634 -0.002264271 -0.006642986 ------------------------------------------------------------------- Cartesian Forces: Max 0.053362112 RMS 0.014309662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009534569 RMS 0.001953666 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 --- -0.02568 0.00307 0.00453 0.00494 0.00814 Eigenvalues --- 0.00818 0.00934 0.00986 0.01108 0.01156 Eigenvalues --- 0.01175 0.01201 0.01246 0.01276 0.01308 Eigenvalues --- 0.01482 0.01711 0.02034 0.02057 0.02749 Eigenvalues --- 0.03297 0.03578 0.03706 0.04734 0.05947 Eigenvalues --- 0.06270 0.06431 0.07555 0.18393 0.23007 Eigenvalues --- 0.23355 0.26418 0.26671 0.28067 0.28638 Eigenvalues --- 0.29699 0.32014 0.32220 0.32434 0.33989 Eigenvalues --- 0.39071 0.39127 Eigenvectors required to have negative eigenvalues: R12 R21 R24 R14 R13 1 -0.30566 0.28598 0.17838 -0.17444 -0.16071 R16 R22 R26 R23 R17 1 -0.16058 0.15770 0.15647 0.15580 -0.15404 RFO step: Lambda0=4.281620151D-05 Lambda=-2.13346523D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.01385337 RMS(Int)= 0.00050373 Iteration 2 RMS(Cart)= 0.00026414 RMS(Int)= 0.00042757 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00042757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03239 -0.00008 0.00000 -0.00005 -0.00005 2.03234 R2 2.59477 -0.00212 0.00000 0.00088 0.00114 2.59591 R3 2.60490 -0.00470 0.00000 -0.00020 0.00068 2.60558 R4 4.99584 0.00953 0.00000 0.13269 0.13260 5.12844 R5 5.00749 0.00220 0.00000 0.03188 0.03180 5.03929 R6 5.08947 0.00229 0.00000 0.03573 0.03618 5.12565 R7 4.94416 0.00298 0.00000 0.04598 0.04574 4.98990 R8 5.03653 0.00281 0.00000 0.04958 0.04994 5.08647 R9 2.02726 0.00005 0.00000 -0.00026 -0.00043 2.02682 R10 2.02399 -0.00071 0.00000 0.00083 0.00106 2.02505 R11 4.91293 0.00409 0.00000 0.05874 0.05864 4.97158 R12 4.11073 -0.00113 0.00000 -0.03806 -0.03808 4.07264 R13 4.70344 -0.00162 0.00000 -0.02739 -0.02763 4.67582 R14 4.62741 0.00196 0.00000 0.02437 0.02405 4.65145 R15 4.96750 0.00390 0.00000 0.06337 0.06376 5.03127 R16 4.67882 -0.00166 0.00000 -0.02567 -0.02598 4.65283 R17 4.55918 0.00322 0.00000 0.04507 0.04472 4.60390 R18 2.02560 -0.00056 0.00000 0.00120 0.00125 2.02685 R19 2.02928 0.00020 0.00000 -0.00036 -0.00041 2.02887 R20 5.01916 0.00134 0.00000 0.02218 0.02197 5.04113 R21 4.15507 -0.00133 0.00000 -0.06420 -0.06428 4.09079 R22 4.66291 0.00226 0.00000 0.01315 0.01287 4.67578 R23 4.76158 -0.00239 0.00000 -0.05081 -0.05111 4.71047 R24 4.73827 0.00112 0.00000 -0.00807 -0.00837 4.72990 R25 5.10645 0.00147 0.00000 0.02789 0.02840 5.13486 R26 4.75535 -0.00216 0.00000 -0.04896 -0.04916 4.70619 R27 2.03247 -0.00009 0.00000 -0.00004 -0.00004 2.03243 R28 2.59520 -0.00247 0.00000 0.00070 0.00137 2.59656 R29 2.60368 -0.00449 0.00000 0.00010 0.00059 2.60428 R30 2.02790 0.00014 0.00000 -0.00022 -0.00032 2.02758 R31 2.02522 -0.00049 0.00000 0.00090 0.00105 2.02626 R32 2.02432 -0.00071 0.00000 0.00117 0.00128 2.02560 R33 2.02899 0.00016 0.00000 -0.00029 -0.00042 2.02857 A1 2.06531 0.00025 0.00000 0.00193 0.00198 2.06729 A2 2.06282 0.00043 0.00000 0.00195 0.00209 2.06491 A3 2.06623 0.00011 0.00000 0.01163 0.01153 2.07776 A4 1.80268 0.00106 0.00000 0.02069 0.02064 1.82333 A5 1.39875 0.00121 0.00000 0.02331 0.02334 1.42209 A6 1.80291 0.00111 0.00000 0.02069 0.02061 1.82352 A7 1.39396 0.00131 0.00000 0.02463 0.02460 1.41856 A8 2.14838 -0.00113 0.00000 -0.01048 -0.01229 2.13609 A9 1.80508 -0.00309 0.00000 -0.03224 -0.03229 1.77279 A10 2.02081 -0.00316 0.00000 -0.03863 -0.03878 1.98204 A11 1.84119 -0.00339 0.00000 -0.04547 -0.04558 1.79561 A12 2.06090 -0.00346 0.00000 -0.05261 -0.05276 2.00815 A13 0.82436 -0.00133 0.00000 -0.01512 -0.01522 0.80914 A14 0.82947 -0.00172 0.00000 -0.01718 -0.01718 0.81229 A15 0.95460 -0.00225 0.00000 -0.01082 -0.01102 0.94359 A16 1.06510 -0.00198 0.00000 -0.01353 -0.01372 1.05138 A17 1.06747 -0.00198 0.00000 -0.01318 -0.01336 1.05410 A18 0.98669 -0.00177 0.00000 -0.01428 -0.01449 0.97220 A19 2.11451 0.00024 0.00000 -0.00432 -0.00527 2.10925 A20 2.11822 -0.00016 0.00000 -0.00232 -0.00414 2.11408 A21 2.09107 0.00173 0.00000 0.02744 0.02745 2.11852 A22 2.04352 -0.00062 0.00000 -0.00326 -0.00406 2.03945 A23 2.06547 -0.00020 0.00000 0.00778 0.00768 2.07315 A24 1.37586 -0.00014 0.00000 0.00817 0.00825 1.38412 A25 2.11427 0.00135 0.00000 0.03543 0.03533 2.14961 A26 1.31937 0.00214 0.00000 0.04110 0.04126 1.36063 A27 1.34293 0.00223 0.00000 0.03836 0.03857 1.38151 A28 0.86639 -0.00065 0.00000 -0.00484 -0.00512 0.86127 A29 0.87164 -0.00130 0.00000 -0.00895 -0.00915 0.86249 A30 0.75835 -0.00029 0.00000 -0.00025 -0.00045 0.75790 A31 2.11252 -0.00066 0.00000 -0.00398 -0.00580 2.10672 A32 2.11547 0.00093 0.00000 -0.00511 -0.00626 2.10921 A33 2.03768 0.00263 0.00000 0.04458 0.04461 2.08229 A34 2.04145 -0.00097 0.00000 -0.00510 -0.00585 2.03560 A35 2.17933 0.00020 0.00000 0.02421 0.02402 2.20335 A36 1.41688 0.00140 0.00000 0.02351 0.02365 1.44052 A37 1.39400 0.00108 0.00000 0.02590 0.02597 1.41998 A38 1.39746 -0.00050 0.00000 0.00804 0.00810 1.40556 A39 2.07990 -0.00036 0.00000 0.01030 0.01026 2.09016 A40 0.85802 -0.00153 0.00000 -0.00418 -0.00449 0.85353 A41 0.85069 -0.00062 0.00000 0.00041 0.00015 0.85084 A42 0.75096 -0.00029 0.00000 0.00248 0.00224 0.75320 A43 0.83401 -0.00155 0.00000 -0.01846 -0.01841 0.81561 A44 0.82416 -0.00157 0.00000 -0.01472 -0.01485 0.80930 A45 2.05746 0.00014 0.00000 0.01240 0.01230 2.06976 A46 0.95641 -0.00223 0.00000 -0.01110 -0.01129 0.94512 A47 1.06859 -0.00197 0.00000 -0.01389 -0.01407 1.05453 A48 1.79952 0.00100 0.00000 0.02041 0.02032 1.81985 A49 1.81630 -0.00287 0.00000 -0.03789 -0.03793 1.77837 A50 1.07105 -0.00205 0.00000 -0.01387 -0.01405 1.05700 A51 0.99093 -0.00183 0.00000 -0.01489 -0.01508 0.97584 A52 1.38666 0.00132 0.00000 0.02540 0.02537 1.41203 A53 2.03981 -0.00306 0.00000 -0.04569 -0.04580 1.99401 A54 1.79161 0.00121 0.00000 0.02238 0.02234 1.81396 A55 1.83893 -0.00370 0.00000 -0.04139 -0.04150 1.79743 A56 1.38856 0.00129 0.00000 0.02434 0.02438 1.41295 A57 2.05553 -0.00374 0.00000 -0.04767 -0.04783 2.00769 A58 2.06489 0.00028 0.00000 0.00167 0.00179 2.06668 A59 2.06241 0.00042 0.00000 0.00213 0.00225 2.06466 A60 2.14926 -0.00116 0.00000 -0.01044 -0.01235 2.13691 A61 0.85692 -0.00047 0.00000 -0.00244 -0.00270 0.85422 A62 0.86650 -0.00113 0.00000 -0.00743 -0.00770 0.85880 A63 2.13857 0.00095 0.00000 0.02758 0.02744 2.16602 A64 0.76641 -0.00038 0.00000 -0.00189 -0.00216 0.76425 A65 2.08189 -0.00022 0.00000 0.00671 0.00661 2.08850 A66 1.35249 0.00158 0.00000 0.03092 0.03106 1.38355 A67 2.05408 0.00245 0.00000 0.03744 0.03740 2.09148 A68 1.38497 -0.00014 0.00000 0.00839 0.00848 1.39345 A69 1.37406 0.00165 0.00000 0.02913 0.02929 1.40335 A70 2.11878 0.00051 0.00000 -0.00423 -0.00528 2.11349 A71 2.11600 -0.00025 0.00000 -0.00264 -0.00445 2.11155 A72 2.04083 -0.00085 0.00000 -0.00354 -0.00427 2.03655 A73 0.86008 -0.00165 0.00000 -0.00494 -0.00521 0.85487 A74 0.86007 -0.00081 0.00000 -0.00196 -0.00225 0.85782 A75 2.14782 0.00059 0.00000 0.03287 0.03273 2.18055 A76 0.74535 -0.00022 0.00000 0.00367 0.00351 0.74886 A77 2.06432 0.00205 0.00000 0.03613 0.03620 2.10051 A78 1.38204 0.00192 0.00000 0.03313 0.03333 1.41537 A79 1.40439 -0.00065 0.00000 0.00626 0.00630 1.41069 A80 1.35542 0.00163 0.00000 0.03633 0.03647 1.39189 A81 2.08430 -0.00051 0.00000 0.00904 0.00897 2.09327 A82 2.11398 -0.00057 0.00000 -0.00365 -0.00558 2.10840 A83 2.11248 0.00082 0.00000 -0.00533 -0.00632 2.10616 A84 2.04332 -0.00091 0.00000 -0.00496 -0.00571 2.03761 D1 3.09729 -0.00140 0.00000 -0.03562 -0.03547 3.06182 D2 0.08563 0.00363 0.00000 0.05702 0.05707 0.14269 D3 -1.52952 -0.00030 0.00000 -0.00951 -0.00970 -1.53922 D4 -0.17060 -0.00563 0.00000 -0.09757 -0.09704 -0.26764 D5 3.10093 -0.00061 0.00000 -0.00493 -0.00451 3.09642 D6 1.48578 -0.00454 0.00000 -0.07146 -0.07127 1.41451 D7 -1.20645 -0.00204 0.00000 -0.03132 -0.03126 -1.23771 D8 2.06508 0.00299 0.00000 0.06133 0.06127 2.12634 D9 0.44993 -0.00094 0.00000 -0.00520 -0.00549 0.44443 D10 -1.57658 -0.00140 0.00000 -0.02560 -0.02587 -1.60245 D11 1.69495 0.00363 0.00000 0.06705 0.06666 1.76161 D12 0.07980 -0.00031 0.00000 0.00052 -0.00010 0.07970 D13 -0.12146 -0.00318 0.00000 -0.05643 -0.05644 -0.17790 D14 -3.08030 0.00155 0.00000 0.03759 0.03742 -3.04288 D15 1.55247 -0.00001 0.00000 0.00113 0.00122 1.55369 D16 -3.13693 0.00106 0.00000 0.00544 0.00506 -3.13188 D17 0.18741 0.00580 0.00000 0.09946 0.09892 0.28633 D18 -1.46301 0.00423 0.00000 0.06300 0.06272 -1.40028 D19 -2.12475 -0.00232 0.00000 -0.05095 -0.05113 -2.17589 D20 1.19959 0.00241 0.00000 0.04307 0.04273 1.24232 D21 -0.45083 0.00085 0.00000 0.00661 0.00654 -0.44429 D22 -1.75811 -0.00299 0.00000 -0.05702 -0.05672 -1.81483 D23 1.56623 0.00175 0.00000 0.03700 0.03714 1.60337 D24 -0.08418 0.00018 0.00000 0.00054 0.00095 -0.08324 D25 2.43724 0.00023 0.00000 0.00028 0.00026 2.43751 D26 -2.44440 -0.00022 0.00000 0.00272 0.00268 -2.44172 D27 -3.13800 0.00008 0.00000 -0.00060 -0.00061 -3.13861 D28 1.73737 0.00017 0.00000 -0.00148 -0.00148 1.73589 D29 3.13892 -0.00028 0.00000 0.00095 0.00093 3.13985 D30 2.44531 0.00002 0.00000 -0.00237 -0.00235 2.44296 D31 3.13569 -0.00023 0.00000 0.00118 0.00116 3.13685 D32 -1.74596 -0.00067 0.00000 0.00362 0.00358 -1.74238 D33 -2.43956 -0.00038 0.00000 0.00030 0.00029 -2.43927 D34 2.52504 0.00000 0.00000 -0.00528 -0.00534 2.51970 D35 1.49487 -0.00025 0.00000 -0.00749 -0.00743 1.48743 D36 2.05691 -0.00085 0.00000 -0.01489 -0.01513 2.04178 D37 -1.58187 -0.00060 0.00000 -0.01448 -0.01470 -1.59657 D38 -2.61205 -0.00085 0.00000 -0.01669 -0.01679 -2.62883 D39 -2.05000 -0.00145 0.00000 -0.02409 -0.02448 -2.07449 D40 -2.06464 0.00031 0.00000 0.00447 0.00423 -2.06040 D41 -3.09481 0.00006 0.00000 0.00226 0.00214 -3.09267 D42 -2.53277 -0.00055 0.00000 -0.00514 -0.00555 -2.53832 D43 -2.53147 0.00002 0.00000 0.00497 0.00465 -2.52682 D44 2.72154 -0.00023 0.00000 0.00276 0.00255 2.72410 D45 -2.99960 -0.00084 0.00000 -0.00464 -0.00514 -3.00474 D46 -1.50760 0.00064 0.00000 0.01052 0.01066 -1.49694 D47 -2.50987 -0.00022 0.00000 0.00213 0.00219 -2.50768 D48 -2.05150 0.00092 0.00000 0.01482 0.01501 -2.03649 D49 2.61306 0.00124 0.00000 0.01348 0.01394 2.62700 D50 1.61079 0.00038 0.00000 0.00508 0.00547 1.61626 D51 2.06916 0.00152 0.00000 0.01777 0.01829 2.08745 D52 3.08251 0.00043 0.00000 0.00078 0.00103 3.08354 D53 2.08024 -0.00043 0.00000 -0.00762 -0.00744 2.07280 D54 2.53861 0.00071 0.00000 0.00507 0.00538 2.54399 D55 -2.74106 0.00077 0.00000 0.00161 0.00193 -2.73913 D56 2.53986 -0.00009 0.00000 -0.00679 -0.00654 2.53331 D57 2.99822 0.00105 0.00000 0.00590 0.00628 3.00450 D58 -2.54724 -0.00038 0.00000 -0.00310 -0.00335 -2.55059 D59 -3.00550 -0.00081 0.00000 -0.00504 -0.00536 -3.01087 D60 2.05394 -0.00085 0.00000 -0.01502 -0.01519 2.03875 D61 -2.06650 -0.00121 0.00000 -0.02028 -0.02068 -2.08718 D62 -2.08467 0.00057 0.00000 0.00847 0.00835 -2.07632 D63 -2.54293 0.00014 0.00000 0.00653 0.00634 -2.53659 D64 2.51651 0.00010 0.00000 -0.00345 -0.00349 2.51302 D65 -1.60393 -0.00026 0.00000 -0.00871 -0.00898 -1.61291 D66 -3.09666 0.00006 0.00000 0.00233 0.00220 -3.09446 D67 2.72826 -0.00038 0.00000 0.00039 0.00019 2.72845 D68 1.50452 -0.00041 0.00000 -0.00960 -0.00964 1.49488 D69 -2.61592 -0.00077 0.00000 -0.01485 -0.01513 -2.63105 D70 1.99789 0.00057 0.00000 0.01589 0.01547 2.01336 D71 0.97354 -0.00075 0.00000 -0.01967 -0.01937 0.95417 D72 2.52429 0.00091 0.00000 0.00808 0.00852 2.53282 D73 2.99370 0.00109 0.00000 0.00623 0.00676 3.00046 D74 -2.06173 0.00101 0.00000 0.01642 0.01664 -2.04510 D75 2.04935 0.00181 0.00000 0.02269 0.02319 2.07254 D76 3.08058 0.00044 0.00000 0.00088 0.00111 3.08169 D77 -2.73320 0.00062 0.00000 -0.00097 -0.00065 -2.73385 D78 -1.50545 0.00054 0.00000 0.00921 0.00922 -1.49622 D79 2.60563 0.00134 0.00000 0.01549 0.01578 2.62141 D80 2.06499 -0.00020 0.00000 -0.00451 -0.00421 2.06078 D81 2.53440 -0.00002 0.00000 -0.00636 -0.00597 2.52843 D82 -2.52104 -0.00010 0.00000 0.00383 0.00391 -2.51713 D83 1.59004 0.00069 0.00000 0.01010 0.01046 1.60051 D84 -1.98209 -0.00111 0.00000 -0.02224 -0.02201 -2.00411 D85 -0.95748 0.00018 0.00000 0.01891 0.01845 -0.93903 D86 0.44631 -0.00077 0.00000 -0.00412 -0.00418 0.44213 D87 -1.20041 -0.00248 0.00000 -0.03706 -0.03684 -1.23725 D88 2.07726 0.00280 0.00000 0.05612 0.05620 2.13346 D89 0.07929 -0.00015 0.00000 0.00098 0.00053 0.07982 D90 -1.56743 -0.00185 0.00000 -0.03195 -0.03213 -1.59956 D91 1.71025 0.00343 0.00000 0.06123 0.06091 1.77115 D92 -1.54256 0.00019 0.00000 -0.00372 -0.00383 -1.54638 D93 3.09391 -0.00152 0.00000 -0.03666 -0.03649 3.05742 D94 0.08840 0.00376 0.00000 0.05653 0.05655 0.14495 D95 1.47317 -0.00414 0.00000 -0.06634 -0.06604 1.40712 D96 -0.17355 -0.00585 0.00000 -0.09927 -0.09871 -0.27226 D97 3.10412 -0.00057 0.00000 -0.00609 -0.00567 3.09845 D98 -0.45731 0.00094 0.00000 0.00707 0.00727 -0.45004 D99 -2.10408 -0.00255 0.00000 -0.05744 -0.05746 -2.16154 D100 1.21785 0.00194 0.00000 0.03598 0.03581 1.25366 D101 -0.08505 0.00023 0.00000 -0.00029 0.00036 -0.08469 D102 -1.73182 -0.00327 0.00000 -0.06480 -0.06437 -1.79619 D103 1.59010 0.00123 0.00000 0.02862 0.02890 1.61900 D104 1.52425 0.00041 0.00000 0.00724 0.00743 1.53168 D105 -0.12252 -0.00309 0.00000 -0.05727 -0.05730 -0.17982 D106 -3.08378 0.00141 0.00000 0.03615 0.03598 -3.04781 D107 -1.49164 0.00474 0.00000 0.06980 0.06961 -1.42203 D108 -3.13841 0.00124 0.00000 0.00529 0.00488 -3.13353 D109 0.18351 0.00574 0.00000 0.09871 0.09815 0.28167 Item Value Threshold Converged? Maximum Force 0.009535 0.000450 NO RMS Force 0.001954 0.000300 NO Maximum Displacement 0.089478 0.001800 NO RMS Displacement 0.013902 0.001200 NO Predicted change in Energy=-1.099800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227828 -2.016083 3.272268 2 1 0 0.240718 -0.941004 3.246491 3 6 0 1.414471 -2.688794 3.109837 4 1 0 1.458373 -3.756545 3.201173 5 1 0 2.349591 -2.165799 3.090403 6 6 0 -0.993203 -2.656139 3.249047 7 1 0 -1.904021 -2.102801 3.369943 8 1 0 -1.058546 -3.721614 3.363832 9 6 0 0.111591 -3.388870 0.934120 10 1 0 0.096251 -4.463722 0.968608 11 6 0 1.328539 -2.751304 0.957308 12 1 0 1.398289 -1.686242 0.847767 13 1 0 2.243273 -3.304739 0.875468 14 6 0 -1.079844 -2.713291 1.086782 15 1 0 -2.014313 -3.238184 1.071711 16 1 0 -1.122986 -1.646672 0.973622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075466 0.000000 3 C 1.373698 2.109773 0.000000 4 H 2.132722 3.067900 1.072549 0.000000 5 H 2.134799 2.443733 1.071611 1.826749 0.000000 6 C 1.378814 2.112879 2.411916 2.687640 3.382288 7 H 2.135846 2.442318 3.379857 3.750872 4.263252 8 H 2.138218 3.071425 2.692034 2.522412 3.756424 9 C 2.713852 3.369834 2.630845 2.662431 3.339776 10 H 3.363792 4.197519 3.077813 2.709211 3.854868 11 C 2.666675 3.114627 2.155150 2.462174 2.436279 12 H 2.712375 2.765724 2.474335 3.135010 2.482814 13 H 3.386341 3.901182 2.461443 2.495816 2.492874 14 C 2.640540 3.090183 3.211691 3.464329 4.009397 15 H 3.370931 3.884826 4.026456 4.106441 4.926336 16 H 2.691642 2.742917 3.476798 4.009609 4.099883 6 7 8 9 10 6 C 0.000000 7 H 1.072561 0.000000 8 H 1.073630 1.826313 0.000000 9 C 2.667649 3.413195 2.717249 0.000000 10 H 3.107196 3.916816 2.760684 1.075515 0.000000 11 C 3.263681 4.085439 3.525768 1.374042 2.109749 12 H 3.525064 4.176140 4.063171 2.135882 3.069902 13 H 4.065628 4.986693 4.155448 2.134148 2.441643 14 C 2.164754 2.502956 2.490407 1.378125 2.112149 15 H 2.474315 2.565761 2.530022 2.135675 2.442755 16 H 2.492675 2.561333 3.165856 2.135648 3.069582 11 12 13 14 15 11 C 0.000000 12 H 1.072950 0.000000 13 H 1.072253 1.826006 0.000000 14 C 2.412160 2.693158 3.381948 0.000000 15 H 3.380060 3.755600 4.262626 1.071902 0.000000 16 H 2.688951 2.524724 3.753734 1.073472 1.826745 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 -1.201696 -0.529210 0.348483 2 1 0 -1.440932 -0.638080 1.391335 3 6 0 -0.460680 -1.513480 -0.259096 4 1 0 -0.261728 -1.481045 -1.312532 5 1 0 -0.235941 -2.430413 0.247932 6 6 0 -1.462101 0.680716 -0.259297 7 1 0 -2.036666 1.433872 0.243714 8 1 0 -1.324187 0.806689 -1.316554 9 6 0 1.199497 0.525392 -0.349427 10 1 0 1.429961 0.633503 -1.394382 11 6 0 1.459078 -0.680469 0.255972 12 1 0 1.318140 -0.812330 1.311420 13 1 0 1.999965 -1.450817 -0.257576 14 6 0 0.464823 1.517238 0.263537 15 1 0 0.271812 2.445721 -0.236103 16 1 0 0.286047 1.491777 1.321711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5264027 4.0213045 2.4922974 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 231.7755880822 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) = -231.603515133 A.U. after 14 cycles Convg = 0.9558D-08 -V/T = 2.0014 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 0.001313926 0.001729649 0.037953054 2 1 0.000002041 -0.000038262 0.001114320 3 6 -0.002065500 0.007488514 -0.022152878 4 1 0.001518522 0.001416311 0.007101856 5 1 0.001409884 -0.000188297 0.008525544 6 6 0.003551019 0.008016780 -0.023746541 7 1 -0.000201879 -0.000584738 0.004899514 8 1 -0.000114393 0.001931914 0.005431554 9 6 -0.004314199 -0.001822708 -0.038387625 10 1 0.000043137 0.000036771 -0.001181693 11 6 -0.002238088 -0.007155252 0.023275795 12 1 0.000048989 -0.001596437 -0.006393287 13 1 0.000204837 0.000289747 -0.007105492 14 6 0.003145803 -0.008048850 0.022392382 15 1 -0.001115680 0.000384783 -0.006304023 16 1 -0.001188419 -0.001859924 -0.005422481 ------------------------------------------------------------------- Cartesian Forces: Max 0.038387625 RMS 0.010864523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006666471 RMS 0.001423993 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 --- -0.02563 0.00307 0.00493 0.00526 0.00811 Eigenvalues --- 0.00816 0.00933 0.00993 0.01118 0.01153 Eigenvalues --- 0.01172 0.01199 0.01243 0.01267 0.01328 Eigenvalues --- 0.01479 0.01701 0.02026 0.02053 0.02714 Eigenvalues --- 0.03274 0.03563 0.03682 0.04736 0.05909 Eigenvalues --- 0.06205 0.06385 0.07458 0.18314 0.22973 Eigenvalues --- 0.23319 0.26395 0.26644 0.27872 0.28587 Eigenvalues --- 0.29613 0.31961 0.32129 0.32358 0.33929 Eigenvalues --- 0.39070 0.39123 Eigenvectors required to have negative eigenvalues: R12 R21 R24 R14 R16 1 0.30585 -0.29044 -0.17982 0.17578 0.16011 R13 R22 R26 R23 R17 1 0.15968 -0.15851 -0.15820 -0.15787 0.15593 RFO step: Lambda0=4.976089900D-08 Lambda=-1.51696173D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.01376894 RMS(Int)= 0.00056384 Iteration 2 RMS(Cart)= 0.00029029 RMS(Int)= 0.00047293 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00047293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03234 -0.00006 0.00000 0.00004 0.00004 2.03238 R2 2.59591 -0.00087 0.00000 0.00586 0.00622 2.60213 R3 2.60558 -0.00203 0.00000 0.00234 0.00313 2.60871 R4 5.12844 0.00667 0.00000 0.12185 0.12175 5.25019 R5 5.03929 0.00160 0.00000 0.02175 0.02153 5.06081 R6 5.12565 0.00182 0.00000 0.03582 0.03633 5.16197 R7 4.98990 0.00226 0.00000 0.04015 0.03987 5.02976 R8 5.08647 0.00232 0.00000 0.05028 0.05067 5.13714 R9 2.02682 0.00008 0.00000 0.00022 0.00013 2.02696 R10 2.02505 -0.00034 0.00000 0.00170 0.00204 2.02709 R11 4.97158 0.00289 0.00000 0.04707 0.04686 5.01844 R12 4.07264 -0.00125 0.00000 -0.05765 -0.05777 4.01488 R13 4.67582 -0.00129 0.00000 -0.03703 -0.03720 4.63862 R14 4.65145 0.00131 0.00000 0.01527 0.01486 4.66632 R15 5.03127 0.00305 0.00000 0.06450 0.06490 5.09616 R16 4.65283 -0.00127 0.00000 -0.03380 -0.03409 4.61875 R17 4.60390 0.00226 0.00000 0.03595 0.03552 4.63942 R18 2.02685 -0.00017 0.00000 0.00166 0.00175 2.02860 R19 2.02887 0.00012 0.00000 -0.00018 -0.00025 2.02862 R20 5.04113 0.00116 0.00000 0.01900 0.01875 5.05987 R21 4.09079 -0.00168 0.00000 -0.06669 -0.06678 4.02401 R22 4.67578 0.00132 0.00000 0.01001 0.00971 4.68548 R23 4.71047 -0.00198 0.00000 -0.05035 -0.05057 4.65990 R24 4.72990 0.00041 0.00000 -0.00996 -0.01027 4.71964 R25 5.13486 0.00137 0.00000 0.03064 0.03121 5.16607 R26 4.70619 -0.00184 0.00000 -0.04861 -0.04875 4.65744 R27 2.03243 -0.00008 0.00000 0.00004 0.00004 2.03246 R28 2.59656 -0.00120 0.00000 0.00550 0.00626 2.60282 R29 2.60428 -0.00178 0.00000 0.00285 0.00329 2.60757 R30 2.02758 0.00010 0.00000 0.00016 0.00013 2.02771 R31 2.02626 -0.00023 0.00000 0.00152 0.00177 2.02804 R32 2.02560 -0.00024 0.00000 0.00187 0.00202 2.02762 R33 2.02857 0.00011 0.00000 -0.00008 -0.00021 2.02836 A1 2.06729 0.00009 0.00000 0.00035 0.00047 2.06775 A2 2.06491 0.00017 0.00000 0.00111 0.00134 2.06625 A3 2.07776 0.00023 0.00000 0.01406 0.01390 2.09166 A4 1.82333 0.00086 0.00000 0.02278 0.02270 1.84603 A5 1.42209 0.00098 0.00000 0.02506 0.02507 1.44716 A6 1.82352 0.00085 0.00000 0.02272 0.02259 1.84611 A7 1.41856 0.00102 0.00000 0.02649 0.02643 1.44499 A8 2.13609 -0.00075 0.00000 -0.01089 -0.01274 2.12335 A9 1.77279 -0.00195 0.00000 -0.03232 -0.03235 1.74044 A10 1.98204 -0.00213 0.00000 -0.03946 -0.03957 1.94247 A11 1.79561 -0.00235 0.00000 -0.04141 -0.04153 1.75408 A12 2.00815 -0.00254 0.00000 -0.04928 -0.04946 1.95869 A13 0.80914 -0.00092 0.00000 -0.01410 -0.01425 0.79489 A14 0.81229 -0.00106 0.00000 -0.01597 -0.01600 0.79629 A15 0.94359 -0.00119 0.00000 -0.00774 -0.00797 0.93562 A16 1.05138 -0.00111 0.00000 -0.01042 -0.01063 1.04075 A17 1.05410 -0.00112 0.00000 -0.01087 -0.01111 1.04299 A18 0.97220 -0.00104 0.00000 -0.01199 -0.01223 0.95997 A19 2.10925 -0.00009 0.00000 -0.00753 -0.00881 2.10044 A20 2.11408 -0.00017 0.00000 -0.00541 -0.00769 2.10639 A21 2.11852 0.00130 0.00000 0.03024 0.03015 2.14867 A22 2.03945 -0.00048 0.00000 -0.00680 -0.00807 2.03138 A23 2.07315 0.00005 0.00000 0.01385 0.01382 2.08697 A24 1.38412 0.00010 0.00000 0.01251 0.01272 1.39683 A25 2.14961 0.00126 0.00000 0.04236 0.04233 2.19193 A26 1.36063 0.00179 0.00000 0.04539 0.04566 1.40629 A27 1.38151 0.00173 0.00000 0.04306 0.04340 1.42490 A28 0.86127 -0.00044 0.00000 -0.00311 -0.00345 0.85782 A29 0.86249 -0.00077 0.00000 -0.00634 -0.00665 0.85584 A30 0.75790 -0.00017 0.00000 0.00067 0.00040 0.75830 A31 2.10672 -0.00039 0.00000 -0.00508 -0.00685 2.09987 A32 2.10921 0.00016 0.00000 -0.00825 -0.00943 2.09978 A33 2.08229 0.00205 0.00000 0.04322 0.04323 2.12552 A34 2.03560 -0.00064 0.00000 -0.00832 -0.00914 2.02646 A35 2.20335 0.00052 0.00000 0.02496 0.02476 2.22812 A36 1.44052 0.00100 0.00000 0.02336 0.02350 1.46402 A37 1.41998 0.00097 0.00000 0.02625 0.02633 1.44631 A38 1.40556 -0.00008 0.00000 0.00942 0.00954 1.41510 A39 2.09016 -0.00001 0.00000 0.01161 0.01161 2.10177 A40 0.85353 -0.00072 0.00000 -0.00322 -0.00353 0.85000 A41 0.85084 -0.00028 0.00000 0.00043 0.00015 0.85100 A42 0.75320 -0.00011 0.00000 0.00178 0.00152 0.75472 A43 0.81561 -0.00102 0.00000 -0.01674 -0.01676 0.79884 A44 0.80930 -0.00100 0.00000 -0.01425 -0.01439 0.79491 A45 2.06976 0.00026 0.00000 0.01511 0.01495 2.08471 A46 0.94512 -0.00119 0.00000 -0.00812 -0.00835 0.93677 A47 1.05453 -0.00112 0.00000 -0.01109 -0.01130 1.04323 A48 1.81985 0.00081 0.00000 0.02269 0.02256 1.84241 A49 1.77837 -0.00196 0.00000 -0.03452 -0.03458 1.74379 A50 1.05700 -0.00116 0.00000 -0.01146 -0.01169 1.04531 A51 0.97584 -0.00108 0.00000 -0.01266 -0.01289 0.96295 A52 1.41203 0.00103 0.00000 0.02719 0.02714 1.43917 A53 1.99401 -0.00221 0.00000 -0.04301 -0.04316 1.95086 A54 1.81396 0.00095 0.00000 0.02465 0.02456 1.83851 A55 1.79743 -0.00241 0.00000 -0.04128 -0.04135 1.75609 A56 1.41295 0.00103 0.00000 0.02671 0.02670 1.43965 A57 2.00769 -0.00256 0.00000 -0.04845 -0.04858 1.95911 A58 2.06668 0.00009 0.00000 0.00024 0.00045 2.06714 A59 2.06466 0.00017 0.00000 0.00126 0.00144 2.06610 A60 2.13691 -0.00076 0.00000 -0.01110 -0.01303 2.12388 A61 0.85422 -0.00027 0.00000 -0.00055 -0.00086 0.85336 A62 0.85880 -0.00064 0.00000 -0.00504 -0.00541 0.85339 A63 2.16602 0.00097 0.00000 0.03443 0.03434 2.20036 A64 0.76425 -0.00025 0.00000 -0.00129 -0.00164 0.76261 A65 2.08850 0.00002 0.00000 0.01187 0.01185 2.10035 A66 1.38355 0.00133 0.00000 0.03500 0.03523 1.41878 A67 2.09148 0.00184 0.00000 0.03977 0.03963 2.13111 A68 1.39345 0.00011 0.00000 0.01216 0.01238 1.40583 A69 1.40335 0.00129 0.00000 0.03373 0.03400 1.43735 A70 2.11349 0.00001 0.00000 -0.00844 -0.00980 2.10370 A71 2.11155 -0.00021 0.00000 -0.00516 -0.00743 2.10412 A72 2.03655 -0.00058 0.00000 -0.00649 -0.00760 2.02895 A73 0.85487 -0.00082 0.00000 -0.00394 -0.00421 0.85066 A74 0.85782 -0.00045 0.00000 -0.00204 -0.00235 0.85547 A75 2.18055 0.00083 0.00000 0.03309 0.03296 2.21351 A76 0.74886 -0.00005 0.00000 0.00309 0.00290 0.75176 A77 2.10051 0.00161 0.00000 0.03561 0.03565 2.13617 A78 1.41537 0.00142 0.00000 0.03250 0.03269 1.44806 A79 1.41069 -0.00018 0.00000 0.00762 0.00770 1.41838 A80 1.39189 0.00143 0.00000 0.03629 0.03644 1.42833 A81 2.09327 -0.00010 0.00000 0.01040 0.01036 2.10363 A82 2.10840 -0.00033 0.00000 -0.00505 -0.00692 2.10148 A83 2.10616 0.00011 0.00000 -0.00780 -0.00885 2.09731 A84 2.03761 -0.00061 0.00000 -0.00857 -0.00941 2.02820 D1 3.06182 -0.00131 0.00000 -0.04464 -0.04439 3.01743 D2 0.14269 0.00274 0.00000 0.06233 0.06223 0.20492 D3 -1.53922 -0.00037 0.00000 -0.01264 -0.01293 -1.55215 D4 -0.26764 -0.00437 0.00000 -0.10338 -0.10274 -0.37038 D5 3.09642 -0.00031 0.00000 0.00359 0.00388 3.10030 D6 1.41451 -0.00342 0.00000 -0.07139 -0.07127 1.34324 D7 -1.23771 -0.00156 0.00000 -0.03861 -0.03844 -1.27616 D8 2.12634 0.00250 0.00000 0.06836 0.06817 2.19452 D9 0.44443 -0.00061 0.00000 -0.00662 -0.00698 0.43745 D10 -1.60245 -0.00122 0.00000 -0.03418 -0.03428 -1.63673 D11 1.76161 0.00284 0.00000 0.07279 0.07234 1.83395 D12 0.07970 -0.00028 0.00000 -0.00219 -0.00282 0.07688 D13 -0.17790 -0.00247 0.00000 -0.05189 -0.05188 -0.22979 D14 -3.04288 0.00138 0.00000 0.04205 0.04177 -3.00111 D15 1.55369 0.00002 0.00000 0.00598 0.00611 1.55980 D16 -3.13188 0.00058 0.00000 0.00685 0.00650 -3.12537 D17 0.28633 0.00443 0.00000 0.10080 0.10016 0.38649 D18 -1.40028 0.00308 0.00000 0.06472 0.06449 -1.33579 D19 -2.17589 -0.00199 0.00000 -0.05186 -0.05193 -2.22781 D20 1.24232 0.00186 0.00000 0.04209 0.04173 1.28405 D21 -0.44429 0.00050 0.00000 0.00601 0.00606 -0.43823 D22 -1.81483 -0.00233 0.00000 -0.05546 -0.05519 -1.87002 D23 1.60337 0.00152 0.00000 0.03849 0.03847 1.64184 D24 -0.08324 0.00017 0.00000 0.00241 0.00280 -0.08044 D25 2.43751 0.00007 0.00000 -0.00161 -0.00161 2.43590 D26 -2.44172 -0.00003 0.00000 0.00306 0.00305 -2.43867 D27 -3.13861 0.00001 0.00000 -0.00098 -0.00099 -3.13960 D28 1.73589 0.00001 0.00000 -0.00424 -0.00423 1.73166 D29 3.13985 -0.00009 0.00000 0.00043 0.00043 3.14028 D30 2.44296 -0.00005 0.00000 -0.00361 -0.00361 2.43935 D31 3.13685 -0.00006 0.00000 0.00073 0.00075 3.13760 D32 -1.74238 -0.00017 0.00000 0.00540 0.00541 -1.73697 D33 -2.43927 -0.00013 0.00000 0.00136 0.00137 -2.43790 D34 2.51970 -0.00014 0.00000 -0.00890 -0.00900 2.51070 D35 1.48743 -0.00024 0.00000 -0.00987 -0.00979 1.47764 D36 2.04178 -0.00075 0.00000 -0.01672 -0.01700 2.02478 D37 -1.59657 -0.00066 0.00000 -0.01671 -0.01701 -1.61358 D38 -2.62883 -0.00076 0.00000 -0.01768 -0.01781 -2.64665 D39 -2.07449 -0.00127 0.00000 -0.02452 -0.02502 -2.09950 D40 -2.06040 0.00012 0.00000 0.00225 0.00199 -2.05842 D41 -3.09267 0.00002 0.00000 0.00129 0.00119 -3.09148 D42 -2.53832 -0.00049 0.00000 -0.00556 -0.00602 -2.54434 D43 -2.52682 0.00000 0.00000 0.00332 0.00299 -2.52383 D44 2.72410 -0.00010 0.00000 0.00236 0.00220 2.72629 D45 -3.00474 -0.00061 0.00000 -0.00449 -0.00501 -3.00975 D46 -1.49694 0.00050 0.00000 0.01232 0.01246 -1.48449 D47 -2.50768 -0.00003 0.00000 0.00511 0.00520 -2.50249 D48 -2.03649 0.00077 0.00000 0.01699 0.01719 -2.01931 D49 2.62700 0.00092 0.00000 0.01688 0.01732 2.64432 D50 1.61626 0.00038 0.00000 0.00967 0.01006 1.62632 D51 2.08745 0.00119 0.00000 0.02155 0.02205 2.10950 D52 3.08354 0.00022 0.00000 0.00104 0.00126 3.08480 D53 2.07280 -0.00032 0.00000 -0.00617 -0.00600 2.06680 D54 2.54399 0.00049 0.00000 0.00572 0.00599 2.54998 D55 -2.73913 0.00040 0.00000 0.00193 0.00221 -2.73692 D56 2.53331 -0.00014 0.00000 -0.00528 -0.00505 2.52827 D57 3.00450 0.00067 0.00000 0.00660 0.00694 3.01145 D58 -2.55059 -0.00032 0.00000 -0.00285 -0.00314 -2.55373 D59 -3.01087 -0.00055 0.00000 -0.00409 -0.00442 -3.01529 D60 2.03875 -0.00075 0.00000 -0.01638 -0.01658 2.02217 D61 -2.08718 -0.00109 0.00000 -0.02078 -0.02124 -2.10842 D62 -2.07632 0.00038 0.00000 0.00696 0.00679 -2.06953 D63 -2.53659 0.00015 0.00000 0.00572 0.00551 -2.53109 D64 2.51302 -0.00005 0.00000 -0.00657 -0.00665 2.50637 D65 -1.61291 -0.00039 0.00000 -0.01097 -0.01131 -1.62422 D66 -3.09446 0.00003 0.00000 0.00149 0.00135 -3.09312 D67 2.72845 -0.00019 0.00000 0.00025 0.00007 2.72851 D68 1.49488 -0.00039 0.00000 -0.01204 -0.01209 1.48279 D69 -2.63105 -0.00074 0.00000 -0.01644 -0.01675 -2.64780 D70 2.01336 0.00044 0.00000 0.01392 0.01347 2.02683 D71 0.95417 -0.00062 0.00000 -0.02047 -0.02019 0.93397 D72 2.53282 0.00068 0.00000 0.00900 0.00939 2.54220 D73 3.00046 0.00074 0.00000 0.00728 0.00777 3.00823 D74 -2.04510 0.00083 0.00000 0.01881 0.01902 -2.02607 D75 2.07254 0.00140 0.00000 0.02634 0.02683 2.09937 D76 3.08169 0.00024 0.00000 0.00129 0.00149 3.08318 D77 -2.73385 0.00030 0.00000 -0.00042 -0.00013 -2.73398 D78 -1.49622 0.00040 0.00000 0.01110 0.01112 -1.48510 D79 2.62141 0.00097 0.00000 0.01863 0.01894 2.64035 D80 2.06078 -0.00009 0.00000 -0.00262 -0.00233 2.05846 D81 2.52843 -0.00003 0.00000 -0.00433 -0.00395 2.52448 D82 -2.51713 0.00007 0.00000 0.00720 0.00731 -2.50982 D83 1.60051 0.00064 0.00000 0.01473 0.01512 1.61563 D84 -2.00411 -0.00083 0.00000 -0.01848 -0.01826 -2.02237 D85 -0.93903 0.00032 0.00000 0.01683 0.01637 -0.92266 D86 0.44213 -0.00046 0.00000 -0.00539 -0.00552 0.43661 D87 -1.23725 -0.00184 0.00000 -0.04279 -0.04242 -1.27967 D88 2.13346 0.00236 0.00000 0.06311 0.06308 2.19654 D89 0.07982 -0.00014 0.00000 -0.00164 -0.00211 0.07771 D90 -1.59956 -0.00152 0.00000 -0.03904 -0.03901 -1.63857 D91 1.77115 0.00268 0.00000 0.06686 0.06649 1.83764 D92 -1.54638 -0.00002 0.00000 -0.00739 -0.00760 -1.55399 D93 3.05742 -0.00139 0.00000 -0.04479 -0.04450 3.01291 D94 0.14495 0.00281 0.00000 0.06110 0.06099 0.20594 D95 1.40712 -0.00312 0.00000 -0.06707 -0.06685 1.34027 D96 -0.27226 -0.00450 0.00000 -0.10447 -0.10375 -0.37602 D97 3.09845 -0.00030 0.00000 0.00143 0.00174 3.10019 D98 -0.45004 0.00063 0.00000 0.00715 0.00746 -0.44258 D99 -2.16154 -0.00216 0.00000 -0.05758 -0.05750 -2.21904 D100 1.25366 0.00154 0.00000 0.03624 0.03606 1.28972 D101 -0.08469 0.00025 0.00000 0.00211 0.00274 -0.08195 D102 -1.79619 -0.00254 0.00000 -0.06262 -0.06222 -1.85841 D103 1.61900 0.00116 0.00000 0.03121 0.03135 1.65035 D104 1.53168 0.00036 0.00000 0.01213 0.01236 1.54404 D105 -0.17982 -0.00242 0.00000 -0.05261 -0.05260 -0.23241 D106 -3.04781 0.00128 0.00000 0.04122 0.04097 -3.00684 D107 -1.42203 0.00347 0.00000 0.07184 0.07168 -1.35036 D108 -3.13353 0.00068 0.00000 0.00710 0.00672 -3.12681 D109 0.28167 0.00439 0.00000 0.10093 0.10029 0.38195 Item Value Threshold Converged? Maximum Force 0.006666 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.091308 0.001800 NO RMS Displacement 0.013814 0.001200 NO Predicted change in Energy=-8.254132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232631 -2.002735 3.300945 2 1 0 0.246614 -0.927370 3.292584 3 6 0 1.416202 -2.676270 3.096970 4 1 0 1.460023 -3.741853 3.211526 5 1 0 2.353597 -2.155290 3.120213 6 6 0 -0.987758 -2.643825 3.227829 7 1 0 -1.898085 -2.094522 3.375965 8 1 0 -1.050191 -3.706949 3.363006 9 6 0 0.105610 -3.402437 0.904375 10 1 0 0.090098 -4.477741 0.920290 11 6 0 1.323366 -2.762889 0.976186 12 1 0 1.389449 -1.699974 0.844984 13 1 0 2.236733 -3.313581 0.856871 14 6 0 -1.080955 -2.726403 1.102058 15 1 0 -2.017476 -3.247891 1.054707 16 1 0 -1.123850 -1.662074 0.969871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075488 0.000000 3 C 1.376988 2.113019 0.000000 4 H 2.130498 3.065982 1.072619 0.000000 5 H 2.134112 2.444765 1.072692 1.823182 0.000000 6 C 1.380468 2.115203 2.407737 2.682827 3.378594 7 H 2.134011 2.443139 3.376502 3.744013 4.259801 8 H 2.133971 3.068015 2.686293 2.515023 3.748649 9 C 2.778281 3.442292 2.655644 2.696773 3.393929 10 H 3.437076 4.272869 3.121183 2.769114 3.918783 11 C 2.678067 3.145509 2.124582 2.444135 2.455077 12 H 2.731599 2.809579 2.454651 3.126463 2.512679 13 H 3.421731 3.948072 2.469308 2.516167 2.545194 14 C 2.661636 3.130073 3.196558 3.455079 4.024334 15 H 3.414525 3.939417 4.035806 4.121756 4.956447 16 H 2.718455 2.795167 3.464825 4.003362 4.118236 6 7 8 9 10 6 C 0.000000 7 H 1.073487 0.000000 8 H 1.073500 1.821815 0.000000 9 C 2.677570 3.440085 2.733764 0.000000 10 H 3.138432 3.957644 2.803790 1.075534 0.000000 11 C 3.228834 4.072272 3.495988 1.377355 2.113005 12 H 3.495699 4.167662 4.039830 2.133108 3.067567 13 H 4.057999 4.992861 4.152026 2.133504 2.442812 14 C 2.129415 2.497524 2.464610 1.379868 2.114614 15 H 2.479451 2.594754 2.544527 2.134005 2.443863 16 H 2.465914 2.564320 3.148656 2.131836 3.066612 11 12 13 14 15 11 C 0.000000 12 H 1.073019 0.000000 13 H 1.073190 1.822570 0.000000 14 C 2.407890 2.687478 3.378158 0.000000 15 H 3.376776 3.747955 4.259313 1.072969 0.000000 16 H 2.683412 2.516685 3.746167 1.073363 1.822245 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 -1.326564 -0.255113 0.328742 2 1 0 -1.619640 -0.313700 1.361867 3 6 0 -0.776030 -1.370611 -0.261744 4 1 0 -0.578327 -1.383968 -1.315900 5 1 0 -0.812463 -2.323957 0.228637 6 6 0 -1.248932 0.990228 -0.261841 7 1 0 -1.672873 1.848043 0.224783 8 1 0 -1.086500 1.079178 -1.319246 9 6 0 1.324285 0.253120 -0.329698 10 1 0 1.609960 0.312200 -1.364914 11 6 0 1.247955 -0.989375 0.259785 12 1 0 1.082325 -1.082463 1.315848 13 1 0 1.645365 -1.854021 -0.236390 14 6 0 0.778596 1.372322 0.264984 15 1 0 0.838176 2.328071 -0.219017 16 1 0 0.598110 1.387190 1.322959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5519658 3.9970115 2.4801642 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 231.5796653984 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) = -231.611688652 A.U. after 13 cycles Convg = 0.8734D-08 -V/T = 2.0015 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 0.001138036 0.000128814 0.024123550 2 1 0.000035239 -0.000039970 0.001292885 3 6 -0.001149641 0.005826686 -0.016597776 4 1 0.001434452 0.001089443 0.005262522 5 1 0.000960893 -0.000584526 0.005859698 6 6 0.001588851 0.005970272 -0.017467756 7 1 -0.000212250 -0.000774209 0.003329510 8 1 -0.000400583 0.001446215 0.003958944 9 6 -0.002100173 -0.000151241 -0.024452202 10 1 -0.000007715 0.000039853 -0.001368062 11 6 -0.001219023 -0.005723220 0.017054101 12 1 0.000357790 -0.001284800 -0.004648180 13 1 0.000175287 0.000653561 -0.004956576 14 6 0.001404377 -0.005882947 0.016851318 15 1 -0.000819303 0.000642373 -0.004285324 16 1 -0.001186237 -0.001356305 -0.003956652 ------------------------------------------------------------------- Cartesian Forces: Max 0.024452202 RMS 0.007460709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004086108 RMS 0.000960189 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02552 0.00307 0.00492 0.00574 0.00807 Eigenvalues --- 0.00811 0.00931 0.00998 0.01120 0.01149 Eigenvalues --- 0.01173 0.01196 0.01237 0.01252 0.01365 Eigenvalues --- 0.01473 0.01686 0.02014 0.02047 0.02696 Eigenvalues --- 0.03241 0.03541 0.03649 0.04743 0.05853 Eigenvalues --- 0.06115 0.06320 0.07317 0.18200 0.22922 Eigenvalues --- 0.23272 0.26362 0.26607 0.27596 0.28517 Eigenvalues --- 0.29495 0.31876 0.31994 0.32242 0.33843 Eigenvalues --- 0.39069 0.39118 Eigenvectors required to have negative eigenvalues: R12 R21 R24 R14 R16 1 -0.30713 0.29430 0.18115 -0.17696 -0.16013 R22 R26 R23 R13 R17 1 0.15953 0.15946 0.15942 -0.15909 -0.15749 RFO step: Lambda0=2.214998631D-06 Lambda=-9.20273068D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.01358458 RMS(Int)= 0.00060560 Iteration 2 RMS(Cart)= 0.00030766 RMS(Int)= 0.00050641 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00050641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03238 -0.00005 0.00000 0.00018 0.00018 2.03256 R2 2.60213 -0.00017 0.00000 0.00851 0.00892 2.61105 R3 2.60871 -0.00064 0.00000 0.00522 0.00598 2.61469 R4 5.25019 0.00409 0.00000 0.10649 0.10636 5.35655 R5 5.06081 0.00096 0.00000 0.01182 0.01150 5.07231 R6 5.16197 0.00133 0.00000 0.03707 0.03758 5.19955 R7 5.02976 0.00142 0.00000 0.02923 0.02889 5.05865 R8 5.13714 0.00170 0.00000 0.04899 0.04935 5.18648 R9 2.02696 0.00008 0.00000 0.00077 0.00076 2.02772 R10 2.02709 -0.00016 0.00000 0.00233 0.00275 2.02984 R11 5.01844 0.00172 0.00000 0.03409 0.03377 5.05221 R12 4.01488 -0.00121 0.00000 -0.07209 -0.07223 3.94265 R13 4.63862 -0.00097 0.00000 -0.04345 -0.04355 4.59506 R14 4.66632 0.00069 0.00000 0.00640 0.00598 4.67230 R15 5.09616 0.00217 0.00000 0.06581 0.06618 5.16234 R16 4.61875 -0.00089 0.00000 -0.03779 -0.03801 4.58074 R17 4.63942 0.00131 0.00000 0.02402 0.02358 4.66301 R18 2.02860 -0.00002 0.00000 0.00184 0.00197 2.03057 R19 2.02862 0.00009 0.00000 0.00029 0.00024 2.02886 R20 5.05987 0.00077 0.00000 0.01146 0.01113 5.07100 R21 4.02401 -0.00156 0.00000 -0.07612 -0.07620 3.94782 R22 4.68548 0.00061 0.00000 0.00057 0.00028 4.68576 R23 4.65990 -0.00144 0.00000 -0.05450 -0.05464 4.60526 R24 4.71964 0.00000 0.00000 -0.01777 -0.01806 4.70158 R25 5.16607 0.00112 0.00000 0.03211 0.03266 5.19872 R26 4.65744 -0.00137 0.00000 -0.05310 -0.05317 4.60427 R27 2.03246 -0.00006 0.00000 0.00017 0.00017 2.03264 R28 2.60282 -0.00046 0.00000 0.00799 0.00875 2.61157 R29 2.60757 -0.00041 0.00000 0.00584 0.00631 2.61388 R30 2.02771 0.00007 0.00000 0.00057 0.00059 2.02830 R31 2.02804 -0.00011 0.00000 0.00200 0.00234 2.03037 R32 2.02762 -0.00005 0.00000 0.00222 0.00241 2.03002 R33 2.02836 0.00010 0.00000 0.00038 0.00028 2.02864 A1 2.06775 -0.00001 0.00000 -0.00087 -0.00065 2.06711 A2 2.06625 0.00002 0.00000 -0.00002 0.00033 2.06658 A3 2.09166 0.00024 0.00000 0.01696 0.01674 2.10841 A4 1.84603 0.00063 0.00000 0.02531 0.02517 1.87120 A5 1.44716 0.00071 0.00000 0.02741 0.02739 1.47455 A6 1.84611 0.00060 0.00000 0.02507 0.02489 1.87100 A7 1.44499 0.00071 0.00000 0.02841 0.02831 1.47330 A8 2.12335 -0.00043 0.00000 -0.01064 -0.01251 2.11084 A9 1.74044 -0.00111 0.00000 -0.03045 -0.03048 1.70996 A10 1.94247 -0.00130 0.00000 -0.03771 -0.03782 1.90465 A11 1.75408 -0.00143 0.00000 -0.03780 -0.03790 1.71618 A12 1.95869 -0.00163 0.00000 -0.04607 -0.04624 1.91245 A13 0.79489 -0.00057 0.00000 -0.01299 -0.01316 0.78173 A14 0.79629 -0.00059 0.00000 -0.01399 -0.01406 0.78223 A15 0.93562 -0.00053 0.00000 -0.00447 -0.00473 0.93089 A16 1.04075 -0.00052 0.00000 -0.00669 -0.00693 1.03382 A17 1.04299 -0.00055 0.00000 -0.00774 -0.00801 1.03498 A18 0.95997 -0.00052 0.00000 -0.00839 -0.00864 0.95133 A19 2.10044 -0.00023 0.00000 -0.01034 -0.01185 2.08859 A20 2.10639 -0.00014 0.00000 -0.00850 -0.01094 2.09545 A21 2.14867 0.00089 0.00000 0.03148 0.03131 2.17998 A22 2.03138 -0.00044 0.00000 -0.01277 -0.01443 2.01695 A23 2.08697 0.00019 0.00000 0.01924 0.01925 2.10621 A24 1.39683 0.00023 0.00000 0.01636 0.01665 1.41348 A25 2.19193 0.00101 0.00000 0.04503 0.04505 2.23698 A26 1.40629 0.00131 0.00000 0.04575 0.04608 1.45237 A27 1.42490 0.00120 0.00000 0.04428 0.04468 1.46958 A28 0.85782 -0.00026 0.00000 -0.00175 -0.00212 0.85570 A29 0.85584 -0.00040 0.00000 -0.00430 -0.00466 0.85119 A30 0.75830 -0.00010 0.00000 0.00066 0.00033 0.75864 A31 2.09987 -0.00020 0.00000 -0.00648 -0.00825 2.09162 A32 2.09978 -0.00017 0.00000 -0.01045 -0.01167 2.08811 A33 2.12552 0.00139 0.00000 0.04259 0.04254 2.16805 A34 2.02646 -0.00048 0.00000 -0.01274 -0.01369 2.01277 A35 2.22812 0.00055 0.00000 0.02654 0.02637 2.25449 A36 1.46402 0.00065 0.00000 0.02382 0.02395 1.48798 A37 1.44631 0.00074 0.00000 0.02580 0.02588 1.47219 A38 1.41510 0.00011 0.00000 0.01034 0.01049 1.42560 A39 2.10177 0.00016 0.00000 0.01400 0.01402 2.11579 A40 0.85000 -0.00027 0.00000 -0.00145 -0.00175 0.84825 A41 0.85100 -0.00009 0.00000 0.00158 0.00130 0.85230 A42 0.75472 -0.00004 0.00000 0.00173 0.00144 0.75616 A43 0.79884 -0.00060 0.00000 -0.01505 -0.01513 0.78371 A44 0.79491 -0.00058 0.00000 -0.01288 -0.01302 0.78190 A45 2.08471 0.00027 0.00000 0.01857 0.01836 2.10307 A46 0.93677 -0.00053 0.00000 -0.00488 -0.00512 0.93165 A47 1.04323 -0.00054 0.00000 -0.00753 -0.00775 1.03548 A48 1.84241 0.00059 0.00000 0.02570 0.02551 1.86792 A49 1.74379 -0.00118 0.00000 -0.03182 -0.03187 1.71191 A50 1.04531 -0.00055 0.00000 -0.00841 -0.00869 1.03662 A51 0.96295 -0.00054 0.00000 -0.00927 -0.00953 0.95342 A52 1.43917 0.00073 0.00000 0.02981 0.02974 1.46890 A53 1.95086 -0.00141 0.00000 -0.04086 -0.04101 1.90985 A54 1.83851 0.00068 0.00000 0.02738 0.02722 1.86574 A55 1.75609 -0.00141 0.00000 -0.03852 -0.03857 1.71752 A56 1.43965 0.00074 0.00000 0.02931 0.02926 1.46891 A57 1.95911 -0.00158 0.00000 -0.04595 -0.04606 1.91305 A58 2.06714 -0.00002 0.00000 -0.00080 -0.00046 2.06667 A59 2.06610 0.00002 0.00000 -0.00001 0.00028 2.06638 A60 2.12388 -0.00042 0.00000 -0.01087 -0.01282 2.11106 A61 0.85336 -0.00013 0.00000 0.00064 0.00030 0.85366 A62 0.85339 -0.00031 0.00000 -0.00311 -0.00352 0.84988 A63 2.20036 0.00083 0.00000 0.03846 0.03843 2.23879 A64 0.76261 -0.00017 0.00000 -0.00144 -0.00186 0.76075 A65 2.10035 0.00015 0.00000 0.01564 0.01565 2.11600 A66 1.41878 0.00100 0.00000 0.03685 0.03715 1.45592 A67 2.13111 0.00123 0.00000 0.04009 0.03989 2.17100 A68 1.40583 0.00023 0.00000 0.01466 0.01496 1.42080 A69 1.43735 0.00091 0.00000 0.03621 0.03655 1.47390 A70 2.10370 -0.00022 0.00000 -0.01168 -0.01321 2.09049 A71 2.10412 -0.00016 0.00000 -0.00794 -0.01041 2.09371 A72 2.02895 -0.00047 0.00000 -0.01186 -0.01328 2.01567 A73 0.85066 -0.00034 0.00000 -0.00199 -0.00227 0.84839 A74 0.85547 -0.00021 0.00000 -0.00076 -0.00106 0.85441 A75 2.21351 0.00077 0.00000 0.03414 0.03403 2.24754 A76 0.75176 0.00001 0.00000 0.00312 0.00290 0.75466 A77 2.13617 0.00110 0.00000 0.03618 0.03617 2.17234 A78 1.44806 0.00094 0.00000 0.03230 0.03248 1.48055 A79 1.41838 0.00005 0.00000 0.00870 0.00881 1.42720 A80 1.42833 0.00106 0.00000 0.03518 0.03534 1.46367 A81 2.10363 0.00011 0.00000 0.01300 0.01299 2.11662 A82 2.10148 -0.00016 0.00000 -0.00683 -0.00871 2.09277 A83 2.09731 -0.00019 0.00000 -0.00959 -0.01071 2.08661 A84 2.02820 -0.00047 0.00000 -0.01325 -0.01425 2.01395 D1 3.01743 -0.00111 0.00000 -0.05418 -0.05381 2.96362 D2 0.20492 0.00186 0.00000 0.06040 0.06016 0.26508 D3 -1.55215 -0.00036 0.00000 -0.01777 -0.01809 -1.57024 D4 -0.37038 -0.00307 0.00000 -0.10814 -0.10740 -0.47778 D5 3.10030 -0.00010 0.00000 0.00644 0.00657 3.10687 D6 1.34324 -0.00232 0.00000 -0.07173 -0.07169 1.27155 D7 -1.27616 -0.00114 0.00000 -0.04447 -0.04419 -1.32035 D8 2.19452 0.00184 0.00000 0.07011 0.06978 2.26430 D9 0.43745 -0.00038 0.00000 -0.00806 -0.00848 0.42898 D10 -1.63673 -0.00099 0.00000 -0.04141 -0.04133 -1.67806 D11 1.83395 0.00198 0.00000 0.07316 0.07264 1.90659 D12 0.07688 -0.00024 0.00000 -0.00501 -0.00561 0.07127 D13 -0.22979 -0.00167 0.00000 -0.04741 -0.04735 -0.27714 D14 -3.00111 0.00108 0.00000 0.04787 0.04752 -2.95359 D15 1.55980 0.00010 0.00000 0.01207 0.01226 1.57205 D16 -3.12537 0.00029 0.00000 0.00662 0.00636 -3.11901 D17 0.38649 0.00304 0.00000 0.10190 0.10123 0.48772 D18 -1.33579 0.00206 0.00000 0.06610 0.06597 -1.26982 D19 -2.22781 -0.00148 0.00000 -0.05271 -0.05267 -2.28048 D20 1.28405 0.00127 0.00000 0.04258 0.04220 1.32625 D21 -0.43823 0.00030 0.00000 0.00678 0.00694 -0.43129 D22 -1.87002 -0.00162 0.00000 -0.05462 -0.05436 -1.92438 D23 1.64184 0.00113 0.00000 0.04067 0.04052 1.68236 D24 -0.08044 0.00015 0.00000 0.00486 0.00525 -0.07519 D25 2.43590 -0.00003 0.00000 -0.00342 -0.00343 2.43246 D26 -2.43867 0.00007 0.00000 0.00470 0.00473 -2.43394 D27 -3.13960 -0.00001 0.00000 -0.00084 -0.00085 -3.14045 D28 1.73166 -0.00011 0.00000 -0.00760 -0.00763 1.72403 D29 3.14028 -0.00001 0.00000 0.00053 0.00053 3.14082 D30 2.43935 -0.00009 0.00000 -0.00501 -0.00505 2.43431 D31 3.13760 0.00001 0.00000 0.00115 0.00117 3.13877 D32 -1.73697 0.00010 0.00000 0.00928 0.00934 -1.72763 D33 -2.43790 0.00002 0.00000 0.00373 0.00376 -2.43414 D34 2.51070 -0.00023 0.00000 -0.01359 -0.01375 2.49696 D35 1.47764 -0.00021 0.00000 -0.01277 -0.01270 1.46494 D36 2.02478 -0.00061 0.00000 -0.01881 -0.01912 2.00566 D37 -1.61358 -0.00061 0.00000 -0.02071 -0.02106 -1.63464 D38 -2.64665 -0.00059 0.00000 -0.01989 -0.02001 -2.66665 D39 -2.09950 -0.00099 0.00000 -0.02593 -0.02643 -2.12593 D40 -2.05842 -0.00002 0.00000 -0.00074 -0.00104 -2.05946 D41 -3.09148 0.00000 0.00000 0.00008 0.00001 -3.09147 D42 -2.54434 -0.00039 0.00000 -0.00596 -0.00641 -2.55075 D43 -2.52383 -0.00005 0.00000 0.00087 0.00054 -2.52329 D44 2.72629 -0.00003 0.00000 0.00169 0.00159 2.72788 D45 -3.00975 -0.00042 0.00000 -0.00434 -0.00484 -3.01459 D46 -1.48449 0.00038 0.00000 0.01532 0.01545 -1.46903 D47 -2.50249 0.00010 0.00000 0.00958 0.00973 -2.49276 D48 -2.01931 0.00060 0.00000 0.01860 0.01881 -2.00050 D49 2.64432 0.00066 0.00000 0.02022 0.02061 2.66493 D50 1.62632 0.00038 0.00000 0.01448 0.01488 1.64120 D51 2.10950 0.00088 0.00000 0.02350 0.02397 2.13347 D52 3.08480 0.00010 0.00000 0.00201 0.00219 3.08700 D53 2.06680 -0.00018 0.00000 -0.00373 -0.00353 2.06327 D54 2.54998 0.00033 0.00000 0.00529 0.00555 2.55554 D55 -2.73692 0.00017 0.00000 0.00239 0.00262 -2.73430 D56 2.52827 -0.00011 0.00000 -0.00335 -0.00311 2.52516 D57 3.01145 0.00040 0.00000 0.00567 0.00598 3.01742 D58 -2.55373 -0.00026 0.00000 -0.00290 -0.00319 -2.55692 D59 -3.01529 -0.00035 0.00000 -0.00334 -0.00365 -3.01894 D60 2.02217 -0.00060 0.00000 -0.01827 -0.01849 2.00368 D61 -2.10842 -0.00088 0.00000 -0.02247 -0.02291 -2.13133 D62 -2.06953 0.00019 0.00000 0.00422 0.00400 -2.06553 D63 -2.53109 0.00010 0.00000 0.00379 0.00355 -2.52754 D64 2.50637 -0.00015 0.00000 -0.01115 -0.01130 2.49507 D65 -1.62422 -0.00043 0.00000 -0.01535 -0.01572 -1.63994 D66 -3.09312 0.00002 0.00000 0.00036 0.00023 -3.09289 D67 2.72851 -0.00008 0.00000 -0.00008 -0.00023 2.72829 D68 1.48279 -0.00033 0.00000 -0.01501 -0.01507 1.46772 D69 -2.64780 -0.00060 0.00000 -0.01921 -0.01949 -2.66730 D70 2.02683 0.00024 0.00000 0.00964 0.00920 2.03603 D71 0.93397 -0.00042 0.00000 -0.01899 -0.01875 0.91522 D72 2.54220 0.00047 0.00000 0.00874 0.00910 2.55131 D73 3.00823 0.00047 0.00000 0.00681 0.00724 3.01546 D74 -2.02607 0.00064 0.00000 0.02085 0.02108 -2.00500 D75 2.09937 0.00103 0.00000 0.02808 0.02856 2.12793 D76 3.08318 0.00013 0.00000 0.00243 0.00259 3.08577 D77 -2.73398 0.00013 0.00000 0.00050 0.00072 -2.73326 D78 -1.48510 0.00030 0.00000 0.01454 0.01456 -1.47054 D79 2.64035 0.00068 0.00000 0.02176 0.02204 2.66239 D80 2.05846 0.00001 0.00000 0.00004 0.00034 2.05879 D81 2.52448 0.00001 0.00000 -0.00189 -0.00153 2.52295 D82 -2.50982 0.00018 0.00000 0.01215 0.01231 -2.49751 D83 1.61563 0.00056 0.00000 0.01937 0.01979 1.63542 D84 -2.02237 -0.00049 0.00000 -0.01302 -0.01284 -2.03521 D85 -0.92266 0.00026 0.00000 0.01411 0.01368 -0.90898 D86 0.43661 -0.00027 0.00000 -0.00679 -0.00702 0.42959 D87 -1.27967 -0.00127 0.00000 -0.04600 -0.04554 -1.32521 D88 2.19654 0.00176 0.00000 0.06625 0.06605 2.26259 D89 0.07771 -0.00015 0.00000 -0.00449 -0.00497 0.07275 D90 -1.63857 -0.00114 0.00000 -0.04369 -0.04349 -1.68206 D91 1.83764 0.00189 0.00000 0.06855 0.06811 1.90574 D92 -1.55399 -0.00015 0.00000 -0.01383 -0.01409 -1.56808 D93 3.01291 -0.00114 0.00000 -0.05303 -0.05261 2.96031 D94 0.20594 0.00189 0.00000 0.05922 0.05898 0.26492 D95 1.34027 -0.00212 0.00000 -0.06825 -0.06814 1.27213 D96 -0.37602 -0.00312 0.00000 -0.10745 -0.10666 -0.48268 D97 3.10019 -0.00008 0.00000 0.00479 0.00493 3.10513 D98 -0.44258 0.00041 0.00000 0.00837 0.00875 -0.43383 D99 -2.21904 -0.00159 0.00000 -0.05781 -0.05763 -2.27667 D100 1.28972 0.00109 0.00000 0.03827 0.03806 1.32778 D101 -0.08195 0.00024 0.00000 0.00513 0.00572 -0.07623 D102 -1.85841 -0.00175 0.00000 -0.06105 -0.06066 -1.91907 D103 1.65035 0.00093 0.00000 0.03503 0.03503 1.68538 D104 1.54404 0.00035 0.00000 0.01834 0.01862 1.56266 D105 -0.23241 -0.00165 0.00000 -0.04784 -0.04776 -0.28018 D106 -3.00684 0.00103 0.00000 0.04824 0.04792 -2.95891 D107 -1.35036 0.00233 0.00000 0.07284 0.07276 -1.27760 D108 -3.12681 0.00033 0.00000 0.00666 0.00638 -3.12043 D109 0.38195 0.00301 0.00000 0.10274 0.10207 0.48402 Item Value Threshold Converged? Maximum Force 0.004086 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.093048 0.001800 NO RMS Displacement 0.013622 0.001200 NO Predicted change in Energy=-5.334647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236913 -1.991934 3.326383 2 1 0 0.252213 -0.916531 3.338875 3 6 0 1.418716 -2.663941 3.079687 4 1 0 1.465555 -3.726279 3.223286 5 1 0 2.356881 -2.145254 3.147511 6 6 0 -0.983972 -2.631477 3.204442 7 1 0 -1.893075 -2.086297 3.380300 8 1 0 -1.046245 -3.691525 3.362859 9 6 0 0.100545 -3.413335 0.877755 10 1 0 0.084457 -4.488820 0.871051 11 6 0 1.320142 -2.774695 0.998602 12 1 0 1.384808 -1.714945 0.841172 13 1 0 2.230698 -3.322257 0.839056 14 6 0 -1.082676 -2.739287 1.120468 15 1 0 -2.020340 -3.257348 1.040502 16 1 0 -1.128611 -1.677878 0.966431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075584 0.000000 3 C 1.381706 2.116921 0.000000 4 H 2.127944 3.062719 1.073022 0.000000 5 H 2.133019 2.444588 1.074146 1.816547 0.000000 6 C 1.383635 2.118317 2.406144 2.683120 3.376530 7 H 2.132758 2.443835 3.375204 3.740934 4.256735 8 H 2.129891 3.063847 2.685544 2.515915 3.744142 9 C 2.834565 3.509152 2.673513 2.731795 3.442510 10 H 3.505188 4.345060 3.160460 2.832298 3.979759 11 C 2.684151 3.173346 2.086360 2.424021 2.467557 12 H 2.751483 2.856354 2.431603 3.118726 2.539546 13 H 3.454234 3.993872 2.472472 2.536381 2.594267 14 C 2.676922 3.166338 3.178235 3.448112 4.036376 15 H 3.452784 3.990794 4.041969 4.139554 4.983604 16 H 2.744569 2.848651 3.453556 4.002380 4.138141 6 7 8 9 10 6 C 0.000000 7 H 1.074530 0.000000 8 H 1.073627 1.814988 0.000000 9 C 2.683459 3.463854 2.751046 0.000000 10 H 3.167961 3.997384 2.850135 1.075626 0.000000 11 C 3.192990 4.058465 3.468440 1.381985 2.116935 12 H 3.469322 4.162882 4.021913 2.129600 3.063689 13 H 4.050473 4.999102 4.152624 2.132450 2.442999 14 C 2.089094 2.487968 2.436473 1.383207 2.117846 15 H 2.479599 2.619582 2.555525 2.132832 2.444465 16 H 2.436999 2.564757 3.131202 2.128497 3.063010 11 12 13 14 15 11 C 0.000000 12 H 1.073329 0.000000 13 H 1.074426 1.816311 0.000000 14 C 2.406167 2.686216 3.376017 0.000000 15 H 3.375430 3.743497 4.256303 1.074242 0.000000 16 H 2.683362 2.516811 3.742347 1.073512 1.815322 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 -1.380760 -0.096474 0.308032 2 1 0 -1.716419 -0.120935 1.329608 3 6 0 -0.919868 -1.268026 -0.261317 4 1 0 -0.735730 -1.308606 -1.317642 5 1 0 -1.122391 -2.211537 0.210446 6 6 0 -1.095783 1.131679 -0.261943 7 1 0 -1.445570 2.032911 0.207147 8 1 0 -0.928604 1.199904 -1.320278 9 6 0 1.379191 0.095698 -0.308810 10 1 0 1.709342 0.120843 -1.332206 11 6 0 1.095504 -1.131140 0.260638 12 1 0 0.927521 -1.201772 1.318384 13 1 0 1.430486 -2.034098 -0.215645 14 6 0 0.921454 1.268721 0.263689 15 1 0 1.135373 2.211945 -0.203819 16 1 0 0.747564 1.308594 1.322273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5763934 3.9879066 2.4712182 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 231.4844059617 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) = -231.616933209 A.U. after 14 cycles Convg = 0.3162D-08 -V/T = 2.0016 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 0.000432409 -0.000901806 0.011643239 2 1 0.000025476 -0.000057533 0.001148395 3 6 -0.000442655 0.003625212 -0.009920140 4 1 0.001166060 0.000677901 0.003145377 5 1 0.000461365 -0.000681454 0.002961032 6 6 0.000564835 0.003677464 -0.010165281 7 1 -0.000170321 -0.000654570 0.001667166 8 1 -0.000518418 0.000901988 0.002341474 9 6 -0.000896334 0.000924359 -0.011807271 10 1 -0.000045112 0.000064570 -0.001223276 11 6 -0.000365485 -0.003702513 0.009992476 12 1 0.000550148 -0.000833728 -0.002718459 13 1 0.000104739 0.000751673 -0.002589400 14 6 0.000571568 -0.003575548 0.009994386 15 1 -0.000457223 0.000594552 -0.002124515 16 1 -0.000981050 -0.000810568 -0.002345202 ------------------------------------------------------------------- Cartesian Forces: Max 0.011807271 RMS 0.004069443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001818811 RMS 0.000521530 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02537 0.00306 0.00491 0.00604 0.00802 Eigenvalues --- 0.00804 0.00929 0.00994 0.01119 0.01144 Eigenvalues --- 0.01167 0.01191 0.01230 0.01240 0.01424 Eigenvalues --- 0.01466 0.01668 0.01999 0.02039 0.02691 Eigenvalues --- 0.03201 0.03515 0.03608 0.04748 0.05778 Eigenvalues --- 0.06004 0.06237 0.07135 0.18051 0.22852 Eigenvalues --- 0.23213 0.26320 0.26557 0.27256 0.28428 Eigenvalues --- 0.29346 0.31751 0.31826 0.32085 0.33736 Eigenvalues --- 0.39067 0.39111 Eigenvectors required to have negative eigenvalues: R12 R21 R24 R14 R16 1 0.30961 -0.29724 -0.18211 0.17812 0.16096 R22 R23 R26 R13 R17 1 -0.16049 -0.16033 -0.16017 0.15929 0.15876 RFO step: Lambda0=4.240457742D-07 Lambda=-3.75046488D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.01339138 RMS(Int)= 0.00059549 Iteration 2 RMS(Cart)= 0.00030195 RMS(Int)= 0.00049910 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00049910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03256 -0.00004 0.00000 0.00037 0.00037 2.03293 R2 2.61105 0.00021 0.00000 0.01044 0.01088 2.62193 R3 2.61469 -0.00007 0.00000 0.00744 0.00819 2.62288 R4 5.35655 0.00182 0.00000 0.08278 0.08262 5.43917 R5 5.07231 0.00043 0.00000 -0.00052 -0.00090 5.07141 R6 5.19955 0.00083 0.00000 0.03669 0.03708 5.23663 R7 5.05865 0.00059 0.00000 0.01130 0.01087 5.06952 R8 5.18648 0.00097 0.00000 0.04471 0.04496 5.23145 R9 2.02772 0.00008 0.00000 0.00156 0.00167 2.02939 R10 2.02984 -0.00008 0.00000 0.00251 0.00291 2.03275 R11 5.05221 0.00074 0.00000 0.01733 0.01692 5.06913 R12 3.94265 -0.00091 0.00000 -0.08552 -0.08561 3.85704 R13 4.59506 -0.00059 0.00000 -0.05120 -0.05124 4.54383 R14 4.67230 0.00017 0.00000 -0.00721 -0.00756 4.66474 R15 5.16234 0.00126 0.00000 0.06557 0.06583 5.22818 R16 4.58074 -0.00050 0.00000 -0.04150 -0.04163 4.53911 R17 4.66301 0.00045 0.00000 0.00384 0.00350 4.66651 R18 2.03057 0.00004 0.00000 0.00181 0.00193 2.03250 R19 2.02886 0.00005 0.00000 0.00081 0.00080 2.02966 R20 5.07100 0.00032 0.00000 -0.00113 -0.00155 5.06945 R21 3.94782 -0.00109 0.00000 -0.09110 -0.09114 3.85668 R22 4.68576 0.00011 0.00000 -0.01840 -0.01860 4.66717 R23 4.60526 -0.00082 0.00000 -0.06208 -0.06212 4.54314 R24 4.70158 -0.00020 0.00000 -0.03307 -0.03325 4.66833 R25 5.19872 0.00072 0.00000 0.03243 0.03284 5.23156 R26 4.60427 -0.00080 0.00000 -0.06124 -0.06126 4.54301 R27 2.03264 -0.00006 0.00000 0.00035 0.00035 2.03299 R28 2.61157 0.00002 0.00000 0.00987 0.01058 2.62216 R29 2.61388 0.00010 0.00000 0.00824 0.00877 2.62265 R30 2.02830 0.00004 0.00000 0.00123 0.00131 2.02960 R31 2.03037 -0.00007 0.00000 0.00217 0.00252 2.03289 R32 2.03002 0.00002 0.00000 0.00226 0.00244 2.03246 R33 2.02864 0.00007 0.00000 0.00094 0.00091 2.02955 A1 2.06711 -0.00006 0.00000 -0.00212 -0.00174 2.06537 A2 2.06658 -0.00006 0.00000 -0.00141 -0.00090 2.06568 A3 2.10841 0.00017 0.00000 0.02108 0.02081 2.12922 A4 1.87120 0.00036 0.00000 0.02862 0.02841 1.89961 A5 1.47455 0.00041 0.00000 0.03043 0.03035 1.50490 A6 1.87100 0.00033 0.00000 0.02835 0.02810 1.89911 A7 1.47330 0.00039 0.00000 0.03097 0.03082 1.50411 A8 2.11084 -0.00013 0.00000 -0.00858 -0.01046 2.10038 A9 1.70996 -0.00047 0.00000 -0.02643 -0.02646 1.68350 A10 1.90465 -0.00060 0.00000 -0.03318 -0.03327 1.87138 A11 1.71618 -0.00062 0.00000 -0.03266 -0.03274 1.68344 A12 1.91245 -0.00076 0.00000 -0.04041 -0.04054 1.87191 A13 0.78173 -0.00026 0.00000 -0.01063 -0.01079 0.77094 A14 0.78223 -0.00025 0.00000 -0.01100 -0.01108 0.77115 A15 0.93089 -0.00011 0.00000 -0.00009 -0.00036 0.93053 A16 1.03382 -0.00013 0.00000 -0.00136 -0.00161 1.03221 A17 1.03498 -0.00015 0.00000 -0.00238 -0.00267 1.03231 A18 0.95133 -0.00014 0.00000 -0.00198 -0.00223 0.94910 A19 2.08859 -0.00023 0.00000 -0.01178 -0.01335 2.07524 A20 2.09545 -0.00003 0.00000 -0.01090 -0.01307 2.08238 A21 2.17998 0.00046 0.00000 0.03176 0.03150 2.21147 A22 2.01695 -0.00038 0.00000 -0.02020 -0.02204 1.99491 A23 2.10621 0.00022 0.00000 0.02423 0.02422 2.13044 A24 1.41348 0.00023 0.00000 0.01845 0.01879 1.43228 A25 2.23698 0.00062 0.00000 0.04306 0.04310 2.28008 A26 1.45237 0.00073 0.00000 0.03988 0.04021 1.49258 A27 1.46958 0.00062 0.00000 0.04136 0.04170 1.51128 A28 0.85570 -0.00010 0.00000 0.00062 0.00030 0.85600 A29 0.85119 -0.00011 0.00000 -0.00161 -0.00196 0.84922 A30 0.75864 -0.00006 0.00000 0.00072 0.00036 0.75899 A31 2.09162 -0.00004 0.00000 -0.00826 -0.00989 2.08173 A32 2.08811 -0.00022 0.00000 -0.01134 -0.01255 2.07556 A33 2.16805 0.00073 0.00000 0.04196 0.04184 2.20989 A34 2.01277 -0.00034 0.00000 -0.01781 -0.01888 1.99390 A35 2.25449 0.00038 0.00000 0.02717 0.02706 2.28155 A36 1.48798 0.00032 0.00000 0.02368 0.02376 1.51174 A37 1.47219 0.00042 0.00000 0.02241 0.02250 1.49469 A38 1.42560 0.00015 0.00000 0.01004 0.01021 1.43580 A39 2.11579 0.00018 0.00000 0.01724 0.01722 2.13301 A40 0.84825 -0.00003 0.00000 0.00129 0.00103 0.84928 A41 0.85230 0.00000 0.00000 0.00378 0.00356 0.85585 A42 0.75616 -0.00001 0.00000 0.00262 0.00230 0.75846 A43 0.78371 -0.00025 0.00000 -0.01238 -0.01250 0.77122 A44 0.78190 -0.00026 0.00000 -0.01050 -0.01061 0.77129 A45 2.10307 0.00019 0.00000 0.02404 0.02377 2.12683 A46 0.93165 -0.00011 0.00000 -0.00060 -0.00085 0.93079 A47 1.03548 -0.00015 0.00000 -0.00242 -0.00266 1.03282 A48 1.86792 0.00034 0.00000 0.03023 0.02996 1.89789 A49 1.71191 -0.00050 0.00000 -0.02839 -0.02843 1.68349 A50 1.03662 -0.00015 0.00000 -0.00353 -0.00383 1.03279 A51 0.95342 -0.00015 0.00000 -0.00341 -0.00366 0.94977 A52 1.46890 0.00041 0.00000 0.03389 0.03378 1.50268 A53 1.90985 -0.00065 0.00000 -0.03734 -0.03747 1.87239 A54 1.86574 0.00039 0.00000 0.03159 0.03134 1.89708 A55 1.71752 -0.00060 0.00000 -0.03309 -0.03310 1.68442 A56 1.46891 0.00043 0.00000 0.03325 0.03313 1.50204 A57 1.91305 -0.00074 0.00000 -0.04024 -0.04031 1.87275 A58 2.06667 -0.00008 0.00000 -0.00181 -0.00129 2.06538 A59 2.06638 -0.00006 0.00000 -0.00141 -0.00092 2.06546 A60 2.11106 -0.00012 0.00000 -0.00884 -0.01081 2.10026 A61 0.85366 -0.00002 0.00000 0.00237 0.00207 0.85573 A62 0.84988 -0.00006 0.00000 -0.00044 -0.00079 0.84909 A63 2.23879 0.00055 0.00000 0.03965 0.03967 2.27846 A64 0.76075 -0.00010 0.00000 -0.00125 -0.00169 0.75906 A65 2.11600 0.00018 0.00000 0.01776 0.01771 2.13371 A66 1.45592 0.00058 0.00000 0.03469 0.03502 1.49094 A67 2.17100 0.00063 0.00000 0.03921 0.03895 2.20995 A68 1.42080 0.00022 0.00000 0.01409 0.01441 1.43521 A69 1.47390 0.00049 0.00000 0.03623 0.03651 1.51041 A70 2.09049 -0.00026 0.00000 -0.01288 -0.01437 2.07612 A71 2.09371 -0.00003 0.00000 -0.01023 -0.01256 2.08114 A72 2.01567 -0.00036 0.00000 -0.01896 -0.02048 1.99519 A73 0.84839 -0.00007 0.00000 0.00100 0.00075 0.84914 A74 0.85441 -0.00007 0.00000 0.00187 0.00162 0.85602 A75 2.24754 0.00049 0.00000 0.03343 0.03337 2.28091 A76 0.75466 0.00001 0.00000 0.00391 0.00366 0.75832 A77 2.17234 0.00059 0.00000 0.03752 0.03742 2.20976 A78 1.48055 0.00047 0.00000 0.03052 0.03064 1.51119 A79 1.42720 0.00012 0.00000 0.00874 0.00887 1.43606 A80 1.46367 0.00058 0.00000 0.03012 0.03028 1.49396 A81 2.11662 0.00016 0.00000 0.01659 0.01655 2.13317 A82 2.09277 -0.00003 0.00000 -0.00894 -0.01067 2.08210 A83 2.08661 -0.00023 0.00000 -0.01027 -0.01142 2.07519 A84 2.01395 -0.00034 0.00000 -0.01864 -0.01977 1.99418 D1 2.96362 -0.00075 0.00000 -0.06492 -0.06446 2.89916 D2 0.26508 0.00096 0.00000 0.04941 0.04911 0.31419 D3 -1.57024 -0.00028 0.00000 -0.02611 -0.02640 -1.59664 D4 -0.47778 -0.00171 0.00000 -0.11088 -0.11016 -0.58794 D5 3.10687 0.00000 0.00000 0.00346 0.00341 3.11028 D6 1.27155 -0.00124 0.00000 -0.07207 -0.07210 1.19944 D7 -1.32035 -0.00068 0.00000 -0.04900 -0.04869 -1.36904 D8 2.26430 0.00103 0.00000 0.06533 0.06488 2.32917 D9 0.42898 -0.00021 0.00000 -0.01019 -0.01064 0.41834 D10 -1.67806 -0.00065 0.00000 -0.04738 -0.04715 -1.72521 D11 1.90659 0.00106 0.00000 0.06695 0.06642 1.97300 D12 0.07127 -0.00017 0.00000 -0.00857 -0.00910 0.06217 D13 -0.27714 -0.00085 0.00000 -0.03855 -0.03843 -0.31557 D14 -2.95359 0.00070 0.00000 0.05635 0.05597 -2.89762 D15 1.57205 0.00015 0.00000 0.02166 0.02190 1.59396 D16 -3.11901 0.00011 0.00000 0.00751 0.00742 -3.11160 D17 0.48772 0.00166 0.00000 0.10241 0.10182 0.58954 D18 -1.26982 0.00112 0.00000 0.06772 0.06775 -1.20207 D19 -2.28048 -0.00085 0.00000 -0.05091 -0.05075 -2.33123 D20 1.32625 0.00070 0.00000 0.04399 0.04365 1.36990 D21 -0.43129 0.00016 0.00000 0.00930 0.00958 -0.42171 D22 -1.92438 -0.00088 0.00000 -0.05163 -0.05136 -1.97574 D23 1.68236 0.00067 0.00000 0.04327 0.04304 1.72540 D24 -0.07519 0.00012 0.00000 0.00858 0.00898 -0.06621 D25 2.43246 -0.00009 0.00000 -0.00639 -0.00643 2.42604 D26 -2.43394 0.00010 0.00000 0.00767 0.00773 -2.42621 D27 -3.14045 0.00000 0.00000 -0.00046 -0.00047 -3.14092 D28 1.72403 -0.00020 0.00000 -0.01378 -0.01388 1.71015 D29 3.14082 -0.00001 0.00000 0.00028 0.00028 3.14109 D30 2.43431 -0.00011 0.00000 -0.00786 -0.00792 2.42638 D31 3.13877 0.00000 0.00000 0.00156 0.00157 3.14034 D32 -1.72763 0.00019 0.00000 0.01562 0.01573 -1.71191 D33 -2.43414 0.00009 0.00000 0.00749 0.00752 -2.42662 D34 2.49696 -0.00024 0.00000 -0.02061 -0.02087 2.47609 D35 1.46494 -0.00014 0.00000 -0.01786 -0.01781 1.44713 D36 2.00566 -0.00040 0.00000 -0.02015 -0.02048 1.98518 D37 -1.63464 -0.00046 0.00000 -0.02659 -0.02693 -1.66157 D38 -2.66665 -0.00036 0.00000 -0.02384 -0.02387 -2.69053 D39 -2.12593 -0.00062 0.00000 -0.02613 -0.02654 -2.15247 D40 -2.05946 -0.00009 0.00000 -0.00502 -0.00534 -2.06480 D41 -3.09147 0.00001 0.00000 -0.00227 -0.00229 -3.09376 D42 -2.55075 -0.00026 0.00000 -0.00456 -0.00495 -2.55570 D43 -2.52329 -0.00007 0.00000 -0.00261 -0.00294 -2.52624 D44 2.72788 0.00003 0.00000 0.00014 0.00011 2.72799 D45 -3.01459 -0.00023 0.00000 -0.00215 -0.00255 -3.01714 D46 -1.46903 0.00025 0.00000 0.02071 0.02084 -1.44820 D47 -2.49276 0.00017 0.00000 0.01658 0.01682 -2.47594 D48 -2.00050 0.00039 0.00000 0.01890 0.01915 -1.98135 D49 2.66493 0.00042 0.00000 0.02478 0.02503 2.68995 D50 1.64120 0.00033 0.00000 0.02065 0.02101 1.66221 D51 2.13347 0.00055 0.00000 0.02297 0.02333 2.15680 D52 3.08700 0.00005 0.00000 0.00459 0.00471 3.09170 D53 2.06327 -0.00003 0.00000 0.00046 0.00069 2.06396 D54 2.55554 0.00019 0.00000 0.00278 0.00301 2.55855 D55 -2.73430 0.00005 0.00000 0.00368 0.00381 -2.73049 D56 2.52516 -0.00004 0.00000 -0.00045 -0.00020 2.52495 D57 3.01742 0.00019 0.00000 0.00187 0.00212 3.01954 D58 -2.55692 -0.00016 0.00000 -0.00114 -0.00138 -2.55830 D59 -3.01894 -0.00017 0.00000 -0.00035 -0.00058 -3.01952 D60 2.00368 -0.00039 0.00000 -0.01955 -0.01979 1.98389 D61 -2.13133 -0.00056 0.00000 -0.02296 -0.02327 -2.15460 D62 -2.06553 0.00004 0.00000 -0.00021 -0.00047 -2.06600 D63 -2.52754 0.00003 0.00000 0.00058 0.00033 -2.52722 D64 2.49507 -0.00020 0.00000 -0.01862 -0.01888 2.47619 D65 -1.63994 -0.00036 0.00000 -0.02202 -0.02236 -1.66230 D66 -3.09289 0.00002 0.00000 -0.00170 -0.00178 -3.09467 D67 2.72829 0.00001 0.00000 -0.00091 -0.00098 2.72731 D68 1.46772 -0.00021 0.00000 -0.02011 -0.02019 1.44753 D69 -2.66730 -0.00037 0.00000 -0.02352 -0.02367 -2.69096 D70 2.03603 0.00004 0.00000 0.00189 0.00155 2.03758 D71 0.91522 -0.00018 0.00000 -0.01446 -0.01428 0.90095 D72 2.55131 0.00028 0.00000 0.00602 0.00634 2.55764 D73 3.01546 0.00024 0.00000 0.00325 0.00357 3.01904 D74 -2.00500 0.00041 0.00000 0.02176 0.02203 -1.98297 D75 2.12793 0.00063 0.00000 0.02712 0.02752 2.15545 D76 3.08577 0.00008 0.00000 0.00523 0.00533 3.09110 D77 -2.73326 0.00004 0.00000 0.00246 0.00257 -2.73069 D78 -1.47054 0.00021 0.00000 0.02097 0.02103 -1.44951 D79 2.66239 0.00043 0.00000 0.02633 0.02652 2.68891 D80 2.05879 0.00008 0.00000 0.00404 0.00435 2.06314 D81 2.52295 0.00004 0.00000 0.00127 0.00159 2.52454 D82 -2.49751 0.00021 0.00000 0.01978 0.02004 -2.47747 D83 1.63542 0.00043 0.00000 0.02514 0.02554 1.66096 D84 -2.03521 -0.00016 0.00000 -0.00464 -0.00454 -2.03975 D85 -0.90898 0.00011 0.00000 0.01006 0.00974 -0.89923 D86 0.42959 -0.00016 0.00000 -0.00948 -0.00983 0.41976 D87 -1.32521 -0.00070 0.00000 -0.04674 -0.04631 -1.37152 D88 2.26259 0.00101 0.00000 0.06451 0.06416 2.32675 D89 0.07275 -0.00013 0.00000 -0.00854 -0.00901 0.06374 D90 -1.68206 -0.00068 0.00000 -0.04579 -0.04549 -1.72755 D91 1.90574 0.00104 0.00000 0.06546 0.06498 1.97073 D92 -1.56808 -0.00020 0.00000 -0.02502 -0.02531 -1.59339 D93 2.96031 -0.00074 0.00000 -0.06228 -0.06179 2.89852 D94 0.26492 0.00097 0.00000 0.04898 0.04868 0.31361 D95 1.27213 -0.00116 0.00000 -0.07051 -0.07054 1.20158 D96 -0.48268 -0.00171 0.00000 -0.10777 -0.10703 -0.58970 D97 3.10513 0.00001 0.00000 0.00349 0.00345 3.10857 D98 -0.43383 0.00024 0.00000 0.01115 0.01161 -0.42222 D99 -2.27667 -0.00089 0.00000 -0.05480 -0.05451 -2.33117 D100 1.32778 0.00064 0.00000 0.04177 0.04155 1.36934 D101 -0.07623 0.00019 0.00000 0.00929 0.00984 -0.06640 D102 -1.91907 -0.00093 0.00000 -0.05665 -0.05628 -1.97535 D103 1.68538 0.00059 0.00000 0.03991 0.03978 1.72516 D104 1.56266 0.00029 0.00000 0.02835 0.02866 1.59132 D105 -0.28018 -0.00083 0.00000 -0.03759 -0.03746 -0.31763 D106 -2.95891 0.00070 0.00000 0.05897 0.05860 -2.90031 D107 -1.27760 0.00126 0.00000 0.07390 0.07396 -1.20363 D108 -3.12043 0.00013 0.00000 0.00796 0.00784 -3.11259 D109 0.48402 0.00166 0.00000 0.10452 0.10390 0.58792 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.096006 0.001800 NO RMS Displacement 0.013406 0.001200 NO Predicted change in Energy=-2.322699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240143 -1.985057 3.346811 2 1 0 0.256959 -0.910090 3.385135 3 6 0 1.421883 -2.652322 3.058186 4 1 0 1.477464 -3.709976 3.235820 5 1 0 2.358806 -2.135273 3.167445 6 6 0 -0.982660 -2.619584 3.177754 7 1 0 -1.889091 -2.077130 3.380089 8 1 0 -1.049934 -3.675424 3.362854 9 6 0 0.096642 -3.420221 0.855982 10 1 0 0.079335 -4.495298 0.820247 11 6 0 1.319510 -2.786409 1.024114 12 1 0 1.388081 -1.730953 0.837488 13 1 0 2.225515 -3.331215 0.825107 14 6 0 -1.084918 -2.751456 1.143722 15 1 0 -2.022079 -3.267460 1.033093 16 1 0 -1.139648 -1.693934 0.964531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075782 0.000000 3 C 1.387464 2.121159 0.000000 4 H 2.125706 3.057988 1.073906 0.000000 5 H 2.131541 2.442585 1.075687 1.805860 0.000000 6 C 1.387967 2.121799 2.407736 2.691568 3.376397 7 H 2.131484 2.442855 3.375947 3.744422 4.253613 8 H 2.126474 3.058682 2.692478 2.530824 3.745631 9 C 2.878284 3.566942 2.682469 2.766633 3.480135 10 H 3.565206 4.411794 3.194897 2.899394 4.034234 11 C 2.683676 3.197500 2.041056 2.401992 2.469409 12 H 2.771107 2.905815 2.404489 3.110710 2.556263 13 H 3.480349 4.036186 2.468474 2.552367 2.633361 14 C 2.682677 3.196122 3.155797 3.444043 4.041580 15 H 3.480732 4.035258 4.042310 4.158681 5.002945 16 H 2.768364 2.902456 3.444320 4.009046 4.157738 6 7 8 9 10 6 C 0.000000 7 H 1.075553 0.000000 8 H 1.074051 1.805277 0.000000 9 C 2.682636 3.481113 2.768424 0.000000 10 H 3.194367 4.034233 2.900396 1.075810 0.000000 11 C 3.156894 4.043367 3.445913 1.387585 2.121296 12 H 3.447742 4.162273 4.012774 2.126448 3.058548 13 H 4.041504 5.003064 4.157789 2.130957 2.441558 14 C 2.040866 2.470374 2.404057 1.387849 2.121582 15 H 2.469758 2.634950 2.557203 2.131591 2.443119 16 H 2.404128 2.558012 3.112283 2.126091 3.058493 11 12 13 14 15 11 C 0.000000 12 H 1.074020 0.000000 13 H 1.075761 1.806180 0.000000 14 C 2.407655 2.692755 3.375886 0.000000 15 H 3.376049 3.745438 4.253161 1.075532 0.000000 16 H 2.691563 2.531190 3.744923 1.073991 1.805372 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 -1.410570 0.006574 -0.286247 2 1 0 -1.787582 0.008210 -1.293801 3 6 0 -0.981220 1.208354 0.258214 4 1 0 -0.817690 1.269099 1.317857 5 1 0 -1.291950 2.132874 -0.195451 6 6 0 -0.992695 -1.199355 0.259252 7 1 0 -1.313659 -2.120683 -0.193462 8 1 0 -0.831082 -1.261689 1.319243 9 6 0 1.410100 -0.006725 0.286605 10 1 0 1.784716 -0.008967 1.295082 11 6 0 0.993324 1.199319 -0.258508 12 1 0 0.833218 1.263022 -1.318615 13 1 0 1.311898 2.120102 0.197488 14 6 0 0.981105 -1.208305 -0.259559 15 1 0 1.292815 -2.133014 0.192680 16 1 0 0.819053 -1.268128 -1.319567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5958753 4.0029455 2.4677436 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 231.5670487820 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) = -231.619176964 A.U. after 12 cycles Convg = 0.9503D-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 -0.000012764 -0.000958344 0.001221756 2 1 -0.000018830 -0.000080172 0.000554436 3 6 0.000006336 0.000792425 -0.002217624 4 1 0.000527538 0.000204227 0.000758264 5 1 0.000034186 -0.000250302 0.000187588 6 6 -0.000048060 0.000823722 -0.002376347 7 1 -0.000134390 -0.000152332 0.000119953 8 1 -0.000334550 0.000278571 0.000671950 9 6 -0.000068087 0.001076753 -0.001226045 10 1 -0.000040148 0.000101765 -0.000604374 11 6 0.000185416 -0.001032765 0.002184127 12 1 0.000375857 -0.000292726 -0.000660166 13 1 0.000042157 0.000363094 -0.000223610 14 6 0.000081533 -0.000799789 0.002402449 15 1 -0.000141052 0.000150842 -0.000120578 16 1 -0.000455142 -0.000224971 -0.000671779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402449 RMS 0.000832120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000357475 RMS 0.000121523 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02519 0.00306 0.00490 0.00624 0.00791 Eigenvalues --- 0.00796 0.00926 0.00970 0.01116 0.01136 Eigenvalues --- 0.01152 0.01185 0.01220 0.01231 0.01457 Eigenvalues --- 0.01506 0.01648 0.01983 0.02029 0.02700 Eigenvalues --- 0.03157 0.03486 0.03563 0.04733 0.05688 Eigenvalues --- 0.05880 0.06138 0.06927 0.17876 0.22761 Eigenvalues --- 0.23142 0.26267 0.26485 0.26881 0.28318 Eigenvalues --- 0.29164 0.31570 0.31662 0.31895 0.33612 Eigenvalues --- 0.39065 0.39105 Eigenvectors required to have negative eigenvalues: R12 R21 R24 R14 R16 1 -0.31195 0.30036 0.18301 -0.17916 -0.16196 R23 R22 R26 R17 R13 1 0.16149 0.16140 0.16126 -0.15993 -0.15959 RFO step: Lambda0=8.184396662D-08 Lambda=-2.62308162D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00475478 RMS(Int)= 0.00005229 Iteration 2 RMS(Cart)= 0.00002684 RMS(Int)= 0.00003967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 -0.00006 0.00000 0.00020 0.00020 2.03313 R2 2.62193 0.00019 0.00000 0.00363 0.00369 2.62562 R3 2.62288 0.00011 0.00000 0.00224 0.00230 2.62518 R4 5.43917 0.00000 0.00000 0.00750 0.00747 5.44664 R5 5.07141 0.00002 0.00000 -0.00794 -0.00799 5.06343 R6 5.23663 0.00023 0.00000 0.01090 0.01090 5.24753 R7 5.06952 -0.00004 0.00000 -0.00693 -0.00698 5.06255 R8 5.23145 0.00023 0.00000 0.01367 0.01366 5.24510 R9 2.02939 0.00001 0.00000 0.00084 0.00087 2.03026 R10 2.03275 -0.00003 0.00000 0.00032 0.00033 2.03308 R11 5.06913 0.00000 0.00000 -0.00515 -0.00520 5.06393 R12 3.85704 -0.00029 0.00000 -0.03259 -0.03258 3.82446 R13 4.54383 -0.00014 0.00000 -0.02002 -0.02001 4.52382 R14 4.66474 -0.00014 0.00000 -0.01419 -0.01419 4.65055 R15 5.22818 0.00030 0.00000 0.01944 0.01942 5.24760 R16 4.53911 -0.00010 0.00000 -0.01541 -0.01541 4.52370 R17 4.66651 -0.00013 0.00000 -0.01503 -0.01501 4.65149 R18 2.03250 0.00009 0.00000 0.00039 0.00040 2.03290 R19 2.02966 -0.00003 0.00000 0.00051 0.00053 2.03019 R20 5.06945 -0.00004 0.00000 -0.00743 -0.00749 5.06196 R21 3.85668 -0.00036 0.00000 -0.03319 -0.03318 3.82350 R22 4.66717 -0.00014 0.00000 -0.01868 -0.01866 4.64851 R23 4.54314 -0.00015 0.00000 -0.01991 -0.01989 4.52325 R24 4.66833 -0.00016 0.00000 -0.01986 -0.01984 4.64849 R25 5.23156 0.00023 0.00000 0.01286 0.01285 5.24441 R26 4.54301 -0.00016 0.00000 -0.01987 -0.01985 4.52315 R27 2.03299 -0.00008 0.00000 0.00017 0.00017 2.03315 R28 2.62216 0.00014 0.00000 0.00334 0.00341 2.62557 R29 2.62265 0.00016 0.00000 0.00256 0.00262 2.62528 R30 2.02960 -0.00003 0.00000 0.00067 0.00069 2.03029 R31 2.03289 -0.00005 0.00000 0.00022 0.00024 2.03313 R32 2.03246 0.00008 0.00000 0.00047 0.00048 2.03294 R33 2.02955 0.00000 0.00000 0.00056 0.00057 2.03012 A1 2.06537 -0.00006 0.00000 -0.00192 -0.00185 2.06352 A2 2.06568 -0.00008 0.00000 -0.00196 -0.00189 2.06379 A3 2.12922 0.00004 0.00000 0.00847 0.00845 2.13767 A4 1.89961 0.00007 0.00000 0.01024 0.01021 1.90982 A5 1.50490 0.00009 0.00000 0.01058 0.01056 1.51546 A6 1.89911 0.00006 0.00000 0.01019 0.01015 1.90926 A7 1.50411 0.00007 0.00000 0.01072 0.01069 1.51481 A8 2.10038 0.00011 0.00000 0.00144 0.00127 2.10165 A9 1.68350 0.00002 0.00000 -0.00456 -0.00455 1.67895 A10 1.87138 -0.00003 0.00000 -0.00595 -0.00595 1.86543 A11 1.68344 0.00001 0.00000 -0.00519 -0.00519 1.67825 A12 1.87191 -0.00004 0.00000 -0.00672 -0.00672 1.86518 A13 0.77094 -0.00002 0.00000 -0.00121 -0.00122 0.76972 A14 0.77115 -0.00001 0.00000 -0.00138 -0.00138 0.76977 A15 0.93053 0.00010 0.00000 0.00303 0.00301 0.93354 A16 1.03221 0.00007 0.00000 0.00359 0.00357 1.03578 A17 1.03231 0.00007 0.00000 0.00348 0.00346 1.03576 A18 0.94910 0.00007 0.00000 0.00486 0.00484 0.95394 A19 2.07524 -0.00006 0.00000 -0.00179 -0.00191 2.07333 A20 2.08238 0.00009 0.00000 -0.00331 -0.00339 2.07899 A21 2.21147 0.00007 0.00000 0.00971 0.00967 2.22114 A22 1.99491 -0.00017 0.00000 -0.00858 -0.00872 1.98619 A23 2.13044 0.00009 0.00000 0.00901 0.00895 2.13939 A24 1.43228 0.00009 0.00000 0.00407 0.00409 1.43637 A25 2.28008 0.00011 0.00000 0.00860 0.00860 2.28868 A26 1.49258 0.00009 0.00000 0.00382 0.00384 1.49642 A27 1.51128 0.00004 0.00000 0.00851 0.00851 1.51979 A28 0.85600 0.00000 0.00000 0.00220 0.00220 0.85820 A29 0.84922 0.00006 0.00000 0.00168 0.00168 0.85090 A30 0.75899 -0.00003 0.00000 0.00090 0.00087 0.75986 A31 2.08173 0.00008 0.00000 -0.00265 -0.00272 2.07901 A32 2.07556 -0.00010 0.00000 -0.00197 -0.00206 2.07350 A33 2.20989 0.00013 0.00000 0.01167 0.01163 2.22152 A34 1.99390 -0.00013 0.00000 -0.00729 -0.00739 1.98651 A35 2.28155 0.00010 0.00000 0.00616 0.00615 2.28770 A36 1.51174 0.00001 0.00000 0.00608 0.00607 1.51781 A37 1.49469 0.00006 0.00000 0.00122 0.00124 1.49592 A38 1.43580 0.00009 0.00000 0.00137 0.00138 1.43719 A39 2.13301 0.00011 0.00000 0.00678 0.00672 2.13973 A40 0.84928 0.00008 0.00000 0.00209 0.00209 0.85137 A41 0.85585 0.00002 0.00000 0.00250 0.00250 0.85835 A42 0.75846 0.00001 0.00000 0.00157 0.00154 0.76001 A43 0.77122 0.00000 0.00000 -0.00156 -0.00157 0.76965 A44 0.77129 -0.00002 0.00000 -0.00147 -0.00147 0.76981 A45 2.12683 0.00005 0.00000 0.01051 0.01048 2.13732 A46 0.93079 0.00009 0.00000 0.00279 0.00277 0.93357 A47 1.03282 0.00007 0.00000 0.00306 0.00304 1.03586 A48 1.89789 0.00006 0.00000 0.01172 0.01167 1.90955 A49 1.68349 0.00002 0.00000 -0.00502 -0.00502 1.67847 A50 1.03279 0.00008 0.00000 0.00297 0.00294 1.03574 A51 0.94977 0.00008 0.00000 0.00420 0.00418 0.95395 A52 1.50268 0.00008 0.00000 0.01256 0.01254 1.51522 A53 1.87239 -0.00003 0.00000 -0.00702 -0.00702 1.86536 A54 1.89708 0.00007 0.00000 0.01196 0.01192 1.90899 A55 1.68442 0.00002 0.00000 -0.00567 -0.00566 1.67875 A56 1.50204 0.00009 0.00000 0.01246 0.01244 1.51447 A57 1.87275 -0.00003 0.00000 -0.00743 -0.00742 1.86533 A58 2.06538 -0.00008 0.00000 -0.00183 -0.00175 2.06363 A59 2.06546 -0.00007 0.00000 -0.00183 -0.00175 2.06371 A60 2.10026 0.00013 0.00000 0.00148 0.00129 2.10155 A61 0.85573 0.00003 0.00000 0.00247 0.00246 0.85820 A62 0.84909 0.00007 0.00000 0.00194 0.00193 0.85102 A63 2.27846 0.00013 0.00000 0.00971 0.00971 2.28817 A64 0.75906 -0.00003 0.00000 0.00065 0.00061 0.75967 A65 2.13371 0.00008 0.00000 0.00581 0.00575 2.13946 A66 1.49094 0.00009 0.00000 0.00480 0.00483 1.49577 A67 2.20995 0.00008 0.00000 0.01136 0.01131 2.22127 A68 1.43521 0.00009 0.00000 0.00138 0.00140 1.43661 A69 1.51041 0.00004 0.00000 0.00893 0.00892 1.51932 A70 2.07612 -0.00011 0.00000 -0.00239 -0.00249 2.07363 A71 2.08114 0.00011 0.00000 -0.00255 -0.00267 2.07848 A72 1.99519 -0.00014 0.00000 -0.00852 -0.00864 1.98655 A73 0.84914 0.00008 0.00000 0.00208 0.00209 0.85122 A74 0.85602 0.00001 0.00000 0.00226 0.00226 0.85828 A75 2.28091 0.00010 0.00000 0.00667 0.00666 2.28757 A76 0.75832 0.00001 0.00000 0.00173 0.00171 0.76003 A77 2.20976 0.00012 0.00000 0.01145 0.01142 2.22118 A78 1.51119 0.00002 0.00000 0.00663 0.00662 1.51781 A79 1.43606 0.00008 0.00000 0.00118 0.00119 1.43725 A80 1.49396 0.00008 0.00000 0.00194 0.00196 1.49592 A81 2.13317 0.00010 0.00000 0.00672 0.00667 2.13984 A82 2.08210 0.00009 0.00000 -0.00281 -0.00288 2.07922 A83 2.07519 -0.00011 0.00000 -0.00161 -0.00170 2.07349 A84 1.99418 -0.00013 0.00000 -0.00762 -0.00772 1.98646 D1 2.89916 -0.00023 0.00000 -0.02553 -0.02551 2.87366 D2 0.31419 0.00010 0.00000 0.00380 0.00378 0.31797 D3 -1.59664 -0.00010 0.00000 -0.01416 -0.01418 -1.61082 D4 -0.58794 -0.00035 0.00000 -0.03378 -0.03377 -0.62170 D5 3.11028 -0.00002 0.00000 -0.00444 -0.00448 3.10580 D6 1.19944 -0.00022 0.00000 -0.02240 -0.02244 1.17700 D7 -1.36904 -0.00017 0.00000 -0.01702 -0.01701 -1.38605 D8 2.32917 0.00016 0.00000 0.01231 0.01227 2.34145 D9 0.41834 -0.00004 0.00000 -0.00564 -0.00569 0.41265 D10 -1.72521 -0.00019 0.00000 -0.01684 -0.01682 -1.74203 D11 1.97300 0.00014 0.00000 0.01249 0.01247 1.98547 D12 0.06217 -0.00006 0.00000 -0.00547 -0.00549 0.05668 D13 -0.31557 -0.00009 0.00000 -0.00211 -0.00210 -0.31767 D14 -2.89762 0.00023 0.00000 0.02325 0.02323 -2.87439 D15 1.59396 0.00011 0.00000 0.01446 0.01449 1.60845 D16 -3.11160 0.00002 0.00000 0.00613 0.00616 -3.10544 D17 0.58954 0.00035 0.00000 0.03149 0.03149 0.62103 D18 -1.20207 0.00022 0.00000 0.02270 0.02275 -1.17932 D19 -2.33123 -0.00015 0.00000 -0.01025 -0.01023 -2.34146 D20 1.36990 0.00018 0.00000 0.01511 0.01510 1.38500 D21 -0.42171 0.00005 0.00000 0.00631 0.00636 -0.41534 D22 -1.97574 -0.00014 0.00000 -0.01019 -0.01017 -1.98591 D23 1.72540 0.00018 0.00000 0.01517 0.01516 1.74056 D24 -0.06621 0.00005 0.00000 0.00638 0.00642 -0.05979 D25 2.42604 -0.00007 0.00000 -0.00486 -0.00486 2.42117 D26 -2.42621 0.00008 0.00000 0.00496 0.00496 -2.42125 D27 -3.14092 0.00001 0.00000 0.00008 0.00008 -3.14084 D28 1.71015 -0.00017 0.00000 -0.01013 -0.01013 1.70002 D29 3.14109 -0.00001 0.00000 -0.00031 -0.00031 3.14078 D30 2.42638 -0.00008 0.00000 -0.00519 -0.00519 2.42119 D31 3.14034 -0.00001 0.00000 0.00040 0.00040 3.14074 D32 -1.71191 0.00014 0.00000 0.01022 0.01023 -1.70168 D33 -2.42662 0.00008 0.00000 0.00534 0.00534 -2.42127 D34 2.47609 -0.00014 0.00000 -0.01158 -0.01162 2.46447 D35 1.44713 -0.00005 0.00000 -0.01031 -0.01032 1.43681 D36 1.98518 -0.00012 0.00000 -0.00434 -0.00437 1.98081 D37 -1.66157 -0.00020 0.00000 -0.01261 -0.01261 -1.67418 D38 -2.69053 -0.00011 0.00000 -0.01134 -0.01131 -2.70183 D39 -2.15247 -0.00018 0.00000 -0.00537 -0.00536 -2.15783 D40 -2.06480 -0.00009 0.00000 -0.00516 -0.00518 -2.06999 D41 -3.09376 -0.00001 0.00000 -0.00389 -0.00388 -3.09764 D42 -2.55570 -0.00007 0.00000 0.00208 0.00207 -2.55364 D43 -2.52624 -0.00006 0.00000 -0.00335 -0.00337 -2.52961 D44 2.72799 0.00003 0.00000 -0.00209 -0.00207 2.72592 D45 -3.01714 -0.00004 0.00000 0.00389 0.00388 -3.01326 D46 -1.44820 0.00010 0.00000 0.01101 0.01102 -1.43718 D47 -2.47594 0.00013 0.00000 0.01070 0.01074 -2.46520 D48 -1.98135 0.00011 0.00000 0.00274 0.00278 -1.97857 D49 2.68995 0.00014 0.00000 0.01171 0.01168 2.70163 D50 1.66221 0.00017 0.00000 0.01140 0.01140 1.67361 D51 2.15680 0.00014 0.00000 0.00345 0.00344 2.16024 D52 3.09170 0.00003 0.00000 0.00449 0.00448 3.09618 D53 2.06396 0.00006 0.00000 0.00418 0.00420 2.06816 D54 2.55855 0.00004 0.00000 -0.00377 -0.00376 2.55479 D55 -2.73049 -0.00001 0.00000 0.00298 0.00297 -2.72752 D56 2.52495 0.00002 0.00000 0.00267 0.00269 2.52764 D57 3.01954 0.00000 0.00000 -0.00528 -0.00528 3.01427 D58 -2.55830 -0.00004 0.00000 0.00403 0.00402 -2.55429 D59 -3.01952 0.00000 0.00000 0.00556 0.00556 -3.01396 D60 1.98389 -0.00010 0.00000 -0.00354 -0.00358 1.98031 D61 -2.15460 -0.00016 0.00000 -0.00382 -0.00381 -2.15841 D62 -2.06600 -0.00007 0.00000 -0.00390 -0.00392 -2.06993 D63 -2.52722 -0.00003 0.00000 -0.00237 -0.00238 -2.52960 D64 2.47619 -0.00014 0.00000 -0.01147 -0.01152 2.46467 D65 -1.66230 -0.00019 0.00000 -0.01175 -0.01175 -1.67405 D66 -3.09467 0.00000 0.00000 -0.00325 -0.00324 -3.09791 D67 2.72731 0.00004 0.00000 -0.00172 -0.00170 2.72561 D68 1.44753 -0.00007 0.00000 -0.01082 -0.01084 1.43669 D69 -2.69096 -0.00012 0.00000 -0.01110 -0.01107 -2.70203 D70 2.03758 -0.00008 0.00000 -0.00597 -0.00596 2.03162 D71 0.90095 0.00005 0.00000 0.00069 0.00067 0.90162 D72 2.55764 0.00006 0.00000 -0.00299 -0.00298 2.55467 D73 3.01904 0.00001 0.00000 -0.00490 -0.00490 3.01414 D74 -1.98297 0.00010 0.00000 0.00409 0.00413 -1.97884 D75 2.15545 0.00016 0.00000 0.00459 0.00459 2.16004 D76 3.09110 0.00005 0.00000 0.00502 0.00501 3.09611 D77 -2.73069 0.00000 0.00000 0.00310 0.00308 -2.72761 D78 -1.44951 0.00009 0.00000 0.01210 0.01212 -1.43740 D79 2.68891 0.00015 0.00000 0.01260 0.01257 2.70148 D80 2.06314 0.00009 0.00000 0.00506 0.00509 2.06823 D81 2.52454 0.00004 0.00000 0.00315 0.00316 2.52770 D82 -2.47747 0.00014 0.00000 0.01214 0.01219 -2.46527 D83 1.66096 0.00019 0.00000 0.01264 0.01265 1.67361 D84 -2.03975 0.00007 0.00000 0.00616 0.00614 -2.03361 D85 -0.89923 -0.00002 0.00000 -0.00121 -0.00120 -0.90043 D86 0.41976 -0.00007 0.00000 -0.00652 -0.00657 0.41319 D87 -1.37152 -0.00015 0.00000 -0.01473 -0.01472 -1.38624 D88 2.32675 0.00017 0.00000 0.01414 0.01411 2.34086 D89 0.06374 -0.00008 0.00000 -0.00649 -0.00653 0.05720 D90 -1.72755 -0.00016 0.00000 -0.01470 -0.01468 -1.74223 D91 1.97073 0.00016 0.00000 0.01417 0.01415 1.98487 D92 -1.59339 -0.00014 0.00000 -0.01647 -0.01650 -1.60988 D93 2.89852 -0.00022 0.00000 -0.02468 -0.02464 2.87387 D94 0.31361 0.00010 0.00000 0.00419 0.00418 0.31779 D95 1.20158 -0.00024 0.00000 -0.02383 -0.02389 1.17769 D96 -0.58970 -0.00033 0.00000 -0.03204 -0.03203 -0.62173 D97 3.10857 0.00000 0.00000 -0.00317 -0.00321 3.10537 D98 -0.42222 0.00008 0.00000 0.00687 0.00693 -0.41529 D99 -2.33117 -0.00014 0.00000 -0.01019 -0.01015 -2.34133 D100 1.36934 0.00018 0.00000 0.01555 0.01555 1.38488 D101 -0.06640 0.00008 0.00000 0.00663 0.00667 -0.05972 D102 -1.97535 -0.00014 0.00000 -0.01043 -0.01041 -1.98576 D103 1.72516 0.00019 0.00000 0.01530 0.01529 1.74045 D104 1.59132 0.00014 0.00000 0.01695 0.01698 1.60830 D105 -0.31763 -0.00008 0.00000 -0.00011 -0.00010 -0.31774 D106 -2.90031 0.00024 0.00000 0.02562 0.02560 -2.87471 D107 -1.20363 0.00025 0.00000 0.02432 0.02437 -1.17926 D108 -3.11259 0.00003 0.00000 0.00726 0.00729 -3.10530 D109 0.58792 0.00035 0.00000 0.03299 0.03299 0.62091 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.031716 0.001800 NO RMS Displacement 0.004750 0.001200 NO Predicted change in Energy=-1.345009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240343 -1.986544 3.349682 2 1 0 0.257771 -0.911940 3.399218 3 6 0 1.423734 -2.649919 3.049690 4 1 0 1.487386 -3.705627 3.238631 5 1 0 2.358878 -2.130861 3.166130 6 6 0 -0.984459 -2.616577 3.168700 7 1 0 -1.888868 -2.072087 3.375679 8 1 0 -1.058244 -3.670468 3.363772 9 6 0 0.096083 -3.418685 0.852595 10 1 0 0.077989 -4.493308 0.803464 11 6 0 1.321571 -2.789451 1.033276 12 1 0 1.396414 -1.735730 0.837388 13 1 0 2.225331 -3.335204 0.826138 14 6 0 -1.086529 -2.754331 1.152669 15 1 0 -2.022165 -3.272529 1.037051 16 1 0 -1.149225 -1.698541 0.964299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075886 0.000000 3 C 1.389416 2.121842 0.000000 4 H 2.126662 3.056538 1.074369 0.000000 5 H 2.131363 2.440235 1.075859 1.801289 0.000000 6 C 1.389186 2.121806 2.411363 2.702025 3.378436 7 H 2.131087 2.440195 3.378386 3.753175 4.253317 8 H 2.126529 3.056571 2.701922 2.548946 3.753155 9 C 2.882236 3.577038 2.679717 2.776910 3.482984 10 H 3.576794 4.426789 3.202287 2.921794 4.045467 11 C 2.679450 3.202249 2.023816 2.393839 2.461465 12 H 2.776875 2.922005 2.393902 3.107208 2.550589 13 H 3.482433 4.045274 2.460966 2.549882 2.635116 14 C 2.678984 3.201333 3.148176 3.446917 4.039006 15 H 3.481517 4.043553 4.038883 4.165510 5.002991 16 H 2.775590 2.920139 3.445881 4.019042 4.164342 6 7 8 9 10 6 C 0.000000 7 H 1.075762 0.000000 8 H 1.074329 1.801361 0.000000 9 C 2.678673 3.481279 2.775225 0.000000 10 H 3.200822 4.043158 2.919464 1.075898 0.000000 11 C 3.147650 4.038364 3.445420 1.389390 2.121895 12 H 3.446660 4.165229 4.018852 2.126836 3.056736 13 H 4.038165 5.002225 4.163394 2.131049 2.439835 14 C 2.023308 2.459874 2.393550 1.389237 2.121812 15 H 2.459884 2.632111 2.549731 2.131281 2.440392 16 H 2.393600 2.549777 3.107128 2.126538 3.056574 11 12 13 14 15 11 C 0.000000 12 H 1.074385 0.000000 13 H 1.075888 1.801541 0.000000 14 C 2.411314 2.702213 3.378232 0.000000 15 H 3.378454 3.753438 4.253192 1.075784 0.000000 16 H 2.701791 2.549071 3.753050 1.074294 1.801321 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 -1.413881 -0.003562 -0.278806 2 1 0 -1.805100 -0.004850 -1.281042 3 6 0 -0.981755 1.203585 0.256488 4 1 0 -0.826545 1.273215 1.317304 5 1 0 -1.308108 2.123558 -0.195857 6 6 0 -0.975418 -1.207770 0.257357 7 1 0 -1.296569 -2.129743 -0.194408 8 1 0 -0.819192 -1.275720 1.318092 9 6 0 1.413883 0.003043 0.278856 10 1 0 1.804762 0.003645 1.281239 11 6 0 0.975924 1.207963 -0.256645 12 1 0 0.820468 1.277015 -1.317478 13 1 0 1.297663 2.129316 0.196264 14 6 0 0.981326 -1.203345 -0.257337 15 1 0 1.306652 -2.123865 0.194454 16 1 0 0.825497 -1.272052 -1.318047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929279 4.0244719 2.4694605 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 231.6854732229 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) = -231.619316762 A.U. after 11 cycles Convg = 0.7632D-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 0.000172915 -0.000166986 -0.000313859 2 1 -0.000014582 -0.000048610 0.000063143 3 6 -0.000238492 -0.000326520 -0.000088991 4 1 0.000061286 0.000096159 0.000010099 5 1 -0.000013227 0.000174318 -0.000143151 6 6 0.000072767 -0.000313946 -0.000148973 7 1 -0.000056015 0.000184109 -0.000050678 8 1 -0.000071418 0.000085673 0.000043371 9 6 0.000111756 0.000217400 0.000316047 10 1 -0.000003914 0.000061884 -0.000070406 11 6 -0.000120373 0.000238839 0.000118173 12 1 0.000055248 -0.000126625 -0.000027789 13 1 0.000009534 -0.000108403 0.000113653 14 6 0.000140957 0.000277217 0.000166245 15 1 -0.000030603 -0.000188525 0.000054683 16 1 -0.000075839 -0.000055986 -0.000041569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326520 RMS 0.000148000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113169 RMS 0.000029894 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02514 0.00305 0.00489 0.00617 0.00732 Eigenvalues --- 0.00795 0.00905 0.00926 0.01108 0.01134 Eigenvalues --- 0.01154 0.01183 0.01217 0.01231 0.01455 Eigenvalues --- 0.01562 0.01644 0.01980 0.02026 0.02707 Eigenvalues --- 0.03147 0.03479 0.03551 0.04718 0.05660 Eigenvalues --- 0.05842 0.06106 0.06868 0.17823 0.22734 Eigenvalues --- 0.23120 0.26249 0.26456 0.26779 0.28285 Eigenvalues --- 0.29099 0.31524 0.31624 0.31846 0.33575 Eigenvalues --- 0.39064 0.39103 Eigenvectors required to have negative eigenvalues: R12 R21 R24 R14 R23 1 0.31155 -0.30212 -0.18376 0.17885 -0.16255 R26 R22 R16 R17 R13 1 -0.16239 -0.16213 0.16196 0.15955 0.15919 RFO step: Lambda0=3.353031298D-08 Lambda=-8.67897439D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113496 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00005 0.00000 -0.00007 -0.00007 2.03306 R2 2.62562 -0.00009 0.00000 -0.00012 -0.00012 2.62550 R3 2.62518 0.00002 0.00000 0.00017 0.00017 2.62535 R4 5.44664 -0.00011 0.00000 -0.00448 -0.00448 5.44215 R5 5.06343 -0.00009 0.00000 -0.00380 -0.00381 5.05962 R6 5.24753 -0.00003 0.00000 0.00048 0.00048 5.24801 R7 5.06255 -0.00007 0.00000 -0.00315 -0.00315 5.05939 R8 5.24510 0.00000 0.00000 0.00156 0.00156 5.24666 R9 2.03026 -0.00007 0.00000 -0.00011 -0.00011 2.03016 R10 2.03308 0.00007 0.00000 0.00009 0.00009 2.03317 R11 5.06393 -0.00011 0.00000 -0.00425 -0.00425 5.05968 R12 3.82446 -0.00004 0.00000 -0.00542 -0.00542 3.81904 R13 4.52382 -0.00002 0.00000 -0.00282 -0.00282 4.52100 R14 4.65055 -0.00003 0.00000 -0.00572 -0.00572 4.64483 R15 5.24760 -0.00003 0.00000 0.00038 0.00038 5.24798 R16 4.52370 -0.00001 0.00000 -0.00286 -0.00286 4.52084 R17 4.65149 -0.00004 0.00000 -0.00647 -0.00647 4.64503 R18 2.03290 0.00011 0.00000 0.00024 0.00025 2.03314 R19 2.03019 -0.00006 0.00000 -0.00003 -0.00003 2.03016 R20 5.06196 -0.00007 0.00000 -0.00276 -0.00276 5.05919 R21 3.82350 -0.00005 0.00000 -0.00422 -0.00422 3.81928 R22 4.64851 -0.00001 0.00000 -0.00319 -0.00319 4.64531 R23 4.52325 -0.00001 0.00000 -0.00245 -0.00245 4.52080 R24 4.64849 0.00000 0.00000 -0.00345 -0.00345 4.64504 R25 5.24441 0.00001 0.00000 0.00196 0.00196 5.24638 R26 4.52315 -0.00001 0.00000 -0.00238 -0.00238 4.52077 R27 2.03315 -0.00006 0.00000 -0.00009 -0.00009 2.03306 R28 2.62557 -0.00007 0.00000 -0.00010 -0.00010 2.62547 R29 2.62528 -0.00001 0.00000 0.00005 0.00005 2.62533 R30 2.03029 -0.00008 0.00000 -0.00013 -0.00013 2.03016 R31 2.03313 0.00005 0.00000 0.00001 0.00001 2.03314 R32 2.03294 0.00010 0.00000 0.00028 0.00029 2.03322 R33 2.03012 -0.00004 0.00000 -0.00001 -0.00001 2.03011 A1 2.06352 0.00001 0.00000 -0.00048 -0.00047 2.06304 A2 2.06379 0.00000 0.00000 -0.00077 -0.00077 2.06302 A3 2.13767 -0.00001 0.00000 0.00037 0.00037 2.13804 A4 1.90982 -0.00001 0.00000 0.00034 0.00034 1.91016 A5 1.51546 0.00001 0.00000 0.00030 0.00030 1.51577 A6 1.90926 -0.00001 0.00000 0.00054 0.00054 1.90980 A7 1.51481 0.00000 0.00000 0.00054 0.00054 1.51534 A8 2.10165 -0.00001 0.00000 0.00118 0.00118 2.10283 A9 1.67895 0.00000 0.00000 0.00030 0.00030 1.67925 A10 1.86543 0.00001 0.00000 0.00073 0.00073 1.86616 A11 1.67825 0.00001 0.00000 0.00084 0.00084 1.67909 A12 1.86518 0.00000 0.00000 0.00091 0.00091 1.86610 A13 0.76972 -0.00001 0.00000 0.00049 0.00049 0.77021 A14 0.76977 0.00000 0.00000 0.00057 0.00057 0.77034 A15 0.93354 0.00000 0.00000 0.00107 0.00107 0.93461 A16 1.03578 0.00000 0.00000 0.00159 0.00159 1.03737 A17 1.03576 0.00000 0.00000 0.00144 0.00144 1.03721 A18 0.95394 0.00001 0.00000 0.00217 0.00217 0.95611 A19 2.07333 0.00004 0.00000 0.00117 0.00117 2.07449 A20 2.07899 -0.00003 0.00000 -0.00146 -0.00146 2.07753 A21 2.22114 0.00002 0.00000 0.00108 0.00108 2.22222 A22 1.98619 -0.00001 0.00000 -0.00006 -0.00006 1.98613 A23 2.13939 0.00001 0.00000 0.00112 0.00112 2.14051 A24 1.43637 0.00000 0.00000 -0.00066 -0.00066 1.43571 A25 2.28868 -0.00003 0.00000 -0.00061 -0.00062 2.28806 A26 1.49642 -0.00004 0.00000 -0.00258 -0.00258 1.49384 A27 1.51979 -0.00002 0.00000 0.00020 0.00020 1.51999 A28 0.85820 -0.00001 0.00000 0.00088 0.00088 0.85908 A29 0.85090 0.00001 0.00000 0.00064 0.00064 0.85154 A30 0.75986 -0.00001 0.00000 0.00064 0.00065 0.76051 A31 2.07901 -0.00001 0.00000 -0.00145 -0.00145 2.07756 A32 2.07350 0.00002 0.00000 0.00115 0.00115 2.07465 A33 2.22152 0.00001 0.00000 0.00050 0.00049 2.22202 A34 1.98651 -0.00001 0.00000 -0.00030 -0.00030 1.98621 A35 2.28770 -0.00001 0.00000 0.00033 0.00033 2.28803 A36 1.51781 -0.00001 0.00000 0.00182 0.00183 1.51964 A37 1.49592 -0.00002 0.00000 -0.00194 -0.00194 1.49399 A38 1.43719 0.00000 0.00000 -0.00135 -0.00135 1.43584 A39 2.13973 0.00002 0.00000 0.00069 0.00068 2.14042 A40 0.85137 0.00002 0.00000 0.00015 0.00015 0.85152 A41 0.85835 0.00000 0.00000 0.00085 0.00085 0.85920 A42 0.76001 0.00001 0.00000 0.00049 0.00049 0.76049 A43 0.76965 -0.00001 0.00000 0.00059 0.00059 0.77024 A44 0.76981 0.00001 0.00000 0.00054 0.00054 0.77035 A45 2.13732 0.00000 0.00000 0.00072 0.00072 2.13804 A46 0.93357 0.00000 0.00000 0.00105 0.00105 0.93462 A47 1.03586 0.00000 0.00000 0.00151 0.00151 1.03737 A48 1.90955 -0.00001 0.00000 0.00061 0.00061 1.91016 A49 1.67847 0.00000 0.00000 0.00070 0.00071 1.67918 A50 1.03574 0.00000 0.00000 0.00151 0.00151 1.03725 A51 0.95395 0.00001 0.00000 0.00217 0.00217 0.95612 A52 1.51522 0.00000 0.00000 0.00055 0.00055 1.51577 A53 1.86536 0.00001 0.00000 0.00084 0.00084 1.86621 A54 1.90899 -0.00001 0.00000 0.00079 0.00079 1.90978 A55 1.67875 0.00002 0.00000 0.00049 0.00049 1.67924 A56 1.51447 0.00000 0.00000 0.00082 0.00082 1.51530 A57 1.86533 0.00002 0.00000 0.00080 0.00080 1.86613 A58 2.06363 0.00000 0.00000 -0.00056 -0.00056 2.06306 A59 2.06371 0.00000 0.00000 -0.00075 -0.00075 2.06296 A60 2.10155 0.00000 0.00000 0.00133 0.00133 2.10288 A61 0.85820 -0.00001 0.00000 0.00093 0.00093 0.85913 A62 0.85102 0.00000 0.00000 0.00052 0.00052 0.85154 A63 2.28817 -0.00002 0.00000 -0.00020 -0.00020 2.28797 A64 0.75967 0.00000 0.00000 0.00082 0.00082 0.76049 A65 2.13946 0.00001 0.00000 0.00116 0.00116 2.14062 A66 1.49577 -0.00003 0.00000 -0.00206 -0.00206 1.49371 A67 2.22127 0.00001 0.00000 0.00097 0.00097 2.22224 A68 1.43661 0.00000 0.00000 -0.00079 -0.00079 1.43582 A69 1.51932 -0.00001 0.00000 0.00057 0.00057 1.51990 A70 2.07363 0.00003 0.00000 0.00077 0.00077 2.07440 A71 2.07848 -0.00002 0.00000 -0.00092 -0.00092 2.07756 A72 1.98655 -0.00001 0.00000 -0.00037 -0.00037 1.98618 A73 0.85122 0.00003 0.00000 0.00031 0.00031 0.85153 A74 0.85828 0.00001 0.00000 0.00089 0.00089 0.85917 A75 2.28757 0.00000 0.00000 0.00057 0.00057 2.28814 A76 0.76003 0.00001 0.00000 0.00048 0.00048 0.76051 A77 2.22118 0.00002 0.00000 0.00077 0.00076 2.22194 A78 1.51781 -0.00001 0.00000 0.00194 0.00194 1.51976 A79 1.43725 0.00000 0.00000 -0.00138 -0.00138 1.43587 A80 1.49592 -0.00003 0.00000 -0.00182 -0.00182 1.49409 A81 2.13984 0.00002 0.00000 0.00063 0.00062 2.14046 A82 2.07922 -0.00002 0.00000 -0.00176 -0.00176 2.07746 A83 2.07349 0.00002 0.00000 0.00122 0.00122 2.07471 A84 1.98646 -0.00001 0.00000 -0.00024 -0.00025 1.98621 D1 2.87366 -0.00004 0.00000 -0.00264 -0.00264 2.87102 D2 0.31797 -0.00004 0.00000 -0.00198 -0.00198 0.31599 D3 -1.61082 0.00001 0.00000 -0.00174 -0.00174 -1.61256 D4 -0.62170 -0.00003 0.00000 -0.00301 -0.00301 -0.62471 D5 3.10580 -0.00002 0.00000 -0.00235 -0.00235 3.10345 D6 1.17700 0.00002 0.00000 -0.00211 -0.00211 1.17490 D7 -1.38605 -0.00004 0.00000 -0.00198 -0.00198 -1.38803 D8 2.34145 -0.00004 0.00000 -0.00132 -0.00132 2.34013 D9 0.41265 0.00001 0.00000 -0.00108 -0.00108 0.41158 D10 -1.74203 -0.00003 0.00000 -0.00176 -0.00176 -1.74379 D11 1.98547 -0.00003 0.00000 -0.00110 -0.00110 1.98437 D12 0.05668 0.00002 0.00000 -0.00086 -0.00086 0.05582 D13 -0.31767 0.00002 0.00000 0.00150 0.00150 -0.31617 D14 -2.87439 0.00003 0.00000 0.00270 0.00270 -2.87169 D15 1.60845 0.00001 0.00000 0.00326 0.00326 1.61170 D16 -3.10544 0.00001 0.00000 0.00181 0.00181 -3.10363 D17 0.62103 0.00002 0.00000 0.00300 0.00300 0.62403 D18 -1.17932 -0.00001 0.00000 0.00356 0.00356 -1.17576 D19 -2.34146 0.00003 0.00000 0.00084 0.00084 -2.34062 D20 1.38500 0.00004 0.00000 0.00203 0.00203 1.38704 D21 -0.41534 0.00001 0.00000 0.00259 0.00259 -0.41275 D22 -1.98591 0.00002 0.00000 0.00090 0.00090 -1.98501 D23 1.74056 0.00002 0.00000 0.00209 0.00209 1.74265 D24 -0.05979 0.00000 0.00000 0.00265 0.00265 -0.05714 D25 2.42117 0.00000 0.00000 -0.00124 -0.00124 2.41994 D26 -2.42125 0.00002 0.00000 0.00143 0.00143 -2.41981 D27 -3.14084 0.00000 0.00000 -0.00021 -0.00021 -3.14105 D28 1.70002 -0.00001 0.00000 -0.00221 -0.00221 1.69781 D29 3.14078 0.00001 0.00000 0.00046 0.00046 3.14124 D30 2.42119 -0.00001 0.00000 -0.00119 -0.00119 2.42000 D31 3.14074 0.00001 0.00000 0.00052 0.00051 3.14125 D32 -1.70168 0.00003 0.00000 0.00319 0.00318 -1.69850 D33 -2.42127 0.00001 0.00000 0.00154 0.00154 -2.41973 D34 2.46447 -0.00001 0.00000 -0.00178 -0.00178 2.46269 D35 1.43681 -0.00002 0.00000 -0.00222 -0.00222 1.43459 D36 1.98081 0.00003 0.00000 0.00197 0.00197 1.98279 D37 -1.67418 -0.00001 0.00000 -0.00210 -0.00210 -1.67628 D38 -2.70183 -0.00002 0.00000 -0.00255 -0.00255 -2.70438 D39 -2.15783 0.00003 0.00000 0.00165 0.00165 -2.15618 D40 -2.06999 -0.00002 0.00000 -0.00109 -0.00109 -2.07107 D41 -3.09764 -0.00003 0.00000 -0.00153 -0.00153 -3.09917 D42 -2.55364 0.00002 0.00000 0.00266 0.00266 -2.55097 D43 -2.52961 -0.00001 0.00000 -0.00048 -0.00048 -2.53009 D44 2.72592 -0.00002 0.00000 -0.00093 -0.00093 2.72500 D45 -3.01326 0.00003 0.00000 0.00327 0.00327 -3.00999 D46 -1.43718 0.00002 0.00000 0.00234 0.00234 -1.43484 D47 -2.46520 0.00003 0.00000 0.00225 0.00225 -2.46294 D48 -1.97857 -0.00004 0.00000 -0.00346 -0.00346 -1.98203 D49 2.70163 0.00001 0.00000 0.00253 0.00253 2.70416 D50 1.67361 0.00001 0.00000 0.00244 0.00244 1.67606 D51 2.16024 -0.00005 0.00000 -0.00327 -0.00327 2.15697 D52 3.09618 0.00002 0.00000 0.00204 0.00204 3.09822 D53 2.06816 0.00003 0.00000 0.00195 0.00195 2.07012 D54 2.55479 -0.00004 0.00000 -0.00376 -0.00376 2.55103 D55 -2.72752 0.00001 0.00000 0.00157 0.00157 -2.72596 D56 2.52764 0.00001 0.00000 0.00148 0.00148 2.52912 D57 3.01427 -0.00005 0.00000 -0.00423 -0.00423 3.01003 D58 -2.55429 0.00003 0.00000 0.00333 0.00333 -2.55095 D59 -3.01396 0.00005 0.00000 0.00395 0.00395 -3.01001 D60 1.98031 0.00004 0.00000 0.00252 0.00252 1.98283 D61 -2.15841 0.00004 0.00000 0.00224 0.00224 -2.15617 D62 -2.06993 -0.00003 0.00000 -0.00112 -0.00112 -2.07105 D63 -2.52960 -0.00002 0.00000 -0.00051 -0.00051 -2.53011 D64 2.46467 -0.00002 0.00000 -0.00194 -0.00194 2.46273 D65 -1.67405 -0.00003 0.00000 -0.00221 -0.00221 -1.67626 D66 -3.09791 -0.00002 0.00000 -0.00128 -0.00128 -3.09919 D67 2.72561 -0.00001 0.00000 -0.00067 -0.00067 2.72494 D68 1.43669 -0.00002 0.00000 -0.00210 -0.00210 1.43459 D69 -2.70203 -0.00002 0.00000 -0.00237 -0.00237 -2.70440 D70 2.03162 -0.00001 0.00000 -0.00196 -0.00196 2.02966 D71 0.90162 0.00002 0.00000 0.00124 0.00124 0.90286 D72 2.55467 -0.00004 0.00000 -0.00348 -0.00348 2.55119 D73 3.01414 -0.00005 0.00000 -0.00396 -0.00396 3.01017 D74 -1.97884 -0.00004 0.00000 -0.00302 -0.00302 -1.98186 D75 2.16004 -0.00004 0.00000 -0.00291 -0.00291 2.15713 D76 3.09611 0.00002 0.00000 0.00217 0.00217 3.09828 D77 -2.72761 0.00001 0.00000 0.00169 0.00169 -2.72592 D78 -1.43740 0.00002 0.00000 0.00263 0.00263 -1.43476 D79 2.70148 0.00002 0.00000 0.00274 0.00274 2.70423 D80 2.06823 0.00002 0.00000 0.00198 0.00198 2.07021 D81 2.52770 0.00001 0.00000 0.00150 0.00150 2.52920 D82 -2.46527 0.00002 0.00000 0.00244 0.00244 -2.46283 D83 1.67361 0.00001 0.00000 0.00255 0.00255 1.67616 D84 -2.03361 0.00003 0.00000 0.00331 0.00331 -2.03030 D85 -0.90043 -0.00001 0.00000 -0.00195 -0.00194 -0.90237 D86 0.41319 -0.00001 0.00000 -0.00161 -0.00161 0.41158 D87 -1.38624 -0.00004 0.00000 -0.00189 -0.00189 -1.38813 D88 2.34086 -0.00003 0.00000 -0.00082 -0.00082 2.34004 D89 0.05720 0.00000 0.00000 -0.00142 -0.00142 0.05578 D90 -1.74223 -0.00003 0.00000 -0.00170 -0.00170 -1.74392 D91 1.98487 -0.00002 0.00000 -0.00063 -0.00063 1.98425 D92 -1.60988 -0.00001 0.00000 -0.00266 -0.00266 -1.61254 D93 2.87387 -0.00004 0.00000 -0.00293 -0.00293 2.87094 D94 0.31779 -0.00003 0.00000 -0.00186 -0.00186 0.31592 D95 1.17769 0.00000 0.00000 -0.00274 -0.00275 1.17495 D96 -0.62173 -0.00003 0.00000 -0.00302 -0.00302 -0.62476 D97 3.10537 -0.00002 0.00000 -0.00195 -0.00195 3.10341 D98 -0.41529 0.00001 0.00000 0.00252 0.00252 -0.41277 D99 -2.34133 0.00002 0.00000 0.00066 0.00067 -2.34066 D100 1.38488 0.00004 0.00000 0.00218 0.00218 1.38706 D101 -0.05972 0.00000 0.00000 0.00256 0.00256 -0.05716 D102 -1.98576 0.00001 0.00000 0.00070 0.00070 -1.98506 D103 1.74045 0.00003 0.00000 0.00222 0.00222 1.74267 D104 1.60830 0.00000 0.00000 0.00342 0.00342 1.61172 D105 -0.31774 0.00002 0.00000 0.00157 0.00157 -0.31617 D106 -2.87471 0.00003 0.00000 0.00308 0.00308 -2.87163 D107 -1.17926 -0.00001 0.00000 0.00347 0.00348 -1.17578 D108 -3.10530 0.00000 0.00000 0.00162 0.00162 -3.10368 D109 0.62091 0.00002 0.00000 0.00313 0.00314 0.62405 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006311 0.001800 NO RMS Displacement 0.001135 0.001200 YES Predicted change in Energy=-4.322826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240460 -1.987929 3.349161 2 1 0 0.258084 -0.913417 3.399790 3 6 0 1.423952 -2.650599 3.048295 4 1 0 1.489942 -3.705988 3.237895 5 1 0 2.358117 -2.129503 3.163937 6 6 0 -0.985051 -2.616652 3.167732 7 1 0 -1.888199 -2.069778 3.374604 8 1 0 -1.061584 -3.670156 3.363749 9 6 0 0.096327 -3.417252 0.853188 10 1 0 0.078212 -4.491758 0.802583 11 6 0 1.322147 -2.789009 1.034665 12 1 0 1.399042 -1.735673 0.837886 13 1 0 2.225085 -3.336335 0.828069 14 6 0 -1.086864 -2.754166 1.153912 15 1 0 -2.021217 -3.274920 1.038000 16 1 0 -1.152444 -1.698668 0.964915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389355 2.121462 0.000000 4 H 2.127278 3.056491 1.074313 0.000000 5 H 2.130452 2.438162 1.075908 1.801250 0.000000 6 C 1.389275 2.121378 2.412201 2.705025 3.378476 7 H 2.130384 2.438102 3.378488 3.756023 4.251959 8 H 2.127303 3.056540 2.704977 2.554879 3.756048 9 C 2.879864 3.574988 2.677469 2.777113 3.480453 10 H 3.574988 4.425197 3.200642 2.922526 4.044033 11 C 2.677436 3.200608 2.020947 2.392326 2.458043 12 H 2.777130 2.922541 2.392409 3.106517 2.546653 13 H 3.480351 4.043931 2.457937 2.546437 2.632569 14 C 2.677316 3.200189 3.147000 3.448025 4.037115 15 H 3.480373 4.043509 4.037358 4.165765 5.001016 16 H 2.776415 2.921442 3.447385 4.022185 4.164776 6 7 8 9 10 6 C 0.000000 7 H 1.075892 0.000000 8 H 1.074314 1.801283 0.000000 9 C 2.677210 3.480168 2.776263 0.000000 10 H 3.200075 4.043272 2.921256 1.075850 0.000000 11 C 3.146878 4.037193 3.447205 1.389337 2.121460 12 H 3.447928 4.165636 4.022051 2.127207 3.056443 13 H 4.036947 5.000811 4.164529 2.130443 2.438179 14 C 2.021075 2.458047 2.392291 1.389266 2.121335 15 H 2.458194 2.632448 2.546805 2.130354 2.437974 16 H 2.392304 2.546695 3.106352 2.127309 3.056504 11 12 13 14 15 11 C 0.000000 12 H 1.074315 0.000000 13 H 1.075892 1.801267 0.000000 14 C 2.412213 2.704983 3.378476 0.000000 15 H 3.378492 3.755996 4.251932 1.075935 0.000000 16 H 2.705053 2.554915 3.756113 1.074289 1.801299 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 1.412894 -0.001100 0.277824 2 1 0 1.805031 -0.001614 1.279662 3 6 0 0.978240 1.205476 -0.256551 4 1 0 0.823868 1.277162 -1.317295 5 1 0 1.302879 2.125013 0.198026 6 6 0 0.976426 -1.206724 -0.257013 7 1 0 1.299775 -2.126945 0.197061 8 1 0 0.821293 -1.277715 -1.317695 9 6 0 -1.412860 0.000890 -0.277808 10 1 0 -1.804997 0.000913 -1.279647 11 6 0 -0.976483 1.206828 0.256558 12 1 0 -0.822106 1.278222 1.317324 13 1 0 -1.299727 2.126831 -0.198032 14 6 0 -0.978191 -1.205384 0.257006 15 1 0 -1.302986 -2.125099 -0.197161 16 1 0 -0.823192 -1.276693 1.317660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910638 4.0316431 2.4710225 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 231.7401660194 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) = -231.619322023 A.U. after 13 cycles Convg = 0.2335D-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 -0.000000274 -0.000083226 -0.000079968 2 1 0.000000518 -0.000005867 0.000003294 3 6 -0.000071227 -0.000162342 -0.000031063 4 1 -0.000014570 0.000048327 0.000002765 5 1 0.000026381 0.000081591 -0.000036252 6 6 0.000055657 -0.000156391 0.000018279 7 1 -0.000039065 0.000083964 -0.000033860 8 1 0.000018984 0.000059226 0.000017291 9 6 0.000008561 0.000063318 0.000070025 10 1 0.000004056 0.000004998 -0.000001653 11 6 -0.000061112 0.000182535 0.000036787 12 1 -0.000005886 -0.000047681 0.000006235 13 1 0.000034970 -0.000086191 0.000023404 14 6 0.000040831 0.000122015 -0.000026287 15 1 -0.000015253 -0.000063750 0.000051436 16 1 0.000017429 -0.000040527 -0.000020432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182535 RMS 0.000061964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057557 RMS 0.000013101 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02521 0.00302 0.00489 0.00646 0.00664 Eigenvalues --- 0.00795 0.00859 0.00926 0.01112 0.01134 Eigenvalues --- 0.01154 0.01184 0.01217 0.01232 0.01455 Eigenvalues --- 0.01537 0.01644 0.01981 0.02024 0.02638 Eigenvalues --- 0.03147 0.03479 0.03552 0.04724 0.05658 Eigenvalues --- 0.05840 0.06103 0.06865 0.17819 0.22732 Eigenvalues --- 0.23118 0.26247 0.26452 0.26774 0.28280 Eigenvalues --- 0.29012 0.31525 0.31624 0.31843 0.33551 Eigenvalues --- 0.39063 0.39103 Eigenvectors required to have negative eigenvalues: R12 R21 R14 R24 R17 1 0.31501 -0.29875 0.18235 -0.18059 0.16362 R16 R23 R26 R13 R22 1 0.16355 -0.16118 -0.16106 0.16103 -0.15880 RFO step: Lambda0=1.869395393D-08 Lambda=-9.57866911D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036631 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R2 2.62550 -0.00002 0.00000 -0.00026 -0.00026 2.62524 R3 2.62535 -0.00002 0.00000 -0.00004 -0.00004 2.62531 R4 5.44215 -0.00003 0.00000 -0.00155 -0.00155 5.44060 R5 5.05962 -0.00003 0.00000 -0.00117 -0.00117 5.05845 R6 5.24801 -0.00001 0.00000 -0.00018 -0.00018 5.24783 R7 5.05939 -0.00002 0.00000 -0.00121 -0.00121 5.05819 R8 5.24666 -0.00001 0.00000 0.00107 0.00107 5.24773 R9 2.03016 -0.00004 0.00000 -0.00012 -0.00012 2.03004 R10 2.03317 0.00005 0.00000 0.00013 0.00013 2.03331 R11 5.05968 -0.00003 0.00000 -0.00109 -0.00109 5.05860 R12 3.81904 -0.00001 0.00000 -0.00073 -0.00073 3.81830 R13 4.52100 -0.00001 0.00000 -0.00009 -0.00009 4.52091 R14 4.64483 0.00001 0.00000 -0.00128 -0.00128 4.64355 R15 5.24798 -0.00002 0.00000 0.00023 0.00023 5.24821 R16 4.52084 0.00000 0.00000 0.00031 0.00031 4.52115 R17 4.64503 0.00000 0.00000 -0.00173 -0.00173 4.64330 R18 2.03314 0.00005 0.00000 0.00013 0.00013 2.03328 R19 2.03016 -0.00005 0.00000 -0.00016 -0.00016 2.03000 R20 5.05919 -0.00002 0.00000 -0.00089 -0.00089 5.05830 R21 3.81928 0.00000 0.00000 -0.00146 -0.00146 3.81782 R22 4.64531 0.00000 0.00000 -0.00248 -0.00248 4.64284 R23 4.52080 0.00001 0.00000 0.00018 0.00018 4.52097 R24 4.64504 0.00001 0.00000 -0.00208 -0.00208 4.64295 R25 5.24638 -0.00001 0.00000 0.00152 0.00152 5.24789 R26 4.52077 0.00000 0.00000 0.00029 0.00029 4.52107 R27 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R28 2.62547 -0.00001 0.00000 -0.00021 -0.00021 2.62526 R29 2.62533 -0.00002 0.00000 0.00004 0.00004 2.62537 R30 2.03016 -0.00004 0.00000 -0.00011 -0.00011 2.03005 R31 2.03314 0.00006 0.00000 0.00017 0.00017 2.03331 R32 2.03322 0.00003 0.00000 0.00005 0.00005 2.03327 R33 2.03011 -0.00004 0.00000 -0.00011 -0.00011 2.03000 A1 2.06304 0.00000 0.00000 -0.00026 -0.00026 2.06278 A2 2.06302 0.00000 0.00000 -0.00026 -0.00026 2.06276 A3 2.13804 -0.00001 0.00000 -0.00048 -0.00048 2.13756 A4 1.91016 -0.00001 0.00000 -0.00058 -0.00058 1.90958 A5 1.51577 0.00000 0.00000 -0.00060 -0.00060 1.51517 A6 1.90980 -0.00001 0.00000 -0.00030 -0.00030 1.90951 A7 1.51534 0.00000 0.00000 -0.00024 -0.00024 1.51510 A8 2.10283 0.00000 0.00000 0.00039 0.00039 2.10322 A9 1.67925 0.00000 0.00000 0.00027 0.00027 1.67952 A10 1.86616 -0.00001 0.00000 0.00021 0.00021 1.86637 A11 1.67909 0.00000 0.00000 0.00028 0.00028 1.67938 A12 1.86610 0.00000 0.00000 0.00027 0.00027 1.86636 A13 0.77021 0.00000 0.00000 0.00018 0.00018 0.77038 A14 0.77034 -0.00001 0.00000 0.00000 0.00000 0.77034 A15 0.93461 0.00000 0.00000 0.00028 0.00028 0.93489 A16 1.03737 -0.00001 0.00000 0.00014 0.00014 1.03751 A17 1.03721 0.00000 0.00000 0.00041 0.00041 1.03762 A18 0.95611 -0.00001 0.00000 0.00033 0.00033 0.95643 A19 2.07449 0.00000 0.00000 0.00023 0.00023 2.07473 A20 2.07753 -0.00001 0.00000 -0.00041 -0.00041 2.07712 A21 2.22222 0.00001 0.00000 0.00001 0.00001 2.22223 A22 1.98613 0.00001 0.00000 0.00036 0.00036 1.98649 A23 2.14051 0.00001 0.00000 0.00051 0.00051 2.14102 A24 1.43571 0.00001 0.00000 0.00006 0.00006 1.43576 A25 2.28806 -0.00001 0.00000 -0.00062 -0.00062 2.28745 A26 1.49384 -0.00001 0.00000 -0.00106 -0.00106 1.49278 A27 1.51999 -0.00001 0.00000 -0.00022 -0.00022 1.51977 A28 0.85908 -0.00001 0.00000 0.00018 0.00018 0.85925 A29 0.85154 0.00001 0.00000 0.00007 0.00007 0.85162 A30 0.76051 0.00000 0.00000 0.00021 0.00021 0.76072 A31 2.07756 0.00000 0.00000 -0.00033 -0.00033 2.07723 A32 2.07465 -0.00001 0.00000 -0.00020 -0.00020 2.07445 A33 2.22202 0.00000 0.00000 0.00035 0.00035 2.22237 A34 1.98621 0.00001 0.00000 0.00026 0.00026 1.98647 A35 2.28803 -0.00001 0.00000 -0.00045 -0.00045 2.28758 A36 1.51964 -0.00001 0.00000 -0.00004 -0.00004 1.51960 A37 1.49399 -0.00001 0.00000 -0.00092 -0.00092 1.49307 A38 1.43584 0.00001 0.00000 0.00028 0.00028 1.43612 A39 2.14042 0.00001 0.00000 0.00082 0.00082 2.14124 A40 0.85152 0.00001 0.00000 0.00024 0.00024 0.85177 A41 0.85920 -0.00001 0.00000 0.00003 0.00003 0.85922 A42 0.76049 0.00000 0.00000 0.00027 0.00027 0.76076 A43 0.77024 -0.00001 0.00000 0.00010 0.00010 0.77034 A44 0.77035 -0.00001 0.00000 -0.00005 -0.00005 0.77030 A45 2.13804 -0.00001 0.00000 -0.00035 -0.00035 2.13769 A46 0.93462 0.00000 0.00000 0.00025 0.00025 0.93487 A47 1.03737 -0.00001 0.00000 0.00011 0.00011 1.03747 A48 1.91016 -0.00001 0.00000 -0.00048 -0.00048 1.90969 A49 1.67918 0.00000 0.00000 0.00015 0.00015 1.67932 A50 1.03725 -0.00001 0.00000 0.00031 0.00031 1.03756 A51 0.95612 -0.00001 0.00000 0.00025 0.00025 0.95637 A52 1.51577 0.00000 0.00000 -0.00046 -0.00046 1.51530 A53 1.86621 0.00000 0.00000 0.00007 0.00007 1.86628 A54 1.90978 -0.00001 0.00000 -0.00015 -0.00015 1.90964 A55 1.67924 0.00000 0.00000 0.00021 0.00021 1.67945 A56 1.51530 0.00000 0.00000 -0.00005 -0.00005 1.51525 A57 1.86613 -0.00001 0.00000 0.00015 0.00015 1.86628 A58 2.06306 0.00000 0.00000 -0.00026 -0.00026 2.06280 A59 2.06296 0.00000 0.00000 -0.00014 -0.00014 2.06283 A60 2.10288 0.00000 0.00000 0.00027 0.00027 2.10315 A61 0.85913 -0.00001 0.00000 0.00011 0.00011 0.85923 A62 0.85154 0.00001 0.00000 0.00012 0.00012 0.85166 A63 2.28797 -0.00001 0.00000 -0.00035 -0.00035 2.28762 A64 0.76049 0.00000 0.00000 0.00024 0.00024 0.76073 A65 2.14062 0.00001 0.00000 0.00021 0.00021 2.14084 A66 1.49371 -0.00001 0.00000 -0.00075 -0.00075 1.49296 A67 2.22224 0.00001 0.00000 0.00010 0.00010 2.22233 A68 1.43582 0.00000 0.00000 -0.00023 -0.00023 1.43559 A69 1.51990 -0.00001 0.00000 -0.00001 -0.00001 1.51989 A70 2.07440 0.00000 0.00000 0.00038 0.00038 2.07478 A71 2.07756 -0.00001 0.00000 -0.00050 -0.00050 2.07706 A72 1.98618 0.00001 0.00000 0.00028 0.00028 1.98646 A73 0.85153 0.00001 0.00000 0.00022 0.00022 0.85176 A74 0.85917 -0.00001 0.00000 0.00004 0.00004 0.85921 A75 2.28814 -0.00001 0.00000 -0.00062 -0.00062 2.28751 A76 0.76051 0.00000 0.00000 0.00024 0.00024 0.76075 A77 2.22194 0.00001 0.00000 0.00044 0.00044 2.22239 A78 1.51976 -0.00001 0.00000 -0.00021 -0.00021 1.51955 A79 1.43587 0.00001 0.00000 0.00019 0.00019 1.43606 A80 1.49409 -0.00001 0.00000 -0.00107 -0.00107 1.49303 A81 2.14046 0.00000 0.00000 0.00071 0.00071 2.14117 A82 2.07746 0.00000 0.00000 -0.00022 -0.00022 2.07724 A83 2.07471 -0.00001 0.00000 -0.00021 -0.00021 2.07450 A84 1.98621 0.00001 0.00000 0.00024 0.00024 1.98645 D1 2.87102 -0.00001 0.00000 -0.00013 -0.00013 2.87088 D2 0.31599 -0.00001 0.00000 -0.00059 -0.00059 0.31541 D3 -1.61256 0.00001 0.00000 0.00017 0.00017 -1.61240 D4 -0.62471 -0.00001 0.00000 -0.00060 -0.00060 -0.62531 D5 3.10345 -0.00001 0.00000 -0.00105 -0.00105 3.10240 D6 1.17490 0.00001 0.00000 -0.00030 -0.00030 1.17460 D7 -1.38803 -0.00001 0.00000 -0.00041 -0.00041 -1.38845 D8 2.34013 -0.00002 0.00000 -0.00087 -0.00087 2.33927 D9 0.41158 0.00000 0.00000 -0.00011 -0.00011 0.41146 D10 -1.74379 -0.00001 0.00000 -0.00040 -0.00040 -1.74419 D11 1.98437 -0.00001 0.00000 -0.00085 -0.00085 1.98352 D12 0.05582 0.00001 0.00000 -0.00010 -0.00010 0.05572 D13 -0.31617 0.00001 0.00000 0.00045 0.00045 -0.31571 D14 -2.87169 0.00001 0.00000 0.00086 0.00086 -2.87083 D15 1.61170 0.00000 0.00000 0.00037 0.00037 1.61207 D16 -3.10363 0.00001 0.00000 0.00092 0.00092 -3.10271 D17 0.62403 0.00001 0.00000 0.00132 0.00132 0.62536 D18 -1.17576 -0.00001 0.00000 0.00083 0.00083 -1.17492 D19 -2.34062 0.00002 0.00000 0.00106 0.00106 -2.33956 D20 1.38704 0.00002 0.00000 0.00146 0.00146 1.38850 D21 -0.41275 0.00000 0.00000 0.00097 0.00097 -0.41178 D22 -1.98501 0.00001 0.00000 0.00110 0.00110 -1.98391 D23 1.74265 0.00001 0.00000 0.00151 0.00151 1.74416 D24 -0.05714 0.00000 0.00000 0.00102 0.00102 -0.05612 D25 2.41994 0.00000 0.00000 -0.00027 -0.00027 2.41966 D26 -2.41981 0.00000 0.00000 0.00010 0.00010 -2.41971 D27 -3.14105 0.00000 0.00000 -0.00045 -0.00045 -3.14150 D28 1.69781 0.00000 0.00000 -0.00020 -0.00021 1.69760 D29 3.14124 0.00000 0.00000 0.00017 0.00017 3.14141 D30 2.42000 0.00000 0.00000 -0.00038 -0.00038 2.41962 D31 3.14125 0.00000 0.00000 0.00019 0.00019 3.14144 D32 -1.69850 0.00000 0.00000 0.00057 0.00057 -1.69793 D33 -2.41973 0.00000 0.00000 0.00001 0.00001 -2.41972 D34 2.46269 0.00000 0.00000 -0.00017 -0.00017 2.46252 D35 1.43459 -0.00001 0.00000 -0.00039 -0.00039 1.43420 D36 1.98279 0.00002 0.00000 0.00105 0.00105 1.98384 D37 -1.67628 0.00000 0.00000 -0.00052 -0.00052 -1.67681 D38 -2.70438 -0.00001 0.00000 -0.00075 -0.00075 -2.70513 D39 -2.15618 0.00002 0.00000 0.00069 0.00069 -2.15549 D40 -2.07107 0.00000 0.00000 -0.00008 -0.00008 -2.07115 D41 -3.09917 -0.00001 0.00000 -0.00030 -0.00030 -3.09947 D42 -2.55097 0.00002 0.00000 0.00114 0.00114 -2.54983 D43 -2.53009 0.00000 0.00000 0.00001 0.00001 -2.53008 D44 2.72500 -0.00001 0.00000 -0.00021 -0.00021 2.72479 D45 -3.00999 0.00002 0.00000 0.00123 0.00123 -3.00876 D46 -1.43484 0.00001 0.00000 0.00052 0.00052 -1.43431 D47 -2.46294 0.00000 0.00000 0.00031 0.00031 -2.46263 D48 -1.98203 -0.00001 0.00000 -0.00139 -0.00139 -1.98342 D49 2.70416 0.00001 0.00000 0.00079 0.00079 2.70495 D50 1.67606 0.00000 0.00000 0.00058 0.00058 1.67663 D51 2.15697 -0.00001 0.00000 -0.00113 -0.00113 2.15584 D52 3.09822 0.00001 0.00000 0.00099 0.00099 3.09921 D53 2.07012 0.00001 0.00000 0.00078 0.00078 2.07089 D54 2.55103 -0.00001 0.00000 -0.00093 -0.00093 2.55010 D55 -2.72596 0.00001 0.00000 0.00085 0.00085 -2.72510 D56 2.52912 0.00000 0.00000 0.00065 0.00065 2.52977 D57 3.01003 -0.00001 0.00000 -0.00106 -0.00106 3.00897 D58 -2.55095 0.00001 0.00000 0.00116 0.00116 -2.54979 D59 -3.01001 0.00002 0.00000 0.00130 0.00130 -3.00871 D60 1.98283 0.00002 0.00000 0.00097 0.00097 1.98380 D61 -2.15617 0.00002 0.00000 0.00072 0.00072 -2.15545 D62 -2.07105 -0.00001 0.00000 -0.00005 -0.00005 -2.07110 D63 -2.53011 0.00000 0.00000 0.00008 0.00008 -2.53002 D64 2.46273 0.00000 0.00000 -0.00025 -0.00025 2.46249 D65 -1.67626 0.00000 0.00000 -0.00050 -0.00050 -1.67676 D66 -3.09919 -0.00001 0.00000 -0.00023 -0.00023 -3.09942 D67 2.72494 0.00000 0.00000 -0.00010 -0.00010 2.72484 D68 1.43459 -0.00001 0.00000 -0.00042 -0.00042 1.43417 D69 -2.70440 -0.00001 0.00000 -0.00068 -0.00068 -2.70508 D70 2.02966 0.00000 0.00000 -0.00045 -0.00045 2.02921 D71 0.90286 -0.00001 0.00000 0.00005 0.00005 0.90291 D72 2.55119 -0.00001 0.00000 -0.00111 -0.00111 2.55008 D73 3.01017 -0.00001 0.00000 -0.00123 -0.00123 3.00894 D74 -1.98186 -0.00001 0.00000 -0.00155 -0.00155 -1.98341 D75 2.15713 -0.00002 0.00000 -0.00131 -0.00131 2.15582 D76 3.09828 0.00001 0.00000 0.00093 0.00093 3.09921 D77 -2.72592 0.00001 0.00000 0.00081 0.00081 -2.72511 D78 -1.43476 0.00000 0.00000 0.00049 0.00049 -1.43428 D79 2.70423 0.00000 0.00000 0.00073 0.00073 2.70495 D80 2.07021 0.00001 0.00000 0.00068 0.00068 2.07089 D81 2.52920 0.00000 0.00000 0.00055 0.00055 2.52975 D82 -2.46283 0.00000 0.00000 0.00023 0.00023 -2.46260 D83 1.67616 0.00000 0.00000 0.00047 0.00047 1.67663 D84 -2.03030 0.00000 0.00000 0.00073 0.00073 -2.02957 D85 -0.90237 0.00000 0.00000 -0.00014 -0.00014 -0.90251 D86 0.41158 0.00000 0.00000 -0.00012 -0.00012 0.41146 D87 -1.38813 -0.00001 0.00000 -0.00019 -0.00019 -1.38832 D88 2.34004 -0.00002 0.00000 -0.00056 -0.00056 2.33948 D89 0.05578 0.00001 0.00000 -0.00005 -0.00005 0.05573 D90 -1.74392 -0.00001 0.00000 -0.00012 -0.00012 -1.74405 D91 1.98425 -0.00001 0.00000 -0.00050 -0.00050 1.98375 D92 -1.61254 0.00001 0.00000 0.00002 0.00002 -1.61252 D93 2.87094 -0.00001 0.00000 -0.00005 -0.00005 2.87089 D94 0.31592 -0.00001 0.00000 -0.00042 -0.00042 0.31550 D95 1.17495 0.00001 0.00000 -0.00042 -0.00042 1.17453 D96 -0.62476 -0.00001 0.00000 -0.00049 -0.00049 -0.62525 D97 3.10341 -0.00001 0.00000 -0.00086 -0.00086 3.10255 D98 -0.41277 0.00000 0.00000 0.00099 0.00099 -0.41178 D99 -2.34066 0.00002 0.00000 0.00115 0.00115 -2.33951 D100 1.38706 0.00001 0.00000 0.00142 0.00142 1.38848 D101 -0.05716 0.00000 0.00000 0.00103 0.00103 -0.05614 D102 -1.98506 0.00002 0.00000 0.00119 0.00119 -1.98387 D103 1.74267 0.00001 0.00000 0.00145 0.00145 1.74412 D104 1.61172 0.00000 0.00000 0.00046 0.00046 1.61219 D105 -0.31617 0.00001 0.00000 0.00062 0.00062 -0.31554 D106 -2.87163 0.00001 0.00000 0.00089 0.00089 -2.87074 D107 -1.17578 0.00000 0.00000 0.00093 0.00093 -1.17486 D108 -3.10368 0.00001 0.00000 0.00109 0.00109 -3.10259 D109 0.62405 0.00001 0.00000 0.00135 0.00135 0.62540 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002054 0.001800 NO RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-4.695553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240490 -1.988598 3.349001 2 1 0 0.258275 -0.914082 3.399474 3 6 0 1.423912 -2.651101 3.048136 4 1 0 1.490302 -3.706384 3.237842 5 1 0 2.357839 -2.129323 3.163287 6 6 0 -0.985225 -2.616822 3.167374 7 1 0 -1.888070 -2.069093 3.373679 8 1 0 -1.062226 -3.670036 3.364301 9 6 0 0.096450 -3.416664 0.853251 10 1 0 0.078577 -4.491170 0.802645 11 6 0 1.322184 -2.788521 1.034825 12 1 0 1.399529 -1.735257 0.838153 13 1 0 2.224907 -3.336478 0.828499 14 6 0 -1.086927 -2.754017 1.154303 15 1 0 -2.020987 -3.275507 1.039087 16 1 0 -1.153019 -1.698749 0.964523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389215 2.121175 0.000000 4 H 2.127245 3.056299 1.074252 0.000000 5 H 2.130131 2.437368 1.075979 1.801471 0.000000 6 C 1.389255 2.121199 2.412329 2.705613 3.378423 7 H 2.130224 2.437521 3.378451 3.756670 4.251544 8 H 2.127096 3.056181 2.705378 2.555917 3.756467 9 C 2.879042 3.573843 2.676894 2.777235 3.479567 10 H 3.573935 4.423955 3.199690 2.922165 4.043017 11 C 2.676817 3.199529 2.020558 2.392492 2.457127 12 H 2.777033 2.921841 2.392361 3.106781 2.545563 13 H 3.479601 4.042964 2.457259 2.545861 2.631754 14 C 2.676677 3.199332 3.146667 3.448224 4.036418 15 H 3.479384 4.042621 4.036520 4.165253 5.000007 16 H 2.776979 2.921718 3.448042 4.023148 4.164862 6 7 8 9 10 6 C 0.000000 7 H 1.075963 0.000000 8 H 1.074230 1.801423 0.000000 9 C 2.676739 3.479486 2.777066 0.000000 10 H 3.199500 4.042817 2.921947 1.075846 0.000000 11 C 3.146645 4.036525 3.448033 1.389228 2.121198 12 H 3.448112 4.165170 4.023062 2.127292 3.056343 13 H 4.036482 5.000078 4.164948 2.130110 2.437358 14 C 2.020302 2.456945 2.392445 1.389286 2.121265 15 H 2.456883 2.631239 2.545878 2.130258 2.437603 16 H 2.392397 2.545876 3.106951 2.127155 3.056248 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 H 1.075982 1.801458 0.000000 14 C 2.412319 2.705603 3.378410 0.000000 15 H 3.378455 3.756683 4.251550 1.075961 0.000000 16 H 2.705397 2.555935 3.756467 1.074232 1.801414 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 -1.412460 -0.000034 0.277670 2 1 0 -1.804160 0.000006 1.279678 3 6 0 -0.977098 -1.206202 -0.256685 4 1 0 -0.823141 -1.278156 -1.317410 5 1 0 -1.300642 -2.125765 0.198785 6 6 0 -0.977029 1.206127 -0.256750 7 1 0 -1.300695 2.125779 0.198419 8 1 0 -0.823195 1.277761 -1.317491 9 6 0 1.412513 0.000066 -0.277681 10 1 0 1.804341 0.000108 -1.279637 11 6 0 0.977157 -1.206117 0.256679 12 1 0 0.823048 -1.278082 1.317386 13 1 0 1.300922 -2.125652 -0.198699 14 6 0 0.976925 1.206201 0.256751 15 1 0 1.300446 2.125898 -0.198425 16 1 0 0.823027 1.277853 1.317485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908026 4.0337279 2.4716714 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 231.7613337015 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) = -231.619322440 A.U. after 13 cycles Convg = 0.4295D-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 0.000025738 0.000080889 -0.000006199 2 1 0.000002865 0.000006928 -0.000003470 3 6 0.000002558 -0.000023772 0.000036406 4 1 -0.000000585 0.000001418 -0.000025764 5 1 0.000005383 0.000006845 0.000006678 6 6 -0.000004977 -0.000050073 -0.000025867 7 1 -0.000006618 0.000022384 0.000011902 8 1 -0.000021125 -0.000021914 -0.000025597 9 6 0.000008757 -0.000041673 0.000014855 10 1 -0.000000086 -0.000005430 0.000005939 11 6 -0.000001428 0.000013165 -0.000047872 12 1 -0.000004511 -0.000007519 0.000017967 13 1 0.000007658 -0.000005699 0.000004173 14 6 0.000007745 0.000030228 0.000031671 15 1 -0.000009087 -0.000024019 -0.000018666 16 1 -0.000012287 0.000018244 0.000023844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080889 RMS 0.000022627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028208 RMS 0.000005507 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02573 0.00261 0.00484 0.00507 0.00709 Eigenvalues --- 0.00796 0.00903 0.00932 0.01112 0.01134 Eigenvalues --- 0.01183 0.01210 0.01217 0.01278 0.01455 Eigenvalues --- 0.01467 0.01645 0.01991 0.02023 0.02626 Eigenvalues --- 0.03160 0.03479 0.03552 0.04712 0.05669 Eigenvalues --- 0.05839 0.06106 0.06886 0.17817 0.22733 Eigenvalues --- 0.23118 0.26247 0.26456 0.26774 0.28277 Eigenvalues --- 0.28970 0.31528 0.31625 0.31845 0.33518 Eigenvalues --- 0.39064 0.39103 Eigenvectors required to have negative eigenvalues: R21 R12 R24 R22 R14 1 -0.31069 0.30266 -0.19481 -0.17412 0.16919 R23 R26 R16 R13 R17 1 -0.16529 -0.16446 0.15866 0.15386 0.14904 RFO step: Lambda0=2.517854615D-08 Lambda=-1.53400465D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017565 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00001 0.00000 0.00001 0.00001 2.03307 R2 2.62524 0.00001 0.00000 0.00020 0.00020 2.62544 R3 2.62531 0.00003 0.00000 0.00008 0.00008 2.62539 R4 5.44060 0.00001 0.00000 -0.00018 -0.00018 5.44042 R5 5.05845 0.00001 0.00000 -0.00032 -0.00032 5.05813 R6 5.24783 0.00000 0.00000 -0.00057 -0.00057 5.24726 R7 5.05819 0.00000 0.00000 0.00008 0.00008 5.05826 R8 5.24773 0.00000 0.00000 -0.00026 -0.00026 5.24747 R9 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R10 2.03331 0.00000 0.00000 0.00005 0.00005 2.03335 R11 5.05860 0.00000 0.00000 -0.00053 -0.00053 5.05807 R12 3.81830 0.00000 0.00000 -0.00073 -0.00073 3.81757 R13 4.52091 0.00000 0.00000 -0.00078 -0.00078 4.52013 R14 4.64355 0.00000 0.00000 -0.00065 -0.00065 4.64290 R15 5.24821 0.00000 0.00000 -0.00100 -0.00100 5.24722 R16 4.52115 0.00000 0.00000 -0.00104 -0.00104 4.52011 R17 4.64330 0.00001 0.00000 -0.00024 -0.00024 4.64306 R18 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R19 2.03000 0.00002 0.00000 0.00004 0.00004 2.03004 R20 5.05830 0.00000 0.00000 -0.00015 -0.00015 5.05816 R21 3.81782 -0.00001 0.00000 -0.00006 -0.00006 3.81776 R22 4.64284 0.00000 0.00000 0.00028 0.00028 4.64312 R23 4.52097 -0.00001 0.00000 -0.00077 -0.00077 4.52020 R24 4.64295 0.00000 0.00000 0.00020 0.00020 4.64315 R25 5.24789 0.00000 0.00000 -0.00063 -0.00063 5.24726 R26 4.52107 -0.00001 0.00000 -0.00100 -0.00100 4.52006 R27 2.03305 0.00001 0.00000 0.00001 0.00001 2.03307 R28 2.62526 0.00000 0.00000 0.00015 0.00015 2.62541 R29 2.62537 0.00001 0.00000 -0.00003 -0.00003 2.62534 R30 2.03005 0.00000 0.00000 -0.00005 -0.00005 2.03001 R31 2.03331 0.00001 0.00000 0.00002 0.00002 2.03334 R32 2.03327 0.00002 0.00000 0.00007 0.00007 2.03334 R33 2.03000 0.00002 0.00000 0.00002 0.00002 2.03003 A1 2.06278 0.00000 0.00000 0.00004 0.00004 2.06282 A2 2.06276 0.00001 0.00000 0.00008 0.00008 2.06285 A3 2.13756 0.00000 0.00000 0.00027 0.00027 2.13782 A4 1.90958 0.00000 0.00000 0.00017 0.00017 1.90975 A5 1.51517 0.00000 0.00000 0.00014 0.00014 1.51531 A6 1.90951 0.00000 0.00000 0.00029 0.00029 1.90979 A7 1.51510 0.00000 0.00000 0.00026 0.00026 1.51536 A8 2.10322 -0.00001 0.00000 -0.00008 -0.00008 2.10313 A9 1.67952 0.00000 0.00000 -0.00014 -0.00014 1.67938 A10 1.86637 0.00001 0.00000 0.00006 0.00006 1.86643 A11 1.67938 -0.00001 0.00000 0.00005 0.00005 1.67943 A12 1.86636 0.00000 0.00000 0.00007 0.00007 1.86643 A13 0.77038 0.00000 0.00000 0.00009 0.00009 0.77047 A14 0.77034 0.00001 0.00000 0.00013 0.00013 0.77047 A15 0.93489 0.00000 0.00000 0.00006 0.00006 0.93495 A16 1.03751 0.00001 0.00000 0.00024 0.00024 1.03775 A17 1.03762 0.00000 0.00000 0.00011 0.00011 1.03772 A18 0.95643 0.00001 0.00000 0.00028 0.00028 0.95672 A19 2.07473 0.00001 0.00000 0.00014 0.00014 2.07487 A20 2.07712 0.00000 0.00000 -0.00023 -0.00023 2.07688 A21 2.22223 0.00000 0.00000 0.00016 0.00016 2.22239 A22 1.98649 0.00000 0.00000 0.00004 0.00004 1.98653 A23 2.14102 0.00000 0.00000 -0.00015 -0.00015 2.14088 A24 1.43576 0.00000 0.00000 -0.00026 -0.00026 1.43551 A25 2.28745 0.00000 0.00000 0.00033 0.00033 2.28778 A26 1.49278 0.00000 0.00000 0.00017 0.00017 1.49295 A27 1.51977 0.00000 0.00000 0.00020 0.00020 1.51997 A28 0.85925 0.00000 0.00000 0.00016 0.00016 0.85941 A29 0.85162 0.00000 0.00000 0.00012 0.00012 0.85174 A30 0.76072 0.00000 0.00000 0.00013 0.00013 0.76086 A31 2.07723 -0.00001 0.00000 -0.00033 -0.00033 2.07690 A32 2.07445 0.00001 0.00000 0.00053 0.00053 2.07498 A33 2.22237 0.00000 0.00000 0.00000 0.00000 2.22237 A34 1.98647 0.00000 0.00000 0.00002 0.00002 1.98649 A35 2.28758 0.00000 0.00000 0.00014 0.00014 2.28772 A36 1.51960 0.00000 0.00000 0.00041 0.00041 1.52001 A37 1.49307 -0.00001 0.00000 -0.00021 -0.00021 1.49285 A38 1.43612 -0.00001 0.00000 -0.00081 -0.00081 1.43531 A39 2.14124 0.00000 0.00000 -0.00051 -0.00051 2.14073 A40 0.85177 0.00000 0.00000 -0.00008 -0.00008 0.85169 A41 0.85922 0.00001 0.00000 0.00019 0.00019 0.85941 A42 0.76076 0.00001 0.00000 0.00007 0.00007 0.76083 A43 0.77034 0.00000 0.00000 0.00015 0.00015 0.77049 A44 0.77030 0.00001 0.00000 0.00020 0.00020 0.77050 A45 2.13769 0.00000 0.00000 0.00008 0.00008 2.13777 A46 0.93487 0.00000 0.00000 0.00010 0.00010 0.93496 A47 1.03747 0.00001 0.00000 0.00032 0.00032 1.03779 A48 1.90969 0.00000 0.00000 0.00001 0.00001 1.90970 A49 1.67932 0.00000 0.00000 0.00016 0.00016 1.67948 A50 1.03756 0.00000 0.00000 0.00018 0.00018 1.03775 A51 0.95637 0.00001 0.00000 0.00038 0.00038 0.95676 A52 1.51530 0.00000 0.00000 -0.00005 -0.00005 1.51525 A53 1.86628 0.00000 0.00000 0.00021 0.00021 1.86649 A54 1.90964 0.00000 0.00000 0.00010 0.00010 1.90973 A55 1.67945 0.00000 0.00000 -0.00004 -0.00004 1.67941 A56 1.51525 0.00000 0.00000 0.00004 0.00004 1.51529 A57 1.86628 0.00001 0.00000 0.00021 0.00021 1.86649 A58 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 A59 2.06283 0.00000 0.00000 -0.00002 -0.00002 2.06281 A60 2.10315 0.00000 0.00000 0.00005 0.00005 2.10319 A61 0.85923 0.00000 0.00000 0.00019 0.00019 0.85942 A62 0.85166 0.00000 0.00000 0.00004 0.00004 0.85170 A63 2.28762 0.00000 0.00000 0.00007 0.00007 2.28769 A64 0.76073 0.00000 0.00000 0.00012 0.00012 0.76085 A65 2.14084 0.00000 0.00000 0.00006 0.00006 2.14090 A66 1.49296 0.00000 0.00000 -0.00008 -0.00008 1.49288 A67 2.22233 0.00000 0.00000 0.00002 0.00002 2.22235 A68 1.43559 0.00000 0.00000 -0.00007 -0.00007 1.43552 A69 1.51989 0.00000 0.00000 0.00001 0.00001 1.51990 A70 2.07478 0.00000 0.00000 0.00006 0.00006 2.07483 A71 2.07706 0.00000 0.00000 -0.00007 -0.00007 2.07699 A72 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A73 0.85176 0.00001 0.00000 -0.00009 -0.00009 0.85167 A74 0.85921 0.00001 0.00000 0.00023 0.00023 0.85943 A75 2.28751 0.00001 0.00000 0.00017 0.00017 2.28768 A76 0.76075 0.00001 0.00000 0.00009 0.00009 0.76084 A77 2.22239 0.00001 0.00000 -0.00007 -0.00007 2.22232 A78 1.51955 0.00000 0.00000 0.00044 0.00044 1.51999 A79 1.43606 -0.00001 0.00000 -0.00066 -0.00066 1.43540 A80 1.49303 -0.00001 0.00000 -0.00022 -0.00022 1.49280 A81 2.14117 0.00000 0.00000 -0.00034 -0.00034 2.14083 A82 2.07724 -0.00001 0.00000 -0.00031 -0.00031 2.07693 A83 2.07450 0.00001 0.00000 0.00043 0.00043 2.07493 A84 1.98645 0.00000 0.00000 0.00005 0.00005 1.98650 D1 2.87088 0.00000 0.00000 0.00004 0.00004 2.87092 D2 0.31541 0.00000 0.00000 0.00013 0.00013 0.31554 D3 -1.61240 0.00000 0.00000 -0.00009 -0.00009 -1.61248 D4 -0.62531 0.00000 0.00000 0.00019 0.00019 -0.62512 D5 3.10240 0.00000 0.00000 0.00028 0.00028 3.10268 D6 1.17460 0.00000 0.00000 0.00006 0.00006 1.17466 D7 -1.38845 0.00001 0.00000 0.00031 0.00031 -1.38813 D8 2.33927 0.00000 0.00000 0.00040 0.00040 2.33967 D9 0.41146 0.00001 0.00000 0.00018 0.00018 0.41165 D10 -1.74419 0.00001 0.00000 0.00041 0.00041 -1.74378 D11 1.98352 0.00000 0.00000 0.00050 0.00050 1.98402 D12 0.05572 0.00001 0.00000 0.00028 0.00028 0.05600 D13 -0.31571 0.00000 0.00000 0.00027 0.00027 -0.31544 D14 -2.87083 0.00000 0.00000 -0.00015 -0.00015 -2.87098 D15 1.61207 0.00000 0.00000 0.00055 0.00055 1.61263 D16 -3.10271 0.00000 0.00000 0.00013 0.00013 -3.10258 D17 0.62536 0.00000 0.00000 -0.00028 -0.00029 0.62507 D18 -1.17492 0.00000 0.00000 0.00041 0.00041 -1.17451 D19 -2.33956 0.00000 0.00000 0.00001 0.00001 -2.33956 D20 1.38850 0.00000 0.00000 -0.00041 -0.00041 1.38809 D21 -0.41178 0.00000 0.00000 0.00029 0.00029 -0.41149 D22 -1.98391 0.00000 0.00000 0.00003 0.00003 -1.98387 D23 1.74416 -0.00001 0.00000 -0.00038 -0.00038 1.74378 D24 -0.05612 -0.00001 0.00000 0.00032 0.00032 -0.05580 D25 2.41966 0.00000 0.00000 -0.00014 -0.00014 2.41952 D26 -2.41971 0.00000 0.00000 0.00019 0.00019 -2.41952 D27 -3.14150 0.00000 0.00000 -0.00015 -0.00015 3.14153 D28 1.69760 0.00000 0.00000 -0.00007 -0.00007 1.69753 D29 3.14141 0.00000 0.00000 0.00026 0.00026 -3.14151 D30 2.41962 0.00000 0.00000 -0.00009 -0.00009 2.41953 D31 3.14144 0.00000 0.00000 0.00021 0.00021 -3.14153 D32 -1.69793 0.00001 0.00000 0.00055 0.00055 -1.69738 D33 -2.41972 0.00000 0.00000 0.00020 0.00020 -2.41952 D34 2.46252 0.00000 0.00000 -0.00008 -0.00008 2.46244 D35 1.43420 0.00000 0.00000 -0.00013 -0.00013 1.43407 D36 1.98384 0.00000 0.00000 -0.00018 -0.00018 1.98366 D37 -1.67681 0.00000 0.00000 0.00010 0.00010 -1.67670 D38 -2.70513 0.00000 0.00000 0.00005 0.00005 -2.70508 D39 -2.15549 0.00000 0.00000 0.00000 0.00000 -2.15549 D40 -2.07115 0.00000 0.00000 0.00019 0.00019 -2.07096 D41 -3.09947 0.00000 0.00000 0.00013 0.00013 -3.09934 D42 -2.54983 0.00000 0.00000 0.00008 0.00008 -2.54975 D43 -2.53008 0.00000 0.00000 0.00027 0.00027 -2.52981 D44 2.72479 0.00000 0.00000 0.00021 0.00021 2.72500 D45 -3.00876 0.00000 0.00000 0.00016 0.00016 -3.00859 D46 -1.43431 0.00000 0.00000 0.00025 0.00025 -1.43406 D47 -2.46263 0.00000 0.00000 0.00021 0.00021 -2.46242 D48 -1.98342 -0.00001 0.00000 -0.00044 -0.00044 -1.98386 D49 2.70495 -0.00001 0.00000 0.00017 0.00017 2.70512 D50 1.67663 0.00000 0.00000 0.00013 0.00013 1.67676 D51 2.15584 -0.00001 0.00000 -0.00052 -0.00052 2.15532 D52 3.09921 0.00000 0.00000 0.00023 0.00023 3.09944 D53 2.07089 0.00000 0.00000 0.00018 0.00018 2.07108 D54 2.55010 -0.00001 0.00000 -0.00046 -0.00046 2.54964 D55 -2.72510 0.00000 0.00000 0.00023 0.00023 -2.72488 D56 2.52977 0.00000 0.00000 0.00018 0.00018 2.52995 D57 3.00897 -0.00001 0.00000 -0.00047 -0.00047 3.00851 D58 -2.54979 0.00000 0.00000 0.00012 0.00012 -2.54967 D59 -3.00871 0.00000 0.00000 0.00019 0.00019 -3.00852 D60 1.98380 0.00000 0.00000 -0.00002 -0.00002 1.98377 D61 -2.15545 0.00000 0.00000 0.00003 0.00003 -2.15542 D62 -2.07110 0.00000 0.00000 0.00013 0.00013 -2.07097 D63 -2.53002 0.00000 0.00000 0.00020 0.00020 -2.52982 D64 2.46249 0.00000 0.00000 -0.00001 -0.00001 2.46248 D65 -1.67676 0.00000 0.00000 0.00005 0.00005 -1.67671 D66 -3.09942 0.00000 0.00000 0.00008 0.00008 -3.09934 D67 2.72484 0.00000 0.00000 0.00015 0.00015 2.72500 D68 1.43417 0.00000 0.00000 -0.00006 -0.00006 1.43411 D69 -2.70508 0.00000 0.00000 0.00000 0.00000 -2.70508 D70 2.02921 0.00000 0.00000 0.00013 0.00013 2.02935 D71 0.90291 0.00000 0.00000 -0.00002 -0.00002 0.90289 D72 2.55008 -0.00001 0.00000 -0.00043 -0.00043 2.54965 D73 3.00894 -0.00001 0.00000 -0.00042 -0.00042 3.00852 D74 -1.98341 0.00000 0.00000 -0.00047 -0.00047 -1.98387 D75 2.15582 -0.00001 0.00000 -0.00048 -0.00048 2.15534 D76 3.09921 0.00000 0.00000 0.00025 0.00025 3.09946 D77 -2.72511 0.00000 0.00000 0.00026 0.00026 -2.72485 D78 -1.43428 0.00000 0.00000 0.00022 0.00022 -1.43406 D79 2.70495 0.00000 0.00000 0.00020 0.00020 2.70515 D80 2.07089 0.00000 0.00000 0.00021 0.00021 2.07110 D81 2.52975 0.00000 0.00000 0.00022 0.00022 2.52997 D82 -2.46260 0.00000 0.00000 0.00018 0.00018 -2.46242 D83 1.67663 0.00000 0.00000 0.00016 0.00016 1.67679 D84 -2.02957 0.00000 0.00000 0.00039 0.00039 -2.02919 D85 -0.90251 0.00000 0.00000 -0.00057 -0.00057 -0.90308 D86 0.41146 0.00000 0.00000 0.00014 0.00014 0.41160 D87 -1.38832 0.00000 0.00000 0.00018 0.00018 -1.38813 D88 2.33948 0.00000 0.00000 0.00010 0.00010 2.33958 D89 0.05573 0.00000 0.00000 0.00021 0.00021 0.05594 D90 -1.74405 0.00000 0.00000 0.00026 0.00026 -1.74379 D91 1.98375 0.00000 0.00000 0.00017 0.00017 1.98392 D92 -1.61252 0.00000 0.00000 0.00005 0.00005 -1.61247 D93 2.87089 0.00000 0.00000 0.00009 0.00009 2.87098 D94 0.31550 0.00000 0.00000 0.00001 0.00001 0.31551 D95 1.17453 0.00000 0.00000 0.00012 0.00012 1.17465 D96 -0.62525 0.00000 0.00000 0.00016 0.00016 -0.62508 D97 3.10255 0.00000 0.00000 0.00008 0.00008 3.10263 D98 -0.41178 0.00000 0.00000 0.00030 0.00030 -0.41147 D99 -2.33951 -0.00001 0.00000 0.00001 0.00001 -2.33950 D100 1.38848 0.00000 0.00000 -0.00032 -0.00032 1.38816 D101 -0.05614 -0.00001 0.00000 0.00036 0.00036 -0.05578 D102 -1.98387 -0.00001 0.00000 0.00007 0.00007 -1.98380 D103 1.74412 -0.00001 0.00000 -0.00026 -0.00026 1.74386 D104 1.61219 0.00000 0.00000 0.00041 0.00041 1.61260 D105 -0.31554 0.00000 0.00000 0.00012 0.00012 -0.31543 D106 -2.87074 0.00000 0.00000 -0.00021 -0.00021 -2.87095 D107 -1.17486 -0.00001 0.00000 0.00033 0.00033 -1.17453 D108 -3.10259 -0.00001 0.00000 0.00004 0.00004 -3.10255 D109 0.62540 -0.00001 0.00000 -0.00029 -0.00029 0.62511 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000963 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-6.410929D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,12) 2.777 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6767 -DE/DX = 0.0 ! ! R8 R(1,16) 2.777 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,5) 1.076 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6769 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R13 R(3,12) 2.3924 -DE/DX = 0.0 ! ! R14 R(3,13) 2.4573 -DE/DX = 0.0 ! ! R15 R(4,9) 2.7772 -DE/DX = 0.0 ! ! R16 R(4,11) 2.3925 -DE/DX = 0.0 ! ! R17 R(5,11) 2.4571 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6767 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4569 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3924 -DE/DX = 0.0 ! ! R24 R(7,14) 2.4569 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7771 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3924 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R31 R(11,13) 1.076 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1888 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1876 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.473 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.411 -DE/DX = 0.0 ! ! A5 A(2,1,12) 86.8129 -DE/DX = 0.0 ! ! A6 A(2,1,14) 109.4066 -DE/DX = 0.0 ! ! A7 A(2,1,16) 86.8088 -DE/DX = 0.0 ! ! A8 A(3,1,6) 120.5054 -DE/DX = 0.0 ! ! A9 A(3,1,14) 96.2295 -DE/DX = 0.0 ! ! A10 A(3,1,16) 106.935 -DE/DX = 0.0 ! ! A11 A(6,1,11) 96.2213 -DE/DX = 0.0 ! ! A12 A(6,1,12) 106.9347 -DE/DX = 0.0 ! ! A13 A(9,1,12) 44.1396 -DE/DX = 0.0 ! ! A14 A(9,1,16) 44.137 -DE/DX = 0.0 ! ! A15 A(11,1,14) 53.5652 -DE/DX = 0.0 ! ! A16 A(11,1,16) 59.4452 -DE/DX = 0.0 ! ! A17 A(12,1,14) 59.4511 -DE/DX = 0.0 ! ! A18 A(12,1,16) 54.7995 -DE/DX = 0.0 ! ! A19 A(1,3,4) 118.873 -DE/DX = 0.0 ! ! A20 A(1,3,5) 119.01 -DE/DX = 0.0 ! ! A21 A(1,3,13) 127.3243 -DE/DX = 0.0 ! ! A22 A(4,3,5) 113.8178 -DE/DX = 0.0 ! ! A23 A(4,3,12) 122.6715 -DE/DX = 0.0 ! ! A24 A(4,3,13) 82.2632 -DE/DX = 0.0 ! ! A25 A(5,3,9) 131.061 -DE/DX = 0.0 ! ! A26 A(5,3,12) 85.5301 -DE/DX = 0.0 ! ! A27 A(5,3,13) 87.0762 -DE/DX = 0.0 ! ! A28 A(9,3,12) 49.2316 -DE/DX = 0.0 ! ! A29 A(9,3,13) 48.794 -DE/DX = 0.0 ! ! A30 A(12,3,13) 43.5862 -DE/DX = 0.0 ! ! A31 A(1,6,7) 119.0165 -DE/DX = 0.0 ! ! A32 A(1,6,8) 118.8574 -DE/DX = 0.0 ! ! A33 A(1,6,15) 127.3321 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8161 -DE/DX = 0.0 ! ! A35 A(7,6,9) 131.0685 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0667 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5463 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2836 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6841 -DE/DX = 0.0 ! ! A40 A(9,6,15) 48.8026 -DE/DX = 0.0 ! ! A41 A(9,6,16) 49.23 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5886 -DE/DX = 0.0 ! ! A43 A(1,9,4) 44.1371 -DE/DX = 0.0 ! ! A44 A(1,9,8) 44.1351 -DE/DX = 0.0 ! ! A45 A(1,9,10) 122.4804 -DE/DX = 0.0 ! ! A46 A(3,9,6) 53.5639 -DE/DX = 0.0 ! ! A47 A(3,9,8) 59.4427 -DE/DX = 0.0 ! ! A48 A(3,9,10) 109.417 -DE/DX = 0.0 ! ! A49 A(3,9,14) 96.2181 -DE/DX = 0.0 ! ! A50 A(4,9,6) 59.4481 -DE/DX = 0.0 ! ! A51 A(4,9,8) 54.796 -DE/DX = 0.0 ! ! A52 A(4,9,10) 86.8206 -DE/DX = 0.0 ! ! A53 A(4,9,14) 106.9297 -DE/DX = 0.0 ! ! A54 A(6,9,10) 109.4141 -DE/DX = 0.0 ! ! A55 A(6,9,11) 96.2254 -DE/DX = 0.0 ! ! A56 A(8,9,10) 86.8172 -DE/DX = 0.0 ! ! A57 A(8,9,11) 106.9298 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1899 -DE/DX = 0.0 ! ! A59 A(10,9,14) 118.1913 -DE/DX = 0.0 ! ! A60 A(11,9,14) 120.5013 -DE/DX = 0.0 ! ! A61 A(1,11,4) 49.2305 -DE/DX = 0.0 ! ! A62 A(1,11,5) 48.7966 -DE/DX = 0.0 ! ! A63 A(1,11,13) 131.0708 -DE/DX = 0.0 ! ! A64 A(4,11,5) 43.5867 -DE/DX = 0.0 ! ! A65 A(4,11,12) 122.6608 -DE/DX = 0.0 ! ! A66 A(4,11,13) 85.5402 -DE/DX = 0.0 ! ! A67 A(5,11,9) 127.3303 -DE/DX = 0.0 ! ! A68 A(5,11,12) 82.2532 -DE/DX = 0.0 ! ! A69 A(5,11,13) 87.083 -DE/DX = 0.0 ! ! A70 A(9,11,12) 118.8759 -DE/DX = 0.0 ! ! A71 A(9,11,13) 119.0068 -DE/DX = 0.0 ! ! A72 A(12,11,13) 113.8159 -DE/DX = 0.0 ! ! A73 A(1,14,7) 48.802 -DE/DX = 0.0 ! ! A74 A(1,14,8) 49.2289 -DE/DX = 0.0 ! ! A75 A(1,14,15) 131.0648 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5878 -DE/DX = 0.0 ! ! A77 A(7,14,9) 127.3334 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0636 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2803 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5441 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.6801 -DE/DX = 0.0 ! ! A82 A(9,14,15) 119.0172 -DE/DX = 0.0 ! ! A83 A(9,14,16) 118.8601 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8152 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4894 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0714 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -92.3835 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.8277 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7544 -DE/DX = 0.0 ! ! D6 D(6,1,3,13) 67.2994 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) -79.552 -DE/DX = 0.0 ! ! D8 D(14,1,3,5) 134.03 -DE/DX = 0.0 ! ! D9 D(14,1,3,13) 23.5751 -DE/DX = 0.0 ! ! D10 D(16,1,3,4) -99.9345 -DE/DX = 0.0 ! ! D11 D(16,1,3,5) 113.6476 -DE/DX = 0.0 ! ! D12 D(16,1,3,13) 3.1927 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -18.089 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -164.4866 -DE/DX = 0.0 ! ! D15 D(2,1,6,15) 92.3649 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -177.7721 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 35.8303 -DE/DX = 0.0 ! ! D18 D(3,1,6,15) -67.3182 -DE/DX = 0.0 ! ! D19 D(11,1,6,7) -134.0471 -DE/DX = 0.0 ! ! D20 D(11,1,6,8) 79.5553 -DE/DX = 0.0 ! ! D21 D(11,1,6,15) -23.5932 -DE/DX = 0.0 ! ! D22 D(12,1,6,7) -113.6694 -DE/DX = 0.0 ! ! D23 D(12,1,6,8) 99.933 -DE/DX = 0.0 ! ! D24 D(12,1,6,15) -3.2155 -DE/DX = 0.0 ! ! D25 D(2,1,9,4) 138.6365 -DE/DX = 0.0 ! ! D26 D(2,1,9,8) -138.6393 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) 180.0052 -DE/DX = 0.0 ! ! D28 D(12,1,9,4) 97.2653 -DE/DX = 0.0 ! ! D29 D(12,1,9,8) -180.0104 -DE/DX = 0.0 ! ! D30 D(12,1,9,10) 138.634 -DE/DX = 0.0 ! ! D31 D(16,1,9,4) -180.0085 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) -97.2842 -DE/DX = 0.0 ! ! D33 D(16,1,9,10) -138.6398 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) 141.0921 -DE/DX = 0.0 ! ! D35 D(2,1,11,5) 82.1736 -DE/DX = 0.0 ! ! D36 D(2,1,11,13) 113.6656 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) -96.0739 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) -154.9924 -DE/DX = 0.0 ! ! D39 D(6,1,11,13) -123.5003 -DE/DX = 0.0 ! ! D40 D(14,1,11,4) -118.6683 -DE/DX = 0.0 ! ! D41 D(14,1,11,5) -177.5868 -DE/DX = 0.0 ! ! D42 D(14,1,11,13) -146.0947 -DE/DX = 0.0 ! ! D43 D(16,1,11,4) -144.9627 -DE/DX = 0.0 ! ! D44 D(16,1,11,5) 156.1188 -DE/DX = 0.0 ! ! D45 D(16,1,11,13) -172.3892 -DE/DX = 0.0 ! ! D46 D(2,1,14,7) -82.1801 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) -141.0983 -DE/DX = 0.0 ! ! D48 D(2,1,14,15) -113.6418 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) 154.9822 -DE/DX = 0.0 ! ! D50 D(3,1,14,8) 96.064 -DE/DX = 0.0 ! ! D51 D(3,1,14,15) 123.5204 -DE/DX = 0.0 ! ! D52 D(11,1,14,7) 177.5716 -DE/DX = 0.0 ! ! D53 D(11,1,14,8) 118.6535 -DE/DX = 0.0 ! ! D54 D(11,1,14,15) 146.1099 -DE/DX = 0.0 ! ! D55 D(12,1,14,7) -156.1369 -DE/DX = 0.0 ! ! D56 D(12,1,14,8) 144.945 -DE/DX = 0.0 ! ! D57 D(12,1,14,15) 172.4014 -DE/DX = 0.0 ! ! D58 D(5,3,9,6) -146.0922 -DE/DX = 0.0 ! ! D59 D(5,3,9,8) -172.3866 -DE/DX = 0.0 ! ! D60 D(5,3,9,10) 113.6631 -DE/DX = 0.0 ! ! D61 D(5,3,9,14) -123.4982 -DE/DX = 0.0 ! ! D62 D(12,3,9,6) -118.6653 -DE/DX = 0.0 ! ! D63 D(12,3,9,8) -144.9597 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) 141.09 -DE/DX = 0.0 ! ! D65 D(12,3,9,14) -96.0712 -DE/DX = 0.0 ! ! D66 D(13,3,9,6) -177.5836 -DE/DX = 0.0 ! ! D67 D(13,3,9,8) 156.1219 -DE/DX = 0.0 ! ! D68 D(13,3,9,10) 82.1717 -DE/DX = 0.0 ! ! D69 D(13,3,9,14) -154.9896 -DE/DX = 0.0 ! ! D70 D(11,3,12,1) 116.2652 -DE/DX = 0.0 ! ! D71 D(3,4,9,11) 51.7328 -DE/DX = 0.0 ! ! D72 D(7,6,9,3) 146.1089 -DE/DX = 0.0 ! ! D73 D(7,6,9,4) 172.3997 -DE/DX = 0.0 ! ! D74 D(7,6,9,10) -113.6407 -DE/DX = 0.0 ! ! D75 D(7,6,9,11) 123.5195 -DE/DX = 0.0 ! ! D76 D(15,6,9,3) 177.5717 -DE/DX = 0.0 ! ! D77 D(15,6,9,4) -156.1375 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) -82.1779 -DE/DX = 0.0 ! ! D79 D(15,6,9,11) 154.9824 -DE/DX = 0.0 ! ! D80 D(16,6,9,3) 118.6532 -DE/DX = 0.0 ! ! D81 D(16,6,9,4) 144.944 -DE/DX = 0.0 ! ! D82 D(16,6,9,10) -141.0964 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) 96.0639 -DE/DX = 0.0 ! ! D84 D(14,6,16,1) -116.2859 -DE/DX = 0.0 ! ! D85 D(6,8,9,14) -51.7101 -DE/DX = 0.0 ! ! D86 D(6,9,11,5) 23.5749 -DE/DX = 0.0 ! ! D87 D(6,9,11,12) -79.5447 -DE/DX = 0.0 ! ! D88 D(6,9,11,13) 134.0423 -DE/DX = 0.0 ! ! D89 D(8,9,11,5) 3.1931 -DE/DX = 0.0 ! ! D90 D(8,9,11,12) -99.9266 -DE/DX = 0.0 ! ! D91 D(8,9,11,13) 113.6604 -DE/DX = 0.0 ! ! D92 D(10,9,11,5) -92.3904 -DE/DX = 0.0 ! ! D93 D(10,9,11,12) 164.49 -DE/DX = 0.0 ! ! D94 D(10,9,11,13) 18.0769 -DE/DX = 0.0 ! ! D95 D(14,9,11,5) 67.2957 -DE/DX = 0.0 ! ! D96 D(14,9,11,12) -35.8239 -DE/DX = 0.0 ! ! D97 D(14,9,11,13) 177.763 -DE/DX = 0.0 ! ! D98 D(3,9,14,7) -23.5931 -DE/DX = 0.0 ! ! D99 D(3,9,14,15) -134.044 -DE/DX = 0.0 ! ! D100 D(3,9,14,16) 79.554 -DE/DX = 0.0 ! ! D101 D(4,9,14,7) -3.2165 -DE/DX = 0.0 ! ! D102 D(4,9,14,15) -113.6674 -DE/DX = 0.0 ! ! D103 D(4,9,14,16) 99.9306 -DE/DX = 0.0 ! ! D104 D(10,9,14,7) 92.3715 -DE/DX = 0.0 ! ! D105 D(10,9,14,15) -18.0794 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) -164.4814 -DE/DX = 0.0 ! ! D107 D(11,9,14,7) -67.3143 -DE/DX = 0.0 ! ! D108 D(11,9,14,15) -177.7652 -DE/DX = 0.0 ! ! D109 D(11,9,14,16) 35.8328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240490 -1.988598 3.349001 2 1 0 0.258275 -0.914082 3.399474 3 6 0 1.423912 -2.651101 3.048136 4 1 0 1.490302 -3.706384 3.237842 5 1 0 2.357839 -2.129323 3.163287 6 6 0 -0.985225 -2.616822 3.167374 7 1 0 -1.888070 -2.069093 3.373679 8 1 0 -1.062226 -3.670036 3.364301 9 6 0 0.096450 -3.416664 0.853251 10 1 0 0.078577 -4.491170 0.802645 11 6 0 1.322184 -2.788521 1.034825 12 1 0 1.399529 -1.735257 0.838153 13 1 0 2.224907 -3.336478 0.828499 14 6 0 -1.086927 -2.754017 1.154303 15 1 0 -2.020987 -3.275507 1.039087 16 1 0 -1.153019 -1.698749 0.964523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389215 2.121175 0.000000 4 H 2.127245 3.056299 1.074252 0.000000 5 H 2.130131 2.437368 1.075979 1.801471 0.000000 6 C 1.389255 2.121199 2.412329 2.705613 3.378423 7 H 2.130224 2.437521 3.378451 3.756670 4.251544 8 H 2.127096 3.056181 2.705378 2.555917 3.756467 9 C 2.879042 3.573843 2.676894 2.777235 3.479567 10 H 3.573935 4.423955 3.199690 2.922165 4.043017 11 C 2.676817 3.199529 2.020558 2.392492 2.457127 12 H 2.777033 2.921841 2.392361 3.106781 2.545563 13 H 3.479601 4.042964 2.457259 2.545861 2.631754 14 C 2.676677 3.199332 3.146667 3.448224 4.036418 15 H 3.479384 4.042621 4.036520 4.165253 5.000007 16 H 2.776979 2.921718 3.448042 4.023148 4.164862 6 7 8 9 10 6 C 0.000000 7 H 1.075963 0.000000 8 H 1.074230 1.801423 0.000000 9 C 2.676739 3.479486 2.777066 0.000000 10 H 3.199500 4.042817 2.921947 1.075846 0.000000 11 C 3.146645 4.036525 3.448033 1.389228 2.121198 12 H 3.448112 4.165170 4.023062 2.127292 3.056343 13 H 4.036482 5.000078 4.164948 2.130110 2.437358 14 C 2.020302 2.456945 2.392445 1.389286 2.121265 15 H 2.456883 2.631239 2.545878 2.130258 2.437603 16 H 2.392397 2.545876 3.106951 2.127155 3.056248 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 H 1.075982 1.801458 0.000000 14 C 2.412319 2.705603 3.378410 0.000000 15 H 3.378455 3.756683 4.251550 1.075961 0.000000 16 H 2.705397 2.555935 3.756467 1.074232 1.801414 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 -1.412460 -0.000034 0.277670 2 1 0 -1.804160 0.000006 1.279678 3 6 0 -0.977098 -1.206202 -0.256685 4 1 0 -0.823141 -1.278156 -1.317410 5 1 0 -1.300642 -2.125765 0.198785 6 6 0 -0.977029 1.206127 -0.256750 7 1 0 -1.300695 2.125779 0.198419 8 1 0 -0.823195 1.277761 -1.317491 9 6 0 1.412513 0.000066 -0.277681 10 1 0 1.804341 0.000108 -1.279637 11 6 0 0.977157 -1.206117 0.256679 12 1 0 0.823048 -1.278082 1.317386 13 1 0 1.300922 -2.125652 -0.198699 14 6 0 0.976925 1.206201 0.256751 15 1 0 1.300446 2.125898 -0.198425 16 1 0 0.823027 1.277853 1.317485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908026 4.0337279 2.4716714 ********************************************************************** 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 -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03226 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63084 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50791 -0.50757 -0.50300 Alpha occ. eigenvalues -- -0.47898 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34110 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88001 0.88841 0.89364 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98263 1.06965 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09168 1.12128 1.14696 1.20028 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40628 1.41957 1.43381 Alpha virt. eigenvalues -- 1.45975 1.48853 1.61264 1.62737 1.67680 Alpha virt. eigenvalues -- 1.77716 1.95842 2.00059 2.28242 2.30811 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303768 0.407687 0.438537 -0.049740 -0.044484 0.438364 2 H 0.407687 0.468762 -0.042385 0.002275 -0.002380 -0.042387 3 C 0.438537 -0.042385 5.373101 0.397082 0.387646 -0.112855 4 H -0.049740 0.002275 0.397082 0.474403 -0.024080 0.000554 5 H -0.044484 -0.002380 0.387646 -0.024080 0.471754 0.003386 6 C 0.438364 -0.042387 -0.112855 0.000554 0.003386 5.373155 7 H -0.044462 -0.002378 0.003385 -0.000042 -0.000062 0.387645 8 H -0.049764 0.002276 0.000554 0.001857 -0.000042 0.397077 9 C -0.052658 0.000010 -0.055789 -0.006384 0.001083 -0.055818 10 H 0.000010 0.000004 0.000216 0.000397 -0.000016 0.000217 11 C -0.055799 0.000217 0.093239 -0.020986 -0.010547 -0.018454 12 H -0.006388 0.000397 -0.020998 0.000958 -0.000563 0.000460 13 H 0.001083 -0.000016 -0.010542 -0.000563 -0.000292 0.000187 14 C -0.055828 0.000216 -0.018455 0.000460 0.000187 0.093439 15 H 0.001084 -0.000016 0.000187 -0.000011 0.000000 -0.010565 16 H -0.006386 0.000398 0.000460 -0.000005 -0.000011 -0.020999 7 8 9 10 11 12 1 C -0.044462 -0.049764 -0.052658 0.000010 -0.055799 -0.006388 2 H -0.002378 0.002276 0.000010 0.000004 0.000217 0.000397 3 C 0.003385 0.000554 -0.055789 0.000216 0.093239 -0.020998 4 H -0.000042 0.001857 -0.006384 0.000397 -0.020986 0.000958 5 H -0.000062 -0.000042 0.001083 -0.000016 -0.010547 -0.000563 6 C 0.387645 0.397077 -0.055818 0.000217 -0.018454 0.000460 7 H 0.471734 -0.024078 0.001083 -0.000016 0.000187 -0.000011 8 H -0.024078 0.474441 -0.006383 0.000397 0.000460 -0.000005 9 C 0.001083 -0.006383 5.303741 0.407688 0.438532 -0.049732 10 H -0.000016 0.000397 0.407688 0.468742 -0.042382 0.002275 11 C 0.000187 0.000460 0.438532 -0.042382 5.373097 0.397083 12 H -0.000011 -0.000005 -0.049732 0.002275 0.397083 0.474411 13 H 0.000000 -0.000011 -0.044486 -0.002380 0.387646 -0.024082 14 C -0.010565 -0.020995 0.438377 -0.042376 -0.112861 0.000555 15 H -0.000292 -0.000562 -0.044458 -0.002378 0.003385 -0.000042 16 H -0.000562 0.000958 -0.049756 0.002275 0.000554 0.001856 13 14 15 16 1 C 0.001083 -0.055828 0.001084 -0.006386 2 H -0.000016 0.000216 -0.000016 0.000398 3 C -0.010542 -0.018455 0.000187 0.000460 4 H -0.000563 0.000460 -0.000011 -0.000005 5 H -0.000292 0.000187 0.000000 -0.000011 6 C 0.000187 0.093439 -0.010565 -0.020999 7 H 0.000000 -0.010565 -0.000292 -0.000562 8 H -0.000011 -0.020995 -0.000562 0.000958 9 C -0.044486 0.438377 -0.044458 -0.049756 10 H -0.002380 -0.042376 -0.002378 0.002275 11 C 0.387646 -0.112861 0.003385 0.000554 12 H -0.024082 0.000555 -0.000042 0.001856 13 H 0.471763 0.003386 -0.000062 -0.000042 14 C 0.003386 5.373143 0.387639 0.397078 15 H -0.000062 0.387639 0.471738 -0.024080 16 H -0.000042 0.397078 -0.024080 0.474437 Mulliken atomic charges: 1 1 C -0.225024 2 H 0.207319 3 C -0.433384 4 H 0.223822 5 H 0.218421 6 C -0.433407 7 H 0.218434 8 H 0.223819 9 C -0.225050 10 H 0.207327 11 C -0.433371 12 H 0.223825 13 H 0.218411 14 C -0.433400 15 H 0.218434 16 H 0.223823 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017705 3 C 0.008858 6 C 0.008846 9 C -0.017723 11 C 0.008866 14 C 0.008857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6412 ZZ= -36.8767 XY= -0.0006 XZ= -2.0234 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3229 ZZ= 2.0875 XY= -0.0006 XZ= -2.0234 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0016 ZZZ= -0.0001 XYY= -0.0003 XXY= 0.0009 XXZ= -0.0014 XZZ= -0.0004 YZZ= -0.0015 YYZ= 0.0005 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6474 YYYY= -308.2042 ZZZZ= -86.4963 XXXY= -0.0050 XXXZ= -13.2292 YYYX= -0.0021 YYYZ= -0.0013 ZZZX= -2.6493 ZZZY= 0.0002 XXYY= -111.4812 XXZZ= -73.4602 YYZZ= -68.8249 XXYZ= 0.0003 YYXZ= -4.0232 ZZXY= 0.0003 N-N= 2.317613337015D+02 E-N=-1.001863752156D+03 KE= 2.312270951342D+02 1|1|UNPC-CHWS-123|FTS|RHF|3-21G|C6H10|YY2809|03-Nov-2011|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||transition_c2h_opt||0 ,1|C,0.2404897293,-1.9885983555,3.3490009432|H,0.2582746292,-0.9140818 513,3.3994739469|C,1.4239119503,-2.6511009221,3.0481363308|H,1.4903020 134,-3.7063836099,3.2378421496|H,2.3578385246,-2.129323127,3.163286765 8|C,-0.9852247704,-2.6168218684,3.1673737165|H,-1.8880696967,-2.069093 3388,3.3736787067|H,-1.062225923,-3.6700361732,3.3643005583|C,0.096450 3547,-3.4166638043,0.8532512958|H,0.0785767656,-4.491170305,0.80264452 88|C,1.322183588,-2.7885213962,1.034825348|H,1.3995289189,-1.735256913 2,0.8381531739|H,2.2249070728,-3.3364782899,0.8284992575|C,-1.08692747 41,-2.7540170184,1.1543028819|H,-2.0209866424,-3.2755067188,1.03908660 06|H,-1.1530192301,-1.6987489779,0.9645234358||Version=IA32W-G09RevB.0 1|State=1-A|HF=-231.6193224|RMSD=4.295e-009|RMSF=2.263e-005|Dipole=-0. 0000294,0.0000154,0.0000229|Quadrupole=2.4529577,1.8942127,-4.3471704, -0.0324198,-0.3449932,-0.4879113|PG=C01 [X(C6H10)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 14:51:15 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; ------------------ transition_c2h_opt ------------------ Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\transition_c2h.chk Charge = 0 Multiplicity = 1 C,0,0.2404897293,-1.9885983555,3.3490009432 H,0,0.2582746292,-0.9140818513,3.3994739469 C,0,1.4239119503,-2.6511009221,3.0481363308 H,0,1.4903020134,-3.7063836099,3.2378421496 H,0,2.3578385246,-2.129323127,3.1632867658 C,0,-0.9852247704,-2.6168218684,3.1673737165 H,0,-1.8880696967,-2.0690933388,3.3736787067 H,0,-1.062225923,-3.6700361732,3.3643005583 C,0,0.0964503547,-3.4166638043,0.8532512958 H,0,0.0785767656,-4.491170305,0.8026445288 C,0,1.322183588,-2.7885213962,1.034825348 H,0,1.3995289189,-1.7352569132,0.8381531739 H,0,2.2249070728,-3.3364782899,0.8284992575 C,0,-1.0869274741,-2.7540170184,1.1543028819 H,0,-2.0209866424,-3.2755067188,1.0390866006 H,0,-1.1530192301,-1.6987489779,0.9645234358 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.879 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.777 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6767 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.777 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6769 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.0206 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.3924 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.4573 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.7772 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.3925 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.4571 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.6767 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0203 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.4569 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.3924 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.4569 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.7771 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.3924 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1888 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1876 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.473 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 109.411 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 86.8129 calculate D2E/DX2 analytically ! ! A6 A(2,1,14) 109.4066 calculate D2E/DX2 analytically ! ! A7 A(2,1,16) 86.8088 calculate D2E/DX2 analytically ! ! A8 A(3,1,6) 120.5054 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 96.2295 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 106.935 calculate D2E/DX2 analytically ! ! A11 A(6,1,11) 96.2213 calculate D2E/DX2 analytically ! ! A12 A(6,1,12) 106.9347 calculate D2E/DX2 analytically ! ! A13 A(9,1,12) 44.1396 calculate D2E/DX2 analytically ! ! A14 A(9,1,16) 44.137 calculate D2E/DX2 analytically ! ! A15 A(11,1,14) 53.5652 calculate D2E/DX2 analytically ! ! A16 A(11,1,16) 59.4452 calculate D2E/DX2 analytically ! ! A17 A(12,1,14) 59.4511 calculate D2E/DX2 analytically ! ! A18 A(12,1,16) 54.7995 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 118.873 calculate D2E/DX2 analytically ! ! A20 A(1,3,5) 119.01 calculate D2E/DX2 analytically ! ! A21 A(1,3,13) 127.3243 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 113.8178 calculate D2E/DX2 analytically ! ! A23 A(4,3,12) 122.6715 calculate D2E/DX2 analytically ! ! A24 A(4,3,13) 82.2632 calculate D2E/DX2 analytically ! ! A25 A(5,3,9) 131.061 calculate D2E/DX2 analytically ! ! A26 A(5,3,12) 85.5301 calculate D2E/DX2 analytically ! ! A27 A(5,3,13) 87.0762 calculate D2E/DX2 analytically ! ! A28 A(9,3,12) 49.2316 calculate D2E/DX2 analytically ! ! A29 A(9,3,13) 48.794 calculate D2E/DX2 analytically ! ! A30 A(12,3,13) 43.5862 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 119.0165 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 118.8574 calculate D2E/DX2 analytically ! ! A33 A(1,6,15) 127.3321 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8161 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 131.0685 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 87.0667 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 85.5463 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 82.2836 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 122.6841 calculate D2E/DX2 analytically ! ! A40 A(9,6,15) 48.8026 calculate D2E/DX2 analytically ! ! A41 A(9,6,16) 49.23 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.5886 calculate D2E/DX2 analytically ! ! A43 A(1,9,4) 44.1371 calculate D2E/DX2 analytically ! ! A44 A(1,9,8) 44.1351 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 122.4804 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 53.5639 calculate D2E/DX2 analytically ! ! A47 A(3,9,8) 59.4427 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 109.417 calculate D2E/DX2 analytically ! ! A49 A(3,9,14) 96.2181 calculate D2E/DX2 analytically ! ! A50 A(4,9,6) 59.4481 calculate D2E/DX2 analytically ! ! A51 A(4,9,8) 54.796 calculate D2E/DX2 analytically ! ! A52 A(4,9,10) 86.8206 calculate D2E/DX2 analytically ! ! A53 A(4,9,14) 106.9297 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 109.4141 calculate D2E/DX2 analytically ! ! A55 A(6,9,11) 96.2254 calculate D2E/DX2 analytically ! ! A56 A(8,9,10) 86.8172 calculate D2E/DX2 analytically ! ! A57 A(8,9,11) 106.9298 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 118.1899 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 118.1913 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 120.5013 calculate D2E/DX2 analytically ! ! A61 A(1,11,4) 49.2305 calculate D2E/DX2 analytically ! ! A62 A(1,11,5) 48.7966 calculate D2E/DX2 analytically ! ! A63 A(1,11,13) 131.0708 calculate D2E/DX2 analytically ! ! A64 A(4,11,5) 43.5867 calculate D2E/DX2 analytically ! ! A65 A(4,11,12) 122.6608 calculate D2E/DX2 analytically ! ! A66 A(4,11,13) 85.5402 calculate D2E/DX2 analytically ! ! A67 A(5,11,9) 127.3303 calculate D2E/DX2 analytically ! ! A68 A(5,11,12) 82.2532 calculate D2E/DX2 analytically ! ! A69 A(5,11,13) 87.083 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 118.8759 calculate D2E/DX2 analytically ! ! A71 A(9,11,13) 119.0068 calculate D2E/DX2 analytically ! ! A72 A(12,11,13) 113.8159 calculate D2E/DX2 analytically ! ! A73 A(1,14,7) 48.802 calculate D2E/DX2 analytically ! ! A74 A(1,14,8) 49.2289 calculate D2E/DX2 analytically ! ! A75 A(1,14,15) 131.0648 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.5878 calculate D2E/DX2 analytically ! ! A77 A(7,14,9) 127.3334 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 87.0636 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 82.2803 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 85.5441 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 122.6801 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 119.0172 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 118.8601 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8152 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.4894 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 18.0714 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -92.3835 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -35.8277 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 177.7544 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,13) 67.2994 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) -79.552 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,5) 134.03 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,13) 23.5751 calculate D2E/DX2 analytically ! ! D10 D(16,1,3,4) -99.9345 calculate D2E/DX2 analytically ! ! D11 D(16,1,3,5) 113.6476 calculate D2E/DX2 analytically ! ! D12 D(16,1,3,13) 3.1927 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) -18.089 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) -164.4866 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,15) 92.3649 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -177.7721 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 35.8303 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,15) -67.3182 calculate D2E/DX2 analytically ! ! D19 D(11,1,6,7) -134.0471 calculate D2E/DX2 analytically ! ! D20 D(11,1,6,8) 79.5553 calculate D2E/DX2 analytically ! ! D21 D(11,1,6,15) -23.5932 calculate D2E/DX2 analytically ! ! D22 D(12,1,6,7) -113.6694 calculate D2E/DX2 analytically ! ! D23 D(12,1,6,8) 99.933 calculate D2E/DX2 analytically ! ! D24 D(12,1,6,15) -3.2155 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,4) 138.6365 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,8) -138.6393 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) -179.9948 calculate D2E/DX2 analytically ! ! D28 D(12,1,9,4) 97.2653 calculate D2E/DX2 analytically ! ! D29 D(12,1,9,8) 179.9896 calculate D2E/DX2 analytically ! ! D30 D(12,1,9,10) 138.634 calculate D2E/DX2 analytically ! ! D31 D(16,1,9,4) 179.9915 calculate D2E/DX2 analytically ! ! D32 D(16,1,9,8) -97.2842 calculate D2E/DX2 analytically ! ! D33 D(16,1,9,10) -138.6398 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,4) 141.0921 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,5) 82.1736 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,13) 113.6656 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) -96.0739 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) -154.9924 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,13) -123.5003 calculate D2E/DX2 analytically ! ! D40 D(14,1,11,4) -118.6683 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,5) -177.5868 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,13) -146.0947 calculate D2E/DX2 analytically ! ! D43 D(16,1,11,4) -144.9627 calculate D2E/DX2 analytically ! ! D44 D(16,1,11,5) 156.1188 calculate D2E/DX2 analytically ! ! D45 D(16,1,11,13) -172.3892 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,7) -82.1801 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,8) -141.0983 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,15) -113.6418 calculate D2E/DX2 analytically ! ! D49 D(3,1,14,7) 154.9822 calculate D2E/DX2 analytically ! ! D50 D(3,1,14,8) 96.064 calculate D2E/DX2 analytically ! ! D51 D(3,1,14,15) 123.5204 calculate D2E/DX2 analytically ! ! D52 D(11,1,14,7) 177.5716 calculate D2E/DX2 analytically ! ! D53 D(11,1,14,8) 118.6535 calculate D2E/DX2 analytically ! ! D54 D(11,1,14,15) 146.1099 calculate D2E/DX2 analytically ! ! D55 D(12,1,14,7) -156.1369 calculate D2E/DX2 analytically ! ! D56 D(12,1,14,8) 144.945 calculate D2E/DX2 analytically ! ! D57 D(12,1,14,15) 172.4014 calculate D2E/DX2 analytically ! ! D58 D(5,3,9,6) -146.0922 calculate D2E/DX2 analytically ! ! D59 D(5,3,9,8) -172.3866 calculate D2E/DX2 analytically ! ! D60 D(5,3,9,10) 113.6631 calculate D2E/DX2 analytically ! ! D61 D(5,3,9,14) -123.4982 calculate D2E/DX2 analytically ! ! D62 D(12,3,9,6) -118.6653 calculate D2E/DX2 analytically ! ! D63 D(12,3,9,8) -144.9597 calculate D2E/DX2 analytically ! ! D64 D(12,3,9,10) 141.09 calculate D2E/DX2 analytically ! ! D65 D(12,3,9,14) -96.0712 calculate D2E/DX2 analytically ! ! D66 D(13,3,9,6) -177.5836 calculate D2E/DX2 analytically ! ! D67 D(13,3,9,8) 156.1219 calculate D2E/DX2 analytically ! ! D68 D(13,3,9,10) 82.1717 calculate D2E/DX2 analytically ! ! D69 D(13,3,9,14) -154.9896 calculate D2E/DX2 analytically ! ! D70 D(11,3,12,1) 116.2652 calculate D2E/DX2 analytically ! ! D71 D(3,4,9,11) 51.7328 calculate D2E/DX2 analytically ! ! D72 D(7,6,9,3) 146.1089 calculate D2E/DX2 analytically ! ! D73 D(7,6,9,4) 172.3997 calculate D2E/DX2 analytically ! ! D74 D(7,6,9,10) -113.6407 calculate D2E/DX2 analytically ! ! D75 D(7,6,9,11) 123.5195 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,3) 177.5717 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,4) -156.1375 calculate D2E/DX2 analytically ! ! D78 D(15,6,9,10) -82.1779 calculate D2E/DX2 analytically ! ! D79 D(15,6,9,11) 154.9824 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,3) 118.6532 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,4) 144.944 calculate D2E/DX2 analytically ! ! D82 D(16,6,9,10) -141.0964 calculate D2E/DX2 analytically ! ! D83 D(16,6,9,11) 96.0639 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,1) -116.2859 calculate D2E/DX2 analytically ! ! D85 D(6,8,9,14) -51.7101 calculate D2E/DX2 analytically ! ! D86 D(6,9,11,5) 23.5749 calculate D2E/DX2 analytically ! ! D87 D(6,9,11,12) -79.5447 calculate D2E/DX2 analytically ! ! D88 D(6,9,11,13) 134.0423 calculate D2E/DX2 analytically ! ! D89 D(8,9,11,5) 3.1931 calculate D2E/DX2 analytically ! ! D90 D(8,9,11,12) -99.9266 calculate D2E/DX2 analytically ! ! D91 D(8,9,11,13) 113.6604 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,5) -92.3904 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) 164.49 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,13) 18.0769 calculate D2E/DX2 analytically ! ! D95 D(14,9,11,5) 67.2957 calculate D2E/DX2 analytically ! ! D96 D(14,9,11,12) -35.8239 calculate D2E/DX2 analytically ! ! D97 D(14,9,11,13) 177.763 calculate D2E/DX2 analytically ! ! D98 D(3,9,14,7) -23.5931 calculate D2E/DX2 analytically ! ! D99 D(3,9,14,15) -134.044 calculate D2E/DX2 analytically ! ! D100 D(3,9,14,16) 79.554 calculate D2E/DX2 analytically ! ! D101 D(4,9,14,7) -3.2165 calculate D2E/DX2 analytically ! ! D102 D(4,9,14,15) -113.6674 calculate D2E/DX2 analytically ! ! D103 D(4,9,14,16) 99.9306 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,7) 92.3715 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,15) -18.0794 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,16) -164.4814 calculate D2E/DX2 analytically ! ! D107 D(11,9,14,7) -67.3143 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,15) -177.7652 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,16) 35.8328 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240490 -1.988598 3.349001 2 1 0 0.258275 -0.914082 3.399474 3 6 0 1.423912 -2.651101 3.048136 4 1 0 1.490302 -3.706384 3.237842 5 1 0 2.357839 -2.129323 3.163287 6 6 0 -0.985225 -2.616822 3.167374 7 1 0 -1.888070 -2.069093 3.373679 8 1 0 -1.062226 -3.670036 3.364301 9 6 0 0.096450 -3.416664 0.853251 10 1 0 0.078577 -4.491170 0.802645 11 6 0 1.322184 -2.788521 1.034825 12 1 0 1.399529 -1.735257 0.838153 13 1 0 2.224907 -3.336478 0.828499 14 6 0 -1.086927 -2.754017 1.154303 15 1 0 -2.020987 -3.275507 1.039087 16 1 0 -1.153019 -1.698749 0.964523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389215 2.121175 0.000000 4 H 2.127245 3.056299 1.074252 0.000000 5 H 2.130131 2.437368 1.075979 1.801471 0.000000 6 C 1.389255 2.121199 2.412329 2.705613 3.378423 7 H 2.130224 2.437521 3.378451 3.756670 4.251544 8 H 2.127096 3.056181 2.705378 2.555917 3.756467 9 C 2.879042 3.573843 2.676894 2.777235 3.479567 10 H 3.573935 4.423955 3.199690 2.922165 4.043017 11 C 2.676817 3.199529 2.020558 2.392492 2.457127 12 H 2.777033 2.921841 2.392361 3.106781 2.545563 13 H 3.479601 4.042964 2.457259 2.545861 2.631754 14 C 2.676677 3.199332 3.146667 3.448224 4.036418 15 H 3.479384 4.042621 4.036520 4.165253 5.000007 16 H 2.776979 2.921718 3.448042 4.023148 4.164862 6 7 8 9 10 6 C 0.000000 7 H 1.075963 0.000000 8 H 1.074230 1.801423 0.000000 9 C 2.676739 3.479486 2.777066 0.000000 10 H 3.199500 4.042817 2.921947 1.075846 0.000000 11 C 3.146645 4.036525 3.448033 1.389228 2.121198 12 H 3.448112 4.165170 4.023062 2.127292 3.056343 13 H 4.036482 5.000078 4.164948 2.130110 2.437358 14 C 2.020302 2.456945 2.392445 1.389286 2.121265 15 H 2.456883 2.631239 2.545878 2.130258 2.437603 16 H 2.392397 2.545876 3.106951 2.127155 3.056248 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 H 1.075982 1.801458 0.000000 14 C 2.412319 2.705603 3.378410 0.000000 15 H 3.378455 3.756683 4.251550 1.075961 0.000000 16 H 2.705397 2.555935 3.756467 1.074232 1.801414 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 -1.412460 -0.000034 0.277670 2 1 0 -1.804160 0.000006 1.279678 3 6 0 -0.977098 -1.206202 -0.256685 4 1 0 -0.823141 -1.278156 -1.317410 5 1 0 -1.300642 -2.125765 0.198785 6 6 0 -0.977029 1.206127 -0.256750 7 1 0 -1.300695 2.125779 0.198419 8 1 0 -0.823195 1.277761 -1.317491 9 6 0 1.412513 0.000066 -0.277681 10 1 0 1.804341 0.000108 -1.279637 11 6 0 0.977157 -1.206117 0.256679 12 1 0 0.823048 -1.278082 1.317386 13 1 0 1.300922 -2.125652 -0.198699 14 6 0 0.976925 1.206201 0.256751 15 1 0 1.300446 2.125898 -0.198425 16 1 0 0.823027 1.277853 1.317485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908026 4.0337279 2.4716714 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 231.7613337015 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: \\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\transition_c2h.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) = -231.619322440 A.U. after 1 cycles Convg = 0.1061D-08 -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 3.36D+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= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.71D-08 6.69D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.04D-10 6.90D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.05D-10 3.01D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.54D-12 5.33D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.87D-14 8.07D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 6.98D-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= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03226 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63084 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50791 -0.50757 -0.50300 Alpha occ. eigenvalues -- -0.47898 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34110 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88001 0.88841 0.89364 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98263 1.06965 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09168 1.12128 1.14696 1.20028 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40628 1.41957 1.43381 Alpha virt. eigenvalues -- 1.45975 1.48853 1.61264 1.62737 1.67680 Alpha virt. eigenvalues -- 1.77716 1.95842 2.00059 2.28242 2.30811 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303769 0.407687 0.438537 -0.049740 -0.044484 0.438364 2 H 0.407687 0.468762 -0.042385 0.002275 -0.002380 -0.042387 3 C 0.438537 -0.042385 5.373101 0.397082 0.387646 -0.112855 4 H -0.049740 0.002275 0.397082 0.474403 -0.024080 0.000554 5 H -0.044484 -0.002380 0.387646 -0.024080 0.471754 0.003386 6 C 0.438364 -0.042387 -0.112855 0.000554 0.003386 5.373155 7 H -0.044462 -0.002378 0.003385 -0.000042 -0.000062 0.387645 8 H -0.049764 0.002276 0.000554 0.001857 -0.000042 0.397077 9 C -0.052658 0.000010 -0.055789 -0.006384 0.001083 -0.055818 10 H 0.000010 0.000004 0.000216 0.000397 -0.000016 0.000217 11 C -0.055799 0.000217 0.093239 -0.020986 -0.010547 -0.018454 12 H -0.006388 0.000397 -0.020998 0.000958 -0.000563 0.000460 13 H 0.001083 -0.000016 -0.010542 -0.000563 -0.000292 0.000187 14 C -0.055828 0.000216 -0.018455 0.000460 0.000187 0.093439 15 H 0.001084 -0.000016 0.000187 -0.000011 0.000000 -0.010565 16 H -0.006386 0.000398 0.000460 -0.000005 -0.000011 -0.020999 7 8 9 10 11 12 1 C -0.044462 -0.049764 -0.052658 0.000010 -0.055799 -0.006388 2 H -0.002378 0.002276 0.000010 0.000004 0.000217 0.000397 3 C 0.003385 0.000554 -0.055789 0.000216 0.093239 -0.020998 4 H -0.000042 0.001857 -0.006384 0.000397 -0.020986 0.000958 5 H -0.000062 -0.000042 0.001083 -0.000016 -0.010547 -0.000563 6 C 0.387645 0.397077 -0.055818 0.000217 -0.018454 0.000460 7 H 0.471734 -0.024078 0.001083 -0.000016 0.000187 -0.000011 8 H -0.024078 0.474441 -0.006383 0.000397 0.000460 -0.000005 9 C 0.001083 -0.006383 5.303741 0.407688 0.438532 -0.049732 10 H -0.000016 0.000397 0.407688 0.468742 -0.042382 0.002275 11 C 0.000187 0.000460 0.438532 -0.042382 5.373097 0.397083 12 H -0.000011 -0.000005 -0.049732 0.002275 0.397083 0.474411 13 H 0.000000 -0.000011 -0.044486 -0.002380 0.387646 -0.024082 14 C -0.010565 -0.020995 0.438377 -0.042376 -0.112861 0.000555 15 H -0.000292 -0.000562 -0.044458 -0.002378 0.003385 -0.000042 16 H -0.000562 0.000958 -0.049756 0.002275 0.000554 0.001856 13 14 15 16 1 C 0.001083 -0.055828 0.001084 -0.006386 2 H -0.000016 0.000216 -0.000016 0.000398 3 C -0.010542 -0.018455 0.000187 0.000460 4 H -0.000563 0.000460 -0.000011 -0.000005 5 H -0.000292 0.000187 0.000000 -0.000011 6 C 0.000187 0.093439 -0.010565 -0.020999 7 H 0.000000 -0.010565 -0.000292 -0.000562 8 H -0.000011 -0.020995 -0.000562 0.000958 9 C -0.044486 0.438377 -0.044458 -0.049756 10 H -0.002380 -0.042376 -0.002378 0.002275 11 C 0.387646 -0.112861 0.003385 0.000554 12 H -0.024082 0.000555 -0.000042 0.001856 13 H 0.471763 0.003386 -0.000062 -0.000042 14 C 0.003386 5.373143 0.387639 0.397078 15 H -0.000062 0.387639 0.471738 -0.024080 16 H -0.000042 0.397078 -0.024080 0.474437 Mulliken atomic charges: 1 1 C -0.225024 2 H 0.207319 3 C -0.433384 4 H 0.223822 5 H 0.218421 6 C -0.433407 7 H 0.218434 8 H 0.223819 9 C -0.225050 10 H 0.207327 11 C -0.433371 12 H 0.223825 13 H 0.218411 14 C -0.433400 15 H 0.218434 16 H 0.223823 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017705 3 C 0.008858 6 C 0.008846 9 C -0.017722 11 C 0.008866 14 C 0.008857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212501 2 H 0.027433 3 C 0.084204 4 H -0.009720 5 H 0.018041 6 C 0.084255 7 H 0.018024 8 H -0.009754 9 C -0.212517 10 H 0.027446 11 C 0.084266 12 H -0.009727 13 H 0.018028 14 C 0.084249 15 H 0.018024 16 H -0.009751 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185069 2 H 0.000000 3 C 0.092525 4 H 0.000000 5 H 0.000000 6 C 0.092526 7 H 0.000000 8 H 0.000000 9 C -0.185071 10 H 0.000000 11 C 0.092567 12 H 0.000000 13 H 0.000000 14 C 0.092522 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6412 ZZ= -36.8767 XY= -0.0006 XZ= -2.0234 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3229 ZZ= 2.0875 XY= -0.0006 XZ= -2.0234 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0016 ZZZ= -0.0001 XYY= -0.0003 XXY= 0.0009 XXZ= -0.0014 XZZ= -0.0004 YZZ= -0.0015 YYZ= 0.0005 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6474 YYYY= -308.2042 ZZZZ= -86.4963 XXXY= -0.0050 XXXZ= -13.2292 YYYX= -0.0021 YYYZ= -0.0013 ZZZX= -2.6493 ZZZY= 0.0002 XXYY= -111.4812 XXZZ= -73.4602 YYZZ= -68.8249 XXYZ= 0.0003 YYXZ= -4.0232 ZZXY= 0.0003 N-N= 2.317613337015D+02 E-N=-1.001863752209D+03 KE= 2.312270951556D+02 Exact polarizability: 64.160 -0.001 70.937 -5.801 0.000 49.765 Approx polarizability: 63.866 0.000 69.188 -7.396 0.000 45.878 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 --- -817.8439 -5.5787 -3.0947 0.0004 0.0007 0.0011 Low frequencies --- 1.2018 209.4606 396.0031 ****** 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 -- -817.8439 209.4606 396.0031 Red. masses -- 9.8872 2.2188 6.7672 Frc consts -- 3.8964 0.0574 0.6253 IR Inten -- 5.8576 1.5757 0.0000 Raman Activ -- 0.0001 0.0000 16.9128 Depolar (P) -- 0.2747 0.6473 0.3843 Depolar (U) -- 0.4310 0.7859 0.5552 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 0.03 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 5 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 13 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.2053 421.9551 497.0168 Red. masses -- 4.3759 1.9980 1.8037 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3583 0.0000 Raman Activ -- 17.2157 0.0000 3.8801 Depolar (P) -- 0.7500 0.6032 0.5420 Depolar (U) -- 0.8571 0.7525 0.7030 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 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 5 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 13 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9762 574.7106 876.1785 Red. masses -- 1.5774 2.6366 1.6027 Frc consts -- 0.2591 0.5131 0.7249 IR Inten -- 1.2934 0.0000 171.6011 Raman Activ -- 0.0000 36.2203 0.0128 Depolar (P) -- 0.7308 0.7495 0.7217 Depolar (U) -- 0.8445 0.8568 0.8383 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 0.14 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.31 0.00 -0.17 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 5 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.35 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 13 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.03 0.03 10 11 12 A A A Frequencies -- 876.6391 905.2416 909.5602 Red. masses -- 1.3916 1.1815 1.1448 Frc consts -- 0.6301 0.5704 0.5580 IR Inten -- 0.2248 30.2087 0.0003 Raman Activ -- 9.7378 0.0000 0.7400 Depolar (P) -- 0.7222 0.6065 0.7500 Depolar (U) -- 0.8387 0.7550 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 0.43 0.00 0.17 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 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 5 1 0.32 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.32 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.26 8 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.40 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.03 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 12 1 0.13 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 13 1 -0.29 0.02 -0.15 0.42 0.02 0.17 -0.21 0.11 -0.25 14 6 -0.01 -0.03 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 15 1 -0.29 -0.02 -0.15 -0.42 0.02 -0.17 0.21 0.11 0.25 16 1 0.13 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.0921 1087.1804 1097.0991 Red. masses -- 1.2973 1.9465 1.2731 Frc consts -- 0.7938 1.3555 0.9029 IR Inten -- 3.4824 0.0001 38.4265 Raman Activ -- 0.0000 36.4165 0.0001 Depolar (P) -- 0.1431 0.1282 0.0886 Depolar (U) -- 0.2503 0.2272 0.1628 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 -0.18 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 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 5 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 7 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 8 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 13 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4076 1135.3410 1137.2899 Red. masses -- 1.0524 1.7026 1.0261 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0000 4.2949 2.7734 Raman Activ -- 3.5610 0.0000 0.0000 Depolar (P) -- 0.7500 0.7396 0.6509 Depolar (U) -- 0.8571 0.8503 0.7886 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 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 5 1 -0.26 0.16 0.10 0.32 -0.27 -0.10 0.24 -0.12 -0.06 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 7 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 12 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 13 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9199 1221.9685 1247.3443 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0052 1.0303 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9847 12.6292 7.7098 Depolar (P) -- 0.6649 0.0863 0.7500 Depolar (U) -- 0.7987 0.1589 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 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 5 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 8 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 13 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 16 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.1487 1367.9131 1391.6031 Red. masses -- 1.3423 1.4595 1.8722 Frc consts -- 1.2699 1.6090 2.1361 IR Inten -- 6.1864 2.9410 0.0000 Raman Activ -- 0.0000 0.0000 23.8871 Depolar (P) -- 0.6997 0.5214 0.2108 Depolar (U) -- 0.8233 0.6854 0.3482 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 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9450 1414.4666 1575.2351 Red. masses -- 1.3653 1.9623 1.4005 Frc consts -- 1.6037 2.3131 2.0475 IR Inten -- 0.0000 1.1726 4.9123 Raman Activ -- 26.1047 0.0000 0.0000 Depolar (P) -- 0.7500 0.3784 0.3617 Depolar (U) -- 0.8571 0.5491 0.5312 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 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9661 1677.7470 1679.4560 Red. masses -- 1.2440 1.4325 1.2232 Frc consts -- 1.8903 2.3757 2.0327 IR Inten -- 0.0000 0.1978 11.5270 Raman Activ -- 18.3164 0.0016 0.0000 Depolar (P) -- 0.7500 0.7498 0.7425 Depolar (U) -- 0.8571 0.8570 0.8522 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 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 5 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 13 1 -0.07 -0.19 0.29 -0.01 0.08 -0.28 0.07 0.15 -0.32 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7035 1732.0536 3299.3012 Red. masses -- 1.2186 2.5177 1.0604 Frc consts -- 2.0281 4.4502 6.8007 IR Inten -- 0.0000 0.0000 18.4877 Raman Activ -- 18.7501 3.3249 1.4937 Depolar (P) -- 0.7470 0.7500 0.7498 Depolar (U) -- 0.8552 0.8571 0.8570 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 -0.10 0.00 0.26 3 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 -0.01 -0.03 -0.01 4 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 -0.05 0.01 0.31 5 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.13 0.37 -0.19 6 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 0.02 -0.01 7 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 0.09 -0.26 -0.13 8 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.03 -0.01 0.20 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 -0.01 0.03 -0.01 12 1 -0.07 0.33 0.05 -0.04 0.32 0.06 -0.05 -0.01 0.31 13 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.13 -0.37 -0.19 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 -0.02 -0.01 15 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 0.09 0.26 -0.13 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.03 0.01 0.20 34 35 36 A A A Frequencies -- 3299.8112 3304.0959 3306.1536 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7934 6.8401 6.8078 IR Inten -- 0.5851 0.0628 42.0332 Raman Activ -- 47.0494 148.2699 0.1974 Depolar (P) -- 0.7500 0.2700 0.3638 Depolar (U) -- 0.8571 0.4252 0.5335 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 -0.02 0.00 0.05 -0.14 0.00 0.36 0.01 0.00 -0.02 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.04 -0.01 -0.27 -0.04 0.01 0.24 -0.05 0.01 0.33 5 1 -0.09 -0.26 0.14 0.11 0.31 -0.16 0.10 0.30 -0.16 6 6 0.00 0.04 -0.02 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 0.13 -0.37 -0.19 0.10 -0.28 -0.15 -0.11 0.32 0.17 8 1 -0.06 -0.02 0.36 -0.04 -0.01 0.22 0.06 0.02 -0.34 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.02 0.00 0.05 0.14 0.00 -0.36 -0.01 0.00 0.02 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.05 0.01 -0.27 0.04 0.01 -0.24 0.05 0.01 -0.33 13 1 -0.09 0.26 0.14 -0.11 0.30 0.16 -0.10 0.30 0.16 14 6 0.00 -0.04 -0.02 0.00 0.03 0.01 0.00 -0.03 -0.02 15 1 0.13 0.37 -0.19 -0.10 -0.28 0.15 0.11 0.32 -0.17 16 1 -0.06 0.02 0.36 0.04 -0.01 -0.22 -0.06 0.02 0.34 37 38 39 A A A Frequencies -- 3316.8984 3319.4869 3372.5661 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0347 7.4696 IR Inten -- 26.5701 0.0010 6.2911 Raman Activ -- 0.0039 320.4546 0.0424 Depolar (P) -- 0.1374 0.1411 0.6197 Depolar (U) -- 0.2416 0.2473 0.7652 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 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 5 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.30 0.14 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.35 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.37 13 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.30 -0.14 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.35 40 41 42 A A A Frequencies -- 3378.2004 3378.5454 3383.0685 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4943 7.4892 7.4999 IR Inten -- 0.0025 0.0219 43.2559 Raman Activ -- 125.0162 93.3205 0.0466 Depolar (P) -- 0.6424 0.7499 0.7491 Depolar (U) -- 0.7822 0.8571 0.8566 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 -0.01 -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 0.05 -0.03 -0.33 0.06 -0.03 -0.39 -0.05 0.03 0.36 5 1 0.09 0.27 -0.13 0.10 0.29 -0.14 -0.09 -0.26 0.13 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.10 -0.30 -0.14 -0.09 0.26 0.13 -0.09 0.28 0.13 8 1 0.06 0.03 -0.36 -0.05 -0.02 0.35 -0.06 -0.03 0.37 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.05 -0.03 0.35 13 1 -0.10 0.29 0.14 0.09 -0.28 -0.13 -0.09 0.26 0.13 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.09 -0.28 0.14 -0.10 -0.28 0.13 -0.09 -0.28 0.13 16 1 -0.06 0.03 0.34 -0.06 0.03 0.37 -0.06 0.03 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12106 447.41273 730.17037 X 0.99990 -0.00004 -0.01381 Y 0.00004 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59080 4.03373 2.47167 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.8 (Joules/Mol) 95.77267 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.37 569.76 603.14 607.10 715.10 (Kelvin) 759.64 826.88 1260.62 1261.29 1302.44 1308.65 1466.24 1564.21 1578.48 1593.31 1633.50 1636.30 1676.06 1758.14 1794.65 1823.14 1968.12 2002.20 2031.47 2035.10 2266.41 2310.62 2413.90 2416.36 2418.15 2492.04 4746.95 4747.69 4753.85 4756.81 4772.27 4776.00 4852.36 4860.47 4860.97 4867.47 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.888 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813142D-57 -57.089833 -131.454199 Total V=0 0.129400D+14 13.111935 30.191346 Vib (Bot) 0.216867D-69 -69.663807 -160.406843 Vib (Bot) 1 0.948432D+00 -0.022994 -0.052945 Vib (Bot) 2 0.451401D+00 -0.345437 -0.795399 Vib (Bot) 3 0.419117D+00 -0.377665 -0.869605 Vib (Bot) 4 0.415510D+00 -0.381418 -0.878248 Vib (Bot) 5 0.331554D+00 -0.479446 -1.103965 Vib (Bot) 6 0.303480D+00 -0.517870 -1.192439 Vib (Bot) 7 0.266549D+00 -0.574223 -1.322197 Vib (V=0) 0.345113D+01 0.537962 1.238703 Vib (V=0) 1 0.157216D+01 0.196496 0.452449 Vib (V=0) 2 0.117362D+01 0.069527 0.160092 Vib (V=0) 3 0.115243D+01 0.061613 0.141869 Vib (V=0) 4 0.115011D+01 0.060741 0.139862 Vib (V=0) 5 0.109994D+01 0.041369 0.095256 Vib (V=0) 6 0.108489D+01 0.035387 0.081482 Vib (V=0) 7 0.106661D+01 0.028006 0.064487 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128285D+06 5.108176 11.762010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025749 0.000080885 -0.000006198 2 1 0.000002865 0.000006932 -0.000003470 3 6 0.000002555 -0.000023770 0.000036414 4 1 -0.000000586 0.000001419 -0.000025765 5 1 0.000005383 0.000006846 0.000006677 6 6 -0.000004985 -0.000050078 -0.000025880 7 1 -0.000006618 0.000022385 0.000011904 8 1 -0.000021124 -0.000021913 -0.000025595 9 6 0.000008768 -0.000041673 0.000014858 10 1 -0.000000086 -0.000005430 0.000005939 11 6 -0.000001433 0.000013161 -0.000047884 12 1 -0.000004511 -0.000007519 0.000017969 13 1 0.000007657 -0.000005698 0.000004174 14 6 0.000007740 0.000030230 0.000031680 15 1 -0.000009087 -0.000024019 -0.000018666 16 1 -0.000012287 0.000018243 0.000023843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080885 RMS 0.000022629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028213 RMS 0.000005508 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 --- -0.02905 0.00162 0.00600 0.00601 0.00631 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01513 0.01620 0.01639 0.01644 0.01731 Eigenvalues --- 0.01981 0.02028 0.02182 0.02329 0.02521 Eigenvalues --- 0.02942 0.03316 0.03756 0.04683 0.06391 Eigenvalues --- 0.06653 0.06654 0.08433 0.20355 0.23352 Eigenvalues --- 0.24011 0.25625 0.26215 0.26931 0.27652 Eigenvalues --- 0.28061 0.29715 0.31591 0.32483 0.32815 Eigenvalues --- 0.38943 0.39029 Eigenvectors required to have negative eigenvalues: R21 R12 R17 R24 R14 1 -0.30835 0.30834 0.20192 -0.20188 0.20118 R22 R26 R16 R23 R13 1 -0.20110 -0.12493 0.12488 -0.12247 0.12240 Angle between quadratic step and forces= 68.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009609 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R2 2.62524 0.00001 0.00000 0.00010 0.00010 2.62534 R3 2.62531 0.00003 0.00000 0.00003 0.00003 2.62534 R4 5.44060 0.00001 0.00000 -0.00006 -0.00006 5.44054 R5 5.05845 0.00001 0.00000 -0.00011 -0.00011 5.05834 R6 5.24783 0.00000 0.00000 -0.00030 -0.00030 5.24753 R7 5.05819 0.00000 0.00000 0.00016 0.00016 5.05834 R8 5.24773 0.00000 0.00000 -0.00020 -0.00020 5.24753 R9 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R10 2.03331 0.00000 0.00000 0.00003 0.00003 2.03333 R11 5.05860 0.00000 0.00000 -0.00025 -0.00025 5.05834 R12 3.81830 0.00000 0.00000 -0.00024 -0.00024 3.81806 R13 4.52091 0.00000 0.00000 -0.00021 -0.00021 4.52070 R14 4.64355 0.00000 0.00000 -0.00024 -0.00024 4.64331 R15 5.24821 0.00000 0.00000 -0.00068 -0.00068 5.24753 R16 4.52115 0.00000 0.00000 -0.00045 -0.00045 4.52070 R17 4.64330 0.00001 0.00000 0.00001 0.00001 4.64331 R18 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R19 2.03000 0.00002 0.00000 0.00002 0.00002 2.03002 R20 5.05830 0.00000 0.00000 0.00004 0.00004 5.05834 R21 3.81782 -0.00001 0.00000 0.00025 0.00025 3.81806 R22 4.64284 0.00000 0.00000 0.00047 0.00047 4.64331 R23 4.52097 -0.00001 0.00000 -0.00027 -0.00027 4.52070 R24 4.64295 0.00000 0.00000 0.00036 0.00036 4.64331 R25 5.24789 0.00000 0.00000 -0.00036 -0.00036 5.24753 R26 4.52107 -0.00001 0.00000 -0.00036 -0.00036 4.52070 R27 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R28 2.62526 0.00000 0.00000 0.00008 0.00008 2.62534 R29 2.62537 0.00001 0.00000 -0.00003 -0.00003 2.62534 R30 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R31 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R32 2.03327 0.00002 0.00000 0.00006 0.00006 2.03333 R33 2.03000 0.00002 0.00000 0.00002 0.00002 2.03002 A1 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A2 2.06276 0.00001 0.00000 0.00006 0.00006 2.06283 A3 2.13756 0.00000 0.00000 0.00011 0.00011 2.13767 A4 1.90958 0.00000 0.00000 0.00004 0.00004 1.90962 A5 1.51517 0.00000 0.00000 0.00003 0.00003 1.51520 A6 1.90951 0.00000 0.00000 0.00012 0.00012 1.90962 A7 1.51510 0.00000 0.00000 0.00010 0.00010 1.51520 A8 2.10322 -0.00001 0.00000 -0.00007 -0.00007 2.10314 A9 1.67952 0.00000 0.00000 -0.00009 -0.00009 1.67943 A10 1.86637 0.00001 0.00000 0.00004 0.00004 1.86640 A11 1.67938 -0.00001 0.00000 0.00006 0.00006 1.67943 A12 1.86636 0.00000 0.00000 0.00004 0.00004 1.86640 A13 0.77038 0.00000 0.00000 0.00003 0.00003 0.77041 A14 0.77034 0.00001 0.00000 0.00007 0.00007 0.77041 A15 0.93489 0.00000 0.00000 0.00000 0.00000 0.93489 A16 1.03751 0.00001 0.00000 0.00009 0.00009 1.03761 A17 1.03762 0.00000 0.00000 -0.00001 -0.00001 1.03761 A18 0.95643 0.00001 0.00000 0.00008 0.00008 0.95651 A19 2.07473 0.00001 0.00000 0.00002 0.00002 2.07474 A20 2.07712 0.00000 0.00000 -0.00004 -0.00004 2.07707 A21 2.22223 0.00000 0.00000 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0.00000 0.00000 0.00026 0.00026 1.51981 A79 1.43606 -0.00001 0.00000 -0.00038 -0.00038 1.43568 A80 1.49303 -0.00001 0.00000 -0.00005 -0.00005 1.49297 A81 2.14117 0.00000 0.00000 -0.00026 -0.00026 2.14092 A82 2.07724 -0.00001 0.00000 -0.00017 -0.00017 2.07708 A83 2.07450 0.00001 0.00000 0.00024 0.00024 2.07474 A84 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 D1 2.87088 0.00000 0.00000 0.00015 0.00015 2.87103 D2 0.31541 0.00000 0.00000 0.00016 0.00016 0.31556 D3 -1.61240 0.00000 0.00000 0.00009 0.00009 -1.61230 D4 -0.62531 0.00000 0.00000 0.00028 0.00028 -0.62503 D5 3.10240 0.00000 0.00000 0.00028 0.00028 3.10268 D6 1.17460 0.00000 0.00000 0.00022 0.00022 1.17482 D7 -1.38845 0.00001 0.00000 0.00025 0.00025 -1.38819 D8 2.33927 0.00000 0.00000 0.00026 0.00026 2.33952 D9 0.41146 0.00001 0.00000 0.00019 0.00019 0.41166 D10 -1.74419 0.00001 0.00000 0.00031 0.00031 -1.74388 D11 1.98352 0.00000 0.00000 0.00032 0.00032 1.98384 D12 0.05572 0.00001 0.00000 0.00025 0.00025 0.05597 D13 -0.31571 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3.14159 D32 -1.69793 0.00001 0.00000 0.00023 0.00023 -1.69770 D33 -2.41972 0.00000 0.00000 0.00007 0.00007 -2.41965 D34 2.46252 0.00000 0.00000 0.00006 0.00006 2.46258 D35 1.43420 0.00000 0.00000 0.00005 0.00005 1.43425 D36 1.98384 0.00000 0.00000 -0.00018 -0.00018 1.98366 D37 -1.67681 0.00000 0.00000 0.00017 0.00017 -1.67663 D38 -2.70513 0.00000 0.00000 0.00016 0.00016 -2.70496 D39 -2.15549 0.00000 0.00000 -0.00007 -0.00007 -2.15555 D40 -2.07115 0.00000 0.00000 0.00018 0.00018 -2.07097 D41 -3.09947 0.00000 0.00000 0.00017 0.00017 -3.09930 D42 -2.54983 0.00000 0.00000 -0.00006 -0.00006 -2.54989 D43 -2.53008 0.00000 0.00000 0.00021 0.00021 -2.52987 D44 2.72479 0.00000 0.00000 0.00020 0.00020 2.72499 D45 -3.00876 0.00000 0.00000 -0.00003 -0.00003 -3.00879 D46 -1.43431 0.00000 0.00000 0.00007 0.00007 -1.43425 D47 -2.46263 0.00000 0.00000 0.00005 0.00005 -2.46258 D48 -1.98342 -0.00001 0.00000 -0.00023 -0.00023 -1.98366 D49 2.70495 -0.00001 0.00000 0.00002 0.00002 2.70496 D50 1.67663 0.00000 0.00000 0.00000 0.00000 1.67663 D51 2.15584 -0.00001 0.00000 -0.00028 -0.00028 2.15555 D52 3.09921 0.00000 0.00000 0.00009 0.00009 3.09930 D53 2.07089 0.00000 0.00000 0.00008 0.00008 2.07097 D54 2.55010 -0.00001 0.00000 -0.00020 -0.00020 2.54989 D55 -2.72510 0.00000 0.00000 0.00012 0.00012 -2.72499 D56 2.52977 0.00000 0.00000 0.00010 0.00010 2.52987 D57 3.00897 -0.00001 0.00000 -0.00018 -0.00018 3.00879 D58 -2.54979 0.00000 0.00000 -0.00010 -0.00010 -2.54989 D59 -3.00871 0.00000 0.00000 -0.00007 -0.00007 -3.00879 D60 1.98380 0.00000 0.00000 -0.00014 -0.00014 1.98366 D61 -2.15545 0.00000 0.00000 -0.00010 -0.00010 -2.15555 D62 -2.07110 0.00000 0.00000 0.00013 0.00013 -2.07097 D63 -2.53002 0.00000 0.00000 0.00016 0.00016 -2.52987 D64 2.46249 0.00000 0.00000 0.00010 0.00010 2.46258 D65 -1.67676 0.00000 0.00000 0.00013 0.00013 -1.67663 D66 -3.09942 0.00000 0.00000 0.00011 0.00011 -3.09930 D67 2.72484 0.00000 0.00000 0.00015 0.00015 2.72499 D68 1.43417 0.00000 0.00000 0.00008 0.00008 1.43425 D69 -2.70508 0.00000 0.00000 0.00011 0.00011 -2.70496 D70 2.02921 0.00000 0.00000 0.00019 0.00019 2.02941 D71 0.90291 0.00000 0.00000 -0.00010 -0.00010 0.90281 D72 2.55008 -0.00001 0.00000 -0.00019 -0.00019 2.54989 D73 3.00894 -0.00001 0.00000 -0.00015 -0.00015 3.00879 D74 -1.98341 0.00000 0.00000 -0.00025 -0.00025 -1.98366 D75 2.15582 -0.00001 0.00000 -0.00027 -0.00027 2.15555 D76 3.09921 0.00000 0.00000 0.00009 0.00009 3.09930 D77 -2.72511 0.00000 0.00000 0.00013 0.00013 -2.72499 D78 -1.43428 0.00000 0.00000 0.00003 0.00003 -1.43425 D79 2.70495 0.00000 0.00000 0.00001 0.00001 2.70496 D80 2.07089 0.00000 0.00000 0.00008 0.00008 2.07097 D81 2.52975 0.00000 0.00000 0.00011 0.00011 2.52987 D82 -2.46260 0.00000 0.00000 0.00002 0.00002 -2.46258 D83 1.67663 0.00000 0.00000 0.00000 0.00000 1.67663 D84 -2.02957 0.00000 0.00000 0.00017 0.00017 -2.02941 D85 -0.90251 0.00000 0.00000 -0.00030 -0.00030 -0.90281 D86 0.41146 0.00000 0.00000 0.00020 0.00020 0.41166 D87 -1.38832 0.00000 0.00000 0.00013 0.00013 -1.38819 D88 2.33948 0.00000 0.00000 0.00005 0.00005 2.33952 D89 0.05573 0.00000 0.00000 0.00024 0.00024 0.05597 D90 -1.74405 0.00000 0.00000 0.00017 0.00017 -1.74388 D91 1.98375 0.00000 0.00000 0.00009 0.00009 1.98384 D92 -1.61252 0.00000 0.00000 0.00021 0.00021 -1.61230 D93 2.87089 0.00000 0.00000 0.00014 0.00014 2.87103 D94 0.31550 0.00000 0.00000 0.00006 0.00006 0.31556 D95 1.17453 0.00000 0.00000 0.00028 0.00028 1.17482 D96 -0.62525 0.00000 0.00000 0.00021 0.00021 -0.62503 D97 3.10255 0.00000 0.00000 0.00013 0.00013 3.10268 D98 -0.41178 0.00000 0.00000 0.00012 0.00012 -0.41166 D99 -2.33951 -0.00001 0.00000 -0.00001 -0.00001 -2.33952 D100 1.38848 0.00000 0.00000 -0.00029 -0.00029 1.38819 D101 -0.05614 -0.00001 0.00000 0.00017 0.00017 -0.05597 D102 -1.98387 -0.00001 0.00000 0.00003 0.00003 -1.98384 D103 1.74412 -0.00001 0.00000 -0.00024 -0.00024 1.74388 D104 1.61219 0.00000 0.00000 0.00012 0.00012 1.61230 D105 -0.31554 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D106 -2.87074 0.00000 0.00000 -0.00029 -0.00029 -2.87103 D107 -1.17486 -0.00001 0.00000 0.00004 0.00004 -1.17482 D108 -3.10259 -0.00001 0.00000 -0.00010 -0.00010 -3.10268 D109 0.62540 -0.00001 0.00000 -0.00037 -0.00037 0.62503 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000503 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-3.791812D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,12) 2.777 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6767 -DE/DX = 0.0 ! ! R8 R(1,16) 2.777 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,5) 1.076 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6769 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R13 R(3,12) 2.3924 -DE/DX = 0.0 ! ! R14 R(3,13) 2.4573 -DE/DX = 0.0 ! ! R15 R(4,9) 2.7772 -DE/DX = 0.0 ! ! R16 R(4,11) 2.3925 -DE/DX = 0.0 ! ! R17 R(5,11) 2.4571 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6767 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4569 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3924 -DE/DX = 0.0 ! ! R24 R(7,14) 2.4569 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7771 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3924 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R31 R(11,13) 1.076 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1888 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1876 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.473 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.411 -DE/DX = 0.0 ! ! A5 A(2,1,12) 86.8129 -DE/DX = 0.0 ! ! A6 A(2,1,14) 109.4066 -DE/DX = 0.0 ! ! A7 A(2,1,16) 86.8088 -DE/DX = 0.0 ! ! A8 A(3,1,6) 120.5054 -DE/DX = 0.0 ! ! A9 A(3,1,14) 96.2295 -DE/DX = 0.0 ! ! A10 A(3,1,16) 106.935 -DE/DX = 0.0 ! ! A11 A(6,1,11) 96.2213 -DE/DX = 0.0 ! ! A12 A(6,1,12) 106.9347 -DE/DX = 0.0 ! ! A13 A(9,1,12) 44.1396 -DE/DX = 0.0 ! ! A14 A(9,1,16) 44.137 -DE/DX = 0.0 ! ! A15 A(11,1,14) 53.5652 -DE/DX = 0.0 ! ! A16 A(11,1,16) 59.4452 -DE/DX = 0.0 ! ! A17 A(12,1,14) 59.4511 -DE/DX = 0.0 ! ! A18 A(12,1,16) 54.7995 -DE/DX = 0.0 ! ! A19 A(1,3,4) 118.873 -DE/DX = 0.0 ! ! A20 A(1,3,5) 119.01 -DE/DX = 0.0 ! ! A21 A(1,3,13) 127.3243 -DE/DX = 0.0 ! ! A22 A(4,3,5) 113.8178 -DE/DX = 0.0 ! ! A23 A(4,3,12) 122.6715 -DE/DX = 0.0 ! ! A24 A(4,3,13) 82.2632 -DE/DX = 0.0 ! ! A25 A(5,3,9) 131.061 -DE/DX = 0.0 ! ! A26 A(5,3,12) 85.5301 -DE/DX = 0.0 ! ! A27 A(5,3,13) 87.0762 -DE/DX = 0.0 ! ! A28 A(9,3,12) 49.2316 -DE/DX = 0.0 ! ! A29 A(9,3,13) 48.794 -DE/DX = 0.0 ! ! A30 A(12,3,13) 43.5862 -DE/DX = 0.0 ! ! A31 A(1,6,7) 119.0165 -DE/DX = 0.0 ! ! A32 A(1,6,8) 118.8574 -DE/DX = 0.0 ! ! A33 A(1,6,15) 127.3321 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8161 -DE/DX = 0.0 ! ! A35 A(7,6,9) 131.0685 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0667 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5463 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2836 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6841 -DE/DX = 0.0 ! ! A40 A(9,6,15) 48.8026 -DE/DX = 0.0 ! ! A41 A(9,6,16) 49.23 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5886 -DE/DX = 0.0 ! ! A43 A(1,9,4) 44.1371 -DE/DX = 0.0 ! ! A44 A(1,9,8) 44.1351 -DE/DX = 0.0 ! ! A45 A(1,9,10) 122.4804 -DE/DX = 0.0 ! ! A46 A(3,9,6) 53.5639 -DE/DX = 0.0 ! ! A47 A(3,9,8) 59.4427 -DE/DX = 0.0 ! ! A48 A(3,9,10) 109.417 -DE/DX = 0.0 ! ! A49 A(3,9,14) 96.2181 -DE/DX = 0.0 ! ! A50 A(4,9,6) 59.4481 -DE/DX = 0.0 ! ! A51 A(4,9,8) 54.796 -DE/DX = 0.0 ! ! A52 A(4,9,10) 86.8206 -DE/DX = 0.0 ! ! A53 A(4,9,14) 106.9297 -DE/DX = 0.0 ! ! A54 A(6,9,10) 109.4141 -DE/DX = 0.0 ! ! A55 A(6,9,11) 96.2254 -DE/DX = 0.0 ! ! A56 A(8,9,10) 86.8172 -DE/DX = 0.0 ! ! A57 A(8,9,11) 106.9298 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1899 -DE/DX = 0.0 ! ! A59 A(10,9,14) 118.1913 -DE/DX = 0.0 ! ! A60 A(11,9,14) 120.5013 -DE/DX = 0.0 ! ! A61 A(1,11,4) 49.2305 -DE/DX = 0.0 ! ! A62 A(1,11,5) 48.7966 -DE/DX = 0.0 ! ! A63 A(1,11,13) 131.0708 -DE/DX = 0.0 ! ! A64 A(4,11,5) 43.5867 -DE/DX = 0.0 ! ! A65 A(4,11,12) 122.6608 -DE/DX = 0.0 ! ! A66 A(4,11,13) 85.5402 -DE/DX = 0.0 ! ! A67 A(5,11,9) 127.3303 -DE/DX = 0.0 ! ! A68 A(5,11,12) 82.2532 -DE/DX = 0.0 ! ! A69 A(5,11,13) 87.083 -DE/DX = 0.0 ! ! A70 A(9,11,12) 118.8759 -DE/DX = 0.0 ! ! A71 A(9,11,13) 119.0068 -DE/DX = 0.0 ! ! A72 A(12,11,13) 113.8159 -DE/DX = 0.0 ! ! A73 A(1,14,7) 48.802 -DE/DX = 0.0 ! ! A74 A(1,14,8) 49.2289 -DE/DX = 0.0 ! ! A75 A(1,14,15) 131.0648 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5878 -DE/DX = 0.0 ! ! A77 A(7,14,9) 127.3334 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0636 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2803 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5441 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.6801 -DE/DX = 0.0 ! ! A82 A(9,14,15) 119.0172 -DE/DX = 0.0 ! ! A83 A(9,14,16) 118.8601 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8152 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4894 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0714 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -92.3835 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.8277 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7544 -DE/DX = 0.0 ! ! D6 D(6,1,3,13) 67.2994 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) -79.552 -DE/DX = 0.0 ! ! D8 D(14,1,3,5) 134.03 -DE/DX = 0.0 ! ! D9 D(14,1,3,13) 23.5751 -DE/DX = 0.0 ! ! D10 D(16,1,3,4) -99.9345 -DE/DX = 0.0 ! ! D11 D(16,1,3,5) 113.6476 -DE/DX = 0.0 ! ! D12 D(16,1,3,13) 3.1927 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -18.089 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -164.4866 -DE/DX = 0.0 ! ! D15 D(2,1,6,15) 92.3649 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -177.7721 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 35.8303 -DE/DX = 0.0 ! ! D18 D(3,1,6,15) -67.3182 -DE/DX = 0.0 ! ! D19 D(11,1,6,7) -134.0471 -DE/DX = 0.0 ! ! D20 D(11,1,6,8) 79.5553 -DE/DX = 0.0 ! ! D21 D(11,1,6,15) -23.5932 -DE/DX = 0.0 ! ! D22 D(12,1,6,7) -113.6694 -DE/DX = 0.0 ! ! D23 D(12,1,6,8) 99.933 -DE/DX = 0.0 ! ! D24 D(12,1,6,15) -3.2155 -DE/DX = 0.0 ! ! D25 D(2,1,9,4) 138.6365 -DE/DX = 0.0 ! ! D26 D(2,1,9,8) -138.6393 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) -179.9948 -DE/DX = 0.0 ! ! D28 D(12,1,9,4) 97.2653 -DE/DX = 0.0 ! ! D29 D(12,1,9,8) 179.9896 -DE/DX = 0.0 ! ! D30 D(12,1,9,10) 138.634 -DE/DX = 0.0 ! ! D31 D(16,1,9,4) 179.9915 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) -97.2842 -DE/DX = 0.0 ! ! D33 D(16,1,9,10) -138.6398 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) 141.0921 -DE/DX = 0.0 ! ! D35 D(2,1,11,5) 82.1736 -DE/DX = 0.0 ! ! D36 D(2,1,11,13) 113.6656 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) -96.0739 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) -154.9924 -DE/DX = 0.0 ! ! D39 D(6,1,11,13) -123.5003 -DE/DX = 0.0 ! ! D40 D(14,1,11,4) -118.6683 -DE/DX = 0.0 ! ! D41 D(14,1,11,5) -177.5868 -DE/DX = 0.0 ! ! D42 D(14,1,11,13) -146.0947 -DE/DX = 0.0 ! ! D43 D(16,1,11,4) -144.9627 -DE/DX = 0.0 ! ! D44 D(16,1,11,5) 156.1188 -DE/DX = 0.0 ! ! D45 D(16,1,11,13) -172.3892 -DE/DX = 0.0 ! ! D46 D(2,1,14,7) -82.1801 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) -141.0983 -DE/DX = 0.0 ! ! D48 D(2,1,14,15) -113.6418 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) 154.9822 -DE/DX = 0.0 ! ! D50 D(3,1,14,8) 96.064 -DE/DX = 0.0 ! ! D51 D(3,1,14,15) 123.5204 -DE/DX = 0.0 ! ! D52 D(11,1,14,7) 177.5716 -DE/DX = 0.0 ! ! D53 D(11,1,14,8) 118.6535 -DE/DX = 0.0 ! ! D54 D(11,1,14,15) 146.1099 -DE/DX = 0.0 ! ! D55 D(12,1,14,7) -156.1369 -DE/DX = 0.0 ! ! D56 D(12,1,14,8) 144.945 -DE/DX = 0.0 ! ! D57 D(12,1,14,15) 172.4014 -DE/DX = 0.0 ! ! D58 D(5,3,9,6) -146.0922 -DE/DX = 0.0 ! ! D59 D(5,3,9,8) -172.3866 -DE/DX = 0.0 ! ! D60 D(5,3,9,10) 113.6631 -DE/DX = 0.0 ! ! D61 D(5,3,9,14) -123.4982 -DE/DX = 0.0 ! ! D62 D(12,3,9,6) -118.6653 -DE/DX = 0.0 ! ! D63 D(12,3,9,8) -144.9597 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) 141.09 -DE/DX = 0.0 ! ! D65 D(12,3,9,14) -96.0712 -DE/DX = 0.0 ! ! D66 D(13,3,9,6) -177.5836 -DE/DX = 0.0 ! ! D67 D(13,3,9,8) 156.1219 -DE/DX = 0.0 ! ! D68 D(13,3,9,10) 82.1717 -DE/DX = 0.0 ! ! D69 D(13,3,9,14) -154.9896 -DE/DX = 0.0 ! ! D70 D(11,3,12,1) 116.2652 -DE/DX = 0.0 ! ! D71 D(3,4,9,11) 51.7328 -DE/DX = 0.0 ! ! D72 D(7,6,9,3) 146.1089 -DE/DX = 0.0 ! ! D73 D(7,6,9,4) 172.3997 -DE/DX = 0.0 ! ! D74 D(7,6,9,10) -113.6407 -DE/DX = 0.0 ! ! D75 D(7,6,9,11) 123.5195 -DE/DX = 0.0 ! ! D76 D(15,6,9,3) 177.5717 -DE/DX = 0.0 ! ! D77 D(15,6,9,4) -156.1375 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) -82.1779 -DE/DX = 0.0 ! ! D79 D(15,6,9,11) 154.9824 -DE/DX = 0.0 ! ! D80 D(16,6,9,3) 118.6532 -DE/DX = 0.0 ! ! D81 D(16,6,9,4) 144.944 -DE/DX = 0.0 ! ! D82 D(16,6,9,10) -141.0964 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) 96.0639 -DE/DX = 0.0 ! ! D84 D(14,6,16,1) -116.2859 -DE/DX = 0.0 ! ! D85 D(6,8,9,14) -51.7101 -DE/DX = 0.0 ! ! D86 D(6,9,11,5) 23.5749 -DE/DX = 0.0 ! ! D87 D(6,9,11,12) -79.5447 -DE/DX = 0.0 ! ! D88 D(6,9,11,13) 134.0423 -DE/DX = 0.0 ! ! D89 D(8,9,11,5) 3.1931 -DE/DX = 0.0 ! ! D90 D(8,9,11,12) -99.9266 -DE/DX = 0.0 ! ! D91 D(8,9,11,13) 113.6604 -DE/DX = 0.0 ! ! D92 D(10,9,11,5) -92.3904 -DE/DX = 0.0 ! ! D93 D(10,9,11,12) 164.49 -DE/DX = 0.0 ! ! D94 D(10,9,11,13) 18.0769 -DE/DX = 0.0 ! ! D95 D(14,9,11,5) 67.2957 -DE/DX = 0.0 ! ! D96 D(14,9,11,12) -35.8239 -DE/DX = 0.0 ! ! D97 D(14,9,11,13) 177.763 -DE/DX = 0.0 ! ! D98 D(3,9,14,7) -23.5931 -DE/DX = 0.0 ! ! D99 D(3,9,14,15) -134.044 -DE/DX = 0.0 ! ! D100 D(3,9,14,16) 79.554 -DE/DX = 0.0 ! ! D101 D(4,9,14,7) -3.2165 -DE/DX = 0.0 ! ! D102 D(4,9,14,15) -113.6674 -DE/DX = 0.0 ! ! D103 D(4,9,14,16) 99.9306 -DE/DX = 0.0 ! ! D104 D(10,9,14,7) 92.3715 -DE/DX = 0.0 ! ! D105 D(10,9,14,15) -18.0794 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) -164.4814 -DE/DX = 0.0 ! ! D107 D(11,9,14,7) -67.3143 -DE/DX = 0.0 ! ! D108 D(11,9,14,15) -177.7652 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 14:51:29 2011.