Entering Link 1 = C:\G09W\l1.exe PID= 3508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\CHAIR_TS_321G.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.41375 -0.0934 0.59929 H 0.37776 -0.34156 1.63949 C 0.6127 -1.10036 -0.35483 H 0.72861 -2.11737 -0.04313 H 0.64869 -0.85219 -1.39504 C 0.26193 1.2386 0.19105 H 0.11003 2.00744 0.91955 H 0.29792 1.48677 -0.84915 C -1.74155 -0.04549 -1.0047 H -1.70361 0.15498 -2.05507 C -1.60923 -1.35989 -0.53698 H -1.47027 -2.163 -1.23024 H -1.64718 -1.56036 0.51339 C -1.92356 1.00636 -0.09673 H -2.02459 2.00994 -0.45384 H -1.9615 0.80589 0.95364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.6871 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6434 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.5312 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6752 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.5644 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6604 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.2444 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.4969 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.4642 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.5066 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.5527 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.4682 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.6632 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.2166 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.4978 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.3901 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.484 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.5557 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.3941 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.4014 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.4014 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 123.8803 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 106.321 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 82.5991 calculate D2E/DX2 analytically ! ! A6 A(2,1,14) 108.5953 calculate D2E/DX2 analytically ! ! A7 A(2,1,16) 85.1727 calculate D2E/DX2 analytically ! ! A8 A(3,1,6) 120.0 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 104.0213 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 118.5259 calculate D2E/DX2 analytically ! ! A11 A(6,1,11) 104.3154 calculate D2E/DX2 analytically ! ! A12 A(6,1,13) 116.9213 calculate D2E/DX2 analytically ! ! A13 A(9,1,13) 48.4701 calculate D2E/DX2 analytically ! ! A14 A(9,1,16) 48.1866 calculate D2E/DX2 analytically ! ! A15 A(11,1,14) 54.3028 calculate D2E/DX2 analytically ! ! A16 A(11,1,16) 61.2209 calculate D2E/DX2 analytically ! ! A17 A(13,1,14) 61.1871 calculate D2E/DX2 analytically ! ! A18 A(13,1,16) 56.8909 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 120.0 calculate D2E/DX2 analytically ! ! A20 A(1,3,5) 120.0 calculate D2E/DX2 analytically ! ! A21 A(1,3,12) 115.2187 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 120.0 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 122.9497 calculate D2E/DX2 analytically ! ! A24 A(4,3,12) 77.7602 calculate D2E/DX2 analytically ! ! A25 A(4,3,13) 79.5886 calculate D2E/DX2 analytically ! ! A26 A(5,3,12) 77.639 calculate D2E/DX2 analytically ! ! A27 A(5,3,13) 114.6237 calculate D2E/DX2 analytically ! ! A28 A(9,3,12) 49.0701 calculate D2E/DX2 analytically ! ! A29 A(9,3,13) 49.3479 calculate D2E/DX2 analytically ! ! A30 A(12,3,13) 43.8653 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 120.0 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 120.0 calculate D2E/DX2 analytically ! ! A33 A(1,6,15) 117.8975 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 123.048 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 79.8592 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 77.3371 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 73.0329 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 112.5482 calculate D2E/DX2 analytically ! ! A40 A(9,6,15) 49.0289 calculate D2E/DX2 analytically ! ! A41 A(9,6,16) 49.9191 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 44.4955 calculate D2E/DX2 analytically ! ! A43 A(1,9,5) 48.2868 calculate D2E/DX2 analytically ! ! A44 A(1,9,8) 48.2616 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 124.1163 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 54.2524 calculate D2E/DX2 analytically ! ! A47 A(3,9,8) 61.0968 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 106.4216 calculate D2E/DX2 analytically ! ! A49 A(3,9,14) 104.7307 calculate D2E/DX2 analytically ! ! A50 A(5,9,6) 61.0939 calculate D2E/DX2 analytically ! ! A51 A(5,9,8) 56.7393 calculate D2E/DX2 analytically ! ! A52 A(5,9,10) 82.8713 calculate D2E/DX2 analytically ! ! A53 A(5,9,14) 117.25 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 108.8894 calculate D2E/DX2 analytically ! ! A55 A(6,9,11) 103.3765 calculate D2E/DX2 analytically ! ! A56 A(8,9,10) 85.361 calculate D2E/DX2 analytically ! ! A57 A(8,9,11) 117.8184 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 120.0 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 120.0 calculate D2E/DX2 analytically ! ! A61 A(1,11,4) 49.1812 calculate D2E/DX2 analytically ! ! A62 A(1,11,5) 49.5187 calculate D2E/DX2 analytically ! ! A63 A(1,11,12) 122.5964 calculate D2E/DX2 analytically ! ! A64 A(4,11,5) 43.735 calculate D2E/DX2 analytically ! ! A65 A(4,11,9) 115.9282 calculate D2E/DX2 analytically ! ! A66 A(4,11,12) 77.2735 calculate D2E/DX2 analytically ! ! A67 A(4,11,13) 77.4701 calculate D2E/DX2 analytically ! ! A68 A(5,11,12) 79.0671 calculate D2E/DX2 analytically ! ! A69 A(5,11,13) 114.3451 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 120.0 calculate D2E/DX2 analytically ! ! A71 A(9,11,13) 120.0 calculate D2E/DX2 analytically ! ! A72 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A73 A(1,14,7) 49.0029 calculate D2E/DX2 analytically ! ! A74 A(1,14,8) 49.7278 calculate D2E/DX2 analytically ! ! A75 A(1,14,15) 123.7031 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 44.6094 calculate D2E/DX2 analytically ! ! A77 A(7,14,9) 117.4664 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 80.5523 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 72.7176 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 78.1422 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 112.2721 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 120.0 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 120.0 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) 90.0756 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) -89.9244 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) -121.5807 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,5) 58.4193 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,12) -31.5051 calculate D2E/DX2 analytically ! ! D10 D(16,1,3,4) -101.7251 calculate D2E/DX2 analytically ! ! D11 D(16,1,3,5) 78.2749 calculate D2E/DX2 analytically ! ! D12 D(16,1,3,12) -11.6495 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) -94.3368 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) 85.6632 calculate D2E/DX2 analytically ! ! D19 D(11,1,6,7) 118.8306 calculate D2E/DX2 analytically ! ! D20 D(11,1,6,8) -61.1694 calculate D2E/DX2 analytically ! ! D21 D(11,1,6,15) 24.4938 calculate D2E/DX2 analytically ! ! D22 D(13,1,6,7) 97.2593 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,8) -82.7407 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,15) 2.9225 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,5) -140.4394 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,8) 140.4754 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) -176.8599 calculate D2E/DX2 analytically ! ! D28 D(13,1,9,5) -103.7564 calculate D2E/DX2 analytically ! ! D29 D(13,1,9,8) 177.1584 calculate D2E/DX2 analytically ! ! D30 D(13,1,9,10) -140.1769 calculate D2E/DX2 analytically ! ! D31 D(16,1,9,5) 177.0072 calculate D2E/DX2 analytically ! ! D32 D(16,1,9,8) 97.922 calculate D2E/DX2 analytically ! ! D33 D(16,1,9,10) 140.5867 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,4) -86.3249 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,5) -145.1254 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) -112.4497 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) 145.911 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) 87.1104 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,12) 119.7861 calculate D2E/DX2 analytically ! ! D40 D(14,1,11,4) 172.2109 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,5) 113.4104 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,12) 146.0861 calculate D2E/DX2 analytically ! ! D43 D(16,1,11,4) -161.2024 calculate D2E/DX2 analytically ! ! D44 D(16,1,11,5) 139.9971 calculate D2E/DX2 analytically ! ! D45 D(16,1,11,12) 172.6727 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,7) 84.5832 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,8) 144.5926 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,15) 117.3185 calculate D2E/DX2 analytically ! ! D49 D(3,1,14,7) -146.5318 calculate D2E/DX2 analytically ! ! D50 D(3,1,14,8) -86.5224 calculate D2E/DX2 analytically ! ! D51 D(3,1,14,15) -113.7965 calculate D2E/DX2 analytically ! ! D52 D(11,1,14,7) -178.3308 calculate D2E/DX2 analytically ! ! D53 D(11,1,14,8) -118.3215 calculate D2E/DX2 analytically ! ! D54 D(11,1,14,15) -145.5956 calculate D2E/DX2 analytically ! ! D55 D(13,1,14,7) 154.696 calculate D2E/DX2 analytically ! ! D56 D(13,1,14,8) -145.2946 calculate D2E/DX2 analytically ! ! D57 D(13,1,14,15) -172.5688 calculate D2E/DX2 analytically ! ! D58 D(4,3,9,6) 145.8689 calculate D2E/DX2 analytically ! ! D59 D(4,3,9,8) 172.6353 calculate D2E/DX2 analytically ! ! D60 D(4,3,9,10) -112.3774 calculate D2E/DX2 analytically ! ! D61 D(4,3,9,14) 119.564 calculate D2E/DX2 analytically ! ! D62 D(12,3,9,6) 172.1744 calculate D2E/DX2 analytically ! ! D63 D(12,3,9,8) -161.0592 calculate D2E/DX2 analytically ! ! D64 D(12,3,9,10) -86.0719 calculate D2E/DX2 analytically ! ! D65 D(12,3,9,14) 145.8695 calculate D2E/DX2 analytically ! ! D66 D(13,3,9,6) 113.0531 calculate D2E/DX2 analytically ! ! D67 D(13,3,9,8) 139.8195 calculate D2E/DX2 analytically ! ! D68 D(13,3,9,10) -145.1932 calculate D2E/DX2 analytically ! ! D69 D(13,3,9,14) 86.7482 calculate D2E/DX2 analytically ! ! D70 D(11,3,13,1) -119.9104 calculate D2E/DX2 analytically ! ! D71 D(3,5,9,11) -52.198 calculate D2E/DX2 analytically ! ! D72 D(7,6,9,3) -145.8256 calculate D2E/DX2 analytically ! ! D73 D(7,6,9,5) -172.6261 calculate D2E/DX2 analytically ! ! D74 D(7,6,9,10) 117.1755 calculate D2E/DX2 analytically ! ! D75 D(7,6,9,11) -114.1743 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,3) -178.3481 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,5) 154.8514 calculate D2E/DX2 analytically ! ! D78 D(15,6,9,10) 84.653 calculate D2E/DX2 analytically ! ! D79 D(15,6,9,11) -146.6968 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,3) -118.6095 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,5) -145.4101 calculate D2E/DX2 analytically ! ! D82 D(16,6,9,10) 144.3916 calculate D2E/DX2 analytically ! ! D83 D(16,6,9,11) -86.9582 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,1) 115.8469 calculate D2E/DX2 analytically ! ! D85 D(6,8,9,14) 56.8721 calculate D2E/DX2 analytically ! ! D86 D(6,9,11,4) -31.559 calculate D2E/DX2 analytically ! ! D87 D(6,9,11,12) -121.4359 calculate D2E/DX2 analytically ! ! D88 D(6,9,11,13) 58.5641 calculate D2E/DX2 analytically ! ! D89 D(8,9,11,4) -11.6044 calculate D2E/DX2 analytically ! ! D90 D(8,9,11,12) -101.4813 calculate D2E/DX2 analytically ! ! D91 D(8,9,11,13) 78.5187 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,4) 89.8768 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D95 D(14,9,11,4) -90.1232 calculate D2E/DX2 analytically ! ! D96 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D97 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D98 D(3,9,14,7) 24.334 calculate D2E/DX2 analytically ! ! D99 D(3,9,14,15) 119.2964 calculate D2E/DX2 analytically ! ! D100 D(3,9,14,16) -60.7036 calculate D2E/DX2 analytically ! ! D101 D(5,9,14,7) 2.8639 calculate D2E/DX2 analytically ! ! D102 D(5,9,14,15) 97.8262 calculate D2E/DX2 analytically ! ! D103 D(5,9,14,16) -82.1738 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,7) -94.9623 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) 85.0377 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 0.413749 -0.093396 0.599294 2 1 0 0.377759 -0.341563 1.639494 3 6 0 0.612701 -1.100361 -0.354834 4 1 0 0.728615 -2.117369 -0.043132 5 1 0 0.648691 -0.852194 -1.395035 6 6 0 0.261934 1.238600 0.191050 7 1 0 0.110029 2.007440 0.919548 8 1 0 0.297924 1.486767 -0.849150 9 6 0 -1.741552 -0.045485 -1.004698 10 1 0 -1.703611 0.154983 -2.055066 11 6 0 -1.609235 -1.359889 -0.536982 12 1 0 -1.470268 -2.162997 -1.230239 13 1 0 -1.647175 -1.560357 0.513386 14 6 0 -1.923560 1.006361 -0.096725 15 1 0 -2.024586 2.009938 -0.453837 16 1 0 -1.961500 0.805894 0.953643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 H 2.146700 2.471400 1.070000 0.000000 5 H 2.146700 3.089097 1.070000 1.853294 0.000000 6 C 1.401400 2.146700 2.427296 3.396345 2.652671 7 H 2.146700 2.471400 3.396345 4.280590 3.718193 8 H 2.146700 3.089097 2.652671 3.718193 2.427296 9 C 2.687081 3.401601 2.660374 3.364377 2.552724 10 H 3.404486 4.269477 3.135598 3.889368 2.642606 11 C 2.643405 3.118041 2.244444 2.506632 2.468246 12 H 3.343644 3.868875 2.496855 2.499278 2.497068 13 H 2.531158 2.618002 2.464233 2.502869 3.068317 14 C 2.675242 3.182361 3.307192 4.098121 3.428747 15 H 3.388004 3.960158 4.079098 4.978299 4.027910 16 H 2.564389 2.694287 3.460120 4.095820 3.883122 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 2.663201 3.368320 2.555671 0.000000 10 H 3.175316 3.945785 2.689614 1.070000 0.000000 11 C 3.283816 4.051698 3.440662 1.401400 2.146700 12 H 4.073260 4.950906 4.073390 2.146700 2.471400 13 H 3.403345 3.997738 3.863273 2.146700 3.089097 14 C 2.216558 2.484040 2.394143 1.401400 2.146700 15 H 2.497802 2.538262 2.413303 2.146700 2.471400 16 H 2.390071 2.395018 2.969621 2.146700 3.089097 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.427296 3.396345 2.652671 0.000000 15 H 3.396345 4.280590 3.718193 1.070000 0.000000 16 H 2.652671 3.718193 2.427296 1.070000 1.853294 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 -1.263315 0.254132 -0.377412 2 1 0 -1.584130 0.299402 -1.397181 3 6 0 -1.309272 -0.961516 0.318296 4 1 0 -1.665177 -1.844421 -0.170285 5 1 0 -0.988457 -1.006786 1.338064 6 6 0 -0.797180 1.410490 0.262492 7 1 0 -0.762090 2.338665 -0.268696 8 1 0 -0.476365 1.365220 1.282261 9 6 0 1.260652 -0.276198 0.376738 10 1 0 1.575623 -0.369904 1.395027 11 6 0 0.797318 -1.400573 -0.319698 12 1 0 0.758522 -2.352765 0.166847 13 1 0 0.482348 -1.306867 -1.337987 14 6 0 1.311464 0.970906 -0.260499 15 1 0 1.665230 1.829392 0.271245 16 1 0 0.996493 1.064612 -1.278789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4510536 3.9535863 2.4731730 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2156373882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.574940185 A.U. after 13 cycles Convg = 0.3323D-08 -V/T = 2.0021 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=4652799. 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= 7.45D-02 1.43D-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= 4.55D-03 2.71D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.75D-05 1.27D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.14D-07 1.05D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.79D-09 6.32D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.10D-11 5.82D-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 -- -11.17248 -11.17116 -11.16981 -11.16859 -11.15687 Alpha occ. eigenvalues -- -11.15649 -1.09372 -1.02648 -0.94471 -0.86783 Alpha occ. eigenvalues -- -0.75976 -0.75863 -0.65725 -0.63703 -0.61249 Alpha occ. eigenvalues -- -0.57253 -0.53881 -0.51284 -0.51067 -0.50792 Alpha occ. eigenvalues -- -0.47763 -0.29376 -0.27433 Alpha virt. eigenvalues -- 0.13410 0.18902 0.26231 0.27992 0.28048 Alpha virt. eigenvalues -- 0.29914 0.33038 0.33534 0.36827 0.37641 Alpha virt. eigenvalues -- 0.38895 0.39544 0.42200 0.52121 0.55032 Alpha virt. eigenvalues -- 0.56105 0.59827 0.90204 0.90453 0.91061 Alpha virt. eigenvalues -- 0.94150 0.97226 1.00565 1.03604 1.04994 Alpha virt. eigenvalues -- 1.05271 1.08174 1.11217 1.14713 1.17780 Alpha virt. eigenvalues -- 1.22151 1.27841 1.31135 1.32836 1.35229 Alpha virt. eigenvalues -- 1.35928 1.37607 1.41530 1.42415 1.42917 Alpha virt. eigenvalues -- 1.48942 1.58650 1.61140 1.66208 1.72718 Alpha virt. eigenvalues -- 1.75404 1.82294 2.14521 2.16533 2.24972 Alpha virt. eigenvalues -- 2.77672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.333735 0.405204 0.454578 -0.047865 -0.050490 0.448612 2 H 0.405204 0.443703 -0.034479 -0.000957 0.001610 -0.034460 3 C 0.454578 -0.034479 5.344753 0.390571 0.400345 -0.105830 4 H -0.047865 -0.000957 0.390571 0.454766 -0.018453 0.002765 5 H -0.050490 0.001610 0.400345 -0.018453 0.451361 0.001352 6 C 0.448612 -0.034460 -0.105830 0.002765 0.001352 5.360440 7 H -0.048099 -0.000975 0.002777 -0.000051 0.000024 0.391767 8 H -0.050845 0.001611 0.001475 0.000024 0.001502 0.401849 9 C -0.075010 0.000543 -0.048942 0.000620 -0.004356 -0.049999 10 H 0.000534 0.000004 0.000037 -0.000004 0.000498 0.000216 11 C -0.051442 0.000011 0.049803 -0.004928 -0.011696 -0.015615 12 H 0.000594 -0.000004 -0.005061 -0.000623 -0.000276 0.000072 13 H -0.004786 0.000501 -0.012076 -0.000240 0.000768 0.000482 14 C -0.048106 0.000217 -0.014485 0.000059 0.000443 0.051406 15 H 0.000762 -0.000005 0.000064 0.000000 -0.000002 -0.005806 16 H -0.004753 0.000473 0.000454 -0.000002 0.000018 -0.014285 7 8 9 10 11 12 1 C -0.048099 -0.050845 -0.075010 0.000534 -0.051442 0.000594 2 H -0.000975 0.001611 0.000543 0.000004 0.000011 -0.000004 3 C 0.002777 0.001475 -0.048942 0.000037 0.049803 -0.005061 4 H -0.000051 0.000024 0.000620 -0.000004 -0.004928 -0.000623 5 H 0.000024 0.001502 -0.004356 0.000498 -0.011696 -0.000276 6 C 0.391767 0.401849 -0.049999 0.000216 -0.015615 0.000072 7 H 0.456564 -0.018346 0.000748 -0.000006 0.000080 0.000000 8 H -0.018346 0.452370 -0.004905 0.000461 0.000491 -0.000002 9 C 0.000748 -0.004905 5.332430 0.405234 0.455130 -0.047818 10 H -0.000006 0.000461 0.405234 0.443709 -0.034365 -0.000965 11 C 0.000080 0.000491 0.455130 -0.034365 5.348050 0.390778 12 H 0.000000 -0.000002 -0.047818 -0.000965 0.390778 0.454858 13 H -0.000003 0.000018 -0.050629 0.001612 0.400806 -0.018442 14 C -0.006146 -0.014195 0.448007 -0.034547 -0.105878 0.002765 15 H -0.000599 -0.000540 -0.048023 -0.000971 0.002774 -0.000051 16 H -0.000604 0.000966 -0.050748 0.001610 0.001498 0.000024 13 14 15 16 1 C -0.004786 -0.048106 0.000762 -0.004753 2 H 0.000501 0.000217 -0.000005 0.000473 3 C -0.012076 -0.014485 0.000064 0.000454 4 H -0.000240 0.000059 0.000000 -0.000002 5 H 0.000768 0.000443 -0.000002 0.000018 6 C 0.000482 0.051406 -0.005806 -0.014285 7 H -0.000003 -0.006146 -0.000599 -0.000604 8 H 0.000018 -0.014195 -0.000540 0.000966 9 C -0.050629 0.448007 -0.048023 -0.050748 10 H 0.001612 -0.034547 -0.000971 0.001610 11 C 0.400806 -0.105878 0.002774 0.001498 12 H -0.018442 0.002765 -0.000051 0.000024 13 H 0.452270 0.001352 0.000025 0.001499 14 C 0.001352 5.357739 0.391513 0.401627 15 H 0.000025 0.391513 0.456241 -0.018382 16 H 0.001499 0.401627 -0.018382 0.452018 Mulliken atomic charges: 1 1 C -0.262623 2 H 0.217002 3 C -0.423985 4 H 0.224316 5 H 0.227352 6 C -0.432968 7 H 0.222868 8 H 0.228063 9 C -0.262281 10 H 0.216941 11 C -0.425496 12 H 0.224151 13 H 0.226844 14 C -0.431771 15 H 0.222999 16 H 0.228587 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045620 3 C 0.027683 6 C 0.017964 9 C -0.045340 11 C 0.025498 14 C 0.019815 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.503450 2 H 0.478562 3 C -0.819386 4 H 0.508218 5 H 0.331404 6 C -0.825202 7 H 0.502356 8 H 0.327817 9 C -0.504625 10 H 0.479302 11 C -0.820542 12 H 0.505887 13 H 0.329889 14 C -0.823636 15 H 0.506020 16 H 0.327385 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024888 2 H 0.000000 3 C 0.020236 4 H 0.000000 5 H 0.000000 6 C 0.004971 7 H 0.000000 8 H 0.000000 9 C -0.025323 10 H 0.000000 11 C 0.015233 12 H 0.000000 13 H 0.000000 14 C 0.009769 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 572.3737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0190 Y= -0.0812 Z= 0.0017 Tot= 0.0834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1595 YY= -36.0699 ZZ= -36.1781 XY= 2.3469 XZ= 2.7086 YZ= -0.6047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6903 YY= 3.3993 ZZ= 3.2911 XY= 2.3469 XZ= 2.7086 YZ= -0.6047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1835 YYY= -0.4771 ZZZ= 0.0139 XYY= 0.0570 XXY= -0.3306 XXZ= 0.1133 XZZ= -0.0137 YZZ= 0.0563 YYZ= -0.0624 XYZ= 0.1439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.5092 YYYY= -308.2001 ZZZZ= -93.1269 XXXY= 11.4782 XXXZ= 13.6382 YYYX= 8.8667 YYYZ= -4.1216 ZZZX= 5.8992 ZZZY= -1.3273 XXYY= -117.4146 XXZZ= -75.8011 YYZZ= -70.4210 XXYZ= -0.1468 YYXZ= 6.1968 ZZXY= 0.8938 N-N= 2.302156373882D+02 E-N=-9.985774672476D+02 KE= 2.310799503959D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.959 2.645 77.879 -1.308 0.209 49.641 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 0.062879766 0.014908820 -0.029351630 2 1 -0.001008235 -0.000840973 0.002360013 3 6 -0.042424284 0.015990755 0.032391555 4 1 0.009589793 -0.001582003 -0.003458847 5 1 0.014831678 -0.002410515 0.001169079 6 6 -0.035134277 -0.035251468 0.014444204 7 1 0.009153494 0.005606527 -0.001888722 8 1 0.016962684 0.006053331 0.003447971 9 6 -0.062274093 -0.015867592 0.029250381 10 1 0.001059889 0.000505511 -0.002431354 11 6 0.034206414 0.037047416 -0.021672697 12 1 -0.009038074 -0.005368911 0.002029483 13 1 -0.013982529 -0.005716904 -0.002928457 14 6 0.043022663 -0.017051558 -0.025218763 15 1 -0.009570991 0.001840693 0.003501736 16 1 -0.018273899 0.002136872 -0.001643952 ------------------------------------------------------------------- Cartesian Forces: Max 0.062879766 RMS 0.021987973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017210537 RMS 0.003669811 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 --- -0.02523 0.00296 0.00594 0.00633 0.00759 Eigenvalues --- 0.00862 0.00923 0.00991 0.01049 0.01152 Eigenvalues --- 0.01184 0.01208 0.01222 0.01226 0.01254 Eigenvalues --- 0.01524 0.01615 0.01806 0.01965 0.02285 Eigenvalues --- 0.03193 0.03345 0.03688 0.04492 0.05810 Eigenvalues --- 0.06351 0.06509 0.08210 0.17230 0.22763 Eigenvalues --- 0.24301 0.26568 0.27379 0.28263 0.28665 Eigenvalues --- 0.29543 0.32059 0.32156 0.32473 0.33558 Eigenvalues --- 0.40421 0.40465 Eigenvectors required to have negative eigenvalues: R21 R12 R22 R24 R15 1 -0.29950 0.29446 -0.18813 -0.18407 0.18273 R13 R17 R14 D16 D13 1 0.17818 0.13663 0.13385 0.13083 0.12898 RFO step: Lambda0=4.327329256D-05 Lambda=-3.05509445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.01256495 RMS(Int)= 0.00063307 Iteration 2 RMS(Cart)= 0.00031588 RMS(Int)= 0.00055226 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00055226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00252 0.00000 0.00500 0.00500 2.02700 R2 2.64826 -0.01721 0.00000 -0.03281 -0.03202 2.61624 R3 2.64826 -0.01550 0.00000 -0.03383 -0.03340 2.61486 R4 5.07785 0.00483 0.00000 0.08876 0.08763 5.16547 R5 4.99531 -0.00206 0.00000 0.02336 0.02285 5.01816 R6 4.78320 0.00406 0.00000 0.08437 0.08379 4.86699 R7 5.05547 -0.00296 0.00000 0.01939 0.01893 5.07441 R8 4.84599 0.00412 0.00000 0.08769 0.08707 4.93306 R9 2.02201 -0.00089 0.00000 0.00164 0.00185 2.02386 R10 2.02201 -0.00016 0.00000 0.00060 0.00083 2.02284 R11 5.02738 -0.00279 0.00000 0.01486 0.01443 5.04181 R12 4.24139 -0.00144 0.00000 -0.06416 -0.06279 4.17859 R13 4.71837 0.00397 0.00000 0.01319 0.01293 4.73130 R14 4.65672 -0.00252 0.00000 -0.02183 -0.02129 4.63543 R15 4.73685 0.00366 0.00000 0.00822 0.00795 4.74480 R16 4.82395 0.00365 0.00000 0.07608 0.07552 4.89947 R17 4.66431 -0.00228 0.00000 -0.02237 -0.02183 4.64248 R18 2.02201 -0.00089 0.00000 0.00152 0.00170 2.02371 R19 2.02201 -0.00118 0.00000 -0.00119 -0.00097 2.02104 R20 5.03272 -0.00243 0.00000 0.02556 0.02515 5.05787 R21 4.18869 -0.00126 0.00000 -0.04053 -0.03929 4.14940 R22 4.72016 0.00335 0.00000 0.01890 0.01882 4.73898 R23 4.51658 -0.00067 0.00000 0.01094 0.01140 4.52798 R24 4.69416 0.00364 0.00000 0.02432 0.02427 4.71843 R25 4.82952 0.00460 0.00000 0.09250 0.09183 4.92135 R26 4.52427 -0.00071 0.00000 0.00855 0.00909 4.53336 R27 2.02201 0.00252 0.00000 0.00501 0.00501 2.02702 R28 2.64826 -0.01708 0.00000 -0.03259 -0.03193 2.61634 R29 2.64826 -0.01541 0.00000 -0.03369 -0.03321 2.61506 R30 2.02201 -0.00104 0.00000 0.00136 0.00159 2.02359 R31 2.02201 -0.00033 0.00000 0.00056 0.00071 2.02272 R32 2.02201 -0.00077 0.00000 0.00174 0.00194 2.02394 R33 2.02201 -0.00130 0.00000 -0.00117 -0.00092 2.02109 A1 2.09440 0.00012 0.00000 -0.00619 -0.00652 2.08788 A2 2.09440 0.00015 0.00000 -0.00470 -0.00494 2.08945 A3 2.16212 -0.00208 0.00000 -0.01091 -0.01085 2.15126 A4 1.85565 0.00074 0.00000 0.00674 0.00652 1.86217 A5 1.44163 0.00073 0.00000 0.01006 0.00991 1.45154 A6 1.89535 0.00032 0.00000 0.00431 0.00405 1.89940 A7 1.48654 0.00053 0.00000 0.00747 0.00733 1.49388 A8 2.09440 -0.00027 0.00000 0.01089 0.00932 2.10371 A9 1.81551 -0.00433 0.00000 -0.03355 -0.03362 1.78189 A10 2.06867 -0.00426 0.00000 -0.04537 -0.04529 2.02338 A11 1.82065 -0.00479 0.00000 -0.02967 -0.02963 1.79102 A12 2.04066 -0.00439 0.00000 -0.03797 -0.03785 2.00281 A13 0.84596 -0.00335 0.00000 -0.02111 -0.02089 0.82507 A14 0.84102 -0.00316 0.00000 -0.02095 -0.02073 0.82028 A15 0.94776 -0.00586 0.00000 -0.01392 -0.01403 0.93373 A16 1.06851 -0.00481 0.00000 -0.01671 -0.01668 1.05183 A17 1.06792 -0.00473 0.00000 -0.01648 -0.01656 1.05136 A18 0.99293 -0.00413 0.00000 -0.01828 -0.01814 0.97479 A19 2.09440 0.00109 0.00000 0.01606 0.01421 2.10861 A20 2.09440 0.00406 0.00000 0.00613 0.00397 2.09836 A21 2.01095 0.00298 0.00000 0.04102 0.04078 2.05173 A22 2.09440 -0.00514 0.00000 -0.02219 -0.02361 2.07078 A23 2.14588 -0.00075 0.00000 0.02640 0.02561 2.17149 A24 1.35717 0.00214 0.00000 0.02694 0.02649 1.38366 A25 1.38908 0.00168 0.00000 0.03131 0.03092 1.42000 A26 1.35506 -0.00120 0.00000 0.01717 0.01707 1.37213 A27 2.00056 -0.00015 0.00000 0.02228 0.02168 2.02224 A28 0.85644 -0.00340 0.00000 -0.00481 -0.00507 0.85137 A29 0.86128 -0.00207 0.00000 -0.00532 -0.00572 0.85557 A30 0.76559 -0.00158 0.00000 -0.00393 -0.00432 0.76128 A31 2.09440 0.00094 0.00000 0.01383 0.01234 2.10674 A32 2.09440 0.00378 0.00000 0.00751 0.00557 2.09996 A33 2.05770 0.00257 0.00000 0.03134 0.03104 2.08874 A34 2.09440 -0.00473 0.00000 -0.02133 -0.02272 2.07168 A35 2.14759 -0.00046 0.00000 0.02178 0.02120 2.16879 A36 1.39381 0.00193 0.00000 0.02259 0.02235 1.41615 A37 1.34979 0.00184 0.00000 0.03126 0.03100 1.38078 A38 1.27466 -0.00021 0.00000 0.02331 0.02331 1.29797 A39 1.96434 0.00007 0.00000 0.02316 0.02265 1.98699 A40 0.85572 -0.00306 0.00000 -0.00726 -0.00745 0.84827 A41 0.87125 -0.00213 0.00000 -0.00923 -0.00955 0.86170 A42 0.77659 -0.00182 0.00000 -0.00765 -0.00795 0.76864 A43 0.84276 -0.00323 0.00000 -0.01998 -0.01981 0.82296 A44 0.84232 -0.00321 0.00000 -0.02144 -0.02121 0.82112 A45 2.16624 -0.00209 0.00000 -0.01129 -0.01123 2.15501 A46 0.94688 -0.00588 0.00000 -0.01379 -0.01390 0.93298 A47 1.06634 -0.00480 0.00000 -0.01618 -0.01618 1.05017 A48 1.85741 0.00076 0.00000 0.00673 0.00654 1.86394 A49 1.82790 -0.00492 0.00000 -0.03145 -0.03147 1.79643 A50 1.06629 -0.00468 0.00000 -0.01600 -0.01607 1.05022 A51 0.99029 -0.00407 0.00000 -0.01738 -0.01728 0.97300 A52 1.44638 0.00066 0.00000 0.00931 0.00919 1.45557 A53 2.04640 -0.00445 0.00000 -0.03931 -0.03925 2.00715 A54 1.90048 0.00031 0.00000 0.00354 0.00330 1.90378 A55 1.80426 -0.00419 0.00000 -0.03083 -0.03088 1.77338 A56 1.48983 0.00054 0.00000 0.00730 0.00717 1.49700 A57 2.05632 -0.00410 0.00000 -0.04237 -0.04228 2.01403 A58 2.09440 0.00008 0.00000 -0.00637 -0.00667 2.08773 A59 2.09440 0.00019 0.00000 -0.00468 -0.00492 2.08947 A60 2.09440 -0.00027 0.00000 0.01105 0.00947 2.10386 A61 0.85837 -0.00348 0.00000 -0.00539 -0.00561 0.85276 A62 0.86426 -0.00211 0.00000 -0.00586 -0.00625 0.85801 A63 2.13971 -0.00068 0.00000 0.02815 0.02739 2.16710 A64 0.76332 -0.00154 0.00000 -0.00362 -0.00397 0.75935 A65 2.02333 0.00278 0.00000 0.03805 0.03782 2.06115 A66 1.34868 0.00229 0.00000 0.02920 0.02878 1.37745 A67 1.35211 -0.00125 0.00000 0.01735 0.01728 1.36939 A68 1.37998 0.00179 0.00000 0.03362 0.03325 1.41323 A69 1.99570 -0.00023 0.00000 0.02256 0.02200 2.01770 A70 2.09440 0.00115 0.00000 0.01640 0.01454 2.10893 A71 2.09440 0.00382 0.00000 0.00482 0.00278 2.09718 A72 2.09440 -0.00497 0.00000 -0.02122 -0.02272 2.07167 A73 0.85526 -0.00304 0.00000 -0.00706 -0.00725 0.84801 A74 0.86791 -0.00206 0.00000 -0.00831 -0.00865 0.85926 A75 2.15903 -0.00058 0.00000 0.01957 0.01895 2.17798 A76 0.77858 -0.00185 0.00000 -0.00808 -0.00839 0.77019 A77 2.05018 0.00268 0.00000 0.03337 0.03309 2.08327 A78 1.40590 0.00179 0.00000 0.02010 0.01983 1.42573 A79 1.26916 -0.00014 0.00000 0.02492 0.02486 1.29402 A80 1.36384 0.00167 0.00000 0.02827 0.02799 1.39183 A81 1.95952 0.00015 0.00000 0.02456 0.02401 1.98353 A82 2.09440 0.00089 0.00000 0.01370 0.01221 2.10661 A83 2.09440 0.00383 0.00000 0.00754 0.00557 2.09997 A84 2.09440 -0.00472 0.00000 -0.02124 -0.02267 2.07173 D1 0.00000 -0.00459 0.00000 -0.07168 -0.07192 -0.07192 D2 3.14159 0.00244 0.00000 0.04117 0.04142 -3.10018 D3 1.57212 0.00031 0.00000 -0.00678 -0.00630 1.56582 D4 3.14159 0.00051 0.00000 -0.00162 -0.00139 3.14020 D5 0.00000 0.00755 0.00000 0.11122 0.11195 0.11195 D6 -1.56948 0.00542 0.00000 0.06327 0.06423 -1.50525 D7 -2.12198 -0.00150 0.00000 -0.04549 -0.04612 -2.16811 D8 1.01961 0.00554 0.00000 0.06736 0.06721 1.08682 D9 -0.54987 0.00341 0.00000 0.01941 0.01950 -0.53037 D10 -1.77544 -0.00239 0.00000 -0.04561 -0.04646 -1.82190 D11 1.36615 0.00464 0.00000 0.06723 0.06687 1.43303 D12 -0.20332 0.00251 0.00000 0.01928 0.01916 -0.18416 D13 0.00000 0.00475 0.00000 0.06224 0.06246 0.06246 D14 3.14159 -0.00283 0.00000 -0.04402 -0.04414 3.09746 D15 -1.64649 0.00013 0.00000 0.00574 0.00552 -1.64097 D16 3.14159 -0.00035 0.00000 -0.00782 -0.00813 3.13346 D17 0.00000 -0.00793 0.00000 -0.11407 -0.11473 -0.11473 D18 1.49511 -0.00497 0.00000 -0.06431 -0.06507 1.43003 D19 2.07398 0.00198 0.00000 0.04445 0.04486 2.11885 D20 -1.06761 -0.00560 0.00000 -0.06181 -0.06173 -1.12934 D21 0.42750 -0.00264 0.00000 -0.01205 -0.01208 0.41542 D22 1.69750 0.00294 0.00000 0.04795 0.04831 1.74581 D23 -1.44410 -0.00464 0.00000 -0.05831 -0.05828 -1.50238 D24 0.05101 -0.00168 0.00000 -0.00854 -0.00863 0.04238 D25 -2.45113 -0.00081 0.00000 0.00336 0.00341 -2.44772 D26 2.45176 0.00068 0.00000 -0.00056 -0.00072 2.45103 D27 -3.08679 -0.00007 0.00000 -0.00219 -0.00223 -3.08902 D28 -1.81089 -0.00165 0.00000 0.00743 0.00761 -1.80328 D29 3.09200 -0.00016 0.00000 0.00351 0.00348 3.09548 D30 -2.44655 -0.00091 0.00000 0.00187 0.00197 -2.44458 D31 3.08936 -0.00014 0.00000 0.00438 0.00432 3.09367 D32 1.70906 0.00135 0.00000 0.00046 0.00018 1.70924 D33 2.45370 0.00061 0.00000 -0.00117 -0.00133 2.45237 D34 -1.50665 0.00084 0.00000 0.00789 0.00779 -1.49886 D35 -2.53292 0.00031 0.00000 0.00753 0.00760 -2.52532 D36 -1.96262 0.00186 0.00000 0.01566 0.01568 -1.94694 D37 2.54663 0.00298 0.00000 0.02658 0.02656 2.57318 D38 1.52036 0.00245 0.00000 0.02622 0.02636 1.54673 D39 2.09066 0.00400 0.00000 0.03435 0.03444 2.12511 D40 3.00565 0.00183 0.00000 0.00921 0.00937 3.01502 D41 1.97938 0.00131 0.00000 0.00884 0.00918 1.98856 D42 2.54968 0.00285 0.00000 0.01698 0.01726 2.56694 D43 -2.81351 0.00284 0.00000 0.01065 0.01071 -2.80280 D44 2.44341 0.00231 0.00000 0.01028 0.01052 2.45393 D45 3.01371 0.00385 0.00000 0.01842 0.01860 3.03230 D46 1.47626 -0.00034 0.00000 -0.00432 -0.00417 1.47209 D47 2.52362 -0.00043 0.00000 -0.00805 -0.00806 2.51555 D48 2.04759 -0.00147 0.00000 -0.01591 -0.01591 2.03168 D49 -2.55746 -0.00275 0.00000 -0.03051 -0.03029 -2.58775 D50 -1.51010 -0.00284 0.00000 -0.03425 -0.03419 -1.54429 D51 -1.98612 -0.00387 0.00000 -0.04210 -0.04203 -2.02815 D52 -3.11246 -0.00110 0.00000 -0.00227 -0.00224 -3.11470 D53 -2.06510 -0.00119 0.00000 -0.00601 -0.00614 -2.07124 D54 -2.54112 -0.00222 0.00000 -0.01386 -0.01399 -2.55511 D55 2.69995 -0.00228 0.00000 -0.00377 -0.00374 2.69622 D56 -2.53587 -0.00237 0.00000 -0.00751 -0.00763 -2.54350 D57 -3.01189 -0.00341 0.00000 -0.01536 -0.01548 -3.02737 D58 2.54589 0.00286 0.00000 0.01734 0.01766 2.56356 D59 3.01305 0.00384 0.00000 0.01785 0.01810 3.03115 D60 -1.96136 0.00184 0.00000 0.01511 0.01517 -1.94618 D61 2.08679 0.00404 0.00000 0.03511 0.03520 2.12199 D62 3.00501 0.00181 0.00000 0.00932 0.00946 3.01447 D63 -2.81101 0.00280 0.00000 0.00983 0.00989 -2.80112 D64 -1.50224 0.00079 0.00000 0.00710 0.00696 -1.49527 D65 2.54590 0.00299 0.00000 0.02710 0.02699 2.57290 D66 1.97315 0.00136 0.00000 0.00990 0.01025 1.98340 D67 2.44031 0.00235 0.00000 0.01041 0.01068 2.45099 D68 -2.53410 0.00034 0.00000 0.00767 0.00776 -2.52634 D69 1.51404 0.00254 0.00000 0.02767 0.02778 1.54183 D70 -2.09283 0.00211 0.00000 0.00287 0.00317 -2.08966 D71 -0.91103 -0.00244 0.00000 0.00514 0.00449 -0.90653 D72 -2.54514 -0.00220 0.00000 -0.01303 -0.01312 -2.55826 D73 -3.01289 -0.00345 0.00000 -0.01520 -0.01529 -3.02818 D74 2.04510 -0.00143 0.00000 -0.01554 -0.01554 2.02956 D75 -1.99272 -0.00379 0.00000 -0.04054 -0.04048 -2.03320 D76 -3.11276 -0.00111 0.00000 -0.00230 -0.00227 -3.11503 D77 2.70267 -0.00236 0.00000 -0.00447 -0.00443 2.69824 D78 1.47747 -0.00035 0.00000 -0.00481 -0.00469 1.47279 D79 -2.56034 -0.00271 0.00000 -0.02981 -0.02962 -2.58996 D80 -2.07013 -0.00115 0.00000 -0.00491 -0.00503 -2.07516 D81 -2.53788 -0.00240 0.00000 -0.00708 -0.00719 -2.54508 D82 2.52011 -0.00039 0.00000 -0.00742 -0.00745 2.51266 D83 -1.51771 -0.00275 0.00000 -0.03242 -0.03238 -1.55009 D84 2.02191 -0.00212 0.00000 -0.00250 -0.00282 2.01909 D85 0.99260 0.00189 0.00000 -0.00846 -0.00786 0.98474 D86 -0.55081 0.00348 0.00000 0.01981 0.01994 -0.53086 D87 -2.11946 -0.00154 0.00000 -0.04664 -0.04724 -2.16670 D88 1.02214 0.00538 0.00000 0.06593 0.06574 1.08787 D89 -0.20254 0.00258 0.00000 0.01908 0.01905 -0.18349 D90 -1.77118 -0.00244 0.00000 -0.04737 -0.04814 -1.81932 D91 1.37041 0.00448 0.00000 0.06520 0.06484 1.43525 D92 1.56865 0.00049 0.00000 -0.00490 -0.00441 1.56423 D93 0.00000 -0.00453 0.00000 -0.07135 -0.07160 -0.07160 D94 3.14159 0.00239 0.00000 0.04122 0.04138 -3.10021 D95 -1.57295 0.00557 0.00000 0.06475 0.06571 -1.50723 D96 3.14159 0.00055 0.00000 -0.00170 -0.00147 3.14012 D97 0.00000 0.00747 0.00000 0.11087 0.11151 0.11151 D98 0.42471 -0.00261 0.00000 -0.01187 -0.01182 0.41289 D99 2.08211 0.00188 0.00000 0.04272 0.04320 2.12531 D100 -1.05948 -0.00567 0.00000 -0.06434 -0.06422 -1.12370 D101 0.04998 -0.00168 0.00000 -0.00871 -0.00871 0.04128 D102 1.70739 0.00281 0.00000 0.04588 0.04631 1.75370 D103 -1.43420 -0.00474 0.00000 -0.06118 -0.06111 -1.49531 D104 -1.65741 0.00025 0.00000 0.00769 0.00748 -1.64992 D105 0.00000 0.00475 0.00000 0.06228 0.06250 0.06250 D106 3.14159 -0.00281 0.00000 -0.04478 -0.04492 3.09667 D107 1.48419 -0.00483 0.00000 -0.06196 -0.06271 1.42147 D108 3.14159 -0.00033 0.00000 -0.00738 -0.00770 3.13389 D109 0.00000 -0.00788 0.00000 -0.11443 -0.11512 -0.11512 Item Value Threshold Converged? Maximum Force 0.017211 0.000450 NO RMS Force 0.003670 0.000300 NO Maximum Displacement 0.063503 0.001800 NO RMS Displacement 0.012661 0.001200 NO Predicted change in Energy=-1.730509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443687 -0.086551 0.598287 2 1 0 0.411363 -0.334188 1.641454 3 6 0 0.592793 -1.093660 -0.339911 4 1 0 0.741952 -2.109518 -0.035302 5 1 0 0.664327 -0.854236 -1.380775 6 6 0 0.252899 1.224272 0.198240 7 1 0 0.129844 2.004365 0.921522 8 1 0 0.323126 1.488893 -0.835611 9 6 0 -1.771291 -0.049803 -1.003049 10 1 0 -1.736775 0.151658 -2.056046 11 6 0 -1.594163 -1.345372 -0.548097 12 1 0 -1.488132 -2.159019 -1.236162 13 1 0 -1.664581 -1.562448 0.497670 14 6 0 -1.909421 0.996944 -0.108498 15 1 0 -2.039535 2.001058 -0.457668 16 1 0 -1.986180 0.803978 0.940661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072644 0.000000 3 C 1.384456 2.129676 0.000000 4 H 2.140745 2.464263 1.070981 0.000000 5 H 2.134176 3.077061 1.070439 1.841754 0.000000 6 C 1.383725 2.129970 2.403735 3.377553 2.642490 7 H 2.138904 2.463004 3.376877 4.267812 3.709156 8 H 2.133688 3.076892 2.643487 3.710050 2.429789 9 C 2.733451 3.440675 2.668011 3.390479 2.592686 10 H 3.443347 4.303725 3.150052 3.916684 2.689443 11 C 2.655496 3.136679 2.211216 2.510839 2.456694 12 H 3.375241 3.901123 2.503699 2.533337 2.521201 13 H 2.575498 2.669533 2.452966 2.524826 3.074725 14 C 2.685261 3.196917 3.268831 4.084757 3.416099 15 H 3.411677 3.983288 4.064517 4.981154 4.039269 16 H 2.610463 2.744949 3.448477 4.108974 3.894088 6 7 8 9 10 6 C 0.000000 7 H 1.070899 0.000000 8 H 1.069488 1.841354 0.000000 9 C 2.676510 3.396747 2.604266 0.000000 10 H 3.192351 3.972744 2.742416 1.072651 0.000000 11 C 3.251419 4.043849 3.433907 1.384505 2.129636 12 H 4.066369 4.960566 4.092476 2.140867 2.464399 13 H 3.395909 4.015192 3.878054 2.133457 3.076498 14 C 2.195767 2.496886 2.398952 1.383828 2.130084 15 H 2.507761 2.570676 2.446900 2.139024 2.463078 16 H 2.396103 2.432869 2.992849 2.133806 3.077008 11 12 13 14 15 11 C 0.000000 12 H 1.070840 0.000000 13 H 1.070378 1.842066 0.000000 14 C 2.403972 3.377753 2.641567 0.000000 15 H 3.377148 4.268060 3.708347 1.071024 0.000000 16 H 2.643820 3.710251 2.428917 1.069515 1.841513 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 -1.315251 0.101240 -0.355209 2 1 0 -1.651112 0.108064 -1.373892 3 6 0 -1.164408 -1.104830 0.307633 4 1 0 -1.440922 -2.027019 -0.161525 5 1 0 -0.866398 -1.121188 1.335622 6 6 0 -0.957624 1.289461 0.257104 7 1 0 -1.066190 2.223265 -0.255778 8 1 0 -0.660006 1.299275 1.284301 9 6 0 1.315085 -0.120860 0.354551 10 1 0 1.650818 -0.174926 1.371872 11 6 0 0.951891 -1.280628 -0.308686 12 1 0 1.063284 -2.237795 0.158349 13 1 0 0.651850 -1.241488 -1.335405 14 6 0 1.170180 1.112819 -0.255383 15 1 0 1.443761 2.012105 0.257970 16 1 0 0.875680 1.176495 -1.281579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389309 3.9394550 2.4757052 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0849912114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.592207526 A.U. after 14 cycles Convg = 0.4435D-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 0.048006638 0.009546864 -0.012128841 2 1 -0.000654378 -0.000353546 0.001014786 3 6 -0.033856238 0.003168234 0.016339932 4 1 0.007528531 -0.000633074 -0.002086439 5 1 0.012368315 -0.001769516 0.001120056 6 6 -0.030187601 -0.016609831 0.008001584 7 1 0.007334201 0.003777593 -0.001239805 8 1 0.014130489 0.004817168 0.002303090 9 6 -0.047682713 -0.009624439 0.012093991 10 1 0.000684204 0.000322631 -0.001022773 11 6 0.030476858 0.017571501 -0.012213492 12 1 -0.007325459 -0.003496307 0.001223775 13 1 -0.011725128 -0.004613279 -0.002445752 14 6 0.033463230 -0.004383410 -0.012291466 15 1 -0.007465288 0.000883339 0.002304382 16 1 -0.015095659 0.001396072 -0.000973027 ------------------------------------------------------------------- Cartesian Forces: Max 0.048006638 RMS 0.015445635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006341960 RMS 0.002054752 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 --- -0.02522 0.00296 0.00594 0.00628 0.00763 Eigenvalues --- 0.00861 0.00923 0.00974 0.01048 0.01152 Eigenvalues --- 0.01184 0.01207 0.01221 0.01234 0.01253 Eigenvalues --- 0.01522 0.01614 0.01805 0.01964 0.02255 Eigenvalues --- 0.03189 0.03342 0.03685 0.04463 0.05798 Eigenvalues --- 0.06336 0.06493 0.08198 0.17209 0.22753 Eigenvalues --- 0.24287 0.26583 0.27367 0.28251 0.28628 Eigenvalues --- 0.29587 0.32044 0.32139 0.32452 0.33576 Eigenvalues --- 0.40421 0.40464 Eigenvectors required to have negative eigenvalues: R21 R12 R22 R24 R15 1 -0.29962 0.29521 -0.18914 -0.18501 0.18411 R13 R17 R14 D16 D13 1 0.17959 0.13772 0.13489 0.13016 0.12786 RFO step: Lambda0=4.414441455D-06 Lambda=-2.09099343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.01207618 RMS(Int)= 0.00062515 Iteration 2 RMS(Cart)= 0.00031196 RMS(Int)= 0.00054852 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00054852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02700 0.00109 0.00000 0.00240 0.00240 2.02941 R2 2.61624 -0.00634 0.00000 -0.00865 -0.00796 2.60828 R3 2.61486 -0.00556 0.00000 -0.00821 -0.00780 2.60706 R4 5.16547 0.00425 0.00000 0.08899 0.08839 5.25386 R5 5.01816 0.00021 0.00000 0.02324 0.02279 5.04095 R6 4.86699 0.00391 0.00000 0.08730 0.08717 4.95416 R7 5.07441 -0.00031 0.00000 0.01611 0.01562 5.09003 R8 4.93306 0.00408 0.00000 0.09088 0.09074 5.02379 R9 2.02386 -0.00018 0.00000 0.00176 0.00202 2.02588 R10 2.02284 0.00004 0.00000 0.00086 0.00113 2.02397 R11 5.04181 -0.00028 0.00000 0.01533 0.01490 5.05671 R12 4.17859 -0.00204 0.00000 -0.07207 -0.07142 4.10718 R13 4.73130 0.00181 0.00000 0.00466 0.00441 4.73571 R14 4.63543 -0.00134 0.00000 -0.01809 -0.01790 4.61754 R15 4.74480 0.00156 0.00000 -0.00053 -0.00080 4.74399 R16 4.89947 0.00354 0.00000 0.07841 0.07833 4.97780 R17 4.64248 -0.00128 0.00000 -0.01918 -0.01895 4.62353 R18 2.02371 -0.00018 0.00000 0.00177 0.00202 2.02572 R19 2.02104 -0.00036 0.00000 0.00046 0.00081 2.02185 R20 5.05787 0.00004 0.00000 0.02201 0.02158 5.07945 R21 4.14940 -0.00178 0.00000 -0.05956 -0.05896 4.09044 R22 4.73898 0.00149 0.00000 0.00375 0.00360 4.74258 R23 4.52798 0.00001 0.00000 0.01113 0.01130 4.53927 R24 4.71843 0.00176 0.00000 0.00992 0.00978 4.72821 R25 4.92135 0.00438 0.00000 0.09538 0.09518 5.01653 R26 4.53336 -0.00006 0.00000 0.00880 0.00900 4.54236 R27 2.02702 0.00109 0.00000 0.00241 0.00241 2.02943 R28 2.61634 -0.00628 0.00000 -0.00862 -0.00805 2.60828 R29 2.61506 -0.00554 0.00000 -0.00820 -0.00772 2.60734 R30 2.02359 -0.00024 0.00000 0.00171 0.00198 2.02558 R31 2.02272 -0.00002 0.00000 0.00086 0.00108 2.02381 R32 2.02394 -0.00014 0.00000 0.00181 0.00206 2.02600 R33 2.02109 -0.00041 0.00000 0.00053 0.00092 2.02201 A1 2.08788 -0.00021 0.00000 -0.00513 -0.00535 2.08253 A2 2.08945 -0.00016 0.00000 -0.00427 -0.00445 2.08500 A3 2.15126 -0.00095 0.00000 -0.00609 -0.00619 2.14508 A4 1.86217 0.00045 0.00000 0.00804 0.00783 1.87000 A5 1.45154 0.00056 0.00000 0.01174 0.01164 1.46318 A6 1.89940 0.00022 0.00000 0.00506 0.00481 1.90421 A7 1.49388 0.00040 0.00000 0.00808 0.00803 1.50191 A8 2.10371 0.00013 0.00000 0.00502 0.00315 2.10687 A9 1.78189 -0.00238 0.00000 -0.03098 -0.03104 1.75085 A10 2.02338 -0.00269 0.00000 -0.04421 -0.04423 1.97914 A11 1.79102 -0.00251 0.00000 -0.02920 -0.02918 1.76184 A12 2.00281 -0.00260 0.00000 -0.03840 -0.03837 1.96444 A13 0.82507 -0.00166 0.00000 -0.01731 -0.01728 0.80779 A14 0.82028 -0.00157 0.00000 -0.01705 -0.01707 0.80322 A15 0.93373 -0.00223 0.00000 -0.00570 -0.00592 0.92781 A16 1.05183 -0.00195 0.00000 -0.01116 -0.01130 1.04053 A17 1.05136 -0.00191 0.00000 -0.01031 -0.01053 1.04083 A18 0.97479 -0.00172 0.00000 -0.01404 -0.01409 0.96070 A19 2.10861 0.00072 0.00000 0.00600 0.00400 2.11261 A20 2.09836 0.00130 0.00000 -0.00099 -0.00323 2.09514 A21 2.05173 0.00221 0.00000 0.04023 0.03999 2.09172 A22 2.07078 -0.00256 0.00000 -0.01646 -0.01817 2.05261 A23 2.17149 0.00045 0.00000 0.03094 0.03049 2.20197 A24 1.38366 0.00141 0.00000 0.03031 0.03014 1.41380 A25 1.42000 0.00142 0.00000 0.03057 0.03051 1.45051 A26 1.37213 0.00004 0.00000 0.02195 0.02205 1.39417 A27 2.02224 0.00046 0.00000 0.02721 0.02690 2.04914 A28 0.85137 -0.00125 0.00000 -0.00189 -0.00217 0.84920 A29 0.85557 -0.00085 0.00000 -0.00236 -0.00275 0.85282 A30 0.76128 -0.00069 0.00000 -0.00230 -0.00267 0.75861 A31 2.10674 0.00062 0.00000 0.00458 0.00272 2.10946 A32 2.09996 0.00123 0.00000 -0.00010 -0.00242 2.09754 A33 2.08874 0.00185 0.00000 0.03282 0.03255 2.12129 A34 2.07168 -0.00238 0.00000 -0.01537 -0.01727 2.05441 A35 2.16879 0.00058 0.00000 0.02941 0.02907 2.19787 A36 1.41615 0.00130 0.00000 0.02735 0.02735 1.44350 A37 1.38078 0.00156 0.00000 0.03340 0.03341 1.41419 A38 1.29797 0.00068 0.00000 0.03189 0.03205 1.33002 A39 1.98699 0.00073 0.00000 0.03279 0.03250 2.01949 A40 0.84827 -0.00112 0.00000 -0.00280 -0.00307 0.84520 A41 0.86170 -0.00092 0.00000 -0.00515 -0.00554 0.85616 A42 0.76864 -0.00083 0.00000 -0.00444 -0.00479 0.76385 A43 0.82296 -0.00160 0.00000 -0.01644 -0.01644 0.80652 A44 0.82112 -0.00159 0.00000 -0.01740 -0.01740 0.80372 A45 2.15501 -0.00097 0.00000 -0.00660 -0.00669 2.14832 A46 0.93298 -0.00223 0.00000 -0.00553 -0.00575 0.92723 A47 1.05017 -0.00193 0.00000 -0.01056 -0.01073 1.03944 A48 1.86394 0.00046 0.00000 0.00798 0.00780 1.87174 A49 1.79643 -0.00262 0.00000 -0.03105 -0.03107 1.76536 A50 1.05022 -0.00188 0.00000 -0.00996 -0.01017 1.04005 A51 0.97300 -0.00168 0.00000 -0.01326 -0.01334 0.95967 A52 1.45557 0.00052 0.00000 0.01101 0.01092 1.46649 A53 2.00715 -0.00268 0.00000 -0.03994 -0.03993 1.96722 A54 1.90378 0.00019 0.00000 0.00415 0.00393 1.90770 A55 1.77338 -0.00224 0.00000 -0.02824 -0.02829 1.74509 A56 1.49700 0.00040 0.00000 0.00774 0.00768 1.50468 A57 2.01403 -0.00254 0.00000 -0.04114 -0.04116 1.97287 A58 2.08773 -0.00023 0.00000 -0.00509 -0.00529 2.08243 A59 2.08947 -0.00015 0.00000 -0.00430 -0.00447 2.08500 A60 2.10386 0.00014 0.00000 0.00505 0.00318 2.10704 A61 0.85276 -0.00129 0.00000 -0.00232 -0.00258 0.85018 A62 0.85801 -0.00089 0.00000 -0.00301 -0.00341 0.85461 A63 2.16710 0.00053 0.00000 0.03288 0.03245 2.19955 A64 0.75935 -0.00067 0.00000 -0.00181 -0.00216 0.75719 A65 2.06115 0.00205 0.00000 0.03733 0.03710 2.09825 A66 1.37745 0.00153 0.00000 0.03268 0.03253 1.40998 A67 1.36939 0.00004 0.00000 0.02222 0.02232 1.39171 A68 1.41323 0.00152 0.00000 0.03318 0.03313 1.44636 A69 2.01770 0.00045 0.00000 0.02782 0.02752 2.04522 A70 2.10893 0.00075 0.00000 0.00613 0.00413 2.11307 A71 2.09718 0.00120 0.00000 -0.00142 -0.00357 2.09360 A72 2.07167 -0.00248 0.00000 -0.01613 -0.01793 2.05374 A73 0.84801 -0.00111 0.00000 -0.00268 -0.00295 0.84505 A74 0.85926 -0.00087 0.00000 -0.00422 -0.00462 0.85464 A75 2.17798 0.00047 0.00000 0.02680 0.02643 2.20441 A76 0.77019 -0.00085 0.00000 -0.00491 -0.00527 0.76493 A77 2.08327 0.00196 0.00000 0.03484 0.03458 2.11785 A78 1.42573 0.00117 0.00000 0.02453 0.02449 1.45023 A79 1.29402 0.00075 0.00000 0.03347 0.03360 1.32761 A80 1.39183 0.00140 0.00000 0.03005 0.03005 1.42187 A81 1.98353 0.00079 0.00000 0.03415 0.03386 2.01739 A82 2.10661 0.00060 0.00000 0.00462 0.00278 2.10939 A83 2.09997 0.00124 0.00000 -0.00027 -0.00267 2.09730 A84 2.07173 -0.00237 0.00000 -0.01537 -0.01727 2.05446 D1 -0.07192 -0.00366 0.00000 -0.07289 -0.07287 -0.14479 D2 -3.10018 0.00208 0.00000 0.04717 0.04717 -3.05301 D3 1.56582 -0.00004 0.00000 -0.00485 -0.00442 1.56139 D4 3.14020 0.00027 0.00000 -0.00073 -0.00055 3.13965 D5 0.11195 0.00601 0.00000 0.11933 0.11949 0.23144 D6 -1.50525 0.00389 0.00000 0.06731 0.06789 -1.43735 D7 -2.16811 -0.00197 0.00000 -0.05222 -0.05242 -2.22053 D8 1.08682 0.00377 0.00000 0.06783 0.06762 1.15444 D9 -0.53037 0.00165 0.00000 0.01582 0.01602 -0.51435 D10 -1.82190 -0.00227 0.00000 -0.05085 -0.05132 -1.87322 D11 1.43303 0.00347 0.00000 0.06920 0.06872 1.50175 D12 -0.18416 0.00135 0.00000 0.01718 0.01712 -0.16704 D13 0.06246 0.00363 0.00000 0.06818 0.06816 0.13062 D14 3.09746 -0.00237 0.00000 -0.05310 -0.05303 3.04443 D15 -1.64097 0.00024 0.00000 0.00652 0.00630 -1.63467 D16 3.13346 -0.00031 0.00000 -0.00409 -0.00430 3.12916 D17 -0.11473 -0.00631 0.00000 -0.12537 -0.12548 -0.24021 D18 1.43003 -0.00370 0.00000 -0.06574 -0.06616 1.36387 D19 2.11885 0.00219 0.00000 0.05378 0.05389 2.17274 D20 -1.12934 -0.00380 0.00000 -0.06750 -0.06729 -1.19663 D21 0.41542 -0.00119 0.00000 -0.00788 -0.00797 0.40745 D22 1.74581 0.00261 0.00000 0.05674 0.05681 1.80262 D23 -1.50238 -0.00338 0.00000 -0.06454 -0.06437 -1.56675 D24 0.04238 -0.00077 0.00000 -0.00492 -0.00505 0.03733 D25 -2.44772 -0.00009 0.00000 0.00362 0.00366 -2.44406 D26 2.45103 0.00008 0.00000 -0.00166 -0.00180 2.44924 D27 -3.08902 -0.00010 0.00000 -0.00377 -0.00381 -3.09284 D28 -1.80328 -0.00015 0.00000 0.00973 0.00988 -1.79340 D29 3.09548 0.00002 0.00000 0.00445 0.00442 3.09990 D30 -2.44458 -0.00016 0.00000 0.00234 0.00241 -2.44217 D31 3.09367 0.00006 0.00000 0.00525 0.00520 3.09888 D32 1.70924 0.00023 0.00000 -0.00003 -0.00025 1.70899 D33 2.45237 0.00004 0.00000 -0.00214 -0.00227 2.45010 D34 -1.49886 0.00050 0.00000 0.00805 0.00797 -1.49089 D35 -2.52532 0.00039 0.00000 0.00799 0.00808 -2.51724 D36 -1.94694 0.00113 0.00000 0.00985 0.00984 -1.93710 D37 2.57318 0.00182 0.00000 0.02475 0.02478 2.59796 D38 1.54673 0.00171 0.00000 0.02470 0.02489 1.57161 D39 2.12511 0.00245 0.00000 0.02655 0.02665 2.15176 D40 3.01502 0.00089 0.00000 0.00819 0.00834 3.02336 D41 1.98856 0.00077 0.00000 0.00813 0.00844 1.99701 D42 2.56694 0.00152 0.00000 0.00998 0.01021 2.57715 D43 -2.80280 0.00121 0.00000 0.00863 0.00864 -2.79416 D44 2.45393 0.00110 0.00000 0.00858 0.00875 2.46268 D45 3.03230 0.00184 0.00000 0.01043 0.01052 3.04282 D46 1.47209 -0.00024 0.00000 -0.00531 -0.00518 1.46691 D47 2.51555 -0.00046 0.00000 -0.00878 -0.00883 2.50672 D48 2.03168 -0.00101 0.00000 -0.01263 -0.01260 2.01908 D49 -2.58775 -0.00177 0.00000 -0.02706 -0.02694 -2.61468 D50 -1.54429 -0.00200 0.00000 -0.03054 -0.03059 -1.57487 D51 -2.02815 -0.00255 0.00000 -0.03439 -0.03436 -2.06251 D52 -3.11470 -0.00038 0.00000 -0.00009 -0.00011 -3.11482 D53 -2.07124 -0.00060 0.00000 -0.00357 -0.00376 -2.07501 D54 -2.55511 -0.00116 0.00000 -0.00742 -0.00753 -2.56264 D55 2.69622 -0.00077 0.00000 0.00022 0.00025 2.69647 D56 -2.54350 -0.00099 0.00000 -0.00326 -0.00340 -2.54691 D57 -3.02737 -0.00155 0.00000 -0.00711 -0.00717 -3.03455 D58 2.56356 0.00154 0.00000 0.01052 0.01079 2.57434 D59 3.03115 0.00183 0.00000 0.01003 0.01019 3.04134 D60 -1.94618 0.00111 0.00000 0.00932 0.00936 -1.93682 D61 2.12199 0.00249 0.00000 0.02730 0.02740 2.14939 D62 3.01447 0.00088 0.00000 0.00828 0.00841 3.02287 D63 -2.80112 0.00118 0.00000 0.00780 0.00781 -2.79331 D64 -1.49527 0.00046 0.00000 0.00709 0.00698 -1.48830 D65 2.57290 0.00183 0.00000 0.02506 0.02502 2.59792 D66 1.98340 0.00083 0.00000 0.00943 0.00975 1.99315 D67 2.45099 0.00112 0.00000 0.00895 0.00916 2.46015 D68 -2.52634 0.00041 0.00000 0.00824 0.00833 -2.51802 D69 1.54183 0.00178 0.00000 0.02621 0.02637 1.56819 D70 -2.08966 0.00088 0.00000 -0.00005 0.00018 -2.08948 D71 -0.90653 -0.00082 0.00000 0.01062 0.01015 -0.89638 D72 -2.55826 -0.00112 0.00000 -0.00635 -0.00644 -2.56470 D73 -3.02818 -0.00155 0.00000 -0.00674 -0.00678 -3.03496 D74 2.02956 -0.00099 0.00000 -0.01216 -0.01212 2.01743 D75 -2.03320 -0.00248 0.00000 -0.03267 -0.03265 -2.06584 D76 -3.11503 -0.00038 0.00000 -0.00001 -0.00003 -3.11505 D77 2.69824 -0.00081 0.00000 -0.00040 -0.00037 2.69787 D78 1.47279 -0.00026 0.00000 -0.00581 -0.00571 1.46708 D79 -2.58996 -0.00175 0.00000 -0.02633 -0.02624 -2.61620 D80 -2.07516 -0.00055 0.00000 -0.00229 -0.00247 -2.07763 D81 -2.54508 -0.00098 0.00000 -0.00268 -0.00282 -2.54789 D82 2.51266 -0.00042 0.00000 -0.00809 -0.00816 2.50450 D83 -1.55009 -0.00191 0.00000 -0.02861 -0.02868 -1.57878 D84 2.01909 -0.00083 0.00000 0.00320 0.00294 2.02203 D85 0.98474 0.00042 0.00000 -0.01778 -0.01737 0.96737 D86 -0.53086 0.00170 0.00000 0.01615 0.01640 -0.51446 D87 -2.16670 -0.00201 0.00000 -0.05343 -0.05360 -2.22030 D88 1.08787 0.00366 0.00000 0.06659 0.06638 1.15425 D89 -0.18349 0.00139 0.00000 0.01693 0.01696 -0.16653 D90 -1.81932 -0.00232 0.00000 -0.05265 -0.05304 -1.87236 D91 1.43525 0.00335 0.00000 0.06738 0.06694 1.50219 D92 1.56423 0.00008 0.00000 -0.00331 -0.00288 1.56135 D93 -0.07160 -0.00362 0.00000 -0.07289 -0.07288 -0.14448 D94 -3.10021 0.00204 0.00000 0.04714 0.04710 -3.05312 D95 -1.50723 0.00400 0.00000 0.06856 0.06914 -1.43809 D96 3.14012 0.00029 0.00000 -0.00102 -0.00086 3.13926 D97 0.11151 0.00596 0.00000 0.11900 0.11912 0.23063 D98 0.41289 -0.00117 0.00000 -0.00756 -0.00757 0.40532 D99 2.12531 0.00211 0.00000 0.05186 0.05203 2.17734 D100 -1.12370 -0.00390 0.00000 -0.06995 -0.06968 -1.19338 D101 0.04128 -0.00076 0.00000 -0.00498 -0.00503 0.03625 D102 1.75370 0.00252 0.00000 0.05444 0.05457 1.80827 D103 -1.49531 -0.00350 0.00000 -0.06736 -0.06714 -1.56245 D104 -1.64992 0.00035 0.00000 0.00855 0.00835 -1.64157 D105 0.06250 0.00363 0.00000 0.06798 0.06795 0.13045 D106 3.09667 -0.00239 0.00000 -0.05383 -0.05376 3.04291 D107 1.42147 -0.00358 0.00000 -0.06342 -0.06381 1.35766 D108 3.13389 -0.00029 0.00000 -0.00400 -0.00421 3.12968 D109 -0.11512 -0.00631 0.00000 -0.12580 -0.12592 -0.24104 Item Value Threshold Converged? Maximum Force 0.006342 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.061674 0.001800 NO RMS Displacement 0.012099 0.001200 NO Predicted change in Energy=-1.206756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471343 -0.080940 0.600322 2 1 0 0.443999 -0.326788 1.645361 3 6 0 0.571967 -1.095327 -0.330248 4 1 0 0.755109 -2.107261 -0.027359 5 1 0 0.682016 -0.860671 -1.369452 6 6 0 0.237796 1.219339 0.202813 7 1 0 0.147948 2.007178 0.924167 8 1 0 0.349403 1.495950 -0.824686 9 6 0 -1.798682 -0.053379 -1.004628 10 1 0 -1.768979 0.149446 -2.058810 11 6 0 -1.575657 -1.339989 -0.557455 12 1 0 -1.504463 -2.159810 -1.244310 13 1 0 -1.682715 -1.570629 0.482873 14 6 0 -1.891813 0.996265 -0.113974 15 1 0 -2.054180 1.998046 -0.459664 16 1 0 -2.013180 0.804943 0.931767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073916 0.000000 3 C 1.380241 2.123690 0.000000 4 H 2.140207 2.462695 1.072051 0.000000 5 H 2.128938 3.070958 1.071037 1.833178 0.000000 6 C 1.379595 2.124612 2.398646 3.374443 2.644957 7 H 2.137684 2.460724 3.373260 4.266457 3.710859 8 H 2.128873 3.071231 2.647399 3.712609 2.441530 9 C 2.780223 3.482358 2.675896 3.419844 2.634137 10 H 3.484696 4.341078 3.165030 3.948486 2.739147 11 C 2.667557 3.155627 2.173424 2.510413 2.446666 12 H 3.410012 3.937851 2.506032 2.566981 2.546392 13 H 2.621628 2.724230 2.443495 2.547802 3.086600 14 C 2.693529 3.209634 3.239096 4.079899 3.413068 15 H 3.438607 4.009599 4.059846 4.993249 4.060388 16 H 2.658478 2.797814 3.447709 4.130894 3.915861 6 7 8 9 10 6 C 0.000000 7 H 1.071967 0.000000 8 H 1.069919 1.833146 0.000000 9 C 2.687930 3.428631 2.654631 0.000000 10 H 3.207297 4.002990 2.797084 1.073927 0.000000 11 C 3.227503 4.045929 3.437997 1.380243 2.123643 12 H 4.067958 4.979613 4.120375 2.140342 2.462934 13 H 3.398634 4.043113 3.904244 2.127947 3.070221 14 C 2.164567 2.502061 2.403716 1.379743 2.124754 15 H 2.509664 2.600854 2.482449 2.137898 2.460880 16 H 2.402080 2.473035 3.023974 2.128932 3.071297 11 12 13 14 15 11 C 0.000000 12 H 1.071889 0.000000 13 H 1.070952 1.833595 0.000000 14 C 2.398898 3.374687 2.643651 0.000000 15 H 3.373578 4.266805 3.709690 1.072115 0.000000 16 H 2.647629 3.712663 2.440093 1.070004 1.833373 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 -1.347199 0.053463 -0.336813 2 1 0 -1.695587 0.049007 -1.352639 3 6 0 -1.102363 -1.146884 0.299024 4 1 0 -1.377249 -2.078726 -0.154190 5 1 0 -0.833210 -1.159460 1.335613 6 6 0 -0.992663 1.248823 0.253697 7 1 0 -1.171403 2.181837 -0.242940 8 1 0 -0.729363 1.279439 1.290259 9 6 0 1.347450 -0.071035 0.336247 10 1 0 1.697120 -0.110592 1.350883 11 6 0 0.984846 -1.241160 -0.299675 12 1 0 1.168766 -2.195894 0.151549 13 1 0 0.712480 -1.224706 -1.335283 14 6 0 1.109781 1.154015 -0.252358 15 1 0 1.380686 2.064633 0.244448 16 1 0 0.848643 1.211134 -1.288433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5718645 3.9337302 2.4693601 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2402006366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.604202293 A.U. after 13 cycles Convg = 0.1704D-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 0.034345043 0.006329243 -0.005591590 2 1 -0.000288616 -0.000081905 0.000461835 3 6 -0.025807148 -0.000582877 0.008793713 4 1 0.005375156 -0.000030303 -0.001216965 5 1 0.009483228 -0.001576040 0.001011033 6 6 -0.023669269 -0.008918634 0.004361251 7 1 0.005388653 0.002347184 -0.000941563 8 1 0.010740753 0.003784285 0.001808784 9 6 -0.034191215 -0.005954295 0.005549567 10 1 0.000307101 0.000233562 -0.000430402 11 6 0.024308393 0.009382779 -0.007022715 12 1 -0.005361361 -0.002036689 0.000782085 13 1 -0.008946016 -0.003729813 -0.002084577 14 6 0.025141481 -0.000642750 -0.006245689 15 1 -0.005360437 0.000231906 0.001558711 16 1 -0.011465747 0.001244347 -0.000793477 ------------------------------------------------------------------- Cartesian Forces: Max 0.034345043 RMS 0.011066025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004723012 RMS 0.001352105 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 --- -0.02516 0.00295 0.00594 0.00656 0.00764 Eigenvalues --- 0.00860 0.00922 0.00981 0.01047 0.01150 Eigenvalues --- 0.01181 0.01213 0.01219 0.01249 0.01291 Eigenvalues --- 0.01516 0.01611 0.01799 0.01960 0.02230 Eigenvalues --- 0.03177 0.03332 0.03673 0.04437 0.05762 Eigenvalues --- 0.06292 0.06442 0.08118 0.17144 0.22720 Eigenvalues --- 0.24241 0.26550 0.27327 0.28208 0.28514 Eigenvalues --- 0.29516 0.31998 0.32088 0.32390 0.33537 Eigenvalues --- 0.40420 0.40463 Eigenvectors required to have negative eigenvalues: R21 R12 R22 R24 R15 1 -0.30093 0.29736 -0.19011 -0.18597 0.18534 R13 R17 R14 D16 D96 1 0.18081 0.13882 0.13595 0.12882 0.12647 RFO step: Lambda0=1.757337981D-08 Lambda=-1.41561337D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.01192382 RMS(Int)= 0.00064306 Iteration 2 RMS(Cart)= 0.00032298 RMS(Int)= 0.00056276 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00056276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02941 0.00048 0.00000 0.00137 0.00137 2.03078 R2 2.60828 -0.00229 0.00000 0.00045 0.00109 2.60936 R3 2.60706 -0.00194 0.00000 0.00158 0.00198 2.60903 R4 5.25386 0.00321 0.00000 0.08162 0.08132 5.33518 R5 5.04095 0.00056 0.00000 0.01671 0.01626 5.05721 R6 4.95416 0.00315 0.00000 0.08665 0.08669 5.04084 R7 5.09003 0.00024 0.00000 0.00792 0.00744 5.09747 R8 5.02379 0.00328 0.00000 0.08884 0.08889 5.11269 R9 2.02588 0.00002 0.00000 0.00200 0.00226 2.02814 R10 2.02397 0.00009 0.00000 0.00141 0.00175 2.02572 R11 5.05671 0.00026 0.00000 0.00982 0.00938 5.06609 R12 4.10718 -0.00201 0.00000 -0.08001 -0.07973 4.02745 R13 4.73571 0.00071 0.00000 -0.00554 -0.00572 4.73000 R14 4.61754 -0.00082 0.00000 -0.02003 -0.02003 4.59750 R15 4.74399 0.00053 0.00000 -0.01006 -0.01025 4.73374 R16 4.97780 0.00287 0.00000 0.07821 0.07829 5.05609 R17 4.62353 -0.00082 0.00000 -0.02136 -0.02133 4.60220 R18 2.02572 0.00001 0.00000 0.00209 0.00237 2.02810 R19 2.02185 -0.00007 0.00000 0.00170 0.00217 2.02403 R20 5.07945 0.00046 0.00000 0.01299 0.01255 5.09200 R21 4.09044 -0.00176 0.00000 -0.07295 -0.07271 4.01773 R22 4.74258 0.00055 0.00000 -0.00883 -0.00897 4.73361 R23 4.53927 0.00016 0.00000 0.00675 0.00672 4.54600 R24 4.72821 0.00076 0.00000 -0.00292 -0.00305 4.72516 R25 5.01653 0.00347 0.00000 0.09273 0.09273 5.10926 R26 4.54236 0.00011 0.00000 0.00504 0.00505 4.54741 R27 2.02943 0.00048 0.00000 0.00137 0.00137 2.03080 R28 2.60828 -0.00222 0.00000 0.00056 0.00110 2.60938 R29 2.60734 -0.00195 0.00000 0.00148 0.00194 2.60928 R30 2.02558 0.00000 0.00000 0.00206 0.00234 2.02791 R31 2.02381 0.00008 0.00000 0.00147 0.00178 2.02559 R32 2.02600 0.00002 0.00000 0.00202 0.00229 2.02830 R33 2.02201 -0.00010 0.00000 0.00170 0.00221 2.02422 A1 2.08253 -0.00022 0.00000 -0.00465 -0.00478 2.07775 A2 2.08500 -0.00018 0.00000 -0.00437 -0.00449 2.08051 A3 2.14508 -0.00045 0.00000 -0.00343 -0.00361 2.14147 A4 1.87000 0.00030 0.00000 0.00921 0.00900 1.87900 A5 1.46318 0.00041 0.00000 0.01279 0.01271 1.47589 A6 1.90421 0.00016 0.00000 0.00532 0.00508 1.90929 A7 1.50191 0.00030 0.00000 0.00824 0.00824 1.51015 A8 2.10687 0.00005 0.00000 0.00024 -0.00172 2.10515 A9 1.75085 -0.00143 0.00000 -0.02894 -0.02906 1.72179 A10 1.97914 -0.00176 0.00000 -0.04202 -0.04214 1.93700 A11 1.76184 -0.00145 0.00000 -0.02867 -0.02869 1.73316 A12 1.96444 -0.00163 0.00000 -0.03717 -0.03722 1.92722 A13 0.80779 -0.00087 0.00000 -0.01470 -0.01477 0.79302 A14 0.80322 -0.00085 0.00000 -0.01450 -0.01464 0.78858 A15 0.92781 -0.00087 0.00000 -0.00197 -0.00223 0.92558 A16 1.04053 -0.00083 0.00000 -0.00760 -0.00784 1.03268 A17 1.04083 -0.00081 0.00000 -0.00659 -0.00688 1.03395 A18 0.96070 -0.00075 0.00000 -0.01019 -0.01033 0.95036 A19 2.11261 0.00028 0.00000 -0.00202 -0.00396 2.10865 A20 2.09514 0.00035 0.00000 -0.00430 -0.00650 2.08863 A21 2.09172 0.00158 0.00000 0.03974 0.03953 2.13126 A22 2.05261 -0.00146 0.00000 -0.01734 -0.01923 2.03338 A23 2.20197 0.00071 0.00000 0.03230 0.03207 2.23404 A24 1.41380 0.00101 0.00000 0.03209 0.03208 1.44588 A25 1.45051 0.00103 0.00000 0.02788 0.02803 1.47854 A26 1.39417 0.00038 0.00000 0.02259 0.02277 1.41694 A27 2.04914 0.00063 0.00000 0.02998 0.02973 2.07887 A28 0.84920 -0.00046 0.00000 -0.00062 -0.00089 0.84832 A29 0.85282 -0.00033 0.00000 -0.00036 -0.00073 0.85209 A30 0.75861 -0.00033 0.00000 -0.00143 -0.00183 0.75678 A31 2.10946 0.00023 0.00000 -0.00293 -0.00486 2.10460 A32 2.09754 0.00033 0.00000 -0.00424 -0.00669 2.09085 A33 2.12129 0.00130 0.00000 0.03333 0.03311 2.15439 A34 2.05441 -0.00139 0.00000 -0.01688 -0.01906 2.03535 A35 2.19787 0.00076 0.00000 0.03208 0.03191 2.22978 A36 1.44350 0.00094 0.00000 0.02925 0.02940 1.47290 A37 1.41419 0.00116 0.00000 0.03239 0.03259 1.44678 A38 1.33002 0.00082 0.00000 0.03502 0.03527 1.36529 A39 2.01949 0.00084 0.00000 0.03761 0.03739 2.05689 A40 0.84520 -0.00043 0.00000 -0.00077 -0.00106 0.84414 A41 0.85616 -0.00041 0.00000 -0.00256 -0.00297 0.85319 A42 0.76385 -0.00042 0.00000 -0.00302 -0.00342 0.76044 A43 0.80652 -0.00085 0.00000 -0.01408 -0.01418 0.79234 A44 0.80372 -0.00085 0.00000 -0.01474 -0.01487 0.78885 A45 2.14832 -0.00047 0.00000 -0.00408 -0.00426 2.14406 A46 0.92723 -0.00087 0.00000 -0.00179 -0.00206 0.92517 A47 1.03944 -0.00082 0.00000 -0.00710 -0.00736 1.03208 A48 1.87174 0.00031 0.00000 0.00905 0.00885 1.88059 A49 1.76536 -0.00153 0.00000 -0.03034 -0.03039 1.73497 A50 1.04005 -0.00080 0.00000 -0.00633 -0.00661 1.03344 A51 0.95967 -0.00073 0.00000 -0.00962 -0.00978 0.94989 A52 1.46649 0.00039 0.00000 0.01204 0.01197 1.47845 A53 1.96722 -0.00169 0.00000 -0.03858 -0.03865 1.92857 A54 1.90770 0.00013 0.00000 0.00438 0.00415 1.91185 A55 1.74509 -0.00133 0.00000 -0.02649 -0.02659 1.71850 A56 1.50468 0.00029 0.00000 0.00773 0.00772 1.51240 A57 1.97287 -0.00165 0.00000 -0.03928 -0.03942 1.93346 A58 2.08243 -0.00022 0.00000 -0.00456 -0.00469 2.07775 A59 2.08500 -0.00017 0.00000 -0.00434 -0.00447 2.08053 A60 2.10704 0.00005 0.00000 0.00020 -0.00175 2.10529 A61 0.85018 -0.00049 0.00000 -0.00102 -0.00129 0.84889 A62 0.85461 -0.00037 0.00000 -0.00106 -0.00144 0.85317 A63 2.19955 0.00076 0.00000 0.03393 0.03370 2.23326 A64 0.75719 -0.00031 0.00000 -0.00092 -0.00129 0.75590 A65 2.09825 0.00145 0.00000 0.03710 0.03689 2.13514 A66 1.40998 0.00110 0.00000 0.03417 0.03417 1.44415 A67 1.39171 0.00039 0.00000 0.02293 0.02312 1.41483 A68 1.44636 0.00112 0.00000 0.03024 0.03039 1.47675 A69 2.04522 0.00063 0.00000 0.03075 0.03050 2.07572 A70 2.11307 0.00030 0.00000 -0.00195 -0.00389 2.10917 A71 2.09360 0.00030 0.00000 -0.00423 -0.00638 2.08723 A72 2.05374 -0.00142 0.00000 -0.01745 -0.01941 2.03433 A73 0.84505 -0.00042 0.00000 -0.00067 -0.00096 0.84409 A74 0.85464 -0.00037 0.00000 -0.00176 -0.00217 0.85247 A75 2.20441 0.00067 0.00000 0.02952 0.02934 2.23375 A76 0.76493 -0.00043 0.00000 -0.00346 -0.00387 0.76106 A77 2.11785 0.00138 0.00000 0.03508 0.03486 2.15272 A78 1.45023 0.00084 0.00000 0.02653 0.02665 1.47688 A79 1.32761 0.00087 0.00000 0.03625 0.03647 1.36409 A80 1.42187 0.00104 0.00000 0.02922 0.02940 1.45128 A81 2.01739 0.00089 0.00000 0.03866 0.03844 2.05583 A82 2.10939 0.00021 0.00000 -0.00288 -0.00479 2.10460 A83 2.09730 0.00032 0.00000 -0.00441 -0.00691 2.09039 A84 2.05446 -0.00138 0.00000 -0.01692 -0.01907 2.03539 D1 -0.14479 -0.00270 0.00000 -0.07038 -0.07016 -0.21495 D2 -3.05301 0.00165 0.00000 0.05096 0.05084 -3.00217 D3 1.56139 -0.00008 0.00000 -0.00141 -0.00104 1.56035 D4 3.13965 0.00014 0.00000 0.00082 0.00102 3.14067 D5 0.23144 0.00449 0.00000 0.12216 0.12202 0.35346 D6 -1.43735 0.00277 0.00000 0.06979 0.07014 -1.36721 D7 -2.22053 -0.00173 0.00000 -0.05318 -0.05306 -2.27359 D8 1.15444 0.00262 0.00000 0.06816 0.06794 1.22238 D9 -0.51435 0.00089 0.00000 0.01578 0.01606 -0.49829 D10 -1.87322 -0.00184 0.00000 -0.05155 -0.05171 -1.92493 D11 1.50175 0.00251 0.00000 0.06979 0.06929 1.57104 D12 -0.16704 0.00078 0.00000 0.01742 0.01741 -0.14963 D13 0.13062 0.00262 0.00000 0.06839 0.06816 0.19878 D14 3.04443 -0.00187 0.00000 -0.05778 -0.05757 2.98686 D15 -1.63467 0.00020 0.00000 0.00581 0.00562 -1.62905 D16 3.12916 -0.00023 0.00000 -0.00294 -0.00315 3.12601 D17 -0.24021 -0.00472 0.00000 -0.12910 -0.12889 -0.36910 D18 1.36387 -0.00264 0.00000 -0.06552 -0.06570 1.29818 D19 2.17274 0.00185 0.00000 0.05674 0.05658 2.22932 D20 -1.19663 -0.00264 0.00000 -0.06942 -0.06915 -1.26578 D21 0.40745 -0.00057 0.00000 -0.00584 -0.00596 0.40149 D22 1.80262 0.00206 0.00000 0.05954 0.05936 1.86199 D23 -1.56675 -0.00243 0.00000 -0.06662 -0.06637 -1.63312 D24 0.03733 -0.00036 0.00000 -0.00304 -0.00318 0.03415 D25 -2.44406 0.00010 0.00000 0.00430 0.00436 -2.43970 D26 2.44924 -0.00010 0.00000 -0.00338 -0.00352 2.44572 D27 -3.09284 -0.00012 0.00000 -0.00545 -0.00549 -3.09832 D28 -1.79340 0.00028 0.00000 0.01308 0.01326 -1.78014 D29 3.09990 0.00009 0.00000 0.00540 0.00537 3.10528 D30 -2.44217 0.00006 0.00000 0.00333 0.00341 -2.43876 D31 3.09888 0.00011 0.00000 0.00601 0.00596 3.10484 D32 1.70899 -0.00009 0.00000 -0.00167 -0.00192 1.70707 D33 2.45010 -0.00011 0.00000 -0.00375 -0.00389 2.44621 D34 -1.49089 0.00033 0.00000 0.00938 0.00928 -1.48162 D35 -2.51724 0.00035 0.00000 0.00965 0.00976 -2.50748 D36 -1.93710 0.00064 0.00000 0.00502 0.00498 -1.93211 D37 2.59796 0.00115 0.00000 0.02501 0.02506 2.62302 D38 1.57161 0.00117 0.00000 0.02529 0.02554 1.59716 D39 2.15176 0.00146 0.00000 0.02065 0.02076 2.17252 D40 3.02336 0.00048 0.00000 0.00946 0.00957 3.03293 D41 1.99701 0.00051 0.00000 0.00974 0.01005 2.00706 D42 2.57715 0.00079 0.00000 0.00510 0.00527 2.58243 D43 -2.79416 0.00056 0.00000 0.00907 0.00901 -2.78516 D44 2.46268 0.00058 0.00000 0.00934 0.00949 2.47216 D45 3.04282 0.00087 0.00000 0.00471 0.00471 3.04753 D46 1.46691 -0.00018 0.00000 -0.00686 -0.00672 1.46019 D47 2.50672 -0.00040 0.00000 -0.01054 -0.01063 2.49609 D48 2.01908 -0.00065 0.00000 -0.01061 -0.01055 2.00853 D49 -2.61468 -0.00115 0.00000 -0.02597 -0.02587 -2.64055 D50 -1.57487 -0.00138 0.00000 -0.02966 -0.02978 -1.60466 D51 -2.06251 -0.00163 0.00000 -0.02972 -0.02970 -2.09221 D52 -3.11482 -0.00012 0.00000 0.00061 0.00059 -3.11423 D53 -2.07501 -0.00035 0.00000 -0.00307 -0.00333 -2.07833 D54 -2.56264 -0.00060 0.00000 -0.00314 -0.00324 -2.56588 D55 2.69647 -0.00023 0.00000 0.00194 0.00199 2.69846 D56 -2.54691 -0.00045 0.00000 -0.00175 -0.00192 -2.54883 D57 -3.03455 -0.00070 0.00000 -0.00181 -0.00184 -3.03638 D58 2.57434 0.00082 0.00000 0.00569 0.00590 2.58025 D59 3.04134 0.00088 0.00000 0.00456 0.00462 3.04597 D60 -1.93682 0.00063 0.00000 0.00457 0.00457 -1.93225 D61 2.14939 0.00148 0.00000 0.02126 0.02139 2.17077 D62 3.02287 0.00048 0.00000 0.00953 0.00961 3.03248 D63 -2.79331 0.00054 0.00000 0.00839 0.00833 -2.78499 D64 -1.48830 0.00029 0.00000 0.00841 0.00828 -1.48002 D65 2.59792 0.00115 0.00000 0.02510 0.02509 2.62300 D66 1.99315 0.00056 0.00000 0.01108 0.01140 2.00455 D67 2.46015 0.00062 0.00000 0.00994 0.01012 2.47027 D68 -2.51802 0.00037 0.00000 0.00996 0.01007 -2.50795 D69 1.56819 0.00122 0.00000 0.02665 0.02688 1.59508 D70 -2.08948 0.00043 0.00000 0.00211 0.00229 -2.08719 D71 -0.89638 -0.00023 0.00000 0.01054 0.01019 -0.88619 D72 -2.56470 -0.00056 0.00000 -0.00213 -0.00220 -2.56690 D73 -3.03496 -0.00069 0.00000 -0.00144 -0.00143 -3.03639 D74 2.01743 -0.00064 0.00000 -0.01011 -0.01003 2.00741 D75 -2.06584 -0.00158 0.00000 -0.02820 -0.02817 -2.09401 D76 -3.11505 -0.00012 0.00000 0.00073 0.00071 -3.11435 D77 2.69787 -0.00024 0.00000 0.00143 0.00148 2.69935 D78 1.46708 -0.00020 0.00000 -0.00724 -0.00712 1.45996 D79 -2.61620 -0.00113 0.00000 -0.02533 -0.02525 -2.64145 D80 -2.07763 -0.00029 0.00000 -0.00186 -0.00210 -2.07973 D81 -2.54789 -0.00042 0.00000 -0.00116 -0.00133 -2.54923 D82 2.50450 -0.00037 0.00000 -0.00983 -0.00993 2.49457 D83 -1.57878 -0.00131 0.00000 -0.02792 -0.02807 -1.60684 D84 2.02203 -0.00035 0.00000 0.00349 0.00327 2.02531 D85 0.96737 -0.00007 0.00000 -0.02044 -0.02014 0.94723 D86 -0.51446 0.00093 0.00000 0.01611 0.01644 -0.49802 D87 -2.22030 -0.00175 0.00000 -0.05406 -0.05390 -2.27420 D88 1.15425 0.00256 0.00000 0.06729 0.06710 1.22135 D89 -0.16653 0.00081 0.00000 0.01733 0.01739 -0.14914 D90 -1.87236 -0.00187 0.00000 -0.05285 -0.05295 -1.92532 D91 1.50219 0.00243 0.00000 0.06850 0.06805 1.57023 D92 1.56135 0.00000 0.00000 -0.00029 0.00009 1.56144 D93 -0.14448 -0.00268 0.00000 -0.07046 -0.07026 -0.21474 D94 -3.05312 0.00163 0.00000 0.05089 0.05074 -3.00237 D95 -1.43809 0.00283 0.00000 0.07076 0.07112 -1.36697 D96 3.13926 0.00015 0.00000 0.00059 0.00077 3.14004 D97 0.23063 0.00446 0.00000 0.12194 0.12177 0.35240 D98 0.40532 -0.00054 0.00000 -0.00534 -0.00538 0.39994 D99 2.17734 0.00180 0.00000 0.05493 0.05482 2.23216 D100 -1.19338 -0.00271 0.00000 -0.07124 -0.07092 -1.26430 D101 0.03625 -0.00034 0.00000 -0.00288 -0.00295 0.03329 D102 1.80827 0.00200 0.00000 0.05739 0.05725 1.86551 D103 -1.56245 -0.00251 0.00000 -0.06879 -0.06849 -1.63095 D104 -1.64157 0.00029 0.00000 0.00787 0.00771 -1.63386 D105 0.13045 0.00262 0.00000 0.06814 0.06791 0.19836 D106 3.04291 -0.00189 0.00000 -0.05803 -0.05783 2.98508 D107 1.35766 -0.00255 0.00000 -0.06330 -0.06345 1.29421 D108 3.12968 -0.00021 0.00000 -0.00303 -0.00325 3.12643 D109 -0.24104 -0.00472 0.00000 -0.12920 -0.12899 -0.37003 Item Value Threshold Converged? Maximum Force 0.004723 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.059606 0.001800 NO RMS Displacement 0.011941 0.001200 NO Predicted change in Energy=-8.430824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496605 -0.075726 0.602148 2 1 0 0.475541 -0.318676 1.648757 3 6 0 0.549432 -1.099583 -0.322826 4 1 0 0.765870 -2.105535 -0.017743 5 1 0 0.700162 -0.871097 -1.359254 6 6 0 0.218880 1.217054 0.204958 7 1 0 0.163876 2.009980 0.926104 8 1 0 0.374677 1.505680 -0.814655 9 6 0 -1.823770 -0.056439 -1.006039 10 1 0 -1.800260 0.148244 -2.060758 11 6 0 -1.554575 -1.337114 -0.565494 12 1 0 -1.518093 -2.159523 -1.253906 13 1 0 -1.700121 -1.582992 0.467618 14 6 0 -1.871410 0.998101 -0.115981 15 1 0 -2.066995 1.995491 -0.460937 16 1 0 -2.039907 0.808507 0.924728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074643 0.000000 3 C 1.380816 2.121889 0.000000 4 H 2.139368 2.460565 1.073248 0.000000 5 H 2.126300 3.066554 1.071965 1.824227 0.000000 6 C 1.380642 2.123416 2.398881 3.374670 2.653068 7 H 2.136779 2.458048 3.373109 4.265057 3.716325 8 H 2.126745 3.067058 2.657035 3.718734 2.460000 9 C 2.823257 3.521866 2.680861 3.446993 2.675567 10 H 3.523751 4.376961 3.177818 3.979755 2.789852 11 C 2.676160 3.171986 2.131233 2.504988 2.435378 12 H 3.441824 3.973505 2.503006 2.597595 2.567448 13 H 2.667500 2.779764 2.432894 2.567048 3.099293 14 C 2.697464 3.218133 3.209913 4.073998 3.413593 15 H 3.462966 4.033691 4.055150 5.003994 4.084294 16 H 2.705517 2.849954 3.449909 4.153587 3.942794 6 7 8 9 10 6 C 0.000000 7 H 1.073223 0.000000 8 H 1.071069 1.824554 0.000000 9 C 2.694572 3.457456 2.703703 0.000000 10 H 3.217569 4.030538 2.850571 1.074653 0.000000 11 C 3.203517 4.047342 3.444645 1.380824 2.121901 12 H 4.067755 4.996620 4.148401 2.139588 2.460978 13 H 3.404676 4.073591 3.935595 2.125399 3.065925 14 C 2.126090 2.500446 2.406385 1.380771 2.123553 15 H 2.504916 2.626952 2.515312 2.136986 2.458230 16 H 2.405639 2.510020 3.056423 2.126666 3.067003 11 12 13 14 15 11 C 0.000000 12 H 1.073125 0.000000 13 H 1.071896 1.824601 0.000000 14 C 2.399100 3.374951 2.651786 0.000000 15 H 3.373390 4.265469 3.715152 1.073329 0.000000 16 H 2.657066 3.718594 2.458389 1.071173 1.824755 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 -1.374471 0.024768 -0.319618 2 1 0 -1.735689 0.014548 -1.331682 3 6 0 -1.055212 -1.172155 0.290384 4 1 0 -1.343224 -2.107625 -0.149849 5 1 0 -0.817817 -1.188293 1.335608 6 6 0 -1.002841 1.225830 0.250919 7 1 0 -1.238777 2.155384 -0.230818 8 1 0 -0.777912 1.271083 1.297126 9 6 0 1.374794 -0.040230 0.319207 10 1 0 1.737722 -0.069155 1.330308 11 6 0 0.994744 -1.219343 -0.290653 12 1 0 1.236535 -2.168461 0.147878 13 1 0 0.754206 -1.221372 -1.335210 14 6 0 1.062842 1.178446 -0.250043 15 1 0 1.346451 2.094770 0.231569 16 1 0 0.839366 1.235230 -1.296105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888182 3.9396465 2.4642874 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2644800023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.612571678 A.U. after 11 cycles Convg = 0.7141D-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 0.021630928 0.003965097 -0.003135555 2 1 -0.000021560 0.000060823 0.000204151 3 6 -0.017457793 -0.001379660 0.004578776 4 1 0.003183187 0.000213000 -0.000613976 5 1 0.006375224 -0.001380857 0.000893300 6 6 -0.016331959 -0.004788757 0.002099059 7 1 0.003323061 0.001265497 -0.000725875 8 1 0.007082753 0.002670736 0.001477095 9 6 -0.021572561 -0.003535881 0.003073244 10 1 0.000034042 0.000167917 -0.000155735 11 6 0.016828983 0.005022984 -0.003795226 12 1 -0.003236380 -0.000956530 0.000450055 13 1 -0.005955865 -0.002738170 -0.001726572 14 6 0.016952726 0.000361154 -0.002901358 15 1 -0.003246845 -0.000078526 0.001019808 16 1 -0.007587941 0.001131174 -0.000741190 ------------------------------------------------------------------- Cartesian Forces: Max 0.021630928 RMS 0.007182836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003126967 RMS 0.000859968 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 --- -0.02506 0.00295 0.00593 0.00681 0.00763 Eigenvalues --- 0.00857 0.00920 0.00967 0.01044 0.01148 Eigenvalues --- 0.01175 0.01212 0.01214 0.01243 0.01359 Eigenvalues --- 0.01506 0.01607 0.01790 0.01954 0.02211 Eigenvalues --- 0.03157 0.03316 0.03654 0.04423 0.05701 Eigenvalues --- 0.06219 0.06358 0.07984 0.17038 0.22664 Eigenvalues --- 0.24163 0.26496 0.27250 0.28126 0.28329 Eigenvalues --- 0.29390 0.31920 0.32006 0.32289 0.33474 Eigenvalues --- 0.40420 0.40460 Eigenvectors required to have negative eigenvalues: R21 R12 R22 R24 R15 1 -0.30314 0.29984 -0.19097 -0.18683 0.18631 R13 R17 R14 R26 D16 1 0.18178 0.14000 0.13710 -0.12726 0.12687 RFO step: Lambda0=8.344510180D-09 Lambda=-8.08470370D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.01177205 RMS(Int)= 0.00066332 Iteration 2 RMS(Cart)= 0.00032714 RMS(Int)= 0.00056664 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00056664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00019 0.00000 0.00094 0.00094 2.03172 R2 2.60936 -0.00066 0.00000 0.00516 0.00577 2.61514 R3 2.60903 -0.00049 0.00000 0.00592 0.00630 2.61534 R4 5.33518 0.00199 0.00000 0.06791 0.06779 5.40297 R5 5.05721 0.00039 0.00000 0.00588 0.00535 5.06256 R6 5.04084 0.00217 0.00000 0.08529 0.08536 5.12620 R7 5.09747 0.00020 0.00000 -0.00353 -0.00399 5.09348 R8 5.11269 0.00224 0.00000 0.08324 0.08336 5.19604 R9 2.02814 0.00007 0.00000 0.00216 0.00241 2.03055 R10 2.02572 0.00003 0.00000 0.00197 0.00240 2.02812 R11 5.06609 0.00022 0.00000 0.00032 -0.00021 5.06588 R12 4.02745 -0.00162 0.00000 -0.09167 -0.09162 3.93583 R13 4.73000 0.00010 0.00000 -0.02208 -0.02216 4.70784 R14 4.59750 -0.00053 0.00000 -0.02616 -0.02627 4.57124 R15 4.73374 -0.00001 0.00000 -0.02535 -0.02545 4.70829 R16 5.05609 0.00199 0.00000 0.07753 0.07765 5.13374 R17 4.60220 -0.00055 0.00000 -0.02789 -0.02796 4.57423 R18 2.02810 0.00006 0.00000 0.00233 0.00260 2.03070 R19 2.02403 -0.00003 0.00000 0.00263 0.00321 2.02724 R20 5.09200 0.00032 0.00000 0.00028 -0.00016 5.09184 R21 4.01773 -0.00145 0.00000 -0.08517 -0.08512 3.93261 R22 4.73361 0.00002 0.00000 -0.02441 -0.02447 4.70914 R23 4.54600 0.00008 0.00000 -0.00037 -0.00051 4.54549 R24 4.72516 0.00015 0.00000 -0.01938 -0.01945 4.70571 R25 5.10926 0.00234 0.00000 0.08615 0.08624 5.19550 R26 4.54741 0.00006 0.00000 -0.00129 -0.00139 4.54602 R27 2.03080 0.00019 0.00000 0.00093 0.00093 2.03173 R28 2.60938 -0.00062 0.00000 0.00524 0.00578 2.61516 R29 2.60928 -0.00051 0.00000 0.00579 0.00623 2.61551 R30 2.02791 0.00006 0.00000 0.00227 0.00252 2.03043 R31 2.02559 0.00003 0.00000 0.00205 0.00248 2.02807 R32 2.02830 0.00006 0.00000 0.00222 0.00248 2.03077 R33 2.02422 -0.00007 0.00000 0.00256 0.00317 2.02739 A1 2.07775 -0.00017 0.00000 -0.00510 -0.00515 2.07260 A2 2.08051 -0.00015 0.00000 -0.00537 -0.00546 2.07505 A3 2.14147 -0.00022 0.00000 -0.00244 -0.00269 2.13878 A4 1.87900 0.00018 0.00000 0.00990 0.00966 1.88866 A5 1.47589 0.00028 0.00000 0.01321 0.01314 1.48902 A6 1.90929 0.00009 0.00000 0.00432 0.00406 1.91335 A7 1.51015 0.00020 0.00000 0.00711 0.00713 1.51728 A8 2.10515 -0.00001 0.00000 -0.00248 -0.00451 2.10063 A9 1.72179 -0.00079 0.00000 -0.02636 -0.02655 1.69525 A10 1.93700 -0.00105 0.00000 -0.03902 -0.03923 1.89777 A11 1.73316 -0.00079 0.00000 -0.02712 -0.02717 1.70598 A12 1.92722 -0.00095 0.00000 -0.03447 -0.03460 1.89262 A13 0.79302 -0.00045 0.00000 -0.01237 -0.01251 0.78051 A14 0.78858 -0.00045 0.00000 -0.01209 -0.01230 0.77628 A15 0.92558 -0.00028 0.00000 0.00117 0.00087 0.92645 A16 1.03268 -0.00032 0.00000 -0.00366 -0.00397 1.02872 A17 1.03395 -0.00030 0.00000 -0.00301 -0.00334 1.03062 A18 0.95036 -0.00029 0.00000 -0.00551 -0.00569 0.94467 A19 2.10865 0.00005 0.00000 -0.00834 -0.01008 2.09856 A20 2.08863 -0.00002 0.00000 -0.00692 -0.00908 2.07955 A21 2.13126 0.00101 0.00000 0.04039 0.04018 2.17144 A22 2.03338 -0.00086 0.00000 -0.02025 -0.02229 2.01109 A23 2.23404 0.00059 0.00000 0.03168 0.03156 2.26560 A24 1.44588 0.00066 0.00000 0.03231 0.03234 1.47822 A25 1.47854 0.00064 0.00000 0.02273 0.02302 1.50156 A26 1.41694 0.00038 0.00000 0.02141 0.02166 1.43860 A27 2.07887 0.00054 0.00000 0.03250 0.03220 2.11107 A28 0.84832 -0.00013 0.00000 0.00103 0.00080 0.84911 A29 0.85209 -0.00012 0.00000 0.00160 0.00128 0.85337 A30 0.75678 -0.00016 0.00000 -0.00014 -0.00057 0.75620 A31 2.10460 0.00002 0.00000 -0.00875 -0.01050 2.09410 A32 2.09085 -0.00002 0.00000 -0.00730 -0.00969 2.08116 A33 2.15439 0.00083 0.00000 0.03355 0.03338 2.18777 A34 2.03535 -0.00085 0.00000 -0.02075 -0.02298 2.01236 A35 2.22978 0.00061 0.00000 0.03132 0.03127 2.26105 A36 1.47290 0.00061 0.00000 0.02807 0.02826 1.50116 A37 1.44678 0.00074 0.00000 0.02834 0.02864 1.47542 A38 1.36529 0.00068 0.00000 0.03579 0.03606 1.40134 A39 2.05689 0.00069 0.00000 0.04052 0.04031 2.09719 A40 0.84414 -0.00013 0.00000 0.00118 0.00090 0.84504 A41 0.85319 -0.00017 0.00000 -0.00022 -0.00061 0.85258 A42 0.76044 -0.00022 0.00000 -0.00181 -0.00224 0.75819 A43 0.79234 -0.00044 0.00000 -0.01194 -0.01209 0.78025 A44 0.78885 -0.00044 0.00000 -0.01228 -0.01249 0.77636 A45 2.14406 -0.00023 0.00000 -0.00331 -0.00356 2.14050 A46 0.92517 -0.00028 0.00000 0.00135 0.00106 0.92622 A47 1.03208 -0.00031 0.00000 -0.00331 -0.00363 1.02845 A48 1.88059 0.00019 0.00000 0.00951 0.00928 1.88988 A49 1.73497 -0.00084 0.00000 -0.02839 -0.02846 1.70651 A50 1.03344 -0.00030 0.00000 -0.00276 -0.00308 1.03036 A51 0.94989 -0.00027 0.00000 -0.00515 -0.00535 0.94454 A52 1.47845 0.00027 0.00000 0.01231 0.01225 1.49071 A53 1.92857 -0.00099 0.00000 -0.03550 -0.03564 1.89293 A54 1.91185 0.00006 0.00000 0.00330 0.00305 1.91491 A55 1.71850 -0.00073 0.00000 -0.02433 -0.02451 1.69399 A56 1.51240 0.00018 0.00000 0.00638 0.00639 1.51880 A57 1.93346 -0.00098 0.00000 -0.03683 -0.03704 1.89641 A58 2.07775 -0.00017 0.00000 -0.00503 -0.00508 2.07266 A59 2.08053 -0.00015 0.00000 -0.00533 -0.00543 2.07510 A60 2.10529 -0.00001 0.00000 -0.00255 -0.00456 2.10073 A61 0.84889 -0.00015 0.00000 0.00067 0.00043 0.84932 A62 0.85317 -0.00014 0.00000 0.00097 0.00064 0.85381 A63 2.23326 0.00062 0.00000 0.03276 0.03264 2.26589 A64 0.75590 -0.00015 0.00000 0.00034 -0.00007 0.75583 A65 2.13514 0.00094 0.00000 0.03814 0.03792 2.17306 A66 1.44415 0.00071 0.00000 0.03383 0.03387 1.47802 A67 1.41483 0.00039 0.00000 0.02201 0.02225 1.43708 A68 1.47675 0.00069 0.00000 0.02445 0.02475 1.50149 A69 2.07572 0.00056 0.00000 0.03355 0.03326 2.10899 A70 2.10917 0.00006 0.00000 -0.00838 -0.01009 2.09909 A71 2.08723 -0.00004 0.00000 -0.00652 -0.00865 2.07858 A72 2.03433 -0.00085 0.00000 -0.02062 -0.02272 2.01162 A73 0.84409 -0.00012 0.00000 0.00124 0.00096 0.84505 A74 0.85247 -0.00014 0.00000 0.00032 -0.00007 0.85240 A75 2.23375 0.00055 0.00000 0.02907 0.02901 2.26277 A76 0.76106 -0.00022 0.00000 -0.00218 -0.00263 0.75843 A77 2.15272 0.00087 0.00000 0.03483 0.03465 2.18736 A78 1.47688 0.00054 0.00000 0.02573 0.02591 1.50278 A79 1.36409 0.00071 0.00000 0.03652 0.03678 1.40086 A80 1.45128 0.00066 0.00000 0.02569 0.02598 1.47725 A81 2.05583 0.00072 0.00000 0.04113 0.04091 2.09674 A82 2.10460 0.00001 0.00000 -0.00873 -0.01044 2.09416 A83 2.09039 -0.00003 0.00000 -0.00724 -0.00967 2.08072 A84 2.03539 -0.00084 0.00000 -0.02082 -0.02300 2.01239 D1 -0.21495 -0.00172 0.00000 -0.06523 -0.06486 -0.27981 D2 -3.00217 0.00116 0.00000 0.05446 0.05426 -2.94791 D3 1.56035 -0.00002 0.00000 0.00327 0.00365 1.56400 D4 3.14067 0.00010 0.00000 0.00460 0.00487 -3.13765 D5 0.35346 0.00299 0.00000 0.12429 0.12399 0.47744 D6 -1.36721 0.00180 0.00000 0.07310 0.07338 -1.29383 D7 -2.27359 -0.00119 0.00000 -0.04948 -0.04911 -2.32270 D8 1.22238 0.00170 0.00000 0.07021 0.07000 1.29239 D9 -0.49829 0.00051 0.00000 0.01902 0.01940 -0.47889 D10 -1.92493 -0.00124 0.00000 -0.04766 -0.04763 -1.97256 D11 1.57104 0.00165 0.00000 0.07203 0.07149 1.64253 D12 -0.14963 0.00046 0.00000 0.02084 0.02088 -0.12875 D13 0.19878 0.00167 0.00000 0.06434 0.06397 0.26275 D14 2.98686 -0.00130 0.00000 -0.05966 -0.05937 2.92749 D15 -1.62905 0.00014 0.00000 0.00514 0.00500 -1.62405 D16 3.12601 -0.00016 0.00000 -0.00556 -0.00582 3.12019 D17 -0.36910 -0.00313 0.00000 -0.12957 -0.12916 -0.49826 D18 1.29818 -0.00169 0.00000 -0.06476 -0.06479 1.23339 D19 2.22932 0.00127 0.00000 0.05498 0.05461 2.28393 D20 -1.26578 -0.00170 0.00000 -0.06903 -0.06873 -1.33451 D21 0.40149 -0.00026 0.00000 -0.00422 -0.00435 0.39714 D22 1.86199 0.00138 0.00000 0.05766 0.05732 1.91930 D23 -1.63312 -0.00159 0.00000 -0.06635 -0.06602 -1.69914 D24 0.03415 -0.00016 0.00000 -0.00154 -0.00165 0.03251 D25 -2.43970 0.00015 0.00000 0.00568 0.00578 -2.43391 D26 2.44572 -0.00015 0.00000 -0.00604 -0.00621 2.43950 D27 -3.09832 -0.00011 0.00000 -0.00809 -0.00812 -3.10644 D28 -1.78014 0.00038 0.00000 0.01875 0.01899 -1.76115 D29 3.10528 0.00008 0.00000 0.00703 0.00699 3.11227 D30 -2.43876 0.00012 0.00000 0.00497 0.00508 -2.43368 D31 3.10484 0.00010 0.00000 0.00741 0.00736 3.11220 D32 1.70707 -0.00020 0.00000 -0.00432 -0.00463 1.70243 D33 2.44621 -0.00016 0.00000 -0.00637 -0.00654 2.43967 D34 -1.48162 0.00023 0.00000 0.01200 0.01185 -1.46976 D35 -2.50748 0.00029 0.00000 0.01234 0.01249 -2.49499 D36 -1.93211 0.00030 0.00000 -0.00159 -0.00166 -1.93378 D37 2.62302 0.00072 0.00000 0.02751 0.02755 2.65057 D38 1.59716 0.00079 0.00000 0.02785 0.02818 1.62534 D39 2.17252 0.00079 0.00000 0.01392 0.01403 2.18655 D40 3.03293 0.00030 0.00000 0.01331 0.01335 3.04627 D41 2.00706 0.00036 0.00000 0.01365 0.01398 2.02105 D42 2.58243 0.00037 0.00000 -0.00028 -0.00017 2.58226 D43 -2.78516 0.00026 0.00000 0.01180 0.01165 -2.77351 D44 2.47216 0.00033 0.00000 0.01214 0.01228 2.48445 D45 3.04753 0.00034 0.00000 -0.00179 -0.00187 3.04567 D46 1.46019 -0.00014 0.00000 -0.00901 -0.00883 1.45136 D47 2.49609 -0.00032 0.00000 -0.01289 -0.01301 2.48307 D48 2.00853 -0.00037 0.00000 -0.00865 -0.00856 1.99998 D49 -2.64055 -0.00072 0.00000 -0.02713 -0.02697 -2.66752 D50 -1.60466 -0.00091 0.00000 -0.03101 -0.03115 -1.63581 D51 -2.09221 -0.00096 0.00000 -0.02678 -0.02669 -2.11890 D52 -3.11423 -0.00003 0.00000 0.00085 0.00083 -3.11340 D53 -2.07833 -0.00022 0.00000 -0.00303 -0.00335 -2.08168 D54 -2.56588 -0.00027 0.00000 0.00121 0.00111 -2.56477 D55 2.69846 -0.00001 0.00000 0.00317 0.00327 2.70173 D56 -2.54883 -0.00020 0.00000 -0.00071 -0.00091 -2.54974 D57 -3.03638 -0.00025 0.00000 0.00352 0.00355 -3.03284 D58 2.58025 0.00039 0.00000 0.00041 0.00055 2.58080 D59 3.04597 0.00035 0.00000 -0.00159 -0.00162 3.04435 D60 -1.93225 0.00029 0.00000 -0.00187 -0.00192 -1.93417 D61 2.17077 0.00081 0.00000 0.01449 0.01461 2.18538 D62 3.03248 0.00030 0.00000 0.01339 0.01339 3.04587 D63 -2.78499 0.00026 0.00000 0.01139 0.01122 -2.77376 D64 -1.48002 0.00020 0.00000 0.01111 0.01093 -1.46909 D65 2.62300 0.00072 0.00000 0.02746 0.02745 2.65045 D66 2.00455 0.00040 0.00000 0.01490 0.01524 2.01979 D67 2.47027 0.00036 0.00000 0.01290 0.01307 2.48334 D68 -2.50795 0.00030 0.00000 0.01262 0.01277 -2.49518 D69 1.59508 0.00082 0.00000 0.02898 0.02929 1.62437 D70 -2.08719 0.00026 0.00000 0.00757 0.00770 -2.07948 D71 -0.88619 -0.00005 0.00000 0.00783 0.00761 -0.87858 D72 -2.56690 -0.00024 0.00000 0.00198 0.00191 -2.56499 D73 -3.03639 -0.00024 0.00000 0.00377 0.00382 -3.03257 D74 2.00741 -0.00036 0.00000 -0.00816 -0.00804 1.99937 D75 -2.09401 -0.00092 0.00000 -0.02557 -0.02548 -2.11949 D76 -3.11435 -0.00002 0.00000 0.00096 0.00093 -3.11341 D77 2.69935 -0.00002 0.00000 0.00275 0.00284 2.70219 D78 1.45996 -0.00014 0.00000 -0.00918 -0.00902 1.45094 D79 -2.64145 -0.00071 0.00000 -0.02659 -0.02646 -2.66791 D80 -2.07973 -0.00018 0.00000 -0.00207 -0.00239 -2.08212 D81 -2.54923 -0.00018 0.00000 -0.00028 -0.00048 -2.54971 D82 2.49457 -0.00031 0.00000 -0.01221 -0.01234 2.48223 D83 -1.60684 -0.00087 0.00000 -0.02962 -0.02978 -1.63662 D84 2.02531 -0.00017 0.00000 0.00140 0.00120 2.02651 D85 0.94723 -0.00017 0.00000 -0.02039 -0.02017 0.92707 D86 -0.49802 0.00053 0.00000 0.01922 0.01963 -0.47839 D87 -2.27420 -0.00119 0.00000 -0.04986 -0.04947 -2.32367 D88 1.22135 0.00167 0.00000 0.06993 0.06976 1.29111 D89 -0.14914 0.00048 0.00000 0.02081 0.02090 -0.12824 D90 -1.92532 -0.00125 0.00000 -0.04827 -0.04821 -1.97352 D91 1.57023 0.00161 0.00000 0.07152 0.07102 1.64125 D92 1.56144 0.00002 0.00000 0.00374 0.00412 1.56556 D93 -0.21474 -0.00171 0.00000 -0.06534 -0.06498 -0.27972 D94 -3.00237 0.00115 0.00000 0.05445 0.05424 -2.94813 D95 -1.36697 0.00184 0.00000 0.07359 0.07387 -1.29311 D96 3.14004 0.00011 0.00000 0.00451 0.00476 -3.13839 D97 0.35240 0.00297 0.00000 0.12430 0.12399 0.47639 D98 0.39994 -0.00024 0.00000 -0.00357 -0.00364 0.39630 D99 2.23216 0.00124 0.00000 0.05341 0.05307 2.28523 D100 -1.26430 -0.00174 0.00000 -0.07006 -0.06974 -1.33404 D101 0.03329 -0.00014 0.00000 -0.00121 -0.00126 0.03204 D102 1.86551 0.00134 0.00000 0.05577 0.05545 1.92097 D103 -1.63095 -0.00163 0.00000 -0.06770 -0.06736 -1.69830 D104 -1.63386 0.00019 0.00000 0.00724 0.00712 -1.62674 D105 0.19836 0.00167 0.00000 0.06421 0.06383 0.26219 D106 2.98508 -0.00130 0.00000 -0.05926 -0.05898 2.92610 D107 1.29421 -0.00163 0.00000 -0.06269 -0.06268 1.23153 D108 3.12643 -0.00015 0.00000 -0.00571 -0.00597 3.12046 D109 -0.37003 -0.00313 0.00000 -0.12918 -0.12878 -0.49881 Item Value Threshold Converged? Maximum Force 0.003127 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.055737 0.001800 NO RMS Displacement 0.011798 0.001200 NO Predicted change in Energy=-5.019740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518979 -0.070203 0.601563 2 1 0 0.505022 -0.308858 1.649789 3 6 0 0.524097 -1.105415 -0.316808 4 1 0 0.771053 -2.103759 -0.005495 5 1 0 0.718174 -0.887121 -1.349533 6 6 0 0.196727 1.215741 0.204206 7 1 0 0.175412 2.011437 0.926132 8 1 0 0.397106 1.517976 -0.805415 9 6 0 -1.846140 -0.059026 -1.004896 10 1 0 -1.829755 0.148515 -2.059693 11 6 0 -1.530103 -1.335066 -0.572483 12 1 0 -1.525888 -2.156203 -1.265431 13 1 0 -1.715892 -1.600292 0.450707 14 6 0 -1.848472 1.000796 -0.114720 15 1 0 -2.075789 1.992445 -0.460853 16 1 0 -2.064618 0.815406 0.919648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075141 0.000000 3 C 1.383870 2.121879 0.000000 4 H 2.137150 2.456096 1.074520 0.000000 5 H 2.124573 3.061986 1.073237 1.813681 0.000000 6 C 1.383977 2.123478 2.401332 3.375338 2.666092 7 H 2.134622 2.452773 3.373611 4.261169 3.724901 8 H 2.125266 3.062188 2.671524 3.727824 2.486693 9 C 2.859130 3.554959 2.680749 3.468347 2.716656 10 H 3.556216 4.406885 3.186001 4.007077 2.840565 11 C 2.678993 3.183289 2.082749 2.491522 2.420581 12 H 3.466778 4.004471 2.491281 2.620330 2.579430 13 H 2.712670 2.835147 2.418994 2.578080 3.110330 14 C 2.695352 3.219879 3.179001 4.063509 3.417114 15 H 3.480814 4.051098 4.046837 5.009066 4.109487 16 H 2.749629 2.898298 3.452510 4.173542 3.973880 6 7 8 9 10 6 C 0.000000 7 H 1.074599 0.000000 8 H 1.072769 1.814087 0.000000 9 C 2.694488 3.478845 2.749342 0.000000 10 H 3.220379 4.050472 2.899577 1.075146 0.000000 11 C 3.176761 4.043973 3.450832 1.383885 2.121933 12 H 4.061681 5.006655 4.172423 2.137426 2.456606 13 H 3.413051 4.104589 3.970667 2.123969 3.061600 14 C 2.081047 2.490156 2.405651 1.384067 2.123594 15 H 2.491967 2.644237 2.541467 2.134773 2.452937 16 H 2.405371 2.539344 3.086995 2.125144 3.062087 11 12 13 14 15 11 C 0.000000 12 H 1.074458 0.000000 13 H 1.073210 1.813910 0.000000 14 C 2.401491 3.375624 2.665135 0.000000 15 H 3.373805 4.261574 3.724006 1.074639 0.000000 16 H 2.671459 3.727635 2.485380 1.072850 1.814202 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 -1.397095 0.005562 -0.302298 2 1 0 -1.770942 -0.006909 -1.310272 3 6 0 -1.013777 -1.189723 0.280333 4 1 0 -1.320392 -2.124852 -0.151078 5 1 0 -0.811591 -1.216519 1.334013 6 6 0 -0.999686 1.211358 0.248622 7 1 0 -1.284300 2.135608 -0.219908 8 1 0 -0.815380 1.269987 1.303813 9 6 0 1.397325 -0.018173 0.302084 10 1 0 1.772640 -0.037555 1.309408 11 6 0 0.992023 -1.206310 -0.280324 12 1 0 1.282508 -2.147076 0.149837 13 1 0 0.787630 -1.228065 -1.333666 14 6 0 1.021114 1.194790 -0.248215 15 1 0 1.322988 2.113727 0.220051 16 1 0 0.837419 1.256632 -1.303411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5998111 3.9635657 2.4644417 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3827793821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617521707 A.U. after 11 cycles Convg = 0.7420D-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 0.009974194 0.001949180 -0.001871554 2 1 0.000139103 0.000097880 0.000101874 3 6 -0.008812466 -0.001194316 0.001665881 4 1 0.001105925 0.000156869 -0.000088192 5 1 0.003151432 -0.001044822 0.000686013 6 6 -0.008337404 -0.001763573 0.000599618 7 1 0.001285067 0.000460215 -0.000410133 8 1 0.003266500 0.001426548 0.001032155 9 6 -0.009980860 -0.001648507 0.001814485 10 1 -0.000130083 0.000102618 -0.000060079 11 6 0.008687669 0.001926059 -0.001432542 12 1 -0.001145432 -0.000199870 0.000061626 13 1 -0.002878471 -0.001597868 -0.001235651 14 6 0.008463115 0.000577699 -0.000755855 15 1 -0.001235090 -0.000106163 0.000495117 16 1 -0.003553199 0.000858050 -0.000602762 ------------------------------------------------------------------- Cartesian Forces: Max 0.009980860 RMS 0.003472732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001527033 RMS 0.000422420 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 --- -0.02492 0.00294 0.00592 0.00700 0.00761 Eigenvalues --- 0.00854 0.00918 0.00935 0.01040 0.01145 Eigenvalues --- 0.01167 0.01208 0.01209 0.01234 0.01451 Eigenvalues --- 0.01492 0.01600 0.01778 0.01944 0.02194 Eigenvalues --- 0.03132 0.03295 0.03629 0.04397 0.05614 Eigenvalues --- 0.06118 0.06244 0.07806 0.16898 0.22582 Eigenvalues --- 0.24053 0.26429 0.27130 0.27958 0.28118 Eigenvalues --- 0.29213 0.31816 0.31901 0.32152 0.33398 Eigenvalues --- 0.40419 0.40457 Eigenvectors required to have negative eigenvalues: R21 R12 R22 R24 R15 1 -0.30558 0.30275 -0.19163 -0.18751 0.18711 R13 R17 R14 R26 D16 1 0.18257 0.14141 0.13844 -0.12853 0.12441 RFO step: Lambda0=2.848910011D-08 Lambda=-2.81623763D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01133611 RMS(Int)= 0.00050660 Iteration 2 RMS(Cart)= 0.00024253 RMS(Int)= 0.00040431 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00040431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03172 0.00008 0.00000 0.00086 0.00086 2.03259 R2 2.61514 0.00006 0.00000 0.00759 0.00816 2.62330 R3 2.61534 0.00016 0.00000 0.00815 0.00850 2.62384 R4 5.40297 0.00082 0.00000 0.03962 0.03959 5.44256 R5 5.06256 0.00016 0.00000 -0.00673 -0.00731 5.05525 R6 5.12620 0.00114 0.00000 0.07508 0.07500 5.20120 R7 5.09348 0.00009 0.00000 -0.01836 -0.01862 5.07486 R8 5.19604 0.00113 0.00000 0.05799 0.05803 5.25407 R9 2.03055 0.00010 0.00000 0.00180 0.00196 2.03251 R10 2.02812 -0.00007 0.00000 0.00198 0.00237 2.03050 R11 5.06588 0.00010 0.00000 -0.01008 -0.01066 5.05522 R12 3.93583 -0.00099 0.00000 -0.09357 -0.09364 3.84219 R13 4.70784 -0.00022 0.00000 -0.04302 -0.04291 4.66493 R14 4.57124 -0.00034 0.00000 -0.03523 -0.03532 4.53591 R15 4.70829 -0.00026 0.00000 -0.04413 -0.04404 4.66425 R16 5.13374 0.00107 0.00000 0.06894 0.06889 5.20263 R17 4.57423 -0.00035 0.00000 -0.03735 -0.03743 4.53681 R18 2.03070 0.00007 0.00000 0.00197 0.00209 2.03279 R19 2.02724 -0.00011 0.00000 0.00266 0.00313 2.03037 R20 5.09184 0.00013 0.00000 -0.01648 -0.01674 5.07511 R21 3.93261 -0.00089 0.00000 -0.08782 -0.08780 3.84481 R22 4.70914 -0.00024 0.00000 -0.04332 -0.04321 4.66592 R23 4.54549 -0.00007 0.00000 -0.01442 -0.01458 4.53092 R24 4.70571 -0.00018 0.00000 -0.04015 -0.04005 4.66566 R25 5.19550 0.00116 0.00000 0.05930 0.05933 5.25484 R26 4.54602 -0.00007 0.00000 -0.01462 -0.01475 4.53127 R27 2.03173 0.00008 0.00000 0.00085 0.00085 2.03258 R28 2.61516 0.00009 0.00000 0.00764 0.00818 2.62334 R29 2.61551 0.00015 0.00000 0.00801 0.00838 2.62389 R30 2.03043 0.00010 0.00000 0.00190 0.00205 2.03248 R31 2.02807 -0.00008 0.00000 0.00206 0.00247 2.03055 R32 2.03077 0.00007 0.00000 0.00188 0.00199 2.03276 R33 2.02739 -0.00014 0.00000 0.00254 0.00302 2.03041 A1 2.07260 -0.00013 0.00000 -0.00568 -0.00555 2.06705 A2 2.07505 -0.00012 0.00000 -0.00697 -0.00700 2.06805 A3 2.13878 -0.00009 0.00000 -0.00123 -0.00148 2.13730 A4 1.88866 0.00007 0.00000 0.01098 0.01073 1.89939 A5 1.48902 0.00015 0.00000 0.01369 0.01363 1.50266 A6 1.91335 0.00001 0.00000 0.00148 0.00124 1.91460 A7 1.51728 0.00010 0.00000 0.00340 0.00337 1.52065 A8 2.10063 0.00004 0.00000 -0.00173 -0.00337 2.09727 A9 1.69525 -0.00027 0.00000 -0.01824 -0.01847 1.67678 A10 1.89777 -0.00044 0.00000 -0.02858 -0.02879 1.86898 A11 1.70598 -0.00028 0.00000 -0.02129 -0.02128 1.68471 A12 1.89262 -0.00039 0.00000 -0.02491 -0.02502 1.86760 A13 0.78051 -0.00018 0.00000 -0.00803 -0.00814 0.77237 A14 0.77628 -0.00017 0.00000 -0.00683 -0.00699 0.76929 A15 0.92645 0.00003 0.00000 0.00496 0.00477 0.93122 A16 1.02872 -0.00002 0.00000 0.00314 0.00290 1.03161 A17 1.03062 -0.00002 0.00000 0.00273 0.00249 1.03310 A18 0.94467 0.00000 0.00000 0.00348 0.00331 0.94798 A19 2.09856 0.00000 0.00000 -0.01231 -0.01319 2.08537 A20 2.07955 -0.00013 0.00000 -0.00585 -0.00730 2.07226 A21 2.17144 0.00050 0.00000 0.03753 0.03723 2.20867 A22 2.01109 -0.00041 0.00000 -0.02041 -0.02197 1.98912 A23 2.26560 0.00032 0.00000 0.02369 0.02358 2.28918 A24 1.47822 0.00028 0.00000 0.02744 0.02742 1.50564 A25 1.50156 0.00025 0.00000 0.00814 0.00848 1.51005 A26 1.43860 0.00023 0.00000 0.01122 0.01142 1.45002 A27 2.11107 0.00032 0.00000 0.02841 0.02788 2.13895 A28 0.84911 0.00004 0.00000 0.00308 0.00303 0.85214 A29 0.85337 -0.00002 0.00000 0.00426 0.00413 0.85751 A30 0.75620 -0.00005 0.00000 0.00229 0.00195 0.75816 A31 2.09410 -0.00001 0.00000 -0.01171 -0.01267 2.08143 A32 2.08116 -0.00012 0.00000 -0.00611 -0.00763 2.07354 A33 2.18777 0.00040 0.00000 0.02929 0.02918 2.21695 A34 2.01236 -0.00042 0.00000 -0.02121 -0.02265 1.98972 A35 2.26105 0.00032 0.00000 0.02356 0.02360 2.28465 A36 1.50116 0.00024 0.00000 0.01964 0.01975 1.52091 A37 1.47542 0.00032 0.00000 0.01654 0.01677 1.49219 A38 1.40134 0.00038 0.00000 0.02787 0.02797 1.42932 A39 2.09719 0.00039 0.00000 0.03551 0.03526 2.13245 A40 0.84504 0.00004 0.00000 0.00397 0.00384 0.84888 A41 0.85258 -0.00004 0.00000 0.00359 0.00339 0.85597 A42 0.75819 -0.00009 0.00000 0.00074 0.00043 0.75863 A43 0.78025 -0.00017 0.00000 -0.00778 -0.00789 0.77236 A44 0.77636 -0.00017 0.00000 -0.00695 -0.00711 0.76925 A45 2.14050 -0.00010 0.00000 -0.00235 -0.00260 2.13790 A46 0.92622 0.00003 0.00000 0.00513 0.00493 0.93115 A47 1.02845 -0.00001 0.00000 0.00331 0.00306 1.03151 A48 1.88988 0.00007 0.00000 0.01026 0.01001 1.89989 A49 1.70651 -0.00030 0.00000 -0.02192 -0.02191 1.68460 A50 1.03036 -0.00002 0.00000 0.00295 0.00271 1.03307 A51 0.94454 0.00001 0.00000 0.00360 0.00344 0.94798 A52 1.49071 0.00014 0.00000 0.01260 0.01254 1.50325 A53 1.89293 -0.00040 0.00000 -0.02534 -0.02545 1.86749 A54 1.91491 0.00000 0.00000 0.00040 0.00016 1.91507 A55 1.69399 -0.00025 0.00000 -0.01698 -0.01721 1.67678 A56 1.51880 0.00008 0.00000 0.00242 0.00239 1.52118 A57 1.89641 -0.00041 0.00000 -0.02730 -0.02750 1.86891 A58 2.07266 -0.00013 0.00000 -0.00568 -0.00558 2.06709 A59 2.07510 -0.00012 0.00000 -0.00699 -0.00704 2.06806 A60 2.10073 0.00003 0.00000 -0.00178 -0.00338 2.09735 A61 0.84932 0.00003 0.00000 0.00283 0.00276 0.85208 A62 0.85381 -0.00003 0.00000 0.00385 0.00372 0.85753 A63 2.26589 0.00032 0.00000 0.02382 0.02369 2.28958 A64 0.75583 -0.00005 0.00000 0.00262 0.00230 0.75812 A65 2.17306 0.00047 0.00000 0.03601 0.03569 2.20874 A66 1.47802 0.00030 0.00000 0.02795 0.02795 1.50597 A67 1.43708 0.00024 0.00000 0.01219 0.01240 1.44948 A68 1.50149 0.00027 0.00000 0.00867 0.00900 1.51049 A69 2.10899 0.00034 0.00000 0.02980 0.02929 2.13827 A70 2.09909 0.00000 0.00000 -0.01248 -0.01332 2.08577 A71 2.07858 -0.00013 0.00000 -0.00528 -0.00675 2.07183 A72 2.01162 -0.00041 0.00000 -0.02082 -0.02240 1.98921 A73 0.84505 0.00005 0.00000 0.00400 0.00386 0.84891 A74 0.85240 -0.00003 0.00000 0.00378 0.00358 0.85599 A75 2.26277 0.00030 0.00000 0.02205 0.02209 2.28486 A76 0.75843 -0.00009 0.00000 0.00050 0.00018 0.75861 A77 2.18736 0.00041 0.00000 0.02987 0.02974 2.21711 A78 1.50278 0.00022 0.00000 0.01815 0.01826 1.52104 A79 1.40086 0.00040 0.00000 0.02812 0.02822 1.42908 A80 1.47725 0.00029 0.00000 0.01490 0.01513 1.49238 A81 2.09674 0.00040 0.00000 0.03569 0.03543 2.13217 A82 2.09416 -0.00001 0.00000 -0.01177 -0.01269 2.08147 A83 2.08072 -0.00013 0.00000 -0.00575 -0.00729 2.07343 A84 2.01239 -0.00042 0.00000 -0.02126 -0.02265 1.98974 D1 -0.27981 -0.00076 0.00000 -0.04476 -0.04442 -0.32424 D2 -2.94791 0.00062 0.00000 0.05180 0.05168 -2.89623 D3 1.56400 0.00004 0.00000 0.01421 0.01461 1.57861 D4 -3.13765 0.00011 0.00000 0.01352 0.01382 -3.12383 D5 0.47744 0.00149 0.00000 0.11008 0.10992 0.58736 D6 -1.29383 0.00092 0.00000 0.07249 0.07285 -1.22099 D7 -2.32270 -0.00054 0.00000 -0.03177 -0.03135 -2.35405 D8 1.29239 0.00084 0.00000 0.06479 0.06476 1.35714 D9 -0.47889 0.00027 0.00000 0.02720 0.02768 -0.45120 D10 -1.97256 -0.00057 0.00000 -0.02956 -0.02946 -2.00202 D11 1.64253 0.00081 0.00000 0.06700 0.06665 1.70917 D12 -0.12875 0.00024 0.00000 0.02940 0.02957 -0.09917 D13 0.26275 0.00075 0.00000 0.04700 0.04666 0.30941 D14 2.92749 -0.00065 0.00000 -0.04995 -0.04978 2.87771 D15 -1.62405 0.00006 0.00000 0.00420 0.00415 -1.61990 D16 3.12019 -0.00013 0.00000 -0.01115 -0.01138 3.10881 D17 -0.49826 -0.00153 0.00000 -0.10810 -0.10782 -0.60607 D18 1.23339 -0.00082 0.00000 -0.05396 -0.05389 1.17950 D19 2.28393 0.00060 0.00000 0.04299 0.04260 2.32654 D20 -1.33451 -0.00080 0.00000 -0.05396 -0.05383 -1.38834 D21 0.39714 -0.00009 0.00000 0.00018 0.00009 0.39723 D22 1.91930 0.00065 0.00000 0.04632 0.04598 1.96529 D23 -1.69914 -0.00075 0.00000 -0.05063 -0.05045 -1.74960 D24 0.03251 -0.00003 0.00000 0.00351 0.00347 0.03598 D25 -2.43391 0.00015 0.00000 0.00798 0.00807 -2.42584 D26 2.43950 -0.00017 0.00000 -0.01074 -0.01087 2.42863 D27 -3.10644 -0.00008 0.00000 -0.01387 -0.01386 -3.12030 D28 -1.76115 0.00036 0.00000 0.02947 0.02965 -1.73150 D29 3.11227 0.00005 0.00000 0.01074 0.01070 3.12297 D30 -2.43368 0.00014 0.00000 0.00762 0.00772 -2.42596 D31 3.11220 0.00006 0.00000 0.01085 0.01081 3.12301 D32 1.70243 -0.00026 0.00000 -0.00787 -0.00814 1.69429 D33 2.43967 -0.00017 0.00000 -0.01100 -0.01112 2.42855 D34 -1.46976 0.00015 0.00000 0.01676 0.01655 -1.45321 D35 -2.49499 0.00022 0.00000 0.01634 0.01649 -2.47850 D36 -1.93378 0.00006 0.00000 -0.01481 -0.01489 -1.94867 D37 2.65057 0.00040 0.00000 0.03073 0.03071 2.68128 D38 1.62534 0.00047 0.00000 0.03032 0.03065 1.65599 D39 2.18655 0.00030 0.00000 -0.00084 -0.00074 2.18582 D40 3.04627 0.00019 0.00000 0.02165 0.02152 3.06779 D41 2.02105 0.00025 0.00000 0.02124 0.02146 2.04251 D42 2.58226 0.00009 0.00000 -0.00992 -0.00993 2.57233 D43 -2.77351 0.00009 0.00000 0.01869 0.01844 -2.75506 D44 2.48445 0.00016 0.00000 0.01828 0.01838 2.50283 D45 3.04567 0.00000 0.00000 -0.01288 -0.01300 3.03266 D46 1.45136 -0.00009 0.00000 -0.01172 -0.01152 1.43983 D47 2.48307 -0.00023 0.00000 -0.01488 -0.01496 2.46812 D48 1.99998 -0.00015 0.00000 -0.00670 -0.00659 1.99338 D49 -2.66752 -0.00037 0.00000 -0.02695 -0.02665 -2.69418 D50 -1.63581 -0.00051 0.00000 -0.03012 -0.03009 -1.66589 D51 -2.11890 -0.00043 0.00000 -0.02194 -0.02172 -2.14063 D52 -3.11340 0.00000 0.00000 0.00247 0.00242 -3.11098 D53 -2.08168 -0.00014 0.00000 -0.00069 -0.00101 -2.08269 D54 -2.56477 -0.00006 0.00000 0.00749 0.00735 -2.55742 D55 2.70173 0.00008 0.00000 0.00654 0.00663 2.70836 D56 -2.54974 -0.00006 0.00000 0.00337 0.00320 -2.54654 D57 -3.03284 0.00002 0.00000 0.01155 0.01157 -3.02127 D58 2.58080 0.00010 0.00000 -0.00908 -0.00907 2.57173 D59 3.04435 0.00001 0.00000 -0.01223 -0.01233 3.03202 D60 -1.93417 0.00006 0.00000 -0.01481 -0.01488 -1.94905 D61 2.18538 0.00031 0.00000 -0.00020 -0.00008 2.18530 D62 3.04587 0.00019 0.00000 0.02184 0.02169 3.06757 D63 -2.77376 0.00009 0.00000 0.01869 0.01844 -2.75533 D64 -1.46909 0.00014 0.00000 0.01612 0.01589 -1.45320 D65 2.65045 0.00039 0.00000 0.03073 0.03069 2.68114 D66 2.01979 0.00027 0.00000 0.02223 0.02246 2.04224 D67 2.48334 0.00018 0.00000 0.01908 0.01920 2.50254 D68 -2.49518 0.00022 0.00000 0.01651 0.01665 -2.47853 D69 1.62437 0.00048 0.00000 0.03112 0.03145 1.65582 D70 -2.07948 0.00019 0.00000 0.01914 0.01915 -2.06033 D71 -0.87858 -0.00002 0.00000 -0.00210 -0.00206 -0.88064 D72 -2.56499 -0.00005 0.00000 0.00779 0.00767 -2.55732 D73 -3.03257 0.00003 0.00000 0.01149 0.01151 -3.02106 D74 1.99937 -0.00015 0.00000 -0.00630 -0.00617 1.99319 D75 -2.11949 -0.00042 0.00000 -0.02134 -0.02112 -2.14061 D76 -3.11341 0.00001 0.00000 0.00250 0.00245 -3.11096 D77 2.70219 0.00008 0.00000 0.00620 0.00629 2.70848 D78 1.45094 -0.00010 0.00000 -0.01159 -0.01139 1.43955 D79 -2.66791 -0.00037 0.00000 -0.02662 -0.02634 -2.69425 D80 -2.08212 -0.00012 0.00000 -0.00021 -0.00052 -2.08264 D81 -2.54971 -0.00005 0.00000 0.00349 0.00332 -2.54638 D82 2.48223 -0.00022 0.00000 -0.01430 -0.01436 2.46787 D83 -1.63662 -0.00050 0.00000 -0.02933 -0.02930 -1.66593 D84 2.02651 -0.00011 0.00000 -0.00184 -0.00196 2.02455 D85 0.92707 -0.00010 0.00000 -0.01605 -0.01597 0.91109 D86 -0.47839 0.00027 0.00000 0.02712 0.02761 -0.45078 D87 -2.32367 -0.00054 0.00000 -0.03135 -0.03091 -2.35457 D88 1.29111 0.00084 0.00000 0.06536 0.06535 1.35646 D89 -0.12824 0.00024 0.00000 0.02929 0.02946 -0.09878 D90 -1.97352 -0.00057 0.00000 -0.02917 -0.02905 -2.00257 D91 1.64125 0.00081 0.00000 0.06753 0.06721 1.70846 D92 1.56556 0.00005 0.00000 0.01367 0.01406 1.57961 D93 -0.27972 -0.00076 0.00000 -0.04480 -0.04446 -0.32418 D94 -2.94813 0.00062 0.00000 0.05191 0.05180 -2.89633 D95 -1.29311 0.00092 0.00000 0.07235 0.07269 -1.22042 D96 -3.13839 0.00011 0.00000 0.01389 0.01417 -3.12422 D97 0.47639 0.00149 0.00000 0.11060 0.11043 0.58682 D98 0.39630 -0.00008 0.00000 0.00082 0.00076 0.39706 D99 2.28523 0.00058 0.00000 0.04189 0.04152 2.32675 D100 -1.33404 -0.00081 0.00000 -0.05428 -0.05416 -1.38820 D101 0.03204 -0.00002 0.00000 0.00389 0.00387 0.03591 D102 1.92097 0.00064 0.00000 0.04496 0.04463 1.96560 D103 -1.69830 -0.00076 0.00000 -0.05122 -0.05104 -1.74934 D104 -1.62674 0.00009 0.00000 0.00617 0.00613 -1.62061 D105 0.26219 0.00075 0.00000 0.04724 0.04689 0.30908 D106 2.92610 -0.00065 0.00000 -0.04893 -0.04878 2.87732 D107 1.23153 -0.00079 0.00000 -0.05238 -0.05230 1.17924 D108 3.12046 -0.00013 0.00000 -0.01131 -0.01154 3.10893 D109 -0.49881 -0.00152 0.00000 -0.10748 -0.10721 -0.60602 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.049604 0.001800 NO RMS Displacement 0.011318 0.001200 NO Predicted change in Energy=-1.710905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534712 -0.064178 0.597160 2 1 0 0.528291 -0.295818 1.647500 3 6 0 0.498656 -1.113233 -0.311273 4 1 0 0.764518 -2.103674 0.013023 5 1 0 0.733038 -0.913371 -1.340668 6 6 0 0.174041 1.216175 0.199076 7 1 0 0.178083 2.012345 0.922433 8 1 0 0.408220 1.532733 -0.800593 9 6 0 -1.862259 -0.060336 -0.999515 10 1 0 -1.853883 0.152482 -2.053813 11 6 0 -1.504626 -1.334218 -0.579443 12 1 0 -1.521209 -2.147975 -1.282516 13 1 0 -1.725783 -1.625586 0.430896 14 6 0 -1.825922 1.004071 -0.108640 15 1 0 -2.076829 1.990282 -0.457274 16 1 0 -2.079133 0.826672 0.920366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075599 0.000000 3 C 1.388188 2.122696 0.000000 4 H 2.133909 2.448604 1.075557 0.000000 5 H 2.125003 3.058176 1.074493 1.802856 0.000000 6 C 1.388474 2.123570 2.406652 3.377081 2.686681 7 H 2.131885 2.444583 3.375505 4.255883 3.740242 8 H 2.125991 3.057969 2.692350 3.743310 2.525988 9 C 2.880079 3.574475 2.675106 3.478566 2.753112 10 H 3.574911 4.424415 3.189502 4.027167 2.887349 11 C 2.675126 3.189091 2.033197 2.468217 2.400775 12 H 3.478822 4.026901 2.468574 2.627724 2.570848 13 H 2.752358 2.886046 2.400302 2.569978 3.113116 14 C 2.685499 3.211862 3.150825 4.047624 3.426770 15 H 3.486085 4.054994 4.035622 5.005488 4.136054 16 H 2.780335 2.930421 3.453283 4.182888 4.006037 6 7 8 9 10 6 C 0.000000 7 H 1.075708 0.000000 8 H 1.074423 1.803277 0.000000 9 C 2.685632 3.486098 2.780739 0.000000 10 H 3.212386 4.055368 2.931341 1.075595 0.000000 11 C 3.150956 4.035669 3.453592 1.388214 2.122740 12 H 4.048024 5.005762 4.183606 2.134161 2.449015 13 H 3.426176 4.135318 4.005685 2.124785 3.058057 14 C 2.034583 2.468960 2.397847 1.388503 2.123601 15 H 2.469099 2.643616 2.550036 2.131924 2.444616 16 H 2.397658 2.549675 3.105985 2.125973 3.057942 11 12 13 14 15 11 C 0.000000 12 H 1.075541 0.000000 13 H 1.074518 1.802920 0.000000 14 C 2.406757 3.377311 2.686302 0.000000 15 H 3.375595 4.256162 3.739864 1.075692 0.000000 16 H 2.692384 3.743327 2.525472 1.074448 1.803298 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 -1.411436 -0.004641 -0.285463 2 1 0 -1.797350 -0.014487 -1.289399 3 6 0 -0.979985 -1.202121 0.268573 4 1 0 -1.302559 -2.132330 -0.164417 5 1 0 -0.810846 -1.249508 1.328611 6 6 0 -0.986878 1.204442 0.249074 7 1 0 -1.305819 2.123303 -0.210401 8 1 0 -0.834491 1.276302 1.310206 9 6 0 1.411497 -0.003487 0.285420 10 1 0 1.798019 -0.012963 1.289121 11 6 0 0.981002 -1.201408 -0.268476 12 1 0 1.304564 -2.131505 0.163974 13 1 0 0.811317 -1.248419 -1.328469 14 6 0 0.985792 1.205266 -0.249023 15 1 0 1.304108 2.124404 0.210296 16 1 0 0.833102 1.276892 -1.310152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6004396 4.0103040 2.4708562 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6570449877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619197535 A.U. after 11 cycles Convg = 0.9948D-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 0.001282663 0.000686471 -0.001048844 2 1 0.000164921 0.000042034 0.000016298 3 6 -0.001390679 -0.000482593 -0.000140350 4 1 -0.000246479 -0.000072847 0.000383523 5 1 0.000510905 -0.000394310 0.000410296 6 6 -0.001206567 -0.000055928 -0.000070924 7 1 -0.000093077 0.000009149 0.000049066 8 1 0.000263834 0.000147918 0.000430001 9 6 -0.001373898 -0.000151112 0.001115534 10 1 -0.000156212 0.000004064 -0.000010689 11 6 0.001477016 -0.000027200 0.000123026 12 1 0.000244667 0.000168717 -0.000386678 13 1 -0.000427951 -0.000354740 -0.000589197 14 6 0.001184861 0.000177358 0.000130430 15 1 0.000085443 0.000058779 -0.000043806 16 1 -0.000319446 0.000244240 -0.000367687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477016 RMS 0.000577614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000274969 RMS 0.000096020 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 --- -0.02477 0.00287 0.00591 0.00716 0.00757 Eigenvalues --- 0.00850 0.00877 0.00915 0.01037 0.01141 Eigenvalues --- 0.01160 0.01200 0.01205 0.01225 0.01478 Eigenvalues --- 0.01554 0.01594 0.01767 0.01934 0.02181 Eigenvalues --- 0.03111 0.03275 0.03605 0.04359 0.05521 Eigenvalues --- 0.06012 0.06128 0.07629 0.16751 0.22488 Eigenvalues --- 0.23932 0.26344 0.26981 0.27692 0.27966 Eigenvalues --- 0.29021 0.31716 0.31807 0.32010 0.33318 Eigenvalues --- 0.40418 0.40454 Eigenvectors required to have negative eigenvalues: R21 R12 R22 R15 R24 1 -0.30667 0.30640 -0.19134 0.18803 -0.18729 R13 R17 R14 R26 R23 1 0.18345 0.14345 0.14031 -0.12956 -0.12513 RFO step: Lambda0=3.471602121D-07 Lambda=-2.00025151D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00684155 RMS(Int)= 0.00009592 Iteration 2 RMS(Cart)= 0.00004377 RMS(Int)= 0.00006254 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03259 0.00001 0.00000 0.00043 0.00043 2.03302 R2 2.62330 0.00014 0.00000 0.00264 0.00280 2.62609 R3 2.62384 0.00008 0.00000 0.00225 0.00230 2.62614 R4 5.44256 -0.00003 0.00000 -0.00056 -0.00058 5.44198 R5 5.05525 0.00000 0.00000 -0.00180 -0.00196 5.05330 R6 5.20120 0.00024 0.00000 0.03189 0.03181 5.23302 R7 5.07486 -0.00001 0.00000 -0.01319 -0.01317 5.06168 R8 5.25407 0.00013 0.00000 0.00071 0.00070 5.25477 R9 2.03251 0.00013 0.00000 0.00045 0.00050 2.03301 R10 2.03050 -0.00020 0.00000 0.00008 0.00011 2.03061 R11 5.05522 0.00001 0.00000 -0.00186 -0.00202 5.05320 R12 3.84219 -0.00023 0.00000 -0.02656 -0.02660 3.81559 R13 4.66493 -0.00015 0.00000 -0.02104 -0.02099 4.64394 R14 4.53591 -0.00014 0.00000 -0.01493 -0.01491 4.52100 R15 4.66425 -0.00015 0.00000 -0.02046 -0.02042 4.64384 R16 5.20263 0.00023 0.00000 0.03061 0.03054 5.23317 R17 4.53681 -0.00013 0.00000 -0.01568 -0.01566 4.52114 R18 2.03279 0.00007 0.00000 0.00036 0.00035 2.03314 R19 2.03037 -0.00022 0.00000 -0.00002 -0.00001 2.03036 R20 5.07511 -0.00002 0.00000 -0.01327 -0.01326 5.06185 R21 3.84481 -0.00016 0.00000 -0.02606 -0.02602 3.81878 R22 4.66592 -0.00011 0.00000 -0.02168 -0.02164 4.64428 R23 4.53092 -0.00011 0.00000 -0.01014 -0.01013 4.52079 R24 4.66566 -0.00011 0.00000 -0.02140 -0.02136 4.64430 R25 5.25484 0.00013 0.00000 0.00014 0.00012 5.25496 R26 4.53127 -0.00011 0.00000 -0.01050 -0.01049 4.52078 R27 2.03258 0.00001 0.00000 0.00043 0.00043 2.03301 R28 2.62334 0.00013 0.00000 0.00265 0.00280 2.62615 R29 2.62389 0.00007 0.00000 0.00219 0.00224 2.62613 R30 2.03248 0.00014 0.00000 0.00049 0.00054 2.03302 R31 2.03055 -0.00021 0.00000 0.00003 0.00008 2.03063 R32 2.03276 0.00008 0.00000 0.00038 0.00037 2.03313 R33 2.03041 -0.00023 0.00000 -0.00005 -0.00004 2.03037 A1 2.06705 -0.00007 0.00000 -0.00297 -0.00289 2.06416 A2 2.06805 -0.00007 0.00000 -0.00422 -0.00422 2.06383 A3 2.13730 -0.00004 0.00000 0.00007 0.00003 2.13733 A4 1.89939 -0.00001 0.00000 0.00680 0.00675 1.90614 A5 1.50266 0.00004 0.00000 0.00813 0.00815 1.51081 A6 1.91460 -0.00003 0.00000 -0.00292 -0.00295 1.91164 A7 1.52065 0.00002 0.00000 -0.00307 -0.00309 1.51756 A8 2.09727 0.00010 0.00000 0.00351 0.00335 2.10062 A9 1.67678 0.00003 0.00000 0.00021 0.00014 1.67692 A10 1.86898 -0.00004 0.00000 -0.00327 -0.00332 1.86567 A11 1.68471 0.00003 0.00000 -0.00432 -0.00429 1.68042 A12 1.86760 -0.00002 0.00000 -0.00209 -0.00211 1.86548 A13 0.77237 -0.00004 0.00000 -0.00123 -0.00121 0.77115 A14 0.76929 -0.00005 0.00000 0.00067 0.00067 0.76996 A15 0.93122 0.00007 0.00000 0.00342 0.00343 0.93465 A16 1.03161 0.00003 0.00000 0.00506 0.00505 1.03666 A17 1.03310 0.00003 0.00000 0.00394 0.00394 1.03705 A18 0.94798 0.00005 0.00000 0.00685 0.00685 0.95483 A19 2.08537 0.00004 0.00000 -0.00554 -0.00553 2.07984 A20 2.07226 -0.00009 0.00000 0.00107 0.00105 2.07331 A21 2.20867 0.00010 0.00000 0.01198 0.01177 2.22043 A22 1.98912 -0.00002 0.00000 -0.00463 -0.00475 1.98437 A23 2.28918 0.00001 0.00000 0.00166 0.00154 2.29072 A24 1.50564 -0.00001 0.00000 0.00970 0.00979 1.51543 A25 1.51005 -0.00002 0.00000 -0.00973 -0.00964 1.50041 A26 1.45002 0.00004 0.00000 -0.00729 -0.00722 1.44280 A27 2.13895 0.00006 0.00000 0.00459 0.00433 2.14328 A28 0.85214 0.00007 0.00000 0.00090 0.00095 0.85309 A29 0.85751 -0.00003 0.00000 0.00222 0.00227 0.85978 A30 0.75816 0.00000 0.00000 0.00205 0.00203 0.76019 A31 2.08143 0.00005 0.00000 -0.00367 -0.00368 2.07775 A32 2.07354 -0.00007 0.00000 0.00111 0.00107 2.07461 A33 2.21695 0.00006 0.00000 0.00623 0.00620 2.22315 A34 1.98972 -0.00004 0.00000 -0.00433 -0.00436 1.98536 A35 2.28465 0.00001 0.00000 0.00276 0.00277 2.28743 A36 1.52091 -0.00002 0.00000 0.00015 0.00016 1.52106 A37 1.49219 0.00002 0.00000 -0.00041 -0.00040 1.49179 A38 1.42932 0.00006 0.00000 0.00472 0.00470 1.43402 A39 2.13245 0.00004 0.00000 0.00779 0.00777 2.14022 A40 0.84888 0.00005 0.00000 0.00263 0.00264 0.85152 A41 0.85597 -0.00004 0.00000 0.00307 0.00308 0.85906 A42 0.75863 -0.00002 0.00000 0.00178 0.00177 0.76040 A43 0.77236 -0.00004 0.00000 -0.00123 -0.00121 0.77115 A44 0.76925 -0.00004 0.00000 0.00070 0.00071 0.76995 A45 2.13790 -0.00004 0.00000 -0.00046 -0.00049 2.13741 A46 0.93115 0.00007 0.00000 0.00346 0.00347 0.93462 A47 1.03151 0.00004 0.00000 0.00513 0.00513 1.03664 A48 1.89989 -0.00001 0.00000 0.00635 0.00631 1.90620 A49 1.68460 0.00003 0.00000 -0.00428 -0.00425 1.68034 A50 1.03307 0.00003 0.00000 0.00395 0.00395 1.03703 A51 0.94798 0.00005 0.00000 0.00684 0.00684 0.95482 A52 1.50325 0.00004 0.00000 0.00761 0.00763 1.51087 A53 1.86749 -0.00002 0.00000 -0.00206 -0.00208 1.86541 A54 1.91507 -0.00003 0.00000 -0.00334 -0.00337 1.91170 A55 1.67678 0.00002 0.00000 0.00025 0.00017 1.67695 A56 1.52118 0.00002 0.00000 -0.00353 -0.00355 1.51763 A57 1.86891 -0.00004 0.00000 -0.00318 -0.00323 1.86568 A58 2.06709 -0.00007 0.00000 -0.00304 -0.00296 2.06413 A59 2.06806 -0.00007 0.00000 -0.00421 -0.00422 2.06384 A60 2.09735 0.00010 0.00000 0.00345 0.00329 2.10064 A61 0.85208 0.00007 0.00000 0.00092 0.00096 0.85304 A62 0.85753 -0.00002 0.00000 0.00218 0.00223 0.85977 A63 2.28958 0.00001 0.00000 0.00129 0.00116 2.29075 A64 0.75812 0.00000 0.00000 0.00207 0.00206 0.76018 A65 2.20874 0.00011 0.00000 0.01184 0.01163 2.22038 A66 1.50597 -0.00001 0.00000 0.00942 0.00951 1.51548 A67 1.44948 0.00005 0.00000 -0.00683 -0.00677 1.44272 A68 1.51049 -0.00002 0.00000 -0.01011 -0.01002 1.50047 A69 2.13827 0.00006 0.00000 0.00515 0.00490 2.14317 A70 2.08577 0.00003 0.00000 -0.00583 -0.00583 2.07994 A71 2.07183 -0.00009 0.00000 0.00142 0.00140 2.07323 A72 1.98921 -0.00003 0.00000 -0.00470 -0.00481 1.98440 A73 0.84891 0.00005 0.00000 0.00262 0.00263 0.85154 A74 0.85599 -0.00004 0.00000 0.00309 0.00310 0.85908 A75 2.28486 0.00001 0.00000 0.00258 0.00260 2.28746 A76 0.75861 -0.00002 0.00000 0.00180 0.00179 0.76040 A77 2.21711 0.00006 0.00000 0.00616 0.00614 2.22324 A78 1.52104 -0.00003 0.00000 0.00001 0.00002 1.52106 A79 1.42908 0.00007 0.00000 0.00494 0.00493 1.43401 A80 1.49238 0.00002 0.00000 -0.00060 -0.00059 1.49179 A81 2.13217 0.00004 0.00000 0.00807 0.00805 2.14021 A82 2.08147 0.00004 0.00000 -0.00371 -0.00371 2.07776 A83 2.07343 -0.00007 0.00000 0.00118 0.00114 2.07458 A84 1.98974 -0.00004 0.00000 -0.00437 -0.00440 1.98534 D1 -0.32424 -0.00003 0.00000 0.00062 0.00066 -0.32358 D2 -2.89623 0.00013 0.00000 0.01938 0.01939 -2.87684 D3 1.57861 0.00008 0.00000 0.02007 0.02018 1.59878 D4 -3.12383 0.00011 0.00000 0.01342 0.01351 -3.11032 D5 0.58736 0.00027 0.00000 0.03217 0.03224 0.61960 D6 -1.22099 0.00022 0.00000 0.03287 0.03302 -1.18796 D7 -2.35405 0.00002 0.00000 0.00514 0.00522 -2.34883 D8 1.35714 0.00018 0.00000 0.02389 0.02395 1.38109 D9 -0.45120 0.00013 0.00000 0.02459 0.02474 -0.42647 D10 -2.00202 -0.00001 0.00000 0.00727 0.00730 -1.99471 D11 1.70917 0.00016 0.00000 0.02603 0.02603 1.73521 D12 -0.09917 0.00010 0.00000 0.02672 0.02682 -0.07235 D13 0.30941 0.00005 0.00000 0.00591 0.00589 0.31530 D14 2.87771 -0.00009 0.00000 -0.00844 -0.00843 2.86928 D15 -1.61990 -0.00002 0.00000 0.00391 0.00394 -1.61596 D16 3.10881 -0.00009 0.00000 -0.00666 -0.00670 3.10211 D17 -0.60607 -0.00023 0.00000 -0.02100 -0.02102 -0.62709 D18 1.17950 -0.00016 0.00000 -0.00865 -0.00865 1.17085 D19 2.32654 0.00003 0.00000 0.00961 0.00957 2.33611 D20 -1.38834 -0.00011 0.00000 -0.00473 -0.00475 -1.39310 D21 0.39723 -0.00004 0.00000 0.00762 0.00762 0.40485 D22 1.96529 0.00006 0.00000 0.01292 0.01290 1.97818 D23 -1.74960 -0.00008 0.00000 -0.00143 -0.00143 -1.75102 D24 0.03598 0.00000 0.00000 0.01092 0.01094 0.04692 D25 -2.42584 0.00008 0.00000 0.00459 0.00458 -2.42126 D26 2.42863 -0.00008 0.00000 -0.00745 -0.00746 2.42117 D27 -3.12030 -0.00003 0.00000 -0.01392 -0.01391 -3.13421 D28 -1.73150 0.00020 0.00000 0.02323 0.02321 -1.70829 D29 3.12297 0.00003 0.00000 0.01119 0.01117 3.13414 D30 -2.42596 0.00009 0.00000 0.00472 0.00471 -2.42125 D31 3.12301 0.00003 0.00000 0.01114 0.01112 3.13413 D32 1.69429 -0.00014 0.00000 -0.00090 -0.00092 1.69337 D33 2.42855 -0.00008 0.00000 -0.00737 -0.00738 2.42117 D34 -1.45321 0.00009 0.00000 0.01221 0.01216 -1.44106 D35 -2.47850 0.00011 0.00000 0.01081 0.01083 -2.46767 D36 -1.94867 -0.00008 0.00000 -0.02141 -0.02137 -1.97004 D37 2.68128 0.00015 0.00000 0.01655 0.01653 2.69780 D38 1.65599 0.00017 0.00000 0.01515 0.01520 1.67119 D39 2.18582 -0.00002 0.00000 -0.01707 -0.01700 2.16882 D40 3.06779 0.00011 0.00000 0.01990 0.01982 3.08761 D41 2.04251 0.00012 0.00000 0.01850 0.01849 2.06099 D42 2.57233 -0.00007 0.00000 -0.01372 -0.01371 2.55862 D43 -2.75506 0.00003 0.00000 0.01836 0.01828 -2.73679 D44 2.50283 0.00005 0.00000 0.01696 0.01695 2.51978 D45 3.03266 -0.00014 0.00000 -0.01526 -0.01525 3.01741 D46 1.43983 -0.00005 0.00000 -0.00542 -0.00539 1.43445 D47 2.46812 -0.00009 0.00000 -0.00570 -0.00568 2.46243 D48 1.99338 0.00000 0.00000 -0.00525 -0.00522 1.98816 D49 -2.69418 -0.00013 0.00000 -0.00971 -0.00961 -2.70379 D50 -1.66589 -0.00017 0.00000 -0.00998 -0.00991 -1.67580 D51 -2.14063 -0.00008 0.00000 -0.00953 -0.00945 -2.15008 D52 -3.11098 -0.00003 0.00000 0.00606 0.00602 -3.10495 D53 -2.08269 -0.00007 0.00000 0.00579 0.00572 -2.07697 D54 -2.55742 0.00002 0.00000 0.00624 0.00618 -2.55124 D55 2.70836 0.00004 0.00000 0.00945 0.00944 2.71780 D56 -2.54654 0.00001 0.00000 0.00917 0.00914 -2.53740 D57 -3.02127 0.00009 0.00000 0.00962 0.00960 -3.01167 D58 2.57173 -0.00006 0.00000 -0.01318 -0.01318 2.55854 D59 3.03202 -0.00013 0.00000 -0.01470 -0.01470 3.01731 D60 -1.94905 -0.00008 0.00000 -0.02108 -0.02105 -1.97010 D61 2.18530 -0.00002 0.00000 -0.01660 -0.01654 2.16876 D62 3.06757 0.00011 0.00000 0.02011 0.02003 3.08760 D63 -2.75533 0.00004 0.00000 0.01859 0.01851 -2.73682 D64 -1.45320 0.00009 0.00000 0.01221 0.01216 -1.44104 D65 2.68114 0.00015 0.00000 0.01670 0.01668 2.69781 D66 2.04224 0.00012 0.00000 0.01876 0.01875 2.06099 D67 2.50254 0.00005 0.00000 0.01724 0.01723 2.51976 D68 -2.47853 0.00011 0.00000 0.01086 0.01088 -2.46765 D69 1.65582 0.00017 0.00000 0.01534 0.01539 1.67121 D70 -2.06033 0.00010 0.00000 0.02036 0.02031 -2.04002 D71 -0.88064 -0.00004 0.00000 -0.01305 -0.01299 -0.89363 D72 -2.55732 0.00002 0.00000 0.00618 0.00613 -2.55119 D73 -3.02106 0.00009 0.00000 0.00947 0.00945 -3.01162 D74 1.99319 0.00000 0.00000 -0.00504 -0.00502 1.98818 D75 -2.14061 -0.00008 0.00000 -0.00953 -0.00945 -2.15006 D76 -3.11096 -0.00003 0.00000 0.00605 0.00601 -3.10495 D77 2.70848 0.00004 0.00000 0.00935 0.00933 2.71781 D78 1.43955 -0.00005 0.00000 -0.00517 -0.00513 1.43442 D79 -2.69425 -0.00013 0.00000 -0.00966 -0.00957 -2.70382 D80 -2.08264 -0.00007 0.00000 0.00576 0.00570 -2.07694 D81 -2.54638 0.00000 0.00000 0.00905 0.00902 -2.53737 D82 2.46787 -0.00009 0.00000 -0.00546 -0.00545 2.46243 D83 -1.66593 -0.00017 0.00000 -0.00996 -0.00988 -1.67581 D84 2.02455 -0.00005 0.00000 0.00085 0.00084 2.02539 D85 0.91109 0.00002 0.00000 -0.00487 -0.00487 0.90622 D86 -0.45078 0.00012 0.00000 0.02428 0.02443 -0.42635 D87 -2.35457 0.00002 0.00000 0.00565 0.00573 -2.34884 D88 1.35646 0.00019 0.00000 0.02445 0.02451 1.38097 D89 -0.09878 0.00009 0.00000 0.02644 0.02653 -0.07225 D90 -2.00257 -0.00001 0.00000 0.00780 0.00784 -1.99474 D91 1.70846 0.00016 0.00000 0.02660 0.02661 1.73507 D92 1.57961 0.00007 0.00000 0.01927 0.01936 1.59898 D93 -0.32418 -0.00003 0.00000 0.00063 0.00067 -0.32351 D94 -2.89633 0.00014 0.00000 0.01943 0.01944 -2.87689 D95 -1.22042 0.00021 0.00000 0.03249 0.03263 -1.18779 D96 -3.12422 0.00010 0.00000 0.01385 0.01394 -3.11028 D97 0.58682 0.00027 0.00000 0.03265 0.03271 0.61953 D98 0.39706 -0.00003 0.00000 0.00776 0.00776 0.40482 D99 2.32675 0.00003 0.00000 0.00945 0.00940 2.33615 D100 -1.38820 -0.00011 0.00000 -0.00493 -0.00495 -1.39315 D101 0.03591 0.00000 0.00000 0.01098 0.01099 0.04691 D102 1.96560 0.00006 0.00000 0.01266 0.01264 1.97824 D103 -1.74934 -0.00008 0.00000 -0.00171 -0.00171 -1.75106 D104 -1.62061 -0.00001 0.00000 0.00457 0.00459 -1.61602 D105 0.30908 0.00005 0.00000 0.00625 0.00624 0.31532 D106 2.87732 -0.00009 0.00000 -0.00812 -0.00811 2.86921 D107 1.17924 -0.00015 0.00000 -0.00843 -0.00843 1.17081 D108 3.10893 -0.00009 0.00000 -0.00675 -0.00679 3.10214 D109 -0.60602 -0.00023 0.00000 -0.02112 -0.02114 -0.62716 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.039153 0.001800 NO RMS Displacement 0.006839 0.001200 NO Predicted change in Energy=-1.030560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537251 -0.060092 0.593088 2 1 0 0.534173 -0.285068 1.645124 3 6 0 0.491362 -1.118406 -0.306381 4 1 0 0.753813 -2.105470 0.031584 5 1 0 0.739589 -0.934090 -1.335494 6 6 0 0.167735 1.218370 0.192789 7 1 0 0.176112 2.015010 0.915867 8 1 0 0.403366 1.537673 -0.805658 9 6 0 -1.865535 -0.059009 -0.994268 10 1 0 -1.861640 0.159459 -2.047669 11 6 0 -1.496629 -1.334941 -0.585405 12 1 0 -1.511198 -2.139217 -1.299778 13 1 0 -1.727513 -1.643906 0.417548 14 6 0 -1.820110 1.005134 -0.101646 15 1 0 -2.075117 1.990545 -0.450174 16 1 0 -2.075745 0.830381 0.927191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.389668 2.122418 0.000000 4 H 2.132078 2.442462 1.075824 0.000000 5 H 2.127026 3.057370 1.074553 1.800343 0.000000 6 C 1.389693 2.122235 2.411312 3.378962 2.701065 7 H 2.130882 2.439340 3.378101 4.253710 3.752776 8 H 2.127738 3.057095 2.704029 3.754501 2.550174 9 C 2.879770 3.574366 2.674037 3.478700 2.769273 10 H 3.574419 4.424279 3.194001 4.036556 2.910230 11 C 2.674089 3.194003 2.019122 2.457413 2.392486 12 H 3.478770 4.036566 2.457466 2.627534 2.553361 13 H 2.769193 2.910087 2.392411 2.553231 3.108631 14 C 2.678527 3.202885 3.145511 4.039639 3.440208 15 H 3.481088 4.046861 4.033989 5.001227 4.154498 16 H 2.780704 2.927683 3.451016 4.174654 4.019852 6 7 8 9 10 6 C 0.000000 7 H 1.075894 0.000000 8 H 1.074418 1.800873 0.000000 9 C 2.678617 3.481162 2.780805 0.000000 10 H 3.203015 4.046980 2.927852 1.075823 0.000000 11 C 3.145646 4.034111 3.451146 1.389699 2.122423 12 H 4.039797 5.001370 4.174833 2.132172 2.442552 13 H 3.440218 4.154488 4.019866 2.127010 3.057353 14 C 2.020814 2.457658 2.392295 1.389690 2.122238 15 H 2.457649 2.633382 2.544473 2.130876 2.439352 16 H 2.392297 2.544471 3.106287 2.127724 3.057085 11 12 13 14 15 11 C 0.000000 12 H 1.075826 0.000000 13 H 1.074561 1.800370 0.000000 14 C 2.411351 3.379037 2.701027 0.000000 15 H 3.378134 4.253794 3.752732 1.075888 0.000000 16 H 2.704061 3.754547 2.550117 1.074428 1.800865 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 -1.412557 -0.002326 -0.279142 2 1 0 -1.803038 -0.005883 -1.281598 3 6 0 -0.974629 -1.205575 0.260848 4 1 0 -1.299590 -2.129313 -0.184691 5 1 0 -0.817078 -1.269798 1.321845 6 6 0 -0.978759 1.205722 0.253478 7 1 0 -1.301947 2.124353 -0.203923 8 1 0 -0.827772 1.280343 1.314613 9 6 0 1.412582 -0.000851 0.279126 10 1 0 1.803141 -0.003992 1.281547 11 6 0 0.975937 -1.204620 -0.260823 12 1 0 1.301854 -2.128049 0.184663 13 1 0 0.818352 -1.268937 -1.321818 14 6 0 0.977434 1.206719 -0.253470 15 1 0 1.299666 2.125701 0.203885 16 1 0 0.826365 1.281158 -1.314617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918910 4.0336504 2.4730029 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7644411796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619311818 A.U. after 11 cycles Convg = 0.2282D-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 -0.000083083 0.000412584 -0.000509854 2 1 0.000075661 -0.000022756 -0.000042988 3 6 0.000002197 0.000069270 -0.000252805 4 1 -0.000171526 -0.000066461 0.000356184 5 1 0.000011240 0.000003514 0.000206281 6 6 0.000263357 -0.000254262 0.000046782 7 1 -0.000042264 -0.000014194 0.000144040 8 1 -0.000063926 -0.000144703 0.000078310 9 6 0.000008944 0.000153224 0.000624516 10 1 -0.000063354 -0.000053138 0.000022932 11 6 -0.000004211 0.000001526 0.000281353 12 1 0.000160774 0.000135229 -0.000345312 13 1 -0.000025430 0.000075152 -0.000196676 14 6 -0.000202612 -0.000276635 -0.000143103 15 1 0.000035408 0.000058845 -0.000138852 16 1 0.000098825 -0.000077196 -0.000130810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624516 RMS 0.000194225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000233534 RMS 0.000047645 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 --- -0.02475 0.00231 0.00590 0.00711 0.00748 Eigenvalues --- 0.00837 0.00851 0.00915 0.01038 0.01140 Eigenvalues --- 0.01158 0.01198 0.01204 0.01223 0.01475 Eigenvalues --- 0.01571 0.01592 0.01765 0.01931 0.02179 Eigenvalues --- 0.03107 0.03270 0.03600 0.04352 0.05494 Eigenvalues --- 0.05982 0.06100 0.07575 0.16707 0.22454 Eigenvalues --- 0.23900 0.26315 0.26929 0.27599 0.27934 Eigenvalues --- 0.28923 0.31703 0.31792 0.31964 0.33296 Eigenvalues --- 0.40417 0.40453 Eigenvectors required to have negative eigenvalues: R12 R21 R15 R22 R13 1 -0.31029 0.30399 -0.19048 0.18851 -0.18595 R24 R17 R14 R26 R23 1 0.18452 -0.14626 -0.14293 0.12863 0.12423 RFO step: Lambda0=6.844622983D-07 Lambda=-1.92019219D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00314405 RMS(Int)= 0.00001672 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 -0.00004 0.00000 0.00006 0.00006 2.03308 R2 2.62609 -0.00009 0.00000 -0.00056 -0.00053 2.62556 R3 2.62614 -0.00023 0.00000 -0.00067 -0.00066 2.62548 R4 5.44198 -0.00007 0.00000 -0.00191 -0.00191 5.44006 R5 5.05330 -0.00005 0.00000 0.00358 0.00356 5.05685 R6 5.23302 -0.00002 0.00000 0.01283 0.01282 5.24584 R7 5.06168 -0.00007 0.00000 -0.00321 -0.00321 5.05847 R8 5.25477 -0.00009 0.00000 -0.00565 -0.00565 5.24912 R9 2.03301 0.00009 0.00000 0.00025 0.00026 2.03327 R10 2.03061 -0.00015 0.00000 -0.00045 -0.00045 2.03016 R11 5.05320 -0.00005 0.00000 0.00377 0.00375 5.05695 R12 3.81559 0.00001 0.00000 0.00115 0.00115 3.81673 R13 4.64394 0.00001 0.00000 -0.00153 -0.00153 4.64241 R14 4.52100 -0.00003 0.00000 0.00007 0.00008 4.52108 R15 4.64384 0.00002 0.00000 -0.00133 -0.00133 4.64251 R16 5.23317 -0.00002 0.00000 0.01279 0.01278 5.24595 R17 4.52114 -0.00003 0.00000 -0.00003 -0.00002 4.52113 R18 2.03314 0.00002 0.00000 0.00020 0.00020 2.03334 R19 2.03036 -0.00010 0.00000 -0.00035 -0.00035 2.03000 R20 5.06185 -0.00007 0.00000 -0.00342 -0.00342 5.05843 R21 3.81878 0.00009 0.00000 -0.00122 -0.00122 3.81756 R22 4.64428 0.00008 0.00000 -0.00139 -0.00138 4.64290 R23 4.52079 -0.00001 0.00000 -0.00007 -0.00007 4.52072 R24 4.64430 0.00008 0.00000 -0.00137 -0.00137 4.64294 R25 5.25496 -0.00009 0.00000 -0.00590 -0.00590 5.24906 R26 4.52078 -0.00001 0.00000 -0.00006 -0.00006 4.52073 R27 2.03301 -0.00003 0.00000 0.00007 0.00007 2.03308 R28 2.62615 -0.00011 0.00000 -0.00060 -0.00057 2.62558 R29 2.62613 -0.00023 0.00000 -0.00068 -0.00067 2.62546 R30 2.03302 0.00009 0.00000 0.00026 0.00027 2.03329 R31 2.03063 -0.00015 0.00000 -0.00049 -0.00049 2.03014 R32 2.03313 0.00003 0.00000 0.00022 0.00022 2.03335 R33 2.03037 -0.00011 0.00000 -0.00037 -0.00038 2.03000 A1 2.06416 -0.00002 0.00000 -0.00124 -0.00124 2.06292 A2 2.06383 0.00000 0.00000 -0.00107 -0.00107 2.06276 A3 2.13733 -0.00002 0.00000 0.00000 -0.00001 2.13733 A4 1.90614 -0.00001 0.00000 0.00269 0.00268 1.90882 A5 1.51081 0.00002 0.00000 0.00346 0.00347 1.51427 A6 1.91164 0.00000 0.00000 -0.00193 -0.00193 1.90971 A7 1.51756 0.00001 0.00000 -0.00218 -0.00218 1.51537 A8 2.10062 0.00001 0.00000 0.00234 0.00233 2.10296 A9 1.67692 -0.00003 0.00000 0.00220 0.00219 1.67911 A10 1.86567 -0.00004 0.00000 0.00063 0.00061 1.86628 A11 1.68042 -0.00001 0.00000 -0.00067 -0.00067 1.67974 A12 1.86548 -0.00003 0.00000 0.00079 0.00078 1.86626 A13 0.77115 -0.00004 0.00000 -0.00064 -0.00064 0.77052 A14 0.76996 -0.00005 0.00000 0.00035 0.00035 0.77031 A15 0.93465 -0.00005 0.00000 0.00039 0.00040 0.93504 A16 1.03666 -0.00006 0.00000 0.00091 0.00091 1.03757 A17 1.03705 -0.00006 0.00000 0.00057 0.00057 1.03762 A18 0.95483 -0.00006 0.00000 0.00147 0.00147 0.95630 A19 2.07984 -0.00002 0.00000 -0.00229 -0.00230 2.07753 A20 2.07331 -0.00003 0.00000 0.00093 0.00094 2.07425 A21 2.22043 0.00002 0.00000 0.00175 0.00169 2.22213 A22 1.98437 0.00005 0.00000 0.00167 0.00167 1.98604 A23 2.29072 -0.00005 0.00000 -0.00250 -0.00253 2.28819 A24 1.51543 0.00000 0.00000 0.00363 0.00367 1.51910 A25 1.50041 -0.00002 0.00000 -0.00631 -0.00629 1.49411 A26 1.44280 0.00000 0.00000 -0.00549 -0.00547 1.43733 A27 2.14328 -0.00001 0.00000 -0.00135 -0.00138 2.14191 A28 0.85309 -0.00001 0.00000 -0.00103 -0.00102 0.85206 A29 0.85978 -0.00005 0.00000 -0.00040 -0.00039 0.85939 A30 0.76019 0.00000 0.00000 0.00053 0.00053 0.76073 A31 2.07775 0.00000 0.00000 -0.00084 -0.00085 2.07691 A32 2.07461 -0.00001 0.00000 -0.00011 -0.00011 2.07450 A33 2.22315 0.00001 0.00000 -0.00061 -0.00062 2.22254 A34 1.98536 0.00003 0.00000 0.00125 0.00125 1.98661 A35 2.28743 -0.00005 0.00000 0.00020 0.00020 2.28763 A36 1.52106 0.00000 0.00000 -0.00076 -0.00076 1.52030 A37 1.49179 0.00000 0.00000 0.00081 0.00081 1.49260 A38 1.43402 -0.00001 0.00000 0.00150 0.00150 1.43552 A39 2.14022 -0.00004 0.00000 0.00089 0.00089 2.14111 A40 0.85152 -0.00004 0.00000 0.00017 0.00017 0.85170 A41 0.85906 -0.00006 0.00000 0.00020 0.00020 0.85925 A42 0.76040 -0.00002 0.00000 0.00043 0.00043 0.76082 A43 0.77115 -0.00004 0.00000 -0.00065 -0.00065 0.77050 A44 0.76995 -0.00005 0.00000 0.00036 0.00036 0.77031 A45 2.13741 -0.00002 0.00000 -0.00008 -0.00009 2.13732 A46 0.93462 -0.00005 0.00000 0.00041 0.00041 0.93504 A47 1.03664 -0.00006 0.00000 0.00092 0.00092 1.03756 A48 1.90620 -0.00001 0.00000 0.00261 0.00261 1.90880 A49 1.68034 0.00000 0.00000 -0.00059 -0.00059 1.67975 A50 1.03703 -0.00006 0.00000 0.00056 0.00057 1.03759 A51 0.95482 -0.00006 0.00000 0.00144 0.00144 0.95626 A52 1.51087 0.00001 0.00000 0.00338 0.00338 1.51426 A53 1.86541 -0.00002 0.00000 0.00086 0.00085 1.86626 A54 1.91170 0.00000 0.00000 -0.00198 -0.00198 1.90971 A55 1.67695 -0.00003 0.00000 0.00214 0.00212 1.67908 A56 1.51763 0.00001 0.00000 -0.00226 -0.00226 1.51537 A57 1.86568 -0.00005 0.00000 0.00057 0.00055 1.86623 A58 2.06413 -0.00001 0.00000 -0.00124 -0.00123 2.06290 A59 2.06384 0.00000 0.00000 -0.00107 -0.00107 2.06278 A60 2.10064 0.00001 0.00000 0.00232 0.00231 2.10296 A61 0.85304 0.00000 0.00000 -0.00098 -0.00097 0.85207 A62 0.85977 -0.00005 0.00000 -0.00038 -0.00037 0.85939 A63 2.29075 -0.00004 0.00000 -0.00258 -0.00261 2.28813 A64 0.76018 0.00000 0.00000 0.00053 0.00053 0.76071 A65 2.22038 0.00003 0.00000 0.00183 0.00178 2.22215 A66 1.51548 0.00000 0.00000 0.00353 0.00357 1.51905 A67 1.44272 0.00000 0.00000 -0.00541 -0.00539 1.43733 A68 1.50047 -0.00002 0.00000 -0.00644 -0.00642 1.49405 A69 2.14317 -0.00001 0.00000 -0.00125 -0.00128 2.14189 A70 2.07994 -0.00003 0.00000 -0.00244 -0.00245 2.07749 A71 2.07323 -0.00003 0.00000 0.00104 0.00106 2.07428 A72 1.98440 0.00005 0.00000 0.00167 0.00167 1.98607 A73 0.85154 -0.00004 0.00000 0.00014 0.00014 0.85169 A74 0.85908 -0.00006 0.00000 0.00016 0.00016 0.85924 A75 2.28746 -0.00006 0.00000 0.00015 0.00015 2.28761 A76 0.76040 -0.00002 0.00000 0.00043 0.00043 0.76083 A77 2.22324 0.00001 0.00000 -0.00072 -0.00073 2.22251 A78 1.52106 0.00000 0.00000 -0.00078 -0.00078 1.52028 A79 1.43401 -0.00002 0.00000 0.00149 0.00150 1.43550 A80 1.49179 0.00001 0.00000 0.00080 0.00080 1.49259 A81 2.14021 -0.00004 0.00000 0.00090 0.00089 2.14110 A82 2.07776 0.00000 0.00000 -0.00082 -0.00082 2.07693 A83 2.07458 -0.00001 0.00000 -0.00005 -0.00004 2.07453 A84 1.98534 0.00002 0.00000 0.00123 0.00123 1.98657 D1 -0.32358 0.00004 0.00000 0.00642 0.00642 -0.31715 D2 -2.87684 0.00003 0.00000 0.00531 0.00531 -2.87154 D3 1.59878 0.00004 0.00000 0.01117 0.01118 1.60996 D4 -3.11032 0.00005 0.00000 0.00654 0.00656 -3.10377 D5 0.61960 0.00004 0.00000 0.00543 0.00544 0.62503 D6 -1.18796 0.00005 0.00000 0.01130 0.01131 -1.17665 D7 -2.34883 0.00007 0.00000 0.00777 0.00779 -2.34104 D8 1.38109 0.00005 0.00000 0.00666 0.00667 1.38776 D9 -0.42647 0.00007 0.00000 0.01252 0.01254 -0.41393 D10 -1.99471 0.00006 0.00000 0.00911 0.00912 -1.98560 D11 1.73521 0.00004 0.00000 0.00800 0.00800 1.74321 D12 -0.07235 0.00005 0.00000 0.01386 0.01387 -0.05848 D13 0.31530 -0.00002 0.00000 0.00034 0.00034 0.31564 D14 2.86928 0.00000 0.00000 0.00128 0.00128 2.87057 D15 -1.61596 -0.00003 0.00000 0.00292 0.00292 -1.61304 D16 3.10211 -0.00004 0.00000 0.00018 0.00017 3.10228 D17 -0.62709 -0.00001 0.00000 0.00112 0.00112 -0.62597 D18 1.17085 -0.00004 0.00000 0.00276 0.00275 1.17360 D19 2.33611 -0.00004 0.00000 0.00271 0.00271 2.33881 D20 -1.39310 -0.00002 0.00000 0.00365 0.00365 -1.38944 D21 0.40485 -0.00005 0.00000 0.00529 0.00529 0.41013 D22 1.97818 -0.00002 0.00000 0.00452 0.00452 1.98270 D23 -1.75102 0.00000 0.00000 0.00547 0.00547 -1.74555 D24 0.04692 -0.00002 0.00000 0.00710 0.00710 0.05403 D25 -2.42126 0.00001 0.00000 0.00132 0.00132 -2.41994 D26 2.42117 0.00003 0.00000 -0.00139 -0.00139 2.41978 D27 -3.13421 0.00001 0.00000 -0.00623 -0.00623 -3.14044 D28 -1.70829 0.00001 0.00000 0.00892 0.00892 -1.69937 D29 3.13414 0.00003 0.00000 0.00621 0.00621 3.14035 D30 -2.42125 0.00001 0.00000 0.00137 0.00137 -2.41988 D31 3.13413 0.00002 0.00000 0.00617 0.00616 3.14029 D32 1.69337 0.00004 0.00000 0.00345 0.00345 1.69683 D33 2.42117 0.00002 0.00000 -0.00138 -0.00138 2.41979 D34 -1.44106 0.00005 0.00000 0.00570 0.00569 -1.43536 D35 -2.46767 0.00002 0.00000 0.00430 0.00430 -2.46337 D36 -1.97004 -0.00007 0.00000 -0.01181 -0.01180 -1.98184 D37 2.69780 0.00006 0.00000 0.00626 0.00626 2.70406 D38 1.67119 0.00003 0.00000 0.00486 0.00486 1.67605 D39 2.16882 -0.00006 0.00000 -0.01125 -0.01123 2.15758 D40 3.08761 0.00005 0.00000 0.00989 0.00989 3.09750 D41 2.06099 0.00002 0.00000 0.00849 0.00849 2.06949 D42 2.55862 -0.00006 0.00000 -0.00761 -0.00760 2.55102 D43 -2.73679 0.00005 0.00000 0.00992 0.00992 -2.72687 D44 2.51978 0.00002 0.00000 0.00852 0.00852 2.52830 D45 3.01741 -0.00006 0.00000 -0.00758 -0.00757 3.00983 D46 1.43445 -0.00002 0.00000 -0.00044 -0.00044 1.43401 D47 2.46243 0.00001 0.00000 0.00002 0.00002 2.46245 D48 1.98816 0.00002 0.00000 -0.00307 -0.00307 1.98509 D49 -2.70379 -0.00005 0.00000 -0.00144 -0.00143 -2.70522 D50 -1.67580 -0.00002 0.00000 -0.00098 -0.00098 -1.67678 D51 -2.15008 -0.00001 0.00000 -0.00407 -0.00406 -2.15414 D52 -3.10495 -0.00004 0.00000 0.00438 0.00437 -3.10058 D53 -2.07697 -0.00001 0.00000 0.00484 0.00483 -2.07214 D54 -2.55124 0.00000 0.00000 0.00175 0.00174 -2.54950 D55 2.71780 -0.00003 0.00000 0.00570 0.00570 2.72350 D56 -2.53740 0.00000 0.00000 0.00616 0.00616 -2.53124 D57 -3.01167 0.00001 0.00000 0.00307 0.00307 -3.00860 D58 2.55854 -0.00006 0.00000 -0.00747 -0.00746 2.55109 D59 3.01731 -0.00006 0.00000 -0.00741 -0.00740 3.00991 D60 -1.97010 -0.00007 0.00000 -0.01167 -0.01166 -1.98176 D61 2.16876 -0.00006 0.00000 -0.01112 -0.01111 2.15765 D62 3.08760 0.00005 0.00000 0.00995 0.00995 3.09754 D63 -2.73682 0.00005 0.00000 0.01000 0.01000 -2.72682 D64 -1.44104 0.00005 0.00000 0.00575 0.00574 -1.43530 D65 2.69781 0.00006 0.00000 0.00630 0.00630 2.70411 D66 2.06099 0.00002 0.00000 0.00851 0.00851 2.06950 D67 2.51976 0.00002 0.00000 0.00856 0.00856 2.52833 D68 -2.46765 0.00002 0.00000 0.00430 0.00431 -2.46334 D69 1.67121 0.00002 0.00000 0.00486 0.00486 1.67607 D70 -2.04002 0.00001 0.00000 0.00907 0.00907 -2.03095 D71 -0.89363 0.00000 0.00000 -0.00749 -0.00749 -0.90112 D72 -2.55119 -0.00001 0.00000 0.00170 0.00170 -2.54949 D73 -3.01162 0.00001 0.00000 0.00302 0.00302 -3.00860 D74 1.98818 0.00002 0.00000 -0.00305 -0.00305 1.98513 D75 -2.15006 -0.00001 0.00000 -0.00409 -0.00409 -2.15415 D76 -3.10495 -0.00005 0.00000 0.00436 0.00436 -3.10059 D77 2.71781 -0.00003 0.00000 0.00567 0.00567 2.72348 D78 1.43442 -0.00002 0.00000 -0.00040 -0.00039 1.43403 D79 -2.70382 -0.00005 0.00000 -0.00144 -0.00144 -2.70525 D80 -2.07694 -0.00002 0.00000 0.00478 0.00478 -2.07217 D81 -2.53737 -0.00001 0.00000 0.00610 0.00609 -2.53128 D82 2.46243 0.00001 0.00000 0.00003 0.00003 2.46245 D83 -1.67581 -0.00002 0.00000 -0.00102 -0.00102 -1.67683 D84 2.02539 0.00000 0.00000 0.00315 0.00314 2.02853 D85 0.90622 0.00002 0.00000 -0.00284 -0.00284 0.90338 D86 -0.42635 0.00006 0.00000 0.01238 0.01240 -0.41395 D87 -2.34884 0.00006 0.00000 0.00786 0.00787 -2.34097 D88 1.38097 0.00006 0.00000 0.00680 0.00681 1.38778 D89 -0.07225 0.00005 0.00000 0.01374 0.01375 -0.05849 D90 -1.99474 0.00005 0.00000 0.00922 0.00922 -1.98551 D91 1.73507 0.00004 0.00000 0.00816 0.00816 1.74323 D92 1.59898 0.00003 0.00000 0.01093 0.01093 1.60991 D93 -0.32351 0.00004 0.00000 0.00640 0.00641 -0.31711 D94 -2.87689 0.00003 0.00000 0.00535 0.00534 -2.87155 D95 -1.18779 0.00004 0.00000 0.01111 0.01112 -1.17667 D96 -3.11028 0.00005 0.00000 0.00658 0.00660 -3.10368 D97 0.61953 0.00004 0.00000 0.00553 0.00553 0.62506 D98 0.40482 -0.00004 0.00000 0.00530 0.00530 0.41011 D99 2.33615 -0.00004 0.00000 0.00263 0.00262 2.33877 D100 -1.39315 -0.00002 0.00000 0.00369 0.00369 -1.38946 D101 0.04691 -0.00002 0.00000 0.00709 0.00709 0.05400 D102 1.97824 -0.00002 0.00000 0.00442 0.00442 1.98266 D103 -1.75106 0.00000 0.00000 0.00548 0.00549 -1.74557 D104 -1.61602 -0.00003 0.00000 0.00297 0.00297 -1.61305 D105 0.31532 -0.00002 0.00000 0.00029 0.00029 0.31561 D106 2.86921 0.00000 0.00000 0.00136 0.00136 2.87057 D107 1.17081 -0.00004 0.00000 0.00275 0.00275 1.17355 D108 3.10214 -0.00004 0.00000 0.00008 0.00007 3.10221 D109 -0.62716 -0.00001 0.00000 0.00114 0.00114 -0.62602 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.019817 0.001800 NO RMS Displacement 0.003144 0.001200 NO Predicted change in Energy=-9.313543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537665 -0.058083 0.591544 2 1 0 0.535656 -0.280121 1.644242 3 6 0 0.491428 -1.119824 -0.303423 4 1 0 0.749372 -2.105619 0.042071 5 1 0 0.743141 -0.941593 -1.332515 6 6 0 0.167729 1.219349 0.189568 7 1 0 0.177682 2.016835 0.911849 8 1 0 0.400965 1.536282 -0.809995 9 6 0 -1.866381 -0.057933 -0.992059 10 1 0 -1.864228 0.163092 -2.044969 11 6 0 -1.496458 -1.334961 -0.588605 12 1 0 -1.507365 -2.133894 -1.309228 13 1 0 -1.729175 -1.650295 0.411663 14 6 0 -1.820275 1.004760 -0.098300 15 1 0 -2.076915 1.990207 -0.445879 16 1 0 -2.072926 0.828168 0.930753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389387 2.121427 0.000000 4 H 2.130526 2.438251 1.075961 0.000000 5 H 2.127161 3.056415 1.074317 1.801244 0.000000 6 C 1.389342 2.121286 2.412374 3.378679 2.705089 7 H 2.130134 2.437324 3.378454 4.251820 3.756223 8 H 2.127205 3.056263 2.705494 3.756441 2.555382 9 C 2.878757 3.573406 2.676022 3.479168 2.776035 10 H 3.573404 4.423365 3.198120 4.041497 2.919982 11 C 2.675972 3.198089 2.019728 2.456708 2.392476 12 H 3.479091 4.041459 2.456655 2.630527 2.546940 13 H 2.775979 2.919946 2.392451 2.546981 3.107533 14 C 2.676828 3.199653 3.146411 4.036985 3.447126 15 H 3.479622 4.043330 4.035960 5.000178 4.163447 16 H 2.777713 2.922682 3.448735 4.166800 4.023017 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074232 1.801537 0.000000 9 C 2.676807 3.479616 2.777684 0.000000 10 H 3.199639 4.043332 2.922655 1.075861 0.000000 11 C 3.146358 4.035919 3.448661 1.389395 2.121419 12 H 4.036901 5.000112 4.166672 2.130517 2.438199 13 H 3.447089 4.163428 4.022962 2.127176 3.056412 14 C 2.020168 2.456935 2.392266 1.389333 2.121287 15 H 2.456918 2.631985 2.545294 2.130144 2.437350 16 H 2.392260 2.545294 3.106729 2.127215 3.056273 11 12 13 14 15 11 C 0.000000 12 H 1.075970 0.000000 13 H 1.074304 1.801259 0.000000 14 C 2.412374 3.378670 2.705121 0.000000 15 H 3.378467 4.251819 3.756268 1.076002 0.000000 16 H 2.705529 3.756486 2.555464 1.074229 1.801517 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 -1.412302 0.000140 -0.277839 2 1 0 -1.803645 -0.000254 -1.280000 3 6 0 -0.976869 -1.205824 0.257367 4 1 0 -1.301136 -2.125927 -0.196454 5 1 0 -0.822854 -1.276544 1.318232 6 6 0 -0.976722 1.206550 0.256124 7 1 0 -1.300120 2.125891 -0.199945 8 1 0 -0.823474 1.278838 1.316908 9 6 0 1.412318 -0.000642 0.277824 10 1 0 1.803658 -0.001291 1.279986 11 6 0 0.976164 -1.206356 -0.257378 12 1 0 1.299874 -2.126635 0.196505 13 1 0 0.822092 -1.277019 -1.318226 14 6 0 0.977425 1.206017 -0.256113 15 1 0 1.301304 2.125183 0.199976 16 1 0 0.824213 1.278444 -1.316890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904703 4.0348705 2.4721332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7679585255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322142 A.U. after 10 cycles Convg = 0.6903D-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 -0.000022093 0.000056184 0.000016304 2 1 0.000015979 -0.000011749 -0.000009771 3 6 0.000008773 0.000054983 -0.000051234 4 1 -0.000018312 -0.000007898 0.000071721 5 1 -0.000045057 -0.000013947 0.000024452 6 6 0.000121195 -0.000110074 0.000056622 7 1 -0.000004116 0.000006569 -0.000012978 8 1 -0.000037284 0.000017033 -0.000014697 9 6 0.000011950 0.000048591 0.000007624 10 1 -0.000012266 -0.000016268 0.000004128 11 6 -0.000016778 0.000023965 0.000047377 12 1 0.000010795 0.000027615 -0.000060314 13 1 0.000041382 0.000006376 -0.000018320 14 6 -0.000088091 -0.000094154 -0.000097160 15 1 0.000001787 -0.000001836 0.000012206 16 1 0.000032137 0.000014610 0.000024040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121195 RMS 0.000043629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054692 RMS 0.000010569 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02471 0.00201 0.00590 0.00701 0.00746 Eigenvalues --- 0.00848 0.00855 0.00915 0.01038 0.01140 Eigenvalues --- 0.01159 0.01198 0.01204 0.01223 0.01476 Eigenvalues --- 0.01569 0.01592 0.01764 0.01931 0.02177 Eigenvalues --- 0.03105 0.03271 0.03600 0.04350 0.05491 Eigenvalues --- 0.05979 0.06100 0.07573 0.16702 0.22448 Eigenvalues --- 0.23897 0.26308 0.26921 0.27582 0.27934 Eigenvalues --- 0.28909 0.31704 0.31794 0.31954 0.33290 Eigenvalues --- 0.40417 0.40453 Eigenvectors required to have negative eigenvalues: R12 R21 R15 R22 R13 1 -0.31114 0.30329 -0.19126 0.18771 -0.18677 R24 R17 R14 R26 R23 1 0.18372 -0.14707 -0.14367 0.12857 0.12420 RFO step: Lambda0=7.010997092D-08 Lambda=-8.02400368D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066931 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R2 2.62556 -0.00002 0.00000 -0.00016 -0.00016 2.62540 R3 2.62548 -0.00005 0.00000 -0.00004 -0.00004 2.62544 R4 5.44006 0.00002 0.00000 0.00053 0.00053 5.44059 R5 5.05685 0.00000 0.00000 0.00153 0.00153 5.05839 R6 5.24584 -0.00001 0.00000 0.00154 0.00154 5.24738 R7 5.05847 0.00000 0.00000 -0.00021 -0.00021 5.05826 R8 5.24912 -0.00001 0.00000 -0.00168 -0.00168 5.24744 R9 2.03327 0.00002 0.00000 0.00006 0.00006 2.03333 R10 2.03016 -0.00002 0.00000 -0.00019 -0.00019 2.02997 R11 5.05695 -0.00001 0.00000 0.00139 0.00139 5.05834 R12 3.81673 0.00000 0.00000 0.00121 0.00121 3.81794 R13 4.64241 0.00001 0.00000 0.00108 0.00108 4.64349 R14 4.52108 -0.00002 0.00000 -0.00090 -0.00090 4.52018 R15 4.64251 0.00001 0.00000 0.00096 0.00096 4.64346 R16 5.24595 -0.00002 0.00000 0.00133 0.00133 5.24727 R17 4.52113 -0.00002 0.00000 -0.00099 -0.00099 4.52013 R18 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R19 2.03000 0.00001 0.00000 -0.00003 -0.00003 2.02998 R20 5.05843 0.00000 0.00000 -0.00015 -0.00015 5.05828 R21 3.81756 0.00003 0.00000 0.00022 0.00022 3.81779 R22 4.64290 0.00002 0.00000 0.00018 0.00018 4.64308 R23 4.52072 0.00000 0.00000 -0.00039 -0.00039 4.52032 R24 4.64294 0.00002 0.00000 0.00016 0.00016 4.64310 R25 5.24906 -0.00001 0.00000 -0.00164 -0.00164 5.24742 R26 4.52073 0.00000 0.00000 -0.00044 -0.00044 4.52028 R27 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R28 2.62558 -0.00003 0.00000 -0.00019 -0.00018 2.62539 R29 2.62546 -0.00005 0.00000 -0.00002 -0.00001 2.62544 R30 2.03329 0.00001 0.00000 0.00005 0.00005 2.03334 R31 2.03014 -0.00001 0.00000 -0.00018 -0.00018 2.02996 R32 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R33 2.03000 0.00002 0.00000 -0.00002 -0.00002 2.02998 A1 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06284 A2 2.06276 0.00001 0.00000 0.00006 0.00006 2.06282 A3 2.13733 0.00000 0.00000 0.00044 0.00044 2.13777 A4 1.90882 0.00000 0.00000 0.00092 0.00092 1.90974 A5 1.51427 0.00000 0.00000 0.00104 0.00104 1.51532 A6 1.90971 0.00001 0.00000 0.00000 0.00000 1.90970 A7 1.51537 0.00000 0.00000 -0.00009 -0.00009 1.51528 A8 2.10296 -0.00001 0.00000 0.00019 0.00019 2.10314 A9 1.67911 -0.00002 0.00000 0.00033 0.00032 1.67944 A10 1.86628 -0.00001 0.00000 0.00017 0.00017 1.86645 A11 1.67974 -0.00001 0.00000 -0.00034 -0.00034 1.67940 A12 1.86626 0.00000 0.00000 0.00019 0.00019 1.86645 A13 0.77052 0.00000 0.00000 -0.00006 -0.00006 0.77046 A14 0.77031 0.00000 0.00000 0.00015 0.00015 0.77046 A15 0.93504 -0.00002 0.00000 -0.00011 -0.00011 0.93493 A16 1.03757 -0.00001 0.00000 0.00013 0.00013 1.03771 A17 1.03762 -0.00001 0.00000 0.00012 0.00012 1.03773 A18 0.95630 0.00000 0.00000 0.00042 0.00042 0.95672 A19 2.07753 -0.00002 0.00000 -0.00062 -0.00062 2.07691 A20 2.07425 0.00002 0.00000 0.00069 0.00069 2.07494 A21 2.22213 0.00001 0.00000 0.00017 0.00017 2.22230 A22 1.98604 0.00000 0.00000 0.00046 0.00046 1.98650 A23 2.28819 -0.00001 0.00000 -0.00039 -0.00039 2.28780 A24 1.51910 0.00001 0.00000 0.00098 0.00098 1.52008 A25 1.49411 -0.00001 0.00000 -0.00114 -0.00114 1.49297 A26 1.43733 -0.00001 0.00000 -0.00199 -0.00199 1.43534 A27 2.14191 -0.00001 0.00000 -0.00121 -0.00122 2.14069 A28 0.85206 -0.00001 0.00000 -0.00042 -0.00042 0.85164 A29 0.85939 0.00000 0.00000 0.00000 0.00000 0.85939 A30 0.76073 0.00000 0.00000 0.00006 0.00006 0.76078 A31 2.07691 0.00000 0.00000 0.00002 0.00002 2.07692 A32 2.07450 0.00003 0.00000 0.00039 0.00039 2.07489 A33 2.22254 0.00000 0.00000 -0.00020 -0.00020 2.22234 A34 1.98661 -0.00002 0.00000 -0.00008 -0.00008 1.98653 A35 2.28763 -0.00001 0.00000 0.00004 0.00004 2.28767 A36 1.52030 0.00000 0.00000 -0.00038 -0.00038 1.51992 A37 1.49260 -0.00001 0.00000 0.00027 0.00027 1.49287 A38 1.43552 -0.00002 0.00000 -0.00003 -0.00003 1.43549 A39 2.14111 -0.00002 0.00000 -0.00026 -0.00026 2.14085 A40 0.85170 -0.00002 0.00000 -0.00001 -0.00001 0.85169 A41 0.85925 0.00000 0.00000 0.00013 0.00013 0.85939 A42 0.76082 -0.00001 0.00000 0.00000 0.00000 0.76082 A43 0.77050 0.00000 0.00000 -0.00003 -0.00003 0.77047 A44 0.77031 0.00000 0.00000 0.00015 0.00015 0.77046 A45 2.13732 0.00000 0.00000 0.00044 0.00044 2.13776 A46 0.93504 -0.00002 0.00000 -0.00011 -0.00011 0.93493 A47 1.03756 -0.00001 0.00000 0.00015 0.00015 1.03771 A48 1.90880 0.00000 0.00000 0.00093 0.00093 1.90973 A49 1.67975 -0.00001 0.00000 -0.00036 -0.00036 1.67939 A50 1.03759 -0.00001 0.00000 0.00014 0.00014 1.03773 A51 0.95626 0.00000 0.00000 0.00045 0.00045 0.95671 A52 1.51426 0.00000 0.00000 0.00104 0.00104 1.51530 A53 1.86626 -0.00001 0.00000 0.00019 0.00019 1.86645 A54 1.90971 0.00001 0.00000 -0.00002 -0.00002 1.90969 A55 1.67908 -0.00002 0.00000 0.00037 0.00037 1.67945 A56 1.51537 0.00000 0.00000 -0.00010 -0.00010 1.51527 A57 1.86623 -0.00001 0.00000 0.00023 0.00023 1.86646 A58 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A59 2.06278 0.00001 0.00000 0.00004 0.00004 2.06282 A60 2.10296 -0.00001 0.00000 0.00020 0.00020 2.10315 A61 0.85207 -0.00001 0.00000 -0.00043 -0.00043 0.85164 A62 0.85939 0.00000 0.00000 0.00000 0.00000 0.85939 A63 2.28813 -0.00001 0.00000 -0.00033 -0.00033 2.28780 A64 0.76071 0.00000 0.00000 0.00008 0.00008 0.76079 A65 2.22215 0.00001 0.00000 0.00013 0.00013 2.22228 A66 1.51905 0.00001 0.00000 0.00104 0.00104 1.52009 A67 1.43733 -0.00002 0.00000 -0.00195 -0.00195 1.43537 A68 1.49405 -0.00001 0.00000 -0.00108 -0.00108 1.49297 A69 2.14189 -0.00001 0.00000 -0.00115 -0.00115 2.14073 A70 2.07749 -0.00002 0.00000 -0.00060 -0.00060 2.07690 A71 2.07428 0.00002 0.00000 0.00067 0.00067 2.07495 A72 1.98607 0.00000 0.00000 0.00043 0.00043 1.98650 A73 0.85169 -0.00002 0.00000 0.00001 0.00001 0.85169 A74 0.85924 0.00000 0.00000 0.00015 0.00015 0.85939 A75 2.28761 -0.00001 0.00000 0.00006 0.00006 2.28767 A76 0.76083 0.00000 0.00000 -0.00001 -0.00001 0.76082 A77 2.22251 0.00000 0.00000 -0.00017 -0.00017 2.22235 A78 1.52028 0.00000 0.00000 -0.00037 -0.00037 1.51991 A79 1.43550 -0.00002 0.00000 0.00001 0.00001 1.43551 A80 1.49259 -0.00001 0.00000 0.00026 0.00026 1.49286 A81 2.14110 -0.00002 0.00000 -0.00023 -0.00023 2.14087 A82 2.07693 0.00000 0.00000 -0.00002 -0.00002 2.07692 A83 2.07453 0.00003 0.00000 0.00035 0.00035 2.07489 A84 1.98657 -0.00001 0.00000 -0.00004 -0.00004 1.98653 D1 -0.31715 0.00001 0.00000 0.00156 0.00156 -0.31560 D2 -2.87154 0.00000 0.00000 0.00043 0.00043 -2.87111 D3 1.60996 0.00000 0.00000 0.00258 0.00258 1.61254 D4 -3.10377 0.00001 0.00000 0.00103 0.00104 -3.10273 D5 0.62503 0.00000 0.00000 -0.00009 -0.00009 0.62495 D6 -1.17665 0.00000 0.00000 0.00206 0.00206 -1.17459 D7 -2.34104 0.00001 0.00000 0.00138 0.00138 -2.33966 D8 1.38776 0.00000 0.00000 0.00026 0.00026 1.38802 D9 -0.41393 0.00001 0.00000 0.00241 0.00241 -0.41152 D10 -1.98560 0.00001 0.00000 0.00160 0.00160 -1.98400 D11 1.74321 0.00000 0.00000 0.00047 0.00047 1.74368 D12 -0.05848 0.00000 0.00000 0.00262 0.00262 -0.05586 D13 0.31564 -0.00001 0.00000 -0.00017 -0.00017 0.31547 D14 2.87057 0.00000 0.00000 0.00041 0.00041 2.87097 D15 -1.61304 0.00000 0.00000 0.00057 0.00057 -1.61247 D16 3.10228 -0.00001 0.00000 0.00032 0.00032 3.10261 D17 -0.62597 0.00000 0.00000 0.00090 0.00090 -0.62508 D18 1.17360 0.00000 0.00000 0.00106 0.00106 1.17467 D19 2.33881 -0.00001 0.00000 0.00073 0.00073 2.33954 D20 -1.38944 0.00000 0.00000 0.00130 0.00130 -1.38814 D21 0.41013 0.00000 0.00000 0.00147 0.00147 0.41160 D22 1.98270 0.00000 0.00000 0.00121 0.00121 1.98391 D23 -1.74555 0.00001 0.00000 0.00178 0.00178 -1.74377 D24 0.05403 0.00000 0.00000 0.00194 0.00194 0.05597 D25 -2.41994 0.00000 0.00000 0.00041 0.00041 -2.41953 D26 2.41978 0.00001 0.00000 -0.00026 -0.00026 2.41952 D27 -3.14044 0.00001 0.00000 -0.00120 -0.00121 3.14154 D28 -1.69937 0.00000 0.00000 0.00196 0.00196 -1.69741 D29 3.14035 0.00000 0.00000 0.00130 0.00130 -3.14154 D30 -2.41988 0.00000 0.00000 0.00035 0.00035 -2.41952 D31 3.14029 0.00000 0.00000 0.00134 0.00134 -3.14155 D32 1.69683 0.00001 0.00000 0.00067 0.00067 1.69750 D33 2.41979 0.00001 0.00000 -0.00027 -0.00027 2.41952 D34 -1.43536 0.00001 0.00000 0.00122 0.00122 -1.43414 D35 -2.46337 0.00000 0.00000 0.00090 0.00090 -2.46248 D36 -1.98184 -0.00001 0.00000 -0.00200 -0.00200 -1.98384 D37 2.70406 0.00000 0.00000 0.00099 0.00099 2.70505 D38 1.67605 0.00000 0.00000 0.00067 0.00067 1.67672 D39 2.15758 -0.00002 0.00000 -0.00223 -0.00223 2.15535 D40 3.09750 0.00001 0.00000 0.00188 0.00188 3.09938 D41 2.06949 0.00000 0.00000 0.00156 0.00156 2.07105 D42 2.55102 -0.00001 0.00000 -0.00134 -0.00134 2.54968 D43 -2.72687 0.00001 0.00000 0.00192 0.00192 -2.72495 D44 2.52830 0.00000 0.00000 0.00160 0.00160 2.52990 D45 3.00983 -0.00001 0.00000 -0.00130 -0.00130 3.00853 D46 1.43401 0.00000 0.00000 0.00009 0.00009 1.43410 D47 2.46245 0.00000 0.00000 0.00001 0.00001 2.46246 D48 1.98509 0.00000 0.00000 -0.00131 -0.00131 1.98378 D49 -2.70522 0.00000 0.00000 0.00015 0.00015 -2.70507 D50 -1.67678 0.00000 0.00000 0.00007 0.00007 -1.67672 D51 -2.15414 0.00000 0.00000 -0.00125 -0.00125 -2.15539 D52 -3.10058 0.00000 0.00000 0.00123 0.00123 -3.09935 D53 -2.07214 0.00000 0.00000 0.00114 0.00114 -2.07100 D54 -2.54950 -0.00001 0.00000 -0.00018 -0.00018 -2.54967 D55 2.72350 0.00000 0.00000 0.00150 0.00150 2.72500 D56 -2.53124 0.00000 0.00000 0.00141 0.00141 -2.52983 D57 -3.00860 -0.00001 0.00000 0.00009 0.00009 -3.00851 D58 2.55109 -0.00001 0.00000 -0.00137 -0.00137 2.54972 D59 3.00991 -0.00001 0.00000 -0.00135 -0.00135 3.00857 D60 -1.98176 -0.00001 0.00000 -0.00206 -0.00206 -1.98381 D61 2.15765 -0.00002 0.00000 -0.00226 -0.00226 2.15539 D62 3.09754 0.00001 0.00000 0.00185 0.00185 3.09940 D63 -2.72682 0.00001 0.00000 0.00188 0.00188 -2.72494 D64 -1.43530 0.00001 0.00000 0.00117 0.00117 -1.43413 D65 2.70411 0.00000 0.00000 0.00096 0.00096 2.70507 D66 2.06950 0.00000 0.00000 0.00157 0.00157 2.07107 D67 2.52833 0.00000 0.00000 0.00160 0.00160 2.52992 D68 -2.46334 0.00000 0.00000 0.00088 0.00088 -2.46246 D69 1.67607 0.00000 0.00000 0.00068 0.00068 1.67675 D70 -2.03095 0.00000 0.00000 0.00173 0.00173 -2.02922 D71 -0.90112 -0.00001 0.00000 -0.00192 -0.00192 -0.90304 D72 -2.54949 -0.00001 0.00000 -0.00019 -0.00019 -2.54969 D73 -3.00860 -0.00001 0.00000 0.00007 0.00007 -3.00854 D74 1.98513 0.00000 0.00000 -0.00136 -0.00136 1.98377 D75 -2.15415 -0.00001 0.00000 -0.00126 -0.00126 -2.15541 D76 -3.10059 0.00000 0.00000 0.00123 0.00123 -3.09936 D77 2.72348 0.00000 0.00000 0.00150 0.00150 2.72498 D78 1.43403 0.00000 0.00000 0.00007 0.00007 1.43410 D79 -2.70525 0.00000 0.00000 0.00017 0.00017 -2.70508 D80 -2.07217 0.00000 0.00000 0.00116 0.00116 -2.07100 D81 -2.53128 0.00000 0.00000 0.00143 0.00143 -2.52985 D82 2.46245 0.00000 0.00000 0.00000 0.00000 2.46245 D83 -1.67683 0.00000 0.00000 0.00010 0.00010 -1.67672 D84 2.02853 -0.00001 0.00000 0.00076 0.00076 2.02929 D85 0.90338 0.00002 0.00000 -0.00047 -0.00047 0.90291 D86 -0.41395 0.00001 0.00000 0.00243 0.00243 -0.41152 D87 -2.34097 0.00001 0.00000 0.00133 0.00133 -2.33964 D88 1.38778 0.00000 0.00000 0.00028 0.00028 1.38805 D89 -0.05849 0.00000 0.00000 0.00263 0.00263 -0.05586 D90 -1.98551 0.00000 0.00000 0.00153 0.00153 -1.98398 D91 1.74323 0.00000 0.00000 0.00048 0.00048 1.74371 D92 1.60991 0.00000 0.00000 0.00262 0.00262 1.61253 D93 -0.31711 0.00000 0.00000 0.00152 0.00152 -0.31559 D94 -2.87155 0.00000 0.00000 0.00047 0.00047 -2.87108 D95 -1.17667 0.00000 0.00000 0.00207 0.00207 -1.17459 D96 -3.10368 0.00000 0.00000 0.00097 0.00097 -3.10271 D97 0.62506 0.00000 0.00000 -0.00008 -0.00008 0.62498 D98 0.41011 0.00000 0.00000 0.00149 0.00149 0.41161 D99 2.33877 -0.00001 0.00000 0.00076 0.00076 2.33954 D100 -1.38946 0.00000 0.00000 0.00128 0.00128 -1.38817 D101 0.05400 0.00000 0.00000 0.00196 0.00196 0.05596 D102 1.98266 0.00000 0.00000 0.00123 0.00123 1.98389 D103 -1.74557 0.00001 0.00000 0.00175 0.00175 -1.74382 D104 -1.61305 0.00000 0.00000 0.00060 0.00060 -1.61245 D105 0.31561 0.00000 0.00000 -0.00013 -0.00013 0.31548 D106 2.87057 0.00001 0.00000 0.00039 0.00039 2.87096 D107 1.17355 0.00000 0.00000 0.00112 0.00112 1.17468 D108 3.10221 -0.00001 0.00000 0.00040 0.00040 3.10261 D109 -0.62602 0.00000 0.00000 0.00091 0.00091 -0.62510 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004506 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-3.661506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537780 -0.057775 0.591651 2 1 0 0.536201 -0.279227 1.644466 3 6 0 0.491647 -1.120042 -0.302563 4 1 0 0.748799 -2.105542 0.044456 5 1 0 0.743192 -0.943193 -1.331829 6 6 0 0.167874 1.219448 0.189053 7 1 0 0.178099 2.017351 0.910861 8 1 0 0.400221 1.535964 -0.810835 9 6 0 -1.866535 -0.057676 -0.992049 10 1 0 -1.864953 0.163825 -2.044853 11 6 0 -1.496665 -1.334902 -0.589510 12 1 0 -1.507022 -2.132782 -1.311348 13 1 0 -1.728906 -1.651468 0.410378 14 6 0 -1.820369 1.004583 -0.097790 15 1 0 -2.077388 1.990121 -0.444803 16 1 0 -2.072060 0.827687 0.931434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389302 2.121291 0.000000 4 H 2.130095 2.437346 1.075992 0.000000 5 H 2.127424 3.056472 1.074215 1.801456 0.000000 6 C 1.389321 2.121301 2.412411 3.378452 2.705750 7 H 2.130120 2.437352 3.378453 4.251423 3.756834 8 H 2.127414 3.056453 2.705747 3.756806 2.556420 9 C 2.879035 3.573995 2.676758 3.479665 2.776736 10 H 3.573988 4.424129 3.199602 4.043135 2.921697 11 C 2.676783 3.199632 2.020368 2.457216 2.391951 12 H 3.479696 4.043175 2.457228 2.632048 2.545389 13 H 2.776794 2.921768 2.391976 2.545408 3.106155 14 C 2.676714 3.199538 3.146645 4.036550 3.447974 15 H 3.479543 4.042998 4.036494 5.000116 4.164951 16 H 2.776826 2.921763 3.448042 4.165070 4.022936 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074217 1.801473 0.000000 9 C 2.676728 3.479559 2.776816 0.000000 10 H 3.199541 4.043002 2.921742 1.075854 0.000000 11 C 3.146673 4.036527 3.448047 1.389297 2.121283 12 H 4.036574 5.000145 4.165067 2.130086 2.437325 13 H 3.448030 4.165019 4.022966 2.127420 3.056462 14 C 2.020286 2.457020 2.392032 1.389326 2.121301 15 H 2.457013 2.631689 2.545346 2.130120 2.437344 16 H 2.392052 2.545376 3.106337 2.127416 3.056451 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074209 1.801454 0.000000 14 C 2.412418 3.378457 2.705772 0.000000 15 H 3.378455 4.251417 3.756853 1.075994 0.000000 16 H 2.705761 3.756823 2.556456 1.074217 1.801474 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 -1.412503 -0.000215 -0.277586 2 1 0 -1.804483 -0.000253 -1.279491 3 6 0 -0.976807 -1.206356 0.256785 4 1 0 -1.300612 -2.125901 -0.198569 5 1 0 -0.822297 -1.278356 1.317389 6 6 0 -0.977146 1.206055 0.256820 7 1 0 -1.301115 2.125523 -0.198574 8 1 0 -0.822788 1.278063 1.317447 9 6 0 1.412498 0.000220 0.277581 10 1 0 1.804468 0.000307 1.279490 11 6 0 0.977197 -1.206061 -0.256785 12 1 0 1.301298 -2.125495 0.198594 13 1 0 0.822743 -1.278132 -1.317386 14 6 0 0.976755 1.206357 -0.256821 15 1 0 1.300433 2.125922 0.198586 16 1 0 0.822398 1.278323 -1.317451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905317 4.0339331 2.4716626 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7595034277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322437 A.U. after 9 cycles Convg = 0.9921D-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 -0.000005346 0.000008167 -0.000068006 2 1 0.000001413 0.000000420 -0.000006026 3 6 0.000012419 0.000016211 0.000040655 4 1 -0.000009905 -0.000009680 -0.000009119 5 1 0.000025355 0.000019082 -0.000004631 6 6 -0.000014893 -0.000030920 0.000036562 7 1 0.000001263 0.000009420 -0.000006140 8 1 0.000020898 -0.000005248 -0.000010790 9 6 0.000005752 -0.000010306 0.000066350 10 1 -0.000000910 -0.000002087 0.000005506 11 6 -0.000018305 0.000024399 -0.000037222 12 1 0.000013558 -0.000007416 0.000008004 13 1 -0.000027901 0.000007728 0.000015678 14 6 0.000016650 -0.000010717 -0.000047855 15 1 -0.000003515 0.000004963 0.000009864 16 1 -0.000016534 -0.000014016 0.000007169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068006 RMS 0.000021877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019059 RMS 0.000004699 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02484 0.00139 0.00590 0.00737 0.00740 Eigenvalues --- 0.00848 0.00856 0.00915 0.01038 0.01140 Eigenvalues --- 0.01186 0.01198 0.01203 0.01223 0.01476 Eigenvalues --- 0.01578 0.01592 0.01762 0.01931 0.02201 Eigenvalues --- 0.03101 0.03271 0.03600 0.04349 0.05491 Eigenvalues --- 0.05979 0.06100 0.07596 0.16702 0.22448 Eigenvalues --- 0.23897 0.26299 0.26921 0.27580 0.27936 Eigenvalues --- 0.28899 0.31705 0.31794 0.31951 0.33284 Eigenvalues --- 0.40417 0.40453 Eigenvectors required to have negative eigenvalues: R12 R21 R15 R22 R13 1 -0.31091 0.30319 -0.19045 0.18784 -0.18593 R24 R17 R14 R26 R23 1 0.18393 -0.14700 -0.14373 0.12773 0.12340 RFO step: Lambda0=3.714882821D-09 Lambda=-1.31592669D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018220 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 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62540 -0.00002 0.00000 -0.00009 -0.00009 2.62531 R3 2.62544 -0.00002 0.00000 -0.00019 -0.00019 2.62524 R4 5.44059 -0.00001 0.00000 -0.00016 -0.00016 5.44043 R5 5.05839 -0.00001 0.00000 0.00005 0.00005 5.05843 R6 5.24738 0.00000 0.00000 0.00086 0.00086 5.24824 R7 5.05826 -0.00001 0.00000 -0.00001 -0.00001 5.05824 R8 5.24744 0.00000 0.00000 -0.00010 -0.00010 5.24734 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 2.02997 0.00000 0.00000 0.00007 0.00007 2.03004 R11 5.05834 -0.00001 0.00000 0.00012 0.00012 5.05846 R12 3.81794 0.00001 0.00000 0.00011 0.00011 3.81805 R13 4.64349 0.00000 0.00000 -0.00045 -0.00045 4.64304 R14 4.52018 0.00001 0.00000 0.00082 0.00082 4.52100 R15 4.64346 0.00000 0.00000 -0.00039 -0.00039 4.64307 R16 5.24727 0.00000 0.00000 0.00098 0.00098 5.24826 R17 4.52013 0.00001 0.00000 0.00087 0.00087 4.52100 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R19 2.02998 0.00000 0.00000 0.00006 0.00006 2.03004 R20 5.05828 -0.00001 0.00000 -0.00006 -0.00006 5.05822 R21 3.81779 0.00000 0.00000 0.00046 0.00046 3.81825 R22 4.64308 0.00000 0.00000 0.00017 0.00017 4.64326 R23 4.52032 0.00001 0.00000 0.00072 0.00072 4.52105 R24 4.64310 0.00000 0.00000 0.00013 0.00013 4.64323 R25 5.24742 0.00000 0.00000 -0.00010 -0.00010 5.24733 R26 4.52028 0.00001 0.00000 0.00078 0.00078 4.52106 R27 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R28 2.62539 -0.00002 0.00000 -0.00007 -0.00007 2.62532 R29 2.62544 -0.00002 0.00000 -0.00021 -0.00021 2.62524 R30 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R31 2.02996 0.00000 0.00000 0.00008 0.00008 2.03004 R32 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R33 2.02998 0.00000 0.00000 0.00006 0.00006 2.03003 A1 2.06284 0.00000 0.00000 -0.00003 -0.00003 2.06280 A2 2.06282 0.00000 0.00000 -0.00004 -0.00004 2.06278 A3 2.13777 0.00000 0.00000 -0.00018 -0.00018 2.13759 A4 1.90974 0.00000 0.00000 -0.00006 -0.00006 1.90968 A5 1.51532 0.00000 0.00000 -0.00002 -0.00002 1.51529 A6 1.90970 0.00000 0.00000 -0.00026 -0.00026 1.90944 A7 1.51528 0.00000 0.00000 -0.00027 -0.00027 1.51501 A8 2.10314 0.00001 0.00000 0.00007 0.00007 2.10321 A9 1.67944 0.00000 0.00000 0.00007 0.00007 1.67951 A10 1.86645 0.00000 0.00000 -0.00006 -0.00006 1.86638 A11 1.67940 0.00000 0.00000 0.00003 0.00003 1.67943 A12 1.86645 0.00000 0.00000 -0.00004 -0.00004 1.86642 A13 0.77046 0.00000 0.00000 -0.00012 -0.00012 0.77034 A14 0.77046 0.00000 0.00000 -0.00005 -0.00005 0.77041 A15 0.93493 0.00000 0.00000 -0.00004 -0.00004 0.93489 A16 1.03771 0.00000 0.00000 -0.00010 -0.00010 1.03760 A17 1.03773 -0.00001 0.00000 -0.00020 -0.00020 1.03754 A18 0.95672 -0.00001 0.00000 -0.00027 -0.00027 0.95645 A19 2.07691 0.00001 0.00000 0.00019 0.00019 2.07711 A20 2.07494 -0.00001 0.00000 -0.00032 -0.00032 2.07462 A21 2.22230 0.00000 0.00000 0.00008 0.00008 2.22237 A22 1.98650 0.00000 0.00000 0.00004 0.00004 1.98655 A23 2.28780 -0.00001 0.00000 -0.00034 -0.00034 2.28746 A24 1.52008 0.00000 0.00000 -0.00029 -0.00029 1.51979 A25 1.49297 0.00000 0.00000 -0.00022 -0.00022 1.49275 A26 1.43534 0.00001 0.00000 0.00037 0.00037 1.43571 A27 2.14069 0.00000 0.00000 0.00035 0.00035 2.14104 A28 0.85164 0.00000 0.00000 0.00006 0.00006 0.85170 A29 0.85939 -0.00001 0.00000 -0.00016 -0.00016 0.85923 A30 0.76078 0.00000 0.00000 0.00000 0.00000 0.76079 A31 2.07692 0.00001 0.00000 0.00023 0.00023 2.07716 A32 2.07489 -0.00001 0.00000 -0.00019 -0.00019 2.07470 A33 2.22234 0.00000 0.00000 -0.00014 -0.00014 2.22220 A34 1.98653 0.00000 0.00000 0.00003 0.00003 1.98656 A35 2.28767 0.00000 0.00000 -0.00018 -0.00018 2.28749 A36 1.51992 0.00000 0.00000 -0.00036 -0.00036 1.51956 A37 1.49287 0.00000 0.00000 0.00009 0.00009 1.49296 A38 1.43549 0.00000 0.00000 0.00039 0.00039 1.43588 A39 2.14085 0.00000 0.00000 0.00016 0.00016 2.14101 A40 0.85169 0.00000 0.00000 0.00002 0.00002 0.85171 A41 0.85939 0.00000 0.00000 -0.00012 -0.00012 0.85926 A42 0.76082 0.00000 0.00000 -0.00006 -0.00006 0.76077 A43 0.77047 0.00000 0.00000 -0.00013 -0.00013 0.77034 A44 0.77046 0.00000 0.00000 -0.00005 -0.00005 0.77041 A45 2.13776 0.00000 0.00000 -0.00017 -0.00017 2.13759 A46 0.93493 0.00000 0.00000 -0.00004 -0.00004 0.93489 A47 1.03771 0.00000 0.00000 -0.00011 -0.00011 1.03760 A48 1.90973 0.00000 0.00000 -0.00005 -0.00005 1.90968 A49 1.67939 0.00000 0.00000 0.00005 0.00005 1.67944 A50 1.03773 -0.00001 0.00000 -0.00020 -0.00020 1.03754 A51 0.95671 -0.00001 0.00000 -0.00028 -0.00028 0.95644 A52 1.51530 0.00000 0.00000 0.00000 0.00000 1.51530 A53 1.86645 0.00000 0.00000 -0.00003 -0.00003 1.86642 A54 1.90969 0.00000 0.00000 -0.00025 -0.00025 1.90944 A55 1.67945 0.00000 0.00000 0.00005 0.00005 1.67950 A56 1.51527 0.00000 0.00000 -0.00026 -0.00026 1.51501 A57 1.86646 0.00000 0.00000 -0.00009 -0.00009 1.86637 A58 2.06283 0.00000 0.00000 -0.00003 -0.00003 2.06280 A59 2.06282 0.00000 0.00000 -0.00004 -0.00004 2.06278 A60 2.10315 0.00001 0.00000 0.00006 0.00006 2.10321 A61 0.85164 0.00000 0.00000 0.00006 0.00006 0.85170 A62 0.85939 -0.00001 0.00000 -0.00016 -0.00016 0.85923 A63 2.28780 -0.00001 0.00000 -0.00036 -0.00036 2.28744 A64 0.76079 0.00000 0.00000 -0.00001 -0.00001 0.76078 A65 2.22228 0.00000 0.00000 0.00010 0.00010 2.22238 A66 1.52009 0.00000 0.00000 -0.00031 -0.00031 1.51978 A67 1.43537 0.00000 0.00000 0.00034 0.00034 1.43571 A68 1.49297 0.00000 0.00000 -0.00024 -0.00024 1.49273 A69 2.14073 0.00000 0.00000 0.00030 0.00030 2.14104 A70 2.07690 0.00001 0.00000 0.00021 0.00021 2.07710 A71 2.07495 -0.00001 0.00000 -0.00032 -0.00032 2.07463 A72 1.98650 0.00000 0.00000 0.00005 0.00005 1.98655 A73 0.85169 0.00000 0.00000 0.00001 0.00001 0.85171 A74 0.85939 0.00000 0.00000 -0.00013 -0.00013 0.85926 A75 2.28767 0.00000 0.00000 -0.00016 -0.00016 2.28750 A76 0.76082 0.00000 0.00000 -0.00005 -0.00005 0.76077 A77 2.22235 0.00000 0.00000 -0.00015 -0.00015 2.22219 A78 1.51991 0.00000 0.00000 -0.00034 -0.00034 1.51958 A79 1.43551 0.00000 0.00000 0.00036 0.00036 1.43587 A80 1.49286 0.00000 0.00000 0.00012 0.00012 1.49298 A81 2.14087 0.00000 0.00000 0.00013 0.00013 2.14100 A82 2.07692 0.00001 0.00000 0.00024 0.00024 2.07715 A83 2.07489 -0.00001 0.00000 -0.00018 -0.00018 2.07471 A84 1.98653 0.00000 0.00000 0.00003 0.00003 1.98655 D1 -0.31560 0.00000 0.00000 0.00024 0.00024 -0.31536 D2 -2.87111 0.00000 0.00000 0.00037 0.00037 -2.87074 D3 1.61254 0.00000 0.00000 0.00006 0.00006 1.61260 D4 -3.10273 0.00000 0.00000 0.00028 0.00028 -3.10245 D5 0.62495 0.00000 0.00000 0.00041 0.00041 0.62536 D6 -1.17459 0.00000 0.00000 0.00011 0.00011 -1.17449 D7 -2.33966 0.00000 0.00000 0.00052 0.00052 -2.33914 D8 1.38802 0.00000 0.00000 0.00065 0.00065 1.38867 D9 -0.41152 0.00000 0.00000 0.00034 0.00034 -0.41118 D10 -1.98400 0.00001 0.00000 0.00061 0.00061 -1.98338 D11 1.74368 0.00001 0.00000 0.00074 0.00074 1.74442 D12 -0.05586 0.00001 0.00000 0.00043 0.00043 -0.05543 D13 0.31547 0.00000 0.00000 0.00004 0.00004 0.31552 D14 2.87097 0.00000 0.00000 0.00018 0.00018 2.87115 D15 -1.61247 0.00000 0.00000 0.00048 0.00048 -1.61199 D16 3.10261 0.00000 0.00000 0.00000 0.00000 3.10261 D17 -0.62508 0.00000 0.00000 0.00014 0.00014 -0.62494 D18 1.17467 0.00000 0.00000 0.00043 0.00043 1.17510 D19 2.33954 0.00000 0.00000 -0.00002 -0.00002 2.33952 D20 -1.38814 0.00000 0.00000 0.00012 0.00012 -1.38802 D21 0.41160 0.00000 0.00000 0.00041 0.00041 0.41202 D22 1.98391 0.00000 0.00000 -0.00002 -0.00002 1.98389 D23 -1.74377 -0.00001 0.00000 0.00012 0.00012 -1.74366 D24 0.05597 -0.00001 0.00000 0.00041 0.00041 0.05638 D25 -2.41953 0.00000 0.00000 -0.00019 -0.00019 -2.41972 D26 2.41952 0.00000 0.00000 0.00012 0.00012 2.41964 D27 3.14154 0.00000 0.00000 -0.00028 -0.00028 3.14125 D28 -1.69741 -0.00001 0.00000 -0.00009 -0.00009 -1.69750 D29 -3.14154 0.00000 0.00000 0.00021 0.00021 -3.14133 D30 -2.41952 0.00000 0.00000 -0.00019 -0.00019 -2.41971 D31 -3.14155 0.00000 0.00000 0.00022 0.00022 -3.14133 D32 1.69750 0.00001 0.00000 0.00052 0.00052 1.69802 D33 2.41952 0.00000 0.00000 0.00012 0.00012 2.41964 D34 -1.43414 0.00000 0.00000 0.00001 0.00001 -1.43413 D35 -2.46248 0.00000 0.00000 -0.00003 -0.00003 -2.46251 D36 -1.98384 0.00000 0.00000 -0.00022 -0.00022 -1.98406 D37 2.70505 0.00000 0.00000 0.00006 0.00006 2.70512 D38 1.67672 0.00000 0.00000 0.00002 0.00002 1.67674 D39 2.15535 0.00001 0.00000 -0.00017 -0.00017 2.15518 D40 3.09938 0.00000 0.00000 0.00031 0.00031 3.09969 D41 2.07105 0.00000 0.00000 0.00027 0.00027 2.07132 D42 2.54968 0.00000 0.00000 0.00008 0.00008 2.54976 D43 -2.72495 0.00001 0.00000 0.00038 0.00038 -2.72458 D44 2.52990 0.00000 0.00000 0.00034 0.00034 2.53023 D45 3.00853 0.00001 0.00000 0.00014 0.00014 3.00867 D46 1.43410 0.00000 0.00000 0.00022 0.00022 1.43432 D47 2.46246 0.00000 0.00000 0.00020 0.00020 2.46266 D48 1.98378 0.00000 0.00000 -0.00037 -0.00037 1.98341 D49 -2.70507 0.00000 0.00000 0.00012 0.00012 -2.70495 D50 -1.67672 0.00000 0.00000 0.00011 0.00011 -1.67661 D51 -2.15539 -0.00001 0.00000 -0.00047 -0.00047 -2.15586 D52 -3.09935 0.00000 0.00000 0.00032 0.00032 -3.09903 D53 -2.07100 0.00000 0.00000 0.00030 0.00030 -2.07070 D54 -2.54967 0.00000 0.00000 -0.00027 -0.00027 -2.54995 D55 2.72500 -0.00001 0.00000 0.00027 0.00027 2.72527 D56 -2.52983 0.00000 0.00000 0.00026 0.00026 -2.52957 D57 -3.00851 -0.00001 0.00000 -0.00031 -0.00031 -3.00882 D58 2.54972 0.00000 0.00000 0.00005 0.00005 2.54977 D59 3.00857 0.00001 0.00000 0.00012 0.00012 3.00869 D60 -1.98381 0.00000 0.00000 -0.00024 -0.00024 -1.98406 D61 2.15539 0.00001 0.00000 -0.00020 -0.00020 2.15519 D62 3.09940 0.00000 0.00000 0.00030 0.00030 3.09970 D63 -2.72494 0.00000 0.00000 0.00037 0.00037 -2.72457 D64 -1.43413 0.00000 0.00000 0.00001 0.00001 -1.43412 D65 2.70507 0.00000 0.00000 0.00005 0.00005 2.70512 D66 2.07107 0.00000 0.00000 0.00025 0.00025 2.07132 D67 2.52992 0.00000 0.00000 0.00031 0.00031 2.53024 D68 -2.46246 0.00000 0.00000 -0.00005 -0.00005 -2.46250 D69 1.67675 0.00000 0.00000 -0.00001 -0.00001 1.67674 D70 -2.02922 0.00000 0.00000 0.00008 0.00008 -2.02914 D71 -0.90304 0.00000 0.00000 0.00007 0.00007 -0.90296 D72 -2.54969 0.00000 0.00000 -0.00027 -0.00027 -2.54995 D73 -3.00854 -0.00001 0.00000 -0.00030 -0.00030 -3.00883 D74 1.98377 0.00000 0.00000 -0.00037 -0.00037 1.98340 D75 -2.15541 -0.00001 0.00000 -0.00046 -0.00046 -2.15587 D76 -3.09936 0.00000 0.00000 0.00033 0.00033 -3.09903 D77 2.72498 0.00000 0.00000 0.00030 0.00030 2.72527 D78 1.43410 0.00000 0.00000 0.00022 0.00022 1.43432 D79 -2.70508 0.00000 0.00000 0.00013 0.00013 -2.70495 D80 -2.07100 0.00000 0.00000 0.00030 0.00030 -2.07070 D81 -2.52985 0.00000 0.00000 0.00027 0.00027 -2.52958 D82 2.46245 0.00000 0.00000 0.00020 0.00020 2.46265 D83 -1.67672 0.00000 0.00000 0.00011 0.00011 -1.67662 D84 2.02929 0.00000 0.00000 0.00034 0.00034 2.02963 D85 0.90291 0.00000 0.00000 -0.00030 -0.00030 0.90260 D86 -0.41152 0.00000 0.00000 0.00034 0.00034 -0.41119 D87 -2.33964 0.00000 0.00000 0.00052 0.00052 -2.33912 D88 1.38805 0.00000 0.00000 0.00062 0.00062 1.38867 D89 -0.05586 0.00001 0.00000 0.00043 0.00043 -0.05543 D90 -1.98398 0.00001 0.00000 0.00062 0.00062 -1.98336 D91 1.74371 0.00001 0.00000 0.00071 0.00071 1.74443 D92 1.61253 0.00000 0.00000 0.00006 0.00006 1.61259 D93 -0.31559 0.00000 0.00000 0.00024 0.00024 -0.31535 D94 -2.87108 0.00000 0.00000 0.00034 0.00034 -2.87074 D95 -1.17459 0.00000 0.00000 0.00010 0.00010 -1.17450 D96 -3.10271 0.00000 0.00000 0.00028 0.00028 -3.10243 D97 0.62498 0.00000 0.00000 0.00038 0.00038 0.62536 D98 0.41161 0.00000 0.00000 0.00041 0.00041 0.41202 D99 2.33954 0.00000 0.00000 0.00000 0.00000 2.33953 D100 -1.38817 0.00000 0.00000 0.00016 0.00016 -1.38801 D101 0.05596 -0.00001 0.00000 0.00042 0.00042 0.05638 D102 1.98389 0.00000 0.00000 0.00001 0.00001 1.98390 D103 -1.74382 -0.00001 0.00000 0.00017 0.00017 -1.74364 D104 -1.61245 0.00000 0.00000 0.00045 0.00045 -1.61200 D105 0.31548 0.00000 0.00000 0.00004 0.00004 0.31552 D106 2.87096 0.00000 0.00000 0.00020 0.00020 2.87116 D107 1.17468 0.00000 0.00000 0.00042 0.00042 1.17510 D108 3.10261 0.00000 0.00000 0.00000 0.00000 3.10261 D109 -0.62510 0.00000 0.00000 0.00017 0.00017 -0.62493 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-6.394019D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7768 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6767 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7768 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6768 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R13 R(3,12) 2.4572 -DE/DX = 0.0 ! ! R14 R(3,13) 2.392 -DE/DX = 0.0 ! ! R15 R(4,11) 2.4572 -DE/DX = 0.0 ! ! R16 R(5,9) 2.7767 -DE/DX = 0.0 ! ! R17 R(5,11) 2.392 -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) 2.457 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3921 -DE/DX = 0.0 ! ! R24 R(7,14) 2.457 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7768 -DE/DX = 0.0 ! ! R26 R(8,14) 2.392 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,12) 1.076 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0742 -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) 118.1919 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1911 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4852 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.4199 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.8212 -DE/DX = 0.0 ! ! A6 A(2,1,14) 109.4179 -DE/DX = 0.0 ! ! A7 A(2,1,16) 86.8193 -DE/DX = 0.0 ! ! A8 A(3,1,6) 120.5012 -DE/DX = 0.0 ! ! A9 A(3,1,14) 96.2246 -DE/DX = 0.0 ! ! A10 A(3,1,16) 106.9396 -DE/DX = 0.0 ! ! A11 A(6,1,11) 96.2224 -DE/DX = 0.0 ! ! A12 A(6,1,13) 106.9399 -DE/DX = 0.0 ! ! A13 A(9,1,13) 44.1442 -DE/DX = 0.0 ! ! A14 A(9,1,16) 44.1439 -DE/DX = 0.0 ! ! A15 A(11,1,14) 53.5675 -DE/DX = 0.0 ! ! A16 A(11,1,16) 59.4563 -DE/DX = 0.0 ! ! A17 A(13,1,14) 59.4578 -DE/DX = 0.0 ! ! A18 A(13,1,16) 54.8158 -DE/DX = 0.0 ! ! A19 A(1,3,4) 118.9983 -DE/DX = 0.0 ! ! A20 A(1,3,5) 118.8852 -DE/DX = 0.0 ! ! A21 A(1,3,12) 127.3282 -DE/DX = 0.0 ! ! A22 A(4,3,5) 113.8182 -DE/DX = 0.0 ! ! A23 A(4,3,9) 131.0811 -DE/DX = 0.0 ! ! A24 A(4,3,12) 87.0944 -DE/DX = 0.0 ! ! A25 A(4,3,13) 85.5409 -DE/DX = 0.0 ! ! A26 A(5,3,12) 82.2391 -DE/DX = 0.0 ! ! A27 A(5,3,13) 122.6526 -DE/DX = 0.0 ! ! A28 A(9,3,12) 48.7954 -DE/DX = 0.0 ! ! A29 A(9,3,13) 49.2396 -DE/DX = 0.0 ! ! A30 A(12,3,13) 43.5897 -DE/DX = 0.0 ! ! A31 A(1,6,7) 118.999 -DE/DX = 0.0 ! ! A32 A(1,6,8) 118.8825 -DE/DX = 0.0 ! ! A33 A(1,6,15) 127.3307 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8197 -DE/DX = 0.0 ! ! A35 A(7,6,9) 131.0741 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0851 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5351 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2475 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6614 -DE/DX = 0.0 ! ! A40 A(9,6,15) 48.7983 -DE/DX = 0.0 ! ! A41 A(9,6,16) 49.2393 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5918 -DE/DX = 0.0 ! ! A43 A(1,9,5) 44.1447 -DE/DX = 0.0 ! ! A44 A(1,9,8) 44.1439 -DE/DX = 0.0 ! ! A45 A(1,9,10) 122.4847 -DE/DX = 0.0 ! ! A46 A(3,9,6) 53.5675 -DE/DX = 0.0 ! ! A47 A(3,9,8) 59.4564 -DE/DX = 0.0 ! ! A48 A(3,9,10) 109.4194 -DE/DX = 0.0 ! ! A49 A(3,9,14) 96.222 -DE/DX = 0.0 ! ! A50 A(5,9,6) 59.4578 -DE/DX = 0.0 ! ! A51 A(5,9,8) 54.8157 -DE/DX = 0.0 ! ! A52 A(5,9,10) 86.8202 -DE/DX = 0.0 ! ! A53 A(5,9,14) 106.9396 -DE/DX = 0.0 ! ! A54 A(6,9,10) 109.4173 -DE/DX = 0.0 ! ! A55 A(6,9,11) 96.2255 -DE/DX = 0.0 ! ! A56 A(8,9,10) 86.8186 -DE/DX = 0.0 ! ! A57 A(8,9,11) 106.9405 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1915 -DE/DX = 0.0 ! ! A59 A(10,9,14) 118.1908 -DE/DX = 0.0 ! ! A60 A(11,9,14) 120.5017 -DE/DX = 0.0 ! ! A61 A(1,11,4) 48.7954 -DE/DX = 0.0 ! ! A62 A(1,11,5) 49.2396 -DE/DX = 0.0 ! ! A63 A(1,11,12) 131.0813 -DE/DX = 0.0 ! ! A64 A(4,11,5) 43.5901 -DE/DX = 0.0 ! ! A65 A(4,11,9) 127.3271 -DE/DX = 0.0 ! ! A66 A(4,11,12) 87.0949 -DE/DX = 0.0 ! ! A67 A(4,11,13) 82.2408 -DE/DX = 0.0 ! ! A68 A(5,11,12) 85.5409 -DE/DX = 0.0 ! ! A69 A(5,11,13) 122.6549 -DE/DX = 0.0 ! ! A70 A(9,11,12) 118.9975 -DE/DX = 0.0 ! ! A71 A(9,11,13) 118.8857 -DE/DX = 0.0 ! ! A72 A(12,11,13) 113.8181 -DE/DX = 0.0 ! ! A73 A(1,14,7) 48.7984 -DE/DX = 0.0 ! ! A74 A(1,14,8) 49.2396 -DE/DX = 0.0 ! ! A75 A(1,14,15) 131.0737 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5919 -DE/DX = 0.0 ! ! A77 A(7,14,9) 127.3312 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0847 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2488 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5344 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.663 -DE/DX = 0.0 ! ! A82 A(9,14,15) 118.9985 -DE/DX = 0.0 ! ! A83 A(9,14,16) 118.8823 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8197 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0824 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5023 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) 92.3918 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7734 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8067 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) -67.2992 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) -134.0526 -DE/DX = 0.0 ! ! D8 D(14,1,3,5) 79.5276 -DE/DX = 0.0 ! ! D9 D(14,1,3,12) -23.5784 -DE/DX = 0.0 ! ! D10 D(16,1,3,4) -113.6747 -DE/DX = 0.0 ! ! D11 D(16,1,3,5) 99.9055 -DE/DX = 0.0 ! ! D12 D(16,1,3,12) -3.2005 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) 18.0752 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) 164.4946 -DE/DX = 0.0 ! ! D15 D(2,1,6,15) -92.3877 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 177.7663 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) -35.8142 -DE/DX = 0.0 ! ! D18 D(3,1,6,15) 67.3034 -DE/DX = 0.0 ! ! D19 D(11,1,6,7) 134.046 -DE/DX = 0.0 ! ! D20 D(11,1,6,8) -79.5345 -DE/DX = 0.0 ! ! D21 D(11,1,6,15) 23.5831 -DE/DX = 0.0 ! ! D22 D(13,1,6,7) 113.6697 -DE/DX = 0.0 ! ! D23 D(13,1,6,8) -99.9109 -DE/DX = 0.0 ! ! D24 D(13,1,6,15) 3.2068 -DE/DX = 0.0 ! ! D25 D(2,1,9,5) -138.6288 -DE/DX = 0.0 ! ! D26 D(2,1,9,8) 138.6285 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) 179.9969 -DE/DX = 0.0 ! ! D28 D(13,1,9,5) -97.2542 -DE/DX = 0.0 ! ! D29 D(13,1,9,8) -179.997 -DE/DX = 0.0 ! ! D30 D(13,1,9,10) -138.6286 -DE/DX = 0.0 ! ! D31 D(16,1,9,5) -179.9977 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) 97.2596 -DE/DX = 0.0 ! ! D33 D(16,1,9,10) 138.628 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) -82.1702 -DE/DX = 0.0 ! ! D35 D(2,1,11,5) -141.0895 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) -113.6657 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) 154.9882 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) 96.0688 -DE/DX = 0.0 ! ! D39 D(6,1,11,12) 123.4926 -DE/DX = 0.0 ! ! D40 D(14,1,11,4) 177.5815 -DE/DX = 0.0 ! ! D41 D(14,1,11,5) 118.6622 -DE/DX = 0.0 ! ! D42 D(14,1,11,12) 146.086 -DE/DX = 0.0 ! ! D43 D(16,1,11,4) -156.1283 -DE/DX = 0.0 ! ! D44 D(16,1,11,5) 144.9524 -DE/DX = 0.0 ! ! D45 D(16,1,11,12) 172.3762 -DE/DX = 0.0 ! ! D46 D(2,1,14,7) 82.1681 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) 141.0884 -DE/DX = 0.0 ! ! D48 D(2,1,14,15) 113.6622 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) -154.9891 -DE/DX = 0.0 ! ! D50 D(3,1,14,8) -96.0688 -DE/DX = 0.0 ! ! D51 D(3,1,14,15) -123.495 -DE/DX = 0.0 ! ! D52 D(11,1,14,7) -177.5797 -DE/DX = 0.0 ! ! D53 D(11,1,14,8) -118.6594 -DE/DX = 0.0 ! ! D54 D(11,1,14,15) -146.0856 -DE/DX = 0.0 ! ! D55 D(13,1,14,7) 156.1309 -DE/DX = 0.0 ! ! D56 D(13,1,14,8) -144.9488 -DE/DX = 0.0 ! ! D57 D(13,1,14,15) -172.375 -DE/DX = 0.0 ! ! D58 D(4,3,9,6) 146.088 -DE/DX = 0.0 ! ! D59 D(4,3,9,8) 172.3782 -DE/DX = 0.0 ! ! D60 D(4,3,9,10) -113.6641 -DE/DX = 0.0 ! ! D61 D(4,3,9,14) 123.4949 -DE/DX = 0.0 ! ! D62 D(12,3,9,6) 177.5824 -DE/DX = 0.0 ! ! D63 D(12,3,9,8) -156.1274 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) -82.1697 -DE/DX = 0.0 ! ! D65 D(12,3,9,14) 154.9893 -DE/DX = 0.0 ! ! D66 D(13,3,9,6) 118.6636 -DE/DX = 0.0 ! ! D67 D(13,3,9,8) 144.9539 -DE/DX = 0.0 ! ! D68 D(13,3,9,10) -141.0885 -DE/DX = 0.0 ! ! D69 D(13,3,9,14) 96.0706 -DE/DX = 0.0 ! ! D70 D(11,3,13,1) -116.2656 -DE/DX = 0.0 ! ! D71 D(3,5,9,11) -51.7403 -DE/DX = 0.0 ! ! D72 D(7,6,9,3) -146.0864 -DE/DX = 0.0 ! ! D73 D(7,6,9,5) -172.3764 -DE/DX = 0.0 ! ! D74 D(7,6,9,10) 113.6616 -DE/DX = 0.0 ! ! D75 D(7,6,9,11) -123.4958 -DE/DX = 0.0 ! ! D76 D(15,6,9,3) -177.5802 -DE/DX = 0.0 ! ! D77 D(15,6,9,5) 156.1298 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) 82.1677 -DE/DX = 0.0 ! ! D79 D(15,6,9,11) -154.9896 -DE/DX = 0.0 ! ! D80 D(16,6,9,3) -118.6598 -DE/DX = 0.0 ! ! D81 D(16,6,9,5) -144.9498 -DE/DX = 0.0 ! ! D82 D(16,6,9,10) 141.0881 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) -96.0692 -DE/DX = 0.0 ! ! D84 D(14,6,16,1) 116.27 -DE/DX = 0.0 ! ! D85 D(6,8,9,14) 51.7327 -DE/DX = 0.0 ! ! D86 D(6,9,11,4) -23.5786 -DE/DX = 0.0 ! ! D87 D(6,9,11,12) -134.0517 -DE/DX = 0.0 ! ! D88 D(6,9,11,13) 79.5295 -DE/DX = 0.0 ! ! D89 D(8,9,11,4) -3.2006 -DE/DX = 0.0 ! ! D90 D(8,9,11,12) -113.6737 -DE/DX = 0.0 ! ! D91 D(8,9,11,13) 99.9075 -DE/DX = 0.0 ! ! D92 D(10,9,11,4) 92.3912 -DE/DX = 0.0 ! ! D93 D(10,9,11,12) -18.0819 -DE/DX = 0.0 ! ! D94 D(10,9,11,13) -164.5007 -DE/DX = 0.0 ! ! D95 D(14,9,11,4) -67.2993 -DE/DX = 0.0 ! ! D96 D(14,9,11,12) -177.7724 -DE/DX = 0.0 ! ! D97 D(14,9,11,13) 35.8088 -DE/DX = 0.0 ! ! D98 D(3,9,14,7) 23.5833 -DE/DX = 0.0 ! ! D99 D(3,9,14,15) 134.0455 -DE/DX = 0.0 ! ! D100 D(3,9,14,16) -79.5364 -DE/DX = 0.0 ! ! D101 D(5,9,14,7) 3.2064 -DE/DX = 0.0 ! ! D102 D(5,9,14,15) 113.6686 -DE/DX = 0.0 ! ! D103 D(5,9,14,16) -99.9133 -DE/DX = 0.0 ! ! D104 D(10,9,14,7) -92.3866 -DE/DX = 0.0 ! ! D105 D(10,9,14,15) 18.0756 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) 164.4937 -DE/DX = 0.0 ! ! D107 D(11,9,14,7) 67.3041 -DE/DX = 0.0 ! ! D108 D(11,9,14,15) 177.7663 -DE/DX = 0.0 ! ! D109 D(11,9,14,16) -35.8157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537780 -0.057775 0.591651 2 1 0 0.536201 -0.279227 1.644466 3 6 0 0.491647 -1.120042 -0.302563 4 1 0 0.748799 -2.105542 0.044456 5 1 0 0.743192 -0.943193 -1.331829 6 6 0 0.167874 1.219448 0.189053 7 1 0 0.178099 2.017351 0.910861 8 1 0 0.400221 1.535964 -0.810835 9 6 0 -1.866535 -0.057676 -0.992049 10 1 0 -1.864953 0.163825 -2.044853 11 6 0 -1.496665 -1.334902 -0.589510 12 1 0 -1.507022 -2.132782 -1.311348 13 1 0 -1.728906 -1.651468 0.410378 14 6 0 -1.820369 1.004583 -0.097790 15 1 0 -2.077388 1.990121 -0.444803 16 1 0 -2.072060 0.827687 0.931434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389302 2.121291 0.000000 4 H 2.130095 2.437346 1.075992 0.000000 5 H 2.127424 3.056472 1.074215 1.801456 0.000000 6 C 1.389321 2.121301 2.412411 3.378452 2.705750 7 H 2.130120 2.437352 3.378453 4.251423 3.756834 8 H 2.127414 3.056453 2.705747 3.756806 2.556420 9 C 2.879035 3.573995 2.676758 3.479665 2.776736 10 H 3.573988 4.424129 3.199602 4.043135 2.921697 11 C 2.676783 3.199632 2.020368 2.457216 2.391951 12 H 3.479696 4.043175 2.457228 2.632048 2.545389 13 H 2.776794 2.921768 2.391976 2.545408 3.106155 14 C 2.676714 3.199538 3.146645 4.036550 3.447974 15 H 3.479543 4.042998 4.036494 5.000116 4.164951 16 H 2.776826 2.921763 3.448042 4.165070 4.022936 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074217 1.801473 0.000000 9 C 2.676728 3.479559 2.776816 0.000000 10 H 3.199541 4.043002 2.921742 1.075854 0.000000 11 C 3.146673 4.036527 3.448047 1.389297 2.121283 12 H 4.036574 5.000145 4.165067 2.130086 2.437325 13 H 3.448030 4.165019 4.022966 2.127420 3.056462 14 C 2.020286 2.457020 2.392032 1.389326 2.121301 15 H 2.457013 2.631689 2.545346 2.130120 2.437344 16 H 2.392052 2.545376 3.106337 2.127416 3.056451 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074209 1.801454 0.000000 14 C 2.412418 3.378457 2.705772 0.000000 15 H 3.378455 4.251417 3.756853 1.075994 0.000000 16 H 2.705761 3.756823 2.556456 1.074217 1.801474 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 -1.412503 -0.000215 -0.277586 2 1 0 -1.804483 -0.000253 -1.279491 3 6 0 -0.976807 -1.206356 0.256785 4 1 0 -1.300612 -2.125901 -0.198569 5 1 0 -0.822297 -1.278356 1.317389 6 6 0 -0.977146 1.206055 0.256820 7 1 0 -1.301115 2.125523 -0.198574 8 1 0 -0.822788 1.278063 1.317447 9 6 0 1.412498 0.000220 0.277581 10 1 0 1.804468 0.000307 1.279490 11 6 0 0.977197 -1.206061 -0.256785 12 1 0 1.301298 -2.125495 0.198594 13 1 0 0.822743 -1.278132 -1.317386 14 6 0 0.976755 1.206357 -0.256821 15 1 0 1.300433 2.125922 0.198586 16 1 0 0.822398 1.278323 -1.317451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905317 4.0339331 2.4716626 ********************************************************************** 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 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10053 -1.03222 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65469 -0.63081 -0.60686 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50795 -0.50752 -0.50295 Alpha occ. eigenvalues -- -0.47903 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14411 0.20680 0.28001 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34112 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57306 0.57355 0.88000 0.88842 0.89377 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06950 1.07131 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12136 1.14697 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28948 1.29578 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34296 1.38374 1.40632 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45969 1.48848 1.61269 1.62733 1.67690 Alpha virt. eigenvalues -- 1.77729 1.95849 2.00058 2.28246 2.30807 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303743 0.407697 0.438473 -0.044495 -0.049700 0.438419 2 H 0.407697 0.468717 -0.042376 -0.002378 0.002273 -0.042376 3 C 0.438473 -0.042376 5.373183 0.387639 0.397085 -0.112838 4 H -0.044495 -0.002378 0.387639 0.471781 -0.024078 0.003386 5 H -0.049700 0.002273 0.397085 -0.024078 0.474358 0.000555 6 C 0.438419 -0.042376 -0.112838 0.003386 0.000555 5.373196 7 H -0.044491 -0.002378 0.003386 -0.000062 -0.000042 0.387635 8 H -0.049702 0.002273 0.000555 -0.000042 0.001852 0.397083 9 C -0.052668 0.000010 -0.055816 0.001084 -0.006392 -0.055821 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000218 11 C -0.055812 0.000217 0.093272 -0.010543 -0.021021 -0.018444 12 H 0.001084 -0.000016 -0.010542 -0.000292 -0.000564 0.000187 13 H -0.006391 0.000398 -0.021019 -0.000564 0.000960 0.000461 14 C -0.055823 0.000218 -0.018445 0.000187 0.000461 0.093334 15 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010553 16 H -0.006390 0.000398 0.000461 -0.000011 -0.000005 -0.021016 7 8 9 10 11 12 1 C -0.044491 -0.049702 -0.052668 0.000010 -0.055812 0.001084 2 H -0.002378 0.002273 0.000010 0.000004 0.000217 -0.000016 3 C 0.003386 0.000555 -0.055816 0.000217 0.093272 -0.010542 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010543 -0.000292 5 H -0.000042 0.001852 -0.006392 0.000398 -0.021021 -0.000564 6 C 0.387635 0.397083 -0.055821 0.000218 -0.018444 0.000187 7 H 0.471779 -0.024075 0.001085 -0.000016 0.000187 0.000000 8 H -0.024075 0.474356 -0.006390 0.000398 0.000461 -0.000011 9 C 0.001085 -0.006390 5.303744 0.407698 0.438471 -0.044496 10 H -0.000016 0.000398 0.407698 0.468720 -0.042377 -0.002379 11 C 0.000187 0.000461 0.438471 -0.042377 5.373183 0.387639 12 H 0.000000 -0.000011 -0.044496 -0.002379 0.387639 0.471786 13 H -0.000011 -0.000005 -0.049700 0.002273 0.397085 -0.024079 14 C -0.010553 -0.021017 0.438421 -0.042376 -0.112836 0.003386 15 H -0.000292 -0.000564 -0.044492 -0.002378 0.003386 -0.000062 16 H -0.000563 0.000960 -0.049702 0.002273 0.000555 -0.000042 13 14 15 16 1 C -0.006391 -0.055823 0.001085 -0.006390 2 H 0.000398 0.000218 -0.000016 0.000398 3 C -0.021019 -0.018445 0.000187 0.000461 4 H -0.000564 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093334 -0.010553 -0.021016 7 H -0.000011 -0.010553 -0.000292 -0.000563 8 H -0.000005 -0.021017 -0.000564 0.000960 9 C -0.049700 0.438421 -0.044492 -0.049702 10 H 0.002273 -0.042376 -0.002378 0.002273 11 C 0.397085 -0.112836 0.003386 0.000555 12 H -0.024079 0.003386 -0.000062 -0.000042 13 H 0.474355 0.000555 -0.000042 0.001852 14 C 0.000555 5.373201 0.387634 0.397082 15 H -0.000042 0.387634 0.471782 -0.024076 16 H 0.001852 0.397082 -0.024076 0.474358 Mulliken atomic charges: 1 1 C -0.225040 2 H 0.207337 3 C -0.433421 4 H 0.218403 5 H 0.223869 6 C -0.433427 7 H 0.218413 8 H 0.223868 9 C -0.225037 10 H 0.207335 11 C -0.433422 12 H 0.218401 13 H 0.223870 14 C -0.433428 15 H 0.218412 16 H 0.223866 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017703 3 C 0.008852 6 C 0.008854 9 C -0.017702 11 C 0.008849 14 C 0.008850 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6425 ZZ= -36.8766 XY= -0.0015 XZ= 2.0276 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3222 ZZ= 2.0881 XY= -0.0015 XZ= 2.0276 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0004 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0007 XXZ= -0.0002 XZZ= 0.0001 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6225 YYYY= -308.2484 ZZZZ= -86.4922 XXXY= -0.0100 XXXZ= 13.2468 YYYX= -0.0031 YYYZ= 0.0020 ZZZX= 2.6585 ZZZY= 0.0005 XXYY= -111.4819 XXZZ= -73.4619 YYZZ= -68.8235 XXYZ= 0.0008 YYXZ= 4.0272 ZZXY= -0.0004 N-N= 2.317595034277D+02 E-N=-1.001859679398D+03 KE= 2.312265692111D+02 1|1|UNPC-CHWS-LAP89|FTS|RHF|3-21G|C6H10|FC1510|29-Jan-2013|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required ||0,1|C,0.5377802848,-0.0577747731,0.5916514672|H,0.5362012822,-0.2792 267842,1.6444657074|C,0.4916465168,-1.1200421779,-0.3025628514|H,0.748 7989301,-2.1055419869,0.0444556428|H,0.7431915043,-0.9431931674,-1.331 8285771|C,0.1678742358,1.2194476306,0.1890529231|H,0.1780990634,2.0173 508547,0.9108606439|H,0.4002207147,1.5359635974,-0.8108345249|C,-1.866 535444,-0.0576761013,-0.9920494321|H,-1.8649531104,0.1638254858,-2.044 8534242|C,-1.4966653052,-1.3349018969,-0.5895101655|H,-1.507022237,-2. 1327821203,-1.311348301|H,-1.7289055072,-1.6514678801,0.4103775513|C,- 1.8203687459,1.004582779,-0.0977898541|H,-2.0773882602,1.9901209501,-0 .4448033857|H,-2.0720601523,0.8276872605,0.9314341405||Version=EM64W-G 09RevC.01|State=1-A|HF=-231.6193224|RMSD=9.921e-009|RMSF=2.188e-005|Di pole=-0.0000105,0.0000553,0.0000104|Quadrupole=-4.1810532,2.3690618,1. 8119914,-0.7197069,-0.9545976,0.006178|PG=C01 [X(C6H10)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 29 11:30:30 2013. 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; Structure from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\CHAIR_TS_321G.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5377802848,-0.0577747731,0.5916514672 H,0,0.5362012822,-0.2792267842,1.6444657074 C,0,0.4916465168,-1.1200421779,-0.3025628514 H,0,0.7487989301,-2.1055419869,0.0444556428 H,0,0.7431915043,-0.9431931674,-1.3318285771 C,0,0.1678742358,1.2194476306,0.1890529231 H,0,0.1780990634,2.0173508547,0.9108606439 H,0,0.4002207147,1.5359635974,-0.8108345249 C,0,-1.866535444,-0.0576761013,-0.9920494321 H,0,-1.8649531104,0.1638254858,-2.0448534242 C,0,-1.4966653052,-1.3349018969,-0.5895101655 H,0,-1.507022237,-2.1327821203,-1.311348301 H,0,-1.7289055072,-1.6514678801,0.4103775513 C,0,-1.8203687459,1.004582779,-0.0977898541 H,0,-2.0773882602,1.9901209501,-0.4448033857 H,0,-2.0720601523,0.8276872605,0.9314341405 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.879 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7768 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6767 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.7768 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6768 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.4572 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.392 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.4572 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.7767 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.392 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) 2.457 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.3921 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.457 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.7768 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.392 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.0742 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) 118.1919 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1911 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.4852 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 109.4199 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 86.8212 calculate D2E/DX2 analytically ! ! A6 A(2,1,14) 109.4179 calculate D2E/DX2 analytically ! ! A7 A(2,1,16) 86.8193 calculate D2E/DX2 analytically ! ! A8 A(3,1,6) 120.5012 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 96.2246 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 106.9396 calculate D2E/DX2 analytically ! ! A11 A(6,1,11) 96.2224 calculate D2E/DX2 analytically ! ! A12 A(6,1,13) 106.9399 calculate D2E/DX2 analytically ! ! A13 A(9,1,13) 44.1442 calculate D2E/DX2 analytically ! ! A14 A(9,1,16) 44.1439 calculate D2E/DX2 analytically ! ! A15 A(11,1,14) 53.5675 calculate D2E/DX2 analytically ! ! A16 A(11,1,16) 59.4563 calculate D2E/DX2 analytically ! ! A17 A(13,1,14) 59.4578 calculate D2E/DX2 analytically ! ! A18 A(13,1,16) 54.8158 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 118.9983 calculate D2E/DX2 analytically ! ! A20 A(1,3,5) 118.8852 calculate D2E/DX2 analytically ! ! A21 A(1,3,12) 127.3282 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 113.8182 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 131.0811 calculate D2E/DX2 analytically ! ! A24 A(4,3,12) 87.0944 calculate D2E/DX2 analytically ! ! A25 A(4,3,13) 85.5409 calculate D2E/DX2 analytically ! ! A26 A(5,3,12) 82.2391 calculate D2E/DX2 analytically ! ! A27 A(5,3,13) 122.6526 calculate D2E/DX2 analytically ! ! A28 A(9,3,12) 48.7954 calculate D2E/DX2 analytically ! ! A29 A(9,3,13) 49.2396 calculate D2E/DX2 analytically ! ! A30 A(12,3,13) 43.5897 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 118.999 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 118.8825 calculate D2E/DX2 analytically ! ! A33 A(1,6,15) 127.3307 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8197 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 131.0741 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 87.0851 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 85.5351 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 82.2475 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 122.6614 calculate D2E/DX2 analytically ! ! A40 A(9,6,15) 48.7983 calculate D2E/DX2 analytically ! ! A41 A(9,6,16) 49.2393 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.5918 calculate D2E/DX2 analytically ! ! A43 A(1,9,5) 44.1447 calculate D2E/DX2 analytically ! ! A44 A(1,9,8) 44.1439 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 122.4847 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 53.5675 calculate D2E/DX2 analytically ! ! A47 A(3,9,8) 59.4564 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 109.4194 calculate D2E/DX2 analytically ! ! A49 A(3,9,14) 96.222 calculate D2E/DX2 analytically ! ! A50 A(5,9,6) 59.4578 calculate D2E/DX2 analytically ! ! A51 A(5,9,8) 54.8157 calculate D2E/DX2 analytically ! ! A52 A(5,9,10) 86.8202 calculate D2E/DX2 analytically ! ! A53 A(5,9,14) 106.9396 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 109.4173 calculate D2E/DX2 analytically ! ! A55 A(6,9,11) 96.2255 calculate D2E/DX2 analytically ! ! A56 A(8,9,10) 86.8186 calculate D2E/DX2 analytically ! ! A57 A(8,9,11) 106.9405 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 118.1915 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 118.1908 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 120.5017 calculate D2E/DX2 analytically ! ! A61 A(1,11,4) 48.7954 calculate D2E/DX2 analytically ! ! A62 A(1,11,5) 49.2396 calculate D2E/DX2 analytically ! ! A63 A(1,11,12) 131.0813 calculate D2E/DX2 analytically ! ! A64 A(4,11,5) 43.5901 calculate D2E/DX2 analytically ! ! A65 A(4,11,9) 127.3271 calculate D2E/DX2 analytically ! ! A66 A(4,11,12) 87.0949 calculate D2E/DX2 analytically ! ! A67 A(4,11,13) 82.2408 calculate D2E/DX2 analytically ! ! A68 A(5,11,12) 85.5409 calculate D2E/DX2 analytically ! ! A69 A(5,11,13) 122.6549 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 118.9975 calculate D2E/DX2 analytically ! ! A71 A(9,11,13) 118.8857 calculate D2E/DX2 analytically ! ! A72 A(12,11,13) 113.8181 calculate D2E/DX2 analytically ! ! A73 A(1,14,7) 48.7984 calculate D2E/DX2 analytically ! ! A74 A(1,14,8) 49.2396 calculate D2E/DX2 analytically ! ! A75 A(1,14,15) 131.0737 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.5919 calculate D2E/DX2 analytically ! ! A77 A(7,14,9) 127.3312 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 87.0847 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 82.2488 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 85.5344 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 122.663 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 118.9985 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 118.8823 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8197 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0824 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5023 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) 92.3918 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7734 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8067 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) -67.2992 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) -134.0526 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,5) 79.5276 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,12) -23.5784 calculate D2E/DX2 analytically ! ! D10 D(16,1,3,4) -113.6747 calculate D2E/DX2 analytically ! ! D11 D(16,1,3,5) 99.9055 calculate D2E/DX2 analytically ! ! D12 D(16,1,3,12) -3.2005 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 18.0752 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 164.4946 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,15) -92.3877 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 177.7663 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) -35.8142 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,15) 67.3034 calculate D2E/DX2 analytically ! ! D19 D(11,1,6,7) 134.046 calculate D2E/DX2 analytically ! ! D20 D(11,1,6,8) -79.5345 calculate D2E/DX2 analytically ! ! D21 D(11,1,6,15) 23.5831 calculate D2E/DX2 analytically ! ! D22 D(13,1,6,7) 113.6697 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,8) -99.9109 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,15) 3.2068 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,5) -138.6288 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,8) 138.6285 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) 179.9969 calculate D2E/DX2 analytically ! ! D28 D(13,1,9,5) -97.2542 calculate D2E/DX2 analytically ! ! D29 D(13,1,9,8) -179.997 calculate D2E/DX2 analytically ! ! D30 D(13,1,9,10) -138.6286 calculate D2E/DX2 analytically ! ! D31 D(16,1,9,5) -179.9977 calculate D2E/DX2 analytically ! ! D32 D(16,1,9,8) 97.2596 calculate D2E/DX2 analytically ! ! D33 D(16,1,9,10) 138.628 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,4) -82.1702 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,5) -141.0895 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) -113.6657 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) 154.9882 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) 96.0688 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,12) 123.4926 calculate D2E/DX2 analytically ! ! D40 D(14,1,11,4) 177.5815 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,5) 118.6622 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,12) 146.086 calculate D2E/DX2 analytically ! ! D43 D(16,1,11,4) -156.1283 calculate D2E/DX2 analytically ! ! D44 D(16,1,11,5) 144.9524 calculate D2E/DX2 analytically ! ! D45 D(16,1,11,12) 172.3762 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,7) 82.1681 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,8) 141.0884 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,15) 113.6622 calculate D2E/DX2 analytically ! ! D49 D(3,1,14,7) -154.9891 calculate D2E/DX2 analytically ! ! D50 D(3,1,14,8) -96.0688 calculate D2E/DX2 analytically ! ! D51 D(3,1,14,15) -123.495 calculate D2E/DX2 analytically ! ! D52 D(11,1,14,7) -177.5797 calculate D2E/DX2 analytically ! ! D53 D(11,1,14,8) -118.6594 calculate D2E/DX2 analytically ! ! D54 D(11,1,14,15) -146.0856 calculate D2E/DX2 analytically ! ! D55 D(13,1,14,7) 156.1309 calculate D2E/DX2 analytically ! ! D56 D(13,1,14,8) -144.9488 calculate D2E/DX2 analytically ! ! D57 D(13,1,14,15) -172.375 calculate D2E/DX2 analytically ! ! D58 D(4,3,9,6) 146.088 calculate D2E/DX2 analytically ! ! D59 D(4,3,9,8) 172.3782 calculate D2E/DX2 analytically ! ! D60 D(4,3,9,10) -113.6641 calculate D2E/DX2 analytically ! ! D61 D(4,3,9,14) 123.4949 calculate D2E/DX2 analytically ! ! D62 D(12,3,9,6) 177.5824 calculate D2E/DX2 analytically ! ! D63 D(12,3,9,8) -156.1274 calculate D2E/DX2 analytically ! ! D64 D(12,3,9,10) -82.1697 calculate D2E/DX2 analytically ! ! D65 D(12,3,9,14) 154.9893 calculate D2E/DX2 analytically ! ! D66 D(13,3,9,6) 118.6636 calculate D2E/DX2 analytically ! ! D67 D(13,3,9,8) 144.9539 calculate D2E/DX2 analytically ! ! D68 D(13,3,9,10) -141.0885 calculate D2E/DX2 analytically ! ! D69 D(13,3,9,14) 96.0706 calculate D2E/DX2 analytically ! ! D70 D(11,3,13,1) -116.2656 calculate D2E/DX2 analytically ! ! D71 D(3,5,9,11) -51.7403 calculate D2E/DX2 analytically ! ! D72 D(7,6,9,3) -146.0864 calculate D2E/DX2 analytically ! ! D73 D(7,6,9,5) -172.3764 calculate D2E/DX2 analytically ! ! D74 D(7,6,9,10) 113.6616 calculate D2E/DX2 analytically ! ! D75 D(7,6,9,11) -123.4958 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,3) -177.5802 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,5) 156.1298 calculate D2E/DX2 analytically ! ! D78 D(15,6,9,10) 82.1677 calculate D2E/DX2 analytically ! ! D79 D(15,6,9,11) -154.9896 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,3) -118.6598 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,5) -144.9498 calculate D2E/DX2 analytically ! ! D82 D(16,6,9,10) 141.0881 calculate D2E/DX2 analytically ! ! D83 D(16,6,9,11) -96.0692 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,1) 116.27 calculate D2E/DX2 analytically ! ! D85 D(6,8,9,14) 51.7327 calculate D2E/DX2 analytically ! ! D86 D(6,9,11,4) -23.5786 calculate D2E/DX2 analytically ! ! D87 D(6,9,11,12) -134.0517 calculate D2E/DX2 analytically ! ! D88 D(6,9,11,13) 79.5295 calculate D2E/DX2 analytically ! ! D89 D(8,9,11,4) -3.2006 calculate D2E/DX2 analytically ! ! D90 D(8,9,11,12) -113.6737 calculate D2E/DX2 analytically ! ! D91 D(8,9,11,13) 99.9075 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,4) 92.3912 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) -18.0819 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,13) -164.5007 calculate D2E/DX2 analytically ! ! D95 D(14,9,11,4) -67.2993 calculate D2E/DX2 analytically ! ! D96 D(14,9,11,12) -177.7724 calculate D2E/DX2 analytically ! ! D97 D(14,9,11,13) 35.8088 calculate D2E/DX2 analytically ! ! D98 D(3,9,14,7) 23.5833 calculate D2E/DX2 analytically ! ! D99 D(3,9,14,15) 134.0455 calculate D2E/DX2 analytically ! ! D100 D(3,9,14,16) -79.5364 calculate D2E/DX2 analytically ! ! D101 D(5,9,14,7) 3.2064 calculate D2E/DX2 analytically ! ! D102 D(5,9,14,15) 113.6686 calculate D2E/DX2 analytically ! ! D103 D(5,9,14,16) -99.9133 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,7) -92.3866 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,15) 18.0756 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,16) 164.4937 calculate D2E/DX2 analytically ! ! D107 D(11,9,14,7) 67.3041 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,15) 177.7663 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,16) -35.8157 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 0.537780 -0.057775 0.591651 2 1 0 0.536201 -0.279227 1.644466 3 6 0 0.491647 -1.120042 -0.302563 4 1 0 0.748799 -2.105542 0.044456 5 1 0 0.743192 -0.943193 -1.331829 6 6 0 0.167874 1.219448 0.189053 7 1 0 0.178099 2.017351 0.910861 8 1 0 0.400221 1.535964 -0.810835 9 6 0 -1.866535 -0.057676 -0.992049 10 1 0 -1.864953 0.163825 -2.044853 11 6 0 -1.496665 -1.334902 -0.589510 12 1 0 -1.507022 -2.132782 -1.311348 13 1 0 -1.728906 -1.651468 0.410378 14 6 0 -1.820369 1.004583 -0.097790 15 1 0 -2.077388 1.990121 -0.444803 16 1 0 -2.072060 0.827687 0.931434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389302 2.121291 0.000000 4 H 2.130095 2.437346 1.075992 0.000000 5 H 2.127424 3.056472 1.074215 1.801456 0.000000 6 C 1.389321 2.121301 2.412411 3.378452 2.705750 7 H 2.130120 2.437352 3.378453 4.251423 3.756834 8 H 2.127414 3.056453 2.705747 3.756806 2.556420 9 C 2.879035 3.573995 2.676758 3.479665 2.776736 10 H 3.573988 4.424129 3.199602 4.043135 2.921697 11 C 2.676783 3.199632 2.020368 2.457216 2.391951 12 H 3.479696 4.043175 2.457228 2.632048 2.545389 13 H 2.776794 2.921768 2.391976 2.545408 3.106155 14 C 2.676714 3.199538 3.146645 4.036550 3.447974 15 H 3.479543 4.042998 4.036494 5.000116 4.164951 16 H 2.776826 2.921763 3.448042 4.165070 4.022936 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074217 1.801473 0.000000 9 C 2.676728 3.479559 2.776816 0.000000 10 H 3.199541 4.043002 2.921742 1.075854 0.000000 11 C 3.146673 4.036527 3.448047 1.389297 2.121283 12 H 4.036574 5.000145 4.165067 2.130086 2.437325 13 H 3.448030 4.165019 4.022966 2.127420 3.056462 14 C 2.020286 2.457020 2.392032 1.389326 2.121301 15 H 2.457013 2.631689 2.545346 2.130120 2.437344 16 H 2.392052 2.545376 3.106337 2.127416 3.056451 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074209 1.801454 0.000000 14 C 2.412418 3.378457 2.705772 0.000000 15 H 3.378455 4.251417 3.756853 1.075994 0.000000 16 H 2.705761 3.756823 2.556456 1.074217 1.801474 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 -1.412503 -0.000215 -0.277586 2 1 0 -1.804483 -0.000253 -1.279491 3 6 0 -0.976807 -1.206356 0.256785 4 1 0 -1.300612 -2.125901 -0.198569 5 1 0 -0.822297 -1.278356 1.317389 6 6 0 -0.977146 1.206055 0.256820 7 1 0 -1.301115 2.125523 -0.198574 8 1 0 -0.822788 1.278063 1.317447 9 6 0 1.412498 0.000220 0.277581 10 1 0 1.804468 0.000307 1.279490 11 6 0 0.977197 -1.206061 -0.256785 12 1 0 1.301298 -2.125495 0.198594 13 1 0 0.822743 -1.278132 -1.317386 14 6 0 0.976755 1.206357 -0.256821 15 1 0 1.300433 2.125922 0.198586 16 1 0 0.822398 1.278323 -1.317451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905317 4.0339331 2.4716626 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7595034277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\CHAIR_TS_321G.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322437 A.U. after 1 cycles Convg = 0.1185D-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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+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= 7.11D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.41D-10 5.53D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.53D-11 1.74D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.19D-12 4.72D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.90D-14 8.08D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-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. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 303 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 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10053 -1.03222 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65469 -0.63081 -0.60686 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50795 -0.50752 -0.50295 Alpha occ. eigenvalues -- -0.47903 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14411 0.20680 0.28001 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34112 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57306 0.57355 0.88000 0.88842 0.89377 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06950 1.07131 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12136 1.14697 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28948 1.29578 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34296 1.38374 1.40632 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45969 1.48848 1.61269 1.62733 1.67690 Alpha virt. eigenvalues -- 1.77729 1.95849 2.00058 2.28246 2.30807 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303743 0.407697 0.438473 -0.044495 -0.049700 0.438419 2 H 0.407697 0.468717 -0.042376 -0.002378 0.002273 -0.042376 3 C 0.438473 -0.042376 5.373183 0.387639 0.397085 -0.112838 4 H -0.044495 -0.002378 0.387639 0.471781 -0.024078 0.003386 5 H -0.049700 0.002273 0.397085 -0.024078 0.474358 0.000555 6 C 0.438419 -0.042376 -0.112838 0.003386 0.000555 5.373196 7 H -0.044491 -0.002378 0.003386 -0.000062 -0.000042 0.387635 8 H -0.049702 0.002273 0.000555 -0.000042 0.001852 0.397083 9 C -0.052668 0.000010 -0.055816 0.001084 -0.006392 -0.055821 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000218 11 C -0.055812 0.000217 0.093272 -0.010543 -0.021021 -0.018444 12 H 0.001084 -0.000016 -0.010542 -0.000292 -0.000564 0.000187 13 H -0.006391 0.000398 -0.021019 -0.000564 0.000960 0.000461 14 C -0.055823 0.000218 -0.018445 0.000187 0.000461 0.093334 15 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010553 16 H -0.006390 0.000398 0.000461 -0.000011 -0.000005 -0.021016 7 8 9 10 11 12 1 C -0.044491 -0.049702 -0.052668 0.000010 -0.055812 0.001084 2 H -0.002378 0.002273 0.000010 0.000004 0.000217 -0.000016 3 C 0.003386 0.000555 -0.055816 0.000217 0.093272 -0.010542 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010543 -0.000292 5 H -0.000042 0.001852 -0.006392 0.000398 -0.021021 -0.000564 6 C 0.387635 0.397083 -0.055821 0.000218 -0.018444 0.000187 7 H 0.471779 -0.024075 0.001085 -0.000016 0.000187 0.000000 8 H -0.024075 0.474356 -0.006390 0.000398 0.000461 -0.000011 9 C 0.001085 -0.006390 5.303744 0.407698 0.438471 -0.044496 10 H -0.000016 0.000398 0.407698 0.468720 -0.042377 -0.002379 11 C 0.000187 0.000461 0.438471 -0.042377 5.373183 0.387639 12 H 0.000000 -0.000011 -0.044496 -0.002379 0.387639 0.471786 13 H -0.000011 -0.000005 -0.049700 0.002273 0.397085 -0.024079 14 C -0.010553 -0.021017 0.438421 -0.042376 -0.112836 0.003386 15 H -0.000292 -0.000564 -0.044492 -0.002378 0.003386 -0.000062 16 H -0.000563 0.000960 -0.049702 0.002273 0.000555 -0.000042 13 14 15 16 1 C -0.006391 -0.055823 0.001085 -0.006390 2 H 0.000398 0.000218 -0.000016 0.000398 3 C -0.021019 -0.018445 0.000187 0.000461 4 H -0.000564 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093334 -0.010553 -0.021016 7 H -0.000011 -0.010553 -0.000292 -0.000563 8 H -0.000005 -0.021017 -0.000564 0.000960 9 C -0.049700 0.438421 -0.044492 -0.049702 10 H 0.002273 -0.042376 -0.002378 0.002273 11 C 0.397085 -0.112836 0.003386 0.000555 12 H -0.024079 0.003386 -0.000062 -0.000042 13 H 0.474355 0.000555 -0.000042 0.001852 14 C 0.000555 5.373201 0.387634 0.397082 15 H -0.000042 0.387634 0.471782 -0.024076 16 H 0.001852 0.397082 -0.024076 0.474358 Mulliken atomic charges: 1 1 C -0.225040 2 H 0.207337 3 C -0.433421 4 H 0.218403 5 H 0.223869 6 C -0.433427 7 H 0.218413 8 H 0.223868 9 C -0.225037 10 H 0.207335 11 C -0.433422 12 H 0.218401 13 H 0.223870 14 C -0.433428 15 H 0.218412 16 H 0.223866 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017703 3 C 0.008852 6 C 0.008854 9 C -0.017702 11 C 0.008849 14 C 0.008850 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212466 2 H 0.027460 3 C 0.084183 4 H 0.018019 5 H -0.009703 6 C 0.084206 7 H 0.018013 8 H -0.009708 9 C -0.212465 10 H 0.027458 11 C 0.084193 12 H 0.018014 13 H -0.009703 14 C 0.084195 15 H 0.018012 16 H -0.009709 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185006 2 H 0.000000 3 C 0.092498 4 H 0.000000 5 H 0.000000 6 C 0.092511 7 H 0.000000 8 H 0.000000 9 C -0.185007 10 H 0.000000 11 C 0.092505 12 H 0.000000 13 H 0.000000 14 C 0.092499 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6425 ZZ= -36.8766 XY= -0.0015 XZ= 2.0276 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3222 ZZ= 2.0881 XY= -0.0015 XZ= 2.0276 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0004 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0007 XXZ= -0.0002 XZZ= 0.0001 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6225 YYYY= -308.2484 ZZZZ= -86.4922 XXXY= -0.0100 XXXZ= 13.2468 YYYX= -0.0031 YYYZ= 0.0020 ZZZX= 2.6585 ZZZY= 0.0005 XXYY= -111.4819 XXZZ= -73.4619 YYZZ= -68.8235 XXYZ= 0.0008 YYXZ= 4.0272 ZZXY= -0.0004 N-N= 2.317595034277D+02 E-N=-1.001859679260D+03 KE= 2.312265691685D+02 Exact polarizability: 64.165 -0.001 70.940 5.808 0.001 49.759 Approx polarizability: 63.875 -0.001 69.189 7.403 0.001 45.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0606 -1.8088 0.0005 0.0007 0.0010 1.1536 Low frequencies --- 4.7259 209.5526 396.0315 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0606 209.5526 396.0315 Red. masses -- 9.8815 2.2188 6.7648 Frc consts -- 3.8962 0.0574 0.6251 IR Inten -- 5.8697 1.5741 0.0000 Raman Activ -- 0.0000 0.0000 16.8910 Depolar (P) -- 0.2297 0.6898 0.3842 Depolar (U) -- 0.3736 0.8164 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 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 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 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 -- 419.2319 422.0382 497.0242 Red. masses -- 4.3766 1.9979 1.8037 Frc consts -- 0.4532 0.2097 0.2625 IR Inten -- 0.0000 6.3541 0.0000 Raman Activ -- 17.2162 0.0000 3.8781 Depolar (P) -- 0.7500 0.7488 0.5424 Depolar (U) -- 0.8571 0.8563 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 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 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1320 574.9197 876.1625 Red. masses -- 1.5772 2.6377 1.6034 Frc consts -- 0.2592 0.5137 0.7252 IR Inten -- 1.2907 0.0000 171.8565 Raman Activ -- 0.0000 36.2209 0.0001 Depolar (P) -- 0.7151 0.7495 0.7240 Depolar (U) -- 0.8339 0.8568 0.8399 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 0.10 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 -0.33 0.00 0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6037 905.2560 909.6497 Red. masses -- 1.3913 1.1817 1.1448 Frc consts -- 0.6299 0.5705 0.5581 IR Inten -- 0.0020 30.2109 0.0002 Raman Activ -- 9.7545 0.0000 0.7404 Depolar (P) -- 0.7221 0.5159 0.7500 Depolar (U) -- 0.8387 0.6806 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 13 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 16 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1540 1087.0883 1097.1039 Red. masses -- 1.2974 1.9477 1.2735 Frc consts -- 0.7940 1.3561 0.9031 IR Inten -- 3.4776 0.0000 38.3733 Raman Activ -- 0.0000 36.4641 0.0000 Depolar (P) -- 0.3660 0.1282 0.1213 Depolar (U) -- 0.5359 0.2272 0.2164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 9 6 0.00 -0.02 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 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4112 1135.3029 1137.3071 Red. masses -- 1.0524 1.7030 1.0262 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.3057 2.7794 Raman Activ -- 3.5578 0.0000 0.0000 Depolar (P) -- 0.7500 0.6086 0.2832 Depolar (U) -- 0.8571 0.7567 0.4414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 0.26 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 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -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 -- 1164.9270 1221.9405 1247.3790 Red. masses -- 1.2573 1.1708 1.2330 Frc consts -- 1.0052 1.0300 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9894 12.6145 7.7133 Depolar (P) -- 0.6648 0.0865 0.7500 Depolar (U) -- 0.7987 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.40 -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 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -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 -- 1267.1497 1367.7574 1391.4267 Red. masses -- 1.3421 1.4596 1.8716 Frc consts -- 1.2697 1.6088 2.1350 IR Inten -- 6.2158 2.9408 0.0000 Raman Activ -- 0.0000 0.0000 23.8893 Depolar (P) -- 0.7220 0.7315 0.2109 Depolar (U) -- 0.8386 0.8449 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -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 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 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 -- 1411.8020 1414.3062 1575.2048 Red. masses -- 1.3657 1.9616 1.4008 Frc consts -- 1.6038 2.3118 2.0479 IR Inten -- 0.0000 1.1703 4.9035 Raman Activ -- 26.1130 0.0001 0.0000 Depolar (P) -- 0.7500 0.7496 0.2191 Depolar (U) -- 0.8571 0.8569 0.3594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.04 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 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.04 -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 -- 1605.9475 1677.6403 1679.4167 Red. masses -- 1.2442 1.4317 1.2231 Frc consts -- 1.8906 2.3741 2.0324 IR Inten -- 0.0000 0.1997 11.5224 Raman Activ -- 18.2971 0.0003 0.0000 Depolar (P) -- 0.7500 0.7499 0.7497 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 7 1 0.07 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 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -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 -- 1680.6675 1731.8612 3299.2402 Red. masses -- 1.2185 2.5152 1.0605 Frc consts -- 2.0278 4.4448 6.8013 IR Inten -- 0.0000 0.0000 18.9078 Raman Activ -- 18.7652 3.3223 0.0080 Depolar (P) -- 0.7470 0.7500 0.7359 Depolar (U) -- 0.8552 0.8571 0.8478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.32 0.16 5 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 6 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 8 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.32 0.16 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.7739 3304.0269 3306.1515 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7930 6.8404 6.8078 IR Inten -- 0.0030 0.0004 42.2382 Raman Activ -- 48.8647 148.2999 0.0010 Depolar (P) -- 0.7500 0.2723 0.5092 Depolar (U) -- 0.8571 0.4280 0.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 5 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 13 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.32 0.17 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.9153 3319.5216 3372.6293 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0504 7.0344 7.4699 IR Inten -- 26.6378 0.0000 6.1810 Raman Activ -- 0.0001 321.0494 0.0002 Depolar (P) -- 0.2763 0.1402 0.4851 Depolar (U) -- 0.4329 0.2460 0.6533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 5 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 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 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.2447 3378.6345 3383.1387 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4944 7.4894 7.5000 IR Inten -- 0.0000 0.0001 43.2830 Raman Activ -- 124.5239 93.0924 0.0003 Depolar (P) -- 0.6456 0.7500 0.7163 Depolar (U) -- 0.7847 0.8571 0.8347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.10 0.29 0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.09 -0.28 0.14 -0.10 0.28 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 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 -0.09 0.28 -0.14 0.10 -0.28 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.34 0.06 0.03 0.38 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.10 -0.29 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 -- 393.14426 447.38997 730.17296 X 0.99990 -0.00010 0.01384 Y 0.00010 1.00000 0.00000 Z -0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19360 0.11862 Rotational constants (GHZ): 4.59053 4.03393 2.47166 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.1 (Joules/Mol) 95.77226 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.80 603.18 607.22 715.11 (Kelvin) 759.86 827.18 1260.60 1261.24 1302.46 1308.78 1466.33 1564.08 1578.49 1593.32 1633.45 1636.33 1676.07 1758.10 1794.70 1823.14 1967.90 2001.95 2031.27 2034.87 2266.37 2310.60 2413.75 2416.30 2418.10 2491.76 4746.86 4747.63 4753.75 4756.81 4772.30 4776.05 4852.46 4860.53 4861.10 4867.58 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813303D-57 -57.089747 -131.454001 Total V=0 0.129338D+14 13.111725 30.190862 Vib (Bot) 0.216909D-69 -69.663723 -160.406650 Vib (Bot) 1 0.947981D+00 -0.023200 -0.053421 Vib (Bot) 2 0.451359D+00 -0.345477 -0.795491 Vib (Bot) 3 0.419082D+00 -0.377701 -0.869689 Vib (Bot) 4 0.415402D+00 -0.381531 -0.878508 Vib (Bot) 5 0.331547D+00 -0.479455 -1.103987 Vib (Bot) 6 0.303347D+00 -0.518061 -1.192879 Vib (Bot) 7 0.266397D+00 -0.574471 -1.322769 Vib (V=0) 0.344944D+01 0.537749 1.238213 Vib (V=0) 1 0.157176D+01 0.196386 0.452196 Vib (V=0) 2 0.117359D+01 0.069517 0.160069 Vib (V=0) 3 0.115240D+01 0.061604 0.141849 Vib (V=0) 4 0.115005D+01 0.060715 0.139801 Vib (V=0) 5 0.109994D+01 0.041367 0.095252 Vib (V=0) 6 0.108482D+01 0.035359 0.081418 Vib (V=0) 7 0.106654D+01 0.027977 0.064419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128286D+06 5.108178 11.762015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005346 0.000008163 -0.000068008 2 1 0.000001413 0.000000420 -0.000006026 3 6 0.000012427 0.000016215 0.000040655 4 1 -0.000009906 -0.000009680 -0.000009118 5 1 0.000025355 0.000019081 -0.000004629 6 6 -0.000014897 -0.000030917 0.000036561 7 1 0.000001264 0.000009420 -0.000006140 8 1 0.000020897 -0.000005249 -0.000010789 9 6 0.000005753 -0.000010313 0.000066349 10 1 -0.000000910 -0.000002088 0.000005506 11 6 -0.000018313 0.000024402 -0.000037222 12 1 0.000013559 -0.000007417 0.000008003 13 1 -0.000027899 0.000007728 0.000015677 14 6 0.000016652 -0.000010712 -0.000047851 15 1 -0.000003516 0.000004962 0.000009864 16 1 -0.000016534 -0.000014016 0.000007168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068008 RMS 0.000021877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019061 RMS 0.000004699 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 --- -0.02907 0.00163 0.00600 0.00601 0.00631 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01621 0.01639 0.01644 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02329 0.02520 Eigenvalues --- 0.02942 0.03316 0.03756 0.04682 0.06389 Eigenvalues --- 0.06652 0.06653 0.08432 0.20344 0.23356 Eigenvalues --- 0.24014 0.25622 0.26219 0.26927 0.27648 Eigenvalues --- 0.28061 0.29712 0.31581 0.32473 0.32808 Eigenvalues --- 0.38941 0.39027 Eigenvectors required to have negative eigenvalues: R21 R12 R15 R24 R13 1 0.30832 -0.30832 -0.20193 0.20189 -0.20117 R22 R26 R17 R23 R14 1 0.20112 0.12482 -0.12478 0.12237 -0.12233 Angle between quadratic step and forces= 56.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009327 RMS(Int)= 0.00000001 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 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62540 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R3 2.62544 -0.00002 0.00000 -0.00010 -0.00010 2.62534 R4 5.44059 -0.00001 0.00000 -0.00004 -0.00004 5.44054 R5 5.05839 -0.00001 0.00000 -0.00004 -0.00004 5.05834 R6 5.24738 0.00000 0.00000 0.00015 0.00015 5.24753 R7 5.05826 -0.00001 0.00000 0.00009 0.00009 5.05834 R8 5.24744 0.00000 0.00000 0.00009 0.00009 5.24753 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 R11 5.05834 -0.00001 0.00000 0.00000 0.00000 5.05834 R12 3.81794 0.00001 0.00000 0.00012 0.00012 3.81806 R13 4.64349 0.00000 0.00000 -0.00018 -0.00018 4.64331 R14 4.52018 0.00001 0.00000 0.00052 0.00052 4.52070 R15 4.64346 0.00000 0.00000 -0.00016 -0.00016 4.64331 R16 5.24727 0.00000 0.00000 0.00026 0.00026 5.24753 R17 4.52013 0.00001 0.00000 0.00057 0.00057 4.52070 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R20 5.05828 -0.00001 0.00000 0.00006 0.00006 5.05834 R21 3.81779 0.00000 0.00000 0.00028 0.00028 3.81806 R22 4.64308 0.00000 0.00000 0.00023 0.00023 4.64331 R23 4.52032 0.00001 0.00000 0.00038 0.00038 4.52070 R24 4.64310 0.00000 0.00000 0.00021 0.00021 4.64331 R25 5.24742 0.00000 0.00000 0.00011 0.00011 5.24753 R26 4.52028 0.00001 0.00000 0.00042 0.00042 4.52070 R27 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R28 2.62539 -0.00002 0.00000 -0.00005 -0.00005 2.62534 R29 2.62544 -0.00002 0.00000 -0.00011 -0.00011 2.62534 R30 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R31 2.02996 0.00000 0.00000 0.00006 0.00006 2.03002 R32 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R33 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 A1 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A2 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A3 2.13777 0.00000 0.00000 -0.00010 -0.00010 2.13767 A4 1.90974 0.00000 0.00000 -0.00011 -0.00011 1.90962 A5 1.51532 0.00000 0.00000 -0.00011 -0.00011 1.51520 A6 1.90970 0.00000 0.00000 -0.00008 -0.00008 1.90962 A7 1.51528 0.00000 0.00000 -0.00008 -0.00008 1.51520 A8 2.10314 0.00001 0.00000 0.00000 0.00000 2.10314 A9 1.67944 0.00000 0.00000 0.00000 0.00000 1.67943 A10 1.86645 0.00000 0.00000 -0.00004 -0.00004 1.86640 A11 1.67940 0.00000 0.00000 0.00004 0.00004 1.67943 A12 1.86645 0.00000 0.00000 -0.00005 -0.00005 1.86640 A13 0.77046 0.00000 0.00000 -0.00005 -0.00005 0.77041 A14 0.77046 0.00000 0.00000 -0.00005 -0.00005 0.77041 A15 0.93493 0.00000 0.00000 -0.00004 -0.00004 0.93489 A16 1.03771 0.00000 0.00000 -0.00010 -0.00010 1.03761 A17 1.03773 -0.00001 0.00000 -0.00012 -0.00012 1.03761 A18 0.95672 -0.00001 0.00000 -0.00020 -0.00020 0.95651 A19 2.07691 0.00001 0.00000 0.00016 0.00016 2.07708 A20 2.07494 -0.00001 0.00000 -0.00019 -0.00019 2.07474 A21 2.22230 0.00000 0.00000 -0.00002 -0.00002 2.22228 A22 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A23 2.28780 -0.00001 0.00000 -0.00017 -0.00017 2.28763 A24 1.52008 0.00000 0.00000 -0.00028 -0.00028 1.51981 A25 1.49297 0.00000 0.00000 0.00000 0.00000 1.49297 A26 1.43534 0.00001 0.00000 0.00034 0.00034 1.43568 A27 2.14069 0.00000 0.00000 0.00023 0.00023 2.14092 A28 0.85164 0.00000 0.00000 0.00005 0.00005 0.85169 A29 0.85939 -0.00001 0.00000 -0.00009 -0.00009 0.85930 A30 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A31 2.07692 0.00001 0.00000 0.00015 0.00015 2.07707 A32 2.07489 -0.00001 0.00000 -0.00015 -0.00015 2.07474 A33 2.22234 0.00000 0.00000 -0.00006 -0.00006 2.22228 A34 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A35 2.28767 0.00000 0.00000 -0.00004 -0.00004 2.28763 A36 1.51992 0.00000 0.00000 -0.00011 -0.00011 1.51981 A37 1.49287 0.00000 0.00000 0.00010 0.00010 1.49297 A38 1.43549 0.00000 0.00000 0.00020 0.00020 1.43568 A39 2.14085 0.00000 0.00000 0.00007 0.00007 2.14092 A40 0.85169 0.00000 0.00000 0.00000 0.00000 0.85169 A41 0.85939 0.00000 0.00000 -0.00009 -0.00009 0.85930 A42 0.76082 0.00000 0.00000 -0.00005 -0.00005 0.76077 A43 0.77047 0.00000 0.00000 -0.00006 -0.00006 0.77041 A44 0.77046 0.00000 0.00000 -0.00005 -0.00005 0.77041 A45 2.13776 0.00000 0.00000 -0.00009 -0.00009 2.13767 A46 0.93493 0.00000 0.00000 -0.00004 -0.00004 0.93489 A47 1.03771 0.00000 0.00000 -0.00010 -0.00010 1.03761 A48 1.90973 0.00000 0.00000 -0.00011 -0.00011 1.90962 A49 1.67939 0.00000 0.00000 0.00004 0.00004 1.67943 A50 1.03773 -0.00001 0.00000 -0.00013 -0.00013 1.03761 A51 0.95671 -0.00001 0.00000 -0.00020 -0.00020 0.95651 A52 1.51530 0.00000 0.00000 -0.00010 -0.00010 1.51520 A53 1.86645 0.00000 0.00000 -0.00004 -0.00004 1.86640 A54 1.90969 0.00000 0.00000 -0.00007 -0.00007 1.90962 A55 1.67945 0.00000 0.00000 -0.00002 -0.00002 1.67943 A56 1.51527 0.00000 0.00000 -0.00007 -0.00007 1.51520 A57 1.86646 0.00000 0.00000 -0.00006 -0.00006 1.86640 A58 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A59 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A60 2.10315 0.00001 0.00000 -0.00001 -0.00001 2.10314 A61 0.85164 0.00000 0.00000 0.00005 0.00005 0.85169 A62 0.85939 -0.00001 0.00000 -0.00009 -0.00009 0.85930 A63 2.28780 -0.00001 0.00000 -0.00017 -0.00017 2.28763 A64 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A65 2.22228 0.00000 0.00000 0.00000 0.00000 2.22228 A66 1.52009 0.00000 0.00000 -0.00028 -0.00028 1.51981 A67 1.43537 0.00000 0.00000 0.00031 0.00031 1.43568 A68 1.49297 0.00000 0.00000 0.00000 0.00000 1.49297 A69 2.14073 0.00000 0.00000 0.00018 0.00018 2.14092 A70 2.07690 0.00001 0.00000 0.00018 0.00018 2.07708 A71 2.07495 -0.00001 0.00000 -0.00020 -0.00020 2.07474 A72 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A73 0.85169 0.00000 0.00000 -0.00001 -0.00001 0.85169 A74 0.85939 0.00000 0.00000 -0.00009 -0.00009 0.85930 A75 2.28767 0.00000 0.00000 -0.00004 -0.00004 2.28763 A76 0.76082 0.00000 0.00000 -0.00005 -0.00005 0.76077 A77 2.22235 0.00000 0.00000 -0.00007 -0.00007 2.22228 A78 1.51991 0.00000 0.00000 -0.00011 -0.00011 1.51981 A79 1.43551 0.00000 0.00000 0.00017 0.00017 1.43568 A80 1.49286 0.00000 0.00000 0.00012 0.00012 1.49297 A81 2.14087 0.00000 0.00000 0.00004 0.00004 2.14092 A82 2.07692 0.00001 0.00000 0.00016 0.00016 2.07707 A83 2.07489 -0.00001 0.00000 -0.00014 -0.00014 2.07474 A84 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 -0.31560 0.00000 0.00000 0.00003 0.00003 -0.31556 D2 -2.87111 0.00000 0.00000 0.00007 0.00007 -2.87103 D3 1.61254 0.00000 0.00000 -0.00024 -0.00024 1.61230 D4 -3.10273 0.00000 0.00000 0.00005 0.00005 -3.10268 D5 0.62495 0.00000 0.00000 0.00009 0.00009 0.62503 D6 -1.17459 0.00000 0.00000 -0.00022 -0.00022 -1.17482 D7 -2.33966 0.00000 0.00000 0.00013 0.00013 -2.33952 D8 1.38802 0.00000 0.00000 0.00017 0.00017 1.38819 D9 -0.41152 0.00000 0.00000 -0.00014 -0.00014 -0.41166 D10 -1.98400 0.00001 0.00000 0.00016 0.00016 -1.98384 D11 1.74368 0.00001 0.00000 0.00020 0.00020 1.74388 D12 -0.05586 0.00001 0.00000 -0.00011 -0.00011 -0.05597 D13 0.31547 0.00000 0.00000 0.00009 0.00009 0.31556 D14 2.87097 0.00000 0.00000 0.00006 0.00006 2.87103 D15 -1.61247 0.00000 0.00000 0.00017 0.00017 -1.61230 D16 3.10261 0.00000 0.00000 0.00008 0.00008 3.10268 D17 -0.62508 0.00000 0.00000 0.00004 0.00004 -0.62503 D18 1.17467 0.00000 0.00000 0.00015 0.00015 1.17482 D19 2.33954 0.00000 0.00000 -0.00002 -0.00002 2.33952 D20 -1.38814 0.00000 0.00000 -0.00005 -0.00005 -1.38819 D21 0.41160 0.00000 0.00000 0.00005 0.00005 0.41166 D22 1.98391 0.00000 0.00000 -0.00007 -0.00007 1.98384 D23 -1.74377 -0.00001 0.00000 -0.00010 -0.00010 -1.74388 D24 0.05597 -0.00001 0.00000 0.00000 0.00000 0.05597 D25 -2.41953 0.00000 0.00000 -0.00012 -0.00012 -2.41965 D26 2.41952 0.00000 0.00000 0.00012 0.00012 2.41965 D27 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D28 -1.69741 -0.00001 0.00000 -0.00030 -0.00030 -1.69770 D29 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D30 -2.41952 0.00000 0.00000 -0.00012 -0.00012 -2.41965 D31 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D32 1.69750 0.00001 0.00000 0.00020 0.00020 1.69770 D33 2.41952 0.00000 0.00000 0.00013 0.00013 2.41965 D34 -1.43414 0.00000 0.00000 -0.00011 -0.00011 -1.43425 D35 -2.46248 0.00000 0.00000 -0.00011 -0.00011 -2.46258 D36 -1.98384 0.00000 0.00000 0.00018 0.00018 -1.98366 D37 2.70505 0.00000 0.00000 -0.00009 -0.00009 2.70496 D38 1.67672 0.00000 0.00000 -0.00009 -0.00009 1.67663 D39 2.15535 0.00001 0.00000 0.00020 0.00020 2.15555 D40 3.09938 0.00000 0.00000 -0.00008 -0.00008 3.09930 D41 2.07105 0.00000 0.00000 -0.00007 -0.00007 2.07097 D42 2.54968 0.00000 0.00000 0.00021 0.00021 2.54989 D43 -2.72495 0.00001 0.00000 -0.00003 -0.00003 -2.72499 D44 2.52990 0.00000 0.00000 -0.00003 -0.00003 2.52987 D45 3.00853 0.00001 0.00000 0.00026 0.00026 3.00879 D46 1.43410 0.00000 0.00000 0.00014 0.00014 1.43425 D47 2.46246 0.00000 0.00000 0.00012 0.00012 2.46258 D48 1.98378 0.00000 0.00000 -0.00012 -0.00012 1.98366 D49 -2.70507 0.00000 0.00000 0.00011 0.00011 -2.70496 D50 -1.67672 0.00000 0.00000 0.00008 0.00008 -1.67663 D51 -2.15539 -0.00001 0.00000 -0.00016 -0.00016 -2.15555 D52 -3.09935 0.00000 0.00000 0.00005 0.00005 -3.09930 D53 -2.07100 0.00000 0.00000 0.00003 0.00003 -2.07097 D54 -2.54967 0.00000 0.00000 -0.00022 -0.00022 -2.54989 D55 2.72500 -0.00001 0.00000 -0.00001 -0.00001 2.72499 D56 -2.52983 0.00000 0.00000 -0.00003 -0.00003 -2.52987 D57 -3.00851 -0.00001 0.00000 -0.00028 -0.00028 -3.00879 D58 2.54972 0.00000 0.00000 0.00018 0.00018 2.54989 D59 3.00857 0.00001 0.00000 0.00022 0.00022 3.00879 D60 -1.98381 0.00000 0.00000 0.00016 0.00016 -1.98366 D61 2.15539 0.00001 0.00000 0.00016 0.00016 2.15555 D62 3.09940 0.00000 0.00000 -0.00009 -0.00009 3.09930 D63 -2.72494 0.00000 0.00000 -0.00005 -0.00005 -2.72499 D64 -1.43413 0.00000 0.00000 -0.00012 -0.00012 -1.43425 D65 2.70507 0.00000 0.00000 -0.00011 -0.00011 2.70496 D66 2.07107 0.00000 0.00000 -0.00010 -0.00010 2.07097 D67 2.52992 0.00000 0.00000 -0.00006 -0.00006 2.52987 D68 -2.46246 0.00000 0.00000 -0.00012 -0.00012 -2.46258 D69 1.67675 0.00000 0.00000 -0.00012 -0.00012 1.67663 D70 -2.02922 0.00000 0.00000 -0.00019 -0.00019 -2.02941 D71 -0.90304 0.00000 0.00000 0.00023 0.00023 -0.90281 D72 -2.54969 0.00000 0.00000 -0.00021 -0.00021 -2.54989 D73 -3.00854 -0.00001 0.00000 -0.00025 -0.00025 -3.00879 D74 1.98377 0.00000 0.00000 -0.00011 -0.00011 1.98366 D75 -2.15541 -0.00001 0.00000 -0.00015 -0.00015 -2.15555 D76 -3.09936 0.00000 0.00000 0.00005 0.00005 -3.09930 D77 2.72498 0.00000 0.00000 0.00001 0.00001 2.72499 D78 1.43410 0.00000 0.00000 0.00015 0.00015 1.43425 D79 -2.70508 0.00000 0.00000 0.00011 0.00011 -2.70496 D80 -2.07100 0.00000 0.00000 0.00003 0.00003 -2.07097 D81 -2.52985 0.00000 0.00000 -0.00001 -0.00001 -2.52987 D82 2.46245 0.00000 0.00000 0.00013 0.00013 2.46258 D83 -1.67672 0.00000 0.00000 0.00009 0.00009 -1.67663 D84 2.02929 0.00000 0.00000 0.00011 0.00011 2.02941 D85 0.90291 0.00000 0.00000 -0.00009 -0.00009 0.90281 D86 -0.41152 0.00000 0.00000 -0.00013 -0.00013 -0.41166 D87 -2.33964 0.00000 0.00000 0.00012 0.00012 -2.33952 D88 1.38805 0.00000 0.00000 0.00014 0.00014 1.38819 D89 -0.05586 0.00001 0.00000 -0.00011 -0.00011 -0.05597 D90 -1.98398 0.00001 0.00000 0.00014 0.00014 -1.98384 D91 1.74371 0.00001 0.00000 0.00016 0.00016 1.74388 D92 1.61253 0.00000 0.00000 -0.00023 -0.00023 1.61230 D93 -0.31559 0.00000 0.00000 0.00002 0.00002 -0.31556 D94 -2.87108 0.00000 0.00000 0.00004 0.00004 -2.87103 D95 -1.17459 0.00000 0.00000 -0.00022 -0.00022 -1.17482 D96 -3.10271 0.00000 0.00000 0.00003 0.00003 -3.10268 D97 0.62498 0.00000 0.00000 0.00005 0.00005 0.62503 D98 0.41161 0.00000 0.00000 0.00005 0.00005 0.41166 D99 2.33954 0.00000 0.00000 -0.00001 -0.00001 2.33952 D100 -1.38817 0.00000 0.00000 -0.00002 -0.00002 -1.38819 D101 0.05596 -0.00001 0.00000 0.00001 0.00001 0.05597 D102 1.98389 0.00000 0.00000 -0.00005 -0.00005 1.98384 D103 -1.74382 -0.00001 0.00000 -0.00006 -0.00006 -1.74388 D104 -1.61245 0.00000 0.00000 0.00015 0.00015 -1.61230 D105 0.31548 0.00000 0.00000 0.00009 0.00009 0.31556 D106 2.87096 0.00000 0.00000 0.00008 0.00008 2.87103 D107 1.17468 0.00000 0.00000 0.00014 0.00014 1.17482 D108 3.10261 0.00000 0.00000 0.00008 0.00008 3.10268 D109 -0.62510 0.00000 0.00000 0.00007 0.00007 -0.62503 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-4.025759D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7768 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6767 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7768 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6768 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R13 R(3,12) 2.4572 -DE/DX = 0.0 ! ! R14 R(3,13) 2.392 -DE/DX = 0.0 ! ! R15 R(4,11) 2.4572 -DE/DX = 0.0 ! ! R16 R(5,9) 2.7767 -DE/DX = 0.0 ! ! R17 R(5,11) 2.392 -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) 2.457 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3921 -DE/DX = 0.0 ! ! R24 R(7,14) 2.457 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7768 -DE/DX = 0.0 ! ! R26 R(8,14) 2.392 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,12) 1.076 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0742 -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) 118.1919 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1911 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4852 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.4199 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.8212 -DE/DX = 0.0 ! ! A6 A(2,1,14) 109.4179 -DE/DX = 0.0 ! ! A7 A(2,1,16) 86.8193 -DE/DX = 0.0 ! ! A8 A(3,1,6) 120.5012 -DE/DX = 0.0 ! ! A9 A(3,1,14) 96.2246 -DE/DX = 0.0 ! ! A10 A(3,1,16) 106.9396 -DE/DX = 0.0 ! ! A11 A(6,1,11) 96.2224 -DE/DX = 0.0 ! ! A12 A(6,1,13) 106.9399 -DE/DX = 0.0 ! ! A13 A(9,1,13) 44.1442 -DE/DX = 0.0 ! ! A14 A(9,1,16) 44.1439 -DE/DX = 0.0 ! ! A15 A(11,1,14) 53.5675 -DE/DX = 0.0 ! ! A16 A(11,1,16) 59.4563 -DE/DX = 0.0 ! ! A17 A(13,1,14) 59.4578 -DE/DX = 0.0 ! ! A18 A(13,1,16) 54.8158 -DE/DX = 0.0 ! ! A19 A(1,3,4) 118.9983 -DE/DX = 0.0 ! ! A20 A(1,3,5) 118.8852 -DE/DX = 0.0 ! ! A21 A(1,3,12) 127.3282 -DE/DX = 0.0 ! ! A22 A(4,3,5) 113.8182 -DE/DX = 0.0 ! ! A23 A(4,3,9) 131.0811 -DE/DX = 0.0 ! ! A24 A(4,3,12) 87.0944 -DE/DX = 0.0 ! ! A25 A(4,3,13) 85.5409 -DE/DX = 0.0 ! ! A26 A(5,3,12) 82.2391 -DE/DX = 0.0 ! ! A27 A(5,3,13) 122.6526 -DE/DX = 0.0 ! ! A28 A(9,3,12) 48.7954 -DE/DX = 0.0 ! ! A29 A(9,3,13) 49.2396 -DE/DX = 0.0 ! ! A30 A(12,3,13) 43.5897 -DE/DX = 0.0 ! ! A31 A(1,6,7) 118.999 -DE/DX = 0.0 ! ! A32 A(1,6,8) 118.8825 -DE/DX = 0.0 ! ! A33 A(1,6,15) 127.3307 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8197 -DE/DX = 0.0 ! ! A35 A(7,6,9) 131.0741 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0851 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5351 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2475 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6614 -DE/DX = 0.0 ! ! A40 A(9,6,15) 48.7983 -DE/DX = 0.0 ! ! A41 A(9,6,16) 49.2393 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5918 -DE/DX = 0.0 ! ! A43 A(1,9,5) 44.1447 -DE/DX = 0.0 ! ! A44 A(1,9,8) 44.1439 -DE/DX = 0.0 ! ! A45 A(1,9,10) 122.4847 -DE/DX = 0.0 ! ! A46 A(3,9,6) 53.5675 -DE/DX = 0.0 ! ! A47 A(3,9,8) 59.4564 -DE/DX = 0.0 ! ! A48 A(3,9,10) 109.4194 -DE/DX = 0.0 ! ! A49 A(3,9,14) 96.222 -DE/DX = 0.0 ! ! A50 A(5,9,6) 59.4578 -DE/DX = 0.0 ! ! A51 A(5,9,8) 54.8157 -DE/DX = 0.0 ! ! A52 A(5,9,10) 86.8202 -DE/DX = 0.0 ! ! A53 A(5,9,14) 106.9396 -DE/DX = 0.0 ! ! A54 A(6,9,10) 109.4173 -DE/DX = 0.0 ! ! A55 A(6,9,11) 96.2255 -DE/DX = 0.0 ! ! A56 A(8,9,10) 86.8186 -DE/DX = 0.0 ! ! A57 A(8,9,11) 106.9405 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1915 -DE/DX = 0.0 ! ! A59 A(10,9,14) 118.1908 -DE/DX = 0.0 ! ! A60 A(11,9,14) 120.5017 -DE/DX = 0.0 ! ! A61 A(1,11,4) 48.7954 -DE/DX = 0.0 ! ! A62 A(1,11,5) 49.2396 -DE/DX = 0.0 ! ! A63 A(1,11,12) 131.0813 -DE/DX = 0.0 ! ! A64 A(4,11,5) 43.5901 -DE/DX = 0.0 ! ! A65 A(4,11,9) 127.3271 -DE/DX = 0.0 ! ! A66 A(4,11,12) 87.0949 -DE/DX = 0.0 ! ! A67 A(4,11,13) 82.2408 -DE/DX = 0.0 ! ! A68 A(5,11,12) 85.5409 -DE/DX = 0.0 ! ! A69 A(5,11,13) 122.6549 -DE/DX = 0.0 ! ! A70 A(9,11,12) 118.9975 -DE/DX = 0.0 ! ! A71 A(9,11,13) 118.8857 -DE/DX = 0.0 ! ! A72 A(12,11,13) 113.8181 -DE/DX = 0.0 ! ! A73 A(1,14,7) 48.7984 -DE/DX = 0.0 ! ! A74 A(1,14,8) 49.2396 -DE/DX = 0.0 ! ! A75 A(1,14,15) 131.0737 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5919 -DE/DX = 0.0 ! ! A77 A(7,14,9) 127.3312 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0847 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2488 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5344 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.663 -DE/DX = 0.0 ! ! A82 A(9,14,15) 118.9985 -DE/DX = 0.0 ! ! A83 A(9,14,16) 118.8823 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8197 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0824 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5023 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) 92.3918 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7734 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8067 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) -67.2992 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) -134.0526 -DE/DX = 0.0 ! ! D8 D(14,1,3,5) 79.5276 -DE/DX = 0.0 ! ! D9 D(14,1,3,12) -23.5784 -DE/DX = 0.0 ! ! D10 D(16,1,3,4) -113.6747 -DE/DX = 0.0 ! ! D11 D(16,1,3,5) 99.9055 -DE/DX = 0.0 ! ! D12 D(16,1,3,12) -3.2005 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) 18.0752 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) 164.4946 -DE/DX = 0.0 ! ! D15 D(2,1,6,15) -92.3877 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 177.7663 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) -35.8142 -DE/DX = 0.0 ! ! D18 D(3,1,6,15) 67.3034 -DE/DX = 0.0 ! ! D19 D(11,1,6,7) 134.046 -DE/DX = 0.0 ! ! D20 D(11,1,6,8) -79.5345 -DE/DX = 0.0 ! ! D21 D(11,1,6,15) 23.5831 -DE/DX = 0.0 ! ! D22 D(13,1,6,7) 113.6697 -DE/DX = 0.0 ! ! D23 D(13,1,6,8) -99.9109 -DE/DX = 0.0 ! ! D24 D(13,1,6,15) 3.2068 -DE/DX = 0.0 ! ! D25 D(2,1,9,5) -138.6288 -DE/DX = 0.0 ! ! D26 D(2,1,9,8) 138.6285 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) -180.0031 -DE/DX = 0.0 ! ! D28 D(13,1,9,5) -97.2542 -DE/DX = 0.0 ! ! D29 D(13,1,9,8) 180.003 -DE/DX = 0.0 ! ! D30 D(13,1,9,10) -138.6286 -DE/DX = 0.0 ! ! D31 D(16,1,9,5) 180.0023 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) 97.2596 -DE/DX = 0.0 ! ! D33 D(16,1,9,10) 138.628 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) -82.1702 -DE/DX = 0.0 ! ! D35 D(2,1,11,5) -141.0895 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) -113.6657 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) 154.9882 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) 96.0688 -DE/DX = 0.0 ! ! D39 D(6,1,11,12) 123.4926 -DE/DX = 0.0 ! ! D40 D(14,1,11,4) 177.5815 -DE/DX = 0.0 ! ! D41 D(14,1,11,5) 118.6622 -DE/DX = 0.0 ! ! D42 D(14,1,11,12) 146.086 -DE/DX = 0.0 ! ! D43 D(16,1,11,4) -156.1283 -DE/DX = 0.0 ! ! D44 D(16,1,11,5) 144.9524 -DE/DX = 0.0 ! ! D45 D(16,1,11,12) 172.3762 -DE/DX = 0.0 ! ! D46 D(2,1,14,7) 82.1681 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) 141.0884 -DE/DX = 0.0 ! ! D48 D(2,1,14,15) 113.6622 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) -154.9891 -DE/DX = 0.0 ! ! D50 D(3,1,14,8) -96.0688 -DE/DX = 0.0 ! ! D51 D(3,1,14,15) -123.495 -DE/DX = 0.0 ! ! D52 D(11,1,14,7) -177.5797 -DE/DX = 0.0 ! ! D53 D(11,1,14,8) -118.6594 -DE/DX = 0.0 ! ! D54 D(11,1,14,15) -146.0856 -DE/DX = 0.0 ! ! D55 D(13,1,14,7) 156.1309 -DE/DX = 0.0 ! ! D56 D(13,1,14,8) -144.9488 -DE/DX = 0.0 ! ! D57 D(13,1,14,15) -172.375 -DE/DX = 0.0 ! ! D58 D(4,3,9,6) 146.088 -DE/DX = 0.0 ! ! D59 D(4,3,9,8) 172.3782 -DE/DX = 0.0 ! ! D60 D(4,3,9,10) -113.6641 -DE/DX = 0.0 ! ! D61 D(4,3,9,14) 123.4949 -DE/DX = 0.0 ! ! D62 D(12,3,9,6) 177.5824 -DE/DX = 0.0 ! ! D63 D(12,3,9,8) -156.1274 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) -82.1697 -DE/DX = 0.0 ! ! D65 D(12,3,9,14) 154.9893 -DE/DX = 0.0 ! ! D66 D(13,3,9,6) 118.6636 -DE/DX = 0.0 ! ! D67 D(13,3,9,8) 144.9539 -DE/DX = 0.0 ! ! D68 D(13,3,9,10) -141.0885 -DE/DX = 0.0 ! ! D69 D(13,3,9,14) 96.0706 -DE/DX = 0.0 ! ! D70 D(11,3,13,1) -116.2656 -DE/DX = 0.0 ! ! D71 D(3,5,9,11) -51.7403 -DE/DX = 0.0 ! ! D72 D(7,6,9,3) -146.0864 -DE/DX = 0.0 ! ! D73 D(7,6,9,5) -172.3764 -DE/DX = 0.0 ! ! D74 D(7,6,9,10) 113.6616 -DE/DX = 0.0 ! ! D75 D(7,6,9,11) -123.4958 -DE/DX = 0.0 ! ! D76 D(15,6,9,3) -177.5802 -DE/DX = 0.0 ! ! D77 D(15,6,9,5) 156.1298 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) 82.1677 -DE/DX = 0.0 ! ! D79 D(15,6,9,11) -154.9896 -DE/DX = 0.0 ! ! D80 D(16,6,9,3) -118.6598 -DE/DX = 0.0 ! ! D81 D(16,6,9,5) -144.9498 -DE/DX = 0.0 ! ! D82 D(16,6,9,10) 141.0881 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) -96.0692 -DE/DX = 0.0 ! ! D84 D(14,6,16,1) 116.27 -DE/DX = 0.0 ! ! D85 D(6,8,9,14) 51.7327 -DE/DX = 0.0 ! ! D86 D(6,9,11,4) -23.5786 -DE/DX = 0.0 ! ! D87 D(6,9,11,12) -134.0517 -DE/DX = 0.0 ! ! D88 D(6,9,11,13) 79.5295 -DE/DX = 0.0 ! ! D89 D(8,9,11,4) -3.2006 -DE/DX = 0.0 ! ! D90 D(8,9,11,12) -113.6737 -DE/DX = 0.0 ! ! D91 D(8,9,11,13) 99.9075 -DE/DX = 0.0 ! ! D92 D(10,9,11,4) 92.3912 -DE/DX = 0.0 ! ! D93 D(10,9,11,12) -18.0819 -DE/DX = 0.0 ! ! D94 D(10,9,11,13) -164.5007 -DE/DX = 0.0 ! ! D95 D(14,9,11,4) -67.2993 -DE/DX = 0.0 ! ! D96 D(14,9,11,12) -177.7724 -DE/DX = 0.0 ! ! D97 D(14,9,11,13) 35.8088 -DE/DX = 0.0 ! ! D98 D(3,9,14,7) 23.5833 -DE/DX = 0.0 ! ! D99 D(3,9,14,15) 134.0455 -DE/DX = 0.0 ! ! D100 D(3,9,14,16) -79.5364 -DE/DX = 0.0 ! ! D101 D(5,9,14,7) 3.2064 -DE/DX = 0.0 ! ! D102 D(5,9,14,15) 113.6686 -DE/DX = 0.0 ! ! D103 D(5,9,14,16) -99.9133 -DE/DX = 0.0 ! ! D104 D(10,9,14,7) -92.3866 -DE/DX = 0.0 ! ! D105 D(10,9,14,15) 18.0756 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) 164.4937 -DE/DX = 0.0 ! ! D107 D(11,9,14,7) 67.3041 -DE/DX = 0.0 ! ! D108 D(11,9,14,15) 177.7663 -DE/DX = 0.0 ! ! D109 D(11,9,14,16) -35.8157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP89|Freq|RHF|3-21G|C6H10|FC1510|29-Jan-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,0.5377802848,-0.0577747731,0.5916514672|H,0.5362012822,- 0.2792267842,1.6444657074|C,0.4916465168,-1.1200421779,-0.3025628514|H ,0.7487989301,-2.1055419869,0.0444556428|H,0.7431915043,-0.9431931674, -1.3318285771|C,0.1678742358,1.2194476306,0.1890529231|H,0.1780990634, 2.0173508547,0.9108606439|H,0.4002207147,1.5359635974,-0.8108345249|C, -1.866535444,-0.0576761013,-0.9920494321|H,-1.8649531104,0.1638254858, -2.0448534242|C,-1.4966653052,-1.3349018969,-0.5895101655|H,-1.5070222 37,-2.1327821203,-1.311348301|H,-1.7289055072,-1.6514678801,0.41037755 13|C,-1.8203687459,1.004582779,-0.0977898541|H,-2.0773882602,1.9901209 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 29 11:30:54 2013.