Entering Link 1 = C:\G09W\l1.exe PID= 3976. 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 27-Nov-2012 ****************************************** %chk=H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures \allyl_fragment _TS_guess_chair_opt_3-21G.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 -2.09602 1.06557 0. H -2.45518 0.73145 0.95727 C -1.45549 2.29615 -0.05897 H -1.3202 2.89845 0.81772 H -1.07628 2.68063 -0.98732 C -2.3034 0.23796 -1.0955 H -1.96655 0.51962 -2.07562 H -2.80461 -0.70476 -0.9969 C 0.44098 1.13378 -0.94625 H 0.80411 1.54601 -1.87103 C 0.51774 1.92606 0.19149 H 0.92472 2.91741 0.15587 H 0.17054 1.56713 1.14232 C -0.07372 -0.15566 -0.96871 H -0.45046 -0.61859 -0.07585 H -0.11073 -0.72701 -1.87527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.5872 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.5533 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3558 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3948 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.0232 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.4693 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.1491 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.1716 calculate D2E/DX2 analytically ! ! R14 R(5,9) 2.1671 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.1213 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(6,14) 2.2677 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.2818 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.5193 calculate D2E/DX2 analytically ! ! R21 R(7,14) 2.2944 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R24 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 87.6965 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 116.9703 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 92.2822 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 92.4304 calculate D2E/DX2 analytically ! ! A8 A(3,1,15) 108.0575 calculate D2E/DX2 analytically ! ! A9 A(6,1,13) 126.4929 calculate D2E/DX2 analytically ! ! A10 A(13,1,14) 64.302 calculate D2E/DX2 analytically ! ! A11 A(13,1,15) 62.6695 calculate D2E/DX2 analytically ! ! A12 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A14 A(1,3,9) 87.1849 calculate D2E/DX2 analytically ! ! A15 A(1,3,11) 106.4115 calculate D2E/DX2 analytically ! ! A16 A(1,3,12) 131.5997 calculate D2E/DX2 analytically ! ! A17 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A18 A(4,3,9) 118.4031 calculate D2E/DX2 analytically ! ! A19 A(4,3,12) 70.4829 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 68.7795 calculate D2E/DX2 analytically ! ! A21 A(5,3,12) 69.1941 calculate D2E/DX2 analytically ! ! A22 A(5,3,13) 109.7227 calculate D2E/DX2 analytically ! ! A23 A(9,3,12) 52.4836 calculate D2E/DX2 analytically ! ! A24 A(9,3,13) 56.1704 calculate D2E/DX2 analytically ! ! A25 A(12,3,13) 46.1635 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A28 A(1,6,16) 110.0296 calculate D2E/DX2 analytically ! ! A29 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A30 A(7,6,15) 104.5699 calculate D2E/DX2 analytically ! ! A31 A(7,6,16) 62.9357 calculate D2E/DX2 analytically ! ! A32 A(8,6,14) 107.5694 calculate D2E/DX2 analytically ! ! A33 A(8,6,15) 90.4846 calculate D2E/DX2 analytically ! ! A34 A(8,6,16) 95.655 calculate D2E/DX2 analytically ! ! A35 A(15,6,16) 44.5841 calculate D2E/DX2 analytically ! ! A36 A(3,9,10) 113.5698 calculate D2E/DX2 analytically ! ! A37 A(3,9,14) 99.3918 calculate D2E/DX2 analytically ! ! A38 A(5,9,10) 86.934 calculate D2E/DX2 analytically ! ! A39 A(5,9,14) 113.7662 calculate D2E/DX2 analytically ! ! A40 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A41 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A42 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A43 A(4,11,5) 50.5784 calculate D2E/DX2 analytically ! ! A44 A(4,11,9) 116.4231 calculate D2E/DX2 analytically ! ! A45 A(4,11,12) 85.2289 calculate D2E/DX2 analytically ! ! A46 A(4,11,13) 67.7114 calculate D2E/DX2 analytically ! ! A47 A(5,11,12) 86.4383 calculate D2E/DX2 analytically ! ! A48 A(5,11,13) 111.5879 calculate D2E/DX2 analytically ! ! A49 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A50 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A51 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A52 A(1,13,11) 87.5421 calculate D2E/DX2 analytically ! ! A53 A(1,14,7) 52.3273 calculate D2E/DX2 analytically ! ! A54 A(1,14,9) 80.9841 calculate D2E/DX2 analytically ! ! A55 A(1,14,16) 123.2502 calculate D2E/DX2 analytically ! ! A56 A(6,14,9) 101.781 calculate D2E/DX2 analytically ! ! A57 A(7,14,9) 92.3091 calculate D2E/DX2 analytically ! ! A58 A(7,14,15) 103.8007 calculate D2E/DX2 analytically ! ! A59 A(7,14,16) 73.7664 calculate D2E/DX2 analytically ! ! A60 A(9,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A61 A(9,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 117.4591 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(2,1,3,9) 121.8731 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,11) 91.8032 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,12) 91.079 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,9) -58.1269 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,11) -88.1968 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,12) -88.921 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,4) -122.3991 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,5) 57.6009 calculate D2E/DX2 analytically ! ! D13 D(14,1,3,9) -0.526 calculate D2E/DX2 analytically ! ! D14 D(14,1,3,11) -30.5959 calculate D2E/DX2 analytically ! ! D15 D(14,1,3,12) -31.3201 calculate D2E/DX2 analytically ! ! D16 D(15,1,3,4) -102.6861 calculate D2E/DX2 analytically ! ! D17 D(15,1,3,5) 77.3139 calculate D2E/DX2 analytically ! ! D18 D(15,1,3,9) 19.187 calculate D2E/DX2 analytically ! ! D19 D(15,1,3,11) -10.8829 calculate D2E/DX2 analytically ! ! D20 D(15,1,3,12) -11.6071 calculate D2E/DX2 analytically ! ! D21 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D22 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,1,6,16) -110.2185 calculate D2E/DX2 analytically ! ! D24 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D26 D(3,1,6,16) 69.7815 calculate D2E/DX2 analytically ! ! D27 D(13,1,6,7) -70.4716 calculate D2E/DX2 analytically ! ! D28 D(13,1,6,8) 109.5284 calculate D2E/DX2 analytically ! ! D29 D(13,1,6,16) -0.6901 calculate D2E/DX2 analytically ! ! D30 D(2,1,13,11) -178.5017 calculate D2E/DX2 analytically ! ! D31 D(6,1,13,11) 58.0109 calculate D2E/DX2 analytically ! ! D32 D(14,1,13,11) 59.9595 calculate D2E/DX2 analytically ! ! D33 D(15,1,13,11) 87.7341 calculate D2E/DX2 analytically ! ! D34 D(2,1,14,7) 137.7879 calculate D2E/DX2 analytically ! ! D35 D(2,1,14,9) -122.1885 calculate D2E/DX2 analytically ! ! D36 D(2,1,14,16) 116.0 calculate D2E/DX2 analytically ! ! D37 D(3,1,14,7) -99.1061 calculate D2E/DX2 analytically ! ! D38 D(3,1,14,9) 0.9174 calculate D2E/DX2 analytically ! ! D39 D(3,1,14,16) -120.894 calculate D2E/DX2 analytically ! ! D40 D(13,1,14,7) -149.3655 calculate D2E/DX2 analytically ! ! D41 D(13,1,14,9) -49.3419 calculate D2E/DX2 analytically ! ! D42 D(13,1,14,16) -171.1533 calculate D2E/DX2 analytically ! ! D43 D(1,3,9,10) 127.0455 calculate D2E/DX2 analytically ! ! D44 D(1,3,9,14) 0.9795 calculate D2E/DX2 analytically ! ! D45 D(4,3,9,10) -108.4292 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,14) 125.5048 calculate D2E/DX2 analytically ! ! D47 D(12,3,9,10) -81.8141 calculate D2E/DX2 analytically ! ! D48 D(12,3,9,14) 152.1199 calculate D2E/DX2 analytically ! ! D49 D(13,3,9,10) -139.3614 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,14) 94.5726 calculate D2E/DX2 analytically ! ! D51 D(3,5,9,11) -58.1765 calculate D2E/DX2 analytically ! ! D52 D(8,6,14,9) -173.1554 calculate D2E/DX2 analytically ! ! D53 D(14,6,15,1) 107.6568 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,4) 101.2279 calculate D2E/DX2 analytically ! ! D55 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D57 D(14,9,11,4) -78.7721 calculate D2E/DX2 analytically ! ! D58 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D59 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D60 D(3,9,14,1) -0.5387 calculate D2E/DX2 analytically ! ! D61 D(3,9,14,6) 24.9763 calculate D2E/DX2 analytically ! ! D62 D(3,9,14,7) 50.728 calculate D2E/DX2 analytically ! ! D63 D(3,9,14,15) -56.9232 calculate D2E/DX2 analytically ! ! D64 D(3,9,14,16) 123.0768 calculate D2E/DX2 analytically ! ! D65 D(5,9,14,1) -24.0289 calculate D2E/DX2 analytically ! ! D66 D(5,9,14,6) 1.4861 calculate D2E/DX2 analytically ! ! D67 D(5,9,14,7) 27.2378 calculate D2E/DX2 analytically ! ! D68 D(5,9,14,15) -80.4134 calculate D2E/DX2 analytically ! ! D69 D(5,9,14,16) 99.5866 calculate D2E/DX2 analytically ! ! D70 D(10,9,14,1) -123.6155 calculate D2E/DX2 analytically ! ! D71 D(10,9,14,6) -98.1005 calculate D2E/DX2 analytically ! ! D72 D(10,9,14,7) -72.3488 calculate D2E/DX2 analytically ! ! D73 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D74 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D75 D(11,9,14,1) 56.3845 calculate D2E/DX2 analytically ! ! D76 D(11,9,14,6) 81.8995 calculate D2E/DX2 analytically ! ! D77 D(11,9,14,7) 107.6512 calculate D2E/DX2 analytically ! ! D78 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D79 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D80 D(4,11,13,1) 53.9825 calculate D2E/DX2 analytically ! ! D81 D(5,11,13,1) 28.1747 calculate D2E/DX2 analytically ! ! D82 D(9,11,13,1) -54.3367 calculate D2E/DX2 analytically ! ! D83 D(12,11,13,1) 125.6633 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 -2.096019 1.065574 0.000000 2 1 0 -2.455183 0.731445 0.957272 3 6 0 -1.455487 2.296147 -0.058972 4 1 0 -1.320199 2.898451 0.817723 5 1 0 -1.076283 2.680625 -0.987315 6 6 0 -2.303397 0.237961 -1.095499 7 1 0 -1.966552 0.519619 -2.075624 8 1 0 -2.804613 -0.704763 -0.996899 9 6 0 0.440979 1.133776 -0.946250 10 1 0 0.804107 1.546010 -1.871027 11 6 0 0.517741 1.926060 0.191494 12 1 0 0.924720 2.917406 0.155868 13 1 0 0.170540 1.567132 1.142316 14 6 0 -0.073716 -0.155663 -0.968712 15 1 0 -0.450464 -0.618587 -0.075850 16 1 0 -0.110729 -0.727014 -1.875275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.150126 3.079300 2.735712 3.801062 2.578166 8 H 2.151745 2.450220 3.421302 4.298778 3.801062 9 C 2.708579 3.488986 2.394776 3.054084 2.167144 10 H 3.484578 4.391555 2.991991 3.683903 2.367312 11 C 2.758414 3.294207 2.023198 2.171574 2.121291 12 H 3.546609 4.104195 2.469313 2.340528 2.316667 13 H 2.587225 2.761709 2.149074 2.024863 2.707353 14 C 2.553337 3.188693 2.957751 3.751357 3.008325 15 H 2.355844 2.628464 3.083185 3.731550 3.479543 16 H 3.266711 3.955614 3.774497 4.675366 3.651406 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 9 C 2.890737 2.729263 3.730503 0.000000 10 H 3.459626 2.961737 4.341996 1.075644 0.000000 11 C 3.530559 3.645492 4.401311 1.388549 2.116704 12 H 4.377908 4.369026 5.325120 2.151745 2.450220 13 H 3.590944 4.002447 4.311529 2.150126 3.079300 14 C 2.267707 2.294360 2.785696 1.388549 2.116704 15 H 2.281823 2.755563 2.529382 2.150126 3.079300 16 H 2.519329 2.244618 2.833557 2.151745 2.450220 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 2.735712 3.801062 2.578166 1.073983 0.000000 16 H 3.421302 4.298778 3.801062 1.072226 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975743 -0.900653 0.272723 2 1 0 1.257509 -1.331635 1.217114 3 6 0 -0.176024 -1.376623 -0.339612 4 1 0 -0.769546 -2.148557 0.109294 5 1 0 -0.505946 -0.983770 -1.283147 6 6 0 1.787698 0.095081 -0.253878 7 1 0 1.555877 0.561455 -1.193130 8 1 0 2.668292 0.427918 0.259387 9 6 0 -0.996470 0.872378 -0.277854 10 1 0 -1.327777 1.235777 -1.234508 11 6 0 -1.689395 -0.189560 0.288016 12 1 0 -2.528298 -0.637114 -0.207569 13 1 0 -1.403736 -0.593910 1.241085 14 6 0 0.096013 1.496056 0.310002 15 1 0 0.470865 1.175914 1.264169 16 1 0 0.597370 2.313852 -0.169079 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0164737 3.7275891 2.4606624 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 232.4495557489 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) = -231.550215071 A.U. after 14 cycles Convg = 0.2289D-08 -V/T = 2.0011 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= 6.75D-02 9.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.55D-03 1.64D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.66D-05 1.40D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.19D-07 7.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.46D-09 7.66D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 9.04D-12 4.35D-07. Inverted reduced A of dimension 228 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 -- -11.18301 -11.17745 -11.16629 -11.15750 -11.15643 Alpha occ. eigenvalues -- -11.15300 -1.10913 -1.02968 -0.96027 -0.87111 Alpha occ. eigenvalues -- -0.76979 -0.75477 -0.66042 -0.64393 -0.61891 Alpha occ. eigenvalues -- -0.58296 -0.53882 -0.52479 -0.51011 -0.50001 Alpha occ. eigenvalues -- -0.46737 -0.30376 -0.27250 Alpha virt. eigenvalues -- 0.13082 0.19206 0.27168 0.27947 0.28814 Alpha virt. eigenvalues -- 0.29552 0.32738 0.35156 0.36106 0.37332 Alpha virt. eigenvalues -- 0.38838 0.39655 0.42148 0.52922 0.55387 Alpha virt. eigenvalues -- 0.58554 0.60014 0.87013 0.88385 0.93819 Alpha virt. eigenvalues -- 0.95994 0.97990 1.00984 1.02065 1.05605 Alpha virt. eigenvalues -- 1.06287 1.08241 1.13518 1.16844 1.19405 Alpha virt. eigenvalues -- 1.23874 1.28965 1.31199 1.31502 1.34486 Alpha virt. eigenvalues -- 1.36534 1.37151 1.41558 1.42058 1.43506 Alpha virt. eigenvalues -- 1.48839 1.58441 1.61810 1.65846 1.72940 Alpha virt. eigenvalues -- 1.75623 1.88481 2.09030 2.20339 2.25537 Alpha virt. eigenvalues -- 2.67893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343481 0.404901 0.406752 -0.045495 -0.047983 0.484251 2 H 0.404901 0.451481 -0.040099 -0.001007 0.001830 -0.037043 3 C 0.406752 -0.040099 5.504740 0.390860 0.407264 -0.092627 4 H -0.045495 -0.001007 0.390860 0.461859 -0.017308 0.002292 5 H -0.047983 0.001830 0.407264 -0.017308 0.463306 0.001957 6 C 0.484251 -0.037043 -0.092627 0.002292 0.001957 5.303232 7 H -0.049723 0.001775 0.001669 -0.000003 0.001346 0.399796 8 H -0.047166 -0.001239 0.002297 -0.000040 0.000013 0.390099 9 C -0.059325 0.000483 -0.113251 0.002255 -0.021467 -0.024542 10 H 0.000624 0.000000 -0.000186 -0.000046 0.000927 0.000200 11 C -0.043532 0.000063 0.075730 -0.021674 -0.041334 -0.005726 12 H 0.001402 -0.000008 -0.009118 -0.001116 -0.000555 -0.000003 13 H -0.005563 0.000898 -0.032630 -0.003854 0.003090 0.000255 14 C -0.067956 0.000560 -0.035096 0.000725 0.001244 0.005697 15 H -0.013191 0.000243 0.000843 -0.000031 0.000114 -0.018095 16 H 0.000666 -0.000018 0.000474 -0.000002 -0.000021 -0.003605 7 8 9 10 11 12 1 C -0.049723 -0.047166 -0.059325 0.000624 -0.043532 0.001402 2 H 0.001775 -0.001239 0.000483 0.000000 0.000063 -0.000008 3 C 0.001669 0.002297 -0.113251 -0.000186 0.075730 -0.009118 4 H -0.000003 -0.000040 0.002255 -0.000046 -0.021674 -0.001116 5 H 0.001346 0.000013 -0.021467 0.000927 -0.041334 -0.000555 6 C 0.399796 0.390099 -0.024542 0.000200 -0.005726 -0.000003 7 H 0.445078 -0.020733 -0.003472 0.000286 0.000089 0.000000 8 H -0.020733 0.457440 0.000581 -0.000003 -0.000011 0.000000 9 C -0.003472 0.000581 5.393128 0.405273 0.388846 -0.046465 10 H 0.000286 -0.000003 0.405273 0.450899 -0.042496 -0.001053 11 C 0.000089 -0.000011 0.388846 -0.042496 5.436811 0.391696 12 H 0.000000 0.000000 -0.046465 -0.001053 0.391696 0.449963 13 H 0.000017 0.000004 -0.046426 0.001764 0.398380 -0.019144 14 C -0.012221 -0.000078 0.499384 -0.034680 -0.095480 0.002251 15 H 0.000867 -0.000236 -0.053094 0.001809 0.001852 0.000002 16 H -0.001436 -0.000098 -0.047798 -0.001431 0.002415 -0.000044 13 14 15 16 1 C -0.005563 -0.067956 -0.013191 0.000666 2 H 0.000898 0.000560 0.000243 -0.000018 3 C -0.032630 -0.035096 0.000843 0.000474 4 H -0.003854 0.000725 -0.000031 -0.000002 5 H 0.003090 0.001244 0.000114 -0.000021 6 C 0.000255 0.005697 -0.018095 -0.003605 7 H 0.000017 -0.012221 0.000867 -0.001436 8 H 0.000004 -0.000078 -0.000236 -0.000098 9 C -0.046426 0.499384 -0.053094 -0.047798 10 H 0.001764 -0.034680 0.001809 -0.001431 11 C 0.398380 -0.095480 0.001852 0.002415 12 H -0.019144 0.002251 0.000002 -0.000044 13 H 0.449178 0.002124 0.001285 -0.000007 14 C 0.002124 5.367149 0.409521 0.394584 15 H 0.001285 0.409521 0.462573 -0.021034 16 H -0.000007 0.394584 -0.021034 0.464668 Mulliken atomic charges: 1 1 C -0.262144 2 H 0.217180 3 C -0.467623 4 H 0.232585 5 H 0.247577 6 C -0.406137 7 H 0.236664 8 H 0.219172 9 C -0.274112 10 H 0.218114 11 C -0.445628 12 H 0.232192 13 H 0.250628 14 C -0.437728 15 H 0.226573 16 H 0.212688 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044964 3 C 0.012538 6 C 0.049699 9 C -0.055998 11 C 0.037193 14 C 0.001532 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.530652 2 H 0.489215 3 C -0.790804 4 H 0.464497 5 H 0.304491 6 C -0.838381 7 H 0.333539 8 H 0.572848 9 C -0.520064 10 H 0.488711 11 C -0.794437 12 H 0.551322 13 H 0.314172 14 C -0.861614 15 H 0.317764 16 H 0.499395 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041437 2 H 0.000000 3 C -0.021816 4 H 0.000000 5 H 0.000000 6 C 0.068005 7 H 0.000000 8 H 0.000000 9 C -0.031354 10 H 0.000000 11 C 0.071056 12 H 0.000000 13 H 0.000000 14 C -0.044455 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.0410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1074 Y= -0.2634 Z= -0.0183 Tot= 0.2850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3311 YY= -42.1124 ZZ= -37.9755 XY= 5.3615 XZ= 2.6374 YZ= -3.6594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1419 YY= -2.6394 ZZ= 1.4975 XY= 5.3615 XZ= 2.6374 YZ= -3.6594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9104 YYY= 0.1570 ZZZ= 0.0141 XYY= -0.0457 XXY= -0.6981 XXZ= -0.4289 XZZ= 0.0864 YZZ= 0.1198 YYZ= 0.3855 XYZ= 0.0314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.8132 YYYY= -313.1196 ZZZZ= -89.9527 XXXY= 23.3085 XXXZ= 16.1427 YYYX= 19.8484 YYYZ= -16.4349 ZZZX= 5.2254 ZZZY= -7.7015 XXYY= -118.9422 XXZZ= -80.6383 YYZZ= -66.4340 XXYZ= -4.9177 YYXZ= 3.1781 ZZXY= 2.3561 N-N= 2.324495557489D+02 E-N=-1.003078665200D+03 KE= 2.313031483229D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.562 5.353 62.697 0.949 -3.401 44.289 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 -0.054519990 0.000419516 -0.021233201 2 1 0.001174792 -0.001237636 0.000536325 3 6 0.033738007 0.009870413 0.003285349 4 1 -0.024898711 0.012133769 -0.004787896 5 1 -0.036914172 0.016530961 -0.000370241 6 6 0.025323372 0.027933234 0.024365786 7 1 -0.018997725 0.005920927 0.000363581 8 1 0.001120195 -0.000664337 0.000572474 9 6 0.049606342 -0.067321594 -0.009238415 10 1 -0.001271937 0.001334196 -0.000595752 11 6 -0.049101699 -0.007911083 0.002060774 12 1 0.004039111 -0.001823821 0.001180938 13 1 0.032251175 -0.010047737 0.004169093 14 6 0.007984351 0.025065125 0.000347026 15 1 0.023045897 -0.007591590 -0.002524496 16 1 0.007420995 -0.002610342 0.001868655 ------------------------------------------------------------------- Cartesian Forces: Max 0.067321594 RMS 0.021215502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033982144 RMS 0.005593835 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 --- -0.02928 0.00336 0.00602 0.00709 0.00889 Eigenvalues --- 0.01140 0.01207 0.01312 0.01397 0.01451 Eigenvalues --- 0.01551 0.01695 0.01774 0.01853 0.02056 Eigenvalues --- 0.02395 0.02871 0.02909 0.03651 0.04251 Eigenvalues --- 0.04481 0.05928 0.06117 0.06802 0.07250 Eigenvalues --- 0.08040 0.09728 0.10770 0.24400 0.26090 Eigenvalues --- 0.28189 0.28960 0.30401 0.31126 0.32526 Eigenvalues --- 0.33573 0.34946 0.38641 0.39014 0.39349 Eigenvalues --- 0.40449 0.44904 Eigenvectors required to have negative eigenvalues: R10 R18 R11 D6 R20 1 0.31919 -0.30927 0.22651 0.18839 -0.18768 D79 D24 D1 D16 D55 1 0.15187 -0.14174 0.13369 0.13357 0.13182 RFO step: Lambda0=7.339228882D-03 Lambda=-4.38105397D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.01894723 RMS(Int)= 0.00046994 Iteration 2 RMS(Cart)= 0.00030645 RMS(Int)= 0.00031413 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00031413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00047 0.00000 -0.00050 -0.00050 2.03218 R2 2.62398 -0.00131 0.00000 -0.01334 -0.01311 2.61087 R3 2.62398 -0.02958 0.00000 -0.01136 -0.01091 2.61307 R4 4.88915 0.00150 0.00000 0.01971 0.01983 4.90898 R5 4.82511 0.00552 0.00000 0.03529 0.03496 4.86007 R6 4.45190 0.01039 0.00000 0.09664 0.09658 4.54848 R7 2.02621 -0.00312 0.00000 -0.00252 -0.00261 2.02360 R8 2.02953 -0.00943 0.00000 -0.00777 -0.00803 2.02151 R9 4.52547 0.01307 0.00000 0.09211 0.09191 4.61738 R10 3.82329 -0.00246 0.00000 0.05557 0.05572 3.87901 R11 4.66632 -0.00374 0.00000 0.03530 0.03537 4.70170 R12 4.06116 0.00960 0.00000 0.07189 0.07190 4.13306 R13 4.10368 0.00951 0.00000 0.08756 0.08765 4.19133 R14 4.09531 0.02149 0.00000 0.11575 0.11549 4.21080 R15 4.00866 0.00596 0.00000 0.06615 0.06624 4.07489 R16 2.02953 -0.00236 0.00000 -0.00487 -0.00421 2.02532 R17 2.02621 0.00011 0.00000 0.00063 0.00063 2.02684 R18 4.28534 0.00096 0.00000 -0.08293 -0.08297 4.20237 R19 4.31202 0.00335 0.00000 0.00614 0.00611 4.31813 R20 4.76084 0.00832 0.00000 -0.01681 -0.01655 4.74429 R21 4.33571 0.00570 0.00000 0.02370 0.02354 4.35925 R22 2.03267 0.00059 0.00000 0.00034 0.00034 2.03301 R23 2.62398 0.00302 0.00000 -0.01243 -0.01259 2.61138 R24 2.62398 -0.03398 0.00000 -0.01133 -0.01153 2.61245 R25 2.02621 0.00389 0.00000 0.00207 0.00200 2.02821 R26 2.02953 -0.00777 0.00000 -0.00677 -0.00689 2.02265 R27 2.02953 -0.00589 0.00000 -0.00742 -0.00713 2.02240 R28 2.02621 -0.00452 0.00000 -0.00190 -0.00202 2.02420 A1 2.05682 0.00243 0.00000 0.01166 0.01158 2.06841 A2 2.05682 0.00229 0.00000 0.00884 0.00838 2.06521 A3 1.53059 0.00116 0.00000 0.00427 0.00412 1.53471 A4 2.04152 -0.00061 0.00000 -0.01580 -0.01581 2.02570 A5 1.61063 0.00116 0.00000 -0.01177 -0.01156 1.59907 A6 2.16954 -0.00473 0.00000 -0.02050 -0.02056 2.14898 A7 1.61321 -0.00281 0.00000 0.01593 0.01588 1.62909 A8 1.88596 -0.00425 0.00000 0.00705 0.00699 1.89295 A9 2.20772 -0.00634 0.00000 -0.05413 -0.05439 2.15332 A10 1.12228 -0.00591 0.00000 -0.01117 -0.01133 1.11096 A11 1.09379 -0.00715 0.00000 -0.01990 -0.01992 1.07387 A12 2.11917 0.00021 0.00000 0.00643 0.00660 2.12577 A13 2.11396 -0.00233 0.00000 -0.00266 -0.00255 2.11141 A14 1.52166 -0.00402 0.00000 -0.01453 -0.01454 1.50712 A15 1.85723 -0.00517 0.00000 -0.02618 -0.02602 1.83121 A16 2.29685 -0.00367 0.00000 -0.02833 -0.02821 2.26864 A17 2.05005 0.00212 0.00000 -0.00378 -0.00407 2.04598 A18 2.06652 0.00583 0.00000 0.00439 0.00456 2.07109 A19 1.23016 0.00505 0.00000 0.01582 0.01597 1.24612 A20 1.20043 0.00771 0.00000 0.02622 0.02611 1.22654 A21 1.20766 0.00509 0.00000 0.01096 0.01097 1.21864 A22 1.91502 0.00305 0.00000 -0.00010 -0.00002 1.91500 A23 0.91601 0.00025 0.00000 -0.01567 -0.01556 0.90045 A24 0.98036 -0.00296 0.00000 -0.02246 -0.02215 0.95821 A25 0.80571 -0.00145 0.00000 -0.01273 -0.01265 0.79306 A26 2.11396 0.00793 0.00000 0.01113 0.00939 2.12336 A27 2.11917 -0.00519 0.00000 -0.00535 -0.00574 2.11344 A28 1.92038 0.00617 0.00000 0.04903 0.04928 1.96966 A29 2.05005 -0.00274 0.00000 -0.00578 -0.00649 2.04356 A30 1.82509 0.00076 0.00000 0.05447 0.05423 1.87932 A31 1.09844 0.00251 0.00000 0.05607 0.05567 1.15410 A32 1.87744 -0.00314 0.00000 -0.02947 -0.03006 1.84738 A33 1.57925 -0.00267 0.00000 -0.02393 -0.02419 1.55506 A34 1.66949 -0.00155 0.00000 -0.03439 -0.03446 1.63503 A35 0.77814 -0.00327 0.00000 0.00178 0.00143 0.77957 A36 1.98217 -0.00298 0.00000 -0.00591 -0.00585 1.97632 A37 1.73471 0.00320 0.00000 -0.00685 -0.00699 1.72772 A38 1.51728 0.00082 0.00000 0.00629 0.00612 1.52340 A39 1.98559 0.00068 0.00000 -0.01608 -0.01591 1.96969 A40 2.05682 0.00127 0.00000 0.00417 0.00417 2.06100 A41 2.05682 0.00093 0.00000 0.00184 0.00193 2.05876 A42 2.16954 -0.00219 0.00000 -0.00601 -0.00634 2.16319 A43 0.88276 -0.00414 0.00000 -0.02152 -0.02126 0.86150 A44 2.03197 0.00437 0.00000 0.01289 0.01287 2.04484 A45 1.48753 -0.00185 0.00000 -0.00814 -0.00803 1.47950 A46 1.18179 0.00796 0.00000 0.01949 0.01930 1.20109 A47 1.50863 -0.00041 0.00000 -0.00335 -0.00338 1.50525 A48 1.94758 0.00477 0.00000 0.00306 0.00304 1.95062 A49 2.11917 -0.00116 0.00000 -0.00028 -0.00037 2.11880 A50 2.11396 0.00315 0.00000 0.00988 0.00954 2.12351 A51 2.05005 -0.00199 0.00000 -0.00960 -0.00961 2.04044 A52 1.52790 -0.00595 0.00000 -0.01312 -0.01306 1.51484 A53 0.91328 -0.00606 0.00000 -0.00707 -0.00723 0.90605 A54 1.41344 0.00366 0.00000 0.00528 0.00546 1.41889 A55 2.15112 -0.00220 0.00000 0.02830 0.02824 2.17936 A56 1.77641 -0.00340 0.00000 -0.00262 -0.00309 1.77332 A57 1.61110 -0.00252 0.00000 -0.01434 -0.01377 1.59733 A58 1.81166 0.00068 0.00000 0.04497 0.04465 1.85631 A59 1.28747 0.00427 0.00000 0.03921 0.03905 1.32652 A60 2.11396 0.00301 0.00000 -0.00117 -0.00184 2.11213 A61 2.11917 -0.00326 0.00000 -0.00721 -0.00803 2.11115 A62 2.05005 0.00025 0.00000 0.00837 0.00704 2.05708 D1 0.00000 -0.00526 0.00000 -0.00622 -0.00604 -0.00604 D2 3.14159 0.00333 0.00000 0.00220 0.00240 -3.13920 D3 2.12709 -0.00087 0.00000 -0.00882 -0.00844 2.11865 D4 1.60227 -0.00008 0.00000 0.00550 0.00558 1.60785 D5 1.58963 0.00010 0.00000 0.00515 0.00521 1.59483 D6 3.14159 -0.00270 0.00000 0.03169 0.03173 -3.10986 D7 0.00000 0.00588 0.00000 0.04010 0.04016 0.04016 D8 -1.01451 0.00168 0.00000 0.02909 0.02933 -0.98517 D9 -1.53933 0.00247 0.00000 0.04341 0.04335 -1.49597 D10 -1.55196 0.00265 0.00000 0.04306 0.04298 -1.50899 D11 -2.13627 -0.00362 0.00000 -0.00223 -0.00221 -2.13848 D12 1.00533 0.00496 0.00000 0.00619 0.00623 1.01155 D13 -0.00918 0.00076 0.00000 -0.00483 -0.00461 -0.01379 D14 -0.53400 0.00155 0.00000 0.00949 0.00942 -0.52458 D15 -0.54664 0.00173 0.00000 0.00914 0.00904 -0.53760 D16 -1.79221 -0.00515 0.00000 -0.00150 -0.00155 -1.79376 D17 1.34938 0.00343 0.00000 0.00692 0.00689 1.35627 D18 0.33488 -0.00077 0.00000 -0.00410 -0.00394 0.33093 D19 -0.18994 0.00002 0.00000 0.01022 0.01008 -0.17987 D20 -0.20258 0.00020 0.00000 0.00987 0.00970 -0.19288 D21 -3.14159 -0.00459 0.00000 -0.04993 -0.05011 3.09148 D22 0.00000 0.00245 0.00000 0.03275 0.03301 0.03301 D23 -1.92368 0.00284 0.00000 0.04303 0.04376 -1.87992 D24 0.00000 -0.00714 0.00000 -0.08784 -0.08781 -0.08781 D25 3.14159 -0.00011 0.00000 -0.00516 -0.00469 3.13690 D26 1.21792 0.00028 0.00000 0.00512 0.00606 1.22397 D27 -1.22996 -0.00584 0.00000 -0.07951 -0.07990 -1.30986 D28 1.91163 0.00119 0.00000 0.00318 0.00322 1.91485 D29 -0.01204 0.00158 0.00000 0.01345 0.01397 0.00193 D30 -3.11544 -0.00099 0.00000 -0.01311 -0.01318 -3.12862 D31 1.01248 -0.00221 0.00000 -0.00457 -0.00488 1.00760 D32 1.04649 -0.00161 0.00000 0.00394 0.00383 1.05032 D33 1.53125 -0.00222 0.00000 0.00091 0.00074 1.53199 D34 2.40485 0.00249 0.00000 0.01170 0.01128 2.41613 D35 -2.13259 -0.00195 0.00000 -0.00910 -0.00898 -2.14157 D36 2.02458 0.00003 0.00000 -0.01012 -0.00959 2.01500 D37 -1.72973 0.00335 0.00000 0.02960 0.02884 -1.70089 D38 0.01601 -0.00109 0.00000 0.00879 0.00859 0.02460 D39 -2.11000 0.00089 0.00000 0.00777 0.00798 -2.10202 D40 -2.60692 0.00038 0.00000 0.02010 0.01951 -2.58741 D41 -0.86118 -0.00406 0.00000 -0.00071 -0.00074 -0.86192 D42 -2.98719 -0.00207 0.00000 -0.00173 -0.00135 -2.98854 D43 2.21736 0.00050 0.00000 0.00378 0.00360 2.22096 D44 0.01710 -0.00117 0.00000 0.00916 0.00883 0.02592 D45 -1.89245 0.00008 0.00000 0.00370 0.00373 -1.88871 D46 2.19047 -0.00160 0.00000 0.00907 0.00896 2.19944 D47 -1.42793 -0.00029 0.00000 -0.00380 -0.00376 -1.43168 D48 2.65499 -0.00197 0.00000 0.00158 0.00147 2.65647 D49 -2.43231 0.00023 0.00000 -0.00294 -0.00297 -2.43528 D50 1.65060 -0.00144 0.00000 0.00244 0.00226 1.65287 D51 -1.01537 0.00497 0.00000 0.00846 0.00838 -1.00699 D52 -3.02213 -0.00149 0.00000 -0.01775 -0.01740 -3.03953 D53 1.87897 0.00484 0.00000 0.02767 0.02867 1.90764 D54 1.76676 -0.00741 0.00000 -0.01741 -0.01743 1.74933 D55 0.00000 -0.00738 0.00000 -0.01571 -0.01579 -0.01579 D56 3.14159 0.00586 0.00000 0.01706 0.01714 -3.12446 D57 -1.37483 -0.00308 0.00000 0.00632 0.00638 -1.36845 D58 -3.14159 -0.00305 0.00000 0.00802 0.00802 -3.13357 D59 0.00000 0.01020 0.00000 0.04079 0.04095 0.04095 D60 -0.00940 0.00067 0.00000 -0.00491 -0.00466 -0.01406 D61 0.43592 -0.00343 0.00000 -0.00474 -0.00470 0.43122 D62 0.88537 -0.00432 0.00000 -0.00785 -0.00803 0.87734 D63 -0.99350 -0.00420 0.00000 -0.05188 -0.05189 -1.04539 D64 2.14809 -0.00036 0.00000 0.03057 0.03058 2.17867 D65 -0.41938 0.00348 0.00000 0.00561 0.00572 -0.41366 D66 0.02594 -0.00062 0.00000 0.00578 0.00568 0.03161 D67 0.47539 -0.00151 0.00000 0.00267 0.00235 0.47773 D68 -1.40348 -0.00139 0.00000 -0.04136 -0.04152 -1.44499 D69 1.73811 0.00246 0.00000 0.04109 0.04095 1.77906 D70 -2.15750 0.00154 0.00000 0.00656 0.00676 -2.15074 D71 -1.71218 -0.00256 0.00000 0.00673 0.00672 -1.70546 D72 -1.26273 -0.00344 0.00000 0.00362 0.00339 -1.25934 D73 3.14159 -0.00333 0.00000 -0.04041 -0.04047 3.10112 D74 0.00000 0.00052 0.00000 0.04204 0.04199 0.04199 D75 0.98410 -0.00279 0.00000 -0.01717 -0.01702 0.96707 D76 1.42942 -0.00689 0.00000 -0.01700 -0.01707 1.41235 D77 1.87887 -0.00778 0.00000 -0.02011 -0.02040 1.85847 D78 0.00000 -0.00766 0.00000 -0.06414 -0.06426 -0.06426 D79 3.14159 -0.00382 0.00000 0.01831 0.01821 -3.12338 D80 0.94217 -0.00213 0.00000 -0.01121 -0.01114 0.93103 D81 0.49174 0.00082 0.00000 0.00431 0.00413 0.49587 D82 -0.94835 -0.01059 0.00000 -0.03402 -0.03426 -0.98262 D83 2.19324 0.00214 0.00000 -0.00250 -0.00274 2.19050 Item Value Threshold Converged? Maximum Force 0.033982 0.000450 NO RMS Force 0.005594 0.000300 NO Maximum Displacement 0.099569 0.001800 NO RMS Displacement 0.018988 0.001200 NO Predicted change in Energy=-1.421683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110163 1.082052 0.009045 2 1 0 -2.463745 0.734071 0.963158 3 6 0 -1.485234 2.312646 -0.053847 4 1 0 -1.351791 2.922829 0.815967 5 1 0 -1.120314 2.697977 -0.982658 6 6 0 -2.264713 0.255992 -1.089048 7 1 0 -1.973216 0.566988 -2.072394 8 1 0 -2.751923 -0.695559 -1.002115 9 6 0 0.444723 1.112171 -0.950725 10 1 0 0.805879 1.521543 -1.877751 11 6 0 0.512587 1.903436 0.180159 12 1 0 0.925802 2.893397 0.145969 13 1 0 0.183969 1.548408 1.134932 14 6 0 -0.084424 -0.164875 -0.968654 15 1 0 -0.423965 -0.633793 -0.068556 16 1 0 -0.098028 -0.743105 -1.870234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075381 0.000000 3 C 1.381612 2.117471 0.000000 4 H 2.148188 2.459425 1.070845 0.000000 5 H 2.138805 3.073749 1.069737 1.827346 0.000000 6 C 1.382776 2.116535 2.430854 3.402136 2.698936 7 H 2.148588 3.079466 2.712927 3.778728 2.540881 8 H 2.143409 2.447281 3.398972 4.284685 3.765450 9 C 2.729378 3.502155 2.443412 3.102764 2.228259 10 H 3.500921 4.402422 3.033425 3.724951 2.428045 11 C 2.753683 3.292272 2.052682 2.217954 2.156341 12 H 3.537909 4.101161 2.488030 2.374277 2.344905 13 H 2.597720 2.775435 2.187120 2.085505 2.739863 14 C 2.571836 3.193927 2.989524 3.784839 3.044534 15 H 2.406950 2.663867 3.131774 3.780582 3.524368 16 H 3.303267 3.975774 3.815916 4.714517 3.697824 6 7 8 9 10 6 C 0.000000 7 H 1.071755 0.000000 8 H 1.072558 1.829183 0.000000 9 C 2.844859 2.720623 3.672747 0.000000 10 H 3.413533 2.944899 4.282550 1.075824 0.000000 11 C 3.469633 3.610997 4.337001 1.381884 2.113494 12 H 4.319787 4.328696 5.265393 2.146378 2.447816 13 H 3.551404 3.987928 4.268703 2.146686 3.076321 14 C 2.223800 2.306816 2.719981 1.382449 2.112606 15 H 2.285055 2.803109 2.508931 2.140381 3.071022 16 H 2.510572 2.296420 2.792678 2.140590 2.438388 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.070339 1.826844 0.000000 14 C 2.440104 3.408221 2.726252 0.000000 15 H 2.715975 3.782719 2.565145 1.070210 0.000000 16 H 3.403108 4.282225 3.789668 1.071159 1.834184 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 1.005285 -0.887797 0.279312 2 1 0 1.302300 -1.286566 1.232836 3 6 0 -0.115272 -1.412954 -0.335028 4 1 0 -0.684672 -2.203134 0.110065 5 1 0 -0.444747 -1.047292 -1.284804 6 6 0 1.739308 0.156377 -0.252648 7 1 0 1.518668 0.564148 -1.218929 8 1 0 2.602185 0.541715 0.254637 9 6 0 -1.017800 0.856987 -0.279583 10 1 0 -1.356063 1.202807 -1.240512 11 6 0 -1.666812 -0.222532 0.288769 12 1 0 -2.494739 -0.698464 -0.201093 13 1 0 -1.387832 -0.603948 1.249143 14 6 0 0.058221 1.503226 0.299830 15 1 0 0.411859 1.223789 1.270502 16 1 0 0.515467 2.347101 -0.175757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9259499 3.8006955 2.4723876 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 232.6958929429 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) = -231.564445686 A.U. after 13 cycles Convg = 0.3348D-08 -V/T = 2.0009 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 -0.046953432 0.007064594 -0.015342556 2 1 0.001514171 -0.001088547 0.000479209 3 6 0.029344066 0.006025243 0.005838004 4 1 -0.021158084 0.010702819 -0.003090425 5 1 -0.031378520 0.015450218 -0.002479943 6 6 0.023402894 0.016969667 0.016557705 7 1 -0.017140370 0.005966677 -0.000380929 8 1 0.001114542 -0.000738837 -0.000124233 9 6 0.046881534 -0.050445255 -0.005738685 10 1 -0.001345463 0.001407403 -0.000325662 11 6 -0.040707013 -0.003045645 -0.000457924 12 1 0.003559239 -0.002141368 0.000766346 13 1 0.027224575 -0.010072662 0.004836411 14 6 -0.001013372 0.016257346 -0.001693753 15 1 0.020363486 -0.008588023 -0.000443232 16 1 0.006291747 -0.003723629 0.001599667 ------------------------------------------------------------------- Cartesian Forces: Max 0.050445255 RMS 0.017565456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020758914 RMS 0.004142792 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 --- -0.02970 0.00337 0.00609 0.00708 0.00885 Eigenvalues --- 0.01140 0.01206 0.01311 0.01398 0.01453 Eigenvalues --- 0.01552 0.01711 0.01764 0.01843 0.02057 Eigenvalues --- 0.02385 0.02856 0.02903 0.03640 0.04248 Eigenvalues --- 0.04480 0.05923 0.06115 0.06796 0.07246 Eigenvalues --- 0.08034 0.09684 0.10763 0.24401 0.26082 Eigenvalues --- 0.28160 0.28956 0.30392 0.31111 0.32523 Eigenvalues --- 0.33550 0.34942 0.38628 0.39013 0.39342 Eigenvalues --- 0.40446 0.44917 Eigenvectors required to have negative eigenvalues: R10 R18 R11 R20 D6 1 0.31933 -0.31275 0.22703 -0.18841 0.18666 D79 D24 D1 R13 D16 1 0.15019 -0.14083 0.13351 0.13311 0.13163 RFO step: Lambda0=3.283761608D-03 Lambda=-3.57812761D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.01894320 RMS(Int)= 0.00047776 Iteration 2 RMS(Cart)= 0.00030207 RMS(Int)= 0.00032147 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00032147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03218 0.00028 0.00000 -0.00055 -0.00055 2.03163 R2 2.61087 -0.00005 0.00000 -0.00866 -0.00855 2.60232 R3 2.61307 -0.01809 0.00000 -0.00436 -0.00400 2.60907 R4 4.90898 0.00183 0.00000 0.02363 0.02372 4.93270 R5 4.86007 0.00522 0.00000 0.03704 0.03673 4.89680 R6 4.54848 0.00965 0.00000 0.10347 0.10350 4.65197 R7 2.02360 -0.00191 0.00000 -0.00114 -0.00119 2.02242 R8 2.02151 -0.00581 0.00000 -0.00454 -0.00470 2.01681 R9 4.61738 0.01082 0.00000 0.08663 0.08647 4.70385 R10 3.87901 -0.00188 0.00000 0.03346 0.03362 3.91263 R11 4.70170 -0.00274 0.00000 0.02098 0.02096 4.72266 R12 4.13306 0.00792 0.00000 0.06985 0.06986 4.20291 R13 4.19133 0.00837 0.00000 0.08584 0.08583 4.27716 R14 4.21080 0.01801 0.00000 0.12858 0.12829 4.33909 R15 4.07489 0.00552 0.00000 0.06597 0.06605 4.14094 R16 2.02532 -0.00157 0.00000 -0.00258 -0.00192 2.02340 R17 2.02684 0.00014 0.00000 0.00052 0.00052 2.02736 R18 4.20237 0.00014 0.00000 -0.07751 -0.07765 4.12473 R19 4.31813 0.00327 0.00000 0.01492 0.01481 4.33294 R20 4.74429 0.00601 0.00000 -0.01274 -0.01255 4.73174 R21 4.35925 0.00493 0.00000 0.03008 0.03003 4.38928 R22 2.03301 0.00036 0.00000 0.00001 0.00001 2.03302 R23 2.61138 0.00227 0.00000 -0.00892 -0.00895 2.60243 R24 2.61245 -0.02076 0.00000 -0.00411 -0.00424 2.60821 R25 2.02821 0.00249 0.00000 0.00137 0.00140 2.02962 R26 2.02265 -0.00477 0.00000 -0.00388 -0.00387 2.01878 R27 2.02240 -0.00372 0.00000 -0.00435 -0.00402 2.01838 R28 2.02420 -0.00263 0.00000 -0.00041 -0.00049 2.02371 A1 2.06841 0.00158 0.00000 0.00903 0.00891 2.07732 A2 2.06521 0.00169 0.00000 0.00682 0.00629 2.07149 A3 1.53471 0.00058 0.00000 0.00148 0.00137 1.53608 A4 2.02570 -0.00077 0.00000 -0.01636 -0.01632 2.00938 A5 1.59907 0.00053 0.00000 -0.01212 -0.01186 1.58721 A6 2.14898 -0.00335 0.00000 -0.01712 -0.01716 2.13182 A7 1.62909 -0.00132 0.00000 0.01510 0.01505 1.64414 A8 1.89295 -0.00245 0.00000 0.00540 0.00527 1.89822 A9 2.15332 -0.00524 0.00000 -0.05232 -0.05257 2.10076 A10 1.11096 -0.00387 0.00000 -0.01047 -0.01065 1.10030 A11 1.07387 -0.00481 0.00000 -0.01969 -0.01976 1.05411 A12 2.12577 0.00013 0.00000 0.00381 0.00388 2.12965 A13 2.11141 -0.00159 0.00000 -0.00310 -0.00311 2.10830 A14 1.50712 -0.00294 0.00000 -0.01327 -0.01323 1.49389 A15 1.83121 -0.00389 0.00000 -0.02235 -0.02229 1.80891 A16 2.26864 -0.00291 0.00000 -0.02357 -0.02350 2.24514 A17 2.04598 0.00140 0.00000 -0.00095 -0.00148 2.04449 A18 2.07109 0.00484 0.00000 0.01581 0.01591 2.08700 A19 1.24612 0.00441 0.00000 0.02474 0.02496 1.27108 A20 1.22654 0.00630 0.00000 0.03414 0.03406 1.26060 A21 1.21864 0.00419 0.00000 0.01844 0.01862 1.23726 A22 1.91500 0.00288 0.00000 0.01127 0.01134 1.92634 A23 0.90045 -0.00004 0.00000 -0.01285 -0.01284 0.88761 A24 0.95821 -0.00218 0.00000 -0.01983 -0.01966 0.93855 A25 0.79306 -0.00102 0.00000 -0.00953 -0.00952 0.78354 A26 2.12336 0.00481 0.00000 0.00355 0.00165 2.12500 A27 2.11344 -0.00328 0.00000 -0.00339 -0.00377 2.10967 A28 1.96966 0.00507 0.00000 0.04727 0.04748 2.01715 A29 2.04356 -0.00198 0.00000 -0.00596 -0.00669 2.03687 A30 1.87932 0.00143 0.00000 0.05467 0.05455 1.93387 A31 1.15410 0.00271 0.00000 0.05721 0.05691 1.21101 A32 1.84738 -0.00273 0.00000 -0.02831 -0.02887 1.81851 A33 1.55506 -0.00216 0.00000 -0.02200 -0.02221 1.53285 A34 1.63503 -0.00182 0.00000 -0.03316 -0.03319 1.60184 A35 0.77957 -0.00221 0.00000 0.00048 0.00013 0.77970 A36 1.97632 -0.00214 0.00000 -0.00700 -0.00698 1.96933 A37 1.72772 0.00203 0.00000 -0.00586 -0.00600 1.72172 A38 1.52340 0.00043 0.00000 0.00348 0.00337 1.52677 A39 1.96969 0.00023 0.00000 -0.01514 -0.01505 1.95464 A40 2.06100 0.00085 0.00000 0.00303 0.00296 2.06396 A41 2.05876 0.00086 0.00000 0.00304 0.00315 2.06190 A42 2.16319 -0.00179 0.00000 -0.00669 -0.00715 2.15604 A43 0.86150 -0.00293 0.00000 -0.01859 -0.01843 0.84307 A44 2.04484 0.00378 0.00000 0.01922 0.01919 2.06403 A45 1.47950 -0.00118 0.00000 -0.00456 -0.00444 1.47506 A46 1.20109 0.00622 0.00000 0.02707 0.02694 1.22803 A47 1.50525 -0.00025 0.00000 -0.00192 -0.00187 1.50338 A48 1.95062 0.00408 0.00000 0.01371 0.01367 1.96429 A49 2.11880 -0.00092 0.00000 -0.00114 -0.00140 2.11740 A50 2.12351 0.00219 0.00000 0.00750 0.00671 2.13022 A51 2.04044 -0.00157 0.00000 -0.00781 -0.00797 2.03247 A52 1.51484 -0.00477 0.00000 -0.02060 -0.02058 1.49425 A53 0.90605 -0.00409 0.00000 -0.00781 -0.00800 0.89805 A54 1.41889 0.00225 0.00000 0.00385 0.00400 1.42290 A55 2.17936 -0.00084 0.00000 0.02804 0.02798 2.20734 A56 1.77332 -0.00240 0.00000 -0.00351 -0.00394 1.76938 A57 1.59733 -0.00192 0.00000 -0.01342 -0.01279 1.58455 A58 1.85631 0.00126 0.00000 0.04568 0.04536 1.90167 A59 1.32652 0.00359 0.00000 0.03929 0.03912 1.36563 A60 2.11213 0.00177 0.00000 -0.00328 -0.00408 2.10805 A61 2.11115 -0.00209 0.00000 -0.00628 -0.00705 2.10410 A62 2.05708 0.00005 0.00000 0.00380 0.00238 2.05946 D1 -0.00604 -0.00456 0.00000 -0.02041 -0.02030 -0.02634 D2 -3.13920 0.00307 0.00000 0.01373 0.01387 -3.12533 D3 2.11865 -0.00066 0.00000 -0.00915 -0.00888 2.10977 D4 1.60785 0.00002 0.00000 0.00364 0.00372 1.61157 D5 1.59483 0.00009 0.00000 0.00367 0.00372 1.59856 D6 -3.10986 -0.00196 0.00000 0.01972 0.01972 -3.09015 D7 0.04016 0.00568 0.00000 0.05386 0.05389 0.09405 D8 -0.98517 0.00195 0.00000 0.03098 0.03114 -0.95404 D9 -1.49597 0.00263 0.00000 0.04376 0.04374 -1.45223 D10 -1.50899 0.00270 0.00000 0.04379 0.04374 -1.46525 D11 -2.13848 -0.00339 0.00000 -0.01458 -0.01456 -2.15304 D12 1.01155 0.00425 0.00000 0.01956 0.01961 1.03116 D13 -0.01379 0.00051 0.00000 -0.00331 -0.00314 -0.01693 D14 -0.52458 0.00119 0.00000 0.00947 0.00946 -0.51513 D15 -0.53760 0.00127 0.00000 0.00950 0.00946 -0.52814 D16 -1.79376 -0.00440 0.00000 -0.01309 -0.01318 -1.80693 D17 1.35627 0.00324 0.00000 0.02105 0.02099 1.37726 D18 0.33093 -0.00049 0.00000 -0.00182 -0.00176 0.32918 D19 -0.17987 0.00019 0.00000 0.01096 0.01084 -0.16902 D20 -0.19288 0.00026 0.00000 0.01099 0.01084 -0.18204 D21 3.09148 -0.00419 0.00000 -0.05079 -0.05082 3.04066 D22 0.03301 0.00245 0.00000 0.03464 0.03480 0.06782 D23 -1.87992 0.00306 0.00000 0.04404 0.04463 -1.83529 D24 -0.08781 -0.00679 0.00000 -0.09080 -0.09066 -0.17847 D25 3.13690 -0.00015 0.00000 -0.00537 -0.00503 3.13187 D26 1.22397 0.00046 0.00000 0.00403 0.00480 1.22877 D27 -1.30986 -0.00598 0.00000 -0.08349 -0.08355 -1.39341 D28 1.91485 0.00066 0.00000 0.00194 0.00208 1.91693 D29 0.00193 0.00127 0.00000 0.01135 0.01190 0.01383 D30 -3.12862 -0.00040 0.00000 -0.00555 -0.00560 -3.13422 D31 1.00760 -0.00095 0.00000 0.00489 0.00447 1.01207 D32 1.05032 -0.00045 0.00000 0.01089 0.01074 1.06106 D33 1.53199 -0.00099 0.00000 0.00781 0.00755 1.53954 D34 2.41613 0.00180 0.00000 0.01118 0.01069 2.42681 D35 -2.14157 -0.00140 0.00000 -0.00725 -0.00711 -2.14867 D36 2.01500 -0.00022 0.00000 -0.00931 -0.00876 2.00624 D37 -1.70089 0.00252 0.00000 0.02481 0.02397 -1.67692 D38 0.02460 -0.00068 0.00000 0.00638 0.00618 0.03078 D39 -2.10202 0.00051 0.00000 0.00432 0.00453 -2.09749 D40 -2.58741 0.00051 0.00000 0.01705 0.01641 -2.57100 D41 -0.86192 -0.00269 0.00000 -0.00138 -0.00138 -0.86330 D42 -2.98854 -0.00151 0.00000 -0.00344 -0.00303 -2.99157 D43 2.22096 0.00053 0.00000 0.00277 0.00263 2.22359 D44 0.02592 -0.00072 0.00000 0.00642 0.00614 0.03207 D45 -1.88871 0.00031 0.00000 0.00377 0.00366 -1.88505 D46 2.19944 -0.00094 0.00000 0.00742 0.00717 2.20661 D47 -1.43168 -0.00012 0.00000 -0.00159 -0.00155 -1.43323 D48 2.65647 -0.00138 0.00000 0.00207 0.00196 2.65842 D49 -2.43528 0.00013 0.00000 -0.00301 -0.00301 -2.43830 D50 1.65287 -0.00112 0.00000 0.00065 0.00050 1.65336 D51 -1.00699 0.00401 0.00000 0.01380 0.01380 -0.99320 D52 -3.03953 -0.00139 0.00000 -0.01679 -0.01639 -3.05592 D53 1.90764 0.00387 0.00000 0.02677 0.02778 1.93542 D54 1.74933 -0.00563 0.00000 -0.02016 -0.02022 1.72911 D55 -0.01579 -0.00619 0.00000 -0.02724 -0.02729 -0.04308 D56 -3.12446 0.00509 0.00000 0.02716 0.02730 -3.09715 D57 -1.36845 -0.00164 0.00000 0.01151 0.01147 -1.35699 D58 -3.13357 -0.00220 0.00000 0.00444 0.00440 -3.12917 D59 0.04095 0.00908 0.00000 0.05884 0.05899 0.09994 D60 -0.01406 0.00041 0.00000 -0.00331 -0.00312 -0.01718 D61 0.43122 -0.00226 0.00000 -0.00360 -0.00364 0.42758 D62 0.87734 -0.00300 0.00000 -0.00777 -0.00800 0.86934 D63 -1.04539 -0.00369 0.00000 -0.05273 -0.05276 -1.09815 D64 2.17867 0.00033 0.00000 0.03098 0.03094 2.20961 D65 -0.41366 0.00228 0.00000 0.00478 0.00492 -0.40874 D66 0.03161 -0.00040 0.00000 0.00449 0.00440 0.03601 D67 0.47773 -0.00114 0.00000 0.00032 0.00003 0.47777 D68 -1.44499 -0.00183 0.00000 -0.04464 -0.04473 -1.48972 D69 1.77906 0.00219 0.00000 0.03907 0.03898 1.81804 D70 -2.15074 0.00116 0.00000 0.00811 0.00831 -2.14243 D71 -1.70546 -0.00152 0.00000 0.00782 0.00778 -1.69768 D72 -1.25934 -0.00226 0.00000 0.00365 0.00342 -1.25592 D73 3.10112 -0.00295 0.00000 -0.04131 -0.04134 3.05978 D74 0.04199 0.00107 0.00000 0.04240 0.04236 0.08436 D75 0.96707 -0.00283 0.00000 -0.02353 -0.02335 0.94372 D76 1.41235 -0.00550 0.00000 -0.02382 -0.02387 1.38848 D77 1.85847 -0.00624 0.00000 -0.02799 -0.02824 1.83023 D78 -0.06426 -0.00693 0.00000 -0.07295 -0.07300 -0.13726 D79 -3.12338 -0.00291 0.00000 0.01076 0.01071 -3.11268 D80 0.93103 -0.00148 0.00000 -0.01147 -0.01133 0.91969 D81 0.49587 0.00077 0.00000 0.00334 0.00324 0.49910 D82 -0.98262 -0.00877 0.00000 -0.04690 -0.04717 -1.02979 D83 2.19050 0.00203 0.00000 0.00506 0.00481 2.19531 Item Value Threshold Converged? Maximum Force 0.020759 0.000450 NO RMS Force 0.004143 0.000300 NO Maximum Displacement 0.092999 0.001800 NO RMS Displacement 0.018955 0.001200 NO Predicted change in Energy=-1.362078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122483 1.099258 0.016861 2 1 0 -2.469955 0.738914 0.968300 3 6 0 -1.508032 2.329980 -0.047528 4 1 0 -1.386744 2.949570 0.816625 5 1 0 -1.165556 2.721649 -0.979371 6 6 0 -2.227453 0.272147 -1.083636 7 1 0 -1.982256 0.611595 -2.069096 8 1 0 -2.702710 -0.686721 -1.008339 9 6 0 0.450497 1.090674 -0.955414 10 1 0 0.809130 1.499043 -1.883865 11 6 0 0.502238 1.884113 0.169004 12 1 0 0.924850 2.870978 0.136926 13 1 0 0.199807 1.526944 1.129324 14 6 0 -0.094565 -0.177267 -0.969416 15 1 0 -0.395255 -0.653047 -0.061662 16 1 0 -0.086068 -0.763654 -1.865466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075092 0.000000 3 C 1.377089 2.118654 0.000000 4 H 2.145831 2.466445 1.070216 0.000000 5 H 2.130808 3.070199 1.067252 1.823863 0.000000 6 C 1.380660 2.118282 2.413661 3.389155 2.671807 7 H 2.146787 3.078935 2.695268 3.761402 2.511339 8 H 2.139490 2.448206 3.383917 4.276081 3.739073 9 C 2.750567 3.514748 2.489171 3.157700 2.296145 10 H 3.516666 4.411921 3.071128 3.770747 2.492440 11 C 2.743776 3.283944 2.070475 2.263374 2.191293 12 H 3.526989 4.094091 2.499123 2.410733 2.374493 13 H 2.610272 2.788287 2.224086 2.153784 2.781750 14 C 2.591275 3.199470 3.022259 3.825804 3.090442 15 H 2.461718 2.702362 3.183853 3.838396 3.581079 16 H 3.340745 3.996356 3.859721 4.761659 3.754703 6 7 8 9 10 6 C 0.000000 7 H 1.070738 0.000000 8 H 1.072831 1.824797 0.000000 9 C 2.803185 2.718105 3.620034 0.000000 10 H 3.371421 2.934913 4.228136 1.075828 0.000000 11 C 3.408629 3.577863 4.273992 1.377148 2.111097 12 H 4.263884 4.292157 5.208459 2.141892 2.445239 13 H 3.516147 3.978586 4.230190 2.144599 3.074306 14 C 2.182712 2.322709 2.657721 1.380204 2.112557 15 H 2.292894 2.854415 2.494330 2.134163 3.066343 16 H 2.503931 2.351235 2.754523 2.134158 2.433417 11 12 13 14 15 11 C 0.000000 12 H 1.074027 0.000000 13 H 1.068293 1.821255 0.000000 14 C 2.429292 3.399264 2.719503 0.000000 15 H 2.701089 3.768404 2.554389 1.068082 0.000000 16 H 3.390552 4.271075 3.781181 1.070900 1.833450 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 1.037780 -0.868605 0.284856 2 1 0 1.349097 -1.233975 1.246838 3 6 0 -0.052229 -1.445303 -0.328066 4 1 0 -0.584965 -2.262062 0.112910 5 1 0 -0.376779 -1.114788 -1.289551 6 6 0 1.690445 0.222970 -0.252467 7 1 0 1.483643 0.571491 -1.243550 8 1 0 2.532498 0.661688 0.246971 9 6 0 -1.044498 0.837060 -0.281225 10 1 0 -1.391373 1.161395 -1.246569 11 6 0 -1.639201 -0.266882 0.288141 12 1 0 -2.455257 -0.772228 -0.193742 13 1 0 -1.370140 -0.617447 1.260746 14 6 0 0.014931 1.512248 0.290347 15 1 0 0.345522 1.274936 1.277865 16 1 0 0.424384 2.382071 -0.181441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8366850 3.8700574 2.4807862 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 232.7914461029 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) = -231.578077148 A.U. after 13 cycles Convg = 0.2672D-08 -V/T = 2.0009 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 -0.039947508 0.010742451 -0.011329181 2 1 0.001711873 -0.000906263 0.000481829 3 6 0.025094079 0.003082876 0.007208518 4 1 -0.017732462 0.009121694 -0.002036869 5 1 -0.026375874 0.014005829 -0.003452775 6 6 0.022491747 0.008904680 0.010546884 7 1 -0.015121040 0.005416031 -0.000595971 8 1 0.000729447 -0.000599852 -0.000515250 9 6 0.042726738 -0.037212602 -0.002695231 10 1 -0.001417629 0.001275320 -0.000236585 11 6 -0.032617688 -0.000115794 -0.001897421 12 1 0.002938523 -0.002175301 0.000430689 13 1 0.022625837 -0.009456121 0.004684846 14 6 -0.008047572 0.010890603 -0.002856646 15 1 0.017803612 -0.008815286 0.000763445 16 1 0.005137919 -0.004158265 0.001499717 ------------------------------------------------------------------- Cartesian Forces: Max 0.042726738 RMS 0.014687434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014814456 RMS 0.003116601 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 --- -0.03012 0.00340 0.00653 0.00714 0.00883 Eigenvalues --- 0.01138 0.01204 0.01305 0.01396 0.01455 Eigenvalues --- 0.01552 0.01726 0.01755 0.01831 0.02058 Eigenvalues --- 0.02367 0.02829 0.02887 0.03624 0.04238 Eigenvalues --- 0.04474 0.05906 0.06109 0.06784 0.07235 Eigenvalues --- 0.08016 0.09553 0.10737 0.24381 0.26052 Eigenvalues --- 0.28072 0.28936 0.30360 0.31063 0.32507 Eigenvalues --- 0.33479 0.34914 0.38581 0.39009 0.39322 Eigenvalues --- 0.40439 0.44905 Eigenvectors required to have negative eigenvalues: R10 R18 R11 R20 D6 1 0.32115 -0.31536 0.22849 -0.18863 0.18459 D79 R13 D24 D1 D27 1 0.14789 0.14000 -0.13940 0.13292 -0.13280 RFO step: Lambda0=9.860667786D-04 Lambda=-2.92306427D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.01855411 RMS(Int)= 0.00048774 Iteration 2 RMS(Cart)= 0.00029336 RMS(Int)= 0.00033635 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00033635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03163 0.00018 0.00000 -0.00040 -0.00040 2.03123 R2 2.60232 0.00053 0.00000 -0.00304 -0.00310 2.59922 R3 2.60907 -0.01005 0.00000 -0.00039 -0.00013 2.60894 R4 4.93270 0.00196 0.00000 0.02809 0.02815 4.96084 R5 4.89680 0.00450 0.00000 0.03635 0.03607 4.93287 R6 4.65197 0.00865 0.00000 0.10670 0.10680 4.75877 R7 2.02242 -0.00109 0.00000 0.00003 0.00006 2.02247 R8 2.01681 -0.00326 0.00000 -0.00170 -0.00172 2.01509 R9 4.70385 0.00871 0.00000 0.07895 0.07888 4.78273 R10 3.91263 -0.00135 0.00000 0.00896 0.00910 3.92173 R11 4.72266 -0.00195 0.00000 0.00364 0.00347 4.72613 R12 4.20291 0.00643 0.00000 0.06680 0.06685 4.26976 R13 4.27716 0.00719 0.00000 0.08329 0.08317 4.36033 R14 4.33909 0.01481 0.00000 0.14075 0.14045 4.47954 R15 4.14094 0.00502 0.00000 0.06543 0.06549 4.20643 R16 2.02340 -0.00107 0.00000 -0.00096 -0.00037 2.02303 R17 2.02736 0.00018 0.00000 0.00059 0.00059 2.02795 R18 4.12473 -0.00080 0.00000 -0.06885 -0.06899 4.05573 R19 4.33294 0.00292 0.00000 0.02351 0.02335 4.35629 R20 4.73174 0.00393 0.00000 -0.00936 -0.00924 4.72250 R21 4.38928 0.00407 0.00000 0.03390 0.03393 4.42321 R22 2.03302 0.00022 0.00000 -0.00025 -0.00025 2.03277 R23 2.60243 0.00164 0.00000 -0.00358 -0.00348 2.59895 R24 2.60821 -0.01150 0.00000 0.00013 0.00008 2.60828 R25 2.02962 0.00149 0.00000 0.00120 0.00138 2.03100 R26 2.01878 -0.00268 0.00000 -0.00121 -0.00104 2.01774 R27 2.01838 -0.00220 0.00000 -0.00172 -0.00136 2.01702 R28 2.02371 -0.00124 0.00000 0.00111 0.00107 2.02478 A1 2.07732 0.00092 0.00000 0.00522 0.00507 2.08239 A2 2.07149 0.00113 0.00000 0.00454 0.00403 2.07553 A3 1.53608 0.00020 0.00000 -0.00138 -0.00142 1.53466 A4 2.00938 -0.00081 0.00000 -0.01548 -0.01543 1.99395 A5 1.58721 0.00011 0.00000 -0.01110 -0.01081 1.57640 A6 2.13182 -0.00221 0.00000 -0.01245 -0.01250 2.11932 A7 1.64414 -0.00035 0.00000 0.01312 0.01308 1.65722 A8 1.89822 -0.00127 0.00000 0.00260 0.00246 1.90068 A9 2.10076 -0.00425 0.00000 -0.04853 -0.04879 2.05197 A10 1.10030 -0.00244 0.00000 -0.01019 -0.01042 1.08988 A11 1.05411 -0.00317 0.00000 -0.01984 -0.01994 1.03417 A12 2.12965 0.00003 0.00000 0.00015 -0.00006 2.12960 A13 2.10830 -0.00107 0.00000 -0.00384 -0.00419 2.10411 A14 1.49389 -0.00207 0.00000 -0.01164 -0.01157 1.48232 A15 1.80891 -0.00283 0.00000 -0.01818 -0.01826 1.79066 A16 2.24514 -0.00221 0.00000 -0.01799 -0.01800 2.22714 A17 2.04449 0.00081 0.00000 0.00150 0.00042 2.04492 A18 2.08700 0.00395 0.00000 0.02867 0.02872 2.11571 A19 1.27108 0.00378 0.00000 0.03465 0.03497 1.30605 A20 1.26060 0.00508 0.00000 0.04300 0.04299 1.30358 A21 1.23726 0.00344 0.00000 0.02723 0.02760 1.26486 A22 1.92634 0.00261 0.00000 0.02367 0.02370 1.95004 A23 0.88761 -0.00022 0.00000 -0.00937 -0.00946 0.87815 A24 0.93855 -0.00162 0.00000 -0.01712 -0.01713 0.92142 A25 0.78354 -0.00072 0.00000 -0.00622 -0.00631 0.77722 A26 2.12500 0.00249 0.00000 -0.00329 -0.00516 2.11985 A27 2.10967 -0.00195 0.00000 -0.00273 -0.00317 2.10650 A28 2.01715 0.00408 0.00000 0.04361 0.04380 2.06095 A29 2.03687 -0.00137 0.00000 -0.00593 -0.00672 2.03015 A30 1.93387 0.00192 0.00000 0.05168 0.05165 1.98552 A31 1.21101 0.00279 0.00000 0.05494 0.05477 1.26578 A32 1.81851 -0.00219 0.00000 -0.02257 -0.02304 1.79547 A33 1.53285 -0.00162 0.00000 -0.01641 -0.01655 1.51630 A34 1.60184 -0.00175 0.00000 -0.02705 -0.02704 1.57480 A35 0.77970 -0.00139 0.00000 -0.00101 -0.00132 0.77838 A36 1.96933 -0.00150 0.00000 -0.00832 -0.00832 1.96101 A37 1.72172 0.00113 0.00000 -0.00495 -0.00512 1.71660 A38 1.52677 0.00020 0.00000 0.00068 0.00069 1.52746 A39 1.95464 -0.00015 0.00000 -0.01443 -0.01451 1.94012 A40 2.06396 0.00054 0.00000 0.00218 0.00201 2.06597 A41 2.06190 0.00073 0.00000 0.00408 0.00419 2.06610 A42 2.15604 -0.00144 0.00000 -0.00812 -0.00873 2.14731 A43 0.84307 -0.00206 0.00000 -0.01596 -0.01595 0.82712 A44 2.06403 0.00310 0.00000 0.02501 0.02495 2.08898 A45 1.47506 -0.00069 0.00000 -0.00125 -0.00112 1.47394 A46 1.22803 0.00480 0.00000 0.03548 0.03546 1.26349 A47 1.50338 -0.00014 0.00000 -0.00060 -0.00046 1.50292 A48 1.96429 0.00336 0.00000 0.02494 0.02490 1.98919 A49 2.11740 -0.00072 0.00000 -0.00222 -0.00272 2.11468 A50 2.13022 0.00128 0.00000 0.00328 0.00188 2.13210 A51 2.03247 -0.00122 0.00000 -0.00642 -0.00685 2.02562 A52 1.49425 -0.00375 0.00000 -0.02843 -0.02850 1.46575 A53 0.89805 -0.00265 0.00000 -0.00853 -0.00875 0.88931 A54 1.42290 0.00131 0.00000 0.00336 0.00350 1.42640 A55 2.20734 0.00005 0.00000 0.02533 0.02525 2.23259 A56 1.76938 -0.00158 0.00000 -0.00312 -0.00345 1.76593 A57 1.58455 -0.00133 0.00000 -0.01035 -0.00972 1.57483 A58 1.90167 0.00163 0.00000 0.04461 0.04433 1.94600 A59 1.36563 0.00295 0.00000 0.03660 0.03643 1.40207 A60 2.10805 0.00085 0.00000 -0.00511 -0.00600 2.10204 A61 2.10410 -0.00127 0.00000 -0.00492 -0.00557 2.09853 A62 2.05946 -0.00015 0.00000 -0.00150 -0.00288 2.05657 D1 -0.02634 -0.00392 0.00000 -0.03609 -0.03602 -0.06236 D2 -3.12533 0.00278 0.00000 0.02679 0.02686 -3.09847 D3 2.10977 -0.00053 0.00000 -0.00917 -0.00903 2.10074 D4 1.61157 0.00007 0.00000 0.00182 0.00190 1.61347 D5 1.59856 0.00008 0.00000 0.00204 0.00210 1.60066 D6 -3.09015 -0.00142 0.00000 0.00454 0.00454 -3.08561 D7 0.09405 0.00528 0.00000 0.06743 0.06741 0.16146 D8 -0.95404 0.00197 0.00000 0.03146 0.03152 -0.92251 D9 -1.45223 0.00257 0.00000 0.04245 0.04246 -1.40978 D10 -1.46525 0.00258 0.00000 0.04267 0.04266 -1.42259 D11 -2.15304 -0.00308 0.00000 -0.02859 -0.02854 -2.18158 D12 1.03116 0.00362 0.00000 0.03430 0.03433 1.06549 D13 -0.01693 0.00031 0.00000 -0.00167 -0.00156 -0.01848 D14 -0.51513 0.00091 0.00000 0.00932 0.00938 -0.50575 D15 -0.52814 0.00092 0.00000 0.00955 0.00958 -0.51856 D16 -1.80693 -0.00368 0.00000 -0.02647 -0.02659 -1.83352 D17 1.37726 0.00302 0.00000 0.03641 0.03629 1.41355 D18 0.32918 -0.00029 0.00000 0.00045 0.00040 0.32958 D19 -0.16902 0.00032 0.00000 0.01144 0.01133 -0.15769 D20 -0.18204 0.00033 0.00000 0.01166 0.01154 -0.17050 D21 3.04066 -0.00369 0.00000 -0.04892 -0.04882 2.99184 D22 0.06782 0.00243 0.00000 0.03759 0.03764 0.10546 D23 -1.83529 0.00296 0.00000 0.04168 0.04209 -1.79320 D24 -0.17847 -0.00619 0.00000 -0.08938 -0.08918 -0.26764 D25 3.13187 -0.00007 0.00000 -0.00288 -0.00271 3.12916 D26 1.22877 0.00046 0.00000 0.00122 0.00173 1.23050 D27 -1.39341 -0.00568 0.00000 -0.08308 -0.08284 -1.47625 D28 1.91693 0.00044 0.00000 0.00343 0.00362 1.92055 D29 0.01383 0.00097 0.00000 0.00752 0.00807 0.02189 D30 -3.13422 0.00005 0.00000 0.00390 0.00386 -3.13036 D31 1.01207 -0.00004 0.00000 0.01543 0.01490 1.02697 D32 1.06106 0.00032 0.00000 0.01782 0.01764 1.07870 D33 1.53954 -0.00014 0.00000 0.01478 0.01446 1.55400 D34 2.42681 0.00123 0.00000 0.00968 0.00917 2.43599 D35 -2.14867 -0.00090 0.00000 -0.00439 -0.00422 -2.15290 D36 2.00624 -0.00032 0.00000 -0.00794 -0.00745 1.99879 D37 -1.67692 0.00175 0.00000 0.01756 0.01674 -1.66018 D38 0.03078 -0.00038 0.00000 0.00350 0.00334 0.03412 D39 -2.09749 0.00021 0.00000 -0.00006 0.00012 -2.09738 D40 -2.57100 0.00048 0.00000 0.01173 0.01113 -2.55986 D41 -0.86330 -0.00165 0.00000 -0.00233 -0.00226 -0.86556 D42 -2.99157 -0.00107 0.00000 -0.00589 -0.00549 -2.99706 D43 2.22359 0.00043 0.00000 0.00102 0.00094 2.22453 D44 0.03207 -0.00041 0.00000 0.00334 0.00314 0.03520 D45 -1.88505 0.00033 0.00000 0.00233 0.00203 -1.88302 D46 2.20661 -0.00051 0.00000 0.00464 0.00423 2.21083 D47 -1.43323 -0.00005 0.00000 -0.00012 -0.00007 -1.43330 D48 2.65842 -0.00089 0.00000 0.00220 0.00213 2.66055 D49 -2.43830 0.00003 0.00000 -0.00363 -0.00359 -2.44189 D50 1.65336 -0.00081 0.00000 -0.00132 -0.00140 1.65197 D51 -0.99320 0.00316 0.00000 0.01961 0.01979 -0.97340 D52 -3.05592 -0.00115 0.00000 -0.01390 -0.01350 -3.06943 D53 1.93542 0.00298 0.00000 0.02414 0.02504 1.96047 D54 1.72911 -0.00415 0.00000 -0.02335 -0.02343 1.70568 D55 -0.04308 -0.00500 0.00000 -0.03844 -0.03841 -0.08149 D56 -3.09715 0.00431 0.00000 0.03746 0.03759 -3.05956 D57 -1.35699 -0.00059 0.00000 0.01659 0.01645 -1.34054 D58 -3.12917 -0.00144 0.00000 0.00151 0.00146 -3.12771 D59 0.09994 0.00787 0.00000 0.07741 0.07746 0.17740 D60 -0.01718 0.00024 0.00000 -0.00162 -0.00149 -0.01867 D61 0.42758 -0.00140 0.00000 -0.00294 -0.00305 0.42453 D62 0.86934 -0.00202 0.00000 -0.00775 -0.00802 0.86131 D63 -1.09815 -0.00332 0.00000 -0.05290 -0.05296 -1.15112 D64 2.20961 0.00078 0.00000 0.02937 0.02927 2.23888 D65 -0.40874 0.00143 0.00000 0.00432 0.00449 -0.40425 D66 0.03601 -0.00020 0.00000 0.00300 0.00293 0.03894 D67 0.47777 -0.00082 0.00000 -0.00181 -0.00204 0.47573 D68 -1.48972 -0.00213 0.00000 -0.04696 -0.04698 -1.53670 D69 1.81804 0.00198 0.00000 0.03530 0.03526 1.85330 D70 -2.14243 0.00092 0.00000 0.01023 0.01043 -2.13200 D71 -1.69768 -0.00072 0.00000 0.00891 0.00887 -1.68881 D72 -1.25592 -0.00134 0.00000 0.00410 0.00390 -1.25202 D73 3.05978 -0.00264 0.00000 -0.04105 -0.04104 3.01874 D74 0.08436 0.00146 0.00000 0.04122 0.04120 0.12555 D75 0.94372 -0.00264 0.00000 -0.02972 -0.02951 0.91421 D76 1.38848 -0.00428 0.00000 -0.03105 -0.03107 1.35741 D77 1.83023 -0.00489 0.00000 -0.03585 -0.03604 1.79419 D78 -0.13726 -0.00620 0.00000 -0.08101 -0.08098 -0.21824 D79 -3.11268 -0.00210 0.00000 0.00126 0.00125 -3.11142 D80 0.91969 -0.00104 0.00000 -0.01162 -0.01141 0.90829 D81 0.49910 0.00066 0.00000 0.00251 0.00250 0.50160 D82 -1.02979 -0.00711 0.00000 -0.05974 -0.05988 -1.08967 D83 2.19531 0.00176 0.00000 0.01250 0.01231 2.20762 Item Value Threshold Converged? Maximum Force 0.014814 0.000450 NO RMS Force 0.003117 0.000300 NO Maximum Displacement 0.086583 0.001800 NO RMS Displacement 0.018559 0.001200 NO Predicted change in Energy=-1.268096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132225 1.116301 0.022225 2 1 0 -2.473710 0.746156 0.971829 3 6 0 -1.522425 2.347572 -0.040755 4 1 0 -1.425673 2.977487 0.819055 5 1 0 -1.211373 2.751198 -0.977461 6 6 0 -2.192718 0.285766 -1.078948 7 1 0 -1.993078 0.650480 -2.065450 8 1 0 -2.661470 -0.677372 -1.013554 9 6 0 0.459049 1.069377 -0.960267 10 1 0 0.814520 1.478627 -1.889393 11 6 0 0.486866 1.868264 0.158873 12 1 0 0.921412 2.850835 0.130120 13 1 0 0.218475 1.502170 1.125317 14 6 0 -0.102975 -0.191212 -0.971027 15 1 0 -0.363794 -0.674801 -0.055946 16 1 0 -0.075433 -0.786672 -1.861370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074879 0.000000 3 C 1.375446 2.120095 0.000000 4 H 2.144334 2.469931 1.070247 0.000000 5 H 2.126083 3.068129 1.066341 1.823349 0.000000 6 C 1.380590 2.120519 2.403784 3.381736 2.655502 7 H 2.143534 3.076561 2.683472 3.749304 2.491545 8 H 2.137803 2.450190 3.375506 4.271258 3.722791 9 C 2.771676 3.526831 2.530913 3.218548 2.370470 10 H 3.531129 4.419905 3.103842 3.821092 2.560332 11 C 2.728326 3.268798 2.075292 2.307385 2.225948 12 H 3.513538 4.082279 2.500962 2.449384 2.405293 13 H 2.625166 2.800532 2.259460 2.230153 2.833057 14 C 2.610363 3.205267 3.053796 3.872284 3.144259 15 H 2.518234 2.743572 3.236880 3.902874 3.647609 16 H 3.376334 4.016007 3.902808 4.814222 3.819448 6 7 8 9 10 6 C 0.000000 7 H 1.070542 0.000000 8 H 1.073144 1.821105 0.000000 9 C 2.767670 2.722101 3.576536 0.000000 10 H 3.335149 2.932478 4.183053 1.075696 0.000000 11 C 3.349130 3.546934 4.215077 1.375307 2.110585 12 H 4.211796 4.261026 5.156867 2.139233 2.443934 13 H 3.486011 3.974586 4.197529 2.143559 3.073158 14 C 2.146201 2.340662 2.604622 1.380244 2.115078 15 H 2.305251 2.906724 2.489244 2.130029 3.063854 16 H 2.499041 2.405083 2.723661 2.131332 2.434005 11 12 13 14 15 11 C 0.000000 12 H 1.074757 0.000000 13 H 1.067741 1.817535 0.000000 14 C 2.421989 3.393516 2.713951 0.000000 15 H 2.690158 3.757191 2.544331 1.067360 0.000000 16 H 3.383231 4.265113 3.774318 1.071467 1.831727 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 1.076323 -0.837196 0.288738 2 1 0 1.401864 -1.168270 1.258160 3 6 0 0.018478 -1.471971 -0.319436 4 1 0 -0.458595 -2.324732 0.117176 5 1 0 -0.295882 -1.185799 -1.297376 6 6 0 1.640676 0.300643 -0.252424 7 1 0 1.449607 0.591841 -1.264727 8 1 0 2.458454 0.792939 0.238008 9 6 0 -1.079952 0.807857 -0.282636 10 1 0 -1.437512 1.105483 -1.252528 11 6 0 -1.604263 -0.329045 0.286593 12 1 0 -2.404951 -0.868810 -0.185269 13 1 0 -1.348233 -0.639459 1.275614 14 6 0 -0.041806 1.521559 0.281239 15 1 0 0.264609 1.328349 1.285250 16 1 0 0.313902 2.417377 -0.186759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7551314 3.9326785 2.4861990 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 232.7641073659 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) = -231.590736824 A.U. after 12 cycles Convg = 0.8153D-08 -V/T = 2.0009 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 -0.033441669 0.011776151 -0.008724832 2 1 0.001791948 -0.000731682 0.000506025 3 6 0.021376773 0.000742641 0.007370908 4 1 -0.014414458 0.007438021 -0.001548300 5 1 -0.021757074 0.012259537 -0.003391712 6 6 0.020757481 0.003909095 0.006479641 7 1 -0.012678270 0.004352118 -0.000555730 8 1 0.000290406 -0.000403729 -0.000654409 9 6 0.037068154 -0.027219662 -0.000202707 10 1 -0.001479869 0.001020348 -0.000264633 11 6 -0.025469573 0.001414331 -0.002494080 12 1 0.002214388 -0.002160499 0.000186862 13 1 0.018401636 -0.008228233 0.003870296 14 6 -0.011691746 0.008066302 -0.003307649 15 1 0.015076128 -0.008329855 0.001168331 16 1 0.003955745 -0.003904884 0.001561991 ------------------------------------------------------------------- Cartesian Forces: Max 0.037068154 RMS 0.012220779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011882726 RMS 0.002390890 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 --- -0.03028 0.00343 0.00694 0.00770 0.00906 Eigenvalues --- 0.01135 0.01202 0.01293 0.01391 0.01455 Eigenvalues --- 0.01551 0.01701 0.01778 0.01825 0.02055 Eigenvalues --- 0.02360 0.02788 0.02870 0.03611 0.04222 Eigenvalues --- 0.04465 0.05876 0.06101 0.06771 0.07217 Eigenvalues --- 0.07985 0.09355 0.10689 0.24336 0.25986 Eigenvalues --- 0.27938 0.28893 0.30297 0.30985 0.32469 Eigenvalues --- 0.33369 0.34850 0.38498 0.39004 0.39296 Eigenvalues --- 0.40429 0.44869 Eigenvectors required to have negative eigenvalues: R10 R18 R11 R20 D6 1 0.32256 -0.31750 0.23010 -0.18793 0.18355 D79 R13 D24 D27 D1 1 0.14594 0.14361 -0.13875 -0.13354 0.13206 RFO step: Lambda0=1.955907980D-04 Lambda=-2.30860253D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.01795284 RMS(Int)= 0.00052162 Iteration 2 RMS(Cart)= 0.00030378 RMS(Int)= 0.00037029 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00037029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03123 0.00013 0.00000 -0.00021 -0.00021 2.03102 R2 2.59922 0.00064 0.00000 0.00090 0.00065 2.59987 R3 2.60894 -0.00512 0.00000 0.00161 0.00180 2.61074 R4 4.96084 0.00193 0.00000 0.03366 0.03374 4.99459 R5 4.93287 0.00359 0.00000 0.03449 0.03424 4.96711 R6 4.75877 0.00738 0.00000 0.10755 0.10770 4.86648 R7 2.02247 -0.00059 0.00000 0.00086 0.00097 2.02345 R8 2.01509 -0.00169 0.00000 0.00033 0.00045 2.01554 R9 4.78273 0.00672 0.00000 0.07076 0.07079 4.85352 R10 3.92173 -0.00097 0.00000 -0.00999 -0.00993 3.91181 R11 4.72613 -0.00143 0.00000 -0.01032 -0.01063 4.71551 R12 4.26976 0.00506 0.00000 0.06325 0.06336 4.33312 R13 4.36033 0.00589 0.00000 0.07813 0.07791 4.43823 R14 4.47954 0.01188 0.00000 0.14879 0.14853 4.62807 R15 4.20643 0.00434 0.00000 0.06463 0.06462 4.27105 R16 2.02303 -0.00068 0.00000 0.00022 0.00071 2.02374 R17 2.02795 0.00020 0.00000 0.00078 0.00078 2.02873 R18 4.05573 -0.00140 0.00000 -0.06047 -0.06057 3.99516 R19 4.35629 0.00242 0.00000 0.02951 0.02932 4.38562 R20 4.72250 0.00231 0.00000 -0.00815 -0.00807 4.71444 R21 4.42321 0.00319 0.00000 0.03394 0.03400 4.45721 R22 2.03277 0.00013 0.00000 -0.00035 -0.00035 2.03242 R23 2.59895 0.00105 0.00000 0.00062 0.00076 2.59971 R24 2.60828 -0.00590 0.00000 0.00193 0.00194 2.61023 R25 2.03100 0.00071 0.00000 0.00091 0.00121 2.03220 R26 2.01774 -0.00141 0.00000 0.00061 0.00089 2.01863 R27 2.01702 -0.00119 0.00000 0.00038 0.00075 2.01777 R28 2.02478 -0.00050 0.00000 0.00181 0.00179 2.02657 A1 2.08239 0.00048 0.00000 0.00181 0.00163 2.08402 A2 2.07553 0.00070 0.00000 0.00256 0.00208 2.07760 A3 1.53466 0.00001 0.00000 -0.00346 -0.00343 1.53123 A4 1.99395 -0.00075 0.00000 -0.01458 -0.01453 1.97943 A5 1.57640 -0.00010 0.00000 -0.01004 -0.00977 1.56663 A6 2.11932 -0.00142 0.00000 -0.00862 -0.00872 2.11059 A7 1.65722 0.00009 0.00000 0.01011 0.01008 1.66730 A8 1.90068 -0.00064 0.00000 -0.00084 -0.00096 1.89972 A9 2.05197 -0.00339 0.00000 -0.04524 -0.04554 2.00643 A10 1.08988 -0.00157 0.00000 -0.01078 -0.01107 1.07881 A11 1.03417 -0.00212 0.00000 -0.02011 -0.02022 1.01395 A12 2.12960 -0.00007 0.00000 -0.00336 -0.00393 2.12567 A13 2.10411 -0.00070 0.00000 -0.00447 -0.00526 2.09885 A14 1.48232 -0.00137 0.00000 -0.00910 -0.00900 1.47332 A15 1.79066 -0.00196 0.00000 -0.01363 -0.01382 1.77684 A16 2.22714 -0.00160 0.00000 -0.01230 -0.01236 2.21478 A17 2.04492 0.00027 0.00000 0.00042 -0.00126 2.04365 A18 2.11571 0.00312 0.00000 0.03732 0.03737 2.15309 A19 1.30605 0.00316 0.00000 0.04148 0.04190 1.34795 A20 1.30358 0.00402 0.00000 0.04874 0.04883 1.35242 A21 1.26486 0.00279 0.00000 0.03418 0.03469 1.29955 A22 1.95004 0.00226 0.00000 0.03303 0.03302 1.98305 A23 0.87815 -0.00033 0.00000 -0.00678 -0.00697 0.87118 A24 0.92142 -0.00126 0.00000 -0.01542 -0.01560 0.90582 A25 0.77722 -0.00054 0.00000 -0.00398 -0.00416 0.77307 A26 2.11985 0.00105 0.00000 -0.00776 -0.00945 2.11040 A27 2.10650 -0.00116 0.00000 -0.00341 -0.00389 2.10262 A28 2.06095 0.00317 0.00000 0.03982 0.03998 2.10093 A29 2.03015 -0.00099 0.00000 -0.00660 -0.00743 2.02272 A30 1.98552 0.00203 0.00000 0.04683 0.04684 2.03236 A31 1.26578 0.00260 0.00000 0.05036 0.05027 1.31605 A32 1.79547 -0.00163 0.00000 -0.01644 -0.01679 1.77868 A33 1.51630 -0.00115 0.00000 -0.01117 -0.01124 1.50506 A34 1.57480 -0.00145 0.00000 -0.02030 -0.02026 1.55454 A35 0.77838 -0.00087 0.00000 -0.00240 -0.00268 0.77569 A36 1.96101 -0.00104 0.00000 -0.00932 -0.00932 1.95169 A37 1.71660 0.00051 0.00000 -0.00501 -0.00523 1.71138 A38 1.52746 0.00008 0.00000 -0.00125 -0.00111 1.52635 A39 1.94012 -0.00040 0.00000 -0.01464 -0.01491 1.92521 A40 2.06597 0.00033 0.00000 0.00161 0.00135 2.06732 A41 2.06610 0.00054 0.00000 0.00407 0.00417 2.07026 A42 2.14731 -0.00111 0.00000 -0.00943 -0.01021 2.13710 A43 0.82712 -0.00149 0.00000 -0.01439 -0.01451 0.81262 A44 2.08898 0.00245 0.00000 0.02855 0.02850 2.11748 A45 1.47394 -0.00034 0.00000 0.00151 0.00165 1.47559 A46 1.26349 0.00367 0.00000 0.04169 0.04182 1.30530 A47 1.50292 -0.00005 0.00000 0.00041 0.00063 1.50355 A48 1.98919 0.00268 0.00000 0.03291 0.03290 2.02209 A49 2.11468 -0.00056 0.00000 -0.00348 -0.00420 2.11048 A50 2.13210 0.00051 0.00000 -0.00275 -0.00465 2.12745 A51 2.02562 -0.00093 0.00000 -0.00574 -0.00645 2.01917 A52 1.46575 -0.00288 0.00000 -0.03396 -0.03416 1.43159 A53 0.88931 -0.00167 0.00000 -0.00867 -0.00889 0.88042 A54 1.42640 0.00078 0.00000 0.00398 0.00412 1.43052 A55 2.23259 0.00048 0.00000 0.02157 0.02146 2.25405 A56 1.76593 -0.00094 0.00000 -0.00152 -0.00174 1.76419 A57 1.57483 -0.00080 0.00000 -0.00594 -0.00533 1.56950 A58 1.94600 0.00171 0.00000 0.04271 0.04247 1.98847 A59 1.40207 0.00231 0.00000 0.03224 0.03209 1.43416 A60 2.10204 0.00029 0.00000 -0.00614 -0.00710 2.09495 A61 2.09853 -0.00074 0.00000 -0.00372 -0.00425 2.09428 A62 2.05657 -0.00037 0.00000 -0.00694 -0.00821 2.04837 D1 -0.06236 -0.00333 0.00000 -0.04844 -0.04836 -0.11071 D2 -3.09847 0.00244 0.00000 0.03693 0.03690 -3.06157 D3 2.10074 -0.00049 0.00000 -0.01025 -0.01023 2.09051 D4 1.61347 0.00006 0.00000 -0.00045 -0.00037 1.61311 D5 1.60066 0.00005 0.00000 0.00002 0.00009 1.60075 D6 -3.08561 -0.00104 0.00000 -0.00656 -0.00653 -3.09214 D7 0.16146 0.00473 0.00000 0.07881 0.07873 0.24019 D8 -0.92251 0.00180 0.00000 0.03162 0.03159 -0.89092 D9 -1.40978 0.00235 0.00000 0.04143 0.04146 -1.36832 D10 -1.42259 0.00233 0.00000 0.04190 0.04192 -1.38067 D11 -2.18158 -0.00267 0.00000 -0.03850 -0.03838 -2.21996 D12 1.06549 0.00309 0.00000 0.04687 0.04688 1.11237 D13 -0.01848 0.00016 0.00000 -0.00031 -0.00026 -0.01874 D14 -0.50575 0.00071 0.00000 0.00949 0.00961 -0.49614 D15 -0.51856 0.00070 0.00000 0.00996 0.01007 -0.50849 D16 -1.83352 -0.00301 0.00000 -0.03631 -0.03641 -1.86993 D17 1.41355 0.00276 0.00000 0.04906 0.04885 1.46240 D18 0.32958 -0.00017 0.00000 0.00187 0.00171 0.33129 D19 -0.15769 0.00038 0.00000 0.01168 0.01157 -0.14611 D20 -0.17050 0.00037 0.00000 0.01215 0.01203 -0.15847 D21 2.99184 -0.00304 0.00000 -0.04432 -0.04417 2.94766 D22 0.10546 0.00226 0.00000 0.04007 0.04002 0.14548 D23 -1.79320 0.00261 0.00000 0.03875 0.03901 -1.75419 D24 -0.26764 -0.00533 0.00000 -0.08609 -0.08587 -0.35352 D25 3.12916 -0.00003 0.00000 -0.00169 -0.00168 3.12749 D26 1.23050 0.00031 0.00000 -0.00302 -0.00269 1.22782 D27 -1.47625 -0.00492 0.00000 -0.07884 -0.07843 -1.55468 D28 1.92055 0.00038 0.00000 0.00555 0.00577 1.92632 D29 0.02189 0.00073 0.00000 0.00423 0.00476 0.02665 D30 -3.13036 0.00034 0.00000 0.01141 0.01137 -3.11899 D31 1.02697 0.00047 0.00000 0.02321 0.02264 1.04961 D32 1.07870 0.00072 0.00000 0.02287 0.02269 1.10139 D33 1.55400 0.00036 0.00000 0.01998 0.01966 1.57366 D34 2.43599 0.00080 0.00000 0.00784 0.00739 2.44337 D35 -2.15290 -0.00048 0.00000 -0.00112 -0.00093 -2.15383 D36 1.99879 -0.00031 0.00000 -0.00640 -0.00598 1.99282 D37 -1.66018 0.00110 0.00000 0.00997 0.00923 -1.65095 D38 0.03412 -0.00018 0.00000 0.00101 0.00091 0.03503 D39 -2.09738 -0.00001 0.00000 -0.00427 -0.00414 -2.10151 D40 -2.55986 0.00035 0.00000 0.00652 0.00604 -2.55382 D41 -0.86556 -0.00093 0.00000 -0.00244 -0.00228 -0.86784 D42 -2.99706 -0.00075 0.00000 -0.00772 -0.00732 -3.00438 D43 2.22453 0.00026 0.00000 -0.00190 -0.00193 2.22261 D44 0.03520 -0.00020 0.00000 0.00076 0.00065 0.03585 D45 -1.88302 0.00022 0.00000 -0.00051 -0.00097 -1.88400 D46 2.21083 -0.00024 0.00000 0.00216 0.00160 2.21243 D47 -1.43330 -0.00004 0.00000 0.00020 0.00029 -1.43302 D48 2.66055 -0.00050 0.00000 0.00286 0.00286 2.66341 D49 -2.44189 -0.00007 0.00000 -0.00471 -0.00460 -2.44649 D50 1.65197 -0.00053 0.00000 -0.00204 -0.00203 1.64994 D51 -0.97340 0.00239 0.00000 0.02320 0.02358 -0.94982 D52 -3.06943 -0.00084 0.00000 -0.01028 -0.00991 -3.07934 D53 1.96047 0.00218 0.00000 0.02069 0.02141 1.98188 D54 1.70568 -0.00298 0.00000 -0.02544 -0.02553 1.68015 D55 -0.08149 -0.00393 0.00000 -0.04627 -0.04617 -0.12766 D56 -3.05956 0.00353 0.00000 0.04430 0.04425 -3.01531 D57 -1.34054 0.00008 0.00000 0.02113 0.02091 -1.31963 D58 -3.12771 -0.00087 0.00000 0.00030 0.00027 -3.12744 D59 0.17740 0.00658 0.00000 0.09087 0.09069 0.26809 D60 -0.01867 0.00012 0.00000 -0.00025 -0.00019 -0.01886 D61 0.42453 -0.00084 0.00000 -0.00268 -0.00284 0.42169 D62 0.86131 -0.00133 0.00000 -0.00745 -0.00774 0.85357 D63 -1.15112 -0.00293 0.00000 -0.05283 -0.05290 -1.20401 D64 2.23888 0.00097 0.00000 0.02692 0.02680 2.26568 D65 -0.40425 0.00088 0.00000 0.00439 0.00459 -0.39967 D66 0.03894 -0.00008 0.00000 0.00197 0.00194 0.04088 D67 0.47573 -0.00057 0.00000 -0.00280 -0.00296 0.47277 D68 -1.53670 -0.00217 0.00000 -0.04818 -0.04812 -1.58482 D69 1.85330 0.00173 0.00000 0.03157 0.03157 1.88487 D70 -2.13200 0.00077 0.00000 0.01290 0.01307 -2.11893 D71 -1.68881 -0.00019 0.00000 0.01047 0.01042 -1.67839 D72 -1.25202 -0.00068 0.00000 0.00570 0.00552 -1.24650 D73 3.01874 -0.00229 0.00000 -0.03968 -0.03964 2.97910 D74 0.12555 0.00161 0.00000 0.04008 0.04005 0.16560 D75 0.91421 -0.00230 0.00000 -0.03380 -0.03359 0.88062 D76 1.35741 -0.00326 0.00000 -0.03623 -0.03624 1.32116 D77 1.79419 -0.00375 0.00000 -0.04100 -0.04114 1.75305 D78 -0.21824 -0.00536 0.00000 -0.08637 -0.08630 -0.30454 D79 -3.11142 -0.00145 0.00000 -0.00662 -0.00661 -3.11803 D80 0.90829 -0.00076 0.00000 -0.01161 -0.01133 0.89696 D81 0.50160 0.00050 0.00000 0.00193 0.00200 0.50360 D82 -1.08967 -0.00563 0.00000 -0.06834 -0.06816 -1.15783 D83 2.20762 0.00145 0.00000 0.01772 0.01763 2.22526 Item Value Threshold Converged? Maximum Force 0.011883 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.086790 0.001800 NO RMS Displacement 0.017973 0.001200 NO Predicted change in Energy=-1.087935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140423 1.133027 0.024916 2 1 0 -2.475972 0.755277 0.973514 3 6 0 -1.529703 2.364428 -0.034023 4 1 0 -1.466603 3.004371 0.822143 5 1 0 -1.257301 2.784668 -0.975715 6 6 0 -2.160921 0.297229 -1.074941 7 1 0 -2.004527 0.682552 -2.061823 8 1 0 -2.628309 -0.667504 -1.016947 9 6 0 0.470239 1.048750 -0.964486 10 1 0 0.821727 1.459946 -1.894051 11 6 0 0.468342 1.855449 0.149877 12 1 0 0.916086 2.832893 0.125268 13 1 0 0.239889 1.475086 1.121583 14 6 0 -0.109785 -0.204811 -0.972885 15 1 0 -0.330770 -0.697567 -0.051762 16 1 0 -0.066523 -0.809618 -1.857421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074768 0.000000 3 C 1.375791 2.121303 0.000000 4 H 2.142786 2.469851 1.070761 0.000000 5 H 2.123460 3.066445 1.066578 1.823286 0.000000 6 C 1.381544 2.122554 2.399012 3.377813 2.648344 7 H 2.139129 3.072592 2.676964 3.741318 2.481304 8 H 2.136685 2.451417 3.371303 4.267843 3.714681 9 C 2.793130 3.538662 2.568373 3.281441 2.449067 10 H 3.544523 4.426546 3.131615 3.872908 2.630700 11 C 2.709827 3.249268 2.070039 2.348612 2.260143 12 H 3.498837 4.067194 2.495339 2.488423 2.436821 13 H 2.643022 2.813530 2.292991 2.310950 2.890543 14 C 2.628480 3.210775 3.081982 3.919430 3.202153 15 H 2.575228 2.786367 3.288399 3.969657 3.719961 16 H 3.408538 4.033428 3.942112 4.866909 3.887705 6 7 8 9 10 6 C 0.000000 7 H 1.070919 0.000000 8 H 1.073558 1.817559 0.000000 9 C 2.738610 2.731797 3.542496 0.000000 10 H 3.304396 2.936018 4.147060 1.075509 0.000000 11 C 3.292605 3.518861 4.161252 1.375708 2.111622 12 H 4.163900 4.235246 5.110790 2.137641 2.443673 13 H 3.460628 3.974869 4.170199 2.141613 3.071289 14 C 2.114147 2.358654 2.561053 1.381272 2.118414 15 H 2.320768 2.957454 2.492222 2.127040 3.062212 16 H 2.494772 2.454427 2.699879 2.130487 2.437468 11 12 13 14 15 11 C 0.000000 12 H 1.075396 0.000000 13 H 1.068213 1.814807 0.000000 14 C 2.416505 3.389099 2.707604 0.000000 15 H 2.682747 3.748351 2.534327 1.067759 0.000000 16 H 3.379040 4.261978 3.766727 1.072412 1.828329 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 1.129918 -0.779616 0.290767 2 1 0 1.472312 -1.071356 1.266872 3 6 0 0.116109 -1.489876 -0.309668 4 1 0 -0.276671 -2.387331 0.122567 5 1 0 -0.184674 -1.258786 -1.306521 6 6 0 1.583785 0.406931 -0.252166 7 1 0 1.407984 0.643762 -1.281668 8 1 0 2.366506 0.961797 0.229495 9 6 0 -1.132511 0.754406 -0.283489 10 1 0 -1.504175 1.016550 -1.258099 11 6 0 -1.556566 -0.424755 0.284250 12 1 0 -2.329683 -1.013320 -0.176573 13 1 0 -1.314495 -0.685288 1.291525 14 6 0 -0.131139 1.526529 0.272381 15 1 0 0.151546 1.381966 1.291842 16 1 0 0.153780 2.450296 -0.191888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6894999 3.9840895 2.4892473 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 232.6727671281 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) = -231.601567981 A.U. after 13 cycles Convg = 0.8020D-08 -V/T = 2.0011 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 -0.027171950 0.010726265 -0.006909353 2 1 0.001756711 -0.000589608 0.000519943 3 6 0.017874127 -0.000719353 0.006593346 4 1 -0.011104466 0.005733113 -0.001305221 5 1 -0.017317620 0.010254040 -0.002728687 6 6 0.017620132 0.001122254 0.003855997 7 1 -0.009850149 0.003055353 -0.000419649 8 1 -0.000040278 -0.000235246 -0.000632376 9 6 0.030272532 -0.019435460 0.001336994 10 1 -0.001502038 0.000729635 -0.000353102 11 6 -0.019036410 0.002084839 -0.002298660 12 1 0.001519834 -0.002046217 0.000036278 13 1 0.014358249 -0.006517359 0.002833175 14 6 -0.012272584 0.006306222 -0.003090450 15 1 0.012094266 -0.007246865 0.001023927 16 1 0.002799640 -0.003221612 0.001537838 ------------------------------------------------------------------- Cartesian Forces: Max 0.030272532 RMS 0.009817758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009184806 RMS 0.001809294 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 --- -0.03026 0.00344 0.00700 0.00819 0.00987 Eigenvalues --- 0.01132 0.01198 0.01278 0.01383 0.01452 Eigenvalues --- 0.01548 0.01677 0.01799 0.01819 0.02047 Eigenvalues --- 0.02355 0.02750 0.02856 0.03595 0.04199 Eigenvalues --- 0.04452 0.05829 0.06089 0.06751 0.07191 Eigenvalues --- 0.07938 0.09120 0.10613 0.24274 0.25876 Eigenvalues --- 0.27770 0.28818 0.30197 0.30877 0.32401 Eigenvalues --- 0.33226 0.34745 0.38382 0.38998 0.39269 Eigenvalues --- 0.40417 0.44827 Eigenvectors required to have negative eigenvalues: R10 R18 R11 R20 D6 1 0.32310 -0.32056 0.23117 -0.18778 0.18225 R13 D79 D24 D27 D1 1 0.14577 0.14434 -0.13886 -0.13439 0.13044 RFO step: Lambda0=2.042029908D-05 Lambda=-1.69958518D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.01721867 RMS(Int)= 0.00056538 Iteration 2 RMS(Cart)= 0.00032795 RMS(Int)= 0.00040960 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00040959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 0.00012 0.00000 0.00000 0.00000 2.03102 R2 2.59987 0.00077 0.00000 0.00361 0.00319 2.60306 R3 2.61074 -0.00226 0.00000 0.00304 0.00321 2.61395 R4 4.99459 0.00187 0.00000 0.04182 0.04196 5.03654 R5 4.96711 0.00267 0.00000 0.03177 0.03155 4.99866 R6 4.86648 0.00593 0.00000 0.10789 0.10806 4.97453 R7 2.02345 -0.00027 0.00000 0.00159 0.00175 2.02519 R8 2.01554 -0.00077 0.00000 0.00190 0.00214 2.01768 R9 4.85352 0.00492 0.00000 0.06328 0.06338 4.91690 R10 3.91181 -0.00073 0.00000 -0.02180 -0.02180 3.89001 R11 4.71551 -0.00110 0.00000 -0.01886 -0.01926 4.69625 R12 4.33312 0.00379 0.00000 0.06003 0.06019 4.39331 R13 4.43823 0.00448 0.00000 0.07175 0.07146 4.50969 R14 4.62807 0.00918 0.00000 0.15431 0.15410 4.78216 R15 4.27105 0.00355 0.00000 0.06525 0.06515 4.33620 R16 2.02374 -0.00039 0.00000 0.00098 0.00137 2.02511 R17 2.02873 0.00019 0.00000 0.00102 0.00102 2.02975 R18 3.99516 -0.00155 0.00000 -0.05471 -0.05476 3.94040 R19 4.38562 0.00188 0.00000 0.03290 0.03269 4.41831 R20 4.71444 0.00115 0.00000 -0.01007 -0.01000 4.70444 R21 4.45721 0.00233 0.00000 0.02983 0.02987 4.48708 R22 2.03242 0.00009 0.00000 -0.00031 -0.00031 2.03211 R23 2.59971 0.00071 0.00000 0.00360 0.00370 2.60341 R24 2.61023 -0.00260 0.00000 0.00319 0.00324 2.61346 R25 2.03220 0.00015 0.00000 0.00049 0.00087 2.03307 R26 2.01863 -0.00069 0.00000 0.00186 0.00220 2.02083 R27 2.01777 -0.00059 0.00000 0.00196 0.00235 2.02012 R28 2.02657 -0.00015 0.00000 0.00197 0.00195 2.02852 A1 2.08402 0.00020 0.00000 -0.00106 -0.00127 2.08274 A2 2.07760 0.00039 0.00000 0.00067 0.00020 2.07780 A3 1.53123 -0.00006 0.00000 -0.00486 -0.00479 1.52644 A4 1.97943 -0.00064 0.00000 -0.01434 -0.01431 1.96511 A5 1.56663 -0.00018 0.00000 -0.00964 -0.00940 1.55722 A6 2.11059 -0.00087 0.00000 -0.00579 -0.00599 2.10460 A7 1.66730 0.00020 0.00000 0.00682 0.00679 1.67410 A8 1.89972 -0.00036 0.00000 -0.00431 -0.00440 1.89532 A9 2.00643 -0.00258 0.00000 -0.04291 -0.04322 1.96321 A10 1.07881 -0.00102 0.00000 -0.01161 -0.01192 1.06689 A11 1.01395 -0.00138 0.00000 -0.01989 -0.02000 0.99395 A12 2.12567 -0.00015 0.00000 -0.00668 -0.00756 2.11811 A13 2.09885 -0.00045 0.00000 -0.00537 -0.00657 2.09228 A14 1.47332 -0.00084 0.00000 -0.00612 -0.00599 1.46733 A15 1.77684 -0.00125 0.00000 -0.00892 -0.00918 1.76766 A16 2.21478 -0.00108 0.00000 -0.00693 -0.00703 2.20776 A17 2.04365 -0.00016 0.00000 -0.00393 -0.00612 2.03753 A18 2.15309 0.00236 0.00000 0.04159 0.04165 2.19474 A19 1.34795 0.00250 0.00000 0.04527 0.04575 1.39370 A20 1.35242 0.00305 0.00000 0.05074 0.05095 1.40337 A21 1.29955 0.00220 0.00000 0.03902 0.03962 1.33917 A22 1.98305 0.00186 0.00000 0.03941 0.03938 2.02244 A23 0.87118 -0.00035 0.00000 -0.00530 -0.00554 0.86564 A24 0.90582 -0.00095 0.00000 -0.01447 -0.01478 0.89104 A25 0.77307 -0.00041 0.00000 -0.00299 -0.00323 0.76984 A26 2.11040 0.00027 0.00000 -0.00985 -0.01132 2.09908 A27 2.10262 -0.00070 0.00000 -0.00493 -0.00541 2.09721 A28 2.10093 0.00233 0.00000 0.03686 0.03700 2.13793 A29 2.02272 -0.00074 0.00000 -0.00796 -0.00880 2.01392 A30 2.03236 0.00180 0.00000 0.04110 0.04109 2.07345 A31 1.31605 0.00216 0.00000 0.04430 0.04422 1.36027 A32 1.77868 -0.00110 0.00000 -0.01117 -0.01142 1.76726 A33 1.50506 -0.00077 0.00000 -0.00734 -0.00736 1.49771 A34 1.55454 -0.00106 0.00000 -0.01431 -0.01426 1.54028 A35 0.77569 -0.00054 0.00000 -0.00343 -0.00370 0.77200 A36 1.95169 -0.00069 0.00000 -0.01013 -0.01011 1.94158 A37 1.71138 0.00014 0.00000 -0.00607 -0.00633 1.70505 A38 1.52635 0.00004 0.00000 -0.00247 -0.00221 1.52414 A39 1.92521 -0.00050 0.00000 -0.01579 -0.01622 1.90899 A40 2.06732 0.00019 0.00000 0.00123 0.00091 2.06822 A41 2.07026 0.00034 0.00000 0.00287 0.00293 2.07319 A42 2.13710 -0.00083 0.00000 -0.01037 -0.01129 2.12582 A43 0.81262 -0.00106 0.00000 -0.01390 -0.01411 0.79850 A44 2.11748 0.00183 0.00000 0.02974 0.02972 2.14720 A45 1.47559 -0.00010 0.00000 0.00412 0.00425 1.47984 A46 1.30530 0.00274 0.00000 0.04486 0.04514 1.35044 A47 1.50355 0.00001 0.00000 0.00108 0.00136 1.50492 A48 2.02209 0.00204 0.00000 0.03709 0.03712 2.05921 A49 2.11048 -0.00045 0.00000 -0.00497 -0.00583 2.10465 A50 2.12745 -0.00006 0.00000 -0.00915 -0.01130 2.11614 A51 2.01917 -0.00066 0.00000 -0.00608 -0.00701 2.01217 A52 1.43159 -0.00211 0.00000 -0.03735 -0.03765 1.39394 A53 0.88042 -0.00100 0.00000 -0.00800 -0.00820 0.87221 A54 1.43052 0.00050 0.00000 0.00542 0.00558 1.43610 A55 2.25405 0.00057 0.00000 0.01757 0.01744 2.27150 A56 1.76419 -0.00046 0.00000 0.00103 0.00091 1.76510 A57 1.56950 -0.00034 0.00000 -0.00082 -0.00027 1.56923 A58 1.98847 0.00154 0.00000 0.04131 0.04112 2.02959 A59 1.43416 0.00166 0.00000 0.02681 0.02668 1.46083 A60 2.09495 0.00002 0.00000 -0.00648 -0.00748 2.08747 A61 2.09428 -0.00042 0.00000 -0.00311 -0.00355 2.09073 A62 2.04837 -0.00054 0.00000 -0.01203 -0.01317 2.03520 D1 -0.11071 -0.00272 0.00000 -0.05687 -0.05673 -0.16744 D2 -3.06157 0.00203 0.00000 0.04400 0.04388 -3.01769 D3 2.09051 -0.00047 0.00000 -0.01250 -0.01256 2.07794 D4 1.61311 -0.00001 0.00000 -0.00315 -0.00308 1.61002 D5 1.60075 -0.00002 0.00000 -0.00199 -0.00192 1.59883 D6 -3.09214 -0.00074 0.00000 -0.01214 -0.01205 -3.10419 D7 0.24019 0.00402 0.00000 0.08873 0.08856 0.32876 D8 -0.89092 0.00151 0.00000 0.03223 0.03212 -0.85880 D9 -1.36832 0.00197 0.00000 0.04157 0.04160 -1.32672 D10 -1.38067 0.00197 0.00000 0.04274 0.04276 -1.33791 D11 -2.21996 -0.00217 0.00000 -0.04358 -0.04337 -2.26333 D12 1.11237 0.00259 0.00000 0.05728 0.05724 1.16961 D13 -0.01874 0.00008 0.00000 0.00078 0.00080 -0.01794 D14 -0.49614 0.00054 0.00000 0.01013 0.01028 -0.48586 D15 -0.50849 0.00053 0.00000 0.01129 0.01144 -0.49705 D16 -1.86993 -0.00236 0.00000 -0.04173 -0.04179 -1.91172 D17 1.46240 0.00240 0.00000 0.05913 0.05882 1.52122 D18 0.33129 -0.00011 0.00000 0.00263 0.00238 0.33366 D19 -0.14611 0.00035 0.00000 0.01198 0.01185 -0.13426 D20 -0.15847 0.00034 0.00000 0.01314 0.01302 -0.14545 D21 2.94766 -0.00229 0.00000 -0.03795 -0.03781 2.90985 D22 0.14548 0.00193 0.00000 0.04235 0.04222 0.18770 D23 -1.75419 0.00210 0.00000 0.03643 0.03661 -1.71758 D24 -0.35352 -0.00428 0.00000 -0.08267 -0.08250 -0.43602 D25 3.12749 -0.00006 0.00000 -0.00237 -0.00247 3.12502 D26 1.22782 0.00011 0.00000 -0.00829 -0.00808 1.21974 D27 -1.55468 -0.00385 0.00000 -0.07243 -0.07197 -1.62665 D28 1.92632 0.00036 0.00000 0.00786 0.00806 1.93438 D29 0.02665 0.00053 0.00000 0.00195 0.00245 0.02910 D30 -3.11899 0.00047 0.00000 0.01553 0.01549 -3.10351 D31 1.04961 0.00067 0.00000 0.02739 0.02682 1.07643 D32 1.10139 0.00085 0.00000 0.02557 0.02542 1.12681 D33 1.57366 0.00058 0.00000 0.02283 0.02254 1.59621 D34 2.44337 0.00047 0.00000 0.00595 0.00558 2.44895 D35 -2.15383 -0.00017 0.00000 0.00217 0.00238 -2.15144 D36 1.99282 -0.00024 0.00000 -0.00456 -0.00420 1.98861 D37 -1.65095 0.00055 0.00000 0.00268 0.00205 -1.64891 D38 0.03503 -0.00008 0.00000 -0.00110 -0.00115 0.03388 D39 -2.10151 -0.00016 0.00000 -0.00782 -0.00773 -2.10924 D40 -2.55382 0.00021 0.00000 0.00246 0.00213 -2.55170 D41 -0.86784 -0.00043 0.00000 -0.00132 -0.00107 -0.86891 D42 -3.00438 -0.00050 0.00000 -0.00804 -0.00765 -3.01204 D43 2.22261 0.00007 0.00000 -0.00622 -0.00619 2.21642 D44 0.03585 -0.00010 0.00000 -0.00137 -0.00141 0.03445 D45 -1.88400 0.00007 0.00000 -0.00499 -0.00557 -1.88957 D46 2.21243 -0.00010 0.00000 -0.00014 -0.00080 2.21164 D47 -1.43302 -0.00008 0.00000 -0.00055 -0.00041 -1.43343 D48 2.66341 -0.00024 0.00000 0.00431 0.00437 2.66778 D49 -2.44649 -0.00014 0.00000 -0.00585 -0.00568 -2.45217 D50 1.64994 -0.00030 0.00000 -0.00100 -0.00090 1.64904 D51 -0.94982 0.00171 0.00000 0.02427 0.02479 -0.92503 D52 -3.07934 -0.00054 0.00000 -0.00659 -0.00626 -3.08560 D53 1.98188 0.00147 0.00000 0.01674 0.01727 1.99915 D54 1.68015 -0.00207 0.00000 -0.02628 -0.02638 1.65377 D55 -0.12766 -0.00298 0.00000 -0.05090 -0.05073 -0.17839 D56 -3.01531 0.00270 0.00000 0.04656 0.04627 -2.96904 D57 -1.31963 0.00043 0.00000 0.02543 0.02517 -1.29445 D58 -3.12744 -0.00047 0.00000 0.00081 0.00083 -3.12661 D59 0.26809 0.00520 0.00000 0.09827 0.09783 0.36592 D60 -0.01886 0.00006 0.00000 0.00084 0.00086 -0.01800 D61 0.42169 -0.00049 0.00000 -0.00247 -0.00265 0.41903 D62 0.85357 -0.00084 0.00000 -0.00651 -0.00679 0.84678 D63 -1.20401 -0.00246 0.00000 -0.05334 -0.05340 -1.25742 D64 2.26568 0.00093 0.00000 0.02436 0.02421 2.28989 D65 -0.39967 0.00055 0.00000 0.00501 0.00523 -0.39444 D66 0.04088 0.00000 0.00000 0.00171 0.00172 0.04260 D67 0.47277 -0.00035 0.00000 -0.00233 -0.00241 0.47035 D68 -1.58482 -0.00197 0.00000 -0.04916 -0.04903 -1.63385 D69 1.88487 0.00142 0.00000 0.02854 0.02858 1.91345 D70 -2.11893 0.00065 0.00000 0.01632 0.01645 -2.10248 D71 -1.67839 0.00011 0.00000 0.01302 0.01294 -1.66545 D72 -1.24650 -0.00024 0.00000 0.00898 0.00881 -1.23770 D73 2.97910 -0.00187 0.00000 -0.03785 -0.03781 2.94129 D74 0.16560 0.00153 0.00000 0.03985 0.03980 0.20541 D75 0.88062 -0.00187 0.00000 -0.03560 -0.03541 0.84520 D76 1.32116 -0.00241 0.00000 -0.03891 -0.03892 1.28224 D77 1.75305 -0.00276 0.00000 -0.04295 -0.04306 1.70999 D78 -0.30454 -0.00439 0.00000 -0.08978 -0.08967 -0.39421 D79 -3.11803 -0.00099 0.00000 -0.01208 -0.01206 -3.13009 D80 0.89696 -0.00051 0.00000 -0.01144 -0.01109 0.88586 D81 0.50360 0.00038 0.00000 0.00239 0.00254 0.50614 D82 -1.15783 -0.00420 0.00000 -0.07142 -0.07088 -1.22871 D83 2.22526 0.00117 0.00000 0.02109 0.02108 2.24634 Item Value Threshold Converged? Maximum Force 0.009185 0.000450 NO RMS Force 0.001809 0.000300 NO Maximum Displacement 0.087114 0.001800 NO RMS Displacement 0.017256 0.001200 NO Predicted change in Energy=-8.504430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.148441 1.149532 0.024892 2 1 0 -2.477768 0.765547 0.973167 3 6 0 -1.531651 2.380095 -0.027417 4 1 0 -1.507568 3.028566 0.825471 5 1 0 -1.303399 2.820909 -0.972718 6 6 0 -2.131908 0.306784 -1.071859 7 1 0 -2.015285 0.707174 -2.059030 8 1 0 -2.601908 -0.657554 -1.018573 9 6 0 0.483695 1.029189 -0.967302 10 1 0 0.829893 1.442521 -1.897715 11 6 0 0.448927 1.845289 0.142084 12 1 0 0.910249 2.817001 0.121562 13 1 0 0.264154 1.447838 1.117512 14 6 0 -0.115955 -0.217013 -0.974366 15 1 0 -0.297601 -0.720890 -0.049228 16 1 0 -0.059989 -0.830810 -1.853231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074767 0.000000 3 C 1.377480 2.122044 0.000000 4 H 2.140657 2.466648 1.071687 0.000000 5 H 2.121986 3.064331 1.067712 1.821618 0.000000 6 C 1.383243 2.124197 2.397871 3.376057 2.648977 7 H 2.134513 3.067819 2.675821 3.737243 2.480873 8 H 2.135418 2.451052 3.369740 4.264452 3.713210 9 C 2.815506 3.550379 2.601912 3.343153 2.530612 10 H 3.557068 4.431803 3.154987 3.923647 2.703055 11 C 2.691493 3.228325 2.058503 2.386427 2.294617 12 H 3.485023 4.051217 2.485147 2.527071 2.469353 13 H 2.665225 2.829222 2.324840 2.392277 2.951544 14 C 2.645178 3.215038 3.105781 3.963557 3.261748 15 H 2.632410 2.829826 3.337583 4.035782 3.795893 16 H 3.436675 4.047535 3.976090 4.915864 3.956820 6 7 8 9 10 6 C 0.000000 7 H 1.071644 0.000000 8 H 1.074098 1.813604 0.000000 9 C 2.715544 2.745990 3.516912 0.000000 10 H 3.277835 2.943093 4.118308 1.075344 0.000000 11 C 3.240581 3.494646 4.113264 1.377667 2.113796 12 H 4.120700 4.214867 5.070275 2.136316 2.443999 13 H 3.440416 3.979302 4.148475 2.137736 3.067846 14 C 2.085170 2.374463 2.525073 1.382985 2.121616 15 H 2.338070 3.004847 2.500694 2.125102 3.060799 16 H 2.489480 2.496183 2.681049 2.130742 2.441701 11 12 13 14 15 11 C 0.000000 12 H 1.075855 0.000000 13 H 1.069377 1.812171 0.000000 14 C 2.412186 3.385173 2.700401 0.000000 15 H 2.679399 3.742291 2.525912 1.069003 0.000000 16 H 3.376653 4.260012 3.758008 1.073445 1.822902 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 1.209873 -0.667745 0.290873 2 1 0 1.574579 -0.906266 1.273330 3 6 0 0.273881 -1.488308 -0.299083 4 1 0 0.013513 -2.435520 0.129298 5 1 0 -0.010415 -1.326219 -1.315406 6 6 0 1.501748 0.570787 -0.251538 7 1 0 1.338354 0.755874 -1.294354 8 1 0 2.221698 1.211501 0.222638 9 6 0 -1.212532 0.647174 -0.283597 10 1 0 -1.602825 0.857362 -1.263320 11 6 0 -1.480191 -0.580575 0.281165 12 1 0 -2.195980 -1.245843 -0.168867 13 1 0 -1.251684 -0.781220 1.306394 14 6 0 -0.284791 1.514505 0.263835 15 1 0 -0.025939 1.427331 1.297355 16 1 0 -0.109229 2.467966 -0.197005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6441144 4.0196467 2.4898882 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 232.5357401717 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) = -231.610006193 A.U. after 14 cycles Convg = 0.2894D-08 -V/T = 2.0012 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 -0.020768004 0.008267367 -0.005448110 2 1 0.001581550 -0.000481124 0.000496546 3 6 0.014000483 -0.001278757 0.005118571 4 1 -0.007760882 0.004023950 -0.001061724 5 1 -0.012830986 0.007971877 -0.001789419 6 6 0.013317381 -0.000280088 0.002237037 7 1 -0.006820567 0.001820872 -0.000294423 8 1 -0.000214637 -0.000121232 -0.000511655 9 6 0.022594329 -0.013148647 0.001849080 10 1 -0.001438872 0.000465009 -0.000439037 11 6 -0.012952570 0.002204830 -0.001535941 12 1 0.000943464 -0.001762433 -0.000048934 13 1 0.010309877 -0.004488916 0.001856515 14 6 -0.010584517 0.004797891 -0.002335390 15 1 0.008882457 -0.005676235 0.000613501 16 1 0.001741493 -0.002314365 0.001293383 ------------------------------------------------------------------- Cartesian Forces: Max 0.022594329 RMS 0.007300138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006642887 RMS 0.001285231 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 --- -0.03015 0.00344 0.00702 0.00831 0.01079 Eigenvalues --- 0.01138 0.01192 0.01261 0.01375 0.01449 Eigenvalues --- 0.01544 0.01660 0.01811 0.01820 0.02039 Eigenvalues --- 0.02347 0.02724 0.02840 0.03576 0.04166 Eigenvalues --- 0.04434 0.05762 0.06069 0.06724 0.07155 Eigenvalues --- 0.07873 0.08872 0.10508 0.24198 0.25722 Eigenvalues --- 0.27583 0.28702 0.30057 0.30742 0.32298 Eigenvalues --- 0.33058 0.34601 0.38238 0.38991 0.39243 Eigenvalues --- 0.40406 0.44789 Eigenvectors required to have negative eigenvalues: R18 R10 R11 R20 D6 1 -0.32383 0.32357 0.23201 -0.18795 0.18041 R13 D79 D24 D27 A30 1 0.14750 0.14277 -0.13902 -0.13508 0.12953 RFO step: Lambda0=1.118203249D-07 Lambda=-1.09505433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.01637824 RMS(Int)= 0.00059665 Iteration 2 RMS(Cart)= 0.00034919 RMS(Int)= 0.00043861 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00043861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 0.00013 0.00000 0.00025 0.00025 2.03127 R2 2.60306 0.00100 0.00000 0.00601 0.00549 2.60855 R3 2.61395 -0.00073 0.00000 0.00410 0.00426 2.61821 R4 5.03654 0.00178 0.00000 0.05387 0.05403 5.09057 R5 4.99866 0.00180 0.00000 0.02814 0.02795 5.02661 R6 4.97453 0.00436 0.00000 0.10861 0.10878 5.08332 R7 2.02519 -0.00004 0.00000 0.00230 0.00249 2.02768 R8 2.01768 -0.00027 0.00000 0.00325 0.00363 2.02131 R9 4.91690 0.00333 0.00000 0.05602 0.05615 4.97305 R10 3.89001 -0.00054 0.00000 -0.02820 -0.02824 3.86177 R11 4.69625 -0.00081 0.00000 -0.02262 -0.02302 4.67323 R12 4.39331 0.00259 0.00000 0.05621 0.05635 4.44966 R13 4.50969 0.00304 0.00000 0.06430 0.06400 4.57370 R14 4.78216 0.00664 0.00000 0.15945 0.15927 4.94144 R15 4.33620 0.00267 0.00000 0.06770 0.06752 4.40372 R16 2.02511 -0.00018 0.00000 0.00136 0.00165 2.02676 R17 2.02975 0.00018 0.00000 0.00126 0.00126 2.03101 R18 3.94040 -0.00136 0.00000 -0.05132 -0.05130 3.88910 R19 4.41831 0.00132 0.00000 0.03504 0.03482 4.45314 R20 4.70444 0.00040 0.00000 -0.01536 -0.01529 4.68915 R21 4.48708 0.00150 0.00000 0.02184 0.02186 4.50894 R22 2.03211 0.00010 0.00000 -0.00013 -0.00013 2.03197 R23 2.60341 0.00063 0.00000 0.00606 0.00611 2.60952 R24 2.61346 -0.00075 0.00000 0.00417 0.00425 2.61771 R25 2.03307 -0.00019 0.00000 0.00009 0.00048 2.03355 R26 2.02083 -0.00029 0.00000 0.00278 0.00314 2.02397 R27 2.02012 -0.00026 0.00000 0.00318 0.00361 2.02373 R28 2.02852 0.00001 0.00000 0.00190 0.00188 2.03039 A1 2.08274 0.00003 0.00000 -0.00387 -0.00412 2.07863 A2 2.07780 0.00016 0.00000 -0.00144 -0.00194 2.07586 A3 1.52644 -0.00008 0.00000 -0.00597 -0.00591 1.52053 A4 1.96511 -0.00049 0.00000 -0.01510 -0.01512 1.94999 A5 1.55722 -0.00018 0.00000 -0.01021 -0.01002 1.54721 A6 2.10460 -0.00048 0.00000 -0.00348 -0.00382 2.10078 A7 1.67410 0.00015 0.00000 0.00344 0.00339 1.67748 A8 1.89532 -0.00024 0.00000 -0.00788 -0.00796 1.88736 A9 1.96321 -0.00177 0.00000 -0.04070 -0.04098 1.92223 A10 1.06689 -0.00061 0.00000 -0.01189 -0.01219 1.05469 A11 0.99395 -0.00081 0.00000 -0.01855 -0.01861 0.97534 A12 2.11811 -0.00016 0.00000 -0.01014 -0.01121 2.10690 A13 2.09228 -0.00028 0.00000 -0.00646 -0.00804 2.08424 A14 1.46733 -0.00047 0.00000 -0.00304 -0.00288 1.46446 A15 1.76766 -0.00070 0.00000 -0.00368 -0.00396 1.76370 A16 2.20776 -0.00065 0.00000 -0.00147 -0.00159 2.20617 A17 2.03753 -0.00043 0.00000 -0.01062 -0.01323 2.02431 A18 2.19474 0.00165 0.00000 0.04260 0.04265 2.23739 A19 1.39370 0.00180 0.00000 0.04711 0.04759 1.44129 A20 1.40337 0.00210 0.00000 0.04883 0.04916 1.45253 A21 1.33917 0.00162 0.00000 0.04194 0.04259 1.38176 A22 2.02244 0.00142 0.00000 0.04413 0.04411 2.06654 A23 0.86564 -0.00028 0.00000 -0.00455 -0.00482 0.86082 A24 0.89104 -0.00065 0.00000 -0.01344 -0.01381 0.87723 A25 0.76984 -0.00030 0.00000 -0.00292 -0.00319 0.76665 A26 2.09908 -0.00008 0.00000 -0.01021 -0.01143 2.08766 A27 2.09721 -0.00042 0.00000 -0.00678 -0.00725 2.08996 A28 2.13793 0.00157 0.00000 0.03476 0.03489 2.17282 A29 2.01392 -0.00055 0.00000 -0.00953 -0.01032 2.00360 A30 2.07345 0.00134 0.00000 0.03435 0.03425 2.10769 A31 1.36027 0.00154 0.00000 0.03671 0.03664 1.39691 A32 1.76726 -0.00066 0.00000 -0.00655 -0.00670 1.76056 A33 1.49771 -0.00047 0.00000 -0.00449 -0.00444 1.49327 A34 1.54028 -0.00068 0.00000 -0.00898 -0.00893 1.53135 A35 0.77200 -0.00034 0.00000 -0.00401 -0.00427 0.76772 A36 1.94158 -0.00044 0.00000 -0.01149 -0.01148 1.93010 A37 1.70505 -0.00004 0.00000 -0.00764 -0.00793 1.69712 A38 1.52414 0.00002 0.00000 -0.00391 -0.00358 1.52055 A39 1.90899 -0.00046 0.00000 -0.01718 -0.01770 1.89129 A40 2.06822 0.00010 0.00000 0.00050 0.00010 2.06832 A41 2.07319 0.00015 0.00000 0.00061 0.00060 2.07379 A42 2.12582 -0.00057 0.00000 -0.01054 -0.01156 2.11426 A43 0.79850 -0.00073 0.00000 -0.01417 -0.01447 0.78404 A44 2.14720 0.00124 0.00000 0.02899 0.02899 2.17619 A45 1.47984 0.00005 0.00000 0.00738 0.00748 1.48732 A46 1.35044 0.00189 0.00000 0.04441 0.04481 1.39525 A47 1.50492 0.00004 0.00000 0.00108 0.00143 1.50635 A48 2.05921 0.00142 0.00000 0.03776 0.03777 2.09698 A49 2.10465 -0.00035 0.00000 -0.00692 -0.00783 2.09682 A50 2.11614 -0.00038 0.00000 -0.01410 -0.01623 2.09992 A51 2.01217 -0.00041 0.00000 -0.00745 -0.00850 2.00366 A52 1.39394 -0.00139 0.00000 -0.03949 -0.03983 1.35411 A53 0.87221 -0.00054 0.00000 -0.00666 -0.00685 0.86536 A54 1.43610 0.00036 0.00000 0.00737 0.00754 1.44364 A55 2.27150 0.00047 0.00000 0.01295 0.01280 2.28430 A56 1.76510 -0.00012 0.00000 0.00414 0.00409 1.76919 A57 1.56923 -0.00001 0.00000 0.00434 0.00482 1.57405 A58 2.02959 0.00121 0.00000 0.04106 0.04091 2.07050 A59 1.46083 0.00105 0.00000 0.02007 0.01996 1.48079 A60 2.08747 -0.00008 0.00000 -0.00635 -0.00739 2.08008 A61 2.09073 -0.00024 0.00000 -0.00328 -0.00362 2.08711 A62 2.03520 -0.00059 0.00000 -0.01638 -0.01738 2.01782 D1 -0.16744 -0.00207 0.00000 -0.06229 -0.06206 -0.22950 D2 -3.01769 0.00154 0.00000 0.04930 0.04908 -2.96860 D3 2.07794 -0.00044 0.00000 -0.01587 -0.01599 2.06195 D4 1.61002 -0.00011 0.00000 -0.00639 -0.00634 1.60368 D5 1.59883 -0.00008 0.00000 -0.00342 -0.00334 1.59549 D6 -3.10419 -0.00047 0.00000 -0.01281 -0.01262 -3.11680 D7 0.32876 0.00314 0.00000 0.09877 0.09852 0.42728 D8 -0.85880 0.00116 0.00000 0.03360 0.03345 -0.82535 D9 -1.32672 0.00149 0.00000 0.04308 0.04309 -1.28363 D10 -1.33791 0.00151 0.00000 0.04605 0.04609 -1.29181 D11 -2.26333 -0.00159 0.00000 -0.04442 -0.04409 -2.30741 D12 1.16961 0.00202 0.00000 0.06716 0.06705 1.23667 D13 -0.01794 0.00004 0.00000 0.00199 0.00198 -0.01596 D14 -0.48586 0.00037 0.00000 0.01147 0.01163 -0.47424 D15 -0.49705 0.00039 0.00000 0.01444 0.01463 -0.48242 D16 -1.91172 -0.00170 0.00000 -0.04308 -0.04308 -1.95481 D17 1.52122 0.00190 0.00000 0.06850 0.06806 1.58928 D18 0.33366 -0.00007 0.00000 0.00333 0.00298 0.33665 D19 -0.13426 0.00025 0.00000 0.01281 0.01263 -0.12163 D20 -0.14545 0.00028 0.00000 0.01578 0.01563 -0.12982 D21 2.90985 -0.00152 0.00000 -0.02984 -0.02976 2.88009 D22 0.18770 0.00148 0.00000 0.04495 0.04477 0.23247 D23 -1.71758 0.00151 0.00000 0.03484 0.03494 -1.68264 D24 -0.43602 -0.00313 0.00000 -0.07946 -0.07937 -0.51539 D25 3.12502 -0.00013 0.00000 -0.00467 -0.00485 3.12017 D26 1.21974 -0.00010 0.00000 -0.01478 -0.01467 1.20507 D27 -1.62665 -0.00266 0.00000 -0.06404 -0.06360 -1.69025 D28 1.93438 0.00034 0.00000 0.01075 0.01092 1.94531 D29 0.02910 0.00037 0.00000 0.00063 0.00110 0.03020 D30 -3.10351 0.00045 0.00000 0.01549 0.01545 -3.08806 D31 1.07643 0.00064 0.00000 0.02761 0.02711 1.10354 D32 1.12681 0.00077 0.00000 0.02560 0.02549 1.15230 D33 1.59621 0.00057 0.00000 0.02282 0.02257 1.61877 D34 2.44895 0.00023 0.00000 0.00442 0.00416 2.45311 D35 -2.15144 0.00003 0.00000 0.00537 0.00559 -2.14585 D36 1.98861 -0.00015 0.00000 -0.00187 -0.00157 1.98704 D37 -1.64891 0.00015 0.00000 -0.00443 -0.00492 -1.65382 D38 0.03388 -0.00005 0.00000 -0.00347 -0.00348 0.03040 D39 -2.10924 -0.00024 0.00000 -0.01071 -0.01065 -2.11989 D40 -2.55170 0.00011 0.00000 0.00016 -0.00002 -2.55172 D41 -0.86891 -0.00009 0.00000 0.00112 0.00141 -0.86750 D42 -3.01204 -0.00028 0.00000 -0.00612 -0.00575 -3.01779 D43 2.21642 -0.00010 0.00000 -0.01240 -0.01232 2.20410 D44 0.03445 -0.00006 0.00000 -0.00373 -0.00372 0.03072 D45 -1.88957 -0.00007 0.00000 -0.01200 -0.01266 -1.90223 D46 2.21164 -0.00003 0.00000 -0.00334 -0.00406 2.20757 D47 -1.43343 -0.00012 0.00000 -0.00181 -0.00163 -1.43506 D48 2.66778 -0.00008 0.00000 0.00686 0.00697 2.67475 D49 -2.45217 -0.00015 0.00000 -0.00646 -0.00623 -2.45840 D50 1.64904 -0.00011 0.00000 0.00221 0.00237 1.65140 D51 -0.92503 0.00109 0.00000 0.02247 0.02303 -0.90200 D52 -3.08560 -0.00030 0.00000 -0.00319 -0.00294 -3.08854 D53 1.99915 0.00085 0.00000 0.01225 0.01260 2.01174 D54 1.65377 -0.00134 0.00000 -0.02614 -0.02626 1.62751 D55 -0.17839 -0.00210 0.00000 -0.05371 -0.05345 -0.23184 D56 -2.96904 0.00181 0.00000 0.04393 0.04348 -2.92556 D57 -1.29445 0.00055 0.00000 0.03028 0.03001 -1.26444 D58 -3.12661 -0.00021 0.00000 0.00271 0.00282 -3.12379 D59 0.36592 0.00370 0.00000 0.10035 0.09976 0.46568 D60 -0.01800 0.00003 0.00000 0.00203 0.00202 -0.01598 D61 0.41903 -0.00026 0.00000 -0.00192 -0.00210 0.41693 D62 0.84678 -0.00048 0.00000 -0.00466 -0.00491 0.84187 D63 -1.25742 -0.00189 0.00000 -0.05458 -0.05463 -1.31205 D64 2.28989 0.00075 0.00000 0.02127 0.02110 2.31098 D65 -0.39444 0.00035 0.00000 0.00644 0.00669 -0.38775 D66 0.04260 0.00006 0.00000 0.00249 0.00256 0.04516 D67 0.47035 -0.00016 0.00000 -0.00026 -0.00025 0.47010 D68 -1.63385 -0.00158 0.00000 -0.05017 -0.04996 -1.68382 D69 1.91345 0.00106 0.00000 0.02568 0.02576 1.93921 D70 -2.10248 0.00054 0.00000 0.02131 0.02140 -2.08109 D71 -1.66545 0.00024 0.00000 0.01736 0.01727 -1.64818 D72 -1.23770 0.00003 0.00000 0.01461 0.01446 -1.22324 D73 2.94129 -0.00139 0.00000 -0.03530 -0.03525 2.90603 D74 0.20541 0.00125 0.00000 0.04055 0.04047 0.24588 D75 0.84520 -0.00137 0.00000 -0.03528 -0.03511 0.81010 D76 1.28224 -0.00166 0.00000 -0.03923 -0.03923 1.24301 D77 1.70999 -0.00188 0.00000 -0.04198 -0.04204 1.66795 D78 -0.39421 -0.00329 0.00000 -0.09189 -0.09176 -0.48597 D79 -3.13009 -0.00065 0.00000 -0.01605 -0.01604 3.13706 D80 0.88586 -0.00027 0.00000 -0.01104 -0.01063 0.87523 D81 0.50614 0.00033 0.00000 0.00524 0.00550 0.51165 D82 -1.22871 -0.00277 0.00000 -0.06908 -0.06827 -1.29698 D83 2.24634 0.00093 0.00000 0.02351 0.02354 2.26988 Item Value Threshold Converged? Maximum Force 0.006643 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.087639 0.001800 NO RMS Displacement 0.016424 0.001200 NO Predicted change in Energy=-5.842306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157488 1.165722 0.021678 2 1 0 -2.479923 0.776062 0.970157 3 6 0 -1.529416 2.394211 -0.020844 4 1 0 -1.546869 3.048415 0.829480 5 1 0 -1.349776 2.859965 -0.966844 6 6 0 -2.105533 0.314374 -1.070161 7 1 0 -2.023636 0.723821 -2.058057 8 1 0 -2.581321 -0.647984 -1.019081 9 6 0 0.498872 1.010593 -0.967995 10 1 0 0.837290 1.425813 -1.900346 11 6 0 0.430677 1.837727 0.135670 12 1 0 0.905568 2.803212 0.117469 13 1 0 0.291504 1.423869 1.113668 14 6 0 -0.122416 -0.227480 -0.974761 15 1 0 -0.265341 -0.745004 -0.048155 16 1 0 -0.056746 -0.849138 -1.848630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074901 0.000000 3 C 1.380387 2.122251 0.000000 4 H 2.137740 2.460480 1.073005 0.000000 5 H 2.121329 3.061349 1.069633 1.816904 0.000000 6 C 1.385499 2.125141 2.399729 3.375755 2.657420 7 H 2.130373 3.062843 2.680427 3.737500 2.491574 8 H 2.133622 2.448522 3.370152 4.260355 3.718217 9 C 2.838973 3.561553 2.631624 3.401278 2.614896 10 H 3.567985 4.434621 3.173581 3.971020 2.776954 11 C 2.676413 3.208597 2.043560 2.420295 2.330349 12 H 3.474602 4.037073 2.472966 2.565449 2.503104 13 H 2.693815 2.849746 2.354661 2.469722 3.014084 14 C 2.659966 3.216775 3.124559 4.001979 3.322468 15 H 2.689976 2.873148 3.384273 4.099096 3.875022 16 H 3.459888 4.056923 4.003606 4.958190 4.025781 6 7 8 9 10 6 C 0.000000 7 H 1.072516 0.000000 8 H 1.074763 1.808958 0.000000 9 C 2.697792 2.762882 3.498724 0.000000 10 H 3.253415 2.950010 4.094406 1.075274 0.000000 11 C 3.194839 3.475180 4.072387 1.380897 2.116688 12 H 4.083076 4.199644 5.035960 2.134741 2.444068 13 H 3.427225 3.988706 4.134527 2.132397 3.063032 14 C 2.058023 2.386030 2.494995 1.385232 2.123940 15 H 2.356498 3.047746 2.513140 2.124205 3.059225 16 H 2.481390 2.527195 2.664975 2.131391 2.444867 11 12 13 14 15 11 C 0.000000 12 H 1.076111 0.000000 13 H 1.071040 1.808887 0.000000 14 C 2.409159 3.381539 2.694404 0.000000 15 H 2.681181 3.740093 2.522681 1.070914 0.000000 16 H 3.375540 4.258081 3.750072 1.074439 1.815507 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 1.314626 -0.457010 0.288867 2 1 0 1.704797 -0.615768 1.277792 3 6 0 0.528914 -1.434611 -0.287694 4 1 0 0.476851 -2.417989 0.138446 5 1 0 0.270244 -1.358109 -1.322755 6 6 0 1.353696 0.818619 -0.250438 7 1 0 1.198491 0.954013 -1.302992 8 1 0 1.953478 1.577491 0.218060 9 6 0 -1.317303 0.440730 -0.282779 10 1 0 -1.726368 0.571161 -1.268612 11 6 0 -1.336840 -0.821395 0.277165 12 1 0 -1.935483 -1.599102 -0.164212 13 1 0 -1.124489 -0.954197 1.318509 14 6 0 -0.538041 1.451382 0.255924 15 1 0 -0.309302 1.433085 1.301965 16 1 0 -0.538538 2.423128 -0.202473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6185047 4.0375327 2.4877988 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 232.3502092411 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) = -231.615774683 A.U. after 14 cycles Convg = 0.5203D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013845620 0.005064357 -0.003935258 2 1 0.001215961 -0.000389571 0.000413362 3 6 0.009282948 -0.001056971 0.003163153 4 1 -0.004406669 0.002312728 -0.000664407 5 1 -0.008111126 0.005364036 -0.000823927 6 6 0.008251679 -0.000832606 0.001254275 7 1 -0.003809459 0.000849123 -0.000244797 8 1 -0.000217760 -0.000074580 -0.000338849 9 6 0.014278368 -0.007797203 0.001502946 10 1 -0.001212938 0.000252340 -0.000461915 11 6 -0.007130197 0.001938580 -0.000569315 12 1 0.000497114 -0.001272780 -0.000101324 13 1 0.006198299 -0.002391703 0.001050460 14 6 -0.007317623 0.003056854 -0.001190333 15 1 0.005484567 -0.003699208 0.000131491 16 1 0.000842457 -0.001323397 0.000814439 ------------------------------------------------------------------- Cartesian Forces: Max 0.014278368 RMS 0.004610073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004170571 RMS 0.000783630 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 --- -0.02999 0.00344 0.00704 0.00834 0.01091 Eigenvalues --- 0.01185 0.01201 0.01248 0.01368 0.01444 Eigenvalues --- 0.01538 0.01653 0.01803 0.01841 0.02030 Eigenvalues --- 0.02337 0.02707 0.02820 0.03553 0.04123 Eigenvalues --- 0.04409 0.05677 0.06039 0.06687 0.07107 Eigenvalues --- 0.07787 0.08629 0.10376 0.24106 0.25535 Eigenvalues --- 0.27384 0.28536 0.29882 0.30585 0.32158 Eigenvalues --- 0.32872 0.34425 0.38073 0.38985 0.39221 Eigenvalues --- 0.40395 0.44753 Eigenvectors required to have negative eigenvalues: R18 R10 R11 R20 D6 1 -0.32701 0.32418 0.23271 -0.18817 0.17805 R13 D79 D24 D27 A30 1 0.14912 0.14108 -0.13919 -0.13559 0.12993 RFO step: Lambda0=1.164892255D-06 Lambda=-5.26651778D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.01564977 RMS(Int)= 0.00060285 Iteration 2 RMS(Cart)= 0.00035674 RMS(Int)= 0.00044528 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00044528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03127 0.00014 0.00000 0.00062 0.00062 2.03189 R2 2.60855 0.00119 0.00000 0.00885 0.00835 2.61690 R3 2.61821 -0.00001 0.00000 0.00454 0.00470 2.62291 R4 5.09057 0.00154 0.00000 0.07233 0.07240 5.16298 R5 5.02661 0.00103 0.00000 0.02425 0.02411 5.05071 R6 5.08332 0.00271 0.00000 0.10922 0.10937 5.19269 R7 2.02768 0.00010 0.00000 0.00297 0.00317 2.03085 R8 2.02131 -0.00003 0.00000 0.00455 0.00508 2.02640 R9 4.97305 0.00196 0.00000 0.04834 0.04841 5.02146 R10 3.86177 -0.00033 0.00000 -0.03107 -0.03112 3.83065 R11 4.67323 -0.00049 0.00000 -0.02287 -0.02319 4.65004 R12 4.44966 0.00145 0.00000 0.04969 0.04977 4.49944 R13 4.57370 0.00166 0.00000 0.05379 0.05355 4.62725 R14 4.94144 0.00417 0.00000 0.16678 0.16657 5.10801 R15 4.40372 0.00172 0.00000 0.07086 0.07064 4.47436 R16 2.02676 -0.00001 0.00000 0.00134 0.00148 2.02824 R17 2.03101 0.00015 0.00000 0.00146 0.00146 2.03247 R18 3.88910 -0.00092 0.00000 -0.04684 -0.04674 3.84236 R19 4.45314 0.00074 0.00000 0.03802 0.03781 4.49095 R20 4.68915 -0.00001 0.00000 -0.02365 -0.02354 4.66561 R21 4.50894 0.00078 0.00000 0.01051 0.01053 4.51948 R22 2.03197 0.00012 0.00000 0.00022 0.00022 2.03220 R23 2.60952 0.00068 0.00000 0.00845 0.00848 2.61800 R24 2.61771 0.00021 0.00000 0.00452 0.00461 2.62232 R25 2.03355 -0.00033 0.00000 -0.00028 0.00007 2.03362 R26 2.02397 -0.00009 0.00000 0.00342 0.00379 2.02776 R27 2.02373 -0.00014 0.00000 0.00410 0.00459 2.02832 R28 2.03039 0.00009 0.00000 0.00172 0.00167 2.03206 A1 2.07863 -0.00005 0.00000 -0.00727 -0.00757 2.07105 A2 2.07586 0.00001 0.00000 -0.00431 -0.00486 2.07099 A3 1.52053 -0.00006 0.00000 -0.00659 -0.00661 1.51392 A4 1.94999 -0.00032 0.00000 -0.01758 -0.01767 1.93233 A5 1.54721 -0.00013 0.00000 -0.01245 -0.01233 1.53488 A6 2.10078 -0.00021 0.00000 -0.00082 -0.00136 2.09942 A7 1.67748 0.00006 0.00000 0.00009 -0.00002 1.67747 A8 1.88736 -0.00019 0.00000 -0.01164 -0.01171 1.87565 A9 1.92223 -0.00097 0.00000 -0.03708 -0.03726 1.88497 A10 1.05469 -0.00027 0.00000 -0.01115 -0.01138 1.04331 A11 0.97534 -0.00033 0.00000 -0.01514 -0.01512 0.96022 A12 2.10690 -0.00012 0.00000 -0.01423 -0.01532 2.09158 A13 2.08424 -0.00012 0.00000 -0.00715 -0.00904 2.07520 A14 1.46446 -0.00023 0.00000 -0.00022 -0.00003 1.46443 A15 1.76370 -0.00028 0.00000 0.00306 0.00277 1.76647 A16 2.20617 -0.00031 0.00000 0.00515 0.00495 2.21112 A17 2.02431 -0.00052 0.00000 -0.01881 -0.02171 2.00259 A18 2.23739 0.00095 0.00000 0.04021 0.04021 2.27760 A19 1.44129 0.00105 0.00000 0.04772 0.04812 1.48942 A20 1.45253 0.00116 0.00000 0.04108 0.04156 1.49408 A21 1.38176 0.00098 0.00000 0.04162 0.04230 1.42405 A22 2.06654 0.00092 0.00000 0.04772 0.04768 2.11422 A23 0.86082 -0.00016 0.00000 -0.00424 -0.00450 0.85632 A24 0.87723 -0.00034 0.00000 -0.01154 -0.01187 0.86536 A25 0.76665 -0.00019 0.00000 -0.00323 -0.00350 0.76315 A26 2.08766 -0.00017 0.00000 -0.00865 -0.00954 2.07811 A27 2.08996 -0.00020 0.00000 -0.00842 -0.00885 2.08111 A28 2.17282 0.00090 0.00000 0.03269 0.03280 2.20562 A29 2.00360 -0.00035 0.00000 -0.01067 -0.01131 1.99229 A30 2.10769 0.00077 0.00000 0.02477 0.02455 2.13224 A31 1.39691 0.00087 0.00000 0.02614 0.02606 1.42297 A32 1.76056 -0.00032 0.00000 -0.00232 -0.00237 1.75818 A33 1.49327 -0.00024 0.00000 -0.00201 -0.00188 1.49139 A34 1.53135 -0.00036 0.00000 -0.00412 -0.00409 1.52727 A35 0.76772 -0.00019 0.00000 -0.00415 -0.00440 0.76332 A36 1.93010 -0.00025 0.00000 -0.01442 -0.01448 1.91561 A37 1.69712 -0.00009 0.00000 -0.00878 -0.00908 1.68804 A38 1.52055 0.00001 0.00000 -0.00667 -0.00632 1.51423 A39 1.89129 -0.00031 0.00000 -0.01708 -0.01765 1.87364 A40 2.06832 0.00004 0.00000 -0.00147 -0.00201 2.06630 A41 2.07379 0.00000 0.00000 -0.00296 -0.00311 2.07069 A42 2.11426 -0.00031 0.00000 -0.00899 -0.01003 2.10423 A43 0.78404 -0.00043 0.00000 -0.01464 -0.01504 0.76900 A44 2.17619 0.00068 0.00000 0.02699 0.02692 2.20312 A45 1.48732 0.00012 0.00000 0.01243 0.01247 1.49979 A46 1.39525 0.00107 0.00000 0.03845 0.03899 1.43425 A47 1.50635 0.00003 0.00000 -0.00102 -0.00055 1.50580 A48 2.09698 0.00079 0.00000 0.03460 0.03444 2.13142 A49 2.09682 -0.00023 0.00000 -0.00962 -0.01047 2.08634 A50 2.09992 -0.00042 0.00000 -0.01588 -0.01771 2.08221 A51 2.00366 -0.00018 0.00000 -0.00948 -0.01054 1.99312 A52 1.35411 -0.00073 0.00000 -0.04130 -0.04160 1.31251 A53 0.86536 -0.00023 0.00000 -0.00482 -0.00498 0.86038 A54 1.44364 0.00027 0.00000 0.00918 0.00935 1.45299 A55 2.28430 0.00026 0.00000 0.00590 0.00573 2.29003 A56 1.76919 0.00009 0.00000 0.00659 0.00657 1.77576 A57 1.57405 0.00015 0.00000 0.00796 0.00829 1.58234 A58 2.07050 0.00079 0.00000 0.04144 0.04129 2.11179 A59 1.48079 0.00050 0.00000 0.01047 0.01038 1.49118 A60 2.08008 -0.00007 0.00000 -0.00490 -0.00592 2.07416 A61 2.08711 -0.00013 0.00000 -0.00427 -0.00446 2.08266 A62 2.01782 -0.00049 0.00000 -0.01919 -0.01997 1.99784 D1 -0.22950 -0.00131 0.00000 -0.06387 -0.06350 -0.29300 D2 -2.96860 0.00096 0.00000 0.05443 0.05416 -2.91444 D3 2.06195 -0.00035 0.00000 -0.02022 -0.02036 2.04159 D4 1.60368 -0.00018 0.00000 -0.00958 -0.00955 1.59413 D5 1.59549 -0.00012 0.00000 -0.00210 -0.00198 1.59351 D6 -3.11680 -0.00020 0.00000 -0.00784 -0.00751 -3.12432 D7 0.42728 0.00208 0.00000 0.11046 0.11015 0.53743 D8 -0.82535 0.00076 0.00000 0.03580 0.03563 -0.78972 D9 -1.28363 0.00093 0.00000 0.04645 0.04644 -1.23719 D10 -1.29181 0.00100 0.00000 0.05393 0.05401 -1.23780 D11 -2.30741 -0.00093 0.00000 -0.03928 -0.03882 -2.34623 D12 1.23667 0.00135 0.00000 0.07902 0.07884 1.31551 D13 -0.01596 0.00003 0.00000 0.00436 0.00432 -0.01164 D14 -0.47424 0.00020 0.00000 0.01501 0.01513 -0.45910 D15 -0.48242 0.00027 0.00000 0.02249 0.02270 -0.45972 D16 -1.95481 -0.00101 0.00000 -0.03851 -0.03845 -1.99325 D17 1.58928 0.00126 0.00000 0.07979 0.07921 1.66849 D18 0.33665 -0.00005 0.00000 0.00513 0.00470 0.34134 D19 -0.12163 0.00012 0.00000 0.01578 0.01550 -0.10613 D20 -0.12982 0.00018 0.00000 0.02326 0.02308 -0.10674 D21 2.88009 -0.00080 0.00000 -0.01778 -0.01778 2.86232 D22 0.23247 0.00094 0.00000 0.04789 0.04767 0.28014 D23 -1.68264 0.00089 0.00000 0.03399 0.03403 -1.64860 D24 -0.51539 -0.00192 0.00000 -0.07414 -0.07416 -0.58954 D25 3.12017 -0.00019 0.00000 -0.00847 -0.00871 3.11147 D26 1.20507 -0.00024 0.00000 -0.02238 -0.02235 1.18272 D27 -1.69025 -0.00146 0.00000 -0.05046 -0.05013 -1.74038 D28 1.94531 0.00027 0.00000 0.01521 0.01532 1.96063 D29 0.03020 0.00022 0.00000 0.00130 0.00168 0.03189 D30 -3.08806 0.00030 0.00000 0.00978 0.00973 -3.07833 D31 1.10354 0.00045 0.00000 0.02266 0.02233 1.12587 D32 1.15230 0.00055 0.00000 0.02267 0.02262 1.17492 D33 1.61877 0.00040 0.00000 0.01955 0.01934 1.63812 D34 2.45311 0.00009 0.00000 0.00365 0.00355 2.45666 D35 -2.14585 0.00011 0.00000 0.00735 0.00754 -2.13832 D36 1.98704 -0.00007 0.00000 0.00210 0.00232 1.98936 D37 -1.65382 -0.00008 0.00000 -0.01180 -0.01207 -1.66590 D38 0.03040 -0.00005 0.00000 -0.00810 -0.00809 0.02231 D39 -2.11989 -0.00023 0.00000 -0.01335 -0.01331 -2.13320 D40 -2.55172 0.00008 0.00000 0.00113 0.00111 -2.55061 D41 -0.86750 0.00011 0.00000 0.00483 0.00510 -0.86240 D42 -3.01779 -0.00007 0.00000 -0.00042 -0.00012 -3.01791 D43 2.20410 -0.00020 0.00000 -0.02245 -0.02234 2.18176 D44 0.03072 -0.00005 0.00000 -0.00834 -0.00828 0.02244 D45 -1.90223 -0.00017 0.00000 -0.02498 -0.02573 -1.92796 D46 2.20757 -0.00002 0.00000 -0.01088 -0.01167 2.19591 D47 -1.43506 -0.00014 0.00000 -0.00282 -0.00264 -1.43770 D48 2.67475 0.00000 0.00000 0.01129 0.01142 2.68617 D49 -2.45840 -0.00012 0.00000 -0.00599 -0.00574 -2.46415 D50 1.65140 0.00003 0.00000 0.00812 0.00832 1.65972 D51 -0.90200 0.00051 0.00000 0.01569 0.01616 -0.88584 D52 -3.08854 -0.00013 0.00000 -0.00124 -0.00111 -3.08965 D53 2.01174 0.00035 0.00000 0.00702 0.00717 2.01891 D54 1.62751 -0.00073 0.00000 -0.02422 -0.02436 1.60314 D55 -0.23184 -0.00125 0.00000 -0.05568 -0.05531 -0.28716 D56 -2.92556 0.00092 0.00000 0.03617 0.03574 -2.88982 D57 -1.26444 0.00048 0.00000 0.03748 0.03723 -1.22721 D58 -3.12379 -0.00003 0.00000 0.00602 0.00628 -3.11751 D59 0.46568 0.00214 0.00000 0.09787 0.09733 0.56301 D60 -0.01598 0.00003 0.00000 0.00438 0.00434 -0.01164 D61 0.41693 -0.00011 0.00000 0.00031 0.00014 0.41707 D62 0.84187 -0.00021 0.00000 -0.00082 -0.00103 0.84085 D63 -1.31205 -0.00123 0.00000 -0.05424 -0.05431 -1.36635 D64 2.31098 0.00047 0.00000 0.01601 0.01581 2.32679 D65 -0.38775 0.00022 0.00000 0.01000 0.01028 -0.37747 D66 0.04516 0.00009 0.00000 0.00593 0.00609 0.05125 D67 0.47010 -0.00001 0.00000 0.00480 0.00492 0.47502 D68 -1.68382 -0.00104 0.00000 -0.04862 -0.04836 -1.73218 D69 1.93921 0.00066 0.00000 0.02163 0.02175 1.96097 D70 -2.08109 0.00039 0.00000 0.02942 0.02948 -2.05161 D71 -1.64818 0.00026 0.00000 0.02535 0.02529 -1.62289 D72 -1.22324 0.00016 0.00000 0.02422 0.02412 -1.19912 D73 2.90603 -0.00087 0.00000 -0.02920 -0.02917 2.87687 D74 0.24588 0.00083 0.00000 0.04105 0.04095 0.28683 D75 0.81010 -0.00082 0.00000 -0.03226 -0.03211 0.77798 D76 1.24301 -0.00096 0.00000 -0.03633 -0.03631 1.20670 D77 1.66795 -0.00106 0.00000 -0.03747 -0.03748 1.63047 D78 -0.48597 -0.00208 0.00000 -0.09089 -0.09076 -0.57673 D79 3.13706 -0.00038 0.00000 -0.02064 -0.02064 3.11642 D80 0.87523 -0.00004 0.00000 -0.01040 -0.00999 0.86524 D81 0.51165 0.00031 0.00000 0.01310 0.01352 0.52517 D82 -1.29698 -0.00139 0.00000 -0.06170 -0.06083 -1.35781 D83 2.26988 0.00068 0.00000 0.02543 0.02545 2.29532 Item Value Threshold Converged? Maximum Force 0.004171 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.087731 0.001800 NO RMS Displacement 0.015686 0.001200 NO Predicted change in Energy=-3.062142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168727 1.181161 0.013942 2 1 0 -2.483487 0.785274 0.962791 3 6 0 -1.523532 2.406169 -0.013610 4 1 0 -1.582137 3.060633 0.836790 5 1 0 -1.396201 2.903770 -0.954915 6 6 0 -2.082281 0.319893 -1.071067 7 1 0 -2.025862 0.731784 -2.060580 8 1 0 -2.566790 -0.639000 -1.020551 9 6 0 0.514897 0.992221 -0.965714 10 1 0 0.840270 1.408778 -1.902239 11 6 0 0.415668 1.833586 0.130437 12 1 0 0.903539 2.792553 0.109080 13 1 0 0.322816 1.409109 1.111570 14 6 0 -0.129201 -0.236896 -0.972412 15 1 0 -0.235581 -0.770730 -0.047335 16 1 0 -0.057945 -0.864129 -1.842938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075227 0.000000 3 C 1.384804 2.121833 0.000000 4 H 2.133913 2.450627 1.074680 0.000000 5 H 2.121995 3.057420 1.072322 1.808144 0.000000 6 C 1.387984 2.124646 2.404779 3.376643 2.675934 7 H 2.127438 3.058276 2.691837 3.743686 2.517239 8 H 2.131107 2.443182 3.372739 4.255178 3.731730 9 C 2.863086 3.571031 2.657244 3.453245 2.703042 10 H 3.574581 4.432214 3.185792 4.012351 2.852057 11 C 2.668019 3.193254 2.027091 2.448633 2.367732 12 H 3.470513 4.028640 2.460696 2.603846 2.536388 13 H 2.732130 2.878653 2.381000 2.536116 3.075613 14 C 2.672722 3.214421 3.138352 4.032112 3.386647 15 H 2.747851 2.914547 3.428213 4.156229 3.958875 16 H 3.476581 4.059051 4.023585 4.990778 4.095922 6 7 8 9 10 6 C 0.000000 7 H 1.073300 0.000000 8 H 1.075535 1.803694 0.000000 9 C 2.684857 2.778851 3.487217 0.000000 10 H 3.227666 2.949255 4.071711 1.075392 0.000000 11 C 3.158263 3.460576 4.041473 1.385384 2.119557 12 H 4.052397 4.187551 5.009472 2.132469 2.442179 13 H 3.425608 4.004696 4.134067 2.127393 3.057908 14 C 2.033290 2.391604 2.471001 1.387673 2.124311 15 H 2.376507 3.084770 2.529632 2.124767 3.057513 16 H 2.468933 2.543030 2.649775 2.131596 2.444670 11 12 13 14 15 11 C 0.000000 12 H 1.076148 0.000000 13 H 1.073044 1.804479 0.000000 14 C 2.408330 3.378423 2.693813 0.000000 15 H 2.690388 3.744203 2.531120 1.073342 0.000000 16 H 3.375823 4.255132 3.747226 1.075321 1.806784 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 1.394289 -0.156573 0.284236 2 1 0 1.795387 -0.214377 1.280174 3 6 0 0.837253 -1.294605 -0.274580 4 1 0 1.045570 -2.257779 0.154184 5 1 0 0.629691 -1.307064 -1.326548 6 6 0 1.115124 1.093934 -0.249429 7 1 0 0.965864 1.187559 -1.308168 8 1 0 1.534401 1.968792 0.214904 9 6 0 -1.396243 0.144979 -0.280796 10 1 0 -1.804892 0.177650 -1.274982 11 6 0 -1.104430 -1.091750 0.271142 12 1 0 -1.523436 -1.980672 -0.167430 13 1 0 -0.921012 -1.166080 1.325778 14 6 0 -0.844800 1.302451 0.250057 15 1 0 -0.662495 1.351731 1.306655 16 1 0 -1.066232 2.249628 -0.208352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6053720 4.0403512 2.4820226 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 232.0910729911 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) = -231.618771462 A.U. after 14 cycles Convg = 0.3141D-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 -0.006110872 0.001558954 -0.002080935 2 1 0.000581023 -0.000286881 0.000241617 3 6 0.003723123 -0.000164521 0.000946905 4 1 -0.001192672 0.000643530 -0.000042985 5 1 -0.003103239 0.002356944 -0.000070941 6 6 0.002741890 -0.000682860 0.000758421 7 1 -0.001098573 0.000301193 -0.000306017 8 1 -0.000014131 -0.000101030 -0.000147375 9 6 0.005583379 -0.003126268 0.000494054 10 1 -0.000681169 0.000063488 -0.000360506 11 6 -0.002046733 0.001420527 0.000287688 12 1 0.000157662 -0.000557715 -0.000124532 13 1 0.002175215 -0.000575834 0.000395297 14 6 -0.002935424 0.000918053 0.000114056 15 1 0.002016366 -0.001367626 -0.000287720 16 1 0.000204155 -0.000399952 0.000182974 ------------------------------------------------------------------- Cartesian Forces: Max 0.006110872 RMS 0.001801362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001720721 RMS 0.000311857 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02978 0.00340 0.00707 0.00833 0.01075 Eigenvalues --- 0.01178 0.01218 0.01277 0.01361 0.01438 Eigenvalues --- 0.01530 0.01657 0.01793 0.01868 0.02020 Eigenvalues --- 0.02326 0.02692 0.02795 0.03528 0.04071 Eigenvalues --- 0.04378 0.05577 0.05995 0.06637 0.07044 Eigenvalues --- 0.07680 0.08412 0.10225 0.23996 0.25327 Eigenvalues --- 0.27187 0.28313 0.29678 0.30416 0.31984 Eigenvalues --- 0.32690 0.34229 0.37898 0.38980 0.39201 Eigenvalues --- 0.40385 0.44706 Eigenvectors required to have negative eigenvalues: R18 R10 R11 R20 D6 1 -0.32937 0.32524 0.23347 -0.18793 0.17529 R13 D79 D24 D27 A30 1 0.15021 0.13938 -0.13879 -0.13547 0.12953 RFO step: Lambda0=2.308678170D-07 Lambda=-9.98052266D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01143540 RMS(Int)= 0.00025273 Iteration 2 RMS(Cart)= 0.00015237 RMS(Int)= 0.00016408 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03189 0.00015 0.00000 0.00083 0.00083 2.03272 R2 2.61690 0.00113 0.00000 0.00809 0.00804 2.62494 R3 2.62291 0.00012 0.00000 0.00223 0.00230 2.62521 R4 5.16298 0.00099 0.00000 0.06873 0.06859 5.23157 R5 5.05071 0.00037 0.00000 0.01218 0.01218 5.06290 R6 5.19269 0.00101 0.00000 0.06118 0.06118 5.25387 R7 2.03085 0.00019 0.00000 0.00209 0.00219 2.03304 R8 2.02640 0.00004 0.00000 0.00316 0.00348 2.02988 R9 5.02146 0.00077 0.00000 0.02762 0.02750 5.04897 R10 3.83065 -0.00012 0.00000 -0.01750 -0.01758 3.81307 R11 4.65004 -0.00016 0.00000 -0.01137 -0.01145 4.63859 R12 4.49944 0.00041 0.00000 0.02287 0.02290 4.52234 R13 4.62725 0.00041 0.00000 0.01912 0.01913 4.64638 R14 5.10801 0.00172 0.00000 0.11479 0.11459 5.22260 R15 4.47436 0.00065 0.00000 0.04160 0.04154 4.51591 R16 2.02824 0.00017 0.00000 0.00082 0.00080 2.02905 R17 2.03247 0.00009 0.00000 0.00092 0.00092 2.03339 R18 3.84236 -0.00032 0.00000 -0.01930 -0.01918 3.82318 R19 4.49095 0.00018 0.00000 0.02946 0.02939 4.52034 R20 4.66561 -0.00008 0.00000 -0.01953 -0.01945 4.64616 R21 4.51948 0.00027 0.00000 0.00073 0.00076 4.52024 R22 2.03220 0.00013 0.00000 0.00061 0.00061 2.03281 R23 2.61800 0.00069 0.00000 0.00695 0.00710 2.62509 R24 2.62232 0.00044 0.00000 0.00205 0.00211 2.62443 R25 2.03362 -0.00024 0.00000 -0.00059 -0.00045 2.03318 R26 2.02776 -0.00002 0.00000 0.00217 0.00232 2.03008 R27 2.02832 -0.00022 0.00000 0.00260 0.00280 2.03112 R28 2.03206 0.00011 0.00000 0.00090 0.00086 2.03293 A1 2.07105 -0.00004 0.00000 -0.00764 -0.00777 2.06328 A2 2.07099 -0.00008 0.00000 -0.00567 -0.00589 2.06510 A3 1.51392 -0.00002 0.00000 -0.00129 -0.00137 1.51255 A4 1.93233 -0.00016 0.00000 -0.01598 -0.01605 1.91628 A5 1.53488 -0.00005 0.00000 -0.01287 -0.01288 1.52199 A6 2.09942 -0.00002 0.00000 0.00292 0.00261 2.10203 A7 1.67747 -0.00002 0.00000 -0.00053 -0.00066 1.67681 A8 1.87565 -0.00013 0.00000 -0.00919 -0.00927 1.86638 A9 1.88497 -0.00025 0.00000 -0.01782 -0.01782 1.86714 A10 1.04331 -0.00001 0.00000 -0.00597 -0.00599 1.03732 A11 0.96022 0.00002 0.00000 -0.00499 -0.00494 0.95528 A12 2.09158 -0.00002 0.00000 -0.01179 -0.01202 2.07957 A13 2.07520 0.00003 0.00000 -0.00227 -0.00295 2.07225 A14 1.46443 -0.00011 0.00000 -0.00014 -0.00006 1.46437 A15 1.76647 -0.00001 0.00000 0.00869 0.00850 1.77497 A16 2.21112 -0.00006 0.00000 0.00947 0.00917 2.22029 A17 2.00259 -0.00033 0.00000 -0.01614 -0.01715 1.98544 A18 2.27760 0.00029 0.00000 0.01657 0.01642 2.29402 A19 1.48942 0.00029 0.00000 0.02847 0.02861 1.51802 A20 1.49408 0.00027 0.00000 0.00936 0.00969 1.50377 A21 1.42405 0.00031 0.00000 0.01683 0.01713 1.44118 A22 2.11422 0.00036 0.00000 0.02757 0.02730 2.14152 A23 0.85632 0.00000 0.00000 -0.00311 -0.00314 0.85318 A24 0.86536 -0.00005 0.00000 -0.00522 -0.00524 0.86011 A25 0.76315 -0.00006 0.00000 -0.00212 -0.00220 0.76095 A26 2.07811 -0.00013 0.00000 -0.00196 -0.00206 2.07605 A27 2.08111 0.00001 0.00000 -0.00472 -0.00481 2.07630 A28 2.20562 0.00031 0.00000 0.01633 0.01632 2.22194 A29 1.99229 -0.00011 0.00000 -0.00601 -0.00612 1.98617 A30 2.13224 0.00017 0.00000 0.00603 0.00591 2.13816 A31 1.42297 0.00024 0.00000 0.00772 0.00767 1.43064 A32 1.75818 -0.00012 0.00000 -0.00077 -0.00074 1.75745 A33 1.49139 -0.00008 0.00000 0.00042 0.00051 1.49189 A34 1.52727 -0.00016 0.00000 -0.00274 -0.00272 1.52455 A35 0.76332 -0.00009 0.00000 -0.00247 -0.00255 0.76077 A36 1.91561 -0.00010 0.00000 -0.01032 -0.01043 1.90519 A37 1.68804 -0.00002 0.00000 -0.00537 -0.00547 1.68257 A38 1.51423 0.00000 0.00000 -0.00498 -0.00483 1.50941 A39 1.87364 -0.00006 0.00000 -0.00624 -0.00650 1.86714 A40 2.06630 -0.00001 0.00000 -0.00321 -0.00346 2.06284 A41 2.07069 -0.00007 0.00000 -0.00563 -0.00575 2.06494 A42 2.10423 -0.00005 0.00000 -0.00220 -0.00259 2.10164 A43 0.76900 -0.00013 0.00000 -0.00833 -0.00850 0.76050 A44 2.20312 0.00020 0.00000 0.01631 0.01608 2.21919 A45 1.49979 0.00010 0.00000 0.01446 0.01446 1.51425 A46 1.43425 0.00030 0.00000 0.01096 0.01129 1.44554 A47 1.50580 -0.00002 0.00000 -0.00748 -0.00718 1.49862 A48 2.13142 0.00022 0.00000 0.01499 0.01467 2.14609 A49 2.08634 -0.00008 0.00000 -0.00842 -0.00865 2.07769 A50 2.08221 -0.00026 0.00000 -0.00767 -0.00810 2.07411 A51 1.99312 0.00004 0.00000 -0.00664 -0.00704 1.98608 A52 1.31251 -0.00014 0.00000 -0.02807 -0.02819 1.28433 A53 0.86038 -0.00004 0.00000 -0.00144 -0.00146 0.85892 A54 1.45299 0.00015 0.00000 0.00640 0.00642 1.45941 A55 2.29003 0.00004 0.00000 -0.00404 -0.00409 2.28594 A56 1.77576 0.00013 0.00000 0.00228 0.00225 1.77802 A57 1.58234 0.00012 0.00000 0.00117 0.00119 1.58353 A58 2.11179 0.00032 0.00000 0.02531 0.02525 2.13704 A59 1.49118 0.00009 0.00000 -0.00181 -0.00184 1.48934 A60 2.07416 0.00000 0.00000 0.00099 0.00073 2.07489 A61 2.08266 -0.00007 0.00000 -0.00411 -0.00410 2.07855 A62 1.99784 -0.00023 0.00000 -0.01083 -0.01094 1.98691 D1 -0.29300 -0.00046 0.00000 -0.03009 -0.02989 -0.32289 D2 -2.91444 0.00033 0.00000 0.03845 0.03841 -2.87603 D3 2.04159 -0.00019 0.00000 -0.01469 -0.01477 2.02683 D4 1.59413 -0.00018 0.00000 -0.00418 -0.00418 1.58995 D5 1.59351 -0.00009 0.00000 0.00940 0.00952 1.60304 D6 -3.12432 0.00006 0.00000 0.00851 0.00873 -3.11559 D7 0.53743 0.00086 0.00000 0.07704 0.07703 0.61446 D8 -0.78972 0.00033 0.00000 0.02391 0.02385 -0.76587 D9 -1.23719 0.00035 0.00000 0.03442 0.03444 -1.20275 D10 -1.23780 0.00044 0.00000 0.04800 0.04814 -1.18966 D11 -2.34623 -0.00024 0.00000 -0.00729 -0.00706 -2.35329 D12 1.31551 0.00056 0.00000 0.06125 0.06125 1.37676 D13 -0.01164 0.00003 0.00000 0.00812 0.00807 -0.00357 D14 -0.45910 0.00005 0.00000 0.01863 0.01866 -0.44045 D15 -0.45972 0.00013 0.00000 0.03221 0.03236 -0.42736 D16 -1.99325 -0.00031 0.00000 -0.00618 -0.00615 -1.99940 D17 1.66849 0.00049 0.00000 0.06236 0.06215 1.73064 D18 0.34134 -0.00004 0.00000 0.00922 0.00898 0.35032 D19 -0.10613 -0.00002 0.00000 0.01973 0.01956 -0.08656 D20 -0.10674 0.00006 0.00000 0.03331 0.03326 -0.07348 D21 2.86232 -0.00018 0.00000 0.00354 0.00352 2.86584 D22 0.28014 0.00032 0.00000 0.03004 0.02999 0.31013 D23 -1.64860 0.00028 0.00000 0.02464 0.02468 -1.62392 D24 -0.58954 -0.00070 0.00000 -0.03541 -0.03546 -0.62500 D25 3.11147 -0.00020 0.00000 -0.00890 -0.00900 3.10247 D26 1.18272 -0.00024 0.00000 -0.01430 -0.01430 1.16842 D27 -1.74038 -0.00037 0.00000 -0.01065 -0.01062 -1.75099 D28 1.96063 0.00013 0.00000 0.01586 0.01585 1.97648 D29 0.03189 0.00009 0.00000 0.01046 0.01055 0.04243 D30 -3.07833 0.00008 0.00000 -0.00585 -0.00590 -3.08423 D31 1.12587 0.00020 0.00000 0.00265 0.00268 1.12855 D32 1.17492 0.00026 0.00000 0.01050 0.01051 1.18543 D33 1.63812 0.00013 0.00000 0.00870 0.00865 1.64677 D34 2.45666 0.00002 0.00000 0.00333 0.00336 2.46002 D35 -2.13832 0.00006 0.00000 -0.00042 -0.00039 -2.13870 D36 1.98936 -0.00001 0.00000 0.00088 0.00092 1.99028 D37 -1.66590 -0.00010 0.00000 -0.01173 -0.01170 -1.67759 D38 0.02231 -0.00006 0.00000 -0.01548 -0.01544 0.00687 D39 -2.13320 -0.00013 0.00000 -0.01417 -0.01414 -2.14733 D40 -2.55061 0.00012 0.00000 0.00981 0.00984 -2.54077 D41 -0.86240 0.00015 0.00000 0.00606 0.00610 -0.85631 D42 -3.01791 0.00008 0.00000 0.00736 0.00740 -3.01051 D43 2.18176 -0.00020 0.00000 -0.02867 -0.02860 2.15316 D44 0.02244 -0.00006 0.00000 -0.01563 -0.01555 0.00689 D45 -1.92796 -0.00020 0.00000 -0.03762 -0.03792 -1.96588 D46 2.19591 -0.00007 0.00000 -0.02459 -0.02487 2.17103 D47 -1.43770 -0.00011 0.00000 -0.00045 -0.00044 -1.43813 D48 2.68617 0.00003 0.00000 0.01258 0.01261 2.69878 D49 -2.46415 -0.00005 0.00000 -0.00154 -0.00145 -2.46560 D50 1.65972 0.00008 0.00000 0.01149 0.01159 1.67131 D51 -0.88584 0.00001 0.00000 -0.00563 -0.00556 -0.89140 D52 -3.08965 -0.00007 0.00000 -0.00642 -0.00645 -3.09610 D53 2.01891 0.00001 0.00000 0.00370 0.00369 2.02260 D54 1.60314 -0.00020 0.00000 -0.00565 -0.00571 1.59743 D55 -0.28716 -0.00044 0.00000 -0.03292 -0.03273 -0.31989 D56 -2.88982 0.00016 0.00000 0.01549 0.01543 -2.87439 D57 -1.22721 0.00029 0.00000 0.03516 0.03513 -1.19209 D58 -3.11751 0.00005 0.00000 0.00789 0.00811 -3.10941 D59 0.56301 0.00064 0.00000 0.05631 0.05626 0.61928 D60 -0.01164 0.00003 0.00000 0.00811 0.00807 -0.00357 D61 0.41707 -0.00002 0.00000 0.00807 0.00802 0.42510 D62 0.84085 -0.00002 0.00000 0.00722 0.00715 0.84799 D63 -1.36635 -0.00050 0.00000 -0.02481 -0.02487 -1.39122 D64 2.32679 0.00015 0.00000 0.00594 0.00585 2.33265 D65 -0.37747 0.00013 0.00000 0.01483 0.01494 -0.36252 D66 0.05125 0.00008 0.00000 0.01480 0.01490 0.06615 D67 0.47502 0.00008 0.00000 0.01394 0.01402 0.48905 D68 -1.73218 -0.00040 0.00000 -0.01808 -0.01799 -1.75017 D69 1.96097 0.00025 0.00000 0.01267 0.01273 1.97370 D70 -2.05161 0.00019 0.00000 0.02652 0.02654 -2.02507 D71 -1.62289 0.00015 0.00000 0.02648 0.02649 -1.59640 D72 -1.19912 0.00015 0.00000 0.02562 0.02561 -1.17350 D73 2.87687 -0.00033 0.00000 -0.00640 -0.00640 2.87046 D74 0.28683 0.00032 0.00000 0.02435 0.02432 0.31115 D75 0.77798 -0.00028 0.00000 -0.01397 -0.01395 0.76403 D76 1.20670 -0.00033 0.00000 -0.01401 -0.01400 1.19270 D77 1.63047 -0.00033 0.00000 -0.01486 -0.01487 1.61560 D78 -0.57673 -0.00081 0.00000 -0.04689 -0.04689 -0.62362 D79 3.11642 -0.00016 0.00000 -0.01614 -0.01617 3.10025 D80 0.86524 0.00013 0.00000 -0.00596 -0.00600 0.85924 D81 0.52517 0.00025 0.00000 0.02264 0.02284 0.54801 D82 -1.35781 -0.00022 0.00000 -0.02975 -0.02953 -1.38734 D83 2.29532 0.00038 0.00000 0.01670 0.01667 2.31199 Item Value Threshold Converged? Maximum Force 0.001721 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.067916 0.001800 NO RMS Displacement 0.011432 0.001200 NO Predicted change in Energy=-5.397037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.178542 1.188782 0.003907 2 1 0 -2.489273 0.785799 0.951594 3 6 0 -1.519058 2.411267 -0.005487 4 1 0 -1.596855 3.055281 0.852782 5 1 0 -1.424311 2.939710 -0.935863 6 6 0 -2.071291 0.322957 -1.077171 7 1 0 -2.016402 0.733024 -2.067988 8 1 0 -2.562328 -0.633309 -1.029594 9 6 0 0.523667 0.979451 -0.962401 10 1 0 0.833972 1.393625 -1.905447 11 6 0 0.410611 1.836154 0.125252 12 1 0 0.904006 2.791652 0.091028 13 1 0 0.348369 1.415599 1.111820 14 6 0 -0.132624 -0.244481 -0.964558 15 1 0 -0.222857 -0.786807 -0.040987 16 1 0 -0.061640 -0.874528 -1.833638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075667 0.000000 3 C 1.389056 2.121196 0.000000 4 H 2.131376 2.440640 1.075840 0.000000 5 H 2.125508 3.055483 1.074164 1.800661 0.000000 6 C 1.389204 2.122457 2.411329 3.378669 2.699250 7 H 2.127617 3.056840 2.705137 3.754969 2.549852 8 H 2.129655 2.438095 3.377373 4.252196 3.751044 9 C 2.877413 3.574729 2.671799 3.478588 2.763682 10 H 3.572511 4.424489 3.190955 4.034581 2.903501 11 C 2.671615 3.193026 2.017788 2.458757 2.389715 12 H 3.475469 4.034645 2.454637 2.627560 2.549017 13 H 2.768429 2.911106 2.393118 2.557255 3.107784 14 C 2.679169 3.207321 3.145634 4.041673 3.436328 15 H 2.780228 2.931714 3.450953 4.177120 4.016370 16 H 3.480675 4.050631 4.032698 5.001713 4.148649 6 7 8 9 10 6 C 0.000000 7 H 1.073725 0.000000 8 H 1.076022 1.800878 0.000000 9 C 2.679172 2.781187 3.482653 0.000000 10 H 3.205140 2.930435 4.050979 1.075716 0.000000 11 C 3.145699 3.452186 4.033643 1.389140 2.121039 12 H 4.038754 4.174696 5.000162 2.130362 2.438298 13 H 3.440974 4.021099 4.154014 2.126817 3.056174 14 C 2.023140 2.392006 2.461478 1.388788 2.122021 15 H 2.392061 3.104097 2.544411 2.127433 3.057349 16 H 2.458640 2.541700 2.637824 2.130464 2.439630 11 12 13 14 15 11 C 0.000000 12 H 1.075912 0.000000 13 H 1.074271 1.801185 0.000000 14 C 2.410774 3.377420 2.701586 0.000000 15 H 2.703487 3.754013 2.550658 1.074822 0.000000 16 H 3.377583 4.251786 3.753467 1.075778 1.802022 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 1.411275 -0.004216 0.278902 2 1 0 1.805489 -0.010469 1.279710 3 6 0 0.972470 -1.206181 -0.261661 4 1 0 1.299636 -2.130425 0.181246 5 1 0 0.811905 -1.267419 -1.321990 6 6 0 0.981088 1.205115 -0.252458 7 1 0 0.829375 1.282355 -1.312601 8 1 0 1.306975 2.121683 0.207461 9 6 0 -1.411553 -0.000095 -0.278887 10 1 0 -1.802709 -0.005505 -1.280952 11 6 0 -0.976138 -1.203174 0.262154 12 1 0 -1.302198 -2.125599 -0.185511 13 1 0 -0.819741 -1.267778 1.323014 14 6 0 -0.978034 1.207579 0.252447 15 1 0 -0.825310 1.282857 1.313697 16 1 0 -1.298074 2.126131 -0.207049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936701 4.0353886 2.4739009 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 231.8159207694 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) = -231.619309070 A.U. after 14 cycles Convg = 0.1827D-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 -0.000778906 -0.000461593 -0.000723260 2 1 0.000013848 -0.000175848 0.000020957 3 6 0.000719328 0.000341908 -0.000238408 4 1 0.000195715 -0.000206228 0.000295935 5 1 -0.000183470 0.000240883 -0.000000762 6 6 -0.000576153 0.000157308 0.000849913 7 1 0.000081417 0.000257088 -0.000241041 8 1 0.000182751 -0.000087385 -0.000004596 9 6 0.000231733 -0.000839977 -0.000155048 10 1 -0.000029700 -0.000077417 -0.000111336 11 6 -0.000371889 0.000758363 0.000419947 12 1 0.000036212 0.000068403 -0.000062563 13 1 0.000074645 0.000038296 0.000007396 14 6 0.000236068 -0.000184961 0.000455704 15 1 0.000104798 0.000225618 -0.000411892 16 1 0.000063603 -0.000054458 -0.000100947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849913 RMS 0.000348578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000514838 RMS 0.000097600 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02972 0.00314 0.00714 0.00835 0.01063 Eigenvalues --- 0.01174 0.01198 0.01294 0.01358 0.01434 Eigenvalues --- 0.01522 0.01674 0.01787 0.01883 0.02016 Eigenvalues --- 0.02320 0.02681 0.02779 0.03511 0.04037 Eigenvalues --- 0.04357 0.05515 0.05964 0.06595 0.06997 Eigenvalues --- 0.07614 0.08317 0.10132 0.23907 0.25192 Eigenvalues --- 0.27082 0.28144 0.29539 0.30326 0.31874 Eigenvalues --- 0.32601 0.34105 0.37812 0.38977 0.39191 Eigenvalues --- 0.40380 0.44661 Eigenvectors required to have negative eigenvalues: R18 R10 R11 R20 D6 1 -0.32816 0.32777 0.23487 -0.18469 0.17192 R13 D79 D24 D27 A30 1 0.14920 0.14000 -0.13532 -0.13500 0.12837 RFO step: Lambda0=5.086283457D-06 Lambda=-3.40472903D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00481000 RMS(Int)= 0.00002914 Iteration 2 RMS(Cart)= 0.00001680 RMS(Int)= 0.00001701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 0.00008 0.00000 0.00031 0.00031 2.03303 R2 2.62494 0.00051 0.00000 0.00116 0.00119 2.62613 R3 2.62521 -0.00040 0.00000 -0.00033 -0.00031 2.62490 R4 5.23157 0.00025 0.00000 0.01759 0.01756 5.24914 R5 5.06290 0.00000 0.00000 -0.00096 -0.00097 5.06192 R6 5.25387 -0.00005 0.00000 -0.00190 -0.00190 5.25197 R7 2.03304 0.00017 0.00000 0.00026 0.00028 2.03332 R8 2.02988 0.00002 0.00000 0.00006 0.00007 2.02995 R9 5.04897 0.00010 0.00000 0.00760 0.00757 5.05654 R10 3.81307 -0.00013 0.00000 0.00233 0.00231 3.81538 R11 4.63859 -0.00004 0.00000 0.00251 0.00250 4.64109 R12 4.52234 -0.00008 0.00000 -0.00025 -0.00024 4.52210 R13 4.64638 -0.00016 0.00000 -0.00542 -0.00541 4.64096 R14 5.22260 0.00022 0.00000 0.02131 0.02131 5.24391 R15 4.51591 -0.00002 0.00000 0.00204 0.00204 4.51795 R16 2.02905 0.00024 0.00000 0.00108 0.00109 2.03013 R17 2.03339 -0.00001 0.00000 -0.00008 -0.00008 2.03331 R18 3.82318 0.00015 0.00000 -0.00049 -0.00049 3.82269 R19 4.52034 -0.00007 0.00000 0.00433 0.00433 4.52467 R20 4.64616 0.00018 0.00000 0.00107 0.00108 4.64723 R21 4.52024 0.00014 0.00000 0.00398 0.00399 4.52422 R22 2.03281 0.00006 0.00000 0.00030 0.00030 2.03310 R23 2.62509 0.00047 0.00000 0.00096 0.00099 2.62608 R24 2.62443 -0.00015 0.00000 0.00013 0.00013 2.62456 R25 2.03318 0.00007 0.00000 -0.00012 -0.00009 2.03309 R26 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R27 2.03112 -0.00035 0.00000 -0.00077 -0.00077 2.03035 R28 2.03293 0.00000 0.00000 0.00030 0.00030 2.03322 A1 2.06328 0.00004 0.00000 -0.00081 -0.00081 2.06247 A2 2.06510 -0.00008 0.00000 -0.00186 -0.00186 2.06324 A3 1.51255 0.00003 0.00000 0.00215 0.00215 1.51470 A4 1.91628 -0.00004 0.00000 -0.00627 -0.00627 1.91001 A5 1.52199 0.00002 0.00000 -0.00617 -0.00617 1.51582 A6 2.10203 0.00001 0.00000 0.00090 0.00089 2.10292 A7 1.67681 -0.00006 0.00000 0.00149 0.00147 1.67828 A8 1.86638 -0.00011 0.00000 -0.00100 -0.00102 1.86536 A9 1.86714 0.00005 0.00000 -0.00087 -0.00089 1.86625 A10 1.03732 0.00003 0.00000 -0.00050 -0.00049 1.03683 A11 0.95528 0.00003 0.00000 0.00052 0.00052 0.95581 A12 2.07957 -0.00001 0.00000 -0.00164 -0.00165 2.07792 A13 2.07225 0.00000 0.00000 0.00245 0.00246 2.07471 A14 1.46437 -0.00007 0.00000 -0.00148 -0.00149 1.46288 A15 1.77497 0.00004 0.00000 0.00307 0.00304 1.77800 A16 2.22029 0.00005 0.00000 0.00261 0.00254 2.22283 A17 1.98544 0.00001 0.00000 0.00007 0.00007 1.98551 A18 2.29402 0.00001 0.00000 -0.00586 -0.00590 2.28812 A19 1.51802 -0.00005 0.00000 0.00096 0.00101 1.51903 A20 1.50377 -0.00009 0.00000 -0.00978 -0.00976 1.49401 A21 1.44118 -0.00001 0.00000 -0.00542 -0.00540 1.43579 A22 2.14152 0.00005 0.00000 -0.00091 -0.00097 2.14055 A23 0.85318 0.00011 0.00000 -0.00118 -0.00116 0.85203 A24 0.86011 0.00006 0.00000 -0.00065 -0.00064 0.85948 A25 0.76095 0.00005 0.00000 -0.00024 -0.00024 0.76072 A26 2.07605 -0.00008 0.00000 -0.00082 -0.00081 2.07524 A27 2.07630 0.00007 0.00000 0.00159 0.00158 2.07788 A28 2.22194 0.00005 0.00000 -0.00014 -0.00016 2.22178 A29 1.98617 0.00005 0.00000 0.00036 0.00036 1.98654 A30 2.13816 -0.00014 0.00000 0.00193 0.00192 2.14007 A31 1.43064 -0.00003 0.00000 0.00431 0.00432 1.43496 A32 1.75745 -0.00008 0.00000 -0.00415 -0.00414 1.75331 A33 1.49189 -0.00001 0.00000 -0.00092 -0.00092 1.49098 A34 1.52455 -0.00008 0.00000 -0.00596 -0.00595 1.51860 A35 0.76077 -0.00007 0.00000 -0.00059 -0.00059 0.76018 A36 1.90519 -0.00001 0.00000 0.00304 0.00303 1.90822 A37 1.68257 0.00006 0.00000 -0.00173 -0.00173 1.68084 A38 1.50941 -0.00001 0.00000 0.00415 0.00416 1.51356 A39 1.86714 0.00007 0.00000 0.00089 0.00087 1.86801 A40 2.06284 -0.00003 0.00000 0.00008 0.00009 2.06294 A41 2.06494 -0.00004 0.00000 -0.00191 -0.00191 2.06302 A42 2.10164 0.00005 0.00000 0.00121 0.00119 2.10283 A43 0.76050 0.00006 0.00000 0.00043 0.00044 0.76094 A44 2.21919 0.00001 0.00000 0.00344 0.00337 2.22256 A45 1.51425 0.00003 0.00000 0.00485 0.00488 1.51913 A46 1.44554 -0.00001 0.00000 -0.00711 -0.00709 1.43844 A47 1.49862 -0.00003 0.00000 -0.00527 -0.00526 1.49336 A48 2.14609 0.00004 0.00000 -0.00253 -0.00257 2.14351 A49 2.07769 0.00002 0.00000 -0.00114 -0.00114 2.07656 A50 2.07411 -0.00012 0.00000 0.00022 0.00024 2.07435 A51 1.98608 0.00010 0.00000 0.00004 0.00002 1.98610 A52 1.28433 0.00004 0.00000 -0.00370 -0.00373 1.28060 A53 0.85892 -0.00007 0.00000 -0.00024 -0.00024 0.85868 A54 1.45941 0.00007 0.00000 0.00178 0.00177 1.46118 A55 2.28594 -0.00007 0.00000 0.00104 0.00104 2.28698 A56 1.77802 0.00002 0.00000 -0.00153 -0.00156 1.77646 A57 1.58353 -0.00004 0.00000 -0.00452 -0.00453 1.57899 A58 2.13704 0.00004 0.00000 0.00324 0.00324 2.14028 A59 1.48934 0.00002 0.00000 0.00312 0.00313 1.49247 A60 2.07489 0.00000 0.00000 0.00072 0.00072 2.07561 A61 2.07855 -0.00004 0.00000 -0.00169 -0.00169 2.07686 A62 1.98691 0.00002 0.00000 -0.00018 -0.00018 1.98672 D1 -0.32289 -0.00001 0.00000 0.00577 0.00578 -0.31711 D2 -2.87603 -0.00001 0.00000 0.00412 0.00412 -2.87191 D3 2.02683 -0.00004 0.00000 -0.00300 -0.00301 2.02382 D4 1.58995 -0.00009 0.00000 0.00142 0.00142 1.59137 D5 1.60304 -0.00004 0.00000 0.00786 0.00787 1.61091 D6 -3.11559 0.00009 0.00000 0.01181 0.01182 -3.10376 D7 0.61446 0.00008 0.00000 0.01016 0.01017 0.62463 D8 -0.76587 0.00005 0.00000 0.00303 0.00303 -0.76284 D9 -1.20275 0.00000 0.00000 0.00745 0.00746 -1.19529 D10 -1.18966 0.00006 0.00000 0.01390 0.01392 -1.17575 D11 -2.35329 0.00007 0.00000 0.01262 0.01264 -2.34065 D12 1.37676 0.00006 0.00000 0.01097 0.01099 1.38774 D13 -0.00357 0.00003 0.00000 0.00385 0.00385 0.00028 D14 -0.44045 -0.00002 0.00000 0.00827 0.00828 -0.43217 D15 -0.42736 0.00004 0.00000 0.01472 0.01473 -0.41263 D16 -1.99940 0.00001 0.00000 0.01399 0.01400 -1.98541 D17 1.73064 0.00001 0.00000 0.01234 0.01234 1.74299 D18 0.35032 -0.00002 0.00000 0.00522 0.00520 0.35552 D19 -0.08656 -0.00007 0.00000 0.00964 0.00963 -0.07693 D20 -0.07348 -0.00002 0.00000 0.01608 0.01609 -0.05739 D21 2.86584 0.00005 0.00000 0.00505 0.00505 2.87089 D22 0.31013 -0.00005 0.00000 0.00285 0.00285 0.31298 D23 -1.62392 -0.00004 0.00000 0.01049 0.01050 -1.61342 D24 -0.62500 -0.00002 0.00000 -0.00079 -0.00079 -0.62580 D25 3.10247 -0.00012 0.00000 -0.00299 -0.00299 3.09948 D26 1.16842 -0.00011 0.00000 0.00465 0.00465 1.17307 D27 -1.75099 0.00008 0.00000 0.00644 0.00644 -1.74456 D28 1.97648 -0.00002 0.00000 0.00425 0.00424 1.98071 D29 0.04243 0.00000 0.00000 0.01189 0.01188 0.05431 D30 -3.08423 -0.00003 0.00000 -0.00866 -0.00866 -3.09289 D31 1.12855 0.00005 0.00000 -0.00730 -0.00730 1.12125 D32 1.18543 0.00005 0.00000 0.00022 0.00022 1.18565 D33 1.64677 -0.00004 0.00000 0.00044 0.00043 1.64721 D34 2.46002 0.00005 0.00000 0.00259 0.00259 2.46261 D35 -2.13870 -0.00006 0.00000 -0.00497 -0.00498 -2.14368 D36 1.99028 -0.00005 0.00000 -0.00479 -0.00479 1.98549 D37 -1.67759 0.00005 0.00000 0.00016 0.00016 -1.67743 D38 0.00687 -0.00006 0.00000 -0.00740 -0.00741 -0.00054 D39 -2.14733 -0.00005 0.00000 -0.00722 -0.00721 -2.15455 D40 -2.54077 0.00013 0.00000 0.00960 0.00960 -2.53117 D41 -0.85631 0.00002 0.00000 0.00204 0.00203 -0.85428 D42 -3.01051 0.00003 0.00000 0.00223 0.00222 -3.00829 D43 2.15316 -0.00008 0.00000 -0.00932 -0.00933 2.14384 D44 0.00689 -0.00006 0.00000 -0.00743 -0.00743 -0.00054 D45 -1.96588 -0.00015 0.00000 -0.01584 -0.01581 -1.98168 D46 2.17103 -0.00013 0.00000 -0.01395 -0.01391 2.15712 D47 -1.43813 -0.00001 0.00000 0.00277 0.00275 -1.43539 D48 2.69878 0.00001 0.00000 0.00465 0.00464 2.70342 D49 -2.46560 0.00000 0.00000 0.00221 0.00221 -2.46339 D50 1.67131 0.00002 0.00000 0.00410 0.00410 1.67542 D51 -0.89140 -0.00006 0.00000 -0.01020 -0.01021 -0.90161 D52 -3.09610 -0.00007 0.00000 -0.00801 -0.00801 -3.10411 D53 2.02260 0.00003 0.00000 0.00580 0.00580 2.02840 D54 1.59743 0.00005 0.00000 0.01116 0.01118 1.60861 D55 -0.31989 -0.00002 0.00000 0.00195 0.00195 -0.31794 D56 -2.87439 -0.00006 0.00000 0.00355 0.00355 -2.87084 D57 -1.19209 0.00009 0.00000 0.01352 0.01355 -1.17854 D58 -3.10941 0.00002 0.00000 0.00431 0.00432 -3.10508 D59 0.61928 -0.00002 0.00000 0.00591 0.00592 0.62520 D60 -0.00357 0.00003 0.00000 0.00386 0.00385 0.00028 D61 0.42510 -0.00005 0.00000 0.00638 0.00638 0.43147 D62 0.84799 -0.00002 0.00000 0.00453 0.00452 0.85251 D63 -1.39122 -0.00005 0.00000 0.00345 0.00345 -1.38778 D64 2.33265 -0.00002 0.00000 0.00565 0.00564 2.33828 D65 -0.36252 0.00004 0.00000 0.00684 0.00685 -0.35567 D66 0.06615 -0.00003 0.00000 0.00937 0.00937 0.07552 D67 0.48905 -0.00001 0.00000 0.00752 0.00751 0.49656 D68 -1.75017 -0.00003 0.00000 0.00643 0.00644 -1.74373 D69 1.97370 -0.00001 0.00000 0.00863 0.00863 1.98233 D70 -2.02507 0.00003 0.00000 0.00208 0.00209 -2.02299 D71 -1.59640 -0.00005 0.00000 0.00460 0.00461 -1.59179 D72 -1.17350 -0.00003 0.00000 0.00275 0.00275 -1.17075 D73 2.87046 -0.00005 0.00000 0.00167 0.00168 2.87214 D74 0.31115 -0.00003 0.00000 0.00387 0.00387 0.31502 D75 0.76403 -0.00001 0.00000 0.00011 0.00011 0.76414 D76 1.19270 -0.00009 0.00000 0.00264 0.00263 1.19533 D77 1.61560 -0.00007 0.00000 0.00079 0.00077 1.61637 D78 -0.62362 -0.00009 0.00000 -0.00030 -0.00030 -0.62391 D79 3.10025 -0.00006 0.00000 0.00191 0.00190 3.10215 D80 0.85924 0.00012 0.00000 -0.00082 -0.00089 0.85835 D81 0.54801 0.00007 0.00000 0.00968 0.00966 0.55767 D82 -1.38734 0.00014 0.00000 -0.00063 -0.00064 -1.38799 D83 2.31199 0.00013 0.00000 0.00128 0.00125 2.31325 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.021423 0.001800 NO RMS Displacement 0.004811 0.001200 NO Predicted change in Energy=-1.458235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.181516 1.188456 0.001182 2 1 0 -2.491536 0.780874 0.947320 3 6 0 -1.520819 2.411038 -0.001660 4 1 0 -1.594122 3.046659 0.863417 5 1 0 -1.428429 2.948539 -0.927117 6 6 0 -2.070711 0.324989 -1.081210 7 1 0 -2.012001 0.738166 -2.071138 8 1 0 -2.560071 -0.632305 -1.038200 9 6 0 0.523495 0.976447 -0.962208 10 1 0 0.832478 1.385695 -1.908014 11 6 0 0.411591 1.839169 0.121467 12 1 0 0.903567 2.795042 0.079692 13 1 0 0.354083 1.424170 1.110651 14 6 0 -0.134143 -0.246842 -0.959742 15 1 0 -0.225671 -0.785742 -0.034770 16 1 0 -0.060750 -0.880179 -1.826421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075831 0.000000 3 C 1.389689 2.121389 0.000000 4 H 2.131056 2.438478 1.075986 0.000000 5 H 2.127620 3.056547 1.074203 1.800859 0.000000 6 C 1.389038 2.121286 2.412345 3.378787 2.705417 7 H 2.127441 3.056610 2.706011 3.757044 2.556381 8 H 2.130444 2.438044 3.378816 4.252527 3.757046 9 C 2.879262 3.574208 2.675803 3.478935 2.774957 10 H 3.573247 4.423552 3.197424 4.040795 2.918277 11 C 2.676209 3.198463 2.019010 2.455892 2.390796 12 H 3.479227 4.041829 2.455957 2.629827 2.544687 13 H 2.777723 2.921995 2.392990 2.547371 3.107016 14 C 2.678655 3.201623 3.147240 4.037648 3.447709 15 H 2.779222 2.924539 3.449334 4.167336 4.023401 16 H 3.480953 4.044930 4.036542 5.000652 4.163938 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.075981 1.801536 0.000000 9 C 2.677399 2.777632 3.478827 0.000000 10 H 3.199564 2.921808 4.042065 1.075873 0.000000 11 C 3.146584 3.448698 4.035317 1.389663 2.121692 12 H 4.036730 4.166215 4.999318 2.130094 2.437681 13 H 3.448490 4.024020 4.164006 2.127417 3.056580 14 C 2.022880 2.394116 2.457614 1.388859 2.121026 15 H 2.394354 3.108064 2.545552 2.127605 3.056773 16 H 2.459210 2.546823 2.632364 2.129617 2.436945 11 12 13 14 15 11 C 0.000000 12 H 1.075863 0.000000 13 H 1.074252 1.801139 0.000000 14 C 2.412111 3.377917 2.705028 0.000000 15 H 2.705673 3.756367 2.555741 1.074414 0.000000 16 H 3.378199 4.250933 3.756129 1.075935 1.801703 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 1.412952 0.004746 0.277769 2 1 0 1.804629 0.005313 1.279767 3 6 0 0.980474 -1.202863 -0.256907 4 1 0 1.307186 -2.122147 0.196882 5 1 0 0.825757 -1.274772 -1.317475 6 6 0 0.973976 1.209473 -0.256420 7 1 0 0.819729 1.281602 -1.317139 8 1 0 1.292383 2.130353 0.200013 9 6 0 -1.412085 -0.004897 -0.278310 10 1 0 -1.802414 -0.006813 -1.280878 11 6 0 -0.971952 -1.209301 0.257281 12 1 0 -1.292932 -2.130109 -0.197212 13 1 0 -0.819310 -1.279800 1.318294 14 6 0 -0.982762 1.202786 0.256585 15 1 0 -0.829201 1.275922 1.317450 16 1 0 -1.309442 2.120791 -0.199685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904542 4.0326668 2.4714560 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 231.7461447297 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) = -231.619322945 A.U. after 11 cycles Convg = 0.2066D-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 0.000048420 -0.000285092 -0.000182643 2 1 -0.000012483 -0.000034013 -0.000008920 3 6 0.000619159 0.000046054 -0.000017227 4 1 -0.000099205 -0.000082666 0.000063621 5 1 -0.000127085 0.000009897 -0.000078864 6 6 -0.000375700 0.000165022 0.000178745 7 1 0.000119736 -0.000028184 0.000074636 8 1 -0.000089332 0.000055215 0.000034773 9 6 -0.000068706 -0.000299437 0.000057957 10 1 0.000021435 -0.000015489 0.000031313 11 6 -0.000350791 0.000185148 0.000006099 12 1 0.000039394 0.000115397 -0.000002394 13 1 -0.000032151 -0.000023320 0.000009397 14 6 0.000468865 0.000077243 -0.000027252 15 1 -0.000070708 0.000152805 -0.000107973 16 1 -0.000090849 -0.000038582 -0.000031271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619159 RMS 0.000166534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218049 RMS 0.000042133 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02898 0.00246 0.00709 0.00845 0.01039 Eigenvalues --- 0.01173 0.01210 0.01294 0.01362 0.01431 Eigenvalues --- 0.01519 0.01675 0.01800 0.01895 0.02018 Eigenvalues --- 0.02334 0.02688 0.02781 0.03502 0.04034 Eigenvalues --- 0.04353 0.05512 0.05961 0.06591 0.06992 Eigenvalues --- 0.07616 0.08313 0.10124 0.23882 0.25173 Eigenvalues --- 0.27074 0.28127 0.29519 0.30324 0.31876 Eigenvalues --- 0.32590 0.34099 0.37808 0.38977 0.39190 Eigenvalues --- 0.40381 0.44655 Eigenvectors required to have negative eigenvalues: R10 R18 R11 R20 R13 1 0.32891 -0.32847 0.23523 -0.18445 0.15603 D6 D27 D79 D24 D59 1 0.15499 -0.14775 0.13848 -0.13454 -0.13413 RFO step: Lambda0=5.097505660D-06 Lambda=-2.23939539D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059892 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00001 0.00000 0.00002 0.00002 2.03304 R2 2.62613 0.00008 0.00000 -0.00092 -0.00092 2.62521 R3 2.62490 -0.00022 0.00000 0.00065 0.00065 2.62556 R4 5.24914 0.00001 0.00000 -0.00150 -0.00150 5.24763 R5 5.06192 -0.00003 0.00000 -0.00196 -0.00196 5.05996 R6 5.25197 -0.00009 0.00000 -0.00158 -0.00158 5.25039 R7 2.03332 0.00003 0.00000 0.00000 0.00000 2.03332 R8 2.02995 0.00002 0.00000 0.00005 0.00005 2.03000 R9 5.05654 -0.00003 0.00000 0.00166 0.00166 5.05820 R10 3.81538 -0.00011 0.00000 0.00490 0.00490 3.82028 R11 4.64109 -0.00004 0.00000 0.00426 0.00426 4.64534 R12 4.52210 -0.00006 0.00000 -0.00084 -0.00084 4.52126 R13 4.64096 -0.00005 0.00000 0.00257 0.00257 4.64353 R14 5.24391 0.00003 0.00000 0.00084 0.00084 5.24475 R15 4.51795 -0.00001 0.00000 0.00300 0.00300 4.52095 R16 2.03013 -0.00003 0.00000 -0.00014 -0.00014 2.03000 R17 2.03331 -0.00001 0.00000 -0.00003 -0.00003 2.03328 R18 3.82269 0.00013 0.00000 -0.00411 -0.00411 3.81857 R19 4.52467 0.00000 0.00000 -0.00259 -0.00259 4.52209 R20 4.64723 0.00009 0.00000 -0.00280 -0.00280 4.64443 R21 4.52422 -0.00001 0.00000 -0.00252 -0.00252 4.52170 R22 2.03310 -0.00003 0.00000 -0.00003 -0.00003 2.03307 R23 2.62608 0.00010 0.00000 -0.00124 -0.00124 2.62485 R24 2.62456 -0.00015 0.00000 0.00085 0.00085 2.62541 R25 2.03309 0.00012 0.00000 0.00010 0.00010 2.03319 R26 2.03004 0.00002 0.00000 -0.00023 -0.00023 2.02981 R27 2.03035 -0.00010 0.00000 -0.00025 -0.00025 2.03009 R28 2.03322 0.00000 0.00000 0.00005 0.00005 2.03327 A1 2.06247 0.00001 0.00000 0.00066 0.00066 2.06313 A2 2.06324 -0.00002 0.00000 -0.00048 -0.00048 2.06276 A3 1.51470 0.00000 0.00000 0.00047 0.00047 1.51517 A4 1.91001 0.00000 0.00000 -0.00021 -0.00021 1.90980 A5 1.51582 0.00002 0.00000 -0.00026 -0.00026 1.51556 A6 2.10292 0.00001 0.00000 -0.00015 -0.00015 2.10276 A7 1.67828 -0.00003 0.00000 0.00074 0.00074 1.67902 A8 1.86536 -0.00004 0.00000 0.00056 0.00056 1.86592 A9 1.86625 0.00004 0.00000 -0.00035 -0.00035 1.86590 A10 1.03683 0.00000 0.00000 0.00057 0.00057 1.03740 A11 0.95581 0.00000 0.00000 0.00034 0.00034 0.95614 A12 2.07792 -0.00004 0.00000 0.00001 0.00001 2.07793 A13 2.07471 -0.00006 0.00000 0.00008 0.00008 2.07478 A14 1.46288 -0.00002 0.00000 -0.00030 -0.00030 1.46258 A15 1.77800 0.00001 0.00000 -0.00025 -0.00025 1.77776 A16 2.22283 0.00004 0.00000 -0.00065 -0.00065 2.22218 A17 1.98551 0.00005 0.00000 0.00115 0.00115 1.98667 A18 2.28812 0.00005 0.00000 -0.00151 -0.00152 2.28661 A19 1.51903 0.00002 0.00000 -0.00056 -0.00056 1.51847 A20 1.49401 0.00001 0.00000 -0.00151 -0.00151 1.49250 A21 1.43579 0.00004 0.00000 -0.00055 -0.00055 1.43523 A22 2.14055 0.00006 0.00000 -0.00063 -0.00064 2.13991 A23 0.85203 0.00005 0.00000 -0.00053 -0.00053 0.85149 A24 0.85948 0.00002 0.00000 -0.00021 -0.00021 0.85926 A25 0.76072 0.00004 0.00000 -0.00020 -0.00021 0.76051 A26 2.07524 0.00002 0.00000 -0.00044 -0.00044 2.07480 A27 2.07788 -0.00004 0.00000 -0.00107 -0.00107 2.07681 A28 2.22178 -0.00001 0.00000 0.00086 0.00086 2.22263 A29 1.98654 0.00003 0.00000 -0.00003 -0.00004 1.98650 A30 2.14007 -0.00009 0.00000 0.00096 0.00096 2.14104 A31 1.43496 -0.00005 0.00000 0.00085 0.00085 1.43581 A32 1.75331 0.00005 0.00000 0.00150 0.00150 1.75481 A33 1.49098 0.00005 0.00000 0.00143 0.00143 1.49241 A34 1.51860 0.00005 0.00000 0.00111 0.00111 1.51971 A35 0.76018 -0.00003 0.00000 0.00035 0.00035 0.76053 A36 1.90822 -0.00001 0.00000 0.00107 0.00107 1.90929 A37 1.68084 0.00003 0.00000 -0.00116 -0.00116 1.67968 A38 1.51356 -0.00002 0.00000 0.00115 0.00115 1.51471 A39 1.86801 0.00001 0.00000 -0.00135 -0.00135 1.86666 A40 2.06294 -0.00003 0.00000 -0.00004 -0.00004 2.06290 A41 2.06302 0.00000 0.00000 -0.00032 -0.00031 2.06271 A42 2.10283 0.00002 0.00000 0.00062 0.00062 2.10345 A43 0.76094 0.00003 0.00000 -0.00017 -0.00017 0.76077 A44 2.22256 0.00001 0.00000 -0.00107 -0.00108 2.22149 A45 1.51913 0.00001 0.00000 0.00023 0.00024 1.51937 A46 1.43844 0.00000 0.00000 -0.00304 -0.00304 1.43540 A47 1.49336 0.00001 0.00000 0.00003 0.00002 1.49339 A48 2.14351 0.00003 0.00000 -0.00327 -0.00327 2.14024 A49 2.07656 0.00002 0.00000 0.00077 0.00077 2.07732 A50 2.07435 -0.00004 0.00000 0.00086 0.00086 2.07521 A51 1.98610 0.00001 0.00000 0.00060 0.00059 1.98669 A52 1.28060 -0.00001 0.00000 0.00225 0.00224 1.28285 A53 0.85868 -0.00004 0.00000 0.00041 0.00041 0.85909 A54 1.46118 0.00002 0.00000 0.00073 0.00073 1.46191 A55 2.28698 -0.00007 0.00000 0.00086 0.00086 2.28784 A56 1.77646 -0.00001 0.00000 0.00099 0.00099 1.77745 A57 1.57899 0.00000 0.00000 0.00077 0.00077 1.57976 A58 2.14028 -0.00004 0.00000 0.00099 0.00099 2.14126 A59 1.49247 -0.00001 0.00000 0.00070 0.00070 1.49317 A60 2.07561 0.00000 0.00000 -0.00117 -0.00117 2.07444 A61 2.07686 0.00003 0.00000 0.00021 0.00020 2.07706 A62 1.98672 0.00000 0.00000 -0.00031 -0.00031 1.98641 D1 -0.31711 -0.00004 0.00000 0.00205 0.00205 -0.31506 D2 -2.87191 0.00003 0.00000 -0.00060 -0.00060 -2.87250 D3 2.02382 0.00000 0.00000 0.00002 0.00002 2.02384 D4 1.59137 -0.00001 0.00000 0.00052 0.00052 1.59189 D5 1.61091 -0.00001 0.00000 0.00063 0.00063 1.61154 D6 -3.10376 -0.00005 0.00000 0.00207 0.00207 -3.10169 D7 0.62463 0.00002 0.00000 -0.00058 -0.00058 0.62405 D8 -0.76284 -0.00002 0.00000 0.00004 0.00004 -0.76280 D9 -1.19529 -0.00003 0.00000 0.00054 0.00054 -1.19475 D10 -1.17575 -0.00002 0.00000 0.00065 0.00065 -1.17510 D11 -2.34065 -0.00002 0.00000 0.00157 0.00157 -2.33907 D12 1.38774 0.00004 0.00000 -0.00107 -0.00107 1.38667 D13 0.00028 0.00001 0.00000 -0.00046 -0.00046 -0.00018 D14 -0.43217 0.00000 0.00000 0.00004 0.00004 -0.43213 D15 -0.41263 0.00001 0.00000 0.00015 0.00015 -0.41248 D16 -1.98541 -0.00003 0.00000 0.00181 0.00181 -1.98360 D17 1.74299 0.00003 0.00000 -0.00084 -0.00084 1.74215 D18 0.35552 0.00000 0.00000 -0.00022 -0.00022 0.35530 D19 -0.07693 -0.00001 0.00000 0.00028 0.00028 -0.07665 D20 -0.05739 0.00000 0.00000 0.00039 0.00039 -0.05700 D21 2.87089 0.00003 0.00000 -0.00075 -0.00075 2.87014 D22 0.31298 0.00000 0.00000 0.00210 0.00210 0.31508 D23 -1.61342 -0.00003 0.00000 0.00074 0.00074 -1.61269 D24 -0.62580 0.00005 0.00000 -0.00054 -0.00054 -0.62634 D25 3.09948 0.00002 0.00000 0.00231 0.00231 3.10178 D26 1.17307 -0.00001 0.00000 0.00094 0.00094 1.17402 D27 -1.74456 0.00005 0.00000 -0.00056 -0.00056 -1.74511 D28 1.98071 0.00003 0.00000 0.00229 0.00229 1.98301 D29 0.05431 -0.00001 0.00000 0.00093 0.00093 0.05524 D30 -3.09289 0.00001 0.00000 -0.00214 -0.00214 -3.09504 D31 1.12125 0.00002 0.00000 -0.00175 -0.00175 1.11950 D32 1.18565 0.00000 0.00000 -0.00138 -0.00138 1.18427 D33 1.64721 -0.00001 0.00000 -0.00148 -0.00148 1.64573 D34 2.46261 0.00000 0.00000 -0.00044 -0.00044 2.46217 D35 -2.14368 -0.00001 0.00000 -0.00014 -0.00014 -2.14382 D36 1.98549 -0.00005 0.00000 -0.00151 -0.00151 1.98398 D37 -1.67743 -0.00001 0.00000 0.00058 0.00058 -1.67685 D38 -0.00054 -0.00002 0.00000 0.00088 0.00088 0.00034 D39 -2.15455 -0.00005 0.00000 -0.00049 -0.00049 -2.15504 D40 -2.53117 0.00000 0.00000 0.00062 0.00062 -2.53055 D41 -0.85428 -0.00001 0.00000 0.00092 0.00092 -0.85336 D42 -3.00829 -0.00005 0.00000 -0.00045 -0.00045 -3.00874 D43 2.14384 -0.00001 0.00000 0.00035 0.00035 2.14419 D44 -0.00054 -0.00002 0.00000 0.00088 0.00088 0.00034 D45 -1.98168 -0.00006 0.00000 -0.00062 -0.00062 -1.98230 D46 2.15712 -0.00007 0.00000 -0.00008 -0.00008 2.15704 D47 -1.43539 0.00003 0.00000 0.00055 0.00055 -1.43484 D48 2.70342 0.00002 0.00000 0.00109 0.00109 2.70451 D49 -2.46339 0.00001 0.00000 0.00048 0.00048 -2.46292 D50 1.67542 0.00000 0.00000 0.00101 0.00101 1.67643 D51 -0.90161 0.00003 0.00000 -0.00123 -0.00123 -0.90284 D52 -3.10411 0.00003 0.00000 0.00037 0.00037 -3.10375 D53 2.02840 0.00001 0.00000 0.00094 0.00094 2.02934 D54 1.60861 0.00003 0.00000 0.00287 0.00287 1.61148 D55 -0.31794 -0.00002 0.00000 0.00267 0.00267 -0.31527 D56 -2.87084 0.00000 0.00000 -0.00159 -0.00159 -2.87244 D57 -1.17854 0.00004 0.00000 0.00209 0.00209 -1.17644 D58 -3.10508 0.00000 0.00000 0.00189 0.00189 -3.10319 D59 0.62520 0.00002 0.00000 -0.00237 -0.00237 0.62282 D60 0.00028 0.00001 0.00000 -0.00046 -0.00046 -0.00018 D61 0.43147 -0.00003 0.00000 -0.00025 -0.00025 0.43122 D62 0.85251 -0.00003 0.00000 -0.00008 -0.00008 0.85243 D63 -1.38778 0.00002 0.00000 -0.00132 -0.00131 -1.38909 D64 2.33828 -0.00004 0.00000 0.00114 0.00114 2.33942 D65 -0.35567 0.00000 0.00000 -0.00039 -0.00039 -0.35606 D66 0.07552 -0.00004 0.00000 -0.00018 -0.00018 0.07534 D67 0.49656 -0.00004 0.00000 -0.00001 -0.00001 0.49655 D68 -1.74373 0.00001 0.00000 -0.00124 -0.00124 -1.74497 D69 1.98233 -0.00006 0.00000 0.00121 0.00121 1.98354 D70 -2.02299 0.00001 0.00000 -0.00087 -0.00087 -2.02386 D71 -1.59179 -0.00003 0.00000 -0.00066 -0.00066 -1.59246 D72 -1.17075 -0.00003 0.00000 -0.00050 -0.00050 -1.17125 D73 2.87214 0.00002 0.00000 -0.00173 -0.00173 2.87042 D74 0.31502 -0.00005 0.00000 0.00073 0.00073 0.31575 D75 0.76414 -0.00001 0.00000 -0.00004 -0.00004 0.76411 D76 1.19533 -0.00005 0.00000 0.00017 0.00017 1.19551 D77 1.61637 -0.00005 0.00000 0.00034 0.00034 1.61671 D78 -0.62391 0.00000 0.00000 -0.00089 -0.00089 -0.62481 D79 3.10215 -0.00007 0.00000 0.00156 0.00156 3.10371 D80 0.85835 0.00002 0.00000 -0.00048 -0.00047 0.85788 D81 0.55767 -0.00001 0.00000 -0.00034 -0.00033 0.55734 D82 -1.38799 0.00001 0.00000 0.00238 0.00238 -1.38561 D83 2.31325 0.00003 0.00000 -0.00173 -0.00172 2.31152 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003189 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy= 1.429293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.181512 1.188305 0.001315 2 1 0 -2.491659 0.780022 0.947119 3 6 0 -1.521915 2.410925 -0.001541 4 1 0 -1.594229 3.045736 0.864214 5 1 0 -1.429243 2.948217 -0.927123 6 6 0 -2.069759 0.324731 -1.081339 7 1 0 -2.011679 0.738360 -2.071038 8 1 0 -2.560558 -0.631805 -1.038291 9 6 0 0.523759 0.976562 -0.961986 10 1 0 0.833684 1.385168 -1.907740 11 6 0 0.413278 1.839198 0.121066 12 1 0 0.904705 2.795402 0.079023 13 1 0 0.353262 1.425257 1.110413 14 6 0 -0.135281 -0.246483 -0.959908 15 1 0 -0.225959 -0.785002 -0.034786 16 1 0 -0.061451 -0.880417 -1.826149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.389200 2.121369 0.000000 4 H 2.130621 2.438384 1.075986 0.000000 5 H 2.127250 3.056563 1.074230 1.801559 0.000000 6 C 1.389384 2.121305 2.412116 3.378635 2.704944 7 H 2.127425 3.056369 2.705579 3.756854 2.555629 8 H 2.130083 2.437182 3.378141 4.251779 3.756167 9 C 2.879457 3.574361 2.676684 3.478845 2.775401 10 H 3.574165 4.424289 3.199159 4.041779 2.919858 11 C 2.677860 3.200449 2.021602 2.457252 2.392384 12 H 3.480450 4.043592 2.458210 2.631323 2.546172 13 H 2.776928 2.921741 2.392546 2.545445 3.106169 14 C 2.677616 3.200466 3.146910 4.036665 3.446958 15 H 2.778386 2.923497 3.448849 4.165924 4.022571 16 H 3.480501 4.044006 4.036716 5.000214 4.163837 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.075964 1.801440 0.000000 9 C 2.676839 2.777622 3.479322 0.000000 10 H 3.199601 2.922519 4.042896 1.075855 0.000000 11 C 3.147199 3.449287 4.036541 1.389009 2.121070 12 H 4.037089 4.166470 5.000219 2.130023 2.437423 13 H 3.447603 4.023233 4.163987 2.127260 3.056414 14 C 2.020702 2.392780 2.456947 1.389309 2.121218 15 H 2.392986 3.107370 2.545750 2.127178 3.056214 16 H 2.457727 2.546331 2.632122 2.130169 2.437376 11 12 13 14 15 11 C 0.000000 12 H 1.075916 0.000000 13 H 1.074131 1.801431 0.000000 14 C 2.412361 3.378463 2.705480 0.000000 15 H 2.705428 3.756414 2.555821 1.074279 0.000000 16 H 3.378360 4.251445 3.756529 1.075962 1.801429 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 1.413076 -0.002648 0.277718 2 1 0 1.804881 -0.003424 1.279676 3 6 0 0.975213 -1.207706 -0.257061 4 1 0 1.296172 -2.128553 0.197661 5 1 0 0.819597 -1.278560 -1.317596 6 6 0 0.979380 1.204406 -0.256432 7 1 0 0.826051 1.277061 -1.317176 8 1 0 1.304252 2.123218 0.199573 9 6 0 -1.412267 0.002312 -0.277881 10 1 0 -1.803794 0.002835 -1.279964 11 6 0 -0.979896 -1.204396 0.257151 12 1 0 -1.305265 -2.123513 -0.197771 13 1 0 -0.824797 -1.276187 1.317598 14 6 0 -0.975146 1.207960 0.256455 15 1 0 -0.821749 1.279632 1.317307 16 1 0 -1.297512 2.127924 -0.199003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908816 4.0320712 2.4711578 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 231.7458028246 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) = -231.619322117 A.U. after 11 cycles Convg = 0.1563D-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 0.000217674 0.000142124 0.000044144 2 1 0.000005916 0.000020966 0.000012125 3 6 -0.000114016 0.000001515 -0.000001225 4 1 -0.000073571 -0.000024923 -0.000002873 5 1 -0.000032719 0.000015638 0.000014105 6 6 0.000143418 -0.000162670 -0.000018685 7 1 0.000027577 0.000006814 -0.000007746 8 1 -0.000051392 -0.000006460 -0.000028534 9 6 0.000125659 0.000030650 -0.000000668 10 1 0.000007266 0.000013192 0.000007708 11 6 0.000011466 -0.000068035 -0.000074421 12 1 -0.000013738 0.000057133 -0.000015437 13 1 0.000024932 -0.000051493 0.000049261 14 6 -0.000220095 0.000009609 0.000066829 15 1 -0.000035171 0.000011687 -0.000015491 16 1 -0.000023205 0.000004254 -0.000029095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220095 RMS 0.000069997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103787 RMS 0.000019915 Search for a saddle point. Step number 11 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03492 0.00152 0.00699 0.00828 0.01061 Eigenvalues --- 0.01192 0.01202 0.01306 0.01340 0.01464 Eigenvalues --- 0.01513 0.01669 0.01778 0.01855 0.02007 Eigenvalues --- 0.02254 0.02676 0.02899 0.03556 0.04025 Eigenvalues --- 0.04361 0.05523 0.05954 0.06593 0.06988 Eigenvalues --- 0.07618 0.08302 0.10126 0.23844 0.25184 Eigenvalues --- 0.27070 0.28123 0.29509 0.30322 0.31884 Eigenvalues --- 0.32582 0.34103 0.37802 0.38977 0.39190 Eigenvalues --- 0.40376 0.44653 Eigenvectors required to have negative eigenvalues: R18 R10 R20 R11 R13 1 -0.35822 0.31875 -0.22128 0.21394 0.18335 R19 D27 D6 R15 A30 1 -0.15237 -0.14177 0.14046 0.12953 0.12649 RFO step: Lambda0=3.089485327D-07 Lambda=-2.42037978D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190114 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00000 0.00000 0.00010 0.00010 2.03315 R2 2.62521 -0.00010 0.00000 -0.00019 -0.00019 2.62501 R3 2.62556 0.00008 0.00000 -0.00003 -0.00003 2.62553 R4 5.24763 -0.00004 0.00000 0.00285 0.00285 5.25048 R5 5.05996 -0.00002 0.00000 -0.00454 -0.00454 5.05542 R6 5.25039 -0.00001 0.00000 -0.00797 -0.00797 5.24242 R7 2.03332 -0.00003 0.00000 0.00006 0.00007 2.03338 R8 2.03000 -0.00001 0.00000 -0.00017 -0.00017 2.02983 R9 5.05820 0.00001 0.00000 0.00254 0.00254 5.06074 R10 3.82028 0.00001 0.00000 -0.00223 -0.00224 3.81804 R11 4.64534 0.00001 0.00000 -0.00277 -0.00277 4.64257 R12 4.52126 0.00003 0.00000 -0.00074 -0.00074 4.52052 R13 4.64353 0.00003 0.00000 0.00105 0.00106 4.64459 R14 5.24475 0.00002 0.00000 0.00808 0.00808 5.25283 R15 4.52095 0.00001 0.00000 -0.00069 -0.00069 4.52026 R16 2.03000 0.00001 0.00000 -0.00001 -0.00001 2.02999 R17 2.03328 0.00003 0.00000 0.00011 0.00011 2.03338 R18 3.81857 -0.00006 0.00000 -0.00119 -0.00119 3.81738 R19 4.52209 -0.00004 0.00000 -0.00200 -0.00199 4.52009 R20 4.64443 -0.00004 0.00000 -0.00298 -0.00298 4.64145 R21 4.52170 -0.00003 0.00000 -0.00242 -0.00242 4.51928 R22 2.03307 0.00000 0.00000 -0.00004 -0.00004 2.03304 R23 2.62485 -0.00003 0.00000 0.00072 0.00073 2.62558 R24 2.62541 0.00009 0.00000 0.00015 0.00015 2.62556 R25 2.03319 0.00004 0.00000 0.00040 0.00040 2.03359 R26 2.02981 0.00004 0.00000 0.00050 0.00050 2.03032 R27 2.03009 0.00000 0.00000 -0.00015 -0.00015 2.02994 R28 2.03327 0.00004 0.00000 0.00018 0.00018 2.03346 A1 2.06313 -0.00001 0.00000 -0.00059 -0.00059 2.06254 A2 2.06276 -0.00001 0.00000 -0.00047 -0.00046 2.06229 A3 1.51517 -0.00002 0.00000 0.00165 0.00165 1.51682 A4 1.90980 -0.00001 0.00000 -0.00082 -0.00082 1.90897 A5 1.51556 -0.00001 0.00000 -0.00131 -0.00131 1.51426 A6 2.10276 0.00003 0.00000 0.00158 0.00157 2.10434 A7 1.67902 0.00004 0.00000 0.00155 0.00154 1.68056 A8 1.86592 0.00004 0.00000 0.00097 0.00096 1.86688 A9 1.86590 0.00001 0.00000 0.00097 0.00097 1.86687 A10 1.03740 0.00002 0.00000 0.00008 0.00008 1.03748 A11 0.95614 0.00001 0.00000 0.00037 0.00037 0.95652 A12 2.07793 -0.00002 0.00000 -0.00188 -0.00188 2.07604 A13 2.07478 0.00001 0.00000 0.00013 0.00013 2.07492 A14 1.46258 0.00000 0.00000 -0.00132 -0.00132 1.46125 A15 1.77776 -0.00001 0.00000 0.00012 0.00012 1.77788 A16 2.22218 0.00000 0.00000 0.00048 0.00048 2.22265 A17 1.98667 0.00001 0.00000 0.00026 0.00026 1.98692 A18 2.28661 0.00001 0.00000 0.00133 0.00133 2.28793 A19 1.51847 0.00002 0.00000 0.00334 0.00334 1.52181 A20 1.49250 0.00001 0.00000 -0.00029 -0.00029 1.49221 A21 1.43523 0.00000 0.00000 -0.00099 -0.00098 1.43425 A22 2.13991 0.00001 0.00000 0.00069 0.00069 2.14060 A23 0.85149 0.00000 0.00000 0.00009 0.00009 0.85158 A24 0.85926 0.00000 0.00000 -0.00024 -0.00024 0.85902 A25 0.76051 0.00001 0.00000 0.00047 0.00047 0.76098 A26 2.07480 -0.00003 0.00000 0.00041 0.00041 2.07522 A27 2.07681 0.00002 0.00000 -0.00020 -0.00020 2.07661 A28 2.22263 0.00000 0.00000 -0.00128 -0.00129 2.22135 A29 1.98650 0.00000 0.00000 0.00006 0.00006 1.98655 A30 2.14104 0.00002 0.00000 -0.00038 -0.00038 2.14065 A31 1.43581 0.00001 0.00000 0.00018 0.00018 1.43600 A32 1.75481 0.00001 0.00000 0.00220 0.00219 1.75700 A33 1.49241 0.00001 0.00000 0.00283 0.00283 1.49525 A34 1.51971 0.00000 0.00000 0.00073 0.00073 1.52044 A35 0.76053 0.00001 0.00000 0.00044 0.00044 0.76097 A36 1.90929 0.00000 0.00000 0.00230 0.00230 1.91159 A37 1.67968 -0.00002 0.00000 -0.00140 -0.00140 1.67828 A38 1.51471 0.00001 0.00000 0.00280 0.00280 1.51752 A39 1.86666 -0.00002 0.00000 -0.00065 -0.00066 1.86600 A40 2.06290 0.00000 0.00000 0.00038 0.00038 2.06328 A41 2.06271 0.00001 0.00000 0.00034 0.00034 2.06305 A42 2.10345 -0.00002 0.00000 -0.00096 -0.00097 2.10249 A43 0.76077 -0.00001 0.00000 0.00000 0.00000 0.76077 A44 2.22149 0.00000 0.00000 0.00169 0.00168 2.22317 A45 1.51937 0.00000 0.00000 0.00143 0.00143 1.52080 A46 1.43540 0.00000 0.00000 -0.00119 -0.00118 1.43422 A47 1.49339 -0.00001 0.00000 -0.00210 -0.00210 1.49129 A48 2.14024 0.00000 0.00000 0.00027 0.00026 2.14050 A49 2.07732 0.00000 0.00000 -0.00021 -0.00021 2.07712 A50 2.07521 0.00001 0.00000 -0.00085 -0.00085 2.07435 A51 1.98669 -0.00001 0.00000 -0.00011 -0.00012 1.98657 A52 1.28285 -0.00002 0.00000 -0.00223 -0.00223 1.28061 A53 0.85909 0.00002 0.00000 0.00082 0.00083 0.85992 A54 1.46191 -0.00002 0.00000 0.00118 0.00118 1.46309 A55 2.28784 0.00001 0.00000 -0.00040 -0.00040 2.28743 A56 1.77745 0.00000 0.00000 0.00040 0.00039 1.77784 A57 1.57976 -0.00001 0.00000 -0.00112 -0.00113 1.57864 A58 2.14126 0.00002 0.00000 0.00001 0.00001 2.14127 A59 1.49317 -0.00001 0.00000 -0.00012 -0.00012 1.49306 A60 2.07444 0.00000 0.00000 0.00056 0.00056 2.07501 A61 2.07706 0.00000 0.00000 0.00018 0.00018 2.07724 A62 1.98641 0.00000 0.00000 -0.00003 -0.00003 1.98638 D1 -0.31506 0.00000 0.00000 0.00123 0.00123 -0.31383 D2 -2.87250 0.00001 0.00000 0.00388 0.00388 -2.86862 D3 2.02384 0.00001 0.00000 0.00123 0.00122 2.02506 D4 1.59189 0.00002 0.00000 0.00277 0.00277 1.59466 D5 1.61154 0.00001 0.00000 0.00484 0.00484 1.61638 D6 -3.10169 -0.00001 0.00000 -0.00030 -0.00030 -3.10199 D7 0.62405 0.00000 0.00000 0.00235 0.00235 0.62641 D8 -0.76280 -0.00001 0.00000 -0.00030 -0.00030 -0.76310 D9 -1.19475 0.00000 0.00000 0.00124 0.00125 -1.19350 D10 -1.17510 -0.00001 0.00000 0.00331 0.00332 -1.17178 D11 -2.33907 -0.00001 0.00000 0.00144 0.00144 -2.33764 D12 1.38667 0.00000 0.00000 0.00409 0.00409 1.39076 D13 -0.00018 0.00000 0.00000 0.00143 0.00143 0.00125 D14 -0.43213 0.00000 0.00000 0.00298 0.00298 -0.42915 D15 -0.41248 0.00000 0.00000 0.00505 0.00505 -0.40743 D16 -1.98360 -0.00001 0.00000 0.00244 0.00245 -1.98115 D17 1.74215 0.00000 0.00000 0.00510 0.00510 1.74725 D18 0.35530 0.00000 0.00000 0.00244 0.00244 0.35774 D19 -0.07665 0.00001 0.00000 0.00399 0.00399 -0.07266 D20 -0.05700 0.00000 0.00000 0.00606 0.00606 -0.05094 D21 2.87014 0.00001 0.00000 0.00215 0.00215 2.87229 D22 0.31508 0.00002 0.00000 0.00163 0.00163 0.31671 D23 -1.61269 0.00000 0.00000 0.00184 0.00184 -1.61085 D24 -0.62634 0.00002 0.00000 0.00365 0.00365 -0.62269 D25 3.10178 0.00004 0.00000 0.00313 0.00313 3.10491 D26 1.17402 0.00001 0.00000 0.00334 0.00334 1.17736 D27 -1.74511 -0.00001 0.00000 0.00449 0.00449 -1.74062 D28 1.98301 0.00000 0.00000 0.00398 0.00398 1.98698 D29 0.05524 -0.00002 0.00000 0.00418 0.00418 0.05943 D30 -3.09504 0.00001 0.00000 -0.00095 -0.00095 -3.09599 D31 1.11950 0.00002 0.00000 -0.00108 -0.00108 1.11842 D32 1.18427 0.00001 0.00000 0.00119 0.00119 1.18545 D33 1.64573 0.00001 0.00000 0.00182 0.00182 1.64755 D34 2.46217 0.00000 0.00000 0.00014 0.00014 2.46231 D35 -2.14382 0.00000 0.00000 -0.00257 -0.00257 -2.14639 D36 1.98398 0.00001 0.00000 -0.00378 -0.00378 1.98020 D37 -1.67685 0.00000 0.00000 -0.00006 -0.00006 -1.67691 D38 0.00034 0.00001 0.00000 -0.00276 -0.00276 -0.00242 D39 -2.15504 0.00001 0.00000 -0.00398 -0.00398 -2.15902 D40 -2.53055 -0.00001 0.00000 0.00288 0.00288 -2.52767 D41 -0.85336 -0.00001 0.00000 0.00018 0.00018 -0.85318 D42 -3.00874 0.00000 0.00000 -0.00104 -0.00104 -3.00978 D43 2.14419 0.00001 0.00000 -0.00225 -0.00225 2.14194 D44 0.00034 0.00001 0.00000 -0.00276 -0.00276 -0.00242 D45 -1.98230 -0.00001 0.00000 -0.00558 -0.00558 -1.98788 D46 2.15704 -0.00002 0.00000 -0.00609 -0.00609 2.15095 D47 -1.43484 0.00001 0.00000 0.00182 0.00182 -1.43302 D48 2.70451 0.00001 0.00000 0.00131 0.00131 2.70582 D49 -2.46292 0.00000 0.00000 0.00108 0.00108 -2.46184 D50 1.67643 0.00000 0.00000 0.00057 0.00057 1.67700 D51 -0.90284 0.00000 0.00000 -0.00224 -0.00224 -0.90508 D52 -3.10375 -0.00001 0.00000 -0.00304 -0.00304 -3.10679 D53 2.02934 -0.00002 0.00000 0.00154 0.00154 2.03088 D54 1.61148 0.00001 0.00000 0.00505 0.00505 1.61653 D55 -0.31527 0.00001 0.00000 0.00159 0.00159 -0.31368 D56 -2.87244 0.00002 0.00000 0.00379 0.00379 -2.86865 D57 -1.17644 0.00002 0.00000 0.00576 0.00576 -1.17069 D58 -3.10319 0.00003 0.00000 0.00230 0.00230 -3.10089 D59 0.62282 0.00003 0.00000 0.00450 0.00450 0.62732 D60 -0.00018 0.00000 0.00000 0.00143 0.00143 0.00125 D61 0.43122 0.00001 0.00000 0.00295 0.00295 0.43417 D62 0.85243 0.00001 0.00000 0.00257 0.00256 0.85499 D63 -1.38909 0.00000 0.00000 0.00310 0.00310 -1.38599 D64 2.33942 0.00000 0.00000 0.00180 0.00180 2.34122 D65 -0.35606 0.00000 0.00000 0.00255 0.00255 -0.35351 D66 0.07534 0.00002 0.00000 0.00407 0.00407 0.07941 D67 0.49655 0.00002 0.00000 0.00368 0.00368 0.50023 D68 -1.74497 0.00000 0.00000 0.00421 0.00421 -1.74076 D69 1.98354 0.00001 0.00000 0.00292 0.00292 1.98646 D70 -2.02386 0.00000 0.00000 -0.00054 -0.00053 -2.02439 D71 -1.59246 0.00002 0.00000 0.00098 0.00098 -1.59147 D72 -1.17125 0.00002 0.00000 0.00060 0.00060 -1.17065 D73 2.87042 0.00000 0.00000 0.00113 0.00113 2.87155 D74 0.31575 0.00001 0.00000 -0.00017 -0.00017 0.31558 D75 0.76411 -0.00001 0.00000 -0.00123 -0.00123 0.76287 D76 1.19551 0.00000 0.00000 0.00028 0.00028 1.19579 D77 1.61671 0.00000 0.00000 -0.00010 -0.00010 1.61661 D78 -0.62481 -0.00001 0.00000 0.00043 0.00043 -0.62438 D79 3.10371 -0.00001 0.00000 -0.00087 -0.00087 3.10284 D80 0.85788 -0.00003 0.00000 -0.00057 -0.00058 0.85730 D81 0.55734 -0.00001 0.00000 0.00318 0.00318 0.56052 D82 -1.38561 -0.00003 0.00000 -0.00162 -0.00162 -1.38722 D83 2.31152 -0.00003 0.00000 0.00049 0.00049 2.31201 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007408 0.001800 NO RMS Displacement 0.001901 0.001200 NO Predicted change in Energy=-1.055230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180289 1.187641 0.000533 2 1 0 -2.491270 0.778367 0.945698 3 6 0 -1.521540 2.410606 0.000246 4 1 0 -1.595726 3.042341 0.868134 5 1 0 -1.431013 2.950962 -0.923658 6 6 0 -2.069214 0.324957 -1.082880 7 1 0 -2.008288 0.739099 -2.072188 8 1 0 -2.562514 -0.630420 -1.041309 9 6 0 0.524425 0.975780 -0.962628 10 1 0 0.834958 1.382509 -1.908970 11 6 0 0.413086 1.840385 0.119260 12 1 0 0.903421 2.797300 0.075208 13 1 0 0.355996 1.427206 1.109387 14 6 0 -0.135746 -0.246740 -0.958195 15 1 0 -0.228224 -0.783241 -0.032174 16 1 0 -0.062615 -0.882578 -1.823217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 C 1.389098 2.120957 0.000000 4 H 2.129402 2.435896 1.076021 0.000000 5 H 2.127168 3.055946 1.074141 1.801665 0.000000 6 C 1.389368 2.121047 2.413097 3.378582 2.707130 7 H 2.127662 3.056542 2.706629 3.757741 2.558262 8 H 2.129995 2.436792 3.378802 4.250861 3.757717 9 C 2.878896 3.574227 2.678026 3.481006 2.779677 10 H 3.574338 4.424694 3.202370 4.046674 2.926690 11 C 2.676895 3.200964 2.020419 2.457811 2.392020 12 H 3.479346 4.044474 2.456743 2.633346 2.543802 13 H 2.778434 2.924844 2.392156 2.544815 3.106205 14 C 2.675213 3.197523 3.146509 4.035476 3.450248 15 H 2.774167 2.918258 3.445921 4.161212 4.023148 16 H 3.477990 4.040297 4.037145 4.999878 4.168663 6 7 8 9 10 6 C 0.000000 7 H 1.074223 0.000000 8 H 1.076020 1.801516 0.000000 9 C 2.676750 2.775206 3.480698 0.000000 10 H 3.199228 2.919702 4.043209 1.075836 0.000000 11 C 3.146979 3.446494 4.038068 1.389396 2.121637 12 H 4.036113 4.162397 5.000858 2.130418 2.437885 13 H 3.450019 4.023151 4.168576 2.127299 3.056450 14 C 2.020070 2.391500 2.458318 1.389388 2.121483 15 H 2.391930 3.106091 2.547669 2.127529 3.056664 16 H 2.456152 2.545087 2.631437 2.130427 2.437952 11 12 13 14 15 11 C 0.000000 12 H 1.076130 0.000000 13 H 1.074397 1.801765 0.000000 14 C 2.412098 3.378456 2.705328 0.000000 15 H 2.705111 3.756651 2.555494 1.074198 0.000000 16 H 3.378466 4.251911 3.756395 1.076058 1.801424 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 1.411969 -0.002291 0.277194 2 1 0 1.804533 -0.001750 1.278915 3 6 0 0.975094 -1.208561 -0.255392 4 1 0 1.297662 -2.127311 0.202504 5 1 0 0.822109 -1.282363 -1.316018 6 6 0 0.979040 1.204532 -0.258058 7 1 0 0.822874 1.275898 -1.318470 8 1 0 1.306544 2.123535 0.195806 9 6 0 -1.412950 0.003286 -0.277644 10 1 0 -1.805699 0.005574 -1.279226 11 6 0 -0.979701 -1.204457 0.255341 12 1 0 -1.304484 -2.123011 -0.201638 13 1 0 -0.826967 -1.277887 1.316288 14 6 0 -0.973927 1.207632 0.258273 15 1 0 -0.818048 1.277590 1.318795 16 1 0 -1.295670 2.128886 -0.195240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902262 4.0340655 2.4715006 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 231.7560267942 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) = -231.619320886 A.U. after 10 cycles Convg = 0.5655D-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 -0.000251077 -0.000132529 0.000000353 2 1 0.000016765 -0.000005560 -0.000017416 3 6 -0.000014245 -0.000040587 -0.000022690 4 1 0.000070465 0.000047825 -0.000051253 5 1 0.000043927 0.000035862 -0.000055119 6 6 0.000091092 0.000170729 0.000112162 7 1 -0.000085571 0.000045178 0.000009041 8 1 0.000113359 -0.000035604 -0.000000209 9 6 -0.000132057 0.000020099 0.000138423 10 1 -0.000047448 0.000014037 -0.000001135 11 6 0.000125295 -0.000007700 0.000065422 12 1 0.000006859 -0.000117869 0.000025780 13 1 -0.000035768 0.000078759 -0.000093191 14 6 -0.000007607 -0.000085662 -0.000176116 15 1 0.000049115 -0.000007681 0.000025655 16 1 0.000056896 0.000020704 0.000040292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251077 RMS 0.000080416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102264 RMS 0.000026279 Search for a saddle point. Step number 12 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03548 0.00131 0.00691 0.00838 0.01057 Eigenvalues --- 0.01170 0.01199 0.01322 0.01361 0.01459 Eigenvalues --- 0.01513 0.01692 0.01789 0.01860 0.02033 Eigenvalues --- 0.02412 0.02679 0.02923 0.03548 0.04026 Eigenvalues --- 0.04360 0.05517 0.05953 0.06591 0.07007 Eigenvalues --- 0.07625 0.08312 0.10122 0.23829 0.25191 Eigenvalues --- 0.27072 0.28117 0.29503 0.30324 0.31884 Eigenvalues --- 0.32585 0.34091 0.37813 0.38978 0.39191 Eigenvalues --- 0.40376 0.44649 Eigenvectors required to have negative eigenvalues: R18 R10 R20 R11 R13 1 -0.36280 0.31574 -0.22482 0.21246 0.18450 R19 D6 D27 R15 A30 1 -0.15472 0.14141 -0.13741 0.13297 0.12790 RFO step: Lambda0=4.674983451D-08 Lambda=-3.24766818D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163246 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00002 0.00000 -0.00008 -0.00008 2.03307 R2 2.62501 0.00008 0.00000 0.00025 0.00025 2.62527 R3 2.62553 -0.00010 0.00000 -0.00016 -0.00016 2.62537 R4 5.25048 0.00001 0.00000 -0.00340 -0.00340 5.24708 R5 5.05542 0.00001 0.00000 0.00308 0.00308 5.05850 R6 5.24242 0.00002 0.00000 0.00539 0.00539 5.24780 R7 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03334 R8 2.02983 0.00003 0.00000 0.00017 0.00017 2.03001 R9 5.06074 -0.00004 0.00000 -0.00238 -0.00238 5.05836 R10 3.81804 0.00002 0.00000 0.00029 0.00029 3.81833 R11 4.64257 0.00000 0.00000 0.00078 0.00078 4.64335 R12 4.52052 -0.00002 0.00000 0.00042 0.00042 4.52094 R13 4.64459 -0.00001 0.00000 -0.00081 -0.00081 4.64378 R14 5.25283 -0.00002 0.00000 -0.00607 -0.00607 5.24676 R15 4.52026 0.00003 0.00000 0.00034 0.00034 4.52060 R16 2.02999 0.00001 0.00000 0.00003 0.00004 2.03002 R17 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R18 3.81738 -0.00002 0.00000 0.00082 0.00082 3.81820 R19 4.52009 0.00000 0.00000 0.00050 0.00050 4.52059 R20 4.64145 0.00002 0.00000 0.00192 0.00192 4.64337 R21 4.51928 0.00001 0.00000 0.00142 0.00142 4.52070 R22 2.03304 -0.00001 0.00000 0.00002 0.00002 2.03305 R23 2.62558 -0.00004 0.00000 -0.00023 -0.00023 2.62535 R24 2.62556 -0.00007 0.00000 -0.00021 -0.00021 2.62535 R25 2.03359 -0.00009 0.00000 -0.00023 -0.00022 2.03337 R26 2.03032 -0.00007 0.00000 -0.00025 -0.00025 2.03007 R27 2.02994 0.00002 0.00000 0.00003 0.00003 2.02997 R28 2.03346 -0.00006 0.00000 -0.00012 -0.00012 2.03334 A1 2.06254 0.00002 0.00000 0.00031 0.00031 2.06285 A2 2.06229 0.00001 0.00000 0.00048 0.00048 2.06277 A3 1.51682 0.00002 0.00000 -0.00169 -0.00169 1.51513 A4 1.90897 0.00000 0.00000 0.00084 0.00084 1.90981 A5 1.51426 0.00000 0.00000 0.00116 0.00116 1.51542 A6 2.10434 -0.00004 0.00000 -0.00109 -0.00109 2.10324 A7 1.68056 -0.00003 0.00000 -0.00113 -0.00113 1.67943 A8 1.86688 -0.00003 0.00000 -0.00041 -0.00042 1.86646 A9 1.86687 -0.00004 0.00000 -0.00045 -0.00045 1.86642 A10 1.03748 -0.00002 0.00000 0.00011 0.00012 1.03760 A11 0.95652 -0.00002 0.00000 -0.00005 -0.00005 0.95647 A12 2.07604 0.00003 0.00000 0.00105 0.00105 2.07710 A13 2.07492 0.00002 0.00000 -0.00018 -0.00018 2.07474 A14 1.46125 0.00000 0.00000 0.00093 0.00093 1.46218 A15 1.77788 -0.00001 0.00000 -0.00039 -0.00039 1.77748 A16 2.22265 -0.00003 0.00000 -0.00049 -0.00049 2.22216 A17 1.98692 -0.00003 0.00000 -0.00032 -0.00032 1.98660 A18 2.28793 -0.00002 0.00000 -0.00013 -0.00014 2.28779 A19 1.52181 -0.00001 0.00000 -0.00203 -0.00203 1.51978 A20 1.49221 0.00000 0.00000 0.00105 0.00105 1.49326 A21 1.43425 0.00000 0.00000 0.00142 0.00142 1.43567 A22 2.14060 -0.00002 0.00000 0.00015 0.00015 2.14074 A23 0.85158 -0.00002 0.00000 0.00013 0.00013 0.85171 A24 0.85902 -0.00001 0.00000 0.00028 0.00028 0.85930 A25 0.76098 -0.00003 0.00000 -0.00020 -0.00020 0.76078 A26 2.07522 0.00000 0.00000 -0.00051 -0.00051 2.07470 A27 2.07661 0.00002 0.00000 0.00044 0.00044 2.07706 A28 2.22135 0.00003 0.00000 0.00093 0.00093 2.22228 A29 1.98655 -0.00001 0.00000 -0.00001 -0.00001 1.98654 A30 2.14065 0.00002 0.00000 0.00018 0.00018 2.14083 A31 1.43600 0.00002 0.00000 -0.00046 -0.00046 1.43554 A32 1.75700 -0.00006 0.00000 -0.00160 -0.00160 1.75541 A33 1.49525 -0.00004 0.00000 -0.00229 -0.00229 1.49296 A34 1.52044 -0.00005 0.00000 -0.00043 -0.00043 1.52002 A35 0.76097 -0.00001 0.00000 -0.00022 -0.00022 0.76075 A36 1.91159 -0.00002 0.00000 -0.00195 -0.00195 1.90964 A37 1.67828 0.00003 0.00000 0.00119 0.00119 1.67946 A38 1.51752 -0.00003 0.00000 -0.00233 -0.00233 1.51518 A39 1.86600 0.00003 0.00000 0.00041 0.00040 1.86641 A40 2.06328 -0.00001 0.00000 -0.00037 -0.00037 2.06291 A41 2.06305 -0.00002 0.00000 -0.00014 -0.00014 2.06290 A42 2.10249 0.00003 0.00000 0.00058 0.00057 2.10306 A43 0.76077 0.00000 0.00000 -0.00001 -0.00001 0.76076 A44 2.22317 -0.00001 0.00000 -0.00105 -0.00106 2.22211 A45 1.52080 0.00001 0.00000 -0.00123 -0.00123 1.51957 A46 1.43422 0.00001 0.00000 0.00163 0.00163 1.43585 A47 1.49129 0.00001 0.00000 0.00172 0.00172 1.49301 A48 2.14050 0.00000 0.00000 0.00045 0.00045 2.14095 A49 2.07712 0.00000 0.00000 0.00003 0.00004 2.07715 A50 2.07435 0.00000 0.00000 0.00042 0.00042 2.07477 A51 1.98657 0.00000 0.00000 -0.00002 -0.00002 1.98656 A52 1.28061 0.00003 0.00000 0.00140 0.00140 1.28201 A53 0.85992 -0.00002 0.00000 -0.00064 -0.00064 0.85928 A54 1.46309 0.00000 0.00000 -0.00097 -0.00097 1.46212 A55 2.28743 0.00001 0.00000 0.00014 0.00014 2.28758 A56 1.77784 -0.00002 0.00000 -0.00011 -0.00012 1.77772 A57 1.57864 -0.00001 0.00000 0.00110 0.00110 1.57974 A58 2.14127 0.00001 0.00000 -0.00049 -0.00049 2.14078 A59 1.49306 0.00004 0.00000 -0.00020 -0.00020 1.49286 A60 2.07501 -0.00002 0.00000 -0.00022 -0.00022 2.07478 A61 2.07724 -0.00001 0.00000 -0.00013 -0.00013 2.07711 A62 1.98638 0.00002 0.00000 0.00009 0.00008 1.98646 D1 -0.31383 0.00000 0.00000 -0.00182 -0.00182 -0.31565 D2 -2.86862 -0.00002 0.00000 -0.00274 -0.00274 -2.87136 D3 2.02506 -0.00001 0.00000 -0.00097 -0.00097 2.02409 D4 1.59466 -0.00001 0.00000 -0.00242 -0.00242 1.59224 D5 1.61638 -0.00002 0.00000 -0.00429 -0.00428 1.61209 D6 -3.10199 0.00003 0.00000 -0.00097 -0.00097 -3.10296 D7 0.62641 0.00001 0.00000 -0.00188 -0.00188 0.62452 D8 -0.76310 0.00002 0.00000 -0.00011 -0.00011 -0.76321 D9 -1.19350 0.00002 0.00000 -0.00156 -0.00156 -1.19506 D10 -1.17178 0.00001 0.00000 -0.00343 -0.00343 -1.17521 D11 -2.33764 0.00001 0.00000 -0.00221 -0.00221 -2.33984 D12 1.39076 -0.00001 0.00000 -0.00313 -0.00312 1.38764 D13 0.00125 -0.00001 0.00000 -0.00136 -0.00136 -0.00010 D14 -0.42915 -0.00001 0.00000 -0.00281 -0.00280 -0.43195 D15 -0.40743 -0.00001 0.00000 -0.00467 -0.00467 -0.41210 D16 -1.98115 0.00001 0.00000 -0.00308 -0.00308 -1.98423 D17 1.74725 -0.00001 0.00000 -0.00400 -0.00399 1.74325 D18 0.35774 -0.00001 0.00000 -0.00223 -0.00223 0.35551 D19 -0.07266 -0.00001 0.00000 -0.00368 -0.00367 -0.07633 D20 -0.05094 -0.00001 0.00000 -0.00554 -0.00554 -0.05648 D21 2.87229 -0.00003 0.00000 -0.00150 -0.00149 2.87080 D22 0.31671 -0.00002 0.00000 -0.00133 -0.00133 0.31538 D23 -1.61085 0.00002 0.00000 -0.00194 -0.00194 -1.61279 D24 -0.62269 -0.00006 0.00000 -0.00238 -0.00238 -0.62507 D25 3.10491 -0.00005 0.00000 -0.00222 -0.00222 3.10270 D26 1.17736 -0.00001 0.00000 -0.00283 -0.00283 1.17453 D27 -1.74062 -0.00002 0.00000 -0.00359 -0.00359 -1.74421 D28 1.98698 -0.00001 0.00000 -0.00342 -0.00342 1.98356 D29 0.05943 0.00003 0.00000 -0.00403 -0.00404 0.05539 D30 -3.09599 -0.00002 0.00000 0.00139 0.00139 -3.09459 D31 1.11842 -0.00003 0.00000 0.00147 0.00147 1.11989 D32 1.18545 -0.00001 0.00000 -0.00073 -0.00073 1.18473 D33 1.64755 -0.00001 0.00000 -0.00122 -0.00122 1.64633 D34 2.46231 0.00002 0.00000 0.00007 0.00007 2.46238 D35 -2.14639 0.00000 0.00000 0.00253 0.00253 -2.14386 D36 1.98020 0.00001 0.00000 0.00359 0.00360 1.98379 D37 -1.67691 0.00003 0.00000 0.00016 0.00016 -1.67675 D38 -0.00242 0.00002 0.00000 0.00262 0.00262 0.00020 D39 -2.15902 0.00002 0.00000 0.00369 0.00369 -2.15534 D40 -2.52767 0.00003 0.00000 -0.00263 -0.00263 -2.53030 D41 -0.85318 0.00002 0.00000 -0.00017 -0.00018 -0.85336 D42 -3.00978 0.00002 0.00000 0.00089 0.00089 -3.00889 D43 2.14194 0.00000 0.00000 0.00234 0.00234 2.14428 D44 -0.00242 0.00002 0.00000 0.00261 0.00261 0.00020 D45 -1.98788 0.00003 0.00000 0.00465 0.00465 -1.98323 D46 2.15095 0.00004 0.00000 0.00492 0.00492 2.15587 D47 -1.43302 -0.00002 0.00000 -0.00132 -0.00132 -1.43434 D48 2.70582 0.00000 0.00000 -0.00105 -0.00105 2.70477 D49 -2.46184 0.00000 0.00000 -0.00083 -0.00083 -2.46267 D50 1.67700 0.00002 0.00000 -0.00056 -0.00056 1.67644 D51 -0.90508 -0.00002 0.00000 0.00250 0.00250 -0.90258 D52 -3.10679 -0.00002 0.00000 0.00257 0.00257 -3.10422 D53 2.03088 0.00005 0.00000 -0.00181 -0.00181 2.02907 D54 1.61653 -0.00002 0.00000 -0.00445 -0.00445 1.61208 D55 -0.31368 -0.00002 0.00000 -0.00168 -0.00168 -0.31535 D56 -2.86865 -0.00002 0.00000 -0.00247 -0.00247 -2.87111 D57 -1.17069 -0.00004 0.00000 -0.00461 -0.00460 -1.17529 D58 -3.10089 -0.00003 0.00000 -0.00183 -0.00183 -3.10272 D59 0.62732 -0.00004 0.00000 -0.00262 -0.00262 0.62470 D60 0.00125 -0.00001 0.00000 -0.00136 -0.00136 -0.00010 D61 0.43417 -0.00003 0.00000 -0.00268 -0.00268 0.43149 D62 0.85499 -0.00003 0.00000 -0.00227 -0.00227 0.85272 D63 -1.38599 -0.00002 0.00000 -0.00235 -0.00235 -1.38835 D64 2.34122 0.00000 0.00000 -0.00188 -0.00189 2.33934 D65 -0.35351 -0.00002 0.00000 -0.00234 -0.00234 -0.35585 D66 0.07941 -0.00004 0.00000 -0.00366 -0.00366 0.07575 D67 0.50023 -0.00004 0.00000 -0.00325 -0.00326 0.49697 D68 -1.74076 -0.00003 0.00000 -0.00333 -0.00333 -1.74409 D69 1.98646 0.00000 0.00000 -0.00287 -0.00287 1.98359 D70 -2.02439 0.00000 0.00000 0.00026 0.00026 -2.02413 D71 -1.59147 -0.00002 0.00000 -0.00107 -0.00106 -1.59254 D72 -1.17065 -0.00002 0.00000 -0.00066 -0.00066 -1.17131 D73 2.87155 -0.00001 0.00000 -0.00074 -0.00074 2.87081 D74 0.31558 0.00002 0.00000 -0.00027 -0.00027 0.31531 D75 0.76287 0.00002 0.00000 0.00037 0.00037 0.76324 D76 1.19579 0.00000 0.00000 -0.00095 -0.00095 1.19484 D77 1.61661 0.00000 0.00000 -0.00055 -0.00055 1.61606 D78 -0.62438 0.00001 0.00000 -0.00063 -0.00063 -0.62500 D79 3.10284 0.00003 0.00000 -0.00016 -0.00016 3.10268 D80 0.85730 0.00002 0.00000 0.00053 0.00053 0.85783 D81 0.56052 0.00002 0.00000 -0.00259 -0.00259 0.55793 D82 -1.38722 0.00003 0.00000 0.00068 0.00068 -1.38655 D83 2.31201 0.00003 0.00000 -0.00008 -0.00008 2.31193 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006715 0.001800 NO RMS Displacement 0.001633 0.001200 NO Predicted change in Energy=-1.600488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180757 1.188145 0.001244 2 1 0 -2.490901 0.779964 0.947110 3 6 0 -1.521434 2.410948 -0.001392 4 1 0 -1.595057 3.045329 0.864580 5 1 0 -1.429639 2.948790 -0.926743 6 6 0 -2.069614 0.324633 -1.081394 7 1 0 -2.010941 0.738408 -2.071012 8 1 0 -2.560988 -0.631654 -1.038645 9 6 0 0.524037 0.976315 -0.962102 10 1 0 0.834270 1.384721 -1.907831 11 6 0 0.412762 1.839407 0.120845 12 1 0 0.904081 2.795765 0.078600 13 1 0 0.353682 1.425303 1.110327 14 6 0 -0.135336 -0.246511 -0.959744 15 1 0 -0.226775 -0.784796 -0.034637 16 1 0 -0.061945 -0.880593 -1.825956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389231 2.121234 0.000000 4 H 2.130147 2.437464 1.075996 0.000000 5 H 2.127254 3.056373 1.074233 1.801534 0.000000 6 C 1.389285 2.121236 2.412388 3.378492 2.705492 7 H 2.127286 3.056330 2.705612 3.756667 2.555983 8 H 2.130168 2.437377 3.378461 4.251529 3.756602 9 C 2.879031 3.574003 2.676768 3.479676 2.776465 10 H 3.574017 4.424159 3.199530 4.042959 2.921324 11 C 2.676712 3.199437 2.020573 2.457383 2.392199 12 H 3.479462 4.042731 2.457154 2.631680 2.545660 13 H 2.776633 2.921430 2.392378 2.546068 3.106590 14 C 2.676842 3.199755 3.146712 4.036726 3.447646 15 H 2.777018 2.922082 3.448191 4.165410 4.022735 16 H 3.479612 4.043163 4.036506 5.000228 4.164534 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.075994 1.801501 0.000000 9 C 2.676929 2.777120 3.479771 0.000000 10 H 3.199894 2.922254 4.043393 1.075846 0.000000 11 C 3.146762 3.448300 4.036552 1.389274 2.121305 12 H 4.036700 4.165442 5.000215 2.130233 2.437587 13 H 3.447822 4.022957 4.164668 2.127339 3.056451 14 C 2.020504 2.392253 2.457305 1.389275 2.121302 15 H 2.392193 3.106481 2.545591 2.127304 3.056383 16 H 2.457168 2.545545 2.631927 2.130194 2.437529 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.074266 1.801546 0.000000 14 C 2.412290 3.378460 2.705420 0.000000 15 H 2.705480 3.756604 2.555857 1.074214 0.000000 16 H 3.378429 4.251605 3.756548 1.075996 1.801436 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 1.412455 -0.000331 0.277647 2 1 0 1.804376 -0.000526 1.279576 3 6 0 0.976849 -1.206328 -0.256938 4 1 0 1.300591 -2.126051 0.198108 5 1 0 0.822236 -1.277875 -1.317576 6 6 0 0.977342 1.206060 -0.256590 7 1 0 0.823259 1.278108 -1.317280 8 1 0 1.301301 2.125478 0.198915 9 6 0 -1.412501 0.000179 -0.277728 10 1 0 -1.804449 0.000099 -1.279636 11 6 0 -0.977279 -1.205957 0.256968 12 1 0 -1.301088 -2.125649 -0.198131 13 1 0 -0.822879 -1.277567 1.317666 14 6 0 -0.976898 1.206332 0.256620 15 1 0 -0.822746 1.278291 1.317277 16 1 0 -1.300404 2.125956 -0.198795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907060 4.0335564 2.4716106 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 231.7580480829 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) = -231.619322453 A.U. after 10 cycles Convg = 0.9185D-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 -0.000028334 -0.000021646 0.000004541 2 1 0.000003377 0.000005757 0.000001036 3 6 0.000000408 -0.000007413 -0.000006247 4 1 0.000012131 -0.000003581 -0.000003866 5 1 -0.000012175 0.000011630 0.000002989 6 6 0.000026962 0.000022077 -0.000006029 7 1 -0.000001453 -0.000003806 -0.000000930 8 1 0.000005362 0.000000258 -0.000000832 9 6 0.000008545 0.000001615 0.000042111 10 1 -0.000008956 0.000004332 -0.000000015 11 6 0.000007687 0.000005788 -0.000007413 12 1 -0.000000143 -0.000017675 0.000000162 13 1 0.000004678 0.000009594 -0.000021151 14 6 -0.000027648 -0.000006024 -0.000024886 15 1 0.000004781 -0.000005069 0.000020046 16 1 0.000004780 0.000004162 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042111 RMS 0.000012972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017523 RMS 0.000003672 Search for a saddle point. Step number 13 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03485 0.00239 0.00663 0.00842 0.01072 Eigenvalues --- 0.01078 0.01202 0.01299 0.01373 0.01452 Eigenvalues --- 0.01507 0.01684 0.01786 0.01884 0.02047 Eigenvalues --- 0.02568 0.02709 0.02933 0.03533 0.04034 Eigenvalues --- 0.04366 0.05519 0.05952 0.06594 0.07035 Eigenvalues --- 0.07638 0.08317 0.10124 0.23927 0.25202 Eigenvalues --- 0.27072 0.28133 0.29517 0.30323 0.31885 Eigenvalues --- 0.32585 0.34097 0.37827 0.38979 0.39191 Eigenvalues --- 0.40379 0.44656 Eigenvectors required to have negative eigenvalues: R18 R10 R20 R11 R13 1 -0.36408 0.31475 -0.23198 0.20797 0.19216 R19 D27 D6 R21 R15 1 -0.16272 -0.13872 0.13209 -0.13088 0.12980 RFO step: Lambda0=3.356196349D-09 Lambda=-5.92090693D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021586 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62527 0.00000 0.00000 0.00012 0.00012 2.62539 R3 2.62537 0.00000 0.00000 -0.00004 -0.00004 2.62533 R4 5.24708 0.00000 0.00000 0.00055 0.00055 5.24762 R5 5.05850 0.00000 0.00000 -0.00019 -0.00019 5.05831 R6 5.24780 0.00000 0.00000 -0.00043 -0.00043 5.24737 R7 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03001 0.00000 0.00000 0.00005 0.00005 2.03006 R9 5.05836 -0.00001 0.00000 -0.00003 -0.00003 5.05832 R10 3.81833 0.00000 0.00000 -0.00028 -0.00028 3.81805 R11 4.64335 0.00000 0.00000 -0.00007 -0.00007 4.64328 R12 4.52094 0.00000 0.00000 -0.00028 -0.00028 4.52066 R13 4.64378 0.00000 0.00000 -0.00034 -0.00034 4.64344 R14 5.24676 0.00000 0.00000 0.00087 0.00087 5.24763 R15 4.52060 0.00000 0.00000 0.00016 0.00016 4.52077 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 3.81820 -0.00001 0.00000 -0.00018 -0.00018 3.81802 R19 4.52059 0.00000 0.00000 0.00006 0.00006 4.52065 R20 4.64337 0.00000 0.00000 -0.00010 -0.00010 4.64327 R21 4.52070 0.00000 0.00000 -0.00003 -0.00003 4.52068 R22 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R23 2.62535 -0.00002 0.00000 -0.00003 -0.00003 2.62532 R24 2.62535 0.00000 0.00000 -0.00004 -0.00004 2.62531 R25 2.03337 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R26 2.03007 -0.00001 0.00000 -0.00007 -0.00007 2.03000 R27 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R28 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 A2 2.06277 0.00000 0.00000 0.00008 0.00008 2.06285 A3 1.51513 0.00000 0.00000 0.00017 0.00017 1.51530 A4 1.90981 0.00000 0.00000 -0.00017 -0.00017 1.90965 A5 1.51542 0.00000 0.00000 -0.00020 -0.00020 1.51522 A6 2.10324 -0.00001 0.00000 -0.00014 -0.00014 2.10311 A7 1.67943 0.00000 0.00000 0.00003 0.00003 1.67945 A8 1.86646 0.00000 0.00000 -0.00005 -0.00005 1.86641 A9 1.86642 -0.00001 0.00000 -0.00001 -0.00001 1.86641 A10 1.03760 0.00000 0.00000 0.00003 0.00003 1.03762 A11 0.95647 0.00000 0.00000 0.00007 0.00007 0.95654 A12 2.07710 0.00000 0.00000 -0.00004 -0.00004 2.07706 A13 2.07474 0.00000 0.00000 -0.00004 -0.00004 2.07471 A14 1.46218 0.00000 0.00000 -0.00005 -0.00005 1.46212 A15 1.77748 0.00000 0.00000 0.00014 0.00014 1.77762 A16 2.22216 0.00000 0.00000 0.00011 0.00011 2.22227 A17 1.98660 0.00000 0.00000 -0.00011 -0.00011 1.98650 A18 2.28779 0.00000 0.00000 -0.00008 -0.00008 2.28772 A19 1.51978 0.00000 0.00000 0.00014 0.00014 1.51993 A20 1.49326 0.00000 0.00000 -0.00024 -0.00024 1.49302 A21 1.43567 0.00000 0.00000 0.00002 0.00002 1.43569 A22 2.14074 0.00000 0.00000 0.00020 0.00020 2.14095 A23 0.85171 -0.00001 0.00000 -0.00003 -0.00003 0.85168 A24 0.85930 -0.00001 0.00000 0.00001 0.00001 0.85931 A25 0.76078 0.00000 0.00000 0.00000 0.00000 0.76077 A26 2.07470 0.00001 0.00000 0.00006 0.00006 2.07476 A27 2.07706 0.00000 0.00000 0.00004 0.00004 2.07710 A28 2.22228 0.00000 0.00000 0.00001 0.00001 2.22228 A29 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A30 2.14083 0.00000 0.00000 0.00011 0.00011 2.14094 A31 1.43554 0.00000 0.00000 0.00017 0.00017 1.43571 A32 1.75541 0.00000 0.00000 -0.00020 -0.00020 1.75521 A33 1.49296 0.00000 0.00000 -0.00001 -0.00001 1.49295 A34 1.52002 0.00000 0.00000 -0.00031 -0.00031 1.51971 A35 0.76075 0.00000 0.00000 0.00003 0.00003 0.76079 A36 1.90964 0.00000 0.00000 0.00001 0.00001 1.90965 A37 1.67946 0.00000 0.00000 0.00000 0.00000 1.67947 A38 1.51518 0.00000 0.00000 0.00004 0.00004 1.51523 A39 1.86641 0.00000 0.00000 0.00003 0.00003 1.86644 A40 2.06291 0.00000 0.00000 -0.00009 -0.00009 2.06282 A41 2.06290 0.00000 0.00000 -0.00008 -0.00008 2.06282 A42 2.10306 0.00001 0.00000 0.00012 0.00012 2.10318 A43 0.76076 0.00000 0.00000 0.00000 0.00000 0.76076 A44 2.22211 0.00000 0.00000 0.00015 0.00015 2.22226 A45 1.51957 0.00000 0.00000 0.00028 0.00028 1.51985 A46 1.43585 0.00000 0.00000 -0.00020 -0.00020 1.43565 A47 1.49301 0.00000 0.00000 -0.00008 -0.00008 1.49294 A48 2.14095 0.00000 0.00000 -0.00005 -0.00005 2.14090 A49 2.07715 0.00000 0.00000 -0.00011 -0.00011 2.07704 A50 2.07477 0.00000 0.00000 0.00001 0.00001 2.07479 A51 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A52 1.28201 0.00000 0.00000 -0.00020 -0.00020 1.28182 A53 0.85928 0.00000 0.00000 0.00003 0.00003 0.85931 A54 1.46212 0.00000 0.00000 0.00003 0.00003 1.46214 A55 2.28758 0.00000 0.00000 0.00006 0.00006 2.28764 A56 1.77772 0.00000 0.00000 -0.00016 -0.00016 1.77756 A57 1.57974 0.00000 0.00000 -0.00029 -0.00029 1.57945 A58 2.14078 0.00000 0.00000 0.00014 0.00014 2.14092 A59 1.49286 0.00000 0.00000 0.00014 0.00014 1.49300 A60 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07475 A61 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07708 A62 1.98646 0.00000 0.00000 0.00008 0.00008 1.98654 D1 -0.31565 0.00000 0.00000 0.00009 0.00009 -0.31556 D2 -2.87136 0.00000 0.00000 0.00045 0.00045 -2.87090 D3 2.02409 0.00000 0.00000 -0.00005 -0.00005 2.02404 D4 1.59224 0.00000 0.00000 0.00011 0.00011 1.59235 D5 1.61209 0.00000 0.00000 0.00037 0.00037 1.61247 D6 -3.10296 0.00000 0.00000 0.00020 0.00020 -3.10276 D7 0.62452 0.00001 0.00000 0.00056 0.00056 0.62509 D8 -0.76321 0.00000 0.00000 0.00006 0.00006 -0.76316 D9 -1.19506 0.00000 0.00000 0.00021 0.00021 -1.19485 D10 -1.17521 0.00000 0.00000 0.00048 0.00048 -1.17473 D11 -2.33984 0.00000 0.00000 0.00027 0.00027 -2.33957 D12 1.38764 0.00000 0.00000 0.00063 0.00063 1.38827 D13 -0.00010 0.00000 0.00000 0.00013 0.00013 0.00003 D14 -0.43195 0.00000 0.00000 0.00029 0.00029 -0.43167 D15 -0.41210 0.00000 0.00000 0.00055 0.00055 -0.41154 D16 -1.98423 0.00000 0.00000 0.00036 0.00036 -1.98387 D17 1.74325 0.00001 0.00000 0.00072 0.00072 1.74397 D18 0.35551 0.00000 0.00000 0.00021 0.00021 0.35573 D19 -0.07633 0.00000 0.00000 0.00037 0.00037 -0.07596 D20 -0.05648 0.00000 0.00000 0.00064 0.00064 -0.05584 D21 2.87080 0.00000 0.00000 0.00021 0.00021 2.87101 D22 0.31538 0.00000 0.00000 0.00010 0.00010 0.31548 D23 -1.61279 0.00001 0.00000 0.00052 0.00052 -1.61227 D24 -0.62507 0.00000 0.00000 0.00009 0.00009 -0.62498 D25 3.10270 0.00000 0.00000 -0.00002 -0.00002 3.10267 D26 1.17453 0.00000 0.00000 0.00040 0.00040 1.17493 D27 -1.74421 0.00000 0.00000 0.00044 0.00044 -1.74377 D28 1.98356 0.00000 0.00000 0.00032 0.00032 1.98388 D29 0.05539 0.00001 0.00000 0.00075 0.00075 0.05614 D30 -3.09459 0.00000 0.00000 -0.00033 -0.00033 -3.09493 D31 1.11989 -0.00001 0.00000 -0.00047 -0.00047 1.11942 D32 1.18473 0.00000 0.00000 0.00000 0.00000 1.18472 D33 1.64633 0.00000 0.00000 0.00004 0.00004 1.64637 D34 2.46238 0.00000 0.00000 0.00020 0.00020 2.46258 D35 -2.14386 0.00000 0.00000 -0.00022 -0.00022 -2.14408 D36 1.98379 0.00000 0.00000 -0.00023 -0.00023 1.98356 D37 -1.67675 0.00000 0.00000 0.00017 0.00017 -1.67657 D38 0.00020 0.00000 0.00000 -0.00025 -0.00025 -0.00005 D39 -2.15534 0.00000 0.00000 -0.00026 -0.00026 -2.15560 D40 -2.53030 0.00000 0.00000 0.00056 0.00056 -2.52974 D41 -0.85336 0.00001 0.00000 0.00014 0.00014 -0.85322 D42 -3.00889 0.00001 0.00000 0.00012 0.00012 -3.00877 D43 2.14428 0.00000 0.00000 -0.00033 -0.00033 2.14394 D44 0.00020 0.00000 0.00000 -0.00025 -0.00025 -0.00005 D45 -1.98323 0.00000 0.00000 -0.00047 -0.00047 -1.98370 D46 2.15587 0.00000 0.00000 -0.00039 -0.00039 2.15549 D47 -1.43434 0.00000 0.00000 0.00015 0.00015 -1.43419 D48 2.70477 0.00000 0.00000 0.00023 0.00023 2.70500 D49 -2.46267 0.00000 0.00000 0.00014 0.00014 -2.46252 D50 1.67644 0.00000 0.00000 0.00023 0.00023 1.67667 D51 -0.90258 0.00000 0.00000 -0.00025 -0.00025 -0.90283 D52 -3.10422 0.00000 0.00000 -0.00042 -0.00042 -3.10463 D53 2.02907 0.00001 0.00000 0.00044 0.00044 2.02951 D54 1.61208 0.00000 0.00000 0.00030 0.00030 1.61239 D55 -0.31535 0.00000 0.00000 -0.00014 -0.00014 -0.31549 D56 -2.87111 0.00000 0.00000 0.00013 0.00013 -2.87098 D57 -1.17529 0.00000 0.00000 0.00050 0.00050 -1.17479 D58 -3.10272 0.00000 0.00000 0.00005 0.00005 -3.10267 D59 0.62470 0.00000 0.00000 0.00033 0.00033 0.62503 D60 -0.00010 0.00000 0.00000 0.00013 0.00013 0.00003 D61 0.43149 0.00000 0.00000 0.00028 0.00028 0.43178 D62 0.85272 0.00000 0.00000 0.00021 0.00021 0.85293 D63 -1.38835 0.00000 0.00000 0.00026 0.00026 -1.38808 D64 2.33934 0.00000 0.00000 0.00021 0.00021 2.33955 D65 -0.35585 0.00000 0.00000 0.00019 0.00019 -0.35566 D66 0.07575 0.00000 0.00000 0.00034 0.00034 0.07609 D67 0.49697 0.00000 0.00000 0.00027 0.00027 0.49724 D68 -1.74409 0.00000 0.00000 0.00032 0.00032 -1.74377 D69 1.98359 0.00000 0.00000 0.00027 0.00027 1.98386 D70 -2.02413 0.00000 0.00000 0.00015 0.00015 -2.02399 D71 -1.59254 0.00000 0.00000 0.00030 0.00030 -1.59224 D72 -1.17131 0.00000 0.00000 0.00023 0.00023 -1.17109 D73 2.87081 0.00000 0.00000 0.00028 0.00028 2.87109 D74 0.31531 0.00000 0.00000 0.00023 0.00023 0.31553 D75 0.76324 0.00000 0.00000 -0.00005 -0.00005 0.76319 D76 1.19484 0.00000 0.00000 0.00010 0.00010 1.19494 D77 1.61606 0.00000 0.00000 0.00003 0.00003 1.61609 D78 -0.62500 0.00000 0.00000 0.00009 0.00009 -0.62492 D79 3.10268 0.00000 0.00000 0.00003 0.00003 3.10271 D80 0.85783 0.00000 0.00000 0.00001 0.00001 0.85784 D81 0.55793 0.00000 0.00000 0.00040 0.00040 0.55833 D82 -1.38655 0.00000 0.00000 -0.00004 -0.00004 -1.38659 D83 2.31193 0.00000 0.00000 0.00024 0.00024 2.31217 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.792727D-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) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7766 -DE/DX = 0.0 ! ! R5 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,15) 2.777 -DE/DX = 0.0 ! ! R7 R(3,4) 1.076 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,9) 2.6768 -DE/DX = 0.0 ! ! R10 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R11 R(3,12) 2.4572 -DE/DX = 0.0 ! ! R12 R(3,13) 2.3924 -DE/DX = 0.0 ! ! R13 R(4,11) 2.4574 -DE/DX = 0.0 ! ! R14 R(5,9) 2.7765 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R17 R(6,8) 1.076 -DE/DX = 0.0 ! ! R18 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R19 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R20 R(6,16) 2.4572 -DE/DX = 0.0 ! ! R21 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R23 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R24 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R25 R(11,12) 1.076 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R28 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1924 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.188 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.8106 -DE/DX = 0.0 ! ! A4 A(2,1,14) 109.4243 -DE/DX = 0.0 ! ! A5 A(2,1,15) 86.8271 -DE/DX = 0.0 ! ! A6 A(3,1,6) 120.507 -DE/DX = 0.0 ! ! A7 A(3,1,14) 96.2241 -DE/DX = 0.0 ! ! A8 A(3,1,15) 106.9406 -DE/DX = 0.0 ! ! A9 A(6,1,13) 106.938 -DE/DX = 0.0 ! ! A10 A(13,1,14) 59.4498 -DE/DX = 0.0 ! ! A11 A(13,1,15) 54.8016 -DE/DX = 0.0 ! ! A12 A(1,3,4) 119.0088 -DE/DX = 0.0 ! ! A13 A(1,3,5) 118.874 -DE/DX = 0.0 ! ! A14 A(1,3,9) 83.7767 -DE/DX = 0.0 ! ! A15 A(1,3,11) 101.8423 -DE/DX = 0.0 ! ! A16 A(1,3,12) 127.3205 -DE/DX = 0.0 ! ! A17 A(4,3,5) 113.8241 -DE/DX = 0.0 ! ! A18 A(4,3,9) 131.081 -DE/DX = 0.0 ! ! A19 A(4,3,12) 87.0771 -DE/DX = 0.0 ! ! A20 A(4,3,13) 85.5576 -DE/DX = 0.0 ! ! A21 A(5,3,12) 82.2576 -DE/DX = 0.0 ! ! A22 A(5,3,13) 122.6556 -DE/DX = 0.0 ! ! A23 A(9,3,12) 48.7994 -DE/DX = 0.0 ! ! A24 A(9,3,13) 49.2343 -DE/DX = 0.0 ! ! A25 A(12,3,13) 43.5893 -DE/DX = 0.0 ! ! A26 A(1,6,7) 118.8718 -DE/DX = 0.0 ! ! A27 A(1,6,8) 119.0065 -DE/DX = 0.0 ! ! A28 A(1,6,16) 127.3272 -DE/DX = 0.0 ! ! A29 A(7,6,8) 113.8203 -DE/DX = 0.0 ! ! A30 A(7,6,15) 122.6606 -DE/DX = 0.0 ! ! A31 A(7,6,16) 82.2504 -DE/DX = 0.0 ! ! A32 A(8,6,14) 100.5773 -DE/DX = 0.0 ! ! A33 A(8,6,15) 85.5401 -DE/DX = 0.0 ! ! A34 A(8,6,16) 87.0906 -DE/DX = 0.0 ! ! A35 A(15,6,16) 43.588 -DE/DX = 0.0 ! ! A36 A(3,9,10) 109.4143 -DE/DX = 0.0 ! ! A37 A(3,9,14) 96.2262 -DE/DX = 0.0 ! ! A38 A(5,9,10) 86.8136 -DE/DX = 0.0 ! ! A39 A(5,9,14) 106.9371 -DE/DX = 0.0 ! ! A40 A(10,9,11) 118.196 -DE/DX = 0.0 ! ! A41 A(10,9,14) 118.1957 -DE/DX = 0.0 ! ! A42 A(11,9,14) 120.4964 -DE/DX = 0.0 ! ! A43 A(4,11,5) 43.5882 -DE/DX = 0.0 ! ! A44 A(4,11,9) 127.3176 -DE/DX = 0.0 ! ! A45 A(4,11,12) 87.0649 -DE/DX = 0.0 ! ! A46 A(4,11,13) 82.2682 -DE/DX = 0.0 ! ! A47 A(5,11,12) 85.5433 -DE/DX = 0.0 ! ! A48 A(5,11,13) 122.6677 -DE/DX = 0.0 ! ! A49 A(9,11,12) 119.0121 -DE/DX = 0.0 ! ! A50 A(9,11,13) 118.8757 -DE/DX = 0.0 ! ! A51 A(12,11,13) 113.8213 -DE/DX = 0.0 ! ! A52 A(1,13,11) 73.4539 -DE/DX = 0.0 ! ! A53 A(1,14,7) 49.233 -DE/DX = 0.0 ! ! A54 A(1,14,9) 83.773 -DE/DX = 0.0 ! ! A55 A(1,14,16) 131.0685 -DE/DX = 0.0 ! ! A56 A(6,14,9) 101.856 -DE/DX = 0.0 ! ! A57 A(7,14,9) 90.5123 -DE/DX = 0.0 ! ! A58 A(7,14,15) 122.6576 -DE/DX = 0.0 ! ! A59 A(7,14,16) 85.5343 -DE/DX = 0.0 ! ! A60 A(9,14,15) 118.8764 -DE/DX = 0.0 ! ! A61 A(9,14,16) 119.0095 -DE/DX = 0.0 ! ! A62 A(15,14,16) 113.816 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0856 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5167 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) 115.9718 -DE/DX = 0.0 ! ! D4 D(2,1,3,11) 91.2287 -DE/DX = 0.0 ! ! D5 D(2,1,3,12) 92.3662 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) -177.7863 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) 35.7826 -DE/DX = 0.0 ! ! D8 D(6,1,3,9) -43.7289 -DE/DX = 0.0 ! ! D9 D(6,1,3,11) -68.472 -DE/DX = 0.0 ! ! D10 D(6,1,3,12) -67.3345 -DE/DX = 0.0 ! ! D11 D(14,1,3,4) -134.0632 -DE/DX = 0.0 ! ! D12 D(14,1,3,5) 79.5056 -DE/DX = 0.0 ! ! D13 D(14,1,3,9) -0.0059 -DE/DX = 0.0 ! ! D14 D(14,1,3,11) -24.749 -DE/DX = 0.0 ! ! D15 D(14,1,3,12) -23.6114 -DE/DX = 0.0 ! ! D16 D(15,1,3,4) -113.6879 -DE/DX = 0.0 ! ! D17 D(15,1,3,5) 99.881 -DE/DX = 0.0 ! ! D18 D(15,1,3,9) 20.3695 -DE/DX = 0.0 ! ! D19 D(15,1,3,11) -4.3737 -DE/DX = 0.0 ! ! D20 D(15,1,3,12) -3.2361 -DE/DX = 0.0 ! ! D21 D(2,1,6,7) 164.4845 -DE/DX = 0.0 ! ! D22 D(2,1,6,8) 18.0698 -DE/DX = 0.0 ! ! D23 D(2,1,6,16) -92.4061 -DE/DX = 0.0 ! ! D24 D(3,1,6,7) -35.814 -DE/DX = 0.0 ! ! D25 D(3,1,6,8) 177.7714 -DE/DX = 0.0 ! ! D26 D(3,1,6,16) 67.2955 -DE/DX = 0.0 ! ! D27 D(13,1,6,7) -99.9358 -DE/DX = 0.0 ! ! D28 D(13,1,6,8) 113.6495 -DE/DX = 0.0 ! ! D29 D(13,1,6,16) 3.1736 -DE/DX = 0.0 ! ! D30 D(2,1,13,11) -177.3072 -DE/DX = 0.0 ! ! D31 D(6,1,13,11) 64.1651 -DE/DX = 0.0 ! ! D32 D(14,1,13,11) 67.88 -DE/DX = 0.0 ! ! D33 D(15,1,13,11) 94.3278 -DE/DX = 0.0 ! ! D34 D(2,1,14,7) 141.084 -DE/DX = 0.0 ! ! D35 D(2,1,14,9) -122.8342 -DE/DX = 0.0 ! ! D36 D(2,1,14,16) 113.6628 -DE/DX = 0.0 ! ! D37 D(3,1,14,7) -96.0706 -DE/DX = 0.0 ! ! D38 D(3,1,14,9) 0.0113 -DE/DX = 0.0 ! ! D39 D(3,1,14,16) -123.4917 -DE/DX = 0.0 ! ! D40 D(13,1,14,7) -144.9755 -DE/DX = 0.0 ! ! D41 D(13,1,14,9) -48.8937 -DE/DX = 0.0 ! ! D42 D(13,1,14,16) -172.3967 -DE/DX = 0.0 ! ! D43 D(1,3,9,10) 122.8579 -DE/DX = 0.0 ! ! D44 D(1,3,9,14) 0.0113 -DE/DX = 0.0 ! ! D45 D(4,3,9,10) -113.6309 -DE/DX = 0.0 ! ! D46 D(4,3,9,14) 123.5225 -DE/DX = 0.0 ! ! D47 D(12,3,9,10) -82.1815 -DE/DX = 0.0 ! ! D48 D(12,3,9,14) 154.9718 -DE/DX = 0.0 ! ! D49 D(13,3,9,10) -141.1004 -DE/DX = 0.0 ! ! D50 D(13,3,9,14) 96.053 -DE/DX = 0.0 ! ! D51 D(3,5,9,11) -51.7141 -DE/DX = 0.0 ! ! D52 D(8,6,14,9) -177.8585 -DE/DX = 0.0 ! ! D53 D(14,6,15,1) 116.2574 -DE/DX = 0.0 ! ! D54 D(10,9,11,4) 92.3655 -DE/DX = 0.0 ! ! D55 D(10,9,11,12) -18.0684 -DE/DX = 0.0 ! ! D56 D(10,9,11,13) -164.5025 -DE/DX = 0.0 ! ! D57 D(14,9,11,4) -67.3392 -DE/DX = 0.0 ! ! D58 D(14,9,11,12) -177.773 -DE/DX = 0.0 ! ! D59 D(14,9,11,13) 35.7928 -DE/DX = 0.0 ! ! D60 D(3,9,14,1) -0.0059 -DE/DX = 0.0 ! ! D61 D(3,9,14,6) 24.7228 -DE/DX = 0.0 ! ! D62 D(3,9,14,7) 48.8571 -DE/DX = 0.0 ! ! D63 D(3,9,14,15) -79.5463 -DE/DX = 0.0 ! ! D64 D(3,9,14,16) 134.0342 -DE/DX = 0.0 ! ! D65 D(5,9,14,1) -20.3887 -DE/DX = 0.0 ! ! D66 D(5,9,14,6) 4.3399 -DE/DX = 0.0 ! ! D67 D(5,9,14,7) 28.4743 -DE/DX = 0.0 ! ! D68 D(5,9,14,15) -99.9292 -DE/DX = 0.0 ! ! D69 D(5,9,14,16) 113.6513 -DE/DX = 0.0 ! ! D70 D(10,9,14,1) -115.9742 -DE/DX = 0.0 ! ! D71 D(10,9,14,6) -91.2455 -DE/DX = 0.0 ! ! D72 D(10,9,14,7) -67.1112 -DE/DX = 0.0 ! ! D73 D(10,9,14,15) 164.4853 -DE/DX = 0.0 ! ! D74 D(10,9,14,16) 18.0659 -DE/DX = 0.0 ! ! D75 D(11,9,14,1) 43.7305 -DE/DX = 0.0 ! ! D76 D(11,9,14,6) 68.4592 -DE/DX = 0.0 ! ! D77 D(11,9,14,7) 92.5935 -DE/DX = 0.0 ! ! D78 D(11,9,14,15) -35.81 -DE/DX = 0.0 ! ! D79 D(11,9,14,16) 177.7706 -DE/DX = 0.0 ! ! D80 D(4,11,13,1) 49.1499 -DE/DX = 0.0 ! ! D81 D(5,11,13,1) 31.967 -DE/DX = 0.0 ! ! D82 D(9,11,13,1) -79.4432 -DE/DX = 0.0 ! ! D83 D(12,11,13,1) 132.4639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180757 1.188145 0.001244 2 1 0 -2.490901 0.779964 0.947110 3 6 0 -1.521434 2.410948 -0.001392 4 1 0 -1.595057 3.045329 0.864580 5 1 0 -1.429639 2.948790 -0.926743 6 6 0 -2.069614 0.324633 -1.081394 7 1 0 -2.010941 0.738408 -2.071012 8 1 0 -2.560988 -0.631654 -1.038645 9 6 0 0.524037 0.976315 -0.962102 10 1 0 0.834270 1.384721 -1.907831 11 6 0 0.412762 1.839407 0.120845 12 1 0 0.904081 2.795765 0.078600 13 1 0 0.353682 1.425303 1.110327 14 6 0 -0.135336 -0.246511 -0.959744 15 1 0 -0.226775 -0.784796 -0.034637 16 1 0 -0.061945 -0.880593 -1.825956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389231 2.121234 0.000000 4 H 2.130147 2.437464 1.075996 0.000000 5 H 2.127254 3.056373 1.074233 1.801534 0.000000 6 C 1.389285 2.121236 2.412388 3.378492 2.705492 7 H 2.127286 3.056330 2.705612 3.756667 2.555983 8 H 2.130168 2.437377 3.378461 4.251529 3.756602 9 C 2.879031 3.574003 2.676768 3.479676 2.776465 10 H 3.574017 4.424159 3.199530 4.042959 2.921324 11 C 2.676712 3.199437 2.020573 2.457383 2.392199 12 H 3.479462 4.042731 2.457154 2.631680 2.545660 13 H 2.776633 2.921430 2.392378 2.546068 3.106590 14 C 2.676842 3.199755 3.146712 4.036726 3.447646 15 H 2.777018 2.922082 3.448191 4.165410 4.022735 16 H 3.479612 4.043163 4.036506 5.000228 4.164534 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.075994 1.801501 0.000000 9 C 2.676929 2.777120 3.479771 0.000000 10 H 3.199894 2.922254 4.043393 1.075846 0.000000 11 C 3.146762 3.448300 4.036552 1.389274 2.121305 12 H 4.036700 4.165442 5.000215 2.130233 2.437587 13 H 3.447822 4.022957 4.164668 2.127339 3.056451 14 C 2.020504 2.392253 2.457305 1.389275 2.121302 15 H 2.392193 3.106481 2.545591 2.127304 3.056383 16 H 2.457168 2.545545 2.631927 2.130194 2.437529 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.074266 1.801546 0.000000 14 C 2.412290 3.378460 2.705420 0.000000 15 H 2.705480 3.756604 2.555857 1.074214 0.000000 16 H 3.378429 4.251605 3.756548 1.075996 1.801436 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 1.412455 -0.000331 0.277647 2 1 0 1.804376 -0.000526 1.279576 3 6 0 0.976849 -1.206328 -0.256938 4 1 0 1.300591 -2.126051 0.198108 5 1 0 0.822236 -1.277875 -1.317576 6 6 0 0.977342 1.206060 -0.256590 7 1 0 0.823259 1.278108 -1.317280 8 1 0 1.301301 2.125478 0.198915 9 6 0 -1.412501 0.000179 -0.277728 10 1 0 -1.804449 0.000099 -1.279636 11 6 0 -0.977279 -1.205957 0.256968 12 1 0 -1.301088 -2.125649 -0.198131 13 1 0 -0.822879 -1.277567 1.317666 14 6 0 -0.976898 1.206332 0.256620 15 1 0 -0.822746 1.278291 1.317277 16 1 0 -1.300404 2.125956 -0.198795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907060 4.0335564 2.4716106 ********************************************************************** 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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20674 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88003 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98265 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12135 1.14692 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48861 1.61265 1.62742 1.67683 Alpha virt. eigenvalues -- 1.77721 1.95835 2.00057 2.28237 2.30810 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303750 0.407686 0.438467 -0.044484 -0.049738 0.438424 2 H 0.407686 0.468732 -0.042377 -0.002377 0.002274 -0.042377 3 C 0.438467 -0.042377 5.373125 0.387651 0.397091 -0.112829 4 H -0.044484 -0.002377 0.387651 0.471732 -0.024069 0.003384 5 H -0.049738 0.002274 0.397091 -0.024069 0.474379 0.000556 6 C 0.438424 -0.042377 -0.112829 0.003384 0.000556 5.373099 7 H -0.049736 0.002274 0.000555 -0.000042 0.001855 0.397084 8 H -0.044485 -0.002379 0.003385 -0.000062 -0.000042 0.387647 9 C -0.052650 0.000010 -0.055808 0.001082 -0.006392 -0.055790 10 H 0.000010 0.000004 0.000215 -0.000016 0.000398 0.000217 11 C -0.055806 0.000215 0.093274 -0.010538 -0.021005 -0.018447 12 H 0.001083 -0.000016 -0.010549 -0.000292 -0.000563 0.000187 13 H -0.006392 0.000398 -0.020996 -0.000562 0.000959 0.000461 14 C -0.055791 0.000218 -0.018445 0.000187 0.000461 0.093349 15 H -0.006387 0.000397 0.000460 -0.000011 -0.000005 -0.021005 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010550 7 8 9 10 11 12 1 C -0.049736 -0.044485 -0.052650 0.000010 -0.055806 0.001083 2 H 0.002274 -0.002379 0.000010 0.000004 0.000215 -0.000016 3 C 0.000555 0.003385 -0.055808 0.000215 0.093274 -0.010549 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010538 -0.000292 5 H 0.001855 -0.000042 -0.006392 0.000398 -0.021005 -0.000563 6 C 0.397084 0.387647 -0.055790 0.000217 -0.018447 0.000187 7 H 0.474395 -0.024076 -0.006384 0.000397 0.000460 -0.000011 8 H -0.024076 0.471765 0.001083 -0.000016 0.000187 0.000000 9 C -0.006384 0.001083 5.303764 0.407689 0.438484 -0.044476 10 H 0.000397 -0.000016 0.407689 0.468690 -0.042363 -0.002376 11 C 0.000460 0.000187 0.438484 -0.042363 5.373108 0.387639 12 H -0.000011 0.000000 -0.044476 -0.002376 0.387639 0.471748 13 H -0.000005 -0.000011 -0.049729 0.002273 0.397088 -0.024072 14 C -0.020999 -0.010543 0.438434 -0.042363 -0.112871 0.003385 15 H 0.000959 -0.000563 -0.049728 0.002273 0.000555 -0.000042 16 H -0.000564 -0.000292 -0.044479 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006392 -0.055791 -0.006387 0.001083 2 H 0.000398 0.000218 0.000397 -0.000016 3 C -0.020996 -0.018445 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093349 -0.021005 -0.010550 7 H -0.000005 -0.020999 0.000959 -0.000564 8 H -0.000011 -0.010543 -0.000563 -0.000292 9 C -0.049729 0.438434 -0.049728 -0.044479 10 H 0.002273 -0.042363 0.002273 -0.002378 11 C 0.397088 -0.112871 0.000555 0.003386 12 H -0.024072 0.003385 -0.000042 -0.000062 13 H 0.474378 0.000556 0.001855 -0.000042 14 C 0.000556 5.373058 0.397088 0.387643 15 H 0.001855 0.397088 0.474383 -0.024080 16 H -0.000042 0.387643 -0.024080 0.471771 Mulliken atomic charges: 1 1 C -0.225033 2 H 0.207333 3 C -0.433406 4 H 0.218417 5 H 0.223850 6 C -0.433410 7 H 0.223838 8 H 0.218401 9 C -0.225112 10 H 0.207345 11 C -0.433366 12 H 0.218417 13 H 0.223840 14 C -0.433367 15 H 0.223849 16 H 0.218403 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017700 3 C 0.008861 6 C 0.008829 9 C -0.017767 11 C 0.008892 14 C 0.008885 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3741 YY= -35.6420 ZZ= -36.8766 XY= 0.0015 XZ= 2.0261 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3223 ZZ= 2.0876 XY= 0.0015 XZ= 2.0261 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= -0.0026 ZZZ= 0.0002 XYY= 0.0013 XXY= -0.0005 XXZ= 0.0001 XZZ= -0.0008 YZZ= 0.0011 YYZ= 0.0002 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6521 YYYY= -308.2143 ZZZZ= -86.4979 XXXY= 0.0091 XXXZ= 13.2417 YYYX= 0.0018 YYYZ= -0.0006 ZZZX= 2.6559 ZZZY= -0.0006 XXYY= -111.4814 XXZZ= -73.4653 YYZZ= -68.8262 XXYZ= -0.0011 YYXZ= 4.0262 ZZXY= 0.0012 N-N= 2.317580480829D+02 E-N=-1.001856874905D+03 KE= 2.312266037564D+02 1|1|UNPC-CHWS-270|FTS|RHF|3-21G|C6H10|HL3010|27-Nov-2012|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,-2.1807569696,1.1881452725,0.0012442232|H,-2.4909007121,0.779963 7733,0.947110496|C,-1.5214335148,2.4109483214,-0.0013919604|H,-1.59505 6843,3.045329285,0.8645803606|H,-1.4296391323,2.9487904101,-0.92674349 82|C,-2.0696141314,0.3246333991,-1.0813943887|H,-2.0109410004,0.738408 4148,-2.0710122345|H,-2.5609879876,-0.631654424,-1.0386454279|C,0.5240 371369,0.9763152567,-0.962101607|H,0.8342697114,1.3847205661,-1.907831 4896|C,0.4127624681,1.8394074014,0.1208445473|H,0.9040814948,2.7957652 573,0.0785996506|H,0.3536820729,1.4253029865,1.1103266446|C,-0.1353364 269,-0.246511232,-0.9597443238|H,-0.2267753613,-0.7847955739,-0.034636 7038|H,-0.0619453248,-0.8805926142,-1.8259557986||Version=EM64W-G09Rev C.01|State=1-A|HF=-231.6193225|RMSD=9.185e-009|RMSF=1.297e-005|Dipole= -0.0000461,0.0001029,0.0001024|Quadrupole=-3.8652745,1.8418023,2.02347 22,1.8001978,-0.2619718,0.2999432|PG=C01 [X(C6H10)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:39:15 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=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: H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures\allyl_fragment _TS_guess_chair_opt_3-21G.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1807569696,1.1881452725,0.0012442232 H,0,-2.4909007121,0.7799637733,0.947110496 C,0,-1.5214335148,2.4109483214,-0.0013919604 H,0,-1.595056843,3.045329285,0.8645803606 H,0,-1.4296391323,2.9487904101,-0.9267434982 C,0,-2.0696141314,0.3246333991,-1.0813943887 H,0,-2.0109410004,0.7384084148,-2.0710122345 H,0,-2.5609879876,-0.631654424,-1.0386454279 C,0,0.5240371369,0.9763152567,-0.962101607 H,0,0.8342697114,1.3847205661,-1.9078314896 C,0,0.4127624681,1.8394074014,0.1208445473 H,0,0.9040814948,2.7957652573,0.0785996506 H,0,0.3536820729,1.4253029865,1.1103266446 C,0,-0.1353364269,-0.246511232,-0.9597443238 H,0,-0.2267753613,-0.7847955739,-0.0346367038 H,0,-0.0619453248,-0.8805926142,-1.8259557986 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) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.7766 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.777 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.6768 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.0206 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.4572 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.3924 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.4574 calculate D2E/DX2 analytically ! ! R14 R(5,9) 2.7765 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.3922 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.3922 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.4572 calculate D2E/DX2 analytically ! ! R21 R(7,14) 2.3923 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R24 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1924 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.188 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 86.8106 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 109.4243 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 86.8271 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 120.507 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 96.2241 calculate D2E/DX2 analytically ! ! A8 A(3,1,15) 106.9406 calculate D2E/DX2 analytically ! ! A9 A(6,1,13) 106.938 calculate D2E/DX2 analytically ! ! A10 A(13,1,14) 59.4498 calculate D2E/DX2 analytically ! ! A11 A(13,1,15) 54.8016 calculate D2E/DX2 analytically ! ! A12 A(1,3,4) 119.0088 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 118.874 calculate D2E/DX2 analytically ! ! A14 A(1,3,9) 83.7767 calculate D2E/DX2 analytically ! ! A15 A(1,3,11) 101.8423 calculate D2E/DX2 analytically ! ! A16 A(1,3,12) 127.3205 calculate D2E/DX2 analytically ! ! A17 A(4,3,5) 113.8241 calculate D2E/DX2 analytically ! ! A18 A(4,3,9) 131.081 calculate D2E/DX2 analytically ! ! A19 A(4,3,12) 87.0771 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 85.5576 calculate D2E/DX2 analytically ! ! A21 A(5,3,12) 82.2576 calculate D2E/DX2 analytically ! ! A22 A(5,3,13) 122.6556 calculate D2E/DX2 analytically ! ! A23 A(9,3,12) 48.7994 calculate D2E/DX2 analytically ! ! A24 A(9,3,13) 49.2343 calculate D2E/DX2 analytically ! ! A25 A(12,3,13) 43.5893 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 118.8718 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 119.0065 calculate D2E/DX2 analytically ! ! A28 A(1,6,16) 127.3272 calculate D2E/DX2 analytically ! ! A29 A(7,6,8) 113.8203 calculate D2E/DX2 analytically ! ! A30 A(7,6,15) 122.6606 calculate D2E/DX2 analytically ! ! A31 A(7,6,16) 82.2504 calculate D2E/DX2 analytically ! ! A32 A(8,6,14) 100.5773 calculate D2E/DX2 analytically ! ! A33 A(8,6,15) 85.5401 calculate D2E/DX2 analytically ! ! A34 A(8,6,16) 87.0906 calculate D2E/DX2 analytically ! ! A35 A(15,6,16) 43.588 calculate D2E/DX2 analytically ! ! A36 A(3,9,10) 109.4143 calculate D2E/DX2 analytically ! ! A37 A(3,9,14) 96.2262 calculate D2E/DX2 analytically ! ! A38 A(5,9,10) 86.8136 calculate D2E/DX2 analytically ! ! A39 A(5,9,14) 106.9371 calculate D2E/DX2 analytically ! ! A40 A(10,9,11) 118.196 calculate D2E/DX2 analytically ! ! A41 A(10,9,14) 118.1957 calculate D2E/DX2 analytically ! ! A42 A(11,9,14) 120.4964 calculate D2E/DX2 analytically ! ! A43 A(4,11,5) 43.5882 calculate D2E/DX2 analytically ! ! A44 A(4,11,9) 127.3176 calculate D2E/DX2 analytically ! ! A45 A(4,11,12) 87.0649 calculate D2E/DX2 analytically ! ! A46 A(4,11,13) 82.2682 calculate D2E/DX2 analytically ! ! A47 A(5,11,12) 85.5433 calculate D2E/DX2 analytically ! ! A48 A(5,11,13) 122.6677 calculate D2E/DX2 analytically ! ! A49 A(9,11,12) 119.0121 calculate D2E/DX2 analytically ! ! A50 A(9,11,13) 118.8757 calculate D2E/DX2 analytically ! ! A51 A(12,11,13) 113.8213 calculate D2E/DX2 analytically ! ! A52 A(1,13,11) 73.4539 calculate D2E/DX2 analytically ! ! A53 A(1,14,7) 49.233 calculate D2E/DX2 analytically ! ! A54 A(1,14,9) 83.773 calculate D2E/DX2 analytically ! ! A55 A(1,14,16) 131.0685 calculate D2E/DX2 analytically ! ! A56 A(6,14,9) 101.856 calculate D2E/DX2 analytically ! ! A57 A(7,14,9) 90.5123 calculate D2E/DX2 analytically ! ! A58 A(7,14,15) 122.6576 calculate D2E/DX2 analytically ! ! A59 A(7,14,16) 85.5343 calculate D2E/DX2 analytically ! ! A60 A(9,14,15) 118.8764 calculate D2E/DX2 analytically ! ! A61 A(9,14,16) 119.0095 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 113.816 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0856 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5167 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) 115.9718 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,11) 91.2287 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,12) 92.3662 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) -177.7863 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) 35.7826 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,9) -43.7289 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,11) -68.472 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,12) -67.3345 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,4) -134.0632 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,5) 79.5056 calculate D2E/DX2 analytically ! ! D13 D(14,1,3,9) -0.0059 calculate D2E/DX2 analytically ! ! D14 D(14,1,3,11) -24.749 calculate D2E/DX2 analytically ! ! D15 D(14,1,3,12) -23.6114 calculate D2E/DX2 analytically ! ! D16 D(15,1,3,4) -113.6879 calculate D2E/DX2 analytically ! ! D17 D(15,1,3,5) 99.881 calculate D2E/DX2 analytically ! ! D18 D(15,1,3,9) 20.3695 calculate D2E/DX2 analytically ! ! D19 D(15,1,3,11) -4.3737 calculate D2E/DX2 analytically ! ! D20 D(15,1,3,12) -3.2361 calculate D2E/DX2 analytically ! ! D21 D(2,1,6,7) 164.4845 calculate D2E/DX2 analytically ! ! D22 D(2,1,6,8) 18.0698 calculate D2E/DX2 analytically ! ! D23 D(2,1,6,16) -92.4061 calculate D2E/DX2 analytically ! ! D24 D(3,1,6,7) -35.814 calculate D2E/DX2 analytically ! ! D25 D(3,1,6,8) 177.7714 calculate D2E/DX2 analytically ! ! D26 D(3,1,6,16) 67.2955 calculate D2E/DX2 analytically ! ! D27 D(13,1,6,7) -99.9358 calculate D2E/DX2 analytically ! ! D28 D(13,1,6,8) 113.6495 calculate D2E/DX2 analytically ! ! D29 D(13,1,6,16) 3.1736 calculate D2E/DX2 analytically ! ! D30 D(2,1,13,11) -177.3072 calculate D2E/DX2 analytically ! ! D31 D(6,1,13,11) 64.1651 calculate D2E/DX2 analytically ! ! D32 D(14,1,13,11) 67.88 calculate D2E/DX2 analytically ! ! D33 D(15,1,13,11) 94.3278 calculate D2E/DX2 analytically ! ! D34 D(2,1,14,7) 141.084 calculate D2E/DX2 analytically ! ! D35 D(2,1,14,9) -122.8342 calculate D2E/DX2 analytically ! ! D36 D(2,1,14,16) 113.6628 calculate D2E/DX2 analytically ! ! D37 D(3,1,14,7) -96.0706 calculate D2E/DX2 analytically ! ! D38 D(3,1,14,9) 0.0113 calculate D2E/DX2 analytically ! ! D39 D(3,1,14,16) -123.4917 calculate D2E/DX2 analytically ! ! D40 D(13,1,14,7) -144.9755 calculate D2E/DX2 analytically ! ! D41 D(13,1,14,9) -48.8937 calculate D2E/DX2 analytically ! ! D42 D(13,1,14,16) -172.3967 calculate D2E/DX2 analytically ! ! D43 D(1,3,9,10) 122.8579 calculate D2E/DX2 analytically ! ! D44 D(1,3,9,14) 0.0113 calculate D2E/DX2 analytically ! ! D45 D(4,3,9,10) -113.6309 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,14) 123.5225 calculate D2E/DX2 analytically ! ! D47 D(12,3,9,10) -82.1815 calculate D2E/DX2 analytically ! ! D48 D(12,3,9,14) 154.9718 calculate D2E/DX2 analytically ! ! D49 D(13,3,9,10) -141.1004 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,14) 96.053 calculate D2E/DX2 analytically ! ! D51 D(3,5,9,11) -51.7141 calculate D2E/DX2 analytically ! ! D52 D(8,6,14,9) -177.8585 calculate D2E/DX2 analytically ! ! D53 D(14,6,15,1) 116.2574 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,4) 92.3655 calculate D2E/DX2 analytically ! ! D55 D(10,9,11,12) -18.0684 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,13) -164.5025 calculate D2E/DX2 analytically ! ! D57 D(14,9,11,4) -67.3392 calculate D2E/DX2 analytically ! ! D58 D(14,9,11,12) -177.773 calculate D2E/DX2 analytically ! ! D59 D(14,9,11,13) 35.7928 calculate D2E/DX2 analytically ! ! D60 D(3,9,14,1) -0.0059 calculate D2E/DX2 analytically ! ! D61 D(3,9,14,6) 24.7228 calculate D2E/DX2 analytically ! ! D62 D(3,9,14,7) 48.8571 calculate D2E/DX2 analytically ! ! D63 D(3,9,14,15) -79.5463 calculate D2E/DX2 analytically ! ! D64 D(3,9,14,16) 134.0342 calculate D2E/DX2 analytically ! ! D65 D(5,9,14,1) -20.3887 calculate D2E/DX2 analytically ! ! D66 D(5,9,14,6) 4.3399 calculate D2E/DX2 analytically ! ! D67 D(5,9,14,7) 28.4743 calculate D2E/DX2 analytically ! ! D68 D(5,9,14,15) -99.9292 calculate D2E/DX2 analytically ! ! D69 D(5,9,14,16) 113.6513 calculate D2E/DX2 analytically ! ! D70 D(10,9,14,1) -115.9742 calculate D2E/DX2 analytically ! ! D71 D(10,9,14,6) -91.2455 calculate D2E/DX2 analytically ! ! D72 D(10,9,14,7) -67.1112 calculate D2E/DX2 analytically ! ! D73 D(10,9,14,15) 164.4853 calculate D2E/DX2 analytically ! ! D74 D(10,9,14,16) 18.0659 calculate D2E/DX2 analytically ! ! D75 D(11,9,14,1) 43.7305 calculate D2E/DX2 analytically ! ! D76 D(11,9,14,6) 68.4592 calculate D2E/DX2 analytically ! ! D77 D(11,9,14,7) 92.5935 calculate D2E/DX2 analytically ! ! D78 D(11,9,14,15) -35.81 calculate D2E/DX2 analytically ! ! D79 D(11,9,14,16) 177.7706 calculate D2E/DX2 analytically ! ! D80 D(4,11,13,1) 49.1499 calculate D2E/DX2 analytically ! ! D81 D(5,11,13,1) 31.967 calculate D2E/DX2 analytically ! ! D82 D(9,11,13,1) -79.4432 calculate D2E/DX2 analytically ! ! D83 D(12,11,13,1) 132.4639 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 -2.180757 1.188145 0.001244 2 1 0 -2.490901 0.779964 0.947110 3 6 0 -1.521434 2.410948 -0.001392 4 1 0 -1.595057 3.045329 0.864580 5 1 0 -1.429639 2.948790 -0.926743 6 6 0 -2.069614 0.324633 -1.081394 7 1 0 -2.010941 0.738408 -2.071012 8 1 0 -2.560988 -0.631654 -1.038645 9 6 0 0.524037 0.976315 -0.962102 10 1 0 0.834270 1.384721 -1.907831 11 6 0 0.412762 1.839407 0.120845 12 1 0 0.904081 2.795765 0.078600 13 1 0 0.353682 1.425303 1.110327 14 6 0 -0.135336 -0.246511 -0.959744 15 1 0 -0.226775 -0.784796 -0.034637 16 1 0 -0.061945 -0.880593 -1.825956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389231 2.121234 0.000000 4 H 2.130147 2.437464 1.075996 0.000000 5 H 2.127254 3.056373 1.074233 1.801534 0.000000 6 C 1.389285 2.121236 2.412388 3.378492 2.705492 7 H 2.127286 3.056330 2.705612 3.756667 2.555983 8 H 2.130168 2.437377 3.378461 4.251529 3.756602 9 C 2.879031 3.574003 2.676768 3.479676 2.776465 10 H 3.574017 4.424159 3.199530 4.042959 2.921324 11 C 2.676712 3.199437 2.020573 2.457383 2.392199 12 H 3.479462 4.042731 2.457154 2.631680 2.545660 13 H 2.776633 2.921430 2.392378 2.546068 3.106590 14 C 2.676842 3.199755 3.146712 4.036726 3.447646 15 H 2.777018 2.922082 3.448191 4.165410 4.022735 16 H 3.479612 4.043163 4.036506 5.000228 4.164534 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.075994 1.801501 0.000000 9 C 2.676929 2.777120 3.479771 0.000000 10 H 3.199894 2.922254 4.043393 1.075846 0.000000 11 C 3.146762 3.448300 4.036552 1.389274 2.121305 12 H 4.036700 4.165442 5.000215 2.130233 2.437587 13 H 3.447822 4.022957 4.164668 2.127339 3.056451 14 C 2.020504 2.392253 2.457305 1.389275 2.121302 15 H 2.392193 3.106481 2.545591 2.127304 3.056383 16 H 2.457168 2.545545 2.631927 2.130194 2.437529 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.074266 1.801546 0.000000 14 C 2.412290 3.378460 2.705420 0.000000 15 H 2.705480 3.756604 2.555857 1.074214 0.000000 16 H 3.378429 4.251605 3.756548 1.075996 1.801436 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 1.412455 -0.000331 0.277647 2 1 0 1.804376 -0.000526 1.279576 3 6 0 0.976849 -1.206328 -0.256938 4 1 0 1.300591 -2.126051 0.198108 5 1 0 0.822236 -1.277875 -1.317576 6 6 0 0.977342 1.206060 -0.256590 7 1 0 0.823259 1.278108 -1.317280 8 1 0 1.301301 2.125478 0.198915 9 6 0 -1.412501 0.000179 -0.277728 10 1 0 -1.804449 0.000099 -1.279636 11 6 0 -0.977279 -1.205957 0.256968 12 1 0 -1.301088 -2.125649 -0.198131 13 1 0 -0.822879 -1.277567 1.317666 14 6 0 -0.976898 1.206332 0.256620 15 1 0 -0.822746 1.278291 1.317277 16 1 0 -1.300404 2.125956 -0.198795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907060 4.0335564 2.4716106 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 231.7580480829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures\allyl_fragment _TS_guess_chair_opt_3-21G.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) = -231.619322453 A.U. after 1 cycles Convg = 0.1289D-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= 7.14D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.39D-10 5.52D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.33D-11 1.59D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.84D-12 4.14D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.62D-14 6.73D-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= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-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 4.88D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20674 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88003 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98265 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12135 1.14692 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48861 1.61265 1.62742 1.67683 Alpha virt. eigenvalues -- 1.77721 1.95835 2.00057 2.28237 2.30810 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303750 0.407686 0.438467 -0.044484 -0.049738 0.438424 2 H 0.407686 0.468732 -0.042377 -0.002377 0.002274 -0.042377 3 C 0.438467 -0.042377 5.373125 0.387651 0.397091 -0.112829 4 H -0.044484 -0.002377 0.387651 0.471732 -0.024069 0.003384 5 H -0.049738 0.002274 0.397091 -0.024069 0.474379 0.000556 6 C 0.438424 -0.042377 -0.112829 0.003384 0.000556 5.373098 7 H -0.049736 0.002274 0.000555 -0.000042 0.001855 0.397084 8 H -0.044485 -0.002379 0.003385 -0.000062 -0.000042 0.387647 9 C -0.052650 0.000010 -0.055808 0.001082 -0.006392 -0.055790 10 H 0.000010 0.000004 0.000215 -0.000016 0.000398 0.000217 11 C -0.055806 0.000215 0.093274 -0.010538 -0.021005 -0.018447 12 H 0.001083 -0.000016 -0.010549 -0.000292 -0.000563 0.000187 13 H -0.006392 0.000398 -0.020996 -0.000562 0.000959 0.000461 14 C -0.055791 0.000218 -0.018445 0.000187 0.000461 0.093349 15 H -0.006387 0.000397 0.000460 -0.000011 -0.000005 -0.021005 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010550 7 8 9 10 11 12 1 C -0.049736 -0.044485 -0.052650 0.000010 -0.055806 0.001083 2 H 0.002274 -0.002379 0.000010 0.000004 0.000215 -0.000016 3 C 0.000555 0.003385 -0.055808 0.000215 0.093274 -0.010549 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010538 -0.000292 5 H 0.001855 -0.000042 -0.006392 0.000398 -0.021005 -0.000563 6 C 0.397084 0.387647 -0.055790 0.000217 -0.018447 0.000187 7 H 0.474395 -0.024076 -0.006384 0.000397 0.000460 -0.000011 8 H -0.024076 0.471765 0.001083 -0.000016 0.000187 0.000000 9 C -0.006384 0.001083 5.303764 0.407689 0.438484 -0.044476 10 H 0.000397 -0.000016 0.407689 0.468690 -0.042363 -0.002376 11 C 0.000460 0.000187 0.438484 -0.042363 5.373108 0.387639 12 H -0.000011 0.000000 -0.044476 -0.002376 0.387639 0.471748 13 H -0.000005 -0.000011 -0.049729 0.002273 0.397088 -0.024072 14 C -0.020999 -0.010543 0.438434 -0.042363 -0.112871 0.003385 15 H 0.000959 -0.000563 -0.049728 0.002273 0.000555 -0.000042 16 H -0.000564 -0.000292 -0.044479 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006392 -0.055791 -0.006387 0.001083 2 H 0.000398 0.000218 0.000397 -0.000016 3 C -0.020996 -0.018445 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093349 -0.021005 -0.010550 7 H -0.000005 -0.020999 0.000959 -0.000564 8 H -0.000011 -0.010543 -0.000563 -0.000292 9 C -0.049729 0.438434 -0.049728 -0.044479 10 H 0.002273 -0.042363 0.002273 -0.002378 11 C 0.397088 -0.112871 0.000555 0.003386 12 H -0.024072 0.003385 -0.000042 -0.000062 13 H 0.474378 0.000556 0.001855 -0.000042 14 C 0.000556 5.373058 0.397088 0.387643 15 H 0.001855 0.397088 0.474383 -0.024080 16 H -0.000042 0.387643 -0.024080 0.471771 Mulliken atomic charges: 1 1 C -0.225033 2 H 0.207333 3 C -0.433406 4 H 0.218417 5 H 0.223850 6 C -0.433410 7 H 0.223838 8 H 0.218401 9 C -0.225112 10 H 0.207345 11 C -0.433366 12 H 0.218417 13 H 0.223840 14 C -0.433367 15 H 0.223849 16 H 0.218403 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017700 3 C 0.008861 6 C 0.008829 9 C -0.017767 11 C 0.008892 14 C 0.008885 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212364 2 H 0.027432 3 C 0.084120 4 H 0.018051 5 H -0.009711 6 C 0.084127 7 H -0.009724 8 H 0.018007 9 C -0.212463 10 H 0.027463 11 C 0.084229 12 H 0.018029 13 H -0.009719 14 C 0.084244 15 H -0.009719 16 H 0.017997 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184931 2 H 0.000000 3 C 0.092460 4 H 0.000000 5 H 0.000000 6 C 0.092410 7 H 0.000000 8 H 0.000000 9 C -0.185000 10 H 0.000000 11 C 0.092540 12 H 0.000000 13 H 0.000000 14 C 0.092521 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3741 YY= -35.6420 ZZ= -36.8766 XY= 0.0015 XZ= 2.0261 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3223 ZZ= 2.0876 XY= 0.0015 XZ= 2.0261 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= -0.0026 ZZZ= 0.0002 XYY= 0.0013 XXY= -0.0005 XXZ= 0.0001 XZZ= -0.0008 YZZ= 0.0011 YYZ= 0.0002 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6521 YYYY= -308.2143 ZZZZ= -86.4979 XXXY= 0.0091 XXXZ= 13.2417 YYYX= 0.0018 YYYZ= -0.0006 ZZZX= 2.6559 ZZZY= -0.0006 XXYY= -111.4814 XXZZ= -73.4653 YYZZ= -68.8262 XXYZ= -0.0011 YYXZ= 4.0262 ZZXY= 0.0012 N-N= 2.317580480829D+02 E-N=-1.001856874415D+03 KE= 2.312266035966D+02 Exact polarizability: 64.161 0.002 70.942 5.802 -0.001 49.763 Approx polarizability: 63.865 0.001 69.194 7.399 -0.001 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9724 -0.0003 -0.0002 0.0004 1.1418 2.1671 Low frequencies --- 3.0458 209.5724 395.9539 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9724 209.5724 395.9539 Red. masses -- 9.8848 2.2191 6.7649 Frc consts -- 3.8967 0.0574 0.6249 IR Inten -- 5.8530 1.5754 0.0000 Raman Activ -- 0.0000 0.0000 16.9259 Depolar (P) -- 0.2856 0.2397 0.3835 Depolar (U) -- 0.4443 0.3867 0.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 13 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1830 422.0455 497.1047 Red. masses -- 4.3763 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0001 6.3544 0.0000 Raman Activ -- 17.2236 0.0004 3.8822 Depolar (P) -- 0.7500 0.7499 0.5426 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 5 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1108 574.8096 876.1975 Red. masses -- 1.5775 2.6373 1.6028 Frc consts -- 0.2592 0.5134 0.7250 IR Inten -- 1.2919 0.0000 171.5728 Raman Activ -- 0.0000 36.1995 0.0067 Depolar (P) -- 0.6917 0.7495 0.7244 Depolar (U) -- 0.8178 0.8568 0.8402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.34 0.00 0.18 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.32 0.00 0.17 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 -0.35 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 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.35 -0.03 0.11 10 11 12 A A A Frequencies -- 876.6530 905.2179 909.6668 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5704 0.5581 IR Inten -- 0.1162 30.2064 0.0014 Raman Activ -- 9.7464 0.0000 0.7405 Depolar (P) -- 0.7223 0.7020 0.7500 Depolar (U) -- 0.8388 0.8249 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 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 -0.03 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 1 0.30 -0.02 -0.15 -0.42 -0.02 0.17 0.20 -0.11 -0.25 5 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 6 6 0.01 0.03 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 0.30 0.02 -0.15 0.42 -0.02 -0.17 -0.20 -0.11 0.25 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 -0.32 -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 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 16 1 -0.32 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.1686 1087.1712 1097.1324 Red. masses -- 1.2972 1.9467 1.2732 Frc consts -- 0.7939 1.3556 0.9030 IR Inten -- 3.4817 0.0000 38.4027 Raman Activ -- 0.0000 36.3769 0.0000 Depolar (P) -- 0.6488 0.1282 0.1698 Depolar (U) -- 0.7870 0.2272 0.2903 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 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 5 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 8 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 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 0.02 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 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4219 1135.3498 1137.2846 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0001 4.2905 2.7773 Raman Activ -- 3.5587 0.0000 0.0000 Depolar (P) -- 0.7500 0.6208 0.4511 Depolar (U) -- 0.8571 0.7660 0.6217 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 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 8 1 0.26 -0.16 0.10 -0.31 0.27 -0.09 0.24 -0.12 0.06 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 0.27 -0.10 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 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 16 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9122 1221.9523 1247.3281 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9759 12.5885 7.7133 Depolar (P) -- 0.6642 0.0862 0.7500 Depolar (U) -- 0.7983 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 7 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1186 1367.8186 1391.5494 Red. masses -- 1.3422 1.4595 1.8721 Frc consts -- 1.2697 1.6089 2.1359 IR Inten -- 6.2054 2.9379 0.0000 Raman Activ -- 0.0000 0.0000 23.8822 Depolar (P) -- 0.6238 0.7419 0.2107 Depolar (U) -- 0.7683 0.8518 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8576 1414.4088 1575.2150 Red. masses -- 1.3655 1.9621 1.4007 Frc consts -- 1.6037 2.3127 2.0478 IR Inten -- 0.0000 1.1724 4.9113 Raman Activ -- 26.1162 0.0003 0.0000 Depolar (P) -- 0.7500 0.7293 0.6871 Depolar (U) -- 0.8571 0.8435 0.8146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9517 1677.7047 1679.4545 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0326 IR Inten -- 0.0000 0.1979 11.5291 Raman Activ -- 18.3216 0.0001 0.0016 Depolar (P) -- 0.7500 0.7363 0.7470 Depolar (U) -- 0.8571 0.8481 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 7 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 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 0.32 0.04 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.32 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6978 1731.9902 3299.1546 Red. masses -- 1.2185 2.5166 1.0604 Frc consts -- 2.0280 4.4478 6.8003 IR Inten -- 0.0010 0.0000 18.7299 Raman Activ -- 18.7486 3.3368 0.6826 Depolar (P) -- 0.7470 0.7500 0.7434 Depolar (U) -- 0.8552 0.8571 0.8528 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.01 -0.03 -0.01 4 1 0.06 0.15 0.32 -0.03 -0.02 -0.22 -0.12 0.35 -0.18 5 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.05 0.01 0.29 6 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 7 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.22 8 1 0.06 -0.15 0.32 0.03 -0.02 0.22 -0.10 -0.28 -0.15 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 0.26 11 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.12 -0.36 -0.19 13 1 0.07 0.33 0.05 0.04 0.32 0.06 0.05 -0.01 0.30 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 15 1 0.07 -0.33 0.05 -0.04 0.32 -0.06 0.04 0.01 0.21 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.09 0.28 -0.14 34 35 36 A A A Frequencies -- 3299.6580 3303.9649 3306.0195 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8393 6.8073 IR Inten -- 0.2621 0.0296 42.1323 Raman Activ -- 48.0794 149.0885 0.0953 Depolar (P) -- 0.7493 0.2685 0.3867 Depolar (U) -- 0.8567 0.4233 0.5577 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 0.01 0.00 0.04 0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.09 -0.28 0.14 -0.11 0.31 -0.16 -0.11 0.31 -0.16 5 1 -0.05 -0.01 -0.28 0.04 0.01 0.24 0.05 0.01 0.33 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 0.06 -0.02 0.35 0.04 -0.01 0.22 -0.06 0.02 -0.34 8 1 -0.12 -0.36 -0.19 -0.10 -0.28 -0.15 0.11 0.32 0.17 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.01 0.00 0.03 -0.14 0.00 -0.36 0.01 0.00 0.02 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.10 0.29 0.15 0.10 0.30 0.15 0.10 0.30 0.16 13 1 -0.05 0.01 -0.29 -0.04 0.01 -0.23 -0.05 0.01 -0.33 14 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 15 1 0.06 0.01 0.34 -0.04 -0.01 -0.22 0.06 0.02 0.34 16 1 -0.12 0.35 -0.19 0.10 -0.29 0.15 -0.11 0.32 -0.17 37 38 39 A A A Frequencies -- 3316.8880 3319.4673 3372.4793 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0351 7.4692 IR Inten -- 26.5684 0.0056 6.2251 Raman Activ -- 0.0712 319.9274 0.0202 Depolar (P) -- 0.1127 0.1415 0.5994 Depolar (U) -- 0.2025 0.2479 0.7495 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 0.51 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 5 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 0.06 -0.03 0.36 8 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.57 -0.21 0.00 -0.53 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 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.30 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.37 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.02 0.27 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.0893 3378.4939 3382.9926 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4933 7.4892 7.4994 IR Inten -- 0.0043 0.0084 43.2852 Raman Activ -- 122.9176 94.9396 0.0272 Depolar (P) -- 0.6482 0.7418 0.7332 Depolar (U) -- 0.7866 0.8517 0.8461 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 -0.15 0.02 0.00 0.04 -0.06 0.00 -0.16 3 6 0.01 -0.02 0.03 -0.02 0.03 -0.05 0.01 -0.02 0.04 4 1 -0.07 0.20 -0.10 0.12 -0.34 0.16 -0.09 0.27 -0.13 5 1 -0.04 -0.02 -0.24 0.07 0.03 0.45 -0.06 -0.03 -0.36 6 6 0.02 0.03 0.05 0.01 0.01 0.03 0.01 0.02 0.04 7 1 -0.07 0.03 -0.43 -0.04 0.02 -0.27 -0.06 0.03 -0.37 8 1 -0.12 -0.34 -0.17 -0.07 -0.20 -0.09 -0.09 -0.27 -0.13 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.06 0.00 0.16 -0.01 0.00 -0.04 -0.06 0.00 -0.16 11 6 -0.02 -0.03 -0.05 -0.01 -0.02 -0.03 0.01 0.02 0.04 12 1 0.11 0.34 0.16 0.07 0.20 0.10 -0.09 -0.26 -0.13 13 1 0.07 -0.03 0.43 0.04 -0.02 0.28 -0.05 0.03 -0.35 14 6 -0.01 0.02 -0.03 0.02 -0.03 0.05 0.01 -0.02 0.04 15 1 0.04 0.02 0.26 -0.07 -0.03 -0.44 -0.06 -0.03 -0.37 16 1 0.07 -0.21 0.10 -0.11 0.33 -0.16 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12934 447.43176 730.18832 X 0.99990 0.00012 0.01382 Y -0.00012 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59071 4.03356 2.47161 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.4 (Joules/Mol) 95.77160 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.69 603.11 607.23 715.22 (Kelvin) 759.83 827.02 1260.65 1261.31 1302.41 1308.81 1466.35 1564.19 1578.53 1593.33 1633.51 1636.30 1676.05 1758.11 1794.62 1823.10 1967.98 2002.13 2031.35 2035.02 2266.38 2310.60 2413.84 2416.36 2418.15 2491.94 4746.74 4747.47 4753.66 4756.62 4772.26 4775.97 4852.24 4860.31 4860.89 4867.37 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814271D-57 -57.089231 -131.452812 Total V=0 0.129347D+14 13.111757 30.190936 Vib (Bot) 0.217159D-69 -69.663223 -160.405499 Vib (Bot) 1 0.947884D+00 -0.023245 -0.053524 Vib (Bot) 2 0.451473D+00 -0.345368 -0.795239 Vib (Bot) 3 0.419146D+00 -0.377634 -0.869536 Vib (Bot) 4 0.415393D+00 -0.381541 -0.878531 Vib (Bot) 5 0.331469D+00 -0.479557 -1.104220 Vib (Bot) 6 0.303365D+00 -0.518035 -1.192819 Vib (Bot) 7 0.266477D+00 -0.574340 -1.322467 Vib (V=0) 0.344957D+01 0.537765 1.238249 Vib (V=0) 1 0.157167D+01 0.196362 0.452141 Vib (V=0) 2 0.117367D+01 0.069545 0.160134 Vib (V=0) 3 0.115244D+01 0.061620 0.141885 Vib (V=0) 4 0.115004D+01 0.060713 0.139796 Vib (V=0) 5 0.109989D+01 0.041351 0.095213 Vib (V=0) 6 0.108483D+01 0.035363 0.081427 Vib (V=0) 7 0.106658D+01 0.027992 0.064455 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128291D+06 5.108195 11.762054 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028342 -0.000021644 0.000004532 2 1 0.000003376 0.000005756 0.000001043 3 6 0.000000412 -0.000007413 -0.000006250 4 1 0.000012129 -0.000003578 -0.000003862 5 1 -0.000012174 0.000011629 0.000002991 6 6 0.000026962 0.000022079 -0.000006038 7 1 -0.000001457 -0.000003807 -0.000000923 8 1 0.000005363 0.000000258 -0.000000831 9 6 0.000008539 0.000001609 0.000042101 10 1 -0.000008958 0.000004331 -0.000000008 11 6 0.000007695 0.000005790 -0.000007419 12 1 -0.000000143 -0.000017673 0.000000165 13 1 0.000004677 0.000009594 -0.000021147 14 6 -0.000027636 -0.000006027 -0.000024889 15 1 0.000004779 -0.000005068 0.000020043 16 1 0.000004778 0.000004165 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042101 RMS 0.000012971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017520 RMS 0.000003672 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 --- -0.03430 0.00271 0.00618 0.00816 0.00869 Eigenvalues --- 0.00947 0.01057 0.01304 0.01443 0.01553 Eigenvalues --- 0.01743 0.01798 0.02062 0.02264 0.02434 Eigenvalues --- 0.02609 0.02865 0.03746 0.04337 0.04480 Eigenvalues --- 0.04778 0.06228 0.06413 0.07375 0.07977 Eigenvalues --- 0.08743 0.09764 0.11624 0.24840 0.25342 Eigenvalues --- 0.26510 0.28532 0.29255 0.29749 0.31400 Eigenvalues --- 0.32036 0.35621 0.38481 0.38925 0.39237 Eigenvalues --- 0.40041 0.45960 Eigenvectors required to have negative eigenvalues: R18 R10 R20 R13 R11 1 -0.35970 0.31592 -0.23216 0.20743 0.19583 R19 D27 R21 R15 D79 1 -0.14041 -0.13759 -0.13251 0.13061 0.12663 Angle between quadratic step and forces= 68.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017525 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62527 0.00000 0.00000 0.00007 0.00007 2.62534 R3 2.62537 0.00000 0.00000 -0.00003 -0.00003 2.62534 R4 5.24708 0.00000 0.00000 0.00045 0.00045 5.24753 R5 5.05850 0.00000 0.00000 -0.00015 -0.00015 5.05834 R6 5.24780 0.00000 0.00000 -0.00027 -0.00027 5.24753 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 5.05836 -0.00001 0.00000 -0.00001 -0.00001 5.05834 R10 3.81833 0.00000 0.00000 -0.00027 -0.00027 3.81806 R11 4.64335 0.00000 0.00000 -0.00004 -0.00004 4.64331 R12 4.52094 0.00000 0.00000 -0.00024 -0.00024 4.52070 R13 4.64378 0.00000 0.00000 -0.00047 -0.00047 4.64331 R14 5.24676 0.00000 0.00000 0.00077 0.00077 5.24753 R15 4.52060 0.00000 0.00000 0.00010 0.00010 4.52070 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 3.81820 -0.00001 0.00000 -0.00014 -0.00014 3.81806 R19 4.52059 0.00000 0.00000 0.00011 0.00011 4.52070 R20 4.64337 0.00000 0.00000 -0.00007 -0.00007 4.64331 R21 4.52070 0.00000 0.00000 0.00000 0.00000 4.52070 R22 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R23 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R24 2.62535 0.00000 0.00000 -0.00001 -0.00001 2.62534 R25 2.03337 -0.00001 0.00000 -0.00004 -0.00004 2.03333 R26 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R27 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R28 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A2 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A3 1.51513 0.00000 0.00000 0.00007 0.00007 1.51520 A4 1.90981 0.00000 0.00000 -0.00019 -0.00019 1.90962 A5 1.51542 0.00000 0.00000 -0.00022 -0.00022 1.51520 A6 2.10324 -0.00001 0.00000 -0.00010 -0.00010 2.10314 A7 1.67943 0.00000 0.00000 0.00001 0.00001 1.67943 A8 1.86646 0.00000 0.00000 -0.00006 -0.00006 1.86640 A9 1.86642 -0.00001 0.00000 -0.00002 -0.00002 1.86640 A10 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A11 0.95647 0.00000 0.00000 0.00004 0.00004 0.95651 A12 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A13 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A14 1.46218 0.00000 0.00000 -0.00002 -0.00002 1.46216 A15 1.77748 0.00000 0.00000 0.00014 0.00014 1.77762 A16 2.22216 0.00000 0.00000 0.00012 0.00012 2.22228 A17 1.98660 0.00000 0.00000 -0.00009 -0.00009 1.98651 A18 2.28779 0.00000 0.00000 -0.00016 -0.00016 2.28763 A19 1.51978 0.00000 0.00000 0.00003 0.00003 1.51981 A20 1.49326 0.00000 0.00000 -0.00029 -0.00029 1.49297 A21 1.43567 0.00000 0.00000 0.00002 0.00002 1.43568 A22 2.14074 0.00000 0.00000 0.00017 0.00017 2.14092 A23 0.85171 -0.00001 0.00000 -0.00002 -0.00002 0.85169 A24 0.85930 -0.00001 0.00000 0.00000 0.00000 0.85930 A25 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A26 2.07470 0.00001 0.00000 0.00004 0.00004 2.07474 A27 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A28 2.22228 0.00000 0.00000 0.00000 0.00000 2.22228 A29 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A30 2.14083 0.00000 0.00000 0.00009 0.00009 2.14092 A31 1.43554 0.00000 0.00000 0.00015 0.00015 1.43568 A32 1.75541 0.00000 0.00000 -0.00012 -0.00012 1.75528 A33 1.49296 0.00000 0.00000 0.00002 0.00002 1.49297 A34 1.52002 0.00000 0.00000 -0.00021 -0.00021 1.51981 A35 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A36 1.90964 0.00000 0.00000 -0.00002 -0.00002 1.90962 A37 1.67946 0.00000 0.00000 -0.00003 -0.00003 1.67943 A38 1.51518 0.00000 0.00000 0.00002 0.00002 1.51520 A39 1.86641 0.00000 0.00000 0.00000 0.00000 1.86640 A40 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A41 2.06290 0.00000 0.00000 -0.00008 -0.00008 2.06283 A42 2.10306 0.00001 0.00000 0.00008 0.00008 2.10314 A43 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A44 2.22211 0.00000 0.00000 0.00017 0.00017 2.22228 A45 1.51957 0.00000 0.00000 0.00024 0.00024 1.51981 A46 1.43585 0.00000 0.00000 -0.00017 -0.00017 1.43568 A47 1.49301 0.00000 0.00000 -0.00004 -0.00004 1.49297 A48 2.14095 0.00000 0.00000 -0.00004 -0.00004 2.14092 A49 2.07715 0.00000 0.00000 -0.00008 -0.00008 2.07707 A50 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A51 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98651 A52 1.28201 0.00000 0.00000 -0.00016 -0.00016 1.28185 A53 0.85928 0.00000 0.00000 0.00002 0.00002 0.85930 A54 1.46212 0.00000 0.00000 0.00004 0.00004 1.46216 A55 2.28758 0.00000 0.00000 0.00006 0.00006 2.28763 A56 1.77772 0.00000 0.00000 -0.00010 -0.00010 1.77762 A57 1.57974 0.00000 0.00000 -0.00020 -0.00020 1.57954 A58 2.14078 0.00000 0.00000 0.00014 0.00014 2.14092 A59 1.49286 0.00000 0.00000 0.00012 0.00012 1.49297 A60 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A61 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A62 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 D1 -0.31565 0.00000 0.00000 0.00009 0.00009 -0.31556 D2 -2.87136 0.00000 0.00000 0.00032 0.00032 -2.87103 D3 2.02409 0.00000 0.00000 -0.00013 -0.00013 2.02396 D4 1.59224 0.00000 0.00000 0.00000 0.00000 1.59224 D5 1.61209 0.00000 0.00000 0.00021 0.00021 1.61230 D6 -3.10296 0.00000 0.00000 0.00027 0.00027 -3.10268 D7 0.62452 0.00001 0.00000 0.00051 0.00051 0.62503 D8 -0.76321 0.00000 0.00000 0.00005 0.00005 -0.76316 D9 -1.19506 0.00000 0.00000 0.00019 0.00019 -1.19487 D10 -1.17521 0.00000 0.00000 0.00039 0.00039 -1.17482 D11 -2.33984 0.00000 0.00000 0.00032 0.00032 -2.33952 D12 1.38764 0.00000 0.00000 0.00056 0.00056 1.38819 D13 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D14 -0.43195 0.00000 0.00000 0.00024 0.00024 -0.43172 D15 -0.41210 0.00000 0.00000 0.00044 0.00044 -0.41166 D16 -1.98423 0.00000 0.00000 0.00039 0.00039 -1.98384 D17 1.74325 0.00001 0.00000 0.00062 0.00062 1.74388 D18 0.35551 0.00000 0.00000 0.00017 0.00017 0.35568 D19 -0.07633 0.00000 0.00000 0.00030 0.00030 -0.07603 D20 -0.05648 0.00000 0.00000 0.00051 0.00051 -0.05597 D21 2.87080 0.00000 0.00000 0.00024 0.00024 2.87103 D22 0.31538 0.00000 0.00000 0.00019 0.00019 0.31556 D23 -1.61279 0.00001 0.00000 0.00049 0.00049 -1.61230 D24 -0.62507 0.00000 0.00000 0.00004 0.00004 -0.62503 D25 3.10270 0.00000 0.00000 -0.00001 -0.00001 3.10268 D26 1.17453 0.00000 0.00000 0.00029 0.00029 1.17482 D27 -1.74421 0.00000 0.00000 0.00033 0.00033 -1.74388 D28 1.98356 0.00000 0.00000 0.00028 0.00028 1.98384 D29 0.05539 0.00001 0.00000 0.00058 0.00058 0.05597 D30 -3.09459 0.00000 0.00000 -0.00026 -0.00026 -3.09486 D31 1.11989 -0.00001 0.00000 -0.00034 -0.00034 1.11955 D32 1.18473 0.00000 0.00000 0.00002 0.00002 1.18475 D33 1.64633 0.00000 0.00000 0.00006 0.00006 1.64639 D34 2.46238 0.00000 0.00000 0.00020 0.00020 2.46258 D35 -2.14386 0.00000 0.00000 -0.00011 -0.00011 -2.14397 D36 1.98379 0.00000 0.00000 -0.00013 -0.00013 1.98366 D37 -1.67675 0.00000 0.00000 0.00012 0.00012 -1.67663 D38 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D39 -2.15534 0.00000 0.00000 -0.00022 -0.00022 -2.15555 D40 -2.53030 0.00000 0.00000 0.00044 0.00044 -2.52987 D41 -0.85336 0.00001 0.00000 0.00012 0.00012 -0.85323 D42 -3.00889 0.00001 0.00000 0.00010 0.00010 -3.00879 D43 2.14428 0.00000 0.00000 -0.00030 -0.00030 2.14397 D44 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D45 -1.98323 0.00000 0.00000 -0.00043 -0.00043 -1.98366 D46 2.15587 0.00000 0.00000 -0.00032 -0.00032 2.15555 D47 -1.43434 0.00000 0.00000 0.00009 0.00009 -1.43425 D48 2.70477 0.00000 0.00000 0.00020 0.00020 2.70496 D49 -2.46267 0.00000 0.00000 0.00008 0.00008 -2.46258 D50 1.67644 0.00000 0.00000 0.00019 0.00019 1.67663 D51 -0.90258 0.00000 0.00000 -0.00023 -0.00023 -0.90281 D52 -3.10422 0.00000 0.00000 -0.00032 -0.00032 -3.10453 D53 2.02907 0.00001 0.00000 0.00033 0.00033 2.02941 D54 1.61208 0.00000 0.00000 0.00022 0.00022 1.61230 D55 -0.31535 0.00000 0.00000 -0.00021 -0.00021 -0.31556 D56 -2.87111 0.00000 0.00000 0.00008 0.00008 -2.87103 D57 -1.17529 0.00000 0.00000 0.00047 0.00047 -1.17482 D58 -3.10272 0.00000 0.00000 0.00004 0.00004 -3.10268 D59 0.62470 0.00000 0.00000 0.00033 0.00033 0.62503 D60 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D61 0.43149 0.00000 0.00000 0.00022 0.00022 0.43172 D62 0.85272 0.00000 0.00000 0.00016 0.00016 0.85288 D63 -1.38835 0.00000 0.00000 0.00015 0.00015 -1.38819 D64 2.33934 0.00000 0.00000 0.00019 0.00019 2.33952 D65 -0.35585 0.00000 0.00000 0.00017 0.00017 -0.35568 D66 0.07575 0.00000 0.00000 0.00028 0.00028 0.07603 D67 0.49697 0.00000 0.00000 0.00022 0.00022 0.49719 D68 -1.74409 0.00000 0.00000 0.00022 0.00022 -1.74388 D69 1.98359 0.00000 0.00000 0.00025 0.00025 1.98384 D70 -2.02413 0.00000 0.00000 0.00017 0.00017 -2.02396 D71 -1.59254 0.00000 0.00000 0.00029 0.00029 -1.59224 D72 -1.17131 0.00000 0.00000 0.00023 0.00023 -1.17108 D73 2.87081 0.00000 0.00000 0.00022 0.00022 2.87103 D74 0.31531 0.00000 0.00000 0.00026 0.00026 0.31556 D75 0.76324 0.00000 0.00000 -0.00008 -0.00008 0.76316 D76 1.19484 0.00000 0.00000 0.00004 0.00004 1.19487 D77 1.61606 0.00000 0.00000 -0.00002 -0.00002 1.61604 D78 -0.62500 0.00000 0.00000 -0.00003 -0.00003 -0.62503 D79 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D80 0.85783 0.00000 0.00000 0.00002 0.00002 0.85785 D81 0.55793 0.00000 0.00000 0.00032 0.00032 0.55825 D82 -1.38655 0.00000 0.00000 -0.00007 -0.00007 -1.38661 D83 2.31193 0.00000 0.00000 0.00022 0.00022 2.31215 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-2.469122D-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) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7766 -DE/DX = 0.0 ! ! R5 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,15) 2.777 -DE/DX = 0.0 ! ! R7 R(3,4) 1.076 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,9) 2.6768 -DE/DX = 0.0 ! ! R10 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R11 R(3,12) 2.4572 -DE/DX = 0.0 ! ! R12 R(3,13) 2.3924 -DE/DX = 0.0 ! ! R13 R(4,11) 2.4574 -DE/DX = 0.0 ! ! R14 R(5,9) 2.7765 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R17 R(6,8) 1.076 -DE/DX = 0.0 ! ! R18 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R19 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R20 R(6,16) 2.4572 -DE/DX = 0.0 ! ! R21 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R23 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R24 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R25 R(11,12) 1.076 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R28 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1924 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.188 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.8106 -DE/DX = 0.0 ! ! A4 A(2,1,14) 109.4243 -DE/DX = 0.0 ! ! A5 A(2,1,15) 86.8271 -DE/DX = 0.0 ! ! A6 A(3,1,6) 120.507 -DE/DX = 0.0 ! ! A7 A(3,1,14) 96.2241 -DE/DX = 0.0 ! ! A8 A(3,1,15) 106.9406 -DE/DX = 0.0 ! ! A9 A(6,1,13) 106.938 -DE/DX = 0.0 ! ! A10 A(13,1,14) 59.4498 -DE/DX = 0.0 ! ! A11 A(13,1,15) 54.8016 -DE/DX = 0.0 ! ! A12 A(1,3,4) 119.0088 -DE/DX = 0.0 ! ! A13 A(1,3,5) 118.874 -DE/DX = 0.0 ! ! A14 A(1,3,9) 83.7767 -DE/DX = 0.0 ! ! A15 A(1,3,11) 101.8423 -DE/DX = 0.0 ! ! A16 A(1,3,12) 127.3205 -DE/DX = 0.0 ! ! A17 A(4,3,5) 113.8241 -DE/DX = 0.0 ! ! A18 A(4,3,9) 131.081 -DE/DX = 0.0 ! ! A19 A(4,3,12) 87.0771 -DE/DX = 0.0 ! ! A20 A(4,3,13) 85.5576 -DE/DX = 0.0 ! ! A21 A(5,3,12) 82.2576 -DE/DX = 0.0 ! ! A22 A(5,3,13) 122.6556 -DE/DX = 0.0 ! ! A23 A(9,3,12) 48.7994 -DE/DX = 0.0 ! ! A24 A(9,3,13) 49.2343 -DE/DX = 0.0 ! ! A25 A(12,3,13) 43.5893 -DE/DX = 0.0 ! ! A26 A(1,6,7) 118.8718 -DE/DX = 0.0 ! ! A27 A(1,6,8) 119.0065 -DE/DX = 0.0 ! ! A28 A(1,6,16) 127.3272 -DE/DX = 0.0 ! ! A29 A(7,6,8) 113.8203 -DE/DX = 0.0 ! ! A30 A(7,6,15) 122.6606 -DE/DX = 0.0 ! ! A31 A(7,6,16) 82.2504 -DE/DX = 0.0 ! ! A32 A(8,6,14) 100.5773 -DE/DX = 0.0 ! ! A33 A(8,6,15) 85.5401 -DE/DX = 0.0 ! ! A34 A(8,6,16) 87.0906 -DE/DX = 0.0 ! ! A35 A(15,6,16) 43.588 -DE/DX = 0.0 ! ! A36 A(3,9,10) 109.4143 -DE/DX = 0.0 ! ! A37 A(3,9,14) 96.2262 -DE/DX = 0.0 ! ! A38 A(5,9,10) 86.8136 -DE/DX = 0.0 ! ! A39 A(5,9,14) 106.9371 -DE/DX = 0.0 ! ! A40 A(10,9,11) 118.196 -DE/DX = 0.0 ! ! A41 A(10,9,14) 118.1957 -DE/DX = 0.0 ! ! A42 A(11,9,14) 120.4964 -DE/DX = 0.0 ! ! A43 A(4,11,5) 43.5882 -DE/DX = 0.0 ! ! A44 A(4,11,9) 127.3176 -DE/DX = 0.0 ! ! A45 A(4,11,12) 87.0649 -DE/DX = 0.0 ! ! A46 A(4,11,13) 82.2682 -DE/DX = 0.0 ! ! A47 A(5,11,12) 85.5433 -DE/DX = 0.0 ! ! A48 A(5,11,13) 122.6677 -DE/DX = 0.0 ! ! A49 A(9,11,12) 119.0121 -DE/DX = 0.0 ! ! A50 A(9,11,13) 118.8757 -DE/DX = 0.0 ! ! A51 A(12,11,13) 113.8213 -DE/DX = 0.0 ! ! A52 A(1,13,11) 73.4539 -DE/DX = 0.0 ! ! A53 A(1,14,7) 49.233 -DE/DX = 0.0 ! ! A54 A(1,14,9) 83.773 -DE/DX = 0.0 ! ! A55 A(1,14,16) 131.0685 -DE/DX = 0.0 ! ! A56 A(6,14,9) 101.856 -DE/DX = 0.0 ! ! A57 A(7,14,9) 90.5123 -DE/DX = 0.0 ! ! A58 A(7,14,15) 122.6576 -DE/DX = 0.0 ! ! A59 A(7,14,16) 85.5343 -DE/DX = 0.0 ! ! A60 A(9,14,15) 118.8764 -DE/DX = 0.0 ! ! A61 A(9,14,16) 119.0095 -DE/DX = 0.0 ! ! A62 A(15,14,16) 113.816 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0856 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5167 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) 115.9718 -DE/DX = 0.0 ! ! D4 D(2,1,3,11) 91.2287 -DE/DX = 0.0 ! ! D5 D(2,1,3,12) 92.3662 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) -177.7863 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) 35.7826 -DE/DX = 0.0 ! ! D8 D(6,1,3,9) -43.7289 -DE/DX = 0.0 ! ! D9 D(6,1,3,11) -68.472 -DE/DX = 0.0 ! ! D10 D(6,1,3,12) -67.3345 -DE/DX = 0.0 ! ! D11 D(14,1,3,4) -134.0632 -DE/DX = 0.0 ! ! D12 D(14,1,3,5) 79.5056 -DE/DX = 0.0 ! ! D13 D(14,1,3,9) -0.0059 -DE/DX = 0.0 ! ! D14 D(14,1,3,11) -24.749 -DE/DX = 0.0 ! ! D15 D(14,1,3,12) -23.6114 -DE/DX = 0.0 ! ! D16 D(15,1,3,4) -113.6879 -DE/DX = 0.0 ! ! D17 D(15,1,3,5) 99.881 -DE/DX = 0.0 ! ! D18 D(15,1,3,9) 20.3695 -DE/DX = 0.0 ! ! D19 D(15,1,3,11) -4.3737 -DE/DX = 0.0 ! ! D20 D(15,1,3,12) -3.2361 -DE/DX = 0.0 ! ! D21 D(2,1,6,7) 164.4845 -DE/DX = 0.0 ! ! D22 D(2,1,6,8) 18.0698 -DE/DX = 0.0 ! ! D23 D(2,1,6,16) -92.4061 -DE/DX = 0.0 ! ! D24 D(3,1,6,7) -35.814 -DE/DX = 0.0 ! ! D25 D(3,1,6,8) 177.7714 -DE/DX = 0.0 ! ! D26 D(3,1,6,16) 67.2955 -DE/DX = 0.0 ! ! D27 D(13,1,6,7) -99.9358 -DE/DX = 0.0 ! ! D28 D(13,1,6,8) 113.6495 -DE/DX = 0.0 ! ! D29 D(13,1,6,16) 3.1736 -DE/DX = 0.0 ! ! D30 D(2,1,13,11) -177.3072 -DE/DX = 0.0 ! ! D31 D(6,1,13,11) 64.1651 -DE/DX = 0.0 ! ! D32 D(14,1,13,11) 67.88 -DE/DX = 0.0 ! ! D33 D(15,1,13,11) 94.3278 -DE/DX = 0.0 ! ! D34 D(2,1,14,7) 141.084 -DE/DX = 0.0 ! ! D35 D(2,1,14,9) -122.8342 -DE/DX = 0.0 ! ! D36 D(2,1,14,16) 113.6628 -DE/DX = 0.0 ! ! D37 D(3,1,14,7) -96.0706 -DE/DX = 0.0 ! ! D38 D(3,1,14,9) 0.0113 -DE/DX = 0.0 ! ! D39 D(3,1,14,16) -123.4917 -DE/DX = 0.0 ! ! D40 D(13,1,14,7) -144.9755 -DE/DX = 0.0 ! ! D41 D(13,1,14,9) -48.8937 -DE/DX = 0.0 ! ! D42 D(13,1,14,16) -172.3967 -DE/DX = 0.0 ! ! D43 D(1,3,9,10) 122.8579 -DE/DX = 0.0 ! ! D44 D(1,3,9,14) 0.0113 -DE/DX = 0.0 ! ! D45 D(4,3,9,10) -113.6309 -DE/DX = 0.0 ! ! D46 D(4,3,9,14) 123.5225 -DE/DX = 0.0 ! ! D47 D(12,3,9,10) -82.1815 -DE/DX = 0.0 ! ! D48 D(12,3,9,14) 154.9718 -DE/DX = 0.0 ! ! D49 D(13,3,9,10) -141.1004 -DE/DX = 0.0 ! ! D50 D(13,3,9,14) 96.053 -DE/DX = 0.0 ! ! D51 D(3,5,9,11) -51.7141 -DE/DX = 0.0 ! ! D52 D(8,6,14,9) -177.8585 -DE/DX = 0.0 ! ! D53 D(14,6,15,1) 116.2574 -DE/DX = 0.0 ! ! D54 D(10,9,11,4) 92.3655 -DE/DX = 0.0 ! ! D55 D(10,9,11,12) -18.0684 -DE/DX = 0.0 ! ! D56 D(10,9,11,13) -164.5025 -DE/DX = 0.0 ! ! D57 D(14,9,11,4) -67.3392 -DE/DX = 0.0 ! ! D58 D(14,9,11,12) -177.773 -DE/DX = 0.0 ! ! D59 D(14,9,11,13) 35.7928 -DE/DX = 0.0 ! ! D60 D(3,9,14,1) -0.0059 -DE/DX = 0.0 ! ! D61 D(3,9,14,6) 24.7228 -DE/DX = 0.0 ! ! D62 D(3,9,14,7) 48.8571 -DE/DX = 0.0 ! ! D63 D(3,9,14,15) -79.5463 -DE/DX = 0.0 ! ! D64 D(3,9,14,16) 134.0342 -DE/DX = 0.0 ! ! D65 D(5,9,14,1) -20.3887 -DE/DX = 0.0 ! ! D66 D(5,9,14,6) 4.3399 -DE/DX = 0.0 ! ! D67 D(5,9,14,7) 28.4743 -DE/DX = 0.0 ! ! D68 D(5,9,14,15) -99.9292 -DE/DX = 0.0 ! ! D69 D(5,9,14,16) 113.6513 -DE/DX = 0.0 ! ! D70 D(10,9,14,1) -115.9742 -DE/DX = 0.0 ! ! D71 D(10,9,14,6) -91.2455 -DE/DX = 0.0 ! ! D72 D(10,9,14,7) -67.1112 -DE/DX = 0.0 ! ! D73 D(10,9,14,15) 164.4853 -DE/DX = 0.0 ! ! D74 D(10,9,14,16) 18.0659 -DE/DX = 0.0 ! ! D75 D(11,9,14,1) 43.7305 -DE/DX = 0.0 ! ! D76 D(11,9,14,6) 68.4592 -DE/DX = 0.0 ! ! D77 D(11,9,14,7) 92.5935 -DE/DX = 0.0 ! ! D78 D(11,9,14,15) -35.81 -DE/DX = 0.0 ! ! D79 D(11,9,14,16) 177.7706 -DE/DX = 0.0 ! ! D80 D(4,11,13,1) 49.1499 -DE/DX = 0.0 ! ! D81 D(5,11,13,1) 31.967 -DE/DX = 0.0 ! ! D82 D(9,11,13,1) -79.4432 -DE/DX = 0.0 ! ! D83 D(12,11,13,1) 132.4639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-270|Freq|RHF|3-21G|C6H10|HL3010|27-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,-2.1807569696,1.1881452725,0.0012442232|H,-2.4909007121,0. 7799637733,0.947110496|C,-1.5214335148,2.4109483214,-0.0013919604|H,-1 .595056843,3.045329285,0.8645803606|H,-1.4296391323,2.9487904101,-0.92 67434982|C,-2.0696141314,0.3246333991,-1.0813943887|H,-2.0109410004,0. 7384084148,-2.0710122345|H,-2.5609879876,-0.631654424,-1.0386454279|C, 0.5240371369,0.9763152567,-0.962101607|H,0.8342697114,1.3847205661,-1. 9078314896|C,0.4127624681,1.8394074014,0.1208445473|H,0.9040814948,2.7 957652573,0.0785996506|H,0.3536820729,1.4253029865,1.1103266446|C,-0.1 353364269,-0.246511232,-0.9597443238|H,-0.2267753613,-0.7847955739,-0. 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EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:39:24 2012.