Entering Link 1 = C:\G09W\l1.exe PID= 4316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 19-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\chairtsopt.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.31423 1.44691 -0.32927 H -1.23577 0.89874 -0.32926 H -0.37494 2.51907 -0.32922 C 0.91349 0.79796 -0.32933 C 2.14121 1.44691 -0.32935 H 0.91349 -0.27756 -0.32937 H 3.06275 0.89874 -0.3294 H 2.20192 2.51907 -0.32931 C -0.34533 1.29005 1.85814 H -1.2794 1.81536 1.89406 H -0.38102 0.21959 1.7803 C 0.86692 1.96545 1.91011 C 2.10943 1.34673 1.86814 H 0.84184 3.03786 1.98795 H 3.01794 1.91458 1.91157 H 2.19512 0.27907 1.79079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1932 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4516 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4415 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.5843 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3939 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.5092 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.6198 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3887 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0755 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.5713 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.5418 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.5259 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5613 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.5312 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.6283 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.2 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.4513 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.4211 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.4369 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.6653 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.4923 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3887 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3887 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0755 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.505 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3943 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 74.8394 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 73.7094 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 119.6942 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 121.1007 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 80.076 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 120.0198 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 114.7292 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 44.0448 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 50.5021 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 50.5552 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 124.2802 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A15 A(1,4,13) 108.2186 calculate D2E/DX2 analytically ! ! A16 A(1,4,16) 122.9163 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 110.0837 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 123.8211 calculate D2E/DX2 analytically ! ! A20 A(6,4,9) 101.0348 calculate D2E/DX2 analytically ! ! A21 A(6,4,11) 76.8493 calculate D2E/DX2 analytically ! ! A22 A(6,4,12) 117.5315 calculate D2E/DX2 analytically ! ! A23 A(6,4,13) 102.3735 calculate D2E/DX2 analytically ! ! A24 A(6,4,16) 78.1721 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 57.1609 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 64.8209 calculate D2E/DX2 analytically ! ! A27 A(11,4,12) 50.2041 calculate D2E/DX2 analytically ! ! A28 A(11,4,13) 64.8164 calculate D2E/DX2 analytically ! ! A29 A(11,4,16) 61.0553 calculate D2E/DX2 analytically ! ! A30 A(12,4,16) 50.3183 calculate D2E/DX2 analytically ! ! A31 A(4,5,7) 121.3943 calculate D2E/DX2 analytically ! ! A32 A(4,5,8) 121.1007 calculate D2E/DX2 analytically ! ! A33 A(4,5,15) 113.9126 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 117.505 calculate D2E/DX2 analytically ! ! A35 A(7,5,12) 121.1711 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 77.8891 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 74.592 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 77.835 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 118.7048 calculate D2E/DX2 analytically ! ! A40 A(12,5,15) 49.9725 calculate D2E/DX2 analytically ! ! A41 A(12,5,16) 50.1948 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 44.237 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 43.8732 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 51.2065 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 77.6822 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 76.0225 calculate D2E/DX2 analytically ! ! A47 A(2,9,12) 116.002 calculate D2E/DX2 analytically ! ! A48 A(3,9,4) 50.0519 calculate D2E/DX2 analytically ! ! A49 A(3,9,10) 77.2299 calculate D2E/DX2 analytically ! ! A50 A(3,9,11) 115.1297 calculate D2E/DX2 analytically ! ! A51 A(4,9,10) 123.2794 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 117.505 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.3943 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 121.1007 calculate D2E/DX2 analytically ! ! A55 A(1,12,5) 56.1982 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 62.7765 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 107.0585 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 104.6033 calculate D2E/DX2 analytically ! ! A59 A(3,12,4) 49.3516 calculate D2E/DX2 analytically ! ! A60 A(3,12,5) 62.8192 calculate D2E/DX2 analytically ! ! A61 A(3,12,8) 58.3547 calculate D2E/DX2 analytically ! ! A62 A(3,12,13) 119.5023 calculate D2E/DX2 analytically ! ! A63 A(3,12,14) 80.7989 calculate D2E/DX2 analytically ! ! A64 A(4,12,8) 48.8409 calculate D2E/DX2 analytically ! ! A65 A(4,12,14) 121.6991 calculate D2E/DX2 analytically ! ! A66 A(5,12,9) 107.1814 calculate D2E/DX2 analytically ! ! A67 A(5,12,14) 105.646 calculate D2E/DX2 analytically ! ! A68 A(8,12,9) 120.4531 calculate D2E/DX2 analytically ! ! A69 A(8,12,14) 82.263 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 124.2802 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A73 A(4,13,7) 50.9209 calculate D2E/DX2 analytically ! ! A74 A(4,13,8) 50.3323 calculate D2E/DX2 analytically ! ! A75 A(4,13,15) 122.9449 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 43.6878 calculate D2E/DX2 analytically ! ! A77 A(7,13,12) 117.3341 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 78.6046 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 73.8035 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 75.8276 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 113.6525 calculate D2E/DX2 analytically ! ! A82 A(12,13,15) 121.3943 calculate D2E/DX2 analytically ! ! A83 A(12,13,16) 121.1007 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 117.505 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -115.4134 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -93.7834 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) 64.5867 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 86.2166 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) -93.2242 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) 86.7756 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,13) -28.6376 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,16) -7.0077 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,5) 145.0167 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,8) 171.1663 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,13) 118.4705 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,14) -115.7207 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,5) 175.6775 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,8) -158.1729 calculate D2E/DX2 analytically ! ! D19 D(10,1,12,13) 149.1313 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,14) -85.06 calculate D2E/DX2 analytically ! ! D21 D(11,1,12,5) 117.5546 calculate D2E/DX2 analytically ! ! D22 D(11,1,12,8) 143.7043 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,13) 91.0085 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,14) -143.1828 calculate D2E/DX2 analytically ! ! D25 D(1,3,9,12) 113.4726 calculate D2E/DX2 analytically ! ! D26 D(1,4,5,7) -180.0 calculate D2E/DX2 analytically ! ! D27 D(1,4,5,8) -0.0001 calculate D2E/DX2 analytically ! ! D28 D(1,4,5,15) 89.901 calculate D2E/DX2 analytically ! ! D29 D(6,4,5,7) 0.0001 calculate D2E/DX2 analytically ! ! D30 D(6,4,5,8) -180.0 calculate D2E/DX2 analytically ! ! D31 D(6,4,5,15) -90.0989 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 115.0735 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -64.9267 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,15) 24.9745 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,7) 92.5435 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,8) -87.4566 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,15) 2.4445 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 147.9387 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 90.1605 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,10) 116.6998 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,2) -86.7344 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,3) -144.5125 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) -117.9733 calculate D2E/DX2 analytically ! ! D44 D(13,4,9,2) 175.5661 calculate D2E/DX2 analytically ! ! D45 D(13,4,9,3) 117.7879 calculate D2E/DX2 analytically ! ! D46 D(13,4,9,10) 144.3272 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,2) -157.9239 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,3) 144.2979 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,10) 170.8372 calculate D2E/DX2 analytically ! ! D50 D(9,4,11,1) 57.2312 calculate D2E/DX2 analytically ! ! D51 D(6,4,12,3) -139.6043 calculate D2E/DX2 analytically ! ! D52 D(6,4,12,8) 140.0633 calculate D2E/DX2 analytically ! ! D53 D(6,4,12,14) -178.5314 calculate D2E/DX2 analytically ! ! D54 D(11,4,12,3) -99.794 calculate D2E/DX2 analytically ! ! D55 D(11,4,12,8) 179.8737 calculate D2E/DX2 analytically ! ! D56 D(11,4,12,14) -138.721 calculate D2E/DX2 analytically ! ! D57 D(16,4,12,3) 177.5198 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,8) 97.1875 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,14) 138.5928 calculate D2E/DX2 analytically ! ! D60 D(1,4,13,7) -148.5275 calculate D2E/DX2 analytically ! ! D61 D(1,4,13,8) -90.9879 calculate D2E/DX2 analytically ! ! D62 D(1,4,13,15) -114.5798 calculate D2E/DX2 analytically ! ! D63 D(6,4,13,7) 86.3113 calculate D2E/DX2 analytically ! ! D64 D(6,4,13,8) 143.8509 calculate D2E/DX2 analytically ! ! D65 D(6,4,13,15) 120.2589 calculate D2E/DX2 analytically ! ! D66 D(9,4,13,7) -178.431 calculate D2E/DX2 analytically ! ! D67 D(9,4,13,8) -120.8914 calculate D2E/DX2 analytically ! ! D68 D(9,4,13,15) -144.4833 calculate D2E/DX2 analytically ! ! D69 D(11,4,13,7) 155.1777 calculate D2E/DX2 analytically ! ! D70 D(11,4,13,8) -147.2827 calculate D2E/DX2 analytically ! ! D71 D(11,4,13,15) -170.8746 calculate D2E/DX2 analytically ! ! D72 D(7,5,12,1) -144.4026 calculate D2E/DX2 analytically ! ! D73 D(7,5,12,3) -171.0307 calculate D2E/DX2 analytically ! ! D74 D(7,5,12,9) -115.2514 calculate D2E/DX2 analytically ! ! D75 D(7,5,12,14) 118.2675 calculate D2E/DX2 analytically ! ! D76 D(15,5,12,1) -178.4763 calculate D2E/DX2 analytically ! ! D77 D(15,5,12,3) 154.8955 calculate D2E/DX2 analytically ! ! D78 D(15,5,12,9) -149.3251 calculate D2E/DX2 analytically ! ! D79 D(15,5,12,14) 84.1938 calculate D2E/DX2 analytically ! ! D80 D(16,5,12,1) -119.6754 calculate D2E/DX2 analytically ! ! D81 D(16,5,12,3) -146.3036 calculate D2E/DX2 analytically ! ! D82 D(16,5,12,9) -90.5242 calculate D2E/DX2 analytically ! ! D83 D(16,5,12,14) 142.9947 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,4) 110.2736 calculate D2E/DX2 analytically ! ! D85 D(5,8,12,13) 57.4038 calculate D2E/DX2 analytically ! ! D86 D(2,9,12,5) -27.7409 calculate D2E/DX2 analytically ! ! D87 D(2,9,12,8) -6.5849 calculate D2E/DX2 analytically ! ! D88 D(2,9,12,13) -88.8766 calculate D2E/DX2 analytically ! ! D89 D(2,9,12,14) 91.1232 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,5) -118.8642 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,8) -97.7083 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) -180.0 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) -0.0001 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,5) 61.1358 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,8) 82.2918 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) 0.0001 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) 179.9999 calculate D2E/DX2 analytically ! ! D98 D(1,12,13,7) 24.273 calculate D2E/DX2 analytically ! ! D99 D(1,12,13,15) 117.4192 calculate D2E/DX2 analytically ! ! D100 D(1,12,13,16) -62.5809 calculate D2E/DX2 analytically ! ! D101 D(3,12,13,7) 2.0908 calculate D2E/DX2 analytically ! ! D102 D(3,12,13,15) 95.237 calculate D2E/DX2 analytically ! ! D103 D(3,12,13,16) -84.7631 calculate D2E/DX2 analytically ! ! D104 D(9,12,13,7) 86.8538 calculate D2E/DX2 analytically ! ! D105 D(9,12,13,15) -180.0 calculate D2E/DX2 analytically ! ! D106 D(9,12,13,16) -0.0001 calculate D2E/DX2 analytically ! ! D107 D(14,12,13,7) -93.1461 calculate D2E/DX2 analytically ! ! D108 D(14,12,13,15) 0.0001 calculate D2E/DX2 analytically ! ! D109 D(14,12,13,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314226 1.446908 -0.329266 2 1 0 -1.235766 0.898741 -0.329257 3 1 0 -0.374935 2.519072 -0.329222 4 6 0 0.913492 0.797965 -0.329333 5 6 0 2.141210 1.446908 -0.329348 6 1 0 0.913492 -0.277555 -0.329374 7 1 0 3.062750 0.898741 -0.329401 8 1 0 2.201919 2.519072 -0.329309 9 6 0 -0.345330 1.290051 1.858140 10 1 0 -1.279398 1.815361 1.894060 11 1 0 -0.381025 0.219590 1.780296 12 6 0 0.866920 1.965453 1.910107 13 6 0 2.109431 1.346725 1.868140 14 1 0 0.841844 3.037859 1.987946 15 1 0 3.017937 1.914576 1.911567 16 1 0 2.195121 0.279067 1.790792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 1.388675 2.151619 2.149943 0.000000 5 C 2.455436 3.421177 2.735054 1.388675 0.000000 6 H 2.116852 2.450098 3.079150 1.075520 2.116852 7 H 3.421177 4.298516 3.800415 2.151619 1.072251 8 H 2.735054 3.800415 2.576854 2.149943 1.073881 9 C 2.193243 2.393889 2.509167 2.571346 3.315507 10 H 2.451631 2.405251 2.501249 3.284408 4.096323 11 H 2.441520 2.375298 3.120532 2.541815 3.509783 12 C 2.584335 3.251755 2.619789 2.525923 2.628281 13 C 3.273033 4.027355 3.517794 2.561307 2.200000 14 H 3.039259 3.776469 2.668137 3.223669 3.096664 15 H 4.042692 4.913980 4.110734 3.270649 2.451339 16 H 3.486448 4.080391 4.014632 2.531157 2.421105 6 7 8 9 10 6 H 0.000000 7 H 2.450098 0.000000 8 H 3.079150 1.834803 0.000000 9 C 2.971067 4.068596 3.575458 0.000000 10 H 3.759351 4.963690 4.190244 1.072251 0.000000 11 H 2.524605 4.095321 4.050882 1.073881 1.834803 12 C 3.169941 3.312845 2.665277 1.388675 2.151619 13 C 2.982889 2.436943 2.492335 2.455436 3.421177 14 H 4.045624 3.857246 2.736533 2.116852 2.450098 15 H 3.775704 2.460867 2.460249 3.421177 4.298516 16 H 2.539193 2.373182 3.084234 2.735054 3.800415 11 12 13 14 15 11 H 0.000000 12 C 2.149943 0.000000 13 C 2.735054 1.388675 0.000000 14 H 3.079150 1.075520 2.116852 0.000000 15 H 3.800415 2.151619 1.072251 2.450098 0.000000 16 H 2.576854 2.149943 1.073881 3.079150 1.834803 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 1.001805 -1.268158 0.270334 2 1 0 1.899044 -1.523228 -0.258460 3 1 0 1.081692 -1.092305 1.326703 4 6 0 -0.219398 -1.168100 -0.383172 5 6 0 -1.416267 -0.842425 0.241216 6 1 0 -0.239563 -1.355061 -1.442125 7 1 0 -2.334061 -0.777936 -0.309436 8 1 0 -1.455950 -0.645521 1.296145 9 6 0 1.407497 0.819642 -0.265223 10 1 0 2.343398 0.783777 0.256816 11 1 0 1.409133 0.551948 -1.305204 12 6 0 0.235340 1.197625 0.376333 13 6 0 -1.007106 1.264881 -0.240291 14 1 0 0.293585 1.455112 1.418950 15 1 0 -1.883634 1.563219 0.300464 16 1 0 -1.124869 1.019205 -1.279038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3883743 4.1956575 2.5277115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1819517141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.566908647 A.U. after 14 cycles Convg = 0.1904D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.06D-02 1.34D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.51D-03 2.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.24D-05 9.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.69D-07 6.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.05D-09 4.38D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.83D-12 3.63D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17290 -11.17081 -11.17031 -11.16871 -11.15453 Alpha occ. eigenvalues -- -11.15207 -1.10163 -1.02492 -0.95420 -0.87087 Alpha occ. eigenvalues -- -0.76160 -0.75815 -0.65293 -0.63737 -0.61608 Alpha occ. eigenvalues -- -0.58169 -0.54258 -0.51601 -0.50201 -0.49915 Alpha occ. eigenvalues -- -0.48995 -0.28460 -0.28129 Alpha virt. eigenvalues -- 0.13703 0.19316 0.26660 0.27311 0.27950 Alpha virt. eigenvalues -- 0.29506 0.33204 0.33767 0.37102 0.37303 Alpha virt. eigenvalues -- 0.38381 0.38800 0.42875 0.52784 0.55688 Alpha virt. eigenvalues -- 0.57287 0.61425 0.88957 0.90040 0.90677 Alpha virt. eigenvalues -- 0.94931 0.95760 1.00514 1.04830 1.05048 Alpha virt. eigenvalues -- 1.06170 1.08961 1.12530 1.14662 1.18390 Alpha virt. eigenvalues -- 1.22391 1.29354 1.30434 1.32734 1.34872 Alpha virt. eigenvalues -- 1.35511 1.37559 1.41675 1.42483 1.42864 Alpha virt. eigenvalues -- 1.48568 1.55466 1.60164 1.64779 1.72911 Alpha virt. eigenvalues -- 1.80892 1.83258 2.14067 2.20982 2.25968 Alpha virt. eigenvalues -- 2.74494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360332 0.392664 0.398281 0.463185 -0.093833 -0.038876 2 H 0.392664 0.454317 -0.020259 -0.046702 0.002395 -0.001292 3 H 0.398281 -0.020259 0.458266 -0.050543 0.001653 0.001853 4 C 0.463185 -0.046702 -0.050543 5.374613 0.465126 0.404655 5 C -0.093833 0.002395 0.001653 0.465126 5.349654 -0.038724 6 H -0.038876 -0.001292 0.001853 0.404655 -0.038724 0.453831 7 H 0.002400 -0.000045 0.000008 -0.046879 0.392598 -0.001308 8 H 0.001694 0.000007 0.001403 -0.050716 0.398266 0.001850 9 C 0.045348 -0.008152 -0.010915 -0.064555 -0.014728 0.000266 10 H -0.005937 -0.001034 -0.000348 0.000884 0.000059 0.000006 11 H -0.014414 -0.000596 0.000806 -0.004350 0.000455 0.000804 12 C -0.064668 0.000723 -0.002636 -0.122177 -0.057360 0.001090 13 C -0.017105 0.000109 0.000478 -0.066422 0.042030 0.000402 14 H 0.000511 -0.000001 0.000560 0.000920 0.000586 0.000006 15 H 0.000085 0.000000 -0.000001 0.000804 -0.005724 0.000003 16 H 0.000523 -0.000005 0.000009 -0.004940 -0.014942 0.000711 7 8 9 10 11 12 1 C 0.002400 0.001694 0.045348 -0.005937 -0.014414 -0.064668 2 H -0.000045 0.000007 -0.008152 -0.001034 -0.000596 0.000723 3 H 0.000008 0.001403 -0.010915 -0.000348 0.000806 -0.002636 4 C -0.046879 -0.050716 -0.064555 0.000884 -0.004350 -0.122177 5 C 0.392598 0.398266 -0.014728 0.000059 0.000455 -0.057360 6 H -0.001308 0.001850 0.000266 0.000006 0.000804 0.001090 7 H 0.454767 -0.020451 0.000076 0.000000 -0.000004 0.000831 8 H -0.020451 0.458075 0.000396 0.000000 0.000009 -0.002294 9 C 0.000076 0.000396 5.360867 0.391590 0.399025 0.461145 10 H 0.000000 0.000000 0.391590 0.451617 -0.020514 -0.045779 11 H -0.000004 0.000009 0.399025 -0.020514 0.461287 -0.050542 12 C 0.000831 -0.002294 0.461145 -0.045779 -0.050542 5.356483 13 C -0.007031 -0.010826 -0.094823 0.002386 0.001877 0.465866 14 H -0.000003 0.000505 -0.038742 -0.001332 0.001839 0.405337 15 H -0.000861 -0.000508 0.002394 -0.000044 0.000009 -0.045917 16 H -0.000584 0.000841 0.001877 0.000009 0.001359 -0.051160 13 14 15 16 1 C -0.017105 0.000511 0.000085 0.000523 2 H 0.000109 -0.000001 0.000000 -0.000005 3 H 0.000478 0.000560 -0.000001 0.000009 4 C -0.066422 0.000920 0.000804 -0.004940 5 C 0.042030 0.000586 -0.005724 -0.014942 6 H 0.000402 0.000006 0.000003 0.000711 7 H -0.007031 -0.000003 -0.000861 -0.000584 8 H -0.010826 0.000505 -0.000508 0.000841 9 C -0.094823 -0.038742 0.002394 0.001877 10 H 0.002386 -0.001332 -0.000044 0.000009 11 H 0.001877 0.001839 0.000009 0.001359 12 C 0.465866 0.405337 -0.045917 -0.051160 13 C 5.362873 -0.038132 0.392410 0.400402 14 H -0.038132 0.453234 -0.001363 0.001846 15 H 0.392410 -0.001363 0.453048 -0.020616 16 H 0.400402 0.001846 -0.020616 0.463659 Mulliken atomic charges: 1 1 C -0.430190 2 H 0.227871 3 H 0.221384 4 C -0.252903 5 C -0.427513 6 H 0.214724 7 H 0.226484 8 H 0.221747 9 C -0.431070 10 H 0.228437 11 H 0.222949 12 C -0.248945 13 C -0.434495 14 H 0.214228 15 H 0.226281 16 H 0.221010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019065 4 C -0.038179 5 C 0.020719 9 C 0.020316 12 C -0.034716 13 C 0.012796 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.840369 2 H 0.497409 3 H 0.363254 4 C -0.482800 5 C -0.842640 6 H 0.445267 7 H 0.504092 8 H 0.363616 9 C -0.833886 10 H 0.513228 11 H 0.348342 12 C -0.505714 13 C -0.842344 14 H 0.457963 15 H 0.509090 16 H 0.345494 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020294 2 H 0.000000 3 H 0.000000 4 C -0.037533 5 C 0.025068 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.027684 10 H 0.000000 11 H 0.000000 12 C -0.047751 13 C 0.012239 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 563.4472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0538 Y= -0.0314 Z= 0.0226 Tot= 0.0663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2897 YY= -47.0468 ZZ= -36.0847 XY= -2.0645 XZ= 0.2539 YZ= 1.6166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1840 YY= -7.5731 ZZ= 3.3890 XY= -2.0645 XZ= 0.2539 YZ= 1.6166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2820 YYY= 0.3570 ZZZ= 0.1721 XYY= 0.0840 XXY= 0.0884 XXZ= 0.0648 XZZ= -0.0691 YZZ= -0.2914 YYZ= 0.7621 XYZ= 0.0698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.0175 YYYY= -389.1819 ZZZZ= -91.5896 XXXY= -8.0830 XXXZ= 2.6614 YYYX= -9.2765 YYYZ= 7.8394 ZZZX= 0.5041 ZZZY= 3.2951 XXYY= -116.5139 XXZZ= -70.1681 YYZZ= -72.5663 XXYZ= 4.7608 YYXZ= -0.4304 ZZXY= -0.9949 N-N= 2.321819517141D+02 E-N=-1.002577358744D+03 KE= 2.312083293243D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.231 -2.440 63.777 -0.626 -2.773 49.944 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 0.019308383 -0.016914667 0.033442636 2 1 0.000437821 0.000306838 -0.012563454 3 1 -0.000735824 -0.002135060 -0.010833874 4 6 0.001240937 0.005209107 -0.086079003 5 6 -0.022596869 -0.014772813 0.033861761 6 1 0.000004238 -0.000019128 0.000638565 7 1 -0.000442468 0.000342669 -0.010551336 8 1 0.000582214 -0.002110986 -0.011607577 9 6 0.020384620 0.018631424 -0.033834919 10 1 0.000351995 -0.000832216 0.010416560 11 1 -0.001291641 0.001595345 0.014262911 12 6 0.002356117 -0.006426290 0.079612218 13 6 -0.020223741 0.016219915 -0.031865033 14 1 -0.000095758 0.000027087 -0.000593770 15 1 -0.000403502 -0.000884654 0.010276872 16 1 0.001123478 0.001763427 0.015417442 ------------------------------------------------------------------- Cartesian Forces: Max 0.086079003 RMS 0.021539254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014922414 RMS 0.003651137 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 --- -0.02631 0.00300 0.00467 0.00568 0.00799 Eigenvalues --- 0.00819 0.00959 0.00975 0.01128 0.01198 Eigenvalues --- 0.01230 0.01251 0.01258 0.01269 0.01284 Eigenvalues --- 0.01525 0.01658 0.01990 0.02069 0.02767 Eigenvalues --- 0.03255 0.03537 0.03668 0.04666 0.05914 Eigenvalues --- 0.06359 0.06439 0.07631 0.18588 0.23170 Eigenvalues --- 0.23470 0.26542 0.26644 0.28467 0.28712 Eigenvalues --- 0.29522 0.31891 0.32177 0.32447 0.33862 Eigenvalues --- 0.39066 0.39131 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R22 R24 1 -0.29525 0.29333 -0.17610 0.17260 0.17215 R8 R9 R26 R6 D1 1 -0.15982 -0.15434 0.14974 -0.14471 -0.14153 RFO step: Lambda0=1.593833371D-05 Lambda=-3.38953477D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.01409775 RMS(Int)= 0.00044302 Iteration 2 RMS(Cart)= 0.00025176 RMS(Int)= 0.00037467 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 -0.00263 0.00000 -0.00164 -0.00161 2.02465 R2 2.02934 -0.00010 0.00000 -0.00110 -0.00126 2.02809 R3 2.62422 -0.01404 0.00000 -0.02026 -0.01982 2.60440 R4 4.14463 0.00018 0.00000 -0.02472 -0.02442 4.12021 R5 4.63291 0.00391 0.00000 0.02584 0.02568 4.65859 R6 4.61380 -0.00140 0.00000 -0.00945 -0.00981 4.60400 R7 4.88368 0.00188 0.00000 0.05048 0.05052 4.93421 R8 4.52379 0.00472 0.00000 0.03972 0.03950 4.56329 R9 4.74164 -0.00237 0.00000 -0.02243 -0.02271 4.71893 R10 4.95068 0.00307 0.00000 0.05020 0.05039 5.00107 R11 2.62422 -0.01492 0.00000 -0.01900 -0.01833 2.60588 R12 2.03244 0.00002 0.00000 0.00015 0.00015 2.03259 R13 4.85914 0.00138 0.00000 0.04739 0.04744 4.90658 R14 4.80333 0.00364 0.00000 0.05741 0.05778 4.86111 R15 4.77330 0.01453 0.00000 0.14393 0.14357 4.91688 R16 4.84017 0.00195 0.00000 0.05303 0.05293 4.89310 R17 4.78319 0.00437 0.00000 0.06936 0.06961 4.85280 R18 2.02626 -0.00245 0.00000 -0.00115 -0.00114 2.02512 R19 2.02934 -0.00043 0.00000 -0.00175 -0.00179 2.02755 R20 4.96673 0.00020 0.00000 0.03427 0.03424 5.00097 R21 4.15740 0.00045 0.00000 -0.03395 -0.03367 4.12373 R22 4.63236 0.00417 0.00000 0.02294 0.02285 4.65521 R23 4.57523 -0.00086 0.00000 -0.00748 -0.00790 4.56733 R24 4.60516 0.00385 0.00000 0.02173 0.02157 4.62673 R25 5.03664 0.00200 0.00000 0.04110 0.04125 5.07790 R26 4.70983 -0.00143 0.00000 -0.02142 -0.02169 4.68814 R27 2.02626 -0.00231 0.00000 -0.00092 -0.00093 2.02533 R28 2.02934 -0.00037 0.00000 -0.00182 -0.00202 2.02732 R29 2.62422 -0.01308 0.00000 -0.01866 -0.01822 2.60600 R30 2.62422 -0.01395 0.00000 -0.01751 -0.01713 2.60709 R31 2.03244 -0.00001 0.00000 -0.00016 -0.00016 2.03228 R32 2.02626 -0.00254 0.00000 -0.00115 -0.00116 2.02510 R33 2.02934 -0.00084 0.00000 -0.00243 -0.00260 2.02674 A1 2.05085 -0.00282 0.00000 -0.00415 -0.00463 2.04622 A2 2.11873 -0.00089 0.00000 0.00074 -0.00080 2.11793 A3 1.30619 0.00315 0.00000 0.02979 0.02982 1.33601 A4 1.28647 0.00183 0.00000 0.03192 0.03198 1.31845 A5 2.08906 -0.00034 0.00000 0.02294 0.02273 2.11179 A6 2.11361 0.00371 0.00000 0.00341 0.00261 2.11621 A7 1.39759 -0.00171 0.00000 0.00342 0.00327 1.40086 A8 2.09474 -0.00158 0.00000 0.00085 0.00055 2.09529 A9 2.00240 0.00287 0.00000 0.03226 0.03244 2.03484 A10 0.76873 -0.00140 0.00000 -0.00297 -0.00315 0.76558 A11 0.88143 -0.00412 0.00000 -0.01225 -0.01239 0.86904 A12 0.88235 -0.00187 0.00000 -0.00783 -0.00808 0.87428 A13 2.16910 -0.00254 0.00000 -0.00899 -0.01096 2.15814 A14 2.05704 0.00122 0.00000 0.00438 0.00435 2.06139 A15 1.88877 -0.00638 0.00000 -0.04135 -0.04146 1.84731 A16 2.14529 -0.00613 0.00000 -0.05038 -0.05043 2.09487 A17 2.05704 0.00132 0.00000 0.00460 0.00459 2.06164 A18 1.92132 -0.00659 0.00000 -0.04801 -0.04814 1.87319 A19 2.16109 -0.00613 0.00000 -0.05514 -0.05523 2.10585 A20 1.76339 0.00142 0.00000 0.01671 0.01671 1.78010 A21 1.34127 0.00175 0.00000 0.02127 0.02134 1.36261 A22 2.05131 -0.00076 0.00000 0.00435 0.00447 2.05578 A23 1.78675 0.00124 0.00000 0.01494 0.01493 1.80168 A24 1.36436 0.00173 0.00000 0.02001 0.02007 1.38443 A25 0.99765 -0.00688 0.00000 -0.02198 -0.02200 0.97565 A26 1.13134 -0.00596 0.00000 -0.02616 -0.02609 1.10525 A27 0.87623 -0.00353 0.00000 -0.02253 -0.02239 0.85383 A28 1.13126 -0.00590 0.00000 -0.02534 -0.02531 1.10595 A29 1.06562 -0.00521 0.00000 -0.02733 -0.02725 1.03836 A30 0.87822 -0.00384 0.00000 -0.02381 -0.02359 0.85463 A31 2.11873 -0.00124 0.00000 -0.00091 -0.00257 2.11616 A32 2.11361 0.00399 0.00000 0.00449 0.00350 2.11711 A33 1.98815 0.00310 0.00000 0.03817 0.03831 2.02646 A34 2.05085 -0.00274 0.00000 -0.00358 -0.00424 2.04661 A35 2.11483 -0.00084 0.00000 0.02028 0.02008 2.13491 A36 1.35942 0.00268 0.00000 0.02449 0.02457 1.38399 A37 1.30188 0.00137 0.00000 0.02802 0.02809 1.32996 A38 1.35848 -0.00122 0.00000 0.00877 0.00859 1.36707 A39 2.07179 -0.00139 0.00000 0.00612 0.00580 2.07759 A40 0.87218 -0.00419 0.00000 -0.01016 -0.01037 0.86181 A41 0.87607 -0.00196 0.00000 -0.00630 -0.00655 0.86952 A42 0.77208 -0.00162 0.00000 -0.00284 -0.00305 0.76903 A43 0.76573 -0.00135 0.00000 -0.00228 -0.00249 0.76324 A44 0.89372 -0.00434 0.00000 -0.01351 -0.01366 0.88007 A45 1.35581 0.00285 0.00000 0.02379 0.02381 1.37962 A46 1.32684 -0.00110 0.00000 0.00993 0.00983 1.33668 A47 2.02462 0.00281 0.00000 0.03258 0.03271 2.05732 A48 0.87357 -0.00190 0.00000 -0.00635 -0.00657 0.86700 A49 1.34792 0.00142 0.00000 0.02542 0.02540 1.37332 A50 2.00939 -0.00072 0.00000 0.00941 0.00914 2.01853 A51 2.15163 -0.00090 0.00000 0.01620 0.01595 2.16758 A52 2.05085 -0.00261 0.00000 -0.00389 -0.00448 2.04637 A53 2.11873 -0.00140 0.00000 -0.00108 -0.00238 2.11636 A54 2.11361 0.00400 0.00000 0.00497 0.00393 2.11754 A55 0.98084 -0.00683 0.00000 -0.01966 -0.01977 0.96107 A56 1.09566 -0.00564 0.00000 -0.02129 -0.02131 1.07434 A57 1.86852 -0.00638 0.00000 -0.04056 -0.04070 1.82782 A58 1.82567 0.00144 0.00000 0.01301 0.01301 1.83869 A59 0.86135 -0.00352 0.00000 -0.02108 -0.02093 0.84042 A60 1.09640 -0.00557 0.00000 -0.02097 -0.02104 1.07536 A61 1.01848 -0.00476 0.00000 -0.02122 -0.02125 0.99723 A62 2.08571 -0.00555 0.00000 -0.04522 -0.04537 2.04034 A63 1.41021 0.00168 0.00000 0.01757 0.01758 1.42779 A64 0.85243 -0.00348 0.00000 -0.01895 -0.01889 0.83354 A65 2.12405 -0.00100 0.00000 0.00042 0.00052 2.12457 A66 1.87067 -0.00664 0.00000 -0.04048 -0.04071 1.82996 A67 1.84387 0.00133 0.00000 0.01192 0.01195 1.85582 A68 2.10230 -0.00603 0.00000 -0.04651 -0.04668 2.05563 A69 1.43576 0.00154 0.00000 0.01531 0.01535 1.45111 A70 2.16910 -0.00310 0.00000 -0.01108 -0.01279 2.15631 A71 2.05704 0.00152 0.00000 0.00549 0.00543 2.06247 A72 2.05704 0.00159 0.00000 0.00560 0.00556 2.06261 A73 0.88874 -0.00454 0.00000 -0.01239 -0.01257 0.87617 A74 0.87847 -0.00224 0.00000 -0.00671 -0.00691 0.87156 A75 2.14579 -0.00106 0.00000 0.01938 0.01918 2.16497 A76 0.76250 -0.00141 0.00000 -0.00121 -0.00140 0.76110 A77 2.04787 0.00246 0.00000 0.03095 0.03103 2.07890 A78 1.37191 0.00287 0.00000 0.02515 0.02526 1.39717 A79 1.28811 -0.00090 0.00000 0.01486 0.01476 1.30287 A80 1.32344 0.00153 0.00000 0.02880 0.02880 1.35224 A81 1.98361 -0.00076 0.00000 0.01471 0.01446 1.99807 A82 2.11873 -0.00165 0.00000 -0.00212 -0.00356 2.11517 A83 2.11361 0.00420 0.00000 0.00480 0.00366 2.11726 A84 2.05085 -0.00255 0.00000 -0.00268 -0.00345 2.04740 D1 -3.14159 0.00158 0.00000 0.01365 0.01326 -3.12833 D2 0.00000 -0.00504 0.00000 -0.05614 -0.05632 -0.05632 D3 -2.01434 -0.00265 0.00000 -0.04741 -0.04762 -2.06196 D4 -1.63683 -0.00466 0.00000 -0.05673 -0.05643 -1.69326 D5 0.00000 0.00828 0.00000 0.09634 0.09613 0.09613 D6 3.14159 0.00166 0.00000 0.02655 0.02655 -3.11504 D7 1.12725 0.00405 0.00000 0.03528 0.03525 1.16250 D8 1.50476 0.00204 0.00000 0.02596 0.02644 1.53120 D9 -1.62707 0.00680 0.00000 0.06999 0.06981 -1.55726 D10 1.51452 0.00018 0.00000 0.00020 0.00024 1.51476 D11 -0.49982 0.00257 0.00000 0.00893 0.00893 -0.49089 D12 -0.12231 0.00056 0.00000 -0.00039 0.00012 -0.12219 D13 2.53102 0.00120 0.00000 0.00614 0.00643 2.53745 D14 2.98742 0.00228 0.00000 0.00802 0.00843 2.99585 D15 2.06770 0.00161 0.00000 0.01733 0.01759 2.08529 D16 -2.01971 0.00083 0.00000 0.00929 0.00945 -2.01025 D17 3.06615 0.00063 0.00000 0.00037 0.00054 3.06669 D18 -2.76064 0.00171 0.00000 0.00225 0.00254 -2.75810 D19 2.60283 0.00104 0.00000 0.01156 0.01169 2.61452 D20 -1.48458 0.00026 0.00000 0.00352 0.00356 -1.48102 D21 2.05172 -0.00019 0.00000 -0.00473 -0.00459 2.04713 D22 2.50811 0.00089 0.00000 -0.00285 -0.00259 2.50553 D23 1.58840 0.00022 0.00000 0.00646 0.00657 1.59496 D24 -2.49901 -0.00055 0.00000 -0.00158 -0.00157 -2.50058 D25 1.98047 0.00050 0.00000 0.01906 0.01880 1.99927 D26 -3.14159 -0.00181 0.00000 -0.01126 -0.01090 3.13069 D27 0.00000 -0.00861 0.00000 -0.10081 -0.10064 -0.10064 D28 1.56907 -0.00650 0.00000 -0.06487 -0.06462 1.50444 D29 0.00000 0.00482 0.00000 0.05853 0.05868 0.05869 D30 -3.14159 -0.00198 0.00000 -0.03102 -0.03106 3.11054 D31 -1.57252 0.00012 0.00000 0.00492 0.00496 -1.56756 D32 2.00841 0.00256 0.00000 0.04710 0.04739 2.05580 D33 -1.13318 -0.00424 0.00000 -0.04245 -0.04235 -1.17553 D34 0.43589 -0.00213 0.00000 -0.00651 -0.00633 0.42955 D35 1.61519 0.00463 0.00000 0.05914 0.05868 1.67387 D36 -1.52641 -0.00217 0.00000 -0.03041 -0.03106 -1.55747 D37 0.04266 -0.00007 0.00000 0.00553 0.00496 0.04762 D38 2.58202 0.00146 0.00000 0.01420 0.01426 2.59628 D39 1.57360 0.00041 0.00000 0.00812 0.00823 1.58182 D40 2.03680 0.00211 0.00000 0.02306 0.02323 2.06002 D41 -1.51380 0.00057 0.00000 0.00549 0.00547 -1.50833 D42 -2.52222 -0.00049 0.00000 -0.00059 -0.00056 -2.52278 D43 -2.05902 0.00121 0.00000 0.01435 0.01444 -2.04458 D44 3.06421 0.00073 0.00000 0.00049 0.00070 3.06490 D45 2.05579 -0.00032 0.00000 -0.00560 -0.00534 2.05045 D46 2.51898 0.00137 0.00000 0.00935 0.00966 2.52865 D47 -2.75629 0.00153 0.00000 0.00119 0.00153 -2.75477 D48 2.51847 0.00048 0.00000 -0.00489 -0.00451 2.51396 D49 2.98167 0.00217 0.00000 0.01005 0.01049 2.99216 D50 0.99887 0.00045 0.00000 -0.01894 -0.01846 0.98041 D51 -2.43656 -0.00108 0.00000 -0.00225 -0.00223 -2.43879 D52 2.44457 0.00099 0.00000 0.00054 0.00056 2.44513 D53 -3.11596 -0.00009 0.00000 -0.00100 -0.00102 -3.11698 D54 -1.74173 -0.00211 0.00000 -0.00401 -0.00398 -1.74571 D55 3.13939 -0.00003 0.00000 -0.00123 -0.00119 3.13820 D56 -2.42114 -0.00111 0.00000 -0.00276 -0.00277 -2.42391 D57 3.09831 0.00027 0.00000 0.00286 0.00286 3.10117 D58 1.69624 0.00235 0.00000 0.00565 0.00566 1.70190 D59 2.41890 0.00127 0.00000 0.00411 0.00407 2.42297 D60 -2.59229 -0.00165 0.00000 -0.01308 -0.01325 -2.60554 D61 -1.58804 -0.00050 0.00000 -0.00605 -0.00621 -1.59425 D62 -1.99980 -0.00212 0.00000 -0.02150 -0.02173 -2.02152 D63 1.50642 -0.00057 0.00000 -0.00583 -0.00586 1.50056 D64 2.51067 0.00059 0.00000 0.00121 0.00119 2.51186 D65 2.09891 -0.00104 0.00000 -0.01425 -0.01434 2.08458 D66 -3.11421 -0.00074 0.00000 0.00132 0.00114 -3.11307 D67 -2.10995 0.00041 0.00000 0.00836 0.00818 -2.10177 D68 -2.52171 -0.00121 0.00000 -0.00710 -0.00734 -2.52905 D69 2.70836 -0.00170 0.00000 -0.00007 -0.00036 2.70800 D70 -2.57057 -0.00054 0.00000 0.00697 0.00668 -2.56389 D71 -2.98232 -0.00217 0.00000 -0.00849 -0.00884 -2.99116 D72 -2.52030 -0.00118 0.00000 -0.00524 -0.00557 -2.52587 D73 -2.98505 -0.00221 0.00000 -0.00582 -0.00628 -2.99133 D74 -2.01152 -0.00198 0.00000 -0.01937 -0.01964 -2.03115 D75 2.06416 -0.00075 0.00000 -0.00963 -0.00981 2.05435 D76 -3.11500 -0.00059 0.00000 0.00165 0.00150 -3.11350 D77 2.70344 -0.00162 0.00000 0.00107 0.00079 2.70423 D78 -2.60621 -0.00139 0.00000 -0.01248 -0.01257 -2.61878 D79 1.46946 -0.00016 0.00000 -0.00274 -0.00274 1.46672 D80 -2.08873 0.00005 0.00000 0.00545 0.00528 -2.08345 D81 -2.55348 -0.00098 0.00000 0.00486 0.00458 -2.54890 D82 -1.57995 -0.00075 0.00000 -0.00868 -0.00878 -1.58873 D83 2.49573 0.00048 0.00000 0.00106 0.00104 2.49677 D84 1.92464 0.00076 0.00000 0.02429 0.02399 1.94863 D85 1.00189 0.00079 0.00000 -0.01728 -0.01690 0.98499 D86 -0.48417 0.00230 0.00000 0.00861 0.00854 -0.47563 D87 -0.11493 0.00053 0.00000 0.00112 0.00145 -0.11348 D88 -1.55119 0.00629 0.00000 0.06224 0.06196 -1.48923 D89 1.59040 -0.00013 0.00000 -0.00366 -0.00371 1.58669 D90 -2.07457 -0.00237 0.00000 -0.04135 -0.04152 -2.11609 D91 -1.70533 -0.00415 0.00000 -0.04884 -0.04861 -1.75394 D92 -3.14159 0.00161 0.00000 0.01228 0.01190 -3.12969 D93 0.00000 -0.00481 0.00000 -0.05362 -0.05377 -0.05377 D94 1.06702 0.00449 0.00000 0.04285 0.04285 1.10987 D95 1.43626 0.00271 0.00000 0.03536 0.03575 1.47202 D96 0.00000 0.00847 0.00000 0.09648 0.09627 0.09627 D97 3.14159 0.00206 0.00000 0.03058 0.03060 -3.11100 D98 0.42364 -0.00187 0.00000 -0.00604 -0.00599 0.41765 D99 2.04935 0.00250 0.00000 0.04515 0.04527 2.09462 D100 -1.09224 -0.00419 0.00000 -0.04497 -0.04496 -1.13720 D101 0.03649 0.00000 0.00000 0.00405 0.00358 0.04007 D102 1.66220 0.00438 0.00000 0.05524 0.05485 1.71705 D103 -1.47940 -0.00231 0.00000 -0.03488 -0.03539 -1.51478 D104 1.51588 -0.00632 0.00000 -0.06159 -0.06133 1.45456 D105 -3.14159 -0.00194 0.00000 -0.01040 -0.01006 3.13153 D106 0.00000 -0.00863 0.00000 -0.10052 -0.10029 -0.10030 D107 -1.62571 0.00010 0.00000 0.00431 0.00435 -1.62136 D108 0.00000 0.00447 0.00000 0.05550 0.05561 0.05562 D109 -3.14159 -0.00221 0.00000 -0.03462 -0.03462 3.10697 Item Value Threshold Converged? Maximum Force 0.014922 0.000450 NO RMS Force 0.003651 0.000300 NO Maximum Displacement 0.093514 0.001800 NO RMS Displacement 0.014197 0.001200 NO Predicted change in Energy=-1.711325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303269 1.434477 -0.324596 2 1 0 -1.226084 0.890881 -0.353117 3 1 0 -0.363730 2.505922 -0.336601 4 6 0 0.912265 0.786426 -0.368284 5 6 0 2.127216 1.436866 -0.319371 6 1 0 0.913052 -0.289122 -0.378859 7 1 0 3.050311 0.893173 -0.346211 8 1 0 2.187087 2.508011 -0.335202 9 6 0 -0.331391 1.303199 1.851588 10 1 0 -1.266914 1.822748 1.911013 11 1 0 -0.366955 0.232542 1.793657 12 6 0 0.868358 1.976707 1.944978 13 6 0 2.098579 1.357946 1.861198 14 1 0 0.843683 3.048560 2.029134 15 1 0 3.008362 1.920087 1.929758 16 1 0 2.182864 0.290110 1.807455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071400 0.000000 3 H 1.073217 1.830925 0.000000 4 C 1.378188 2.140953 2.141456 0.000000 5 C 2.430492 3.397626 2.710717 1.378974 0.000000 6 H 2.110255 2.443148 3.073146 1.075600 2.111106 7 H 3.397055 4.276402 3.775809 2.140823 1.071647 8 H 2.711911 3.776926 2.550818 2.142456 1.072933 9 C 2.180321 2.414789 2.497150 2.596453 3.282632 10 H 2.465221 2.448741 2.516791 3.319334 4.079661 11 H 2.436329 2.404195 3.115489 2.572389 3.483701 12 C 2.611071 3.293471 2.646453 2.601899 2.646399 13 C 3.248450 4.021781 3.494443 2.589317 2.182184 14 H 3.075842 3.822909 2.710904 3.296902 3.124178 15 H 4.035446 4.919483 4.104946 3.310559 2.463432 16 H 3.469305 4.080432 3.998992 2.567994 2.416926 6 7 8 9 10 6 H 0.000000 7 H 2.442696 0.000000 8 H 3.073927 1.831114 0.000000 9 C 3.009820 4.053930 3.546315 0.000000 10 H 3.802073 4.959597 4.176744 1.071758 0.000000 11 H 2.574952 4.085729 4.029011 1.072813 1.830971 12 C 3.245951 3.344326 2.687108 1.379034 2.141085 13 C 3.022608 2.448359 2.480858 2.430605 3.397802 14 H 4.116231 3.893221 2.772546 2.111541 2.443601 15 H 3.821078 2.497268 2.479957 3.397147 4.276425 16 H 2.593820 2.398839 3.083841 2.711047 3.776330 11 12 13 14 15 11 H 0.000000 12 C 2.142664 0.000000 13 C 2.711079 1.379611 0.000000 14 H 3.074256 1.075434 2.112141 0.000000 15 H 3.776122 2.140806 1.071638 2.443187 0.000000 16 H 2.550506 2.142766 1.072504 3.074344 1.831182 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 0.771794 -1.405330 0.274824 2 1 0 1.603917 -1.838850 -0.242408 3 1 0 0.881263 -1.239519 1.329489 4 6 0 -0.422820 -1.160301 -0.367251 5 6 0 -1.518067 -0.591030 0.247514 6 1 0 -0.483664 -1.367614 -1.420928 7 1 0 -2.425905 -0.408572 -0.291899 8 1 0 -1.523333 -0.388759 1.301195 9 6 0 1.507120 0.573850 -0.269184 10 1 0 2.436121 0.412952 0.240456 11 1 0 1.465233 0.311539 -1.308591 12 6 0 0.442049 1.183439 0.359910 13 6 0 -0.778056 1.401661 -0.245935 14 1 0 0.549424 1.450172 1.396193 15 1 0 -1.583748 1.871284 0.282009 16 1 0 -0.931423 1.183637 -1.284785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4602933 4.1344072 2.5214293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4118491572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.584005984 A.U. after 14 cycles Convg = 0.5684D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008715521 -0.011952591 0.030084730 2 1 -0.000478139 0.000349510 -0.010830246 3 1 -0.000605597 -0.001615727 -0.009514252 4 6 0.000733404 0.000897856 -0.067707383 5 6 -0.011257399 -0.010346812 0.030804447 6 1 0.000048640 -0.000007423 -0.000050662 7 1 0.000419951 0.000524116 -0.009150501 8 1 0.000461073 -0.001439805 -0.010172747 9 6 0.010038964 0.013988795 -0.030309765 10 1 -0.000434924 -0.000952495 0.008852739 11 1 -0.001004978 0.001006910 0.012524094 12 6 0.001443836 -0.002621480 0.062541007 13 6 -0.009466762 0.012247913 -0.029309012 14 1 -0.000059105 0.000005876 -0.000140768 15 1 0.000527961 -0.001032639 0.008864518 16 1 0.000917554 0.000947997 0.013513799 ------------------------------------------------------------------- Cartesian Forces: Max 0.067707383 RMS 0.017096624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011065910 RMS 0.002431011 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 --- -0.02630 0.00300 0.00483 0.00573 0.00803 Eigenvalues --- 0.00819 0.00959 0.00979 0.01128 0.01197 Eigenvalues --- 0.01230 0.01250 0.01257 0.01270 0.01286 Eigenvalues --- 0.01524 0.01656 0.01988 0.02068 0.02712 Eigenvalues --- 0.03250 0.03534 0.03663 0.04665 0.05905 Eigenvalues --- 0.06347 0.06427 0.07608 0.18570 0.23162 Eigenvalues --- 0.23462 0.26536 0.26639 0.28428 0.28703 Eigenvalues --- 0.29532 0.31881 0.32161 0.32433 0.33873 Eigenvalues --- 0.39066 0.39130 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R22 R24 1 -0.29642 0.29434 -0.17693 0.17318 0.17301 R8 R9 R26 R6 D1 1 -0.16090 -0.15450 0.14982 -0.14516 -0.14101 RFO step: Lambda0=3.276739485D-06 Lambda=-2.55971344D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.01353590 RMS(Int)= 0.00050178 Iteration 2 RMS(Cart)= 0.00027702 RMS(Int)= 0.00042722 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00042722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02465 -0.00117 0.00000 0.00011 0.00025 2.02491 R2 2.02809 -0.00004 0.00000 -0.00083 -0.00092 2.02716 R3 2.60440 -0.00640 0.00000 -0.00592 -0.00541 2.59898 R4 4.12021 -0.00076 0.00000 -0.03944 -0.03939 4.08082 R5 4.65859 0.00251 0.00000 0.01837 0.01807 4.67666 R6 4.60400 -0.00105 0.00000 -0.01286 -0.01321 4.59078 R7 4.93421 0.00266 0.00000 0.04575 0.04567 4.97988 R8 4.56329 0.00332 0.00000 0.03465 0.03429 4.59758 R9 4.71893 -0.00191 0.00000 -0.02813 -0.02840 4.69053 R10 5.00107 0.00308 0.00000 0.05113 0.05146 5.05253 R11 2.60588 -0.00688 0.00000 -0.00539 -0.00472 2.60117 R12 2.03259 0.00001 0.00000 -0.00004 -0.00004 2.03255 R13 4.90658 0.00235 0.00000 0.04440 0.04434 4.95093 R14 4.86111 0.00362 0.00000 0.06172 0.06229 4.92340 R15 4.91688 0.01107 0.00000 0.13767 0.13757 5.05444 R16 4.89310 0.00281 0.00000 0.05115 0.05097 4.94407 R17 4.85280 0.00431 0.00000 0.07393 0.07440 4.92720 R18 2.02512 -0.00107 0.00000 0.00034 0.00044 2.02556 R19 2.02755 -0.00021 0.00000 -0.00101 -0.00102 2.02653 R20 5.00097 0.00147 0.00000 0.03104 0.03088 5.03185 R21 4.12373 -0.00067 0.00000 -0.04453 -0.04451 4.07923 R22 4.65521 0.00270 0.00000 0.01834 0.01811 4.67333 R23 4.56733 -0.00063 0.00000 -0.00829 -0.00870 4.55863 R24 4.62673 0.00250 0.00000 0.01787 0.01758 4.64431 R25 5.07790 0.00232 0.00000 0.04202 0.04235 5.12025 R26 4.68814 -0.00134 0.00000 -0.02474 -0.02497 4.66318 R27 2.02533 -0.00101 0.00000 0.00038 0.00047 2.02579 R28 2.02732 -0.00017 0.00000 -0.00119 -0.00131 2.02602 R29 2.60600 -0.00597 0.00000 -0.00551 -0.00504 2.60096 R30 2.60709 -0.00639 0.00000 -0.00503 -0.00467 2.60241 R31 2.03228 0.00000 0.00000 -0.00022 -0.00022 2.03206 R32 2.02510 -0.00111 0.00000 0.00034 0.00042 2.02552 R33 2.02674 -0.00040 0.00000 -0.00139 -0.00149 2.02524 A1 2.04622 -0.00142 0.00000 -0.00307 -0.00383 2.04238 A2 2.11793 -0.00052 0.00000 -0.00151 -0.00341 2.11452 A3 1.33601 0.00236 0.00000 0.03371 0.03384 1.36985 A4 1.31845 0.00190 0.00000 0.03680 0.03694 1.35540 A5 2.11179 0.00066 0.00000 0.03062 0.03045 2.14224 A6 2.11621 0.00154 0.00000 -0.00189 -0.00297 2.11324 A7 1.40086 -0.00067 0.00000 0.00787 0.00785 1.40871 A8 2.09529 -0.00071 0.00000 0.00573 0.00555 2.10084 A9 2.03484 0.00243 0.00000 0.03478 0.03491 2.06975 A10 0.76558 -0.00070 0.00000 -0.00153 -0.00171 0.76386 A11 0.86904 -0.00214 0.00000 -0.00819 -0.00841 0.86063 A12 0.87428 -0.00106 0.00000 -0.00586 -0.00616 0.86812 A13 2.15814 -0.00163 0.00000 -0.01074 -0.01280 2.14534 A14 2.06139 0.00063 0.00000 0.00322 0.00323 2.06463 A15 1.84731 -0.00419 0.00000 -0.04014 -0.04023 1.80708 A16 2.09487 -0.00437 0.00000 -0.05080 -0.05087 2.04400 A17 2.06164 0.00070 0.00000 0.00349 0.00353 2.06517 A18 1.87319 -0.00445 0.00000 -0.04597 -0.04606 1.82713 A19 2.10585 -0.00448 0.00000 -0.05470 -0.05482 2.05104 A20 1.78010 0.00119 0.00000 0.01941 0.01937 1.79947 A21 1.36261 0.00148 0.00000 0.02375 0.02381 1.38643 A22 2.05578 -0.00013 0.00000 0.00854 0.00854 2.06432 A23 1.80168 0.00105 0.00000 0.01754 0.01749 1.81917 A24 1.38443 0.00144 0.00000 0.02232 0.02238 1.40681 A25 0.97565 -0.00362 0.00000 -0.01576 -0.01589 0.95975 A26 1.10525 -0.00334 0.00000 -0.02153 -0.02158 1.08367 A27 0.85383 -0.00220 0.00000 -0.02041 -0.02039 0.83344 A28 1.10595 -0.00330 0.00000 -0.02092 -0.02101 1.08494 A29 1.03836 -0.00305 0.00000 -0.02443 -0.02447 1.01389 A30 0.85463 -0.00238 0.00000 -0.02160 -0.02151 0.83312 A31 2.11616 -0.00074 0.00000 -0.00291 -0.00483 2.11133 A32 2.11711 0.00171 0.00000 -0.00122 -0.00246 2.11464 A33 2.02646 0.00268 0.00000 0.03973 0.03981 2.06627 A34 2.04661 -0.00140 0.00000 -0.00315 -0.00402 2.04259 A35 2.13491 0.00027 0.00000 0.02617 0.02601 2.16093 A36 1.38399 0.00193 0.00000 0.02684 0.02701 1.41100 A37 1.32996 0.00152 0.00000 0.03197 0.03211 1.36208 A38 1.36707 -0.00034 0.00000 0.01276 0.01272 1.37980 A39 2.07759 -0.00053 0.00000 0.01004 0.00985 2.08744 A40 0.86181 -0.00215 0.00000 -0.00668 -0.00695 0.85486 A41 0.86952 -0.00108 0.00000 -0.00475 -0.00504 0.86448 A42 0.76903 -0.00082 0.00000 -0.00189 -0.00211 0.76692 A43 0.76324 -0.00066 0.00000 -0.00090 -0.00113 0.76211 A44 0.88007 -0.00227 0.00000 -0.00966 -0.00989 0.87017 A45 1.37962 0.00202 0.00000 0.02656 0.02668 1.40629 A46 1.33668 -0.00018 0.00000 0.01543 0.01548 1.35216 A47 2.05732 0.00241 0.00000 0.03443 0.03448 2.09180 A48 0.86700 -0.00102 0.00000 -0.00407 -0.00435 0.86265 A49 1.37332 0.00148 0.00000 0.02910 0.02913 1.40245 A50 2.01853 -0.00005 0.00000 0.01539 0.01527 2.03380 A51 2.16758 0.00019 0.00000 0.02268 0.02245 2.19003 A52 2.04637 -0.00134 0.00000 -0.00321 -0.00406 2.04231 A53 2.11636 -0.00077 0.00000 -0.00216 -0.00376 2.11260 A54 2.11754 0.00171 0.00000 -0.00129 -0.00265 2.11489 A55 0.96107 -0.00354 0.00000 -0.01328 -0.01349 0.94758 A56 1.07434 -0.00306 0.00000 -0.01640 -0.01654 1.05781 A57 1.82782 -0.00410 0.00000 -0.03741 -0.03756 1.79026 A58 1.83869 0.00106 0.00000 0.01403 0.01402 1.85270 A59 0.84042 -0.00215 0.00000 -0.01848 -0.01846 0.82195 A60 1.07536 -0.00304 0.00000 -0.01623 -0.01640 1.05897 A61 0.99723 -0.00268 0.00000 -0.01779 -0.01794 0.97929 A62 2.04034 -0.00390 0.00000 -0.04365 -0.04382 1.99652 A63 1.42779 0.00131 0.00000 0.01836 0.01836 1.44615 A64 0.83354 -0.00211 0.00000 -0.01678 -0.01684 0.81670 A65 2.12457 -0.00037 0.00000 0.00311 0.00309 2.12766 A66 1.82996 -0.00429 0.00000 -0.03852 -0.03873 1.79123 A67 1.85582 0.00099 0.00000 0.01305 0.01306 1.86888 A68 2.05563 -0.00422 0.00000 -0.04609 -0.04627 2.00936 A69 1.45111 0.00120 0.00000 0.01618 0.01623 1.46733 A70 2.15631 -0.00192 0.00000 -0.01150 -0.01324 2.14307 A71 2.06247 0.00079 0.00000 0.00378 0.00373 2.06620 A72 2.06261 0.00085 0.00000 0.00412 0.00410 2.06670 A73 0.87617 -0.00237 0.00000 -0.00904 -0.00928 0.86689 A74 0.87156 -0.00122 0.00000 -0.00493 -0.00519 0.86636 A75 2.16497 0.00014 0.00000 0.02487 0.02467 2.18964 A76 0.76110 -0.00068 0.00000 -0.00016 -0.00037 0.76073 A77 2.07890 0.00214 0.00000 0.03165 0.03168 2.11058 A78 1.39717 0.00204 0.00000 0.02716 0.02736 1.42453 A79 1.30287 0.00002 0.00000 0.02009 0.02013 1.32300 A80 1.35224 0.00161 0.00000 0.03231 0.03237 1.38460 A81 1.99807 0.00004 0.00000 0.02003 0.01991 2.01798 A82 2.11517 -0.00093 0.00000 -0.00310 -0.00476 2.11041 A83 2.11726 0.00181 0.00000 -0.00159 -0.00301 2.11426 A84 2.04740 -0.00131 0.00000 -0.00268 -0.00369 2.04371 D1 -3.12833 0.00107 0.00000 0.00824 0.00776 -3.12057 D2 -0.05632 -0.00416 0.00000 -0.06100 -0.06108 -0.11740 D3 -2.06196 -0.00282 0.00000 -0.05605 -0.05613 -2.11809 D4 -1.69326 -0.00389 0.00000 -0.06262 -0.06231 -1.75557 D5 0.09613 0.00686 0.00000 0.10336 0.10287 0.19900 D6 -3.11504 0.00163 0.00000 0.03412 0.03403 -3.08101 D7 1.16250 0.00297 0.00000 0.03906 0.03898 1.20148 D8 1.53120 0.00190 0.00000 0.03250 0.03281 1.56401 D9 -1.55726 0.00529 0.00000 0.07161 0.07133 -1.48592 D10 1.51476 0.00007 0.00000 0.00237 0.00250 1.51725 D11 -0.49089 0.00140 0.00000 0.00731 0.00744 -0.48344 D12 -0.12219 0.00033 0.00000 0.00074 0.00127 -0.12092 D13 2.53745 0.00078 0.00000 0.00517 0.00548 2.54293 D14 2.99585 0.00133 0.00000 0.00649 0.00689 3.00274 D15 2.08529 0.00133 0.00000 0.01733 0.01770 2.10298 D16 -2.01025 0.00073 0.00000 0.00978 0.00998 -2.00027 D17 3.06669 0.00030 0.00000 0.00005 0.00024 3.06693 D18 -2.75810 0.00084 0.00000 0.00137 0.00165 -2.75645 D19 2.61452 0.00085 0.00000 0.01221 0.01245 2.62698 D20 -1.48102 0.00024 0.00000 0.00467 0.00474 -1.47627 D21 2.04713 -0.00022 0.00000 -0.00442 -0.00427 2.04286 D22 2.50553 0.00032 0.00000 -0.00310 -0.00286 2.50267 D23 1.59496 0.00033 0.00000 0.00774 0.00795 1.60291 D24 -2.50058 -0.00028 0.00000 0.00020 0.00024 -2.50034 D25 1.99927 0.00082 0.00000 0.01922 0.01897 2.01824 D26 3.13069 -0.00121 0.00000 -0.00846 -0.00801 3.12268 D27 -0.10064 -0.00712 0.00000 -0.10707 -0.10659 -0.20724 D28 1.50444 -0.00500 0.00000 -0.06656 -0.06620 1.43824 D29 0.05869 0.00402 0.00000 0.06080 0.06086 0.11955 D30 3.11054 -0.00189 0.00000 -0.03781 -0.03772 3.07281 D31 -1.56756 0.00023 0.00000 0.00270 0.00266 -1.56490 D32 2.05580 0.00271 0.00000 0.05411 0.05425 2.11004 D33 -1.17553 -0.00320 0.00000 -0.04450 -0.04434 -1.21987 D34 0.42955 -0.00108 0.00000 -0.00399 -0.00395 0.42560 D35 1.67387 0.00385 0.00000 0.06291 0.06245 1.73632 D36 -1.55747 -0.00206 0.00000 -0.03570 -0.03614 -1.59360 D37 0.04762 0.00006 0.00000 0.00481 0.00425 0.05187 D38 2.59628 0.00111 0.00000 0.01452 0.01472 2.61100 D39 1.58182 0.00047 0.00000 0.00926 0.00951 1.59133 D40 2.06002 0.00172 0.00000 0.02336 0.02366 2.08369 D41 -1.50833 0.00043 0.00000 0.00691 0.00690 -1.50142 D42 -2.52278 -0.00021 0.00000 0.00165 0.00169 -2.52109 D43 -2.04458 0.00103 0.00000 0.01574 0.01585 -2.02873 D44 3.06490 0.00036 0.00000 0.00020 0.00042 3.06532 D45 2.05045 -0.00027 0.00000 -0.00506 -0.00479 2.04565 D46 2.52865 0.00097 0.00000 0.00904 0.00936 2.53801 D47 -2.75477 0.00075 0.00000 0.00057 0.00086 -2.75391 D48 2.51396 0.00011 0.00000 -0.00469 -0.00435 2.50961 D49 2.99216 0.00136 0.00000 0.00940 0.00981 3.00197 D50 0.98041 -0.00038 0.00000 -0.02276 -0.02225 0.95816 D51 -2.43879 -0.00049 0.00000 -0.00098 -0.00097 -2.43976 D52 2.44513 0.00043 0.00000 -0.00025 -0.00023 2.44490 D53 -3.11698 -0.00007 0.00000 -0.00111 -0.00113 -3.11811 D54 -1.74571 -0.00095 0.00000 -0.00176 -0.00175 -1.74747 D55 3.13820 -0.00003 0.00000 -0.00103 -0.00101 3.13719 D56 -2.42391 -0.00053 0.00000 -0.00189 -0.00191 -2.42582 D57 3.10117 0.00023 0.00000 0.00361 0.00362 3.10479 D58 1.70190 0.00115 0.00000 0.00434 0.00436 1.70626 D59 2.42297 0.00065 0.00000 0.00348 0.00346 2.42643 D60 -2.60554 -0.00122 0.00000 -0.01397 -0.01425 -2.61979 D61 -1.59425 -0.00049 0.00000 -0.00769 -0.00795 -1.60220 D62 -2.02152 -0.00174 0.00000 -0.02322 -0.02354 -2.04506 D63 1.50056 -0.00045 0.00000 -0.00719 -0.00724 1.49332 D64 2.51186 0.00028 0.00000 -0.00091 -0.00095 2.51091 D65 2.08458 -0.00097 0.00000 -0.01645 -0.01653 2.06804 D66 -3.11307 -0.00030 0.00000 0.00228 0.00209 -3.11098 D67 -2.10177 0.00043 0.00000 0.00856 0.00838 -2.09339 D68 -2.52905 -0.00082 0.00000 -0.00697 -0.00721 -2.53626 D69 2.70800 -0.00078 0.00000 0.00115 0.00088 2.70888 D70 -2.56389 -0.00005 0.00000 0.00743 0.00717 -2.55672 D71 -2.99116 -0.00130 0.00000 -0.00810 -0.00842 -2.99958 D72 -2.52587 -0.00078 0.00000 -0.00494 -0.00528 -2.53115 D73 -2.99133 -0.00126 0.00000 -0.00498 -0.00543 -2.99676 D74 -2.03115 -0.00162 0.00000 -0.02076 -0.02112 -2.05227 D75 2.05435 -0.00071 0.00000 -0.01090 -0.01111 2.04324 D76 -3.11350 -0.00022 0.00000 0.00247 0.00231 -3.11120 D77 2.70423 -0.00071 0.00000 0.00243 0.00216 2.70639 D78 -2.61878 -0.00107 0.00000 -0.01335 -0.01353 -2.63231 D79 1.46672 -0.00016 0.00000 -0.00349 -0.00352 1.46319 D80 -2.08345 0.00017 0.00000 0.00532 0.00514 -2.07831 D81 -2.54890 -0.00032 0.00000 0.00527 0.00499 -2.54391 D82 -1.58873 -0.00068 0.00000 -0.01051 -0.01069 -1.59942 D83 2.49677 0.00023 0.00000 -0.00065 -0.00069 2.49608 D84 1.94863 0.00108 0.00000 0.02512 0.02481 1.97344 D85 0.98499 -0.00014 0.00000 -0.01986 -0.01950 0.96549 D86 -0.47563 0.00126 0.00000 0.00737 0.00739 -0.46824 D87 -0.11348 0.00033 0.00000 0.00241 0.00273 -0.11075 D88 -1.48923 0.00477 0.00000 0.06293 0.06265 -1.42658 D89 1.58669 -0.00022 0.00000 -0.00261 -0.00255 1.58414 D90 -2.11609 -0.00249 0.00000 -0.04820 -0.04831 -2.16440 D91 -1.75394 -0.00342 0.00000 -0.05317 -0.05297 -1.80692 D92 -3.12969 0.00102 0.00000 0.00736 0.00695 -3.12275 D93 -0.05377 -0.00397 0.00000 -0.05818 -0.05825 -0.11202 D94 1.10987 0.00343 0.00000 0.04778 0.04764 1.15751 D95 1.47202 0.00250 0.00000 0.04282 0.04298 1.51500 D96 0.09627 0.00694 0.00000 0.10335 0.10290 0.19917 D97 -3.11100 0.00195 0.00000 0.03781 0.03770 -3.07330 D98 0.41765 -0.00098 0.00000 -0.00434 -0.00440 0.41325 D99 2.09462 0.00257 0.00000 0.05086 0.05090 2.14553 D100 -1.13720 -0.00327 0.00000 -0.04840 -0.04827 -1.18547 D101 0.04007 0.00005 0.00000 0.00299 0.00253 0.04260 D102 1.71705 0.00361 0.00000 0.05820 0.05784 1.77489 D103 -1.51478 -0.00224 0.00000 -0.04106 -0.04133 -1.55611 D104 1.45456 -0.00480 0.00000 -0.06258 -0.06230 1.39226 D105 3.13153 -0.00125 0.00000 -0.00737 -0.00699 3.12454 D106 -0.10030 -0.00709 0.00000 -0.10663 -0.10616 -0.20646 D107 -1.62136 0.00019 0.00000 0.00298 0.00293 -1.61843 D108 0.05562 0.00375 0.00000 0.05818 0.05824 0.11386 D109 3.10697 -0.00210 0.00000 -0.04107 -0.04093 3.06604 Item Value Threshold Converged? Maximum Force 0.011066 0.000450 NO RMS Force 0.002431 0.000300 NO Maximum Displacement 0.095699 0.001800 NO RMS Displacement 0.013613 0.001200 NO Predicted change in Energy=-1.333516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298482 1.422489 -0.315675 2 1 0 -1.222304 0.883163 -0.377839 3 1 0 -0.356441 2.493277 -0.343941 4 6 0 0.911207 0.774327 -0.405420 5 6 0 2.118896 1.427279 -0.306257 6 1 0 0.912897 -0.300979 -0.429501 7 1 0 3.043659 0.888348 -0.363610 8 1 0 2.175549 2.497596 -0.341445 9 6 0 -0.323241 1.316118 1.841038 10 1 0 -1.260157 1.829760 1.927953 11 1 0 -0.356267 0.245001 1.808442 12 6 0 0.870038 1.988307 1.977553 13 6 0 2.093564 1.368962 1.851439 14 1 0 0.845790 3.059422 2.069379 15 1 0 3.004838 1.924901 1.948359 16 1 0 2.173889 0.300564 1.826065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071534 0.000000 3 H 1.072728 1.828479 0.000000 4 C 1.375323 2.136463 2.136703 0.000000 5 C 2.417401 3.385971 2.695378 1.376478 0.000000 6 H 2.109677 2.442119 3.070246 1.075578 2.111042 7 H 3.384894 4.265990 3.759902 2.135907 1.071879 8 H 2.697656 3.762063 2.531995 2.138295 1.072393 9 C 2.159476 2.432936 2.482123 2.619919 3.253808 10 H 2.474784 2.492821 2.533468 3.357588 4.070834 11 H 2.429338 2.436615 3.112474 2.605352 3.463548 12 C 2.635239 3.338729 2.673683 2.674697 2.662741 13 C 3.228177 4.025005 3.476536 2.616290 2.158633 14 H 3.110850 3.873241 2.754994 3.369061 3.150926 15 H 4.036110 4.936106 4.108027 3.353712 2.473017 16 H 3.458089 4.090322 3.989923 2.607363 2.412324 6 7 8 9 10 6 H 0.000000 7 H 2.441103 0.000000 8 H 3.071492 1.828603 0.000000 9 C 3.049326 4.047157 3.521799 0.000000 10 H 3.849650 4.965920 4.171361 1.072004 0.000000 11 H 2.630069 4.085487 4.013263 1.072122 1.828322 12 C 3.322135 3.378696 2.709518 1.376368 2.136663 13 C 3.063555 2.457665 2.467646 2.417405 3.386094 14 H 4.188222 3.932382 2.809979 2.111369 2.442761 15 H 3.871044 2.533999 2.501779 3.385003 4.266105 16 H 2.653212 2.428305 3.086268 2.695781 3.760518 11 12 13 14 15 11 H 0.000000 12 C 2.138115 0.000000 13 C 2.695701 1.377137 0.000000 14 H 3.071480 1.075318 2.112367 0.000000 15 H 3.760142 2.135941 1.071860 2.441981 0.000000 16 H 2.530827 2.138095 1.071713 3.071538 1.828635 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 -0.220128 -1.577239 0.278030 2 1 0 0.151614 -2.446659 -0.226053 3 1 0 -0.033348 -1.507883 1.332093 4 6 0 -1.071287 -0.699301 -0.351468 5 6 0 -1.551304 0.440473 0.252841 6 1 0 -1.270333 -0.844332 -1.398470 7 1 0 -2.200013 1.112315 -0.273209 8 1 0 -1.433763 0.601426 1.306551 9 6 0 1.535139 -0.445927 -0.271975 10 1 0 2.210499 -1.115052 0.223358 11 1 0 1.349081 -0.623933 -1.312716 12 6 0 1.096768 0.704420 0.343591 13 6 0 0.213059 1.577803 -0.250352 14 1 0 1.362878 0.866753 1.372737 15 1 0 -0.120623 2.457616 0.262940 16 1 0 -0.029473 1.498380 -1.291236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5071413 4.0817312 2.5090269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2826617394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.597285261 A.U. after 13 cycles Convg = 0.7796D-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 0.003809810 -0.009432283 0.025552652 2 1 -0.000741596 0.000638076 -0.008812760 3 1 -0.000714841 -0.001215364 -0.007885721 4 6 0.000454169 0.000526962 -0.050840599 5 6 -0.005753396 -0.008190331 0.026294793 6 1 0.000077387 0.000035578 -0.000627394 7 1 0.000712848 0.000869462 -0.007462764 8 1 0.000558756 -0.001021151 -0.008419875 9 6 0.005024481 0.011168467 -0.025584158 10 1 -0.000655582 -0.001141887 0.007092850 11 1 -0.001025926 0.000637975 0.010472980 12 6 0.000777495 -0.001856780 0.046746957 13 6 -0.004322078 0.009763168 -0.025182733 14 1 -0.000022050 -0.000017216 0.000236344 15 1 0.000832826 -0.001262931 0.007139247 16 1 0.000987698 0.000498255 0.011280183 ------------------------------------------------------------------- Cartesian Forces: Max 0.050840599 RMS 0.013301525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008044437 RMS 0.001732796 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 --- -0.02626 0.00300 0.00516 0.00598 0.00807 Eigenvalues --- 0.00818 0.00958 0.00995 0.01127 0.01197 Eigenvalues --- 0.01228 0.01243 0.01253 0.01270 0.01305 Eigenvalues --- 0.01522 0.01650 0.01983 0.02064 0.02661 Eigenvalues --- 0.03237 0.03523 0.03649 0.04668 0.05878 Eigenvalues --- 0.06307 0.06388 0.07543 0.18516 0.23138 Eigenvalues --- 0.23439 0.26520 0.26624 0.28308 0.28676 Eigenvalues --- 0.29488 0.31848 0.32109 0.32387 0.33843 Eigenvalues --- 0.39066 0.39128 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R22 1 0.29802 -0.29642 0.17789 -0.17393 -0.17390 R8 R9 R26 R6 D1 1 0.16214 0.15459 -0.15008 0.14560 0.13998 RFO step: Lambda0=6.163057385D-08 Lambda=-1.88431364D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.01329264 RMS(Int)= 0.00056200 Iteration 2 RMS(Cart)= 0.00030296 RMS(Int)= 0.00046885 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00046885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02491 -0.00047 0.00000 0.00126 0.00150 2.02640 R2 2.02716 0.00005 0.00000 -0.00015 -0.00020 2.02696 R3 2.59898 -0.00268 0.00000 0.00164 0.00216 2.60115 R4 4.08082 -0.00122 0.00000 -0.05114 -0.05123 4.02959 R5 4.67666 0.00153 0.00000 0.01153 0.01116 4.68783 R6 4.59078 -0.00079 0.00000 -0.01515 -0.01544 4.57534 R7 4.97988 0.00237 0.00000 0.03874 0.03855 5.01843 R8 4.59758 0.00226 0.00000 0.02954 0.02909 4.62667 R9 4.69053 -0.00154 0.00000 -0.03319 -0.03338 4.65715 R10 5.05253 0.00268 0.00000 0.05140 0.05180 5.10433 R11 2.60117 -0.00295 0.00000 0.00131 0.00194 2.60311 R12 2.03255 -0.00002 0.00000 -0.00006 -0.00006 2.03249 R13 4.95093 0.00223 0.00000 0.03969 0.03950 4.99042 R14 4.92340 0.00326 0.00000 0.06729 0.06796 4.99136 R15 5.05444 0.00804 0.00000 0.12814 0.12810 5.18255 R16 4.94407 0.00258 0.00000 0.04682 0.04655 4.99062 R17 4.92720 0.00382 0.00000 0.07884 0.07941 5.00661 R18 2.02556 -0.00040 0.00000 0.00131 0.00149 2.02705 R19 2.02653 -0.00004 0.00000 -0.00015 -0.00014 2.02639 R20 5.03185 0.00155 0.00000 0.02572 0.02547 5.05732 R21 4.07923 -0.00124 0.00000 -0.05252 -0.05262 4.02660 R22 4.67333 0.00167 0.00000 0.01322 0.01293 4.68625 R23 4.55863 -0.00047 0.00000 -0.00839 -0.00873 4.54990 R24 4.64431 0.00155 0.00000 0.01427 0.01390 4.65822 R25 5.12025 0.00215 0.00000 0.04257 0.04300 5.16325 R26 4.66318 -0.00118 0.00000 -0.02736 -0.02751 4.63567 R27 2.02579 -0.00039 0.00000 0.00124 0.00140 2.02720 R28 2.02602 0.00001 0.00000 -0.00016 -0.00021 2.02581 R29 2.60096 -0.00249 0.00000 0.00150 0.00197 2.60293 R30 2.60241 -0.00259 0.00000 0.00149 0.00181 2.60423 R31 2.03206 0.00000 0.00000 -0.00010 -0.00010 2.03195 R32 2.02552 -0.00042 0.00000 0.00132 0.00147 2.02699 R33 2.02524 -0.00010 0.00000 -0.00014 -0.00018 2.02506 A1 2.04238 -0.00081 0.00000 -0.00539 -0.00642 2.03596 A2 2.11452 -0.00032 0.00000 -0.00365 -0.00582 2.10870 A3 1.36985 0.00179 0.00000 0.03652 0.03671 1.40656 A4 1.35540 0.00173 0.00000 0.03985 0.04007 1.39547 A5 2.14224 0.00103 0.00000 0.03577 0.03565 2.17789 A6 2.11324 0.00043 0.00000 -0.00617 -0.00746 2.10578 A7 1.40871 -0.00014 0.00000 0.01044 0.01052 1.41923 A8 2.10084 -0.00021 0.00000 0.00902 0.00891 2.10976 A9 2.06975 0.00194 0.00000 0.03657 0.03665 2.10640 A10 0.76386 -0.00034 0.00000 -0.00101 -0.00124 0.76262 A11 0.86063 -0.00108 0.00000 -0.00553 -0.00579 0.85484 A12 0.86812 -0.00060 0.00000 -0.00460 -0.00495 0.86317 A13 2.14534 -0.00104 0.00000 -0.01137 -0.01344 2.13190 A14 2.06463 0.00027 0.00000 0.00164 0.00171 2.06634 A15 1.80708 -0.00272 0.00000 -0.03845 -0.03852 1.76856 A16 2.04400 -0.00306 0.00000 -0.05021 -0.05029 1.99370 A17 2.06517 0.00031 0.00000 0.00194 0.00205 2.06722 A18 1.82713 -0.00297 0.00000 -0.04342 -0.04349 1.78364 A19 2.05104 -0.00320 0.00000 -0.05324 -0.05335 1.99769 A20 1.79947 0.00097 0.00000 0.02171 0.02161 1.82108 A21 1.38643 0.00120 0.00000 0.02590 0.02594 1.41236 A22 2.06432 0.00014 0.00000 0.01161 0.01153 2.07585 A23 1.81917 0.00086 0.00000 0.01961 0.01951 1.83868 A24 1.40681 0.00113 0.00000 0.02421 0.02426 1.43107 A25 0.95975 -0.00186 0.00000 -0.01172 -0.01191 0.94785 A26 1.08367 -0.00186 0.00000 -0.01811 -0.01823 1.06544 A27 0.83344 -0.00140 0.00000 -0.01896 -0.01900 0.81444 A28 1.08494 -0.00184 0.00000 -0.01776 -0.01792 1.06702 A29 1.01389 -0.00180 0.00000 -0.02189 -0.02200 0.99190 A30 0.83312 -0.00147 0.00000 -0.01994 -0.01993 0.81319 A31 2.11133 -0.00045 0.00000 -0.00448 -0.00655 2.10478 A32 2.11464 0.00051 0.00000 -0.00594 -0.00735 2.10730 A33 2.06627 0.00217 0.00000 0.04043 0.04049 2.10676 A34 2.04259 -0.00082 0.00000 -0.00578 -0.00685 2.03574 A35 2.16093 0.00074 0.00000 0.02996 0.02982 2.19075 A36 1.41100 0.00142 0.00000 0.02827 0.02849 1.43948 A37 1.36208 0.00143 0.00000 0.03440 0.03460 1.39667 A38 1.37980 0.00011 0.00000 0.01518 0.01525 1.39505 A39 2.08744 -0.00005 0.00000 0.01257 0.01246 2.09990 A40 0.85486 -0.00105 0.00000 -0.00436 -0.00465 0.85021 A41 0.86448 -0.00057 0.00000 -0.00381 -0.00414 0.86034 A42 0.76692 -0.00041 0.00000 -0.00177 -0.00202 0.76490 A43 0.76211 -0.00032 0.00000 -0.00045 -0.00073 0.76138 A44 0.87017 -0.00117 0.00000 -0.00727 -0.00757 0.86260 A45 1.40629 0.00147 0.00000 0.02850 0.02868 1.43498 A46 1.35216 0.00027 0.00000 0.01952 0.01971 1.37187 A47 2.09180 0.00191 0.00000 0.03503 0.03501 2.12681 A48 0.86265 -0.00055 0.00000 -0.00278 -0.00310 0.85955 A49 1.40245 0.00135 0.00000 0.03101 0.03109 1.43354 A50 2.03380 0.00031 0.00000 0.02035 0.02033 2.05413 A51 2.19003 0.00062 0.00000 0.02660 0.02639 2.21642 A52 2.04231 -0.00079 0.00000 -0.00573 -0.00686 2.03545 A53 2.11260 -0.00044 0.00000 -0.00354 -0.00532 2.10728 A54 2.11489 0.00051 0.00000 -0.00621 -0.00782 2.10707 A55 0.94758 -0.00180 0.00000 -0.00917 -0.00943 0.93816 A56 1.05781 -0.00166 0.00000 -0.01282 -0.01303 1.04478 A57 1.79026 -0.00264 0.00000 -0.03436 -0.03451 1.75575 A58 1.85270 0.00078 0.00000 0.01460 0.01457 1.86727 A59 0.82195 -0.00133 0.00000 -0.01668 -0.01674 0.80521 A60 1.05897 -0.00164 0.00000 -0.01268 -0.01292 1.04605 A61 0.97929 -0.00152 0.00000 -0.01479 -0.01500 0.96429 A62 1.99652 -0.00271 0.00000 -0.04133 -0.04153 1.95499 A63 1.44615 0.00098 0.00000 0.01855 0.01855 1.46470 A64 0.81670 -0.00130 0.00000 -0.01546 -0.01559 0.80112 A65 2.12766 -0.00011 0.00000 0.00418 0.00409 2.13175 A66 1.79123 -0.00277 0.00000 -0.03624 -0.03644 1.75479 A67 1.86888 0.00074 0.00000 0.01356 0.01354 1.88242 A68 2.00936 -0.00293 0.00000 -0.04466 -0.04485 1.96451 A69 1.46733 0.00090 0.00000 0.01641 0.01645 1.48379 A70 2.14307 -0.00119 0.00000 -0.01134 -0.01307 2.13000 A71 2.06620 0.00037 0.00000 0.00192 0.00191 2.06811 A72 2.06670 0.00041 0.00000 0.00236 0.00237 2.06907 A73 0.86689 -0.00122 0.00000 -0.00699 -0.00728 0.85960 A74 0.86636 -0.00067 0.00000 -0.00413 -0.00445 0.86191 A75 2.18964 0.00062 0.00000 0.02745 0.02726 2.21690 A76 0.76073 -0.00031 0.00000 -0.00002 -0.00025 0.76048 A77 2.11058 0.00169 0.00000 0.03141 0.03139 2.14197 A78 1.42453 0.00149 0.00000 0.02789 0.02814 1.45268 A79 1.32300 0.00045 0.00000 0.02395 0.02411 1.34712 A80 1.38460 0.00147 0.00000 0.03378 0.03386 1.41847 A81 2.01798 0.00044 0.00000 0.02417 0.02415 2.04213 A82 2.11041 -0.00053 0.00000 -0.00412 -0.00586 2.10455 A83 2.11426 0.00055 0.00000 -0.00643 -0.00804 2.10622 A84 2.04371 -0.00077 0.00000 -0.00584 -0.00707 2.03664 D1 -3.12057 0.00062 0.00000 0.00363 0.00319 -3.11738 D2 -0.11740 -0.00328 0.00000 -0.06285 -0.06282 -0.18022 D3 -2.11809 -0.00257 0.00000 -0.06110 -0.06106 -2.17916 D4 -1.75557 -0.00310 0.00000 -0.06547 -0.06517 -1.82073 D5 0.19900 0.00541 0.00000 0.10709 0.10644 0.30544 D6 -3.08101 0.00151 0.00000 0.04061 0.04042 -3.04059 D7 1.20148 0.00221 0.00000 0.04235 0.04218 1.24366 D8 1.56401 0.00169 0.00000 0.03799 0.03807 1.60208 D9 -1.48592 0.00402 0.00000 0.07263 0.07240 -1.41352 D10 1.51725 0.00012 0.00000 0.00616 0.00639 1.52364 D11 -0.48344 0.00083 0.00000 0.00790 0.00814 -0.47530 D12 -0.12092 0.00030 0.00000 0.00353 0.00404 -0.11688 D13 2.54293 0.00056 0.00000 0.00514 0.00546 2.54840 D14 3.00274 0.00083 0.00000 0.00603 0.00642 3.00916 D15 2.10298 0.00114 0.00000 0.01837 0.01878 2.12176 D16 -2.00027 0.00064 0.00000 0.01051 0.01072 -1.98955 D17 3.06693 0.00015 0.00000 0.00067 0.00085 3.06778 D18 -2.75645 0.00042 0.00000 0.00156 0.00181 -2.75464 D19 2.62698 0.00073 0.00000 0.01389 0.01417 2.64115 D20 -1.47627 0.00023 0.00000 0.00603 0.00611 -1.47016 D21 2.04286 -0.00017 0.00000 -0.00276 -0.00259 2.04028 D22 2.50267 0.00010 0.00000 -0.00187 -0.00163 2.50104 D23 1.60291 0.00042 0.00000 0.01046 0.01073 1.61364 D24 -2.50034 -0.00009 0.00000 0.00260 0.00267 -2.49767 D25 2.01824 0.00074 0.00000 0.01664 0.01641 2.03465 D26 3.12268 -0.00072 0.00000 -0.00607 -0.00565 3.11703 D27 -0.20724 -0.00560 0.00000 -0.11002 -0.10936 -0.31660 D28 1.43824 -0.00375 0.00000 -0.06750 -0.06717 1.37107 D29 0.11955 0.00319 0.00000 0.06044 0.06042 0.17997 D30 3.07281 -0.00170 0.00000 -0.04350 -0.04329 3.02953 D31 -1.56490 0.00015 0.00000 -0.00098 -0.00110 -1.56599 D32 2.11004 0.00247 0.00000 0.05795 0.05797 2.16801 D33 -1.21987 -0.00242 0.00000 -0.04600 -0.04574 -1.26562 D34 0.42560 -0.00057 0.00000 -0.00348 -0.00355 0.42205 D35 1.73632 0.00306 0.00000 0.06415 0.06373 1.80005 D36 -1.59360 -0.00183 0.00000 -0.03979 -0.03998 -1.63358 D37 0.05187 0.00002 0.00000 0.00273 0.00221 0.05409 D38 2.61100 0.00091 0.00000 0.01638 0.01665 2.62765 D39 1.59133 0.00054 0.00000 0.01219 0.01253 1.60386 D40 2.08369 0.00144 0.00000 0.02460 0.02497 2.10866 D41 -1.50142 0.00036 0.00000 0.00889 0.00890 -1.49253 D42 -2.52109 -0.00002 0.00000 0.00470 0.00477 -2.51632 D43 -2.02873 0.00088 0.00000 0.01711 0.01722 -2.01152 D44 3.06532 0.00021 0.00000 0.00098 0.00120 3.06652 D45 2.04565 -0.00017 0.00000 -0.00321 -0.00293 2.04273 D46 2.53801 0.00073 0.00000 0.00920 0.00952 2.54753 D47 -2.75391 0.00038 0.00000 0.00104 0.00129 -2.75262 D48 2.50961 0.00001 0.00000 -0.00316 -0.00284 2.50678 D49 3.00197 0.00091 0.00000 0.00926 0.00961 3.01158 D50 0.95816 -0.00059 0.00000 -0.02315 -0.02262 0.93555 D51 -2.43976 -0.00018 0.00000 0.00056 0.00057 -2.43919 D52 2.44490 0.00014 0.00000 -0.00136 -0.00137 2.44353 D53 -3.11811 -0.00006 0.00000 -0.00142 -0.00145 -3.11956 D54 -1.74747 -0.00036 0.00000 0.00095 0.00098 -1.74649 D55 3.13719 -0.00004 0.00000 -0.00097 -0.00096 3.13623 D56 -2.42582 -0.00024 0.00000 -0.00102 -0.00104 -2.42686 D57 3.10479 0.00019 0.00000 0.00450 0.00450 3.10929 D58 1.70626 0.00052 0.00000 0.00257 0.00257 1.70882 D59 2.42643 0.00032 0.00000 0.00252 0.00249 2.42892 D60 -2.61979 -0.00097 0.00000 -0.01624 -0.01657 -2.63636 D61 -1.60220 -0.00051 0.00000 -0.01099 -0.01131 -1.61351 D62 -2.04506 -0.00146 0.00000 -0.02586 -0.02620 -2.07126 D63 1.49332 -0.00039 0.00000 -0.00908 -0.00914 1.48417 D64 2.51091 0.00007 0.00000 -0.00383 -0.00389 2.50702 D65 2.06804 -0.00088 0.00000 -0.01870 -0.01877 2.04927 D66 -3.11098 -0.00010 0.00000 0.00232 0.00212 -3.10887 D67 -2.09339 0.00036 0.00000 0.00757 0.00737 -2.08602 D68 -2.53626 -0.00059 0.00000 -0.00730 -0.00751 -2.54377 D69 2.70888 -0.00034 0.00000 0.00143 0.00118 2.71006 D70 -2.55672 0.00011 0.00000 0.00668 0.00643 -2.55028 D71 -2.99958 -0.00084 0.00000 -0.00819 -0.00845 -3.00803 D72 -2.53115 -0.00057 0.00000 -0.00554 -0.00589 -2.53704 D73 -2.99676 -0.00079 0.00000 -0.00527 -0.00570 -3.00246 D74 -2.05227 -0.00136 0.00000 -0.02311 -0.02348 -2.07575 D75 2.04324 -0.00066 0.00000 -0.01260 -0.01282 2.03042 D76 -3.11120 -0.00005 0.00000 0.00249 0.00233 -3.10887 D77 2.70639 -0.00028 0.00000 0.00277 0.00252 2.70890 D78 -2.63231 -0.00085 0.00000 -0.01507 -0.01527 -2.64758 D79 1.46319 -0.00015 0.00000 -0.00456 -0.00460 1.45859 D80 -2.07831 0.00015 0.00000 0.00399 0.00380 -2.07451 D81 -2.54391 -0.00007 0.00000 0.00427 0.00398 -2.53993 D82 -1.59942 -0.00064 0.00000 -0.01357 -0.01380 -1.61322 D83 2.49608 0.00005 0.00000 -0.00307 -0.00313 2.49295 D84 1.97344 0.00098 0.00000 0.02288 0.02257 1.99601 D85 0.96549 -0.00044 0.00000 -0.01966 -0.01932 0.94617 D86 -0.46824 0.00073 0.00000 0.00761 0.00771 -0.46052 D87 -0.11075 0.00027 0.00000 0.00458 0.00488 -0.10587 D88 -1.42658 0.00356 0.00000 0.06296 0.06274 -1.36384 D89 1.58414 -0.00016 0.00000 -0.00066 -0.00051 1.58363 D90 -2.16440 -0.00225 0.00000 -0.05199 -0.05203 -2.21643 D91 -1.80692 -0.00270 0.00000 -0.05503 -0.05486 -1.86177 D92 -3.12275 0.00059 0.00000 0.00335 0.00300 -3.11975 D93 -0.11202 -0.00313 0.00000 -0.06027 -0.06025 -0.17228 D94 1.15751 0.00262 0.00000 0.05189 0.05161 1.20912 D95 1.51500 0.00216 0.00000 0.04885 0.04878 1.56378 D96 0.19917 0.00545 0.00000 0.10723 0.10664 0.30580 D97 -3.07330 0.00173 0.00000 0.04362 0.04339 -3.02991 D98 0.41325 -0.00055 0.00000 -0.00391 -0.00404 0.40921 D99 2.14553 0.00230 0.00000 0.05331 0.05328 2.19881 D100 -1.18547 -0.00254 0.00000 -0.05109 -0.05083 -1.23630 D101 0.04260 -0.00001 0.00000 0.00131 0.00088 0.04348 D102 1.77489 0.00284 0.00000 0.05852 0.05820 1.83308 D103 -1.55611 -0.00200 0.00000 -0.04588 -0.04592 -1.60203 D104 1.39226 -0.00358 0.00000 -0.06248 -0.06225 1.33001 D105 3.12454 -0.00074 0.00000 -0.00526 -0.00493 3.11962 D106 -0.20646 -0.00557 0.00000 -0.10966 -0.10904 -0.31550 D107 -1.61843 0.00014 0.00000 0.00119 0.00107 -1.61736 D108 0.11386 0.00299 0.00000 0.05840 0.05839 0.17225 D109 3.06604 -0.00185 0.00000 -0.04600 -0.04572 3.02032 Item Value Threshold Converged? Maximum Force 0.008044 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.097995 0.001800 NO RMS Displacement 0.013365 0.001200 NO Predicted change in Energy=-1.020542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296880 1.410324 -0.303255 2 1 0 -1.221018 0.875575 -0.402740 3 1 0 -0.352620 2.480421 -0.351280 4 6 0 0.910420 0.763629 -0.440653 5 6 0 2.113489 1.417593 -0.290733 6 1 0 0.913179 -0.311142 -0.481358 7 1 0 3.039773 0.884262 -0.381136 8 1 0 2.166870 2.487045 -0.348099 9 6 0 -0.318331 1.329122 1.827455 10 1 0 -1.256162 1.836653 1.944377 11 1 0 -0.349026 0.257552 1.825228 12 6 0 0.871805 1.998719 2.007672 13 6 0 2.091594 1.379831 1.839607 14 1 0 0.848115 3.069016 2.108138 15 1 0 3.004239 1.928968 1.966423 16 1 0 2.167988 0.310966 1.846894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072326 0.000000 3 H 1.072624 1.825456 0.000000 4 C 1.376469 2.134712 2.133221 0.000000 5 C 2.410413 3.380128 2.686068 1.377506 0.000000 6 H 2.111731 2.443210 3.067897 1.075545 2.113199 7 H 3.378767 4.260855 3.749260 2.133598 1.072668 8 H 2.689128 3.752014 2.519501 2.134807 1.072319 9 C 2.132365 2.448330 2.464458 2.640819 3.226190 10 H 2.480691 2.536506 2.549680 3.396148 4.065203 11 H 2.421166 2.471066 3.111004 2.641313 3.447748 12 C 2.655639 3.383999 2.701095 2.742487 2.676220 13 C 3.208987 4.031847 3.462004 2.640921 2.130787 14 H 3.142784 3.923901 2.799455 3.437299 3.175366 15 H 4.039532 4.957355 4.116352 3.396485 2.479857 16 H 3.450696 4.106701 3.986473 2.649387 2.407704 6 7 8 9 10 6 H 0.000000 7 H 2.441606 0.000000 8 H 3.069097 1.825367 0.000000 9 C 3.088317 4.043840 3.500007 0.000000 10 H 3.899135 4.976958 4.170804 1.072746 0.000000 11 H 2.690151 4.092037 4.002965 1.072012 1.825007 12 C 3.395945 3.412991 2.732273 1.377411 2.135068 13 C 3.104019 2.465022 2.453090 2.410489 3.380404 14 H 4.258544 3.971524 2.847966 2.113436 2.444078 15 H 3.922022 2.569768 2.523817 3.379142 4.261458 16 H 2.717043 2.460242 3.090844 2.686782 3.749936 11 12 13 14 15 11 H 0.000000 12 C 2.134333 0.000000 13 C 2.686325 1.378098 0.000000 14 H 3.068797 1.075263 2.114638 0.000000 15 H 3.749394 2.133973 1.072639 2.443085 0.000000 16 H 2.517674 2.134115 1.071616 3.068738 1.825249 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 -0.830461 -1.346835 0.278719 2 1 0 -0.887900 -2.299427 -0.210314 3 1 0 -0.635308 -1.358412 1.333377 4 6 0 -1.304305 -0.209427 -0.334829 5 6 0 -1.219048 1.031942 0.256150 6 1 0 -1.576975 -0.264529 -1.373776 7 1 0 -1.576216 1.905235 -0.254152 8 1 0 -1.051228 1.126421 1.311033 9 6 0 1.204911 -1.030345 -0.272712 10 1 0 1.583917 -1.912003 0.206681 11 1 0 0.975526 -1.112110 -1.316698 12 6 0 1.324856 0.203875 0.326935 13 6 0 0.825461 1.350008 -0.252839 14 1 0 1.657529 0.247706 1.348501 15 1 0 0.914226 2.296337 0.244291 16 1 0 0.587945 1.375477 -1.297491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5408553 4.0404547 2.4948863 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0300210279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.607423650 A.U. after 14 cycles Convg = 0.3935D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001655892 -0.007516744 0.019982966 2 1 -0.000635047 0.000902699 -0.006522183 3 1 -0.000884309 -0.000940411 -0.006042721 4 6 0.000230853 0.001299686 -0.035132204 5 6 -0.002984638 -0.006547882 0.020500594 6 1 0.000087116 0.000068711 -0.001000210 7 1 0.000659320 0.001136492 -0.005534224 8 1 0.000722723 -0.000759272 -0.006404039 9 6 0.002612149 0.008601835 -0.019894328 10 1 -0.000550595 -0.001204411 0.005159471 11 1 -0.001138303 0.000493153 0.008159478 12 6 0.000350834 -0.001948814 0.032081430 13 6 -0.001999258 0.007453004 -0.019740696 14 1 0.000013003 -0.000026625 0.000462940 15 1 0.000749009 -0.001350866 0.005184874 16 1 0.001111250 0.000339444 0.008738853 ------------------------------------------------------------------- Cartesian Forces: Max 0.035132204 RMS 0.009668159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005342685 RMS 0.001217736 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 --- -0.02617 0.00300 0.00528 0.00629 0.00807 Eigenvalues --- 0.00815 0.00957 0.01007 0.01126 0.01195 Eigenvalues --- 0.01224 0.01233 0.01248 0.01268 0.01337 Eigenvalues --- 0.01519 0.01639 0.01975 0.02059 0.02633 Eigenvalues --- 0.03216 0.03507 0.03627 0.04678 0.05831 Eigenvalues --- 0.06239 0.06327 0.07430 0.18424 0.23097 Eigenvalues --- 0.23399 0.26493 0.26597 0.28109 0.28629 Eigenvalues --- 0.29401 0.31786 0.32019 0.32302 0.33785 Eigenvalues --- 0.39064 0.39123 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R22 1 0.29994 -0.29918 0.17885 -0.17498 -0.17477 R8 R9 R26 R6 D1 1 0.16339 0.15465 -0.15051 0.14608 0.13839 RFO step: Lambda0=2.164266791D-07 Lambda=-1.25382608D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.01312840 RMS(Int)= 0.00061741 Iteration 2 RMS(Cart)= 0.00032600 RMS(Int)= 0.00050826 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00050826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02640 -0.00018 0.00000 0.00196 0.00228 2.02869 R2 2.02696 0.00009 0.00000 0.00052 0.00051 2.02748 R3 2.60115 -0.00097 0.00000 0.00565 0.00618 2.60733 R4 4.02959 -0.00132 0.00000 -0.06255 -0.06270 3.96689 R5 4.68783 0.00081 0.00000 0.00296 0.00259 4.69042 R6 4.57534 -0.00056 0.00000 -0.01636 -0.01660 4.55874 R7 5.01843 0.00166 0.00000 0.02893 0.02865 5.04708 R8 4.62667 0.00138 0.00000 0.02261 0.02212 4.64880 R9 4.65715 -0.00118 0.00000 -0.03819 -0.03830 4.61885 R10 5.10433 0.00206 0.00000 0.05090 0.05133 5.15566 R11 2.60311 -0.00107 0.00000 0.00504 0.00565 2.60876 R12 2.03249 -0.00003 0.00000 0.00004 0.00004 2.03253 R13 4.99042 0.00163 0.00000 0.03290 0.03256 5.02299 R14 4.99136 0.00266 0.00000 0.07452 0.07519 5.06655 R15 5.18255 0.00534 0.00000 0.11543 0.11539 5.29794 R16 4.99062 0.00189 0.00000 0.03948 0.03910 5.02972 R17 5.00661 0.00306 0.00000 0.08423 0.08481 5.09143 R18 2.02705 -0.00013 0.00000 0.00187 0.00212 2.02917 R19 2.02639 0.00005 0.00000 0.00065 0.00069 2.02708 R20 5.05732 0.00115 0.00000 0.01742 0.01711 5.07443 R21 4.02660 -0.00136 0.00000 -0.06143 -0.06158 3.96503 R22 4.68625 0.00089 0.00000 0.00515 0.00485 4.69110 R23 4.54990 -0.00033 0.00000 -0.00817 -0.00846 4.54144 R24 4.65822 0.00084 0.00000 0.00888 0.00847 4.66669 R25 5.16325 0.00172 0.00000 0.04187 0.04235 5.20560 R26 4.63567 -0.00094 0.00000 -0.03079 -0.03085 4.60482 R27 2.02720 -0.00013 0.00000 0.00175 0.00197 2.02917 R28 2.02581 0.00008 0.00000 0.00074 0.00079 2.02660 R29 2.60293 -0.00086 0.00000 0.00529 0.00575 2.60868 R30 2.60423 -0.00079 0.00000 0.00511 0.00541 2.60964 R31 2.03195 0.00002 0.00000 0.00009 0.00009 2.03204 R32 2.02699 -0.00012 0.00000 0.00188 0.00208 2.02907 R33 2.02506 0.00003 0.00000 0.00093 0.00098 2.02604 A1 2.03596 -0.00057 0.00000 -0.00999 -0.01130 2.02466 A2 2.10870 -0.00021 0.00000 -0.00630 -0.00869 2.10001 A3 1.40656 0.00130 0.00000 0.03876 0.03899 1.44555 A4 1.39547 0.00138 0.00000 0.04147 0.04178 1.43725 A5 2.17789 0.00101 0.00000 0.03959 0.03952 2.21741 A6 2.10578 -0.00007 0.00000 -0.00952 -0.01098 2.09480 A7 1.41923 0.00011 0.00000 0.01206 0.01223 1.43146 A8 2.10976 0.00004 0.00000 0.01179 0.01173 2.12149 A9 2.10640 0.00143 0.00000 0.03819 0.03822 2.14462 A10 0.76262 -0.00018 0.00000 -0.00105 -0.00133 0.76129 A11 0.85484 -0.00052 0.00000 -0.00341 -0.00370 0.85113 A12 0.86317 -0.00032 0.00000 -0.00352 -0.00391 0.85926 A13 2.13190 -0.00063 0.00000 -0.01156 -0.01365 2.11825 A14 2.06634 0.00007 0.00000 0.00016 0.00033 2.06667 A15 1.76856 -0.00168 0.00000 -0.03648 -0.03654 1.73203 A16 1.99370 -0.00203 0.00000 -0.04908 -0.04917 1.94453 A17 2.06722 0.00009 0.00000 0.00038 0.00059 2.06781 A18 1.78364 -0.00188 0.00000 -0.04085 -0.04089 1.74274 A19 1.99769 -0.00215 0.00000 -0.05145 -0.05157 1.94612 A20 1.82108 0.00074 0.00000 0.02428 0.02412 1.84521 A21 1.41236 0.00090 0.00000 0.02849 0.02850 1.44086 A22 2.07585 0.00023 0.00000 0.01481 0.01466 2.09051 A23 1.83868 0.00065 0.00000 0.02174 0.02158 1.86026 A24 1.43107 0.00084 0.00000 0.02628 0.02632 1.45739 A25 0.94785 -0.00089 0.00000 -0.00856 -0.00878 0.93907 A26 1.06544 -0.00098 0.00000 -0.01511 -0.01528 1.05015 A27 0.81444 -0.00086 0.00000 -0.01773 -0.01781 0.79664 A28 1.06702 -0.00098 0.00000 -0.01507 -0.01528 1.05174 A29 0.99190 -0.00102 0.00000 -0.01927 -0.01941 0.97249 A30 0.81319 -0.00088 0.00000 -0.01837 -0.01841 0.79478 A31 2.10478 -0.00027 0.00000 -0.00638 -0.00860 2.09618 A32 2.10730 -0.00005 0.00000 -0.00963 -0.01115 2.09614 A33 2.10676 0.00159 0.00000 0.04094 0.04097 2.14772 A34 2.03574 -0.00058 0.00000 -0.01037 -0.01163 2.02411 A35 2.19075 0.00082 0.00000 0.03310 0.03301 2.22376 A36 1.43948 0.00101 0.00000 0.02956 0.02980 1.46929 A37 1.39667 0.00117 0.00000 0.03597 0.03622 1.43289 A38 1.39505 0.00029 0.00000 0.01683 0.01696 1.41201 A39 2.09990 0.00017 0.00000 0.01475 0.01469 2.11459 A40 0.85021 -0.00045 0.00000 -0.00238 -0.00267 0.84754 A41 0.86034 -0.00028 0.00000 -0.00284 -0.00320 0.85713 A42 0.76490 -0.00022 0.00000 -0.00200 -0.00229 0.76261 A43 0.76138 -0.00017 0.00000 -0.00053 -0.00086 0.76052 A44 0.86260 -0.00058 0.00000 -0.00558 -0.00592 0.85668 A45 1.43498 0.00104 0.00000 0.02989 0.03011 1.46509 A46 1.37187 0.00045 0.00000 0.02346 0.02377 1.39563 A47 2.12681 0.00136 0.00000 0.03486 0.03477 2.16157 A48 0.85955 -0.00029 0.00000 -0.00180 -0.00216 0.85739 A49 1.43354 0.00107 0.00000 0.03120 0.03132 1.46486 A50 2.05413 0.00046 0.00000 0.02573 0.02579 2.07992 A51 2.21642 0.00068 0.00000 0.02888 0.02869 2.24511 A52 2.03545 -0.00057 0.00000 -0.01040 -0.01185 2.02360 A53 2.10728 -0.00027 0.00000 -0.00560 -0.00746 2.09982 A54 2.10707 -0.00003 0.00000 -0.01005 -0.01187 2.09520 A55 0.93816 -0.00086 0.00000 -0.00580 -0.00611 0.93205 A56 1.04478 -0.00085 0.00000 -0.00934 -0.00959 1.03518 A57 1.75575 -0.00162 0.00000 -0.03144 -0.03161 1.72413 A58 1.86727 0.00055 0.00000 0.01477 0.01472 1.88199 A59 0.80521 -0.00081 0.00000 -0.01509 -0.01521 0.79000 A60 1.04605 -0.00084 0.00000 -0.00929 -0.00958 1.03647 A61 0.96429 -0.00082 0.00000 -0.01133 -0.01158 0.95271 A62 1.95499 -0.00177 0.00000 -0.03848 -0.03870 1.91630 A63 1.46470 0.00069 0.00000 0.01826 0.01824 1.48294 A64 0.80112 -0.00079 0.00000 -0.01414 -0.01431 0.78681 A65 2.13175 -0.00001 0.00000 0.00421 0.00407 2.13582 A66 1.75479 -0.00170 0.00000 -0.03345 -0.03367 1.72113 A67 1.88242 0.00052 0.00000 0.01330 0.01326 1.89568 A68 1.96451 -0.00191 0.00000 -0.04215 -0.04236 1.92215 A69 1.48379 0.00063 0.00000 0.01581 0.01584 1.49963 A70 2.13000 -0.00071 0.00000 -0.01115 -0.01287 2.11713 A71 2.06811 0.00013 0.00000 0.00030 0.00033 2.06845 A72 2.06907 0.00015 0.00000 0.00063 0.00067 2.06974 A73 0.85960 -0.00059 0.00000 -0.00533 -0.00565 0.85395 A74 0.86191 -0.00036 0.00000 -0.00332 -0.00366 0.85825 A75 2.21690 0.00069 0.00000 0.02859 0.02842 2.24532 A76 0.76048 -0.00015 0.00000 -0.00023 -0.00050 0.75998 A77 2.14197 0.00120 0.00000 0.03078 0.03071 2.17268 A78 1.45268 0.00104 0.00000 0.02793 0.02821 1.48089 A79 1.34712 0.00060 0.00000 0.02788 0.02814 1.37525 A80 1.41847 0.00117 0.00000 0.03351 0.03362 1.45208 A81 2.04213 0.00058 0.00000 0.02892 0.02897 2.07110 A82 2.10455 -0.00030 0.00000 -0.00573 -0.00747 2.09708 A83 2.10622 -0.00003 0.00000 -0.00994 -0.01170 2.09452 A84 2.03664 -0.00057 0.00000 -0.01094 -0.01242 2.02422 D1 -3.11738 0.00029 0.00000 0.00040 0.00009 -3.11728 D2 -0.18022 -0.00238 0.00000 -0.06227 -0.06212 -0.24234 D3 -2.17916 -0.00206 0.00000 -0.06406 -0.06387 -2.24303 D4 -1.82073 -0.00229 0.00000 -0.06673 -0.06642 -1.88715 D5 0.30544 0.00396 0.00000 0.11039 0.10964 0.41508 D6 -3.04059 0.00129 0.00000 0.04772 0.04742 -2.99317 D7 1.24366 0.00161 0.00000 0.04593 0.04567 1.28933 D8 1.60208 0.00138 0.00000 0.04325 0.04313 1.64521 D9 -1.41352 0.00288 0.00000 0.07437 0.07424 -1.33929 D10 1.52364 0.00020 0.00000 0.01171 0.01202 1.53566 D11 -0.47530 0.00053 0.00000 0.00992 0.01027 -0.46503 D12 -0.11688 0.00029 0.00000 0.00724 0.00773 -0.10915 D13 2.54840 0.00042 0.00000 0.00517 0.00549 2.55389 D14 3.00916 0.00054 0.00000 0.00558 0.00594 3.01510 D15 2.12176 0.00092 0.00000 0.01912 0.01953 2.14129 D16 -1.98955 0.00053 0.00000 0.01059 0.01081 -1.97874 D17 3.06778 0.00008 0.00000 0.00202 0.00218 3.06996 D18 -2.75464 0.00021 0.00000 0.00243 0.00263 -2.75201 D19 2.64115 0.00059 0.00000 0.01597 0.01622 2.65737 D20 -1.47016 0.00020 0.00000 0.00744 0.00750 -1.46266 D21 2.04028 -0.00006 0.00000 0.00012 0.00033 2.04061 D22 2.50104 0.00006 0.00000 0.00053 0.00078 2.50182 D23 1.61364 0.00044 0.00000 0.01407 0.01438 1.62802 D24 -2.49767 0.00005 0.00000 0.00554 0.00565 -2.49202 D25 2.03465 0.00049 0.00000 0.01219 0.01200 2.04664 D26 3.11703 -0.00036 0.00000 -0.00410 -0.00378 3.11325 D27 -0.31660 -0.00408 0.00000 -0.11219 -0.11143 -0.42803 D28 1.37107 -0.00266 0.00000 -0.06869 -0.06843 1.30264 D29 0.17997 0.00232 0.00000 0.05862 0.05851 0.23848 D30 3.02953 -0.00140 0.00000 -0.04947 -0.04914 2.98039 D31 -1.56599 0.00002 0.00000 -0.00596 -0.00615 -1.57214 D32 2.16801 0.00198 0.00000 0.06063 0.06053 2.22854 D33 -1.26562 -0.00174 0.00000 -0.04746 -0.04712 -1.31274 D34 0.42205 -0.00032 0.00000 -0.00396 -0.00413 0.41792 D35 1.80005 0.00226 0.00000 0.06495 0.06454 1.86458 D36 -1.63358 -0.00146 0.00000 -0.04315 -0.04311 -1.67669 D37 0.05409 -0.00004 0.00000 0.00036 -0.00012 0.05397 D38 2.62765 0.00073 0.00000 0.01918 0.01947 2.64712 D39 1.60386 0.00055 0.00000 0.01634 0.01675 1.62061 D40 2.10866 0.00114 0.00000 0.02554 0.02593 2.13459 D41 -1.49253 0.00030 0.00000 0.01158 0.01158 -1.48094 D42 -2.51632 0.00012 0.00000 0.00875 0.00886 -2.50745 D43 -2.01152 0.00070 0.00000 0.01795 0.01804 -1.99348 D44 3.06652 0.00013 0.00000 0.00257 0.00277 3.06929 D45 2.04273 -0.00005 0.00000 -0.00026 0.00005 2.04278 D46 2.54753 0.00054 0.00000 0.00894 0.00923 2.55675 D47 -2.75262 0.00020 0.00000 0.00218 0.00237 -2.75025 D48 2.50678 0.00002 0.00000 -0.00065 -0.00035 2.50642 D49 3.01158 0.00061 0.00000 0.00855 0.00882 3.02040 D50 0.93555 -0.00051 0.00000 -0.02178 -0.02124 0.91430 D51 -2.43919 -0.00002 0.00000 0.00242 0.00244 -2.43675 D52 2.44353 -0.00001 0.00000 -0.00312 -0.00316 2.44037 D53 -3.11956 -0.00005 0.00000 -0.00214 -0.00218 -3.12174 D54 -1.74649 -0.00006 0.00000 0.00438 0.00445 -1.74204 D55 3.13623 -0.00004 0.00000 -0.00116 -0.00115 3.13508 D56 -2.42686 -0.00008 0.00000 -0.00018 -0.00017 -2.42703 D57 3.10929 0.00015 0.00000 0.00570 0.00571 3.11499 D58 1.70882 0.00016 0.00000 0.00016 0.00010 1.70893 D59 2.42892 0.00012 0.00000 0.00114 0.00108 2.43000 D60 -2.63636 -0.00075 0.00000 -0.01912 -0.01944 -2.65580 D61 -1.61351 -0.00051 0.00000 -0.01528 -0.01564 -1.62915 D62 -2.07126 -0.00116 0.00000 -0.02824 -0.02856 -2.09982 D63 1.48417 -0.00032 0.00000 -0.01158 -0.01165 1.47252 D64 2.50702 -0.00008 0.00000 -0.00774 -0.00784 2.49917 D65 2.04927 -0.00073 0.00000 -0.02071 -0.02076 2.02851 D66 -3.10887 -0.00001 0.00000 0.00202 0.00181 -3.10706 D67 -2.08602 0.00023 0.00000 0.00587 0.00562 -2.08041 D68 -2.54377 -0.00042 0.00000 -0.00710 -0.00730 -2.55107 D69 2.71006 -0.00012 0.00000 0.00156 0.00135 2.71141 D70 -2.55028 0.00012 0.00000 0.00540 0.00516 -2.54513 D71 -3.00803 -0.00053 0.00000 -0.00757 -0.00776 -3.01579 D72 -2.53704 -0.00043 0.00000 -0.00596 -0.00630 -2.54334 D73 -3.00246 -0.00051 0.00000 -0.00532 -0.00573 -3.00819 D74 -2.07575 -0.00108 0.00000 -0.02517 -0.02554 -2.10129 D75 2.03042 -0.00057 0.00000 -0.01407 -0.01429 2.01613 D76 -3.10887 0.00002 0.00000 0.00229 0.00215 -3.10671 D77 2.70890 -0.00007 0.00000 0.00294 0.00273 2.71163 D78 -2.64758 -0.00064 0.00000 -0.01691 -0.01709 -2.66466 D79 1.45859 -0.00013 0.00000 -0.00581 -0.00583 1.45276 D80 -2.07451 0.00007 0.00000 0.00205 0.00183 -2.07268 D81 -2.53993 -0.00002 0.00000 0.00270 0.00240 -2.53752 D82 -1.61322 -0.00058 0.00000 -0.01715 -0.01741 -1.63063 D83 2.49295 -0.00007 0.00000 -0.00605 -0.00615 2.48679 D84 1.99601 0.00068 0.00000 0.01884 0.01853 2.01454 D85 0.94617 -0.00042 0.00000 -0.01827 -0.01796 0.92821 D86 -0.46052 0.00043 0.00000 0.00861 0.00877 -0.45175 D87 -0.10587 0.00023 0.00000 0.00707 0.00735 -0.09852 D88 -1.36384 0.00250 0.00000 0.06290 0.06275 -1.30109 D89 1.58363 -0.00007 0.00000 0.00163 0.00184 1.58547 D90 -2.21643 -0.00178 0.00000 -0.05363 -0.05356 -2.26999 D91 -1.86177 -0.00198 0.00000 -0.05518 -0.05498 -1.91676 D92 -3.11975 0.00028 0.00000 0.00065 0.00042 -3.11933 D93 -0.17228 -0.00229 0.00000 -0.06062 -0.06049 -0.23277 D94 1.20912 0.00192 0.00000 0.05637 0.05598 1.26510 D95 1.56378 0.00172 0.00000 0.05483 0.05455 1.61833 D96 0.30580 0.00398 0.00000 0.11066 0.10995 0.41576 D97 -3.02991 0.00142 0.00000 0.04939 0.04904 -2.98087 D98 0.40921 -0.00031 0.00000 -0.00356 -0.00373 0.40547 D99 2.19881 0.00181 0.00000 0.05417 0.05405 2.25286 D100 -1.23630 -0.00187 0.00000 -0.05419 -0.05383 -1.29013 D101 0.04348 -0.00005 0.00000 0.00010 -0.00028 0.04320 D102 1.83308 0.00207 0.00000 0.05783 0.05751 1.89059 D103 -1.60203 -0.00161 0.00000 -0.05053 -0.05038 -1.65241 D104 1.33001 -0.00250 0.00000 -0.06148 -0.06129 1.26872 D105 3.11962 -0.00038 0.00000 -0.00375 -0.00351 3.11611 D106 -0.31550 -0.00406 0.00000 -0.11211 -0.11139 -0.42689 D107 -1.61736 0.00007 0.00000 -0.00014 -0.00030 -1.61765 D108 0.17225 0.00219 0.00000 0.05759 0.05749 0.22974 D109 3.02032 -0.00149 0.00000 -0.05077 -0.05040 2.96992 Item Value Threshold Converged? Maximum Force 0.005343 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.101025 0.001800 NO RMS Displacement 0.013198 0.001200 NO Predicted change in Energy=-7.150766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296945 1.397768 -0.287291 2 1 0 -1.220124 0.867917 -0.426844 3 1 0 -0.352732 2.466834 -0.358622 4 6 0 0.909875 0.755483 -0.473658 5 6 0 2.109717 1.407948 -0.272551 6 1 0 0.914013 -0.318337 -0.534818 7 1 0 3.036907 0.881123 -0.398242 8 1 0 2.161522 2.476230 -0.354662 9 6 0 -0.315327 1.342082 1.811077 10 1 0 -1.253080 1.843730 1.959385 11 1 0 -0.345898 0.270626 1.845016 12 6 0 0.873548 2.007066 2.034752 13 6 0 2.091150 1.390046 1.825493 14 1 0 0.850769 3.076537 2.144313 15 1 0 3.004591 1.932055 1.982875 16 1 0 2.165449 0.321427 1.870315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073535 0.000000 3 H 1.072895 1.820319 0.000000 4 C 1.379738 2.133478 2.129819 0.000000 5 C 2.406728 3.376874 2.681846 1.380498 0.000000 6 H 2.114877 2.444053 3.064778 1.075568 2.116259 7 H 3.375470 4.257147 3.742419 2.132074 1.073790 8 H 2.685457 3.745319 2.514274 2.131138 1.072684 9 C 2.099187 2.460036 2.444189 2.658050 3.197918 10 H 2.482061 2.578253 2.563600 3.432543 4.059538 11 H 2.412380 2.506467 3.111173 2.681101 3.436224 12 C 2.670801 3.426452 2.728257 2.803551 2.685275 13 C 3.188560 4.038586 3.449984 2.661612 2.098203 14 H 3.169891 3.972084 2.843385 3.499222 3.195367 15 H 4.042184 4.978689 4.127979 3.436090 2.482426 16 H 3.446325 4.127674 3.989005 2.694268 2.403229 6 7 8 9 10 6 H 0.000000 7 H 2.442137 0.000000 8 H 3.065671 1.820045 0.000000 9 C 3.125938 4.041168 3.480158 0.000000 10 H 3.948655 4.988888 4.173054 1.073791 0.000000 11 H 2.756423 4.104666 3.998803 1.072429 1.819537 12 C 3.465808 3.444898 2.754685 1.380455 2.134222 13 C 3.142498 2.469505 2.436765 2.406998 3.377519 14 H 4.325149 4.007946 2.885017 2.116403 2.445443 15 H 3.971594 2.602925 2.543810 3.376305 4.258651 16 H 2.785687 2.493802 3.097372 2.683187 3.743217 11 12 13 14 15 11 H 0.000000 12 C 2.130321 0.000000 13 C 2.681918 1.380963 0.000000 14 H 3.065082 1.075310 2.117651 0.000000 15 H 3.742342 2.132993 1.073739 2.444351 0.000000 16 H 2.511988 2.130123 1.072135 3.064978 1.819602 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 0.948101 -1.253418 -0.276266 2 1 0 1.147837 -2.196545 0.196063 3 1 0 0.763581 -1.286111 -1.332668 4 6 0 1.357087 -0.076802 0.317014 5 6 0 1.086815 1.149232 -0.257066 6 1 0 1.667915 -0.103752 1.346337 7 1 0 1.391869 2.053421 0.235285 8 1 0 0.919882 1.223231 -1.314095 9 6 0 -1.075684 -1.146727 0.270996 10 1 0 -1.397472 -2.060735 -0.191680 11 1 0 -0.859907 -1.202521 1.320010 12 6 0 -1.371486 0.070043 -0.310063 13 6 0 -0.945509 1.256684 0.253395 14 1 0 -1.729455 0.081198 -1.323979 15 1 0 -1.166014 2.191478 -0.226662 16 1 0 -0.734181 1.306263 1.303327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685887 4.0132576 2.4822994 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8010601387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614495992 A.U. after 12 cycles Convg = 0.9997D-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 0.000531561 -0.005370271 0.013398203 2 1 -0.000400414 0.000960880 -0.003981816 3 1 -0.000964912 -0.000686582 -0.003975649 4 6 0.000149795 0.001814667 -0.020554709 5 6 -0.001329107 -0.004704808 0.013610244 6 1 0.000085025 0.000093892 -0.001122224 7 1 0.000467335 0.001162243 -0.003405421 8 1 0.000801813 -0.000544581 -0.004127147 9 6 0.001199530 0.005674860 -0.013285071 10 1 -0.000326431 -0.001004993 0.003078937 11 1 -0.001169216 0.000420939 0.005513592 12 6 0.000150734 -0.001785237 0.018608722 13 6 -0.000850026 0.004839992 -0.013185039 14 1 0.000040989 -0.000019968 0.000516116 15 1 0.000499125 -0.001150976 0.003078300 16 1 0.001114199 0.000299943 0.005832963 ------------------------------------------------------------------- Cartesian Forces: Max 0.020554709 RMS 0.006050111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002959970 RMS 0.000755110 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 --- -0.02605 0.00299 0.00532 0.00649 0.00804 Eigenvalues --- 0.00810 0.00955 0.01013 0.01122 0.01193 Eigenvalues --- 0.01218 0.01223 0.01241 0.01265 0.01388 Eigenvalues --- 0.01514 0.01623 0.01963 0.02051 0.02615 Eigenvalues --- 0.03186 0.03484 0.03596 0.04686 0.05764 Eigenvalues --- 0.06141 0.06246 0.07267 0.18296 0.23037 Eigenvalues --- 0.23343 0.26454 0.26557 0.27838 0.28561 Eigenvalues --- 0.29283 0.31697 0.31891 0.32177 0.33705 Eigenvalues --- 0.39063 0.39118 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R22 1 0.30241 -0.30203 0.17984 -0.17606 -0.17570 R8 R9 R26 R6 R23 1 0.16463 0.15492 -0.15090 0.14687 -0.13788 RFO step: Lambda0=1.379537727D-07 Lambda=-6.55333170D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.01304229 RMS(Int)= 0.00064489 Iteration 2 RMS(Cart)= 0.00033701 RMS(Int)= 0.00052742 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00052742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02869 -0.00008 0.00000 0.00237 0.00275 2.03144 R2 2.02748 0.00009 0.00000 0.00123 0.00128 2.02876 R3 2.60733 -0.00011 0.00000 0.00861 0.00916 2.61649 R4 3.96689 -0.00112 0.00000 -0.07451 -0.07467 3.89222 R5 4.69042 0.00025 0.00000 -0.01009 -0.01037 4.68005 R6 4.55874 -0.00035 0.00000 -0.01781 -0.01803 4.54071 R7 5.04708 0.00093 0.00000 0.01589 0.01554 5.06262 R8 4.64880 0.00063 0.00000 0.01137 0.01091 4.65970 R9 4.61885 -0.00079 0.00000 -0.04557 -0.04560 4.57325 R10 5.15566 0.00137 0.00000 0.04809 0.04847 5.20413 R11 2.60876 -0.00015 0.00000 0.00807 0.00868 2.61744 R12 2.03253 -0.00003 0.00000 0.00023 0.00023 2.03276 R13 5.02299 0.00096 0.00000 0.02469 0.02420 5.04718 R14 5.06655 0.00190 0.00000 0.08425 0.08482 5.15136 R15 5.29794 0.00296 0.00000 0.09794 0.09789 5.39584 R16 5.02972 0.00110 0.00000 0.02865 0.02818 5.05790 R17 5.09143 0.00212 0.00000 0.08926 0.08975 5.18118 R18 2.02917 -0.00004 0.00000 0.00220 0.00250 2.03166 R19 2.02708 0.00007 0.00000 0.00145 0.00154 2.02862 R20 5.07443 0.00065 0.00000 0.00506 0.00474 5.07917 R21 3.96503 -0.00115 0.00000 -0.07291 -0.07306 3.89197 R22 4.69110 0.00030 0.00000 -0.00914 -0.00936 4.68175 R23 4.54144 -0.00020 0.00000 -0.00927 -0.00953 4.53191 R24 4.66669 0.00031 0.00000 -0.00074 -0.00112 4.66556 R25 5.20560 0.00117 0.00000 0.03678 0.03724 5.24284 R26 4.60482 -0.00066 0.00000 -0.03824 -0.03823 4.56659 R27 2.02917 -0.00002 0.00000 0.00202 0.00226 2.03143 R28 2.02660 0.00008 0.00000 0.00163 0.00182 2.02842 R29 2.60868 -0.00005 0.00000 0.00792 0.00837 2.61705 R30 2.60964 0.00006 0.00000 0.00785 0.00817 2.61781 R31 2.03204 0.00003 0.00000 0.00034 0.00034 2.03238 R32 2.02907 -0.00001 0.00000 0.00217 0.00238 2.03145 R33 2.02604 0.00006 0.00000 0.00198 0.00218 2.02822 A1 2.02466 -0.00044 0.00000 -0.01646 -0.01797 2.00669 A2 2.10001 -0.00010 0.00000 -0.00917 -0.01162 2.08839 A3 1.44555 0.00081 0.00000 0.03983 0.04002 1.48557 A4 1.43725 0.00092 0.00000 0.04009 0.04048 1.47773 A5 2.21741 0.00078 0.00000 0.04166 0.04165 2.25907 A6 2.09480 -0.00024 0.00000 -0.01153 -0.01305 2.08175 A7 1.43146 0.00018 0.00000 0.01095 0.01116 1.44262 A8 2.12149 0.00014 0.00000 0.01314 0.01305 2.13454 A9 2.14462 0.00090 0.00000 0.04015 0.04012 2.18474 A10 0.76129 -0.00010 0.00000 -0.00113 -0.00148 0.75982 A11 0.85113 -0.00017 0.00000 -0.00107 -0.00134 0.84979 A12 0.85926 -0.00013 0.00000 -0.00188 -0.00226 0.85700 A13 2.11825 -0.00028 0.00000 -0.01082 -0.01297 2.10529 A14 2.06667 -0.00004 0.00000 -0.00116 -0.00081 2.06586 A15 1.73203 -0.00087 0.00000 -0.03366 -0.03372 1.69831 A16 1.94453 -0.00114 0.00000 -0.04682 -0.04692 1.89761 A17 2.06781 -0.00004 0.00000 -0.00117 -0.00080 2.06701 A18 1.74274 -0.00099 0.00000 -0.03791 -0.03791 1.70483 A19 1.94612 -0.00121 0.00000 -0.04873 -0.04882 1.89730 A20 1.84521 0.00049 0.00000 0.02871 0.02846 1.87367 A21 1.44086 0.00060 0.00000 0.03319 0.03315 1.47401 A22 2.09051 0.00023 0.00000 0.02004 0.01981 2.11032 A23 1.86026 0.00042 0.00000 0.02517 0.02492 1.88518 A24 1.45739 0.00055 0.00000 0.02974 0.02976 1.48714 A25 0.93907 -0.00031 0.00000 -0.00521 -0.00544 0.93363 A26 1.05015 -0.00041 0.00000 -0.01132 -0.01153 1.03862 A27 0.79664 -0.00045 0.00000 -0.01610 -0.01621 0.78043 A28 1.05174 -0.00040 0.00000 -0.01164 -0.01187 1.03987 A29 0.97249 -0.00045 0.00000 -0.01502 -0.01517 0.95732 A30 0.79478 -0.00045 0.00000 -0.01619 -0.01628 0.77851 A31 2.09618 -0.00012 0.00000 -0.00862 -0.01092 2.08526 A32 2.09614 -0.00024 0.00000 -0.01179 -0.01330 2.08284 A33 2.14772 0.00099 0.00000 0.04165 0.04165 2.18937 A34 2.02411 -0.00045 0.00000 -0.01653 -0.01790 2.00621 A35 2.22376 0.00067 0.00000 0.03570 0.03566 2.25942 A36 1.46929 0.00061 0.00000 0.03023 0.03046 1.49975 A37 1.43289 0.00079 0.00000 0.03587 0.03616 1.46906 A38 1.41201 0.00029 0.00000 0.01618 0.01633 1.42834 A39 2.11459 0.00021 0.00000 0.01573 0.01564 2.13023 A40 0.84754 -0.00012 0.00000 0.00010 -0.00017 0.84737 A41 0.85713 -0.00010 0.00000 -0.00105 -0.00141 0.85573 A42 0.76261 -0.00011 0.00000 -0.00195 -0.00230 0.76032 A43 0.76052 -0.00010 0.00000 -0.00055 -0.00093 0.75959 A44 0.85668 -0.00022 0.00000 -0.00380 -0.00416 0.85252 A45 1.46509 0.00063 0.00000 0.02997 0.03018 1.49527 A46 1.39563 0.00043 0.00000 0.02626 0.02666 1.42229 A47 2.16157 0.00081 0.00000 0.03391 0.03373 2.19530 A48 0.85739 -0.00012 0.00000 -0.00035 -0.00071 0.85668 A49 1.46486 0.00069 0.00000 0.02767 0.02782 1.49268 A50 2.07992 0.00045 0.00000 0.03149 0.03157 2.11149 A51 2.24511 0.00054 0.00000 0.02881 0.02866 2.27377 A52 2.02360 -0.00045 0.00000 -0.01677 -0.01849 2.00510 A53 2.09982 -0.00014 0.00000 -0.00814 -0.00985 2.08997 A54 2.09520 -0.00020 0.00000 -0.01233 -0.01429 2.08092 A55 0.93205 -0.00029 0.00000 -0.00191 -0.00226 0.92979 A56 1.03518 -0.00032 0.00000 -0.00435 -0.00465 1.03054 A57 1.72413 -0.00083 0.00000 -0.02791 -0.02809 1.69604 A58 1.88199 0.00033 0.00000 0.01468 0.01459 1.89658 A59 0.79000 -0.00042 0.00000 -0.01286 -0.01301 0.77699 A60 1.03647 -0.00032 0.00000 -0.00452 -0.00485 1.03163 A61 0.95271 -0.00032 0.00000 -0.00548 -0.00576 0.94695 A62 1.91630 -0.00097 0.00000 -0.03392 -0.03414 1.88216 A63 1.48294 0.00041 0.00000 0.01748 0.01744 1.50038 A64 0.78681 -0.00041 0.00000 -0.01191 -0.01210 0.77470 A65 2.13582 0.00001 0.00000 0.00345 0.00326 2.13908 A66 1.72113 -0.00088 0.00000 -0.02909 -0.02933 1.69179 A67 1.89568 0.00030 0.00000 0.01206 0.01199 1.90767 A68 1.92215 -0.00104 0.00000 -0.03721 -0.03744 1.88471 A69 1.49963 0.00036 0.00000 0.01394 0.01395 1.51357 A70 2.11713 -0.00035 0.00000 -0.01013 -0.01182 2.10531 A71 2.06845 0.00000 0.00000 -0.00135 -0.00125 2.06720 A72 2.06974 0.00001 0.00000 -0.00140 -0.00132 2.06842 A73 0.85395 -0.00021 0.00000 -0.00329 -0.00365 0.85030 A74 0.85825 -0.00016 0.00000 -0.00156 -0.00190 0.85635 A75 2.24532 0.00054 0.00000 0.02778 0.02764 2.27296 A76 0.75998 -0.00008 0.00000 -0.00019 -0.00050 0.75948 A77 2.17268 0.00071 0.00000 0.02973 0.02959 2.20228 A78 1.48089 0.00060 0.00000 0.02636 0.02665 1.50754 A79 1.37525 0.00053 0.00000 0.03147 0.03178 1.40703 A80 1.45208 0.00075 0.00000 0.02992 0.03003 1.48211 A81 2.07110 0.00052 0.00000 0.03461 0.03469 2.10579 A82 2.09708 -0.00014 0.00000 -0.00790 -0.00948 2.08761 A83 2.09452 -0.00021 0.00000 -0.01179 -0.01364 2.08087 A84 2.02422 -0.00045 0.00000 -0.01741 -0.01908 2.00514 D1 -3.11728 0.00010 0.00000 0.00033 0.00021 -3.11708 D2 -0.24234 -0.00145 0.00000 -0.05616 -0.05591 -0.29825 D3 -2.24303 -0.00137 0.00000 -0.06368 -0.06333 -2.30636 D4 -1.88715 -0.00145 0.00000 -0.06507 -0.06474 -1.95189 D5 0.41508 0.00250 0.00000 0.11308 0.11231 0.52739 D6 -2.99317 0.00095 0.00000 0.05659 0.05620 -2.93697 D7 1.28933 0.00103 0.00000 0.04906 0.04877 1.33810 D8 1.64521 0.00095 0.00000 0.04767 0.04737 1.69258 D9 -1.33929 0.00181 0.00000 0.07831 0.07832 -1.26097 D10 1.53566 0.00025 0.00000 0.02182 0.02221 1.55786 D11 -0.46503 0.00033 0.00000 0.01429 0.01478 -0.45025 D12 -0.10915 0.00026 0.00000 0.01290 0.01338 -0.09578 D13 2.55389 0.00028 0.00000 0.00432 0.00461 2.55849 D14 3.01510 0.00031 0.00000 0.00389 0.00421 3.01931 D15 2.14129 0.00065 0.00000 0.01832 0.01870 2.16000 D16 -1.97874 0.00038 0.00000 0.00893 0.00914 -1.96960 D17 3.06996 0.00005 0.00000 0.00503 0.00511 3.07508 D18 -2.75201 0.00007 0.00000 0.00460 0.00472 -2.74729 D19 2.65737 0.00041 0.00000 0.01903 0.01921 2.67658 D20 -1.46266 0.00014 0.00000 0.00964 0.00964 -1.45302 D21 2.04061 0.00004 0.00000 0.00516 0.00542 2.04603 D22 2.50182 0.00006 0.00000 0.00474 0.00502 2.50684 D23 1.62802 0.00040 0.00000 0.01916 0.01951 1.64753 D24 -2.49202 0.00013 0.00000 0.00977 0.00995 -2.48207 D25 2.04664 0.00022 0.00000 0.00465 0.00451 2.05115 D26 3.11325 -0.00014 0.00000 -0.00348 -0.00332 3.10993 D27 -0.42803 -0.00256 0.00000 -0.11294 -0.11215 -0.54018 D28 1.30264 -0.00166 0.00000 -0.07067 -0.07052 1.23211 D29 0.23848 0.00141 0.00000 0.05305 0.05283 0.29131 D30 2.98039 -0.00100 0.00000 -0.05641 -0.05600 2.92438 D31 -1.57214 -0.00010 0.00000 -0.01414 -0.01437 -1.58651 D32 2.22854 0.00133 0.00000 0.06203 0.06178 2.29031 D33 -1.31274 -0.00108 0.00000 -0.04743 -0.04706 -1.35980 D34 0.41792 -0.00018 0.00000 -0.00515 -0.00543 0.41250 D35 1.86458 0.00144 0.00000 0.06532 0.06489 1.92947 D36 -1.67669 -0.00097 0.00000 -0.04414 -0.04395 -1.72064 D37 0.05397 -0.00007 0.00000 -0.00187 -0.00232 0.05165 D38 2.64712 0.00052 0.00000 0.02347 0.02375 2.67087 D39 1.62061 0.00049 0.00000 0.02222 0.02269 1.64330 D40 2.13459 0.00077 0.00000 0.02438 0.02472 2.15931 D41 -1.48094 0.00022 0.00000 0.01635 0.01636 -1.46459 D42 -2.50745 0.00019 0.00000 0.01510 0.01530 -2.49216 D43 -1.99348 0.00048 0.00000 0.01726 0.01733 -1.97615 D44 3.06929 0.00009 0.00000 0.00572 0.00588 3.07517 D45 2.04278 0.00006 0.00000 0.00447 0.00483 2.04760 D46 2.55675 0.00034 0.00000 0.00663 0.00685 2.56361 D47 -2.75025 0.00007 0.00000 0.00440 0.00449 -2.74576 D48 2.50642 0.00004 0.00000 0.00316 0.00343 2.50986 D49 3.02040 0.00033 0.00000 0.00532 0.00546 3.02586 D50 0.91430 -0.00030 0.00000 -0.01777 -0.01725 0.89706 D51 -2.43675 0.00007 0.00000 0.00545 0.00549 -2.43126 D52 2.44037 -0.00010 0.00000 -0.00642 -0.00651 2.43385 D53 -3.12174 -0.00005 0.00000 -0.00386 -0.00390 -3.12564 D54 -1.74204 0.00014 0.00000 0.01063 0.01078 -1.73126 D55 3.13508 -0.00003 0.00000 -0.00124 -0.00123 3.13385 D56 -2.42703 0.00002 0.00000 0.00132 0.00138 -2.42565 D57 3.11499 0.00011 0.00000 0.00785 0.00784 3.12284 D58 1.70893 -0.00006 0.00000 -0.00402 -0.00416 1.70476 D59 2.43000 -0.00001 0.00000 -0.00146 -0.00155 2.42845 D60 -2.65580 -0.00053 0.00000 -0.02291 -0.02317 -2.67897 D61 -1.62915 -0.00045 0.00000 -0.02081 -0.02117 -1.65032 D62 -2.09982 -0.00080 0.00000 -0.02966 -0.02989 -2.12971 D63 1.47252 -0.00024 0.00000 -0.01584 -0.01591 1.45661 D64 2.49917 -0.00017 0.00000 -0.01375 -0.01391 2.48527 D65 2.02851 -0.00052 0.00000 -0.02259 -0.02263 2.00588 D66 -3.10706 0.00002 0.00000 0.00158 0.00137 -3.10569 D67 -2.08041 0.00009 0.00000 0.00367 0.00337 -2.07704 D68 -2.55107 -0.00026 0.00000 -0.00517 -0.00535 -2.55643 D69 2.71141 0.00000 0.00000 0.00225 0.00212 2.71352 D70 -2.54513 0.00008 0.00000 0.00434 0.00412 -2.54101 D71 -3.01579 -0.00027 0.00000 -0.00450 -0.00461 -3.02040 D72 -2.54334 -0.00029 0.00000 -0.00549 -0.00583 -2.54917 D73 -3.00819 -0.00030 0.00000 -0.00404 -0.00443 -3.01261 D74 -2.10129 -0.00075 0.00000 -0.02659 -0.02691 -2.12820 D75 2.01613 -0.00043 0.00000 -0.01520 -0.01542 2.00071 D76 -3.10671 0.00004 0.00000 0.00188 0.00179 -3.10492 D77 2.71163 0.00004 0.00000 0.00333 0.00319 2.71482 D78 -2.66466 -0.00042 0.00000 -0.01921 -0.01929 -2.68395 D79 1.45276 -0.00010 0.00000 -0.00783 -0.00780 1.44496 D80 -2.07268 -0.00001 0.00000 -0.00040 -0.00066 -2.07334 D81 -2.53752 -0.00002 0.00000 0.00105 0.00074 -2.53679 D82 -1.63063 -0.00047 0.00000 -0.02150 -0.02175 -1.65238 D83 2.48679 -0.00015 0.00000 -0.01011 -0.01026 2.47653 D84 2.01454 0.00032 0.00000 0.01273 0.01243 2.02697 D85 0.92821 -0.00028 0.00000 -0.01544 -0.01520 0.91301 D86 -0.45175 0.00023 0.00000 0.01089 0.01111 -0.44065 D87 -0.09852 0.00017 0.00000 0.01063 0.01087 -0.08765 D88 -1.30109 0.00151 0.00000 0.06310 0.06302 -1.23807 D89 1.58547 0.00000 0.00000 0.00511 0.00535 1.59081 D90 -2.26999 -0.00118 0.00000 -0.05134 -0.05113 -2.32111 D91 -1.91676 -0.00124 0.00000 -0.05160 -0.05136 -1.96812 D92 -3.11933 0.00010 0.00000 0.00087 0.00079 -3.11854 D93 -0.23277 -0.00141 0.00000 -0.05712 -0.05689 -0.28966 D94 1.26510 0.00123 0.00000 0.06101 0.06057 1.32566 D95 1.61833 0.00117 0.00000 0.06075 0.06033 1.67866 D96 0.41576 0.00251 0.00000 0.11322 0.11248 0.52824 D97 -2.98087 0.00100 0.00000 0.05523 0.05481 -2.92606 D98 0.40547 -0.00014 0.00000 -0.00259 -0.00277 0.40271 D99 2.25286 0.00118 0.00000 0.05251 0.05228 2.30514 D100 -1.29013 -0.00119 0.00000 -0.05703 -0.05663 -1.34677 D101 0.04320 -0.00004 0.00000 0.00006 -0.00024 0.04296 D102 1.89059 0.00129 0.00000 0.05515 0.05480 1.94539 D103 -1.65241 -0.00109 0.00000 -0.05439 -0.05411 -1.70652 D104 1.26872 -0.00149 0.00000 -0.05889 -0.05873 1.20999 D105 3.11611 -0.00017 0.00000 -0.00380 -0.00369 3.11242 D106 -0.42689 -0.00255 0.00000 -0.11334 -0.11260 -0.53949 D107 -1.61765 0.00002 0.00000 -0.00087 -0.00103 -1.61868 D108 0.22974 0.00135 0.00000 0.05422 0.05401 0.28375 D109 2.96992 -0.00103 0.00000 -0.05532 -0.05489 2.91503 Item Value Threshold Converged? Maximum Force 0.002960 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.107226 0.001800 NO RMS Displacement 0.013101 0.001200 NO Predicted change in Energy=-3.990797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298437 1.384404 -0.267367 2 1 0 -1.218787 0.858977 -0.447615 3 1 0 -0.359326 2.451824 -0.364657 4 6 0 0.909768 0.750799 -0.503719 5 6 0 2.107581 1.398735 -0.250931 6 1 0 0.916017 -0.321281 -0.591560 7 1 0 3.034671 0.879127 -0.413337 8 1 0 2.161501 2.465451 -0.358657 9 6 0 -0.314199 1.354856 1.792035 10 1 0 -1.250191 1.852484 1.970597 11 1 0 -0.349794 0.284782 1.868478 12 6 0 0.875281 2.012563 2.057492 13 6 0 2.091908 1.398673 1.808551 14 1 0 0.854253 3.081297 2.175997 15 1 0 3.005128 1.934182 1.995307 16 1 0 2.168060 0.331661 1.895924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074992 0.000000 3 H 1.073572 1.811827 0.000000 4 C 1.384586 2.132040 2.126834 0.000000 5 C 2.406117 3.375611 2.684690 1.385092 0.000000 6 H 2.118812 2.443587 3.060734 1.075691 2.119979 7 H 3.374347 4.253643 3.740983 2.130692 1.075111 8 H 2.688548 3.743664 2.520870 2.127889 1.073497 9 C 2.059673 2.465807 2.420061 2.670855 3.168699 10 H 2.476573 2.614535 2.570265 3.464300 4.051630 11 H 2.402840 2.539515 3.111761 2.725984 3.430959 12 C 2.679023 3.462866 2.753909 2.855353 2.687781 13 C 3.165974 4.042556 3.441004 2.676526 2.059542 14 H 3.190323 4.014915 2.885123 3.551785 3.208087 15 H 4.041719 4.996538 4.142093 3.469303 2.477474 16 H 3.445534 4.152225 3.999125 2.741763 2.398185 6 7 8 9 10 6 H 0.000000 7 H 2.441606 0.000000 8 H 3.061266 1.811585 0.000000 9 C 3.162971 4.037933 3.462367 0.000000 10 H 3.997794 4.999060 4.176217 1.074988 0.000000 11 H 2.832203 4.124867 4.002755 1.073391 1.810754 12 C 3.530717 3.471691 2.774391 1.384886 2.133262 13 C 3.178285 2.468910 2.416537 2.406562 3.376659 14 H 4.386425 4.038368 2.917641 2.119742 2.445578 15 H 4.017883 2.629749 2.556385 3.375629 4.256175 16 H 2.860336 2.526543 3.104229 2.686881 3.742047 11 12 13 14 15 11 H 0.000000 12 C 2.126443 0.000000 13 C 2.684447 1.385285 0.000000 14 H 3.060195 1.075490 2.120856 0.000000 15 H 3.740603 2.132196 1.074997 2.444338 0.000000 16 H 2.518440 2.126690 1.073288 3.060233 1.810699 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 0.980055 -1.214005 -0.270235 2 1 0 1.263215 -2.145731 0.185082 3 1 0 0.809667 -1.260296 -1.329189 4 6 0 1.392950 -0.020618 0.297587 5 6 0 1.015645 1.191805 -0.255722 6 1 0 1.742600 -0.032663 1.314794 7 1 0 1.322351 2.107381 0.217052 8 1 0 0.858167 1.260070 -1.315409 9 6 0 -1.008249 -1.189700 0.266710 10 1 0 -1.325391 -2.114197 -0.180866 11 1 0 -0.819216 -1.240314 1.322112 12 6 0 -1.400429 0.014792 -0.293023 13 6 0 -0.980008 1.216656 0.252672 14 1 0 -1.779301 0.012615 -1.299567 15 1 0 -1.272121 2.141538 -0.210879 16 1 0 -0.799762 1.278017 1.308936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901995 4.0050633 2.4732460 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6686447340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618404331 A.U. after 13 cycles Convg = 0.2802D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086290 -0.002745391 0.005921347 2 1 -0.000158656 0.000644279 -0.001352975 3 1 -0.000757540 -0.000410538 -0.001743342 4 6 0.000122847 0.001723322 -0.007416531 5 6 -0.000226019 -0.002458229 0.005954466 6 1 0.000071291 0.000125200 -0.000897478 7 1 0.000242112 0.000817308 -0.001204618 8 1 0.000599418 -0.000333071 -0.001708389 9 6 0.000252648 0.002270089 -0.005871645 10 1 -0.000096376 -0.000425704 0.000989059 11 1 -0.000899732 0.000331430 0.002517320 12 6 0.000107585 -0.001102886 0.006691596 13 6 -0.000217270 0.001846503 -0.005833456 14 1 0.000051070 -0.000004132 0.000375077 15 1 0.000203976 -0.000564024 0.000994857 16 1 0.000790936 0.000285845 0.002584714 ------------------------------------------------------------------- Cartesian Forces: Max 0.007416531 RMS 0.002479425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001052105 RMS 0.000317139 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 --- -0.02588 0.00298 0.00534 0.00659 0.00797 Eigenvalues --- 0.00803 0.00952 0.01006 0.01118 0.01189 Eigenvalues --- 0.01207 0.01214 0.01232 0.01260 0.01459 Eigenvalues --- 0.01513 0.01605 0.01948 0.02040 0.02603 Eigenvalues --- 0.03150 0.03457 0.03559 0.04681 0.05679 Eigenvalues --- 0.06020 0.06147 0.07070 0.18136 0.22955 Eigenvalues --- 0.23269 0.26400 0.26499 0.27507 0.28471 Eigenvalues --- 0.29126 0.31583 0.31728 0.32015 0.33607 Eigenvalues --- 0.39061 0.39112 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R22 1 0.30522 -0.30486 0.18078 -0.17709 -0.17654 R8 R9 R26 R6 R23 1 0.16581 0.15539 -0.15130 0.14810 -0.13910 RFO step: Lambda0=1.106282583D-08 Lambda=-1.61384069D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00997774 RMS(Int)= 0.00030745 Iteration 2 RMS(Cart)= 0.00016608 RMS(Int)= 0.00024434 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03144 -0.00005 0.00000 0.00151 0.00171 2.03315 R2 2.02876 0.00004 0.00000 0.00131 0.00135 2.03011 R3 2.61649 0.00020 0.00000 0.00778 0.00811 2.62460 R4 3.89222 -0.00063 0.00000 -0.06248 -0.06252 3.82970 R5 4.68005 -0.00009 0.00000 -0.02446 -0.02444 4.65560 R6 4.54071 -0.00016 0.00000 -0.01544 -0.01553 4.52518 R7 5.06262 0.00031 0.00000 -0.00165 -0.00190 5.06072 R8 4.65970 0.00005 0.00000 -0.00686 -0.00703 4.65267 R9 4.57325 -0.00038 0.00000 -0.04309 -0.04304 4.53022 R10 5.20413 0.00062 0.00000 0.02961 0.02970 5.23384 R11 2.61744 0.00016 0.00000 0.00720 0.00753 2.62498 R12 2.03276 -0.00005 0.00000 0.00035 0.00035 2.03311 R13 5.04718 0.00033 0.00000 0.01078 0.01041 5.05760 R14 5.15136 0.00097 0.00000 0.07207 0.07215 5.22351 R15 5.39584 0.00093 0.00000 0.04885 0.04880 5.44463 R16 5.05790 0.00036 0.00000 0.00830 0.00805 5.06595 R17 5.18118 0.00099 0.00000 0.06427 0.06436 5.24554 R18 2.03166 -0.00002 0.00000 0.00147 0.00160 2.03327 R19 2.02862 0.00002 0.00000 0.00147 0.00151 2.03013 R20 5.07917 0.00021 0.00000 -0.01081 -0.01091 5.06826 R21 3.89197 -0.00064 0.00000 -0.06113 -0.06114 3.83083 R22 4.68175 -0.00007 0.00000 -0.02568 -0.02565 4.65609 R23 4.53191 -0.00010 0.00000 -0.00840 -0.00853 4.52338 R24 4.66556 -0.00005 0.00000 -0.01312 -0.01324 4.65232 R25 5.24284 0.00052 0.00000 0.01253 0.01268 5.25552 R26 4.56659 -0.00033 0.00000 -0.03806 -0.03800 4.52859 R27 2.03143 0.00004 0.00000 0.00123 0.00130 2.03273 R28 2.02842 0.00000 0.00000 0.00168 0.00189 2.03030 R29 2.61705 0.00027 0.00000 0.00703 0.00729 2.62434 R30 2.61781 0.00031 0.00000 0.00679 0.00697 2.62478 R31 2.03238 0.00004 0.00000 0.00051 0.00051 2.03289 R32 2.03145 0.00004 0.00000 0.00141 0.00146 2.03291 R33 2.02822 -0.00002 0.00000 0.00202 0.00224 2.03046 A1 2.00669 -0.00027 0.00000 -0.01682 -0.01755 1.98914 A2 2.08839 0.00005 0.00000 -0.00803 -0.00908 2.07931 A3 1.48557 0.00028 0.00000 0.02788 0.02785 1.51342 A4 1.47773 0.00036 0.00000 0.02151 0.02176 1.49949 A5 2.25907 0.00037 0.00000 0.02815 0.02816 2.28722 A6 2.08175 -0.00020 0.00000 -0.00749 -0.00816 2.07360 A7 1.44262 0.00011 0.00000 0.00076 0.00087 1.44349 A8 2.13454 0.00010 0.00000 0.00719 0.00699 2.14152 A9 2.18474 0.00037 0.00000 0.03112 0.03100 2.21574 A10 0.75982 -0.00004 0.00000 -0.00011 -0.00032 0.75950 A11 0.84979 0.00003 0.00000 0.00166 0.00160 0.85139 A12 0.85700 0.00000 0.00000 0.00099 0.00085 0.85785 A13 2.10529 0.00003 0.00000 -0.00458 -0.00574 2.09954 A14 2.06586 -0.00009 0.00000 -0.00185 -0.00148 2.06438 A15 1.69831 -0.00022 0.00000 -0.01986 -0.01991 1.67840 A16 1.89761 -0.00037 0.00000 -0.02965 -0.02969 1.86792 A17 2.06701 -0.00009 0.00000 -0.00225 -0.00192 2.06510 A18 1.70483 -0.00026 0.00000 -0.02353 -0.02345 1.68138 A19 1.89730 -0.00038 0.00000 -0.03020 -0.03020 1.86710 A20 1.87367 0.00022 0.00000 0.02784 0.02761 1.90128 A21 1.47401 0.00028 0.00000 0.03162 0.03154 1.50555 A22 2.11032 0.00014 0.00000 0.02213 0.02197 2.13229 A23 1.88518 0.00018 0.00000 0.02249 0.02229 1.90746 A24 1.48714 0.00025 0.00000 0.02576 0.02575 1.51290 A25 0.93363 0.00003 0.00000 -0.00040 -0.00049 0.93314 A26 1.03862 -0.00004 0.00000 -0.00345 -0.00356 1.03506 A27 0.78043 -0.00013 0.00000 -0.00945 -0.00950 0.77093 A28 1.03987 -0.00003 0.00000 -0.00422 -0.00433 1.03555 A29 0.95732 -0.00004 0.00000 -0.00461 -0.00467 0.95265 A30 0.77851 -0.00013 0.00000 -0.00867 -0.00872 0.76979 A31 2.08526 0.00004 0.00000 -0.00700 -0.00805 2.07722 A32 2.08284 -0.00020 0.00000 -0.00751 -0.00809 2.07475 A33 2.18937 0.00040 0.00000 0.02985 0.02981 2.21918 A34 2.00621 -0.00027 0.00000 -0.01633 -0.01688 1.98933 A35 2.25942 0.00034 0.00000 0.02536 0.02539 2.28480 A36 1.49975 0.00021 0.00000 0.01952 0.01958 1.51932 A37 1.46906 0.00034 0.00000 0.02223 0.02238 1.49144 A38 1.42834 0.00015 0.00000 0.00679 0.00682 1.43516 A39 2.13023 0.00012 0.00000 0.00894 0.00881 2.13904 A40 0.84737 0.00005 0.00000 0.00289 0.00282 0.85019 A41 0.85573 0.00000 0.00000 0.00185 0.00171 0.85744 A42 0.76032 -0.00005 0.00000 -0.00047 -0.00065 0.75967 A43 0.75959 -0.00005 0.00000 0.00041 0.00021 0.75979 A44 0.85252 0.00000 0.00000 -0.00091 -0.00104 0.85148 A45 1.49527 0.00021 0.00000 0.01962 0.01964 1.51491 A46 1.42229 0.00025 0.00000 0.01717 0.01742 1.43971 A47 2.19530 0.00030 0.00000 0.02285 0.02266 2.21796 A48 0.85668 -0.00002 0.00000 0.00173 0.00160 0.85828 A49 1.49268 0.00025 0.00000 0.00961 0.00971 1.50239 A50 2.11149 0.00027 0.00000 0.02636 0.02627 2.13776 A51 2.27377 0.00024 0.00000 0.01616 0.01607 2.28984 A52 2.00510 -0.00028 0.00000 -0.01649 -0.01739 1.98771 A53 2.08997 -0.00001 0.00000 -0.00781 -0.00832 2.08165 A54 2.08092 -0.00013 0.00000 -0.00778 -0.00874 2.07218 A55 0.92979 0.00002 0.00000 0.00280 0.00262 0.93242 A56 1.03054 0.00000 0.00000 0.00342 0.00326 1.03380 A57 1.69604 -0.00023 0.00000 -0.01549 -0.01557 1.68048 A58 1.89658 0.00012 0.00000 0.01007 0.01001 1.90659 A59 0.77699 -0.00013 0.00000 -0.00634 -0.00639 0.77059 A60 1.03163 0.00000 0.00000 0.00278 0.00262 1.03424 A61 0.94695 0.00001 0.00000 0.00447 0.00433 0.95128 A62 1.88216 -0.00029 0.00000 -0.01699 -0.01709 1.86507 A63 1.50038 0.00015 0.00000 0.01128 0.01124 1.51162 A64 0.77470 -0.00013 0.00000 -0.00514 -0.00523 0.76948 A65 2.13908 -0.00001 0.00000 0.00021 0.00009 2.13918 A66 1.69179 -0.00024 0.00000 -0.01444 -0.01458 1.67721 A67 1.90767 0.00010 0.00000 0.00513 0.00508 1.91276 A68 1.88471 -0.00032 0.00000 -0.01894 -0.01905 1.86566 A69 1.51357 0.00013 0.00000 0.00537 0.00535 1.51892 A70 2.10531 -0.00006 0.00000 -0.00404 -0.00483 2.10048 A71 2.06720 -0.00005 0.00000 -0.00277 -0.00267 2.06453 A72 2.06842 -0.00005 0.00000 -0.00340 -0.00334 2.06508 A73 0.85030 0.00000 0.00000 -0.00003 -0.00019 0.85011 A74 0.85635 -0.00004 0.00000 0.00153 0.00142 0.85777 A75 2.27296 0.00024 0.00000 0.01490 0.01485 2.28780 A76 0.75948 -0.00004 0.00000 0.00070 0.00055 0.76003 A77 2.20228 0.00026 0.00000 0.01887 0.01875 2.22103 A78 1.50754 0.00018 0.00000 0.01356 0.01367 1.52121 A79 1.40703 0.00031 0.00000 0.02399 0.02411 1.43114 A80 1.48211 0.00027 0.00000 0.01273 0.01276 1.49487 A81 2.10579 0.00030 0.00000 0.02930 0.02930 2.13508 A82 2.08761 -0.00001 0.00000 -0.00714 -0.00763 2.07998 A83 2.08087 -0.00015 0.00000 -0.00689 -0.00776 2.07312 A84 2.00514 -0.00027 0.00000 -0.01665 -0.01741 1.98774 D1 -3.11708 0.00003 0.00000 0.00548 0.00554 -3.11154 D2 -0.29825 -0.00052 0.00000 -0.02511 -0.02499 -0.32324 D3 -2.30636 -0.00056 0.00000 -0.03840 -0.03817 -2.34453 D4 -1.95189 -0.00058 0.00000 -0.03841 -0.03830 -1.99019 D5 0.52739 0.00105 0.00000 0.08135 0.08109 0.60848 D6 -2.93697 0.00049 0.00000 0.05076 0.05056 -2.88641 D7 1.33810 0.00045 0.00000 0.03747 0.03738 1.37548 D8 1.69258 0.00044 0.00000 0.03746 0.03725 1.72983 D9 -1.26097 0.00079 0.00000 0.06389 0.06412 -1.19684 D10 1.55786 0.00023 0.00000 0.03330 0.03359 1.59146 D11 -0.45025 0.00019 0.00000 0.02001 0.02042 -0.42984 D12 -0.09578 0.00018 0.00000 0.02001 0.02029 -0.07549 D13 2.55849 0.00014 0.00000 -0.00063 -0.00056 2.55794 D14 3.01931 0.00011 0.00000 -0.00198 -0.00188 3.01743 D15 2.16000 0.00031 0.00000 0.00702 0.00716 2.16716 D16 -1.96960 0.00019 0.00000 -0.00058 -0.00051 -1.97011 D17 3.07508 0.00003 0.00000 0.01079 0.01073 3.08580 D18 -2.74729 -0.00001 0.00000 0.00944 0.00940 -2.73789 D19 2.67658 0.00019 0.00000 0.01844 0.01844 2.69502 D20 -1.45302 0.00007 0.00000 0.01084 0.01077 -1.44225 D21 2.04603 0.00010 0.00000 0.01224 0.01237 2.05840 D22 2.50684 0.00007 0.00000 0.01089 0.01105 2.51789 D23 1.64753 0.00027 0.00000 0.01989 0.02009 1.66762 D24 -2.48207 0.00015 0.00000 0.01229 0.01242 -2.46965 D25 2.05115 -0.00001 0.00000 -0.00835 -0.00836 2.04279 D26 3.10993 -0.00004 0.00000 -0.00509 -0.00512 3.10481 D27 -0.54018 -0.00105 0.00000 -0.07663 -0.07636 -0.61654 D28 1.23211 -0.00071 0.00000 -0.05183 -0.05187 1.18025 D29 0.29131 0.00052 0.00000 0.02544 0.02534 0.31665 D30 2.92438 -0.00049 0.00000 -0.04610 -0.04589 2.87849 D31 -1.58651 -0.00015 0.00000 -0.02130 -0.02140 -1.60791 D32 2.29031 0.00057 0.00000 0.04262 0.04243 2.33275 D33 -1.35980 -0.00044 0.00000 -0.02893 -0.02880 -1.38860 D34 0.41250 -0.00010 0.00000 -0.00413 -0.00431 0.40818 D35 1.92947 0.00059 0.00000 0.04539 0.04518 1.97465 D36 -1.72064 -0.00041 0.00000 -0.02615 -0.02606 -1.74670 D37 0.05165 -0.00008 0.00000 -0.00135 -0.00157 0.05009 D38 2.67087 0.00028 0.00000 0.02320 0.02329 2.69416 D39 1.64330 0.00034 0.00000 0.02305 0.02329 1.66659 D40 2.15931 0.00035 0.00000 0.00986 0.00998 2.16928 D41 -1.46459 0.00013 0.00000 0.02001 0.02004 -1.44454 D42 -2.49216 0.00019 0.00000 0.01985 0.02005 -2.47211 D43 -1.97615 0.00020 0.00000 0.00666 0.00673 -1.96942 D44 3.07517 0.00005 0.00000 0.01119 0.01120 3.08637 D45 2.04760 0.00011 0.00000 0.01103 0.01120 2.05881 D46 2.56361 0.00012 0.00000 -0.00216 -0.00211 2.56149 D47 -2.74576 -0.00001 0.00000 0.00887 0.00881 -2.73695 D48 2.50986 0.00005 0.00000 0.00871 0.00881 2.51867 D49 3.02586 0.00006 0.00000 -0.00448 -0.00451 3.02135 D50 0.89706 -0.00005 0.00000 -0.00436 -0.00418 0.89288 D51 -2.43126 0.00011 0.00000 0.00806 0.00806 -2.42320 D52 2.43385 -0.00013 0.00000 -0.00947 -0.00955 2.42430 D53 -3.12564 -0.00004 0.00000 -0.00713 -0.00716 -3.13280 D54 -1.73126 0.00023 0.00000 0.01846 0.01856 -1.71270 D55 3.13385 -0.00001 0.00000 0.00093 0.00095 3.13479 D56 -2.42565 0.00008 0.00000 0.00327 0.00334 -2.42231 D57 3.12284 0.00007 0.00000 0.01025 0.01022 3.13306 D58 1.70476 -0.00017 0.00000 -0.00728 -0.00739 1.69737 D59 2.42845 -0.00008 0.00000 -0.00494 -0.00500 2.42345 D60 -2.67897 -0.00028 0.00000 -0.02077 -0.02076 -2.69973 D61 -1.65032 -0.00032 0.00000 -0.02053 -0.02060 -1.67092 D62 -2.12971 -0.00039 0.00000 -0.02131 -0.02129 -2.15100 D63 1.45661 -0.00014 0.00000 -0.01755 -0.01760 1.43902 D64 2.48527 -0.00018 0.00000 -0.01731 -0.01743 2.46783 D65 2.00588 -0.00025 0.00000 -0.01809 -0.01813 1.98775 D66 -3.10569 0.00001 0.00000 0.00179 0.00169 -3.10400 D67 -2.07704 -0.00003 0.00000 0.00203 0.00185 -2.07518 D68 -2.55643 -0.00010 0.00000 0.00125 0.00116 -2.55527 D69 2.71352 0.00006 0.00000 0.00431 0.00431 2.71783 D70 -2.54101 0.00002 0.00000 0.00454 0.00447 -2.53654 D71 -3.02040 -0.00004 0.00000 0.00377 0.00378 -3.01662 D72 -2.54917 -0.00016 0.00000 -0.00196 -0.00214 -2.55131 D73 -3.01261 -0.00012 0.00000 0.00050 0.00030 -3.01231 D74 -2.12820 -0.00038 0.00000 -0.02021 -0.02028 -2.14848 D75 2.00071 -0.00024 0.00000 -0.01181 -0.01191 1.98880 D76 -3.10492 0.00003 0.00000 0.00172 0.00170 -3.10322 D77 2.71482 0.00007 0.00000 0.00417 0.00414 2.71896 D78 -2.68395 -0.00019 0.00000 -0.01653 -0.01644 -2.70039 D79 1.44496 -0.00006 0.00000 -0.00813 -0.00806 1.43689 D80 -2.07334 -0.00007 0.00000 -0.00129 -0.00144 -2.07479 D81 -2.53679 -0.00003 0.00000 0.00116 0.00099 -2.53579 D82 -1.65238 -0.00029 0.00000 -0.01954 -0.01958 -1.67196 D83 2.47653 -0.00015 0.00000 -0.01114 -0.01121 2.46532 D84 2.02697 0.00001 0.00000 0.00258 0.00245 2.02942 D85 0.91301 -0.00010 0.00000 -0.00737 -0.00734 0.90567 D86 -0.44065 0.00008 0.00000 0.01415 0.01429 -0.42636 D87 -0.08765 0.00007 0.00000 0.01523 0.01531 -0.07234 D88 -1.23807 0.00059 0.00000 0.04694 0.04698 -1.19109 D89 1.59081 0.00002 0.00000 0.00962 0.00975 1.60056 D90 -2.32111 -0.00047 0.00000 -0.02665 -0.02648 -2.34760 D91 -1.96812 -0.00048 0.00000 -0.02557 -0.02545 -1.99358 D92 -3.11854 0.00004 0.00000 0.00614 0.00621 -3.11233 D93 -0.28966 -0.00053 0.00000 -0.03117 -0.03102 -0.32068 D94 1.32566 0.00054 0.00000 0.04831 0.04816 1.37382 D95 1.67866 0.00053 0.00000 0.04939 0.04919 1.72785 D96 0.52824 0.00105 0.00000 0.08110 0.08085 0.60909 D97 -2.92606 0.00048 0.00000 0.04378 0.04362 -2.88244 D98 0.40271 -0.00001 0.00000 0.00163 0.00158 0.40429 D99 2.30514 0.00048 0.00000 0.03120 0.03104 2.33618 D100 -1.34677 -0.00051 0.00000 -0.03990 -0.03977 -1.38654 D101 0.04296 0.00001 0.00000 0.00361 0.00353 0.04649 D102 1.94539 0.00050 0.00000 0.03317 0.03299 1.97838 D103 -1.70652 -0.00048 0.00000 -0.03793 -0.03782 -1.74434 D104 1.20999 -0.00055 0.00000 -0.03610 -0.03602 1.17397 D105 3.11242 -0.00006 0.00000 -0.00653 -0.00656 3.10586 D106 -0.53949 -0.00105 0.00000 -0.07763 -0.07737 -0.61686 D107 -1.61868 0.00002 0.00000 0.00113 0.00110 -1.61758 D108 0.28375 0.00051 0.00000 0.03070 0.03056 0.31431 D109 2.91503 -0.00048 0.00000 -0.04040 -0.04025 2.87478 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.087274 0.001800 NO RMS Displacement 0.009979 0.001200 NO Predicted change in Energy=-9.097123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301209 1.372884 -0.249649 2 1 0 -1.217162 0.847185 -0.455129 3 1 0 -0.374119 2.438410 -0.365561 4 6 0 0.910753 0.751451 -0.521598 5 6 0 2.107988 1.393793 -0.232522 6 1 0 0.920428 -0.318095 -0.637743 7 1 0 3.034499 0.879811 -0.419842 8 1 0 2.167519 2.459500 -0.354342 9 6 0 -0.315741 1.364372 1.776872 10 1 0 -1.247787 1.865050 1.970999 11 1 0 -0.363771 0.296898 1.888705 12 6 0 0.877067 2.013059 2.068457 13 6 0 2.093696 1.401451 1.794599 14 1 0 0.859365 3.081566 2.191892 15 1 0 3.005922 1.934383 1.997338 16 1 0 2.175986 0.336816 1.914064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 H 1.074289 1.802981 0.000000 4 C 1.388879 2.131105 2.126282 0.000000 5 C 2.409349 3.377123 2.696253 1.389079 0.000000 6 H 2.121891 2.441417 3.057492 1.075878 2.122514 7 H 3.376246 4.251933 3.748447 2.130054 1.075959 8 H 2.699317 3.750438 2.541750 2.127173 1.074297 9 C 2.026592 2.462087 2.397287 2.676364 3.148491 10 H 2.463639 2.631175 2.559599 3.480293 4.042130 11 H 2.394623 2.554339 3.109323 2.764162 3.436914 12 C 2.678017 3.480451 2.769627 2.881176 2.682008 13 C 3.148863 4.041073 3.439722 2.680788 2.027186 14 H 3.198070 4.038705 2.911305 3.577025 3.207090 15 H 4.037493 5.003102 4.154758 3.483403 2.463899 16 H 3.448418 4.169773 4.014526 2.775822 2.393670 6 7 8 9 10 6 H 0.000000 7 H 2.439623 0.000000 8 H 3.057873 1.803153 0.000000 9 C 3.192049 4.035401 3.450791 0.000000 10 H 4.033958 5.002479 4.174313 1.075674 0.000000 11 H 2.900056 4.149388 4.014416 1.074390 1.802043 12 C 3.572069 3.482872 2.781102 1.388742 2.132231 13 C 3.201513 2.461904 2.396427 2.409788 3.378099 14 H 4.423603 4.049703 2.929427 2.121761 2.443111 15 H 4.045565 2.637366 2.551287 3.377419 4.254356 16 H 2.918400 2.545390 3.106690 2.698777 3.749795 11 12 13 14 15 11 H 0.000000 12 C 2.125370 0.000000 13 C 2.695930 1.388974 0.000000 14 H 3.056527 1.075759 2.122311 0.000000 15 H 3.748065 2.131496 1.075767 2.441637 0.000000 16 H 2.540198 2.126221 1.074473 3.056850 1.802207 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 0.981336 -1.202501 -0.262077 2 1 0 1.305994 -2.125612 0.185152 3 1 0 0.822101 -1.263716 -1.322734 4 6 0 1.412354 0.000648 0.281653 5 6 0 0.979555 1.206835 -0.254386 6 1 0 1.796516 -0.002709 1.286601 7 1 0 1.299042 2.126273 0.204144 8 1 0 0.827093 1.278019 -1.315425 9 6 0 -0.976567 -1.205817 0.261067 10 1 0 -1.299303 -2.130906 -0.182922 11 1 0 -0.813901 -1.265578 1.321389 12 6 0 -1.413442 -0.003970 -0.280514 13 6 0 -0.983034 1.203949 0.253274 14 1 0 -1.804457 -0.008611 -1.282683 15 1 0 -1.306911 2.123402 -0.201684 16 1 0 -0.827385 1.274573 1.314065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959785 4.0206395 2.4706479 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6944731136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619293666 A.U. after 12 cycles Convg = 0.7936D-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 -0.000124146 -0.000377770 0.000562871 2 1 -0.000031437 0.000024550 0.000154167 3 1 -0.000228753 -0.000178868 -0.000243409 4 6 0.000098475 0.000957145 -0.000003208 5 6 0.000085300 -0.000506861 0.000502303 6 1 0.000042156 0.000137242 -0.000282252 7 1 0.000081994 0.000201018 0.000071482 8 1 0.000108546 -0.000179256 -0.000164656 9 6 0.000014328 -0.000376511 -0.000579105 10 1 -0.000017857 0.000281378 -0.000132249 11 1 -0.000286316 0.000202285 0.000273010 12 6 0.000158106 -0.000220881 0.000140736 13 6 -0.000103892 -0.000354288 -0.000527813 14 1 0.000027673 0.000000021 0.000107866 15 1 0.000023487 0.000130990 -0.000077241 16 1 0.000152335 0.000259806 0.000197499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957145 RMS 0.000279723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171548 RMS 0.000055141 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 --- -0.02575 0.00293 0.00538 0.00665 0.00775 Eigenvalues --- 0.00799 0.00950 0.00968 0.01113 0.01183 Eigenvalues --- 0.01199 0.01208 0.01224 0.01257 0.01490 Eigenvalues --- 0.01562 0.01591 0.01937 0.02031 0.02608 Eigenvalues --- 0.03125 0.03438 0.03534 0.04655 0.05611 Eigenvalues --- 0.05927 0.06070 0.06922 0.18010 0.22884 Eigenvalues --- 0.23207 0.26344 0.26448 0.27253 0.28395 Eigenvalues --- 0.28994 0.31503 0.31607 0.31888 0.33529 Eigenvalues --- 0.39059 0.39109 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R22 1 -0.30765 0.30620 -0.18141 0.17757 0.17664 R8 R9 R26 R6 R23 1 -0.16656 -0.15617 0.15120 -0.14963 0.14019 RFO step: Lambda0=4.727149421D-08 Lambda=-4.55699754D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00314310 RMS(Int)= 0.00001888 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00001230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 0.00002 0.00000 -0.00009 -0.00007 2.03308 R2 2.03011 -0.00007 0.00000 0.00004 0.00004 2.03015 R3 2.62460 0.00004 0.00000 0.00077 0.00079 2.62540 R4 3.82970 -0.00011 0.00000 -0.01023 -0.01023 3.81947 R5 4.65560 -0.00007 0.00000 -0.00944 -0.00942 4.64618 R6 4.52518 -0.00004 0.00000 -0.00332 -0.00332 4.52186 R7 5.06072 -0.00001 0.00000 -0.00191 -0.00193 5.05878 R8 4.65267 -0.00011 0.00000 -0.00752 -0.00752 4.64515 R9 4.53022 -0.00004 0.00000 -0.00737 -0.00736 4.52285 R10 5.23384 0.00009 0.00000 0.01012 0.01011 5.24394 R11 2.62498 -0.00002 0.00000 0.00045 0.00046 2.62544 R12 2.03311 -0.00011 0.00000 0.00001 0.00001 2.03313 R13 5.05760 -0.00005 0.00000 0.00006 0.00003 5.05762 R14 5.22351 0.00015 0.00000 0.01804 0.01802 5.24153 R15 5.44463 -0.00011 0.00000 -0.00193 -0.00194 5.44270 R16 5.06595 -0.00007 0.00000 -0.00469 -0.00469 5.06126 R17 5.24554 0.00007 0.00000 0.00533 0.00532 5.25086 R18 2.03327 -0.00001 0.00000 0.00000 0.00000 2.03327 R19 2.03013 -0.00009 0.00000 0.00006 0.00005 2.03018 R20 5.06826 -0.00002 0.00000 -0.00624 -0.00624 5.06202 R21 3.83083 -0.00008 0.00000 -0.00999 -0.00998 3.82084 R22 4.65609 -0.00005 0.00000 -0.00952 -0.00951 4.64658 R23 4.52338 -0.00005 0.00000 -0.00138 -0.00138 4.52200 R24 4.65232 -0.00007 0.00000 -0.00710 -0.00709 4.64523 R25 5.25552 0.00002 0.00000 -0.00299 -0.00299 5.25254 R26 4.52859 -0.00004 0.00000 -0.00586 -0.00585 4.52274 R27 2.03273 0.00013 0.00000 0.00017 0.00017 2.03290 R28 2.03030 -0.00011 0.00000 0.00003 0.00005 2.03035 R29 2.62434 0.00014 0.00000 0.00117 0.00120 2.62555 R30 2.62478 0.00007 0.00000 0.00084 0.00085 2.62563 R31 2.03289 0.00001 0.00000 0.00017 0.00017 2.03306 R32 2.03291 0.00008 0.00000 0.00026 0.00025 2.03316 R33 2.03046 -0.00017 0.00000 -0.00004 -0.00003 2.03042 A1 1.98914 -0.00005 0.00000 -0.00316 -0.00318 1.98595 A2 2.07931 0.00008 0.00000 -0.00056 -0.00056 2.07874 A3 1.51342 -0.00003 0.00000 0.00419 0.00420 1.51762 A4 1.49949 -0.00001 0.00000 -0.00349 -0.00347 1.49601 A5 2.28722 0.00002 0.00000 0.00105 0.00103 2.28825 A6 2.07360 -0.00006 0.00000 0.00007 0.00008 2.07367 A7 1.44349 0.00001 0.00000 -0.00439 -0.00438 1.43911 A8 2.14152 0.00002 0.00000 0.00035 0.00030 2.14182 A9 2.21574 0.00005 0.00000 0.00519 0.00514 2.22088 A10 0.75950 0.00000 0.00000 0.00065 0.00064 0.76014 A11 0.85139 0.00006 0.00000 0.00046 0.00047 0.85186 A12 0.85785 0.00002 0.00000 0.00109 0.00110 0.85896 A13 2.09954 0.00013 0.00000 0.00305 0.00302 2.10256 A14 2.06438 -0.00006 0.00000 -0.00139 -0.00137 2.06301 A15 1.67840 0.00006 0.00000 0.00032 0.00031 1.67871 A16 1.86792 0.00001 0.00000 -0.00152 -0.00153 1.86639 A17 2.06510 -0.00007 0.00000 -0.00187 -0.00186 2.06324 A18 1.68138 0.00007 0.00000 -0.00138 -0.00137 1.68001 A19 1.86710 0.00004 0.00000 -0.00097 -0.00097 1.86613 A20 1.90128 0.00000 0.00000 0.00656 0.00655 1.90783 A21 1.50555 0.00003 0.00000 0.00749 0.00749 1.51304 A22 2.13229 0.00002 0.00000 0.00471 0.00470 2.13699 A23 1.90746 0.00000 0.00000 0.00270 0.00269 1.91015 A24 1.51290 0.00003 0.00000 0.00297 0.00297 1.51587 A25 0.93314 0.00006 0.00000 0.00139 0.00139 0.93453 A26 1.03506 0.00003 0.00000 0.00194 0.00194 1.03700 A27 0.77093 0.00001 0.00000 -0.00049 -0.00049 0.77045 A28 1.03555 0.00004 0.00000 0.00149 0.00149 1.03704 A29 0.95265 0.00005 0.00000 0.00284 0.00284 0.95549 A30 0.76979 -0.00001 0.00000 0.00027 0.00027 0.77005 A31 2.07722 0.00009 0.00000 0.00042 0.00041 2.07763 A32 2.07475 -0.00008 0.00000 -0.00027 -0.00027 2.07447 A33 2.21918 0.00003 0.00000 0.00289 0.00289 2.22207 A34 1.98933 -0.00005 0.00000 -0.00289 -0.00289 1.98643 A35 2.28480 0.00002 0.00000 0.00202 0.00202 2.28682 A36 1.51932 -0.00002 0.00000 0.00058 0.00058 1.51991 A37 1.49144 0.00003 0.00000 0.00075 0.00075 1.49219 A38 1.43516 0.00003 0.00000 0.00020 0.00020 1.43536 A39 2.13904 0.00000 0.00000 0.00146 0.00146 2.14050 A40 0.85019 0.00004 0.00000 0.00106 0.00106 0.85125 A41 0.85744 -0.00001 0.00000 0.00138 0.00139 0.85882 A42 0.75967 -0.00002 0.00000 0.00057 0.00056 0.76023 A43 0.75979 -0.00001 0.00000 0.00046 0.00046 0.76026 A44 0.85148 0.00005 0.00000 0.00055 0.00056 0.85204 A45 1.51491 -0.00003 0.00000 0.00322 0.00324 1.51815 A46 1.43971 0.00004 0.00000 -0.00147 -0.00146 1.43825 A47 2.21796 0.00001 0.00000 0.00369 0.00366 2.22162 A48 0.85828 -0.00001 0.00000 0.00070 0.00071 0.85899 A49 1.50239 -0.00004 0.00000 -0.00550 -0.00548 1.49691 A50 2.13776 0.00005 0.00000 0.00328 0.00323 2.14099 A51 2.28984 -0.00001 0.00000 -0.00068 -0.00071 2.28912 A52 1.98771 -0.00005 0.00000 -0.00212 -0.00213 1.98558 A53 2.08165 0.00000 0.00000 -0.00278 -0.00278 2.07887 A54 2.07218 0.00002 0.00000 0.00139 0.00139 2.07357 A55 0.93242 0.00004 0.00000 0.00193 0.00193 0.93434 A56 1.03380 0.00003 0.00000 0.00287 0.00287 1.03667 A57 1.68048 0.00002 0.00000 -0.00082 -0.00082 1.67965 A58 1.90659 -0.00001 0.00000 0.00201 0.00201 1.90860 A59 0.77059 -0.00001 0.00000 -0.00035 -0.00034 0.77025 A60 1.03424 0.00003 0.00000 0.00247 0.00247 1.03671 A61 0.95128 0.00004 0.00000 0.00387 0.00387 0.95515 A62 1.86507 0.00001 0.00000 0.00050 0.00049 1.86557 A63 1.51162 0.00001 0.00000 0.00239 0.00240 1.51402 A64 0.76948 -0.00003 0.00000 0.00039 0.00039 0.76987 A65 2.13918 -0.00003 0.00000 -0.00125 -0.00126 2.13792 A66 1.67721 0.00002 0.00000 0.00100 0.00099 1.67820 A67 1.91276 -0.00001 0.00000 -0.00187 -0.00187 1.91088 A68 1.86566 -0.00001 0.00000 0.00002 0.00001 1.86567 A69 1.51892 0.00001 0.00000 -0.00216 -0.00216 1.51676 A70 2.10048 0.00002 0.00000 0.00187 0.00185 2.10233 A71 2.06453 -0.00001 0.00000 -0.00133 -0.00132 2.06321 A72 2.06508 -0.00001 0.00000 -0.00180 -0.00180 2.06328 A73 0.85011 0.00003 0.00000 0.00126 0.00126 0.85137 A74 0.85777 -0.00003 0.00000 0.00101 0.00101 0.85878 A75 2.28780 -0.00002 0.00000 -0.00002 -0.00002 2.28778 A76 0.76003 -0.00002 0.00000 0.00040 0.00039 0.76043 A77 2.22103 0.00001 0.00000 0.00160 0.00159 2.22262 A78 1.52121 -0.00003 0.00000 -0.00063 -0.00063 1.52058 A79 1.43114 0.00006 0.00000 0.00341 0.00341 1.43455 A80 1.49487 -0.00001 0.00000 -0.00159 -0.00159 1.49329 A81 2.13508 0.00004 0.00000 0.00474 0.00474 2.13982 A82 2.07998 0.00000 0.00000 -0.00216 -0.00216 2.07782 A83 2.07312 0.00000 0.00000 0.00135 0.00134 2.07445 A84 1.98774 -0.00003 0.00000 -0.00187 -0.00188 1.98586 D1 -3.11154 0.00003 0.00000 0.00582 0.00584 -3.10570 D2 -0.32324 0.00002 0.00000 0.00476 0.00476 -0.31848 D3 -2.34453 0.00001 0.00000 0.00185 0.00187 -2.34267 D4 -1.99019 0.00000 0.00000 0.00259 0.00259 -1.98760 D5 0.60848 0.00011 0.00000 0.01364 0.01366 0.62213 D6 -2.88641 0.00009 0.00000 0.01258 0.01258 -2.87383 D7 1.37548 0.00008 0.00000 0.00967 0.00968 1.38516 D8 1.72983 0.00007 0.00000 0.01041 0.01041 1.74024 D9 -1.19684 0.00011 0.00000 0.01610 0.01614 -1.18070 D10 1.59146 0.00010 0.00000 0.01504 0.01506 1.60652 D11 -0.42984 0.00009 0.00000 0.01213 0.01216 -0.41767 D12 -0.07549 0.00007 0.00000 0.01287 0.01289 -0.06260 D13 2.55794 0.00000 0.00000 -0.00421 -0.00421 2.55373 D14 3.01743 -0.00002 0.00000 -0.00486 -0.00486 3.01257 D15 2.16716 0.00001 0.00000 -0.00585 -0.00584 2.16131 D16 -1.97011 0.00000 0.00000 -0.00754 -0.00754 -1.97765 D17 3.08580 0.00003 0.00000 0.00853 0.00851 3.09432 D18 -2.73789 0.00000 0.00000 0.00787 0.00786 -2.73003 D19 2.69502 0.00003 0.00000 0.00688 0.00688 2.70190 D20 -1.44225 0.00003 0.00000 0.00519 0.00518 -1.43707 D21 2.05840 0.00007 0.00000 0.00838 0.00838 2.06678 D22 2.51789 0.00004 0.00000 0.00772 0.00772 2.52562 D23 1.66762 0.00007 0.00000 0.00673 0.00674 1.67436 D24 -2.46965 0.00006 0.00000 0.00505 0.00505 -2.46460 D25 2.04279 -0.00004 0.00000 -0.00883 -0.00882 2.03397 D26 3.10481 -0.00002 0.00000 -0.00254 -0.00255 3.10226 D27 -0.61654 -0.00009 0.00000 -0.00857 -0.00857 -0.62511 D28 1.18025 -0.00010 0.00000 -0.00638 -0.00639 1.17386 D29 0.31665 -0.00001 0.00000 -0.00158 -0.00157 0.31508 D30 2.87849 -0.00008 0.00000 -0.00760 -0.00759 2.87090 D31 -1.60791 -0.00009 0.00000 -0.00541 -0.00541 -1.61332 D32 2.33275 0.00001 0.00000 0.00468 0.00467 2.33742 D33 -1.38860 -0.00006 0.00000 -0.00135 -0.00135 -1.38995 D34 0.40818 -0.00007 0.00000 0.00084 0.00084 0.40902 D35 1.97465 0.00003 0.00000 0.00612 0.00612 1.98078 D36 -1.74670 -0.00005 0.00000 0.00010 0.00010 -1.74659 D37 0.05009 -0.00005 0.00000 0.00228 0.00229 0.05237 D38 2.69416 0.00009 0.00000 0.00787 0.00786 2.70202 D39 1.66659 0.00012 0.00000 0.00783 0.00783 1.67443 D40 2.16928 0.00000 0.00000 -0.00748 -0.00747 2.16181 D41 -1.44454 0.00005 0.00000 0.00745 0.00745 -1.43709 D42 -2.47211 0.00008 0.00000 0.00741 0.00742 -2.46469 D43 -1.96942 -0.00005 0.00000 -0.00790 -0.00788 -1.97730 D44 3.08637 0.00004 0.00000 0.00828 0.00826 3.09463 D45 2.05881 0.00007 0.00000 0.00823 0.00823 2.06704 D46 2.56149 -0.00005 0.00000 -0.00708 -0.00707 2.55442 D47 -2.73695 -0.00001 0.00000 0.00733 0.00731 -2.72964 D48 2.51867 0.00002 0.00000 0.00729 0.00728 2.52595 D49 3.02135 -0.00010 0.00000 -0.00802 -0.00802 3.01333 D50 0.89288 0.00007 0.00000 0.00641 0.00640 0.89927 D51 -2.42320 0.00005 0.00000 0.00285 0.00284 -2.42035 D52 2.42430 -0.00005 0.00000 -0.00367 -0.00368 2.42062 D53 -3.13280 -0.00002 0.00000 -0.00553 -0.00553 -3.13834 D54 -1.71270 0.00012 0.00000 0.01036 0.01036 -1.70235 D55 3.13479 0.00002 0.00000 0.00384 0.00383 3.13863 D56 -2.42231 0.00005 0.00000 0.00198 0.00198 -2.42033 D57 3.13306 0.00003 0.00000 0.00535 0.00534 3.13840 D58 1.69737 -0.00007 0.00000 -0.00118 -0.00119 1.69618 D59 2.42345 -0.00004 0.00000 -0.00304 -0.00304 2.42042 D60 -2.69973 -0.00008 0.00000 -0.00485 -0.00483 -2.70457 D61 -1.67092 -0.00011 0.00000 -0.00540 -0.00539 -1.67631 D62 -2.15100 -0.00004 0.00000 -0.00303 -0.00301 -2.15402 D63 1.43902 -0.00004 0.00000 -0.00441 -0.00441 1.43461 D64 2.46783 -0.00008 0.00000 -0.00496 -0.00496 2.46287 D65 1.98775 0.00000 0.00000 -0.00258 -0.00259 1.98516 D66 -3.10400 -0.00002 0.00000 0.00234 0.00234 -3.10166 D67 -2.07518 -0.00005 0.00000 0.00179 0.00178 -2.07340 D68 -2.55527 0.00002 0.00000 0.00417 0.00416 -2.55111 D69 2.71783 0.00003 0.00000 0.00406 0.00406 2.72190 D70 -2.53654 -0.00001 0.00000 0.00351 0.00351 -2.53303 D71 -3.01662 0.00007 0.00000 0.00588 0.00588 -3.01074 D72 -2.55131 -0.00004 0.00000 0.00089 0.00088 -2.55043 D73 -3.01231 -0.00001 0.00000 0.00239 0.00238 -3.00993 D74 -2.14848 -0.00006 0.00000 -0.00506 -0.00505 -2.15353 D75 1.98880 -0.00005 0.00000 -0.00340 -0.00339 1.98541 D76 -3.10322 -0.00001 0.00000 0.00189 0.00188 -3.10134 D77 2.71896 0.00002 0.00000 0.00339 0.00338 2.72235 D78 -2.70039 -0.00003 0.00000 -0.00406 -0.00405 -2.70444 D79 1.43689 -0.00002 0.00000 -0.00240 -0.00239 1.43450 D80 -2.07479 -0.00005 0.00000 0.00148 0.00147 -2.07331 D81 -2.53579 -0.00001 0.00000 0.00298 0.00298 -2.53282 D82 -1.67196 -0.00006 0.00000 -0.00447 -0.00446 -1.67642 D83 2.46532 -0.00006 0.00000 -0.00280 -0.00280 2.46252 D84 2.02942 -0.00008 0.00000 -0.00157 -0.00157 2.02785 D85 0.90567 -0.00001 0.00000 -0.00134 -0.00134 0.90433 D86 -0.42636 -0.00001 0.00000 0.00913 0.00914 -0.41722 D87 -0.07234 -0.00002 0.00000 0.01007 0.01008 -0.06226 D88 -1.19109 0.00001 0.00000 0.01140 0.01141 -1.17968 D89 1.60056 -0.00001 0.00000 0.00703 0.00704 1.60759 D90 -2.34760 0.00002 0.00000 0.00379 0.00380 -2.34380 D91 -1.99358 0.00001 0.00000 0.00473 0.00474 -1.98884 D92 -3.11233 0.00004 0.00000 0.00606 0.00607 -3.10626 D93 -0.32068 0.00002 0.00000 0.00169 0.00170 -0.31898 D94 1.37382 0.00008 0.00000 0.01098 0.01099 1.38482 D95 1.72785 0.00007 0.00000 0.01192 0.01193 1.73977 D96 0.60909 0.00010 0.00000 0.01325 0.01326 0.62235 D97 -2.88244 0.00007 0.00000 0.00888 0.00889 -2.87356 D98 0.40429 0.00003 0.00000 0.00418 0.00418 0.40847 D99 2.33618 0.00000 0.00000 0.00241 0.00240 2.33858 D100 -1.38654 -0.00006 0.00000 -0.00317 -0.00317 -1.38971 D101 0.04649 0.00005 0.00000 0.00549 0.00549 0.05198 D102 1.97838 0.00001 0.00000 0.00372 0.00372 1.98210 D103 -1.74434 -0.00005 0.00000 -0.00186 -0.00186 -1.74620 D104 1.17397 0.00001 0.00000 -0.00128 -0.00128 1.17268 D105 3.10586 -0.00003 0.00000 -0.00305 -0.00306 3.10280 D106 -0.61686 -0.00009 0.00000 -0.00863 -0.00863 -0.62550 D107 -1.61758 0.00003 0.00000 0.00299 0.00300 -1.61458 D108 0.31431 -0.00001 0.00000 0.00122 0.00122 0.31554 D109 2.87478 -0.00006 0.00000 -0.00435 -0.00436 2.87043 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.018220 0.001800 NO RMS Displacement 0.003143 0.001200 NO Predicted change in Energy=-2.291679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302734 1.369379 -0.246518 2 1 0 -1.216309 0.839466 -0.451558 3 1 0 -0.382975 2.433929 -0.366682 4 6 0 0.911899 0.754062 -0.522570 5 6 0 2.109075 1.395217 -0.229475 6 1 0 0.924089 -0.314707 -0.645501 7 1 0 3.036007 0.882784 -0.418949 8 1 0 2.169842 2.460910 -0.351047 9 6 0 -0.317164 1.366751 1.774606 10 1 0 -1.246115 1.873941 1.967171 11 1 0 -0.373413 0.300375 1.893118 12 6 0 0.878233 2.010905 2.068660 13 6 0 2.094563 1.398778 1.792372 14 1 0 0.863081 3.079486 2.192559 15 1 0 3.006238 1.932622 1.995903 16 1 0 2.179117 0.334635 1.914450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 H 1.074312 1.801101 0.000000 4 C 1.389299 2.131105 2.126724 0.000000 5 C 2.412007 3.378810 2.703342 1.389321 0.000000 6 H 2.121421 2.439474 3.056331 1.075885 2.121582 7 H 3.378417 4.252662 3.754760 2.130526 1.075961 8 H 2.704810 3.755689 2.553007 2.127245 1.074325 9 C 2.021178 2.458109 2.393390 2.676379 3.147029 10 H 2.458653 2.630832 2.550582 3.479938 4.038778 11 H 2.392866 2.549235 3.107868 2.773700 3.444826 12 C 2.676993 3.480068 2.774975 2.880150 2.678707 13 C 3.147217 4.038555 3.445468 2.678304 2.021903 14 H 3.198858 4.041399 2.918752 3.575180 3.202423 15 H 4.036705 5.001495 4.161716 3.481087 2.458864 16 H 3.449646 4.169144 4.021804 2.778638 2.392939 6 7 8 9 10 6 H 0.000000 7 H 2.438342 0.000000 8 H 3.056575 1.801481 0.000000 9 C 3.197645 4.036046 3.449752 0.000000 10 H 4.040547 5.001253 4.169824 1.075765 0.000000 11 H 2.916578 4.160409 4.021484 1.074415 1.800889 12 C 3.574528 3.480926 2.779522 1.389380 2.131176 13 C 3.201448 2.458151 2.393332 2.412006 3.378826 14 H 4.424800 4.045625 2.925781 2.121585 2.439846 15 H 4.045101 2.633354 2.546924 3.378488 4.252854 16 H 2.924053 2.545482 3.107026 2.704855 3.755589 11 12 13 14 15 11 H 0.000000 12 C 2.126816 0.000000 13 C 2.703247 1.389423 0.000000 14 H 3.056475 1.075846 2.121669 0.000000 15 H 3.754575 2.130687 1.075901 2.438666 0.000000 16 H 2.552849 2.127431 1.074455 3.056714 1.801201 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 0.978396 -1.204830 -0.258301 2 1 0 1.303211 -2.125811 0.193096 3 1 0 0.823208 -1.273333 -1.319135 4 6 0 1.412738 0.000768 0.278387 5 6 0 0.977030 1.207175 -0.255424 6 1 0 1.803482 -0.000335 1.280807 7 1 0 1.298896 2.126842 0.200982 8 1 0 0.824182 1.279673 -1.316346 9 6 0 -0.975682 -1.206729 0.258165 10 1 0 -1.299222 -2.128456 -0.192404 11 1 0 -0.819659 -1.274736 1.319013 12 6 0 -1.413095 -0.002059 -0.278320 13 6 0 -0.979321 1.205272 0.255239 14 1 0 -1.804754 -0.003914 -1.280341 15 1 0 -1.303693 2.124389 -0.200361 16 1 0 -0.826049 1.278104 1.316209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911486 4.0304232 2.4708999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7281611939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619320039 A.U. after 11 cycles Convg = 0.2876D-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 0.000064015 0.000255755 0.000134878 2 1 0.000007713 -0.000184488 0.000033626 3 1 -0.000041398 -0.000031399 0.000014678 4 6 0.000096253 0.000018229 0.000068519 5 6 -0.000103621 0.000055229 0.000014192 6 1 0.000014584 0.000034710 -0.000029175 7 1 -0.000014945 -0.000041221 -0.000004894 8 1 -0.000007664 -0.000058465 0.000048813 9 6 0.000145520 -0.000362421 -0.000055864 10 1 -0.000050226 0.000254100 -0.000062149 11 1 -0.000021011 0.000104196 -0.000003512 12 6 0.000124066 -0.000105412 -0.000164479 13 6 -0.000176506 -0.000189892 0.000068359 14 1 0.000004282 -0.000011549 0.000026725 15 1 0.000009932 0.000117910 -0.000038050 16 1 -0.000050995 0.000144718 -0.000051665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362421 RMS 0.000108980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125680 RMS 0.000024360 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02575 0.00242 0.00521 0.00648 0.00729 Eigenvalues --- 0.00799 0.00935 0.00951 0.01113 0.01188 Eigenvalues --- 0.01203 0.01212 0.01225 0.01256 0.01492 Eigenvalues --- 0.01589 0.01593 0.01936 0.02030 0.02608 Eigenvalues --- 0.03121 0.03437 0.03529 0.04662 0.05601 Eigenvalues --- 0.05916 0.06061 0.06906 0.17992 0.22872 Eigenvalues --- 0.23198 0.26332 0.26440 0.27220 0.28385 Eigenvalues --- 0.28944 0.31497 0.31596 0.31876 0.33520 Eigenvalues --- 0.39059 0.39108 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R22 1 -0.31090 0.30342 -0.18391 0.17583 0.17386 R8 R9 R6 R26 R23 1 -0.16842 -0.15879 -0.15120 0.14926 0.13994 RFO step: Lambda0=1.299118077D-07 Lambda=-4.98291637D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150360 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00007 0.00000 0.00020 0.00021 2.03328 R2 2.03015 -0.00003 0.00000 -0.00004 -0.00004 2.03011 R3 2.62540 0.00000 0.00000 0.00018 0.00018 2.62558 R4 3.81947 -0.00003 0.00000 -0.00230 -0.00230 3.81717 R5 4.64618 0.00001 0.00000 -0.00383 -0.00383 4.64235 R6 4.52186 -0.00003 0.00000 -0.00182 -0.00182 4.52004 R7 5.05878 -0.00005 0.00000 -0.00163 -0.00163 5.05715 R8 4.64515 0.00000 0.00000 -0.00167 -0.00167 4.64348 R9 4.52285 -0.00002 0.00000 -0.00373 -0.00373 4.51913 R10 5.24394 -0.00001 0.00000 0.00125 0.00125 5.24520 R11 2.62544 -0.00007 0.00000 0.00023 0.00024 2.62567 R12 2.03313 -0.00003 0.00000 -0.00009 -0.00009 2.03304 R13 5.05762 -0.00004 0.00000 0.00100 0.00100 5.05862 R14 5.24153 -0.00001 0.00000 0.00602 0.00602 5.24755 R15 5.44270 -0.00003 0.00000 -0.00183 -0.00184 5.44086 R16 5.06126 -0.00004 0.00000 -0.00218 -0.00218 5.05908 R17 5.25086 -0.00005 0.00000 -0.00217 -0.00217 5.24869 R18 2.03327 0.00000 0.00000 0.00008 0.00008 2.03335 R19 2.03018 -0.00004 0.00000 -0.00012 -0.00012 2.03006 R20 5.06202 -0.00005 0.00000 -0.00428 -0.00428 5.05774 R21 3.82084 0.00001 0.00000 -0.00340 -0.00340 3.81745 R22 4.64658 0.00001 0.00000 -0.00403 -0.00403 4.64255 R23 4.52200 -0.00003 0.00000 -0.00191 -0.00191 4.52008 R24 4.64523 0.00002 0.00000 -0.00136 -0.00136 4.64387 R25 5.25254 -0.00004 0.00000 -0.00632 -0.00632 5.24622 R26 4.52274 -0.00001 0.00000 -0.00382 -0.00381 4.51893 R27 2.03290 0.00013 0.00000 0.00029 0.00029 2.03320 R28 2.03035 -0.00007 0.00000 -0.00036 -0.00036 2.02999 R29 2.62555 -0.00004 0.00000 -0.00025 -0.00025 2.62530 R30 2.62563 -0.00011 0.00000 -0.00025 -0.00025 2.62538 R31 2.03306 -0.00001 0.00000 0.00003 0.00003 2.03308 R32 2.03316 0.00004 0.00000 0.00015 0.00015 2.03331 R33 2.03042 -0.00010 0.00000 -0.00044 -0.00044 2.02999 A1 1.98595 0.00000 0.00000 0.00028 0.00027 1.98623 A2 2.07874 -0.00004 0.00000 -0.00190 -0.00190 2.07684 A3 1.51762 0.00000 0.00000 0.00243 0.00244 1.52006 A4 1.49601 -0.00002 0.00000 -0.00229 -0.00229 1.49373 A5 2.28825 -0.00001 0.00000 0.00017 0.00016 2.28842 A6 2.07367 0.00003 0.00000 0.00125 0.00125 2.07493 A7 1.43911 -0.00002 0.00000 -0.00375 -0.00375 1.43536 A8 2.14182 0.00000 0.00000 -0.00130 -0.00131 2.14051 A9 2.22088 0.00003 0.00000 0.00195 0.00194 2.22282 A10 0.76014 0.00002 0.00000 0.00069 0.00069 0.76083 A11 0.85186 0.00001 0.00000 0.00006 0.00006 0.85192 A12 0.85896 -0.00001 0.00000 0.00054 0.00054 0.85949 A13 2.10256 -0.00002 0.00000 0.00009 0.00009 2.10264 A14 2.06301 0.00001 0.00000 0.00007 0.00007 2.06308 A15 1.67871 -0.00003 0.00000 0.00013 0.00012 1.67883 A16 1.86639 -0.00003 0.00000 -0.00048 -0.00048 1.86591 A17 2.06324 0.00001 0.00000 -0.00014 -0.00014 2.06310 A18 1.68001 -0.00001 0.00000 -0.00096 -0.00096 1.67905 A19 1.86613 -0.00001 0.00000 -0.00021 -0.00022 1.86591 A20 1.90783 0.00000 0.00000 0.00253 0.00252 1.91035 A21 1.51304 0.00001 0.00000 0.00291 0.00291 1.51595 A22 2.13699 0.00000 0.00000 0.00166 0.00166 2.13866 A23 1.91015 0.00000 0.00000 0.00050 0.00049 1.91065 A24 1.51587 0.00002 0.00000 0.00045 0.00045 1.51632 A25 0.93453 -0.00003 0.00000 0.00029 0.00029 0.93482 A26 1.03700 -0.00003 0.00000 0.00056 0.00056 1.03757 A27 0.77045 -0.00001 0.00000 -0.00007 -0.00007 0.77038 A28 1.03704 -0.00002 0.00000 0.00052 0.00052 1.03756 A29 0.95549 -0.00002 0.00000 0.00104 0.00104 0.95653 A30 0.77005 -0.00003 0.00000 0.00030 0.00030 0.77035 A31 2.07763 -0.00002 0.00000 -0.00112 -0.00112 2.07651 A32 2.07447 0.00002 0.00000 0.00060 0.00060 2.07508 A33 2.22207 0.00001 0.00000 0.00082 0.00082 2.22289 A34 1.98643 0.00000 0.00000 0.00003 0.00004 1.98647 A35 2.28682 -0.00002 0.00000 0.00156 0.00156 2.28838 A36 1.51991 0.00001 0.00000 0.00073 0.00073 1.52063 A37 1.49219 0.00001 0.00000 0.00112 0.00112 1.49331 A38 1.43536 -0.00001 0.00000 -0.00067 -0.00067 1.43469 A39 2.14050 -0.00002 0.00000 -0.00031 -0.00031 2.14019 A40 0.85125 -0.00002 0.00000 0.00054 0.00054 0.85180 A41 0.85882 -0.00003 0.00000 0.00065 0.00065 0.85947 A42 0.76023 -0.00001 0.00000 0.00065 0.00065 0.76088 A43 0.76026 0.00001 0.00000 0.00056 0.00056 0.76082 A44 0.85204 0.00001 0.00000 -0.00042 -0.00042 0.85162 A45 1.51815 -0.00001 0.00000 0.00137 0.00138 1.51953 A46 1.43825 -0.00001 0.00000 -0.00222 -0.00222 1.43603 A47 2.22162 0.00002 0.00000 0.00039 0.00038 2.22200 A48 0.85899 0.00001 0.00000 0.00051 0.00051 0.85950 A49 1.49691 -0.00004 0.00000 -0.00393 -0.00393 1.49298 A50 2.14099 0.00001 0.00000 0.00027 0.00026 2.14125 A51 2.28912 -0.00002 0.00000 -0.00154 -0.00155 2.28757 A52 1.98558 0.00001 0.00000 0.00075 0.00075 1.98633 A53 2.07887 -0.00003 0.00000 -0.00158 -0.00158 2.07729 A54 2.07357 0.00003 0.00000 0.00123 0.00123 2.07480 A55 0.93434 -0.00001 0.00000 0.00069 0.00070 0.93504 A56 1.03667 -0.00001 0.00000 0.00128 0.00128 1.03795 A57 1.67965 0.00000 0.00000 0.00000 0.00000 1.67966 A58 1.90860 -0.00001 0.00000 0.00073 0.00073 1.90933 A59 0.77025 0.00001 0.00000 0.00039 0.00039 0.77064 A60 1.03671 0.00000 0.00000 0.00121 0.00121 1.03793 A61 0.95515 0.00000 0.00000 0.00179 0.00179 0.95695 A62 1.86557 0.00001 0.00000 0.00115 0.00115 1.86671 A63 1.51402 0.00000 0.00000 0.00071 0.00071 1.51473 A64 0.76987 -0.00001 0.00000 0.00075 0.00075 0.77062 A65 2.13792 0.00000 0.00000 -0.00047 -0.00047 2.13746 A66 1.67820 -0.00002 0.00000 0.00129 0.00129 1.67949 A67 1.91088 0.00000 0.00000 -0.00129 -0.00129 1.90959 A68 1.86567 -0.00001 0.00000 0.00110 0.00110 1.86677 A69 1.51676 0.00000 0.00000 -0.00170 -0.00170 1.51506 A70 2.10233 -0.00002 0.00000 0.00091 0.00091 2.10324 A71 2.06321 0.00001 0.00000 -0.00042 -0.00042 2.06279 A72 2.06328 0.00001 0.00000 -0.00053 -0.00053 2.06275 A73 0.85137 -0.00002 0.00000 0.00011 0.00011 0.85148 A74 0.85878 -0.00001 0.00000 0.00072 0.00072 0.85950 A75 2.28778 -0.00003 0.00000 -0.00036 -0.00036 2.28743 A76 0.76043 -0.00001 0.00000 0.00044 0.00044 0.76086 A77 2.22262 0.00000 0.00000 -0.00052 -0.00052 2.22210 A78 1.52058 0.00000 0.00000 -0.00057 -0.00058 1.52000 A79 1.43455 0.00000 0.00000 0.00092 0.00092 1.43547 A80 1.49329 -0.00002 0.00000 -0.00084 -0.00084 1.49245 A81 2.13982 0.00000 0.00000 0.00126 0.00126 2.14108 A82 2.07782 -0.00002 0.00000 -0.00083 -0.00083 2.07699 A83 2.07445 0.00001 0.00000 0.00048 0.00048 2.07494 A84 1.98586 0.00001 0.00000 0.00066 0.00066 1.98651 D1 -3.10570 0.00002 0.00000 0.00253 0.00253 -3.10317 D2 -0.31848 0.00001 0.00000 0.00257 0.00257 -0.31591 D3 -2.34267 0.00002 0.00000 0.00187 0.00187 -2.34080 D4 -1.98760 0.00001 0.00000 0.00228 0.00228 -1.98532 D5 0.62213 0.00002 0.00000 0.00313 0.00313 0.62527 D6 -2.87383 0.00001 0.00000 0.00317 0.00317 -2.87066 D7 1.38516 0.00003 0.00000 0.00247 0.00247 1.38763 D8 1.74024 0.00001 0.00000 0.00288 0.00288 1.74312 D9 -1.18070 0.00000 0.00000 0.00601 0.00602 -1.17468 D10 1.60652 0.00000 0.00000 0.00605 0.00606 1.61258 D11 -0.41767 0.00001 0.00000 0.00535 0.00536 -0.41231 D12 -0.06260 -0.00001 0.00000 0.00576 0.00577 -0.05683 D13 2.55373 -0.00004 0.00000 -0.00344 -0.00344 2.55029 D14 3.01257 -0.00005 0.00000 -0.00340 -0.00340 3.00916 D15 2.16131 -0.00005 0.00000 -0.00509 -0.00509 2.15622 D16 -1.97765 -0.00005 0.00000 -0.00542 -0.00542 -1.98307 D17 3.09432 0.00003 0.00000 0.00452 0.00452 3.09883 D18 -2.73003 0.00002 0.00000 0.00455 0.00455 -2.72548 D19 2.70190 0.00002 0.00000 0.00286 0.00286 2.70476 D20 -1.43707 0.00003 0.00000 0.00254 0.00254 -1.43453 D21 2.06678 0.00001 0.00000 0.00384 0.00384 2.07062 D22 2.52562 0.00001 0.00000 0.00388 0.00388 2.52949 D23 1.67436 0.00000 0.00000 0.00218 0.00219 1.67655 D24 -2.46460 0.00001 0.00000 0.00186 0.00186 -2.46274 D25 2.03397 -0.00001 0.00000 -0.00435 -0.00435 2.02962 D26 3.10226 -0.00001 0.00000 0.00050 0.00050 3.10276 D27 -0.62511 -0.00001 0.00000 -0.00037 -0.00037 -0.62548 D28 1.17386 -0.00001 0.00000 -0.00019 -0.00019 1.17367 D29 0.31508 -0.00001 0.00000 0.00042 0.00042 0.31550 D30 2.87090 -0.00001 0.00000 -0.00045 -0.00045 2.87045 D31 -1.61332 -0.00001 0.00000 -0.00027 -0.00027 -1.61359 D32 2.33742 -0.00001 0.00000 0.00276 0.00276 2.34018 D33 -1.38995 -0.00001 0.00000 0.00189 0.00189 -1.38805 D34 0.40902 -0.00001 0.00000 0.00207 0.00207 0.41109 D35 1.98078 0.00000 0.00000 0.00371 0.00371 1.98449 D36 -1.74659 0.00000 0.00000 0.00284 0.00284 -1.74375 D37 0.05237 0.00000 0.00000 0.00302 0.00302 0.05540 D38 2.70202 0.00001 0.00000 0.00274 0.00274 2.70476 D39 1.67443 0.00000 0.00000 0.00200 0.00200 1.67643 D40 2.16181 -0.00005 0.00000 -0.00553 -0.00552 2.15629 D41 -1.43709 0.00001 0.00000 0.00301 0.00301 -1.43408 D42 -2.46469 0.00000 0.00000 0.00228 0.00228 -2.46241 D43 -1.97730 -0.00005 0.00000 -0.00525 -0.00525 -1.98255 D44 3.09463 0.00001 0.00000 0.00406 0.00406 3.09869 D45 2.06704 0.00001 0.00000 0.00332 0.00332 2.07036 D46 2.55442 -0.00004 0.00000 -0.00421 -0.00420 2.55022 D47 -2.72964 0.00001 0.00000 0.00394 0.00394 -2.72570 D48 2.52595 0.00000 0.00000 0.00321 0.00321 2.52915 D49 3.01333 -0.00005 0.00000 -0.00433 -0.00432 3.00901 D50 0.89927 0.00001 0.00000 0.00299 0.00299 0.90227 D51 -2.42035 0.00000 0.00000 0.00088 0.00087 -2.41948 D52 2.42062 0.00000 0.00000 -0.00114 -0.00114 2.41948 D53 -3.13834 -0.00001 0.00000 -0.00286 -0.00286 -3.14120 D54 -1.70235 0.00002 0.00000 0.00444 0.00444 -1.69791 D55 3.13863 0.00001 0.00000 0.00242 0.00242 3.14105 D56 -2.42033 0.00001 0.00000 0.00070 0.00070 -2.41962 D57 3.13840 0.00002 0.00000 0.00288 0.00287 3.14127 D58 1.69618 0.00001 0.00000 0.00086 0.00086 1.69704 D59 2.42042 0.00000 0.00000 -0.00086 -0.00086 2.41956 D60 -2.70457 0.00000 0.00000 -0.00059 -0.00058 -2.70515 D61 -1.67631 0.00000 0.00000 -0.00039 -0.00039 -1.67669 D62 -2.15402 0.00002 0.00000 -0.00106 -0.00105 -2.15507 D63 1.43461 0.00000 0.00000 -0.00090 -0.00090 1.43371 D64 2.46287 0.00000 0.00000 -0.00071 -0.00071 2.46216 D65 1.98516 0.00001 0.00000 -0.00137 -0.00137 1.98379 D66 -3.10166 -0.00001 0.00000 0.00201 0.00201 -3.09965 D67 -2.07340 -0.00001 0.00000 0.00221 0.00221 -2.07119 D68 -2.55111 0.00001 0.00000 0.00154 0.00154 -2.54957 D69 2.72190 0.00000 0.00000 0.00276 0.00276 2.72465 D70 -2.53303 0.00000 0.00000 0.00295 0.00295 -2.53008 D71 -3.01074 0.00002 0.00000 0.00229 0.00228 -3.00846 D72 -2.55043 0.00001 0.00000 0.00085 0.00084 -2.54958 D73 -3.00993 0.00001 0.00000 0.00136 0.00136 -3.00857 D74 -2.15353 0.00002 0.00000 -0.00142 -0.00142 -2.15495 D75 1.98541 0.00001 0.00000 -0.00113 -0.00113 1.98428 D76 -3.10134 -0.00002 0.00000 0.00154 0.00154 -3.09979 D77 2.72235 -0.00002 0.00000 0.00206 0.00206 2.72440 D78 -2.70444 -0.00001 0.00000 -0.00072 -0.00072 -2.70516 D79 1.43450 -0.00002 0.00000 -0.00043 -0.00043 1.43407 D80 -2.07331 -0.00001 0.00000 0.00188 0.00187 -2.07144 D81 -2.53282 0.00000 0.00000 0.00239 0.00239 -2.53043 D82 -1.67642 0.00000 0.00000 -0.00039 -0.00039 -1.67681 D83 2.46252 0.00000 0.00000 -0.00010 -0.00010 2.46243 D84 2.02785 0.00000 0.00000 0.00131 0.00131 2.02915 D85 0.90433 0.00000 0.00000 -0.00089 -0.00089 0.90345 D86 -0.41722 0.00000 0.00000 0.00486 0.00486 -0.41236 D87 -0.06226 -0.00001 0.00000 0.00554 0.00555 -0.05672 D88 -1.17968 -0.00001 0.00000 0.00421 0.00421 -1.17547 D89 1.60759 -0.00001 0.00000 0.00400 0.00399 1.61159 D90 -2.34380 0.00003 0.00000 0.00402 0.00402 -2.33978 D91 -1.98884 0.00002 0.00000 0.00470 0.00470 -1.98414 D92 -3.10626 0.00002 0.00000 0.00337 0.00337 -3.10289 D93 -0.31898 0.00002 0.00000 0.00315 0.00315 -0.31583 D94 1.38482 0.00003 0.00000 0.00302 0.00302 1.38784 D95 1.73977 0.00002 0.00000 0.00371 0.00371 1.74348 D96 0.62235 0.00001 0.00000 0.00237 0.00237 0.62473 D97 -2.87356 0.00002 0.00000 0.00216 0.00216 -2.87140 D98 0.40847 0.00000 0.00000 0.00268 0.00268 0.41115 D99 2.33858 -0.00002 0.00000 0.00049 0.00049 2.33908 D100 -1.38971 -0.00002 0.00000 0.00128 0.00128 -1.38843 D101 0.05198 0.00001 0.00000 0.00330 0.00330 0.05528 D102 1.98210 -0.00001 0.00000 0.00112 0.00112 1.98321 D103 -1.74620 -0.00001 0.00000 0.00190 0.00190 -1.74430 D104 1.17268 0.00001 0.00000 0.00181 0.00180 1.17449 D105 3.10280 -0.00001 0.00000 -0.00038 -0.00038 3.10242 D106 -0.62550 -0.00001 0.00000 0.00040 0.00040 -0.62509 D107 -1.61458 0.00001 0.00000 0.00200 0.00200 -1.61258 D108 0.31554 -0.00002 0.00000 -0.00019 -0.00019 0.31535 D109 2.87043 -0.00001 0.00000 0.00060 0.00060 2.87103 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009758 0.001800 NO RMS Displacement 0.001503 0.001200 NO Predicted change in Energy=-2.426556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302870 1.367944 -0.245508 2 1 0 -1.214778 0.834798 -0.450161 3 1 0 -0.386459 2.432176 -0.366022 4 6 0 0.912586 0.754540 -0.522676 5 6 0 2.109157 1.396486 -0.228253 6 1 0 0.926106 -0.313921 -0.647724 7 1 0 3.036092 0.884637 -0.419528 8 1 0 2.169488 2.462362 -0.347878 9 6 0 -0.317498 1.367878 1.774397 10 1 0 -1.244813 1.879105 1.965029 11 1 0 -0.377260 0.302063 1.894482 12 6 0 0.878875 2.010098 2.068099 13 6 0 2.094669 1.397204 1.791800 14 1 0 0.865003 3.078726 2.191864 15 1 0 3.006302 1.931248 1.995411 16 1 0 2.178836 0.333188 1.913207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075966 0.000000 3 H 1.074291 1.801335 0.000000 4 C 1.389396 2.130113 2.127562 0.000000 5 C 2.412258 3.378355 2.705501 1.389446 0.000000 6 H 2.121516 2.437616 3.056670 1.075839 2.121570 7 H 3.378245 4.251273 3.756540 2.129986 1.076003 8 H 2.705695 3.756685 2.556190 2.127677 1.074263 9 C 2.019959 2.457223 2.391418 2.676908 3.146440 10 H 2.456627 2.631467 2.544888 3.479611 4.036400 11 H 2.391902 2.546094 3.106017 2.776885 3.447614 12 C 2.676128 3.479417 2.775638 2.879179 2.676443 13 C 3.146375 4.036723 3.447225 2.677150 2.020106 14 H 3.198669 4.042400 2.920097 3.573909 3.199190 15 H 4.036044 5.000054 4.163907 3.479805 2.456730 16 H 3.448135 4.165781 4.022608 2.777489 2.391926 6 7 8 9 10 6 H 0.000000 7 H 2.437346 0.000000 8 H 3.056739 1.801486 0.000000 9 C 3.200261 4.036508 3.447760 0.000000 10 H 4.043356 5.000123 4.164995 1.075921 0.000000 11 H 2.922500 4.164734 4.022561 1.074222 1.801301 12 C 3.574771 3.479732 2.776179 1.389250 2.130219 13 C 3.200744 2.457433 2.391314 2.412408 3.378517 14 H 4.424595 4.043145 2.920937 2.121223 2.437595 15 H 4.044028 2.632150 2.544276 3.378443 4.251543 16 H 2.923431 2.545709 3.105796 2.705834 3.756849 11 12 13 14 15 11 H 0.000000 12 C 2.127299 0.000000 13 C 2.705607 1.389293 0.000000 14 H 3.056388 1.075860 2.121236 0.000000 15 H 3.756717 2.130128 1.075981 2.437306 0.000000 16 H 2.556354 2.127420 1.074222 3.056433 1.801458 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 -0.976250 -1.206333 0.256989 2 1 0 -1.300440 -2.126105 -0.197569 3 1 0 -0.821158 -1.277970 1.317609 4 6 0 -1.412833 -0.000462 -0.277514 5 6 0 -0.977073 1.205925 0.256624 6 1 0 -1.805749 -0.000767 -1.279036 7 1 0 -1.301794 2.125167 -0.198716 8 1 0 -0.822181 1.278219 1.317201 9 6 0 0.977205 -1.205922 -0.257059 10 1 0 1.301149 -2.125557 0.197846 11 1 0 0.822768 -1.277644 -1.317700 12 6 0 1.412340 0.000265 0.277529 13 6 0 0.976723 1.206486 -0.256705 14 1 0 1.804061 0.000210 1.279542 15 1 0 1.300137 2.125986 0.198989 16 1 0 0.822543 1.278710 -1.317349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908046 4.0342446 2.4718379 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7643630102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322162 A.U. after 13 cycles Convg = 0.1772D-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 0.000007369 -0.000008912 -0.000084757 2 1 -0.000036427 -0.000020394 0.000031802 3 1 0.000035949 -0.000044836 -0.000038052 4 6 0.000035702 0.000256201 0.000115547 5 6 -0.000052752 -0.000099774 -0.000098710 6 1 0.000003534 0.000009501 0.000014999 7 1 0.000031667 0.000026427 0.000041706 8 1 -0.000033041 -0.000035002 -0.000052351 9 6 0.000016002 -0.000085537 -0.000043352 10 1 -0.000030463 0.000048946 0.000016163 11 1 0.000013644 -0.000015394 0.000024247 12 6 0.000042288 0.000002416 0.000048967 13 6 -0.000024896 -0.000018602 -0.000018072 14 1 -0.000001439 -0.000005612 0.000004222 15 1 0.000007843 -0.000000521 0.000012710 16 1 -0.000014982 -0.000008905 0.000024931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256201 RMS 0.000055364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063975 RMS 0.000012159 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02572 0.00153 0.00579 0.00702 0.00726 Eigenvalues --- 0.00801 0.00924 0.00951 0.01113 0.01191 Eigenvalues --- 0.01202 0.01211 0.01239 0.01261 0.01488 Eigenvalues --- 0.01536 0.01591 0.01935 0.02029 0.02592 Eigenvalues --- 0.03116 0.03436 0.03528 0.04662 0.05602 Eigenvalues --- 0.05919 0.06060 0.06922 0.17986 0.22873 Eigenvalues --- 0.23198 0.26328 0.26439 0.27215 0.28383 Eigenvalues --- 0.28903 0.31495 0.31594 0.31873 0.33518 Eigenvalues --- 0.39058 0.39108 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R22 1 -0.31103 0.30342 -0.18510 0.17568 0.17265 R8 R9 R6 R26 R23 1 -0.16900 -0.15993 -0.15228 0.14832 0.13937 RFO step: Lambda0=6.735365099D-09 Lambda=-1.28646883D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076907 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 0.00003 0.00000 0.00002 0.00002 2.03331 R2 2.03011 -0.00004 0.00000 -0.00018 -0.00018 2.02994 R3 2.62558 -0.00003 0.00000 -0.00051 -0.00051 2.62507 R4 3.81717 0.00001 0.00000 0.00077 0.00077 3.81793 R5 4.64235 0.00002 0.00000 0.00098 0.00098 4.64333 R6 4.52004 0.00002 0.00000 0.00118 0.00118 4.52122 R7 5.05715 0.00001 0.00000 0.00216 0.00216 5.05931 R8 4.64348 0.00000 0.00000 -0.00074 -0.00074 4.64274 R9 4.51913 0.00001 0.00000 0.00227 0.00227 4.52139 R10 5.24520 0.00000 0.00000 0.00539 0.00539 5.25059 R11 2.62567 -0.00006 0.00000 -0.00068 -0.00068 2.62499 R12 2.03304 -0.00001 0.00000 0.00003 0.00003 2.03307 R13 5.05862 -0.00003 0.00000 -0.00067 -0.00067 5.05795 R14 5.24755 0.00000 0.00000 0.00164 0.00164 5.24919 R15 5.44086 -0.00003 0.00000 -0.00094 -0.00094 5.43992 R16 5.05908 -0.00003 0.00000 -0.00205 -0.00205 5.05703 R17 5.24869 -0.00001 0.00000 -0.00202 -0.00201 5.24668 R18 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03332 R19 2.03006 -0.00003 0.00000 -0.00008 -0.00008 2.02998 R20 5.05774 0.00000 0.00000 0.00059 0.00059 5.05833 R21 3.81745 0.00002 0.00000 0.00058 0.00058 3.81803 R22 4.64255 0.00002 0.00000 0.00061 0.00061 4.64316 R23 4.52008 0.00002 0.00000 0.00168 0.00168 4.52177 R24 4.64387 0.00000 0.00000 -0.00153 -0.00153 4.64234 R25 5.24622 0.00000 0.00000 0.00189 0.00189 5.24811 R26 4.51893 0.00002 0.00000 0.00317 0.00317 4.52210 R27 2.03320 0.00004 0.00000 0.00018 0.00018 2.03338 R28 2.02999 -0.00001 0.00000 0.00011 0.00011 2.03010 R29 2.62530 0.00002 0.00000 0.00015 0.00015 2.62545 R30 2.62538 -0.00001 0.00000 -0.00004 -0.00003 2.62535 R31 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R32 2.03331 0.00000 0.00000 0.00008 0.00008 2.03339 R33 2.02999 -0.00001 0.00000 0.00013 0.00013 2.03012 A1 1.98623 0.00001 0.00000 0.00022 0.00022 1.98644 A2 2.07684 0.00002 0.00000 0.00048 0.00048 2.07732 A3 1.52006 -0.00001 0.00000 0.00007 0.00007 1.52013 A4 1.49373 0.00000 0.00000 -0.00148 -0.00148 1.49225 A5 2.28842 -0.00001 0.00000 -0.00124 -0.00124 2.28718 A6 2.07493 -0.00003 0.00000 -0.00046 -0.00046 2.07447 A7 1.43536 0.00001 0.00000 0.00022 0.00022 1.43558 A8 2.14051 0.00001 0.00000 0.00075 0.00075 2.14126 A9 2.22282 0.00000 0.00000 -0.00062 -0.00062 2.22219 A10 0.76083 0.00000 0.00000 -0.00006 -0.00006 0.76077 A11 0.85192 0.00001 0.00000 -0.00042 -0.00042 0.85150 A12 0.85949 0.00000 0.00000 -0.00036 -0.00036 0.85914 A13 2.10264 0.00003 0.00000 0.00127 0.00127 2.10392 A14 2.06308 -0.00001 0.00000 -0.00061 -0.00061 2.06247 A15 1.67883 0.00002 0.00000 0.00127 0.00127 1.68010 A16 1.86591 0.00001 0.00000 0.00079 0.00079 1.86670 A17 2.06310 -0.00001 0.00000 -0.00070 -0.00070 2.06240 A18 1.67905 0.00002 0.00000 0.00068 0.00068 1.67973 A19 1.86591 0.00001 0.00000 0.00088 0.00088 1.86679 A20 1.91035 -0.00001 0.00000 -0.00080 -0.00080 1.90955 A21 1.51595 -0.00001 0.00000 -0.00077 -0.00077 1.51519 A22 2.13866 -0.00001 0.00000 -0.00153 -0.00153 2.13713 A23 1.91065 -0.00001 0.00000 -0.00192 -0.00192 1.90873 A24 1.51632 -0.00001 0.00000 -0.00209 -0.00209 1.51423 A25 0.93482 0.00001 0.00000 0.00025 0.00025 0.93507 A26 1.03757 0.00000 0.00000 0.00019 0.00019 1.03776 A27 0.77038 0.00000 0.00000 -0.00004 -0.00004 0.77034 A28 1.03756 0.00000 0.00000 0.00009 0.00009 1.03765 A29 0.95653 0.00000 0.00000 -0.00002 -0.00002 0.95652 A30 0.77035 0.00000 0.00000 0.00015 0.00015 0.77050 A31 2.07651 0.00002 0.00000 0.00108 0.00108 2.07758 A32 2.07508 -0.00003 0.00000 -0.00067 -0.00067 2.07440 A33 2.22289 0.00000 0.00000 -0.00111 -0.00111 2.22178 A34 1.98647 0.00000 0.00000 0.00003 0.00003 1.98650 A35 2.28838 -0.00001 0.00000 -0.00129 -0.00129 2.28709 A36 1.52063 -0.00001 0.00000 -0.00158 -0.00158 1.51905 A37 1.49331 0.00000 0.00000 -0.00048 -0.00048 1.49283 A38 1.43469 0.00002 0.00000 0.00201 0.00201 1.43670 A39 2.14019 0.00001 0.00000 0.00151 0.00151 2.14170 A40 0.85180 0.00000 0.00000 -0.00015 -0.00015 0.85165 A41 0.85947 -0.00001 0.00000 -0.00026 -0.00026 0.85921 A42 0.76088 0.00000 0.00000 -0.00012 -0.00012 0.76076 A43 0.76082 0.00000 0.00000 -0.00009 -0.00009 0.76073 A44 0.85162 0.00001 0.00000 0.00016 0.00016 0.85178 A45 1.51953 -0.00001 0.00000 0.00087 0.00087 1.52040 A46 1.43603 0.00001 0.00000 -0.00056 -0.00056 1.43547 A47 2.22200 0.00000 0.00000 0.00084 0.00084 2.22284 A48 0.85950 -0.00002 0.00000 -0.00034 -0.00034 0.85915 A49 1.49298 0.00001 0.00000 -0.00045 -0.00045 1.49253 A50 2.14125 0.00000 0.00000 -0.00021 -0.00021 2.14104 A51 2.28757 0.00000 0.00000 0.00008 0.00008 2.28765 A52 1.98633 0.00001 0.00000 0.00026 0.00025 1.98658 A53 2.07729 0.00000 0.00000 -0.00063 -0.00063 2.07666 A54 2.07480 -0.00001 0.00000 -0.00023 -0.00023 2.07457 A55 0.93504 -0.00001 0.00000 -0.00014 -0.00014 0.93490 A56 1.03795 -0.00002 0.00000 -0.00042 -0.00042 1.03753 A57 1.67966 0.00000 0.00000 -0.00055 -0.00055 1.67911 A58 1.90933 0.00000 0.00000 0.00066 0.00066 1.90999 A59 0.77064 -0.00002 0.00000 -0.00051 -0.00051 0.77013 A60 1.03793 -0.00002 0.00000 -0.00047 -0.00047 1.03746 A61 0.95695 -0.00002 0.00000 -0.00057 -0.00057 0.95638 A62 1.86671 -0.00001 0.00000 -0.00054 -0.00054 1.86617 A63 1.51473 0.00001 0.00000 0.00104 0.00104 1.51577 A64 0.77062 -0.00002 0.00000 -0.00034 -0.00034 0.77027 A65 2.13746 -0.00001 0.00000 0.00009 0.00009 2.13754 A66 1.67949 -0.00001 0.00000 -0.00002 -0.00003 1.67947 A67 1.90959 0.00000 0.00000 -0.00041 -0.00041 1.90918 A68 1.86677 -0.00002 0.00000 -0.00075 -0.00075 1.86602 A69 1.51506 0.00001 0.00000 -0.00025 -0.00025 1.51482 A70 2.10324 0.00000 0.00000 -0.00015 -0.00015 2.10309 A71 2.06279 0.00000 0.00000 0.00002 0.00002 2.06281 A72 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 A73 0.85148 0.00000 0.00000 0.00049 0.00049 0.85197 A74 0.85950 -0.00002 0.00000 -0.00031 -0.00031 0.85919 A75 2.28743 -0.00001 0.00000 0.00027 0.00027 2.28769 A76 0.76086 0.00000 0.00000 -0.00012 -0.00012 0.76074 A77 2.22210 0.00000 0.00000 0.00035 0.00035 2.22245 A78 1.52000 0.00000 0.00000 -0.00057 -0.00057 1.51943 A79 1.43547 0.00001 0.00000 0.00100 0.00101 1.43648 A80 1.49245 0.00001 0.00000 0.00081 0.00081 1.49325 A81 2.14108 0.00000 0.00000 0.00031 0.00031 2.14139 A82 2.07699 0.00000 0.00000 -0.00016 -0.00016 2.07683 A83 2.07494 -0.00001 0.00000 -0.00033 -0.00033 2.07460 A84 1.98651 0.00000 0.00000 0.00010 0.00010 1.98662 D1 -3.10317 0.00000 0.00000 0.00112 0.00112 -3.10204 D2 -0.31591 0.00001 0.00000 0.00085 0.00085 -0.31506 D3 -2.34080 0.00001 0.00000 0.00255 0.00255 -2.33825 D4 -1.98532 0.00002 0.00000 0.00310 0.00310 -1.98221 D5 0.62527 0.00000 0.00000 0.00061 0.00061 0.62588 D6 -2.87066 0.00000 0.00000 0.00034 0.00034 -2.87032 D7 1.38763 0.00001 0.00000 0.00204 0.00204 1.38968 D8 1.74312 0.00001 0.00000 0.00260 0.00260 1.74571 D9 -1.17468 0.00000 0.00000 0.00118 0.00117 -1.17351 D10 1.61258 0.00001 0.00000 0.00090 0.00090 1.61348 D11 -0.41231 0.00001 0.00000 0.00260 0.00260 -0.40971 D12 -0.05683 0.00002 0.00000 0.00316 0.00316 -0.05368 D13 2.55029 0.00000 0.00000 -0.00097 -0.00097 2.54932 D14 3.00916 0.00000 0.00000 -0.00096 -0.00096 3.00820 D15 2.15622 0.00000 0.00000 -0.00195 -0.00194 2.15428 D16 -1.98307 0.00000 0.00000 -0.00198 -0.00198 -1.98504 D17 3.09883 0.00000 0.00000 0.00180 0.00180 3.10063 D18 -2.72548 0.00000 0.00000 0.00181 0.00181 -2.72367 D19 2.70476 0.00000 0.00000 0.00083 0.00083 2.70559 D20 -1.43453 0.00000 0.00000 0.00080 0.00080 -1.43373 D21 2.07062 0.00000 0.00000 0.00151 0.00151 2.07213 D22 2.52949 0.00000 0.00000 0.00152 0.00152 2.53101 D23 1.67655 0.00000 0.00000 0.00054 0.00054 1.67709 D24 -2.46274 0.00000 0.00000 0.00051 0.00051 -2.46223 D25 2.02962 0.00001 0.00000 -0.00120 -0.00120 2.02842 D26 3.10276 0.00000 0.00000 -0.00032 -0.00032 3.10243 D27 -0.62548 0.00000 0.00000 0.00047 0.00047 -0.62501 D28 1.17367 0.00000 0.00000 0.00197 0.00197 1.17564 D29 0.31550 -0.00001 0.00000 -0.00007 -0.00007 0.31543 D30 2.87045 0.00000 0.00000 0.00072 0.00072 2.87117 D31 -1.61359 -0.00001 0.00000 0.00222 0.00222 -1.61137 D32 2.34018 -0.00001 0.00000 -0.00085 -0.00085 2.33933 D33 -1.38805 -0.00001 0.00000 -0.00005 -0.00006 -1.38811 D34 0.41109 -0.00001 0.00000 0.00145 0.00144 0.41254 D35 1.98449 -0.00002 0.00000 -0.00073 -0.00073 1.98376 D36 -1.74375 -0.00002 0.00000 0.00006 0.00006 -1.74369 D37 0.05540 -0.00002 0.00000 0.00156 0.00156 0.05696 D38 2.70476 0.00002 0.00000 0.00098 0.00098 2.70574 D39 1.67643 0.00001 0.00000 0.00100 0.00100 1.67743 D40 2.15629 0.00000 0.00000 -0.00220 -0.00220 2.15409 D41 -1.43408 0.00001 0.00000 0.00025 0.00025 -1.43383 D42 -2.46241 0.00000 0.00000 0.00027 0.00027 -2.46214 D43 -1.98255 -0.00001 0.00000 -0.00293 -0.00293 -1.98548 D44 3.09869 0.00001 0.00000 0.00206 0.00206 3.10075 D45 2.07036 0.00000 0.00000 0.00209 0.00209 2.07245 D46 2.55022 -0.00001 0.00000 -0.00111 -0.00111 2.54911 D47 -2.72570 0.00001 0.00000 0.00224 0.00224 -2.72346 D48 2.52915 0.00000 0.00000 0.00227 0.00227 2.53142 D49 3.00901 -0.00001 0.00000 -0.00093 -0.00093 3.00808 D50 0.90227 0.00000 0.00000 0.00154 0.00154 0.90381 D51 -2.41948 0.00000 0.00000 -0.00017 -0.00017 -2.41965 D52 2.41948 0.00000 0.00000 0.00002 0.00002 2.41950 D53 -3.14120 0.00000 0.00000 -0.00154 -0.00154 3.14045 D54 -1.69791 0.00000 0.00000 0.00126 0.00126 -1.69665 D55 3.14105 0.00000 0.00000 0.00145 0.00145 -3.14069 D56 -2.41962 0.00000 0.00000 -0.00012 -0.00012 -2.41974 D57 3.14127 0.00001 0.00000 0.00138 0.00139 -3.14053 D58 1.69704 0.00001 0.00000 0.00157 0.00157 1.69862 D59 2.41956 0.00001 0.00000 0.00001 0.00001 2.41957 D60 -2.70515 -0.00002 0.00000 0.00000 -0.00001 -2.70515 D61 -1.67669 -0.00001 0.00000 -0.00025 -0.00025 -1.67695 D62 -2.15507 -0.00001 0.00000 -0.00125 -0.00125 -2.15632 D63 1.43371 -0.00001 0.00000 0.00074 0.00074 1.43445 D64 2.46216 0.00000 0.00000 0.00049 0.00049 2.46265 D65 1.98379 0.00000 0.00000 -0.00050 -0.00050 1.98329 D66 -3.09965 -0.00001 0.00000 0.00110 0.00110 -3.09854 D67 -2.07119 -0.00001 0.00000 0.00085 0.00085 -2.07034 D68 -2.54957 0.00000 0.00000 -0.00014 -0.00014 -2.54971 D69 2.72465 -0.00001 0.00000 0.00118 0.00118 2.72583 D70 -2.53008 -0.00001 0.00000 0.00093 0.00093 -2.52915 D71 -3.00846 0.00000 0.00000 -0.00007 -0.00007 -3.00852 D72 -2.54958 -0.00002 0.00000 -0.00042 -0.00042 -2.55001 D73 -3.00857 -0.00002 0.00000 -0.00014 -0.00014 -3.00871 D74 -2.15495 -0.00002 0.00000 -0.00165 -0.00165 -2.15660 D75 1.98428 -0.00001 0.00000 -0.00151 -0.00151 1.98278 D76 -3.09979 0.00000 0.00000 0.00137 0.00137 -3.09843 D77 2.72440 0.00000 0.00000 0.00165 0.00165 2.72606 D78 -2.70516 0.00000 0.00000 0.00014 0.00014 -2.70502 D79 1.43407 0.00000 0.00000 0.00028 0.00028 1.43435 D80 -2.07144 0.00000 0.00000 0.00139 0.00139 -2.07005 D81 -2.53043 0.00000 0.00000 0.00168 0.00168 -2.52875 D82 -1.67681 0.00000 0.00000 0.00017 0.00017 -1.67664 D83 2.46243 0.00000 0.00000 0.00031 0.00030 2.46273 D84 2.02915 0.00000 0.00000 0.00063 0.00063 2.02979 D85 0.90345 -0.00001 0.00000 -0.00159 -0.00159 0.90185 D86 -0.41236 0.00000 0.00000 0.00231 0.00231 -0.41005 D87 -0.05672 0.00000 0.00000 0.00252 0.00252 -0.05420 D88 -1.17547 0.00000 0.00000 0.00223 0.00223 -1.17324 D89 1.61159 -0.00001 0.00000 0.00181 0.00181 1.61340 D90 -2.33978 0.00001 0.00000 0.00088 0.00088 -2.33890 D91 -1.98414 0.00000 0.00000 0.00108 0.00108 -1.98305 D92 -3.10289 0.00001 0.00000 0.00079 0.00079 -3.10210 D93 -0.31583 0.00000 0.00000 0.00037 0.00037 -0.31546 D94 1.38784 0.00001 0.00000 0.00190 0.00190 1.38974 D95 1.74348 0.00000 0.00000 0.00211 0.00211 1.74559 D96 0.62473 0.00001 0.00000 0.00182 0.00182 0.62655 D97 -2.87140 0.00000 0.00000 0.00140 0.00140 -2.87000 D98 0.41115 0.00000 0.00000 0.00175 0.00176 0.41290 D99 2.33908 0.00000 0.00000 0.00102 0.00102 2.34010 D100 -1.38843 -0.00001 0.00000 0.00033 0.00033 -1.38810 D101 0.05528 0.00000 0.00000 0.00225 0.00225 0.05753 D102 1.98321 0.00000 0.00000 0.00152 0.00152 1.98473 D103 -1.74430 0.00000 0.00000 0.00083 0.00083 -1.74347 D104 1.17449 0.00000 0.00000 0.00090 0.00090 1.17539 D105 3.10242 0.00000 0.00000 0.00017 0.00017 3.10259 D106 -0.62509 -0.00001 0.00000 -0.00052 -0.00052 -0.62561 D107 -1.61258 0.00000 0.00000 0.00132 0.00132 -1.61126 D108 0.31535 0.00000 0.00000 0.00059 0.00059 0.31594 D109 2.87103 0.00000 0.00000 -0.00010 -0.00010 2.87092 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003995 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-6.397128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303134 1.367457 -0.246075 2 1 0 -1.214610 0.833055 -0.449442 3 1 0 -0.387639 2.431345 -0.368136 4 6 0 0.912901 0.755401 -0.522331 5 6 0 2.109203 1.397452 -0.228752 6 1 0 0.927124 -0.313207 -0.646172 7 1 0 3.036680 0.886291 -0.419149 8 1 0 2.168649 2.463262 -0.349026 9 6 0 -0.317545 1.368354 1.774237 10 1 0 -1.244301 1.880795 1.964863 11 1 0 -0.378172 0.302618 1.895111 12 6 0 0.879252 2.009697 2.068504 13 6 0 2.094588 1.396206 1.791607 14 1 0 0.866064 3.078258 2.192798 15 1 0 3.006550 1.929539 1.995831 16 1 0 2.177825 0.332008 1.912671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075979 0.000000 3 H 1.074196 1.801394 0.000000 4 C 1.389126 2.130175 2.126962 0.000000 5 C 2.412586 3.378606 2.706028 1.389085 0.000000 6 H 2.120906 2.437138 3.055891 1.075854 2.120827 7 H 3.378733 4.251731 3.757094 2.130309 1.075988 8 H 2.705752 3.756873 2.556559 2.126905 1.074220 9 C 2.020364 2.456831 2.392619 2.676552 3.146731 10 H 2.457145 2.632016 2.545557 3.479391 4.036281 11 H 2.392529 2.545176 3.107066 2.777752 3.449129 12 C 2.677273 3.479769 2.778492 2.878683 2.676754 13 C 3.146751 4.036115 3.449269 2.676064 2.020412 14 H 3.200307 4.043708 2.923808 3.573483 3.199126 15 H 4.036841 4.999982 4.166614 3.478951 2.457054 16 H 3.447825 4.164041 4.023792 2.776423 2.392817 6 7 8 9 10 6 H 0.000000 7 H 2.437327 0.000000 8 H 3.055889 1.801453 0.000000 9 C 3.199254 4.036601 3.447931 0.000000 10 H 4.043048 4.999935 4.164322 1.076016 0.000000 11 H 2.922526 4.166256 4.023783 1.074281 1.801579 12 C 3.573184 3.479217 2.777178 1.389330 2.129985 13 C 3.198098 2.456622 2.392990 2.412356 3.378316 14 H 4.423292 4.042098 2.921612 2.121296 2.437112 15 H 4.041547 2.630856 2.546624 3.378408 4.251243 16 H 2.920314 2.546026 3.107668 2.705558 3.756648 11 12 13 14 15 11 H 0.000000 12 C 2.127275 0.000000 13 C 2.705769 1.389275 0.000000 14 H 3.056292 1.075847 2.121208 0.000000 15 H 3.756775 2.130047 1.076024 2.437218 0.000000 16 H 2.556225 2.127255 1.074291 3.056317 1.801612 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 -0.977530 1.206214 -0.256075 2 1 0 -1.300968 2.125411 0.200209 3 1 0 -0.824604 1.278862 -1.316845 4 6 0 -1.412078 -0.000456 0.277579 5 6 0 -0.976852 -1.206372 -0.257120 6 1 0 -1.803343 -0.001047 1.279763 7 1 0 -1.299906 -2.126319 0.197944 8 1 0 -0.823124 -1.277696 -1.317889 9 6 0 0.976831 1.206433 0.256117 10 1 0 1.300425 2.125642 -0.200120 11 1 0 0.823714 1.278933 1.316956 12 6 0 1.412539 0.000026 -0.277717 13 6 0 0.977012 -1.205923 0.257155 14 1 0 1.804219 -0.000421 -1.279731 15 1 0 1.301004 -2.125600 -0.197873 16 1 0 0.823056 -1.277292 1.317959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904492 4.0341977 2.4716992 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7633117900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321991 A.U. after 13 cycles Convg = 0.7622D-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 -0.000022035 0.000126759 0.000069064 2 1 0.000018831 -0.000020133 -0.000030821 3 1 -0.000023497 0.000059324 0.000056446 4 6 0.000010858 -0.000360938 -0.000137216 5 6 0.000026612 0.000108651 0.000055385 6 1 -0.000003386 -0.000024321 0.000002964 7 1 -0.000036232 -0.000027850 -0.000043754 8 1 0.000034775 0.000038429 0.000067379 9 6 0.000006185 0.000035208 0.000082355 10 1 -0.000009028 -0.000036220 -0.000006367 11 1 -0.000010685 0.000017575 -0.000057544 12 6 -0.000012984 0.000010825 -0.000084972 13 6 0.000008050 0.000069249 0.000096266 14 1 -0.000001998 0.000004089 -0.000004151 15 1 -0.000001925 -0.000030696 -0.000005441 16 1 0.000016460 0.000030048 -0.000059592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360938 RMS 0.000071812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066858 RMS 0.000014737 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02570 -0.00074 0.00579 0.00710 0.00746 Eigenvalues --- 0.00810 0.00950 0.00966 0.01114 0.01191 Eigenvalues --- 0.01203 0.01214 0.01253 0.01377 0.01482 Eigenvalues --- 0.01556 0.01591 0.01935 0.02029 0.02640 Eigenvalues --- 0.03113 0.03436 0.03624 0.04663 0.05612 Eigenvalues --- 0.05992 0.06066 0.07095 0.17985 0.22917 Eigenvalues --- 0.23209 0.26328 0.26444 0.27237 0.28384 Eigenvalues --- 0.28940 0.31494 0.31603 0.31875 0.33518 Eigenvalues --- 0.39063 0.39110 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R22 1 -0.30951 0.30498 -0.18455 0.17539 0.17318 R8 R9 R6 R26 R23 1 -0.16919 -0.15844 -0.15134 0.15033 0.14049 RFO step: Lambda0=7.611912038D-10 Lambda=-7.42037285D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03339723 RMS(Int)= 0.00159607 Iteration 2 RMS(Cart)= 0.00081339 RMS(Int)= 0.00087628 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00087628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00000 0.00000 0.00179 0.00242 2.03573 R2 2.02994 0.00004 0.00000 0.00176 0.00240 2.03234 R3 2.62507 0.00007 0.00000 0.01284 0.01489 2.63995 R4 3.81793 -0.00001 0.00000 -0.02112 -0.02172 3.79622 R5 4.64333 -0.00001 0.00000 -0.01259 -0.01197 4.63136 R6 4.52122 -0.00002 0.00000 -0.04754 -0.04732 4.47390 R7 5.05931 -0.00001 0.00000 0.01870 0.01691 5.07622 R8 4.64274 0.00001 0.00000 -0.01326 -0.01268 4.63005 R9 4.52139 -0.00001 0.00000 -0.03156 -0.03133 4.49007 R10 5.25059 0.00000 0.00000 0.10124 0.10043 5.35102 R11 2.62499 0.00006 0.00000 0.00842 0.00992 2.63491 R12 2.03307 0.00002 0.00000 0.00014 0.00014 2.03321 R13 5.05795 0.00004 0.00000 0.04734 0.04591 5.10386 R14 5.24919 0.00000 0.00000 0.11090 0.11033 5.35952 R15 5.43992 0.00004 0.00000 0.00747 0.00742 5.44734 R16 5.05703 0.00004 0.00000 -0.02470 -0.02577 5.03126 R17 5.24668 0.00000 0.00000 -0.08907 -0.08996 5.15672 R18 2.03332 -0.00001 0.00000 0.00076 0.00094 2.03427 R19 2.02998 0.00003 0.00000 0.00282 0.00285 2.03283 R20 5.05833 0.00000 0.00000 -0.05187 -0.05268 5.00565 R21 3.81803 0.00000 0.00000 -0.02079 -0.02063 3.79740 R22 4.64316 -0.00001 0.00000 -0.01837 -0.01779 4.62537 R23 4.52177 -0.00002 0.00000 -0.02263 -0.02185 4.49992 R24 4.64234 0.00001 0.00000 -0.01601 -0.01539 4.62696 R25 5.24811 0.00000 0.00000 -0.09732 -0.09808 5.15003 R26 4.52210 -0.00001 0.00000 -0.00886 -0.00822 4.51388 R27 2.03338 0.00000 0.00000 0.00166 0.00224 2.03562 R28 2.03010 0.00001 0.00000 -0.00445 -0.00397 2.02612 R29 2.62545 -0.00001 0.00000 0.00153 0.00376 2.62921 R30 2.62535 -0.00001 0.00000 -0.00205 -0.00085 2.62450 R31 2.03306 0.00000 0.00000 0.00075 0.00075 2.03380 R32 2.03339 -0.00001 0.00000 0.00084 0.00102 2.03441 R33 2.03012 0.00001 0.00000 -0.00246 -0.00241 2.02771 A1 1.98644 0.00000 0.00000 -0.00037 -0.00076 1.98568 A2 2.07732 -0.00003 0.00000 -0.02634 -0.02640 2.05091 A3 1.52013 0.00001 0.00000 0.04297 0.04474 1.56487 A4 1.49225 0.00000 0.00000 -0.04287 -0.04128 1.45097 A5 2.28718 0.00000 0.00000 -0.00383 -0.00593 2.28125 A6 2.07447 0.00003 0.00000 0.01298 0.01338 2.08785 A7 1.43558 -0.00001 0.00000 -0.04938 -0.04793 1.38765 A8 2.14126 -0.00001 0.00000 -0.01147 -0.01490 2.12636 A9 2.22219 0.00000 0.00000 0.02874 0.02526 2.24746 A10 0.76077 0.00000 0.00000 0.00431 0.00437 0.76514 A11 0.85150 0.00000 0.00000 -0.00506 -0.00443 0.84707 A12 0.85914 0.00000 0.00000 0.00422 0.00510 0.86424 A13 2.10392 -0.00004 0.00000 -0.01140 -0.01275 2.09117 A14 2.06247 0.00002 0.00000 0.00569 0.00646 2.06893 A15 1.68010 -0.00003 0.00000 0.00365 0.00236 1.68246 A16 1.86670 -0.00001 0.00000 -0.00647 -0.00780 1.85890 A17 2.06240 0.00002 0.00000 0.00075 0.00096 2.06336 A18 1.67973 -0.00003 0.00000 -0.02405 -0.02488 1.65485 A19 1.86679 -0.00001 0.00000 -0.00070 -0.00284 1.86395 A20 1.90955 0.00001 0.00000 0.03534 0.03498 1.94453 A21 1.51519 0.00001 0.00000 0.04223 0.04273 1.55792 A22 2.13713 0.00001 0.00000 0.00279 0.00232 2.13945 A23 1.90873 0.00001 0.00000 -0.02413 -0.02424 1.88449 A24 1.51423 0.00001 0.00000 -0.02857 -0.02840 1.48583 A25 0.93507 -0.00001 0.00000 0.00084 0.00127 0.93634 A26 1.03776 0.00000 0.00000 0.01226 0.01253 1.05028 A27 0.77034 0.00000 0.00000 -0.00538 -0.00486 0.76548 A28 1.03765 0.00000 0.00000 0.00381 0.00413 1.04178 A29 0.95652 0.00001 0.00000 0.01792 0.01823 0.97475 A30 0.77050 0.00000 0.00000 0.00808 0.00827 0.77877 A31 2.07758 -0.00003 0.00000 -0.01342 -0.01357 2.06401 A32 2.07440 0.00004 0.00000 0.01655 0.01702 2.09142 A33 2.22178 0.00000 0.00000 -0.00302 -0.00540 2.21638 A34 1.98650 0.00000 0.00000 -0.00245 -0.00242 1.98408 A35 2.28709 0.00001 0.00000 0.01047 0.01003 2.29712 A36 1.51905 0.00001 0.00000 -0.01860 -0.01799 1.50107 A37 1.49283 0.00000 0.00000 0.01792 0.01834 1.51117 A38 1.43670 -0.00002 0.00000 0.02158 0.02206 1.45876 A39 2.14170 -0.00001 0.00000 0.01009 0.00971 2.15142 A40 0.85165 0.00000 0.00000 0.00662 0.00694 0.85859 A41 0.85921 0.00000 0.00000 0.01098 0.01139 0.87060 A42 0.76076 0.00000 0.00000 0.00252 0.00244 0.76320 A43 0.76073 0.00001 0.00000 0.00438 0.00447 0.76520 A44 0.85178 0.00000 0.00000 -0.00837 -0.00789 0.84389 A45 1.52040 0.00000 0.00000 0.04332 0.04513 1.56554 A46 1.43547 -0.00002 0.00000 -0.05707 -0.05558 1.37989 A47 2.22284 0.00000 0.00000 0.01794 0.01387 2.23671 A48 0.85915 0.00003 0.00000 0.00297 0.00365 0.86280 A49 1.49253 -0.00001 0.00000 -0.04133 -0.03979 1.45274 A50 2.14104 0.00000 0.00000 -0.01949 -0.02274 2.11830 A51 2.28765 0.00001 0.00000 -0.00537 -0.00725 2.28040 A52 1.98658 -0.00001 0.00000 -0.00051 -0.00078 1.98580 A53 2.07666 0.00000 0.00000 -0.01703 -0.01716 2.05950 A54 2.07457 0.00001 0.00000 0.01368 0.01448 2.08905 A55 0.93490 0.00001 0.00000 0.00411 0.00455 0.93945 A56 1.03753 0.00002 0.00000 0.01337 0.01373 1.05126 A57 1.67911 0.00001 0.00000 -0.01033 -0.01107 1.66804 A58 1.90999 0.00000 0.00000 0.03733 0.03708 1.94707 A59 0.77013 0.00002 0.00000 -0.00181 -0.00137 0.76876 A60 1.03746 0.00002 0.00000 0.00415 0.00453 1.04199 A61 0.95638 0.00002 0.00000 0.01398 0.01440 0.97077 A62 1.86617 0.00002 0.00000 0.00865 0.00715 1.87333 A63 1.51577 -0.00001 0.00000 0.04204 0.04251 1.55828 A64 0.77027 0.00002 0.00000 0.01183 0.01214 0.78241 A65 2.13754 0.00001 0.00000 0.00905 0.00865 2.14620 A66 1.67947 0.00001 0.00000 0.01777 0.01630 1.69577 A67 1.90918 0.00000 0.00000 -0.02217 -0.02225 1.88693 A68 1.86602 0.00002 0.00000 0.00404 0.00219 1.86821 A69 1.51482 -0.00001 0.00000 -0.02853 -0.02831 1.48651 A70 2.10309 0.00001 0.00000 0.01111 0.00983 2.11292 A71 2.06281 0.00000 0.00000 -0.00225 -0.00164 2.06117 A72 2.06275 0.00000 0.00000 -0.00724 -0.00687 2.05588 A73 0.85197 0.00000 0.00000 0.00231 0.00266 0.85463 A74 0.85919 0.00002 0.00000 0.01038 0.01092 0.87011 A75 2.28769 0.00001 0.00000 0.00714 0.00645 2.29414 A76 0.76074 0.00000 0.00000 0.00229 0.00223 0.76297 A77 2.22245 0.00000 0.00000 -0.01397 -0.01578 2.20667 A78 1.51943 0.00000 0.00000 -0.01976 -0.01915 1.50028 A79 1.43648 -0.00002 0.00000 0.01502 0.01553 1.45200 A80 1.49325 -0.00001 0.00000 0.01772 0.01817 1.51142 A81 2.14139 -0.00001 0.00000 0.00313 0.00281 2.14420 A82 2.07683 0.00000 0.00000 -0.00131 -0.00145 2.07538 A83 2.07460 0.00001 0.00000 0.01479 0.01501 2.08961 A84 1.98662 -0.00001 0.00000 -0.00272 -0.00278 1.98384 D1 -3.10204 0.00000 0.00000 0.03756 0.03861 -3.06344 D2 -0.31506 0.00000 0.00000 0.02222 0.02258 -0.29248 D3 -2.33825 -0.00001 0.00000 0.04656 0.04764 -2.29061 D4 -1.98221 -0.00002 0.00000 0.05783 0.05848 -1.92373 D5 0.62588 0.00000 0.00000 0.06283 0.06351 0.68939 D6 -2.87032 -0.00001 0.00000 0.04748 0.04748 -2.82284 D7 1.38968 -0.00001 0.00000 0.07182 0.07254 1.46221 D8 1.74571 -0.00002 0.00000 0.08310 0.08338 1.82909 D9 -1.17351 -0.00001 0.00000 0.10177 0.10297 -1.07054 D10 1.61348 -0.00002 0.00000 0.08643 0.08694 1.70042 D11 -0.40971 -0.00002 0.00000 0.11076 0.11200 -0.29771 D12 -0.05368 -0.00003 0.00000 0.12204 0.12285 0.06917 D13 2.54932 -0.00001 0.00000 -0.04522 -0.04485 2.50447 D14 3.00820 -0.00001 0.00000 -0.04188 -0.04160 2.96660 D15 2.15428 -0.00001 0.00000 -0.09809 -0.09741 2.05687 D16 -1.98504 -0.00001 0.00000 -0.09793 -0.09732 -2.08237 D17 3.10063 0.00000 0.00000 0.09540 0.09473 -3.08782 D18 -2.72367 0.00000 0.00000 0.09874 0.09798 -2.62569 D19 2.70559 0.00000 0.00000 0.04253 0.04217 2.74776 D20 -1.43373 0.00000 0.00000 0.04269 0.04226 -1.39147 D21 2.07213 0.00000 0.00000 0.08901 0.08907 2.16120 D22 2.53101 0.00000 0.00000 0.09235 0.09232 2.62333 D23 1.67709 0.00000 0.00000 0.03614 0.03651 1.71360 D24 -2.46223 0.00000 0.00000 0.03630 0.03660 -2.42564 D25 2.02842 -0.00001 0.00000 -0.08516 -0.08475 1.94367 D26 3.10243 0.00000 0.00000 0.01269 0.01206 3.11449 D27 -0.62501 0.00000 0.00000 0.01315 0.01308 -0.61193 D28 1.17564 0.00001 0.00000 0.05750 0.05721 1.23285 D29 0.31543 0.00001 0.00000 0.02705 0.02693 0.34236 D30 2.87117 0.00001 0.00000 0.02752 0.02796 2.89913 D31 -1.61137 0.00001 0.00000 0.07187 0.07209 -1.53928 D32 2.33933 0.00001 0.00000 0.05404 0.05299 2.39232 D33 -1.38811 0.00001 0.00000 0.05450 0.05401 -1.33410 D34 0.41254 0.00002 0.00000 0.09885 0.09814 0.51068 D35 1.98376 0.00002 0.00000 0.07716 0.07667 2.06043 D36 -1.74369 0.00002 0.00000 0.07763 0.07769 -1.66599 D37 0.05696 0.00003 0.00000 0.12198 0.12182 0.17878 D38 2.70574 -0.00002 0.00000 0.03281 0.03314 2.73888 D39 1.67743 -0.00002 0.00000 0.02410 0.02495 1.70238 D40 2.15409 0.00000 0.00000 -0.10347 -0.10230 2.05179 D41 -1.43383 -0.00001 0.00000 0.03450 0.03408 -1.39975 D42 -2.46214 -0.00001 0.00000 0.02579 0.02589 -2.43625 D43 -1.98548 0.00001 0.00000 -0.10178 -0.10136 -2.08684 D44 3.10075 -0.00002 0.00000 0.08904 0.08864 -3.09379 D45 2.07245 -0.00001 0.00000 0.08033 0.08045 2.15290 D46 2.54911 0.00000 0.00000 -0.04724 -0.04680 2.50231 D47 -2.72346 -0.00002 0.00000 0.08976 0.08908 -2.63438 D48 2.53142 -0.00001 0.00000 0.08105 0.08089 2.61231 D49 3.00808 0.00000 0.00000 -0.04652 -0.04636 2.96172 D50 0.90381 -0.00001 0.00000 0.06677 0.06663 0.97044 D51 -2.41965 0.00000 0.00000 0.00009 -0.00008 -2.41973 D52 2.41950 0.00000 0.00000 -0.01456 -0.01460 2.40490 D53 3.14045 0.00000 0.00000 -0.08342 -0.08349 3.05696 D54 -1.69665 0.00001 0.00000 0.09072 0.09023 -1.60642 D55 -3.14069 0.00000 0.00000 0.07607 0.07571 -3.06498 D56 -2.41974 0.00001 0.00000 0.00721 0.00682 -2.41292 D57 -3.14053 -0.00001 0.00000 0.06273 0.06240 -3.07813 D58 1.69862 -0.00001 0.00000 0.04808 0.04788 1.74650 D59 2.41957 -0.00001 0.00000 -0.02078 -0.02101 2.39856 D60 -2.70515 0.00002 0.00000 0.01426 0.01511 -2.69005 D61 -1.67695 0.00002 0.00000 0.01118 0.01150 -1.66545 D62 -2.15632 0.00000 0.00000 -0.06741 -0.06708 -2.22340 D63 1.43445 0.00001 0.00000 0.01473 0.01529 1.44974 D64 2.46265 0.00000 0.00000 0.01165 0.01168 2.47434 D65 1.98329 -0.00001 0.00000 -0.06694 -0.06690 1.91639 D66 -3.09854 0.00001 0.00000 0.07609 0.07601 -3.02253 D67 -2.07034 0.00001 0.00000 0.07301 0.07240 -1.99794 D68 -2.54971 -0.00001 0.00000 -0.00558 -0.00618 -2.55588 D69 2.72583 0.00001 0.00000 0.08800 0.08791 2.81374 D70 -2.52915 0.00001 0.00000 0.08492 0.08430 -2.44485 D71 -3.00852 -0.00001 0.00000 0.00633 0.00573 -3.00280 D72 -2.55001 0.00001 0.00000 -0.00419 -0.00488 -2.55488 D73 -3.00871 0.00001 0.00000 0.00436 0.00382 -3.00489 D74 -2.15660 0.00002 0.00000 -0.06921 -0.06938 -2.22597 D75 1.98278 0.00001 0.00000 -0.06748 -0.06739 1.91538 D76 -3.09843 0.00000 0.00000 0.07054 0.07026 -3.02817 D77 2.72606 0.00000 0.00000 0.07910 0.07896 2.80501 D78 -2.70502 0.00000 0.00000 0.00552 0.00576 -2.69926 D79 1.43435 0.00000 0.00000 0.00726 0.00774 1.44210 D80 -2.07005 0.00000 0.00000 0.06541 0.06474 -2.00531 D81 -2.52875 0.00000 0.00000 0.07396 0.07343 -2.45532 D82 -1.67664 0.00000 0.00000 0.00039 0.00024 -1.67640 D83 2.46273 0.00000 0.00000 0.00212 0.00222 2.46495 D84 2.02979 0.00001 0.00000 0.05514 0.05489 2.08467 D85 0.90185 0.00001 0.00000 -0.04030 -0.04005 0.86180 D86 -0.41005 0.00000 0.00000 0.12017 0.12109 -0.28896 D87 -0.05420 0.00000 0.00000 0.13674 0.13733 0.08313 D88 -1.17324 -0.00001 0.00000 0.10074 0.10165 -1.07159 D89 1.61340 0.00000 0.00000 0.10430 0.10439 1.71778 D90 -2.33890 -0.00001 0.00000 0.05539 0.05652 -2.28238 D91 -1.98305 0.00000 0.00000 0.07196 0.07276 -1.91030 D92 -3.10210 -0.00001 0.00000 0.03597 0.03708 -3.06502 D93 -0.31546 0.00000 0.00000 0.03952 0.03982 -0.27564 D94 1.38974 -0.00001 0.00000 0.06258 0.06315 1.45289 D95 1.74559 -0.00001 0.00000 0.07915 0.07938 1.82497 D96 0.62655 -0.00002 0.00000 0.04316 0.04371 0.67025 D97 -2.87000 -0.00001 0.00000 0.04671 0.04644 -2.82356 D98 0.41290 0.00000 0.00000 0.08820 0.08729 0.50019 D99 2.34010 0.00001 0.00000 0.04437 0.04358 2.38368 D100 -1.38810 0.00001 0.00000 0.06315 0.06291 -1.32519 D101 0.05753 -0.00001 0.00000 0.10533 0.10502 0.16255 D102 1.98473 0.00000 0.00000 0.06149 0.06131 2.04604 D103 -1.74347 0.00001 0.00000 0.08028 0.08063 -1.66284 D104 1.17539 0.00000 0.00000 0.05753 0.05651 1.23191 D105 3.10259 0.00001 0.00000 0.01369 0.01281 3.11540 D106 -0.62561 0.00002 0.00000 0.03248 0.03213 -0.59348 D107 -1.61126 -0.00001 0.00000 0.05299 0.05276 -1.55850 D108 0.31594 0.00000 0.00000 0.00915 0.00906 0.32499 D109 2.87092 0.00001 0.00000 0.02794 0.02838 2.89930 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.189453 0.001800 NO RMS Displacement 0.033352 0.001200 NO Predicted change in Energy=-2.084990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307847 1.328994 -0.237027 2 1 0 -1.188806 0.737412 -0.422589 3 1 0 -0.452779 2.383166 -0.393055 4 6 0 0.930364 0.751553 -0.528599 5 6 0 2.104795 1.436919 -0.220140 6 1 0 0.982606 -0.315455 -0.656614 7 1 0 3.045183 0.957891 -0.432342 8 1 0 2.136982 2.508775 -0.305469 9 6 0 -0.326021 1.408544 1.770187 10 1 0 -1.222306 1.981049 1.941289 11 1 0 -0.452455 0.353800 1.915431 12 6 0 0.895925 2.003626 2.067660 13 6 0 2.093852 1.359037 1.787818 14 1 0 0.920181 3.070987 2.203490 15 1 0 3.019602 1.861629 2.010039 16 1 0 2.154157 0.290606 1.866462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077261 0.000000 3 H 1.075467 1.803084 0.000000 4 C 1.397003 2.121867 2.143272 0.000000 5 C 2.415114 3.373144 2.732484 1.394332 0.000000 6 H 2.132026 2.424526 3.067955 1.075929 2.126178 7 H 3.379152 4.239736 3.777391 2.127040 1.076488 8 H 2.715466 3.769922 2.594285 2.143255 1.075729 9 C 2.008872 2.450119 2.376041 2.700844 3.141827 10 H 2.450810 2.671268 2.490588 3.499427 4.004679 11 H 2.367486 2.481070 3.073668 2.836138 3.503333 12 C 2.686220 3.485791 2.831638 2.882609 2.648878 13 C 3.141506 4.006015 3.505764 2.662429 2.009498 14 H 3.240172 4.097522 3.016648 3.583879 3.153961 15 H 4.050299 4.989212 4.254914 3.470139 2.447642 16 H 3.400644 4.076124 4.034890 2.728820 2.381256 6 7 8 9 10 6 H 0.000000 7 H 2.434323 0.000000 8 H 3.071183 1.801712 0.000000 9 C 3.251775 4.052066 3.403710 0.000000 10 H 4.109095 4.989231 4.075688 1.077202 0.000000 11 H 3.020384 4.255636 4.035034 1.072179 1.800355 12 C 3.578732 3.458740 2.725278 1.391318 2.122117 13 C 3.164497 2.448481 2.388642 2.420444 3.377478 14 H 4.433067 3.991042 2.844567 2.122378 2.418049 15 H 4.000011 2.604347 2.561132 3.384672 4.244145 16 H 2.847061 2.554153 3.104489 2.722194 3.776731 11 12 13 14 15 11 H 0.000000 12 C 2.136172 0.000000 13 C 2.740523 1.388826 0.000000 14 H 3.057812 1.076243 2.116852 0.000000 15 H 3.786512 2.129198 1.076565 2.430543 0.000000 16 H 2.607838 2.134963 1.073017 3.060524 1.799367 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 0.971016 1.218289 0.221933 2 1 0 1.289696 2.109248 -0.292969 3 1 0 0.847082 1.351072 1.281951 4 6 0 1.420766 -0.008467 -0.272449 5 6 0 0.963618 -1.195603 0.298417 6 1 0 1.820963 -0.044930 -1.270515 7 1 0 1.306728 -2.126864 -0.118541 8 1 0 0.769528 -1.241010 1.355516 9 6 0 -0.988606 1.210854 -0.220101 10 1 0 -1.315501 2.097278 0.297350 11 1 0 -0.858248 1.349533 -1.275252 12 6 0 -1.411085 -0.022452 0.265936 13 6 0 -0.955926 -1.208180 -0.295950 14 1 0 -1.817755 -0.062574 1.261580 15 1 0 -1.286335 -2.143187 0.123079 16 1 0 -0.754852 -1.255213 -1.348910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5763077 4.0484244 2.4723216 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6869661419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618580209 A.U. after 14 cycles Convg = 0.7069D-08 -V/T = 2.0018 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 0.001680184 -0.003714439 -0.002565205 2 1 -0.000816242 0.001845691 0.000040718 3 1 0.001615752 -0.001002607 -0.000184743 4 6 -0.000860275 0.009481332 0.004654932 5 6 -0.000788195 -0.004793769 -0.003328632 6 1 -0.000174559 0.000562460 0.000005692 7 1 0.000600508 0.000602863 0.000521760 8 1 -0.001360292 -0.001667374 -0.000942441 9 6 0.000163082 0.001514139 -0.001268098 10 1 -0.000064621 -0.001358261 0.000250177 11 1 0.001089880 -0.001436918 0.001017636 12 6 -0.000206251 -0.001115447 0.001061671 13 6 0.000513945 0.001831878 -0.000380176 14 1 -0.000166192 -0.000245197 -0.000279755 15 1 -0.000319348 0.000026953 -0.000036185 16 1 -0.000907377 -0.000531304 0.001432650 ------------------------------------------------------------------- Cartesian Forces: Max 0.009481332 RMS 0.002064106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002478152 RMS 0.000464555 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02567 0.00147 0.00580 0.00727 0.00746 Eigenvalues --- 0.00813 0.00950 0.00967 0.01112 0.01192 Eigenvalues --- 0.01201 0.01211 0.01252 0.01379 0.01481 Eigenvalues --- 0.01571 0.01591 0.01933 0.02027 0.02647 Eigenvalues --- 0.03112 0.03432 0.03635 0.04650 0.05582 Eigenvalues --- 0.05962 0.06058 0.07198 0.17918 0.22835 Eigenvalues --- 0.23219 0.26219 0.26450 0.27069 0.28342 Eigenvalues --- 0.28905 0.31452 0.31549 0.31797 0.33447 Eigenvalues --- 0.39067 0.39109 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R22 1 -0.31119 0.30393 -0.18404 0.17411 0.17192 R8 R9 R6 R26 R23 1 -0.16859 -0.16099 -0.15482 0.14909 0.13940 RFO step: Lambda0=3.227203426D-06 Lambda=-1.12710613D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02005935 RMS(Int)= 0.00059606 Iteration 2 RMS(Cart)= 0.00030685 RMS(Int)= 0.00033451 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00033451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03573 -0.00034 0.00000 -0.00244 -0.00220 2.03353 R2 2.03234 -0.00091 0.00000 -0.00334 -0.00298 2.02935 R3 2.63995 -0.00229 0.00000 -0.01581 -0.01506 2.62490 R4 3.79622 0.00046 0.00000 0.02127 0.02096 3.81718 R5 4.63136 0.00029 0.00000 0.00920 0.00940 4.64076 R6 4.47390 0.00086 0.00000 0.04236 0.04229 4.51620 R7 5.07622 0.00000 0.00000 -0.00150 -0.00215 5.07407 R8 4.63005 0.00007 0.00000 0.01335 0.01352 4.64357 R9 4.49007 0.00001 0.00000 0.02471 0.02464 4.51471 R10 5.35102 -0.00058 0.00000 -0.05582 -0.05604 5.29498 R11 2.63491 -0.00248 0.00000 -0.01189 -0.01136 2.62355 R12 2.03321 -0.00057 0.00000 0.00004 0.00004 2.03325 R13 5.10386 -0.00106 0.00000 -0.03204 -0.03246 5.07139 R14 5.35952 -0.00037 0.00000 -0.06603 -0.06608 5.29345 R15 5.44734 -0.00130 0.00000 -0.01004 -0.01002 5.43732 R16 5.03126 -0.00083 0.00000 0.00922 0.00883 5.04009 R17 5.15672 -0.00009 0.00000 0.05020 0.04986 5.20659 R18 2.03427 -0.00012 0.00000 -0.00078 -0.00072 2.03355 R19 2.03283 -0.00102 0.00000 -0.00314 -0.00316 2.02967 R20 5.00565 0.00014 0.00000 0.03685 0.03658 5.04223 R21 3.79740 0.00061 0.00000 0.01739 0.01748 3.81488 R22 4.62537 0.00049 0.00000 0.01233 0.01252 4.63789 R23 4.49992 0.00067 0.00000 0.02525 0.02562 4.52554 R24 4.62696 0.00022 0.00000 0.01306 0.01328 4.64024 R25 5.15003 -0.00036 0.00000 0.05800 0.05768 5.20771 R26 4.51388 0.00006 0.00000 0.00991 0.01015 4.52403 R27 2.03562 -0.00064 0.00000 -0.00245 -0.00219 2.03343 R28 2.02612 0.00023 0.00000 0.00342 0.00366 2.02978 R29 2.62921 0.00014 0.00000 -0.00390 -0.00313 2.62608 R30 2.62450 -0.00015 0.00000 -0.00041 -0.00005 2.62445 R31 2.03380 -0.00028 0.00000 -0.00075 -0.00075 2.03305 R32 2.03441 -0.00050 0.00000 -0.00103 -0.00099 2.03343 R33 2.02771 -0.00016 0.00000 0.00248 0.00247 2.03018 A1 1.98568 -0.00001 0.00000 0.00203 0.00187 1.98755 A2 2.05091 0.00082 0.00000 0.02141 0.02140 2.07231 A3 1.56487 -0.00027 0.00000 -0.03025 -0.02958 1.53530 A4 1.45097 0.00026 0.00000 0.02651 0.02716 1.47812 A5 2.28125 0.00001 0.00000 0.00358 0.00276 2.28401 A6 2.08785 -0.00085 0.00000 -0.01235 -0.01230 2.07556 A7 1.38765 0.00040 0.00000 0.03011 0.03070 1.41835 A8 2.12636 0.00012 0.00000 0.01054 0.00892 2.13529 A9 2.24746 -0.00014 0.00000 -0.01746 -0.01867 2.22879 A10 0.76514 -0.00015 0.00000 -0.00375 -0.00371 0.76143 A11 0.84707 -0.00002 0.00000 0.00209 0.00232 0.84938 A12 0.86424 -0.00012 0.00000 -0.00678 -0.00643 0.85781 A13 2.09117 0.00121 0.00000 0.01565 0.01516 2.10633 A14 2.06893 -0.00052 0.00000 -0.00702 -0.00674 2.06219 A15 1.68246 0.00061 0.00000 0.00483 0.00440 1.68686 A16 1.85890 0.00021 0.00000 0.00707 0.00673 1.86562 A17 2.06336 -0.00056 0.00000 -0.00318 -0.00316 2.06020 A18 1.65485 0.00073 0.00000 0.01977 0.01950 1.67436 A19 1.86395 0.00043 0.00000 0.00503 0.00414 1.86809 A20 1.94453 -0.00030 0.00000 -0.02208 -0.02224 1.92229 A21 1.55792 -0.00038 0.00000 -0.02763 -0.02742 1.53050 A22 2.13945 -0.00020 0.00000 -0.00213 -0.00232 2.13712 A23 1.88449 -0.00022 0.00000 0.01241 0.01237 1.89686 A24 1.48583 -0.00020 0.00000 0.01440 0.01443 1.50026 A25 0.93634 0.00020 0.00000 -0.00062 -0.00050 0.93585 A26 1.05028 -0.00012 0.00000 -0.01042 -0.01037 1.03991 A27 0.76548 0.00008 0.00000 0.00198 0.00216 0.76763 A28 1.04178 0.00000 0.00000 -0.00486 -0.00479 1.03699 A29 0.97475 -0.00037 0.00000 -0.01736 -0.01728 0.95747 A30 0.77877 -0.00009 0.00000 -0.00584 -0.00583 0.77294 A31 2.06401 0.00087 0.00000 0.01466 0.01461 2.07862 A32 2.09142 -0.00115 0.00000 -0.01746 -0.01730 2.07412 A33 2.21638 -0.00001 0.00000 0.00042 -0.00039 2.21599 A34 1.98408 0.00022 0.00000 0.00382 0.00386 1.98794 A35 2.29712 -0.00020 0.00000 -0.00669 -0.00676 2.29036 A36 1.50107 -0.00022 0.00000 0.00702 0.00719 1.50826 A37 1.51117 0.00025 0.00000 -0.00621 -0.00613 1.50504 A38 1.45876 0.00040 0.00000 -0.00813 -0.00804 1.45073 A39 2.15142 -0.00002 0.00000 -0.00539 -0.00538 2.14603 A40 0.85859 -0.00010 0.00000 -0.00413 -0.00404 0.85455 A41 0.87060 -0.00031 0.00000 -0.01037 -0.01025 0.86035 A42 0.76320 -0.00015 0.00000 -0.00204 -0.00208 0.76112 A43 0.76520 -0.00026 0.00000 -0.00388 -0.00380 0.76141 A44 0.84389 -0.00019 0.00000 0.00487 0.00499 0.84888 A45 1.56554 -0.00009 0.00000 -0.03229 -0.03158 1.53395 A46 1.37989 0.00054 0.00000 0.03850 0.03907 1.41896 A47 2.23671 -0.00031 0.00000 -0.00593 -0.00742 2.22929 A48 0.86280 -0.00075 0.00000 -0.00490 -0.00467 0.85813 A49 1.45274 0.00053 0.00000 0.02342 0.02408 1.47683 A50 2.11830 0.00009 0.00000 0.01928 0.01782 2.13612 A51 2.28040 -0.00025 0.00000 0.00292 0.00217 2.28256 A52 1.98580 0.00012 0.00000 0.00114 0.00103 1.98683 A53 2.05950 0.00033 0.00000 0.01429 0.01425 2.07375 A54 2.08905 -0.00050 0.00000 -0.01462 -0.01430 2.07474 A55 0.93945 -0.00058 0.00000 -0.00418 -0.00405 0.93540 A56 1.05126 -0.00085 0.00000 -0.01150 -0.01138 1.03988 A57 1.66804 -0.00024 0.00000 0.00539 0.00516 1.67321 A58 1.94707 -0.00009 0.00000 -0.02347 -0.02355 1.92352 A59 0.76876 -0.00061 0.00000 -0.00149 -0.00133 0.76743 A60 1.04199 -0.00070 0.00000 -0.00519 -0.00507 1.03692 A61 0.97077 -0.00092 0.00000 -0.01290 -0.01274 0.95803 A62 1.87333 -0.00048 0.00000 -0.00553 -0.00602 1.86731 A63 1.55828 0.00005 0.00000 -0.02651 -0.02633 1.53195 A64 0.78241 -0.00076 0.00000 -0.00969 -0.00959 0.77282 A65 2.14620 -0.00040 0.00000 -0.00774 -0.00787 2.13833 A66 1.69577 -0.00036 0.00000 -0.00965 -0.01021 1.68556 A67 1.88693 0.00006 0.00000 0.01118 0.01117 1.89810 A68 1.86821 -0.00065 0.00000 -0.00279 -0.00344 1.86477 A69 1.48651 0.00026 0.00000 0.01514 0.01519 1.50169 A70 2.11292 0.00004 0.00000 -0.00765 -0.00810 2.10481 A71 2.06117 -0.00007 0.00000 0.00153 0.00173 2.06291 A72 2.05588 -0.00004 0.00000 0.00488 0.00501 2.06090 A73 0.85463 -0.00022 0.00000 -0.00067 -0.00057 0.85406 A74 0.87011 -0.00093 0.00000 -0.00963 -0.00944 0.86067 A75 2.29414 -0.00033 0.00000 -0.00483 -0.00501 2.28913 A76 0.76297 -0.00019 0.00000 -0.00181 -0.00183 0.76114 A77 2.20667 -0.00018 0.00000 0.01030 0.00977 2.21644 A78 1.50028 -0.00002 0.00000 0.00672 0.00687 1.50715 A79 1.45200 0.00046 0.00000 -0.00091 -0.00075 1.45125 A80 1.51142 0.00054 0.00000 -0.00744 -0.00737 1.50404 A81 2.14420 -0.00008 0.00000 0.00256 0.00265 2.14685 A82 2.07538 0.00030 0.00000 0.00476 0.00471 2.08009 A83 2.08961 -0.00068 0.00000 -0.01638 -0.01635 2.07325 A84 1.98384 0.00031 0.00000 0.00337 0.00336 1.98720 D1 -3.06344 -0.00034 0.00000 -0.02573 -0.02545 -3.08889 D2 -0.29248 -0.00009 0.00000 -0.01023 -0.01009 -0.30257 D3 -2.29061 -0.00003 0.00000 -0.02562 -0.02521 -2.31582 D4 -1.92373 0.00020 0.00000 -0.02897 -0.02870 -1.95242 D5 0.68939 -0.00027 0.00000 -0.04584 -0.04561 0.64378 D6 -2.82284 -0.00002 0.00000 -0.03034 -0.03025 -2.85309 D7 1.46221 0.00004 0.00000 -0.04573 -0.04537 1.41685 D8 1.82909 0.00026 0.00000 -0.04908 -0.04885 1.78024 D9 -1.07054 0.00002 0.00000 -0.06609 -0.06575 -1.13629 D10 1.70042 0.00027 0.00000 -0.05059 -0.05039 1.65003 D11 -0.29771 0.00033 0.00000 -0.06598 -0.06551 -0.36322 D12 0.06917 0.00056 0.00000 -0.06933 -0.06899 0.00018 D13 2.50447 0.00052 0.00000 0.02919 0.02929 2.53376 D14 2.96660 0.00059 0.00000 0.02814 0.02821 2.99481 D15 2.05687 0.00070 0.00000 0.05858 0.05882 2.11569 D16 -2.08237 0.00049 0.00000 0.05830 0.05856 -2.02381 D17 -3.08782 -0.00030 0.00000 -0.05799 -0.05827 3.13710 D18 -2.62569 -0.00023 0.00000 -0.05904 -0.05935 -2.68504 D19 2.74776 -0.00012 0.00000 -0.02861 -0.02874 2.71902 D20 -1.39147 -0.00033 0.00000 -0.02889 -0.02899 -1.42047 D21 2.16120 -0.00016 0.00000 -0.05523 -0.05523 2.10597 D22 2.62333 -0.00009 0.00000 -0.05628 -0.05631 2.56702 D23 1.71360 0.00001 0.00000 -0.02585 -0.02570 1.68790 D24 -2.42564 -0.00020 0.00000 -0.02613 -0.02595 -2.45159 D25 1.94367 0.00019 0.00000 0.05371 0.05385 1.99753 D26 3.11449 0.00015 0.00000 -0.00295 -0.00303 3.11146 D27 -0.61193 0.00013 0.00000 0.00037 0.00045 -0.61148 D28 1.23285 -0.00037 0.00000 -0.02787 -0.02778 1.20507 D29 0.34236 -0.00011 0.00000 -0.01758 -0.01762 0.32475 D30 2.89913 -0.00012 0.00000 -0.01426 -0.01413 2.88499 D31 -1.53928 -0.00062 0.00000 -0.04251 -0.04236 -1.58164 D32 2.39232 -0.00020 0.00000 -0.03234 -0.03276 2.35956 D33 -1.33410 -0.00021 0.00000 -0.02901 -0.02928 -1.36337 D34 0.51068 -0.00071 0.00000 -0.05726 -0.05750 0.45318 D35 2.06043 -0.00054 0.00000 -0.04897 -0.04918 2.01124 D36 -1.66599 -0.00055 0.00000 -0.04564 -0.04570 -1.71169 D37 0.17878 -0.00105 0.00000 -0.07389 -0.07393 0.10486 D38 2.73888 0.00049 0.00000 -0.01941 -0.01909 2.71978 D39 1.70238 0.00037 0.00000 -0.01422 -0.01377 1.68861 D40 2.05179 0.00060 0.00000 0.06568 0.06619 2.11798 D41 -1.39975 0.00013 0.00000 -0.02051 -0.02060 -1.42035 D42 -2.43625 0.00001 0.00000 -0.01532 -0.01528 -2.45152 D43 -2.08684 0.00024 0.00000 0.06458 0.06469 -2.02215 D44 -3.09379 0.00014 0.00000 -0.05149 -0.05157 3.13782 D45 2.15290 0.00003 0.00000 -0.04630 -0.04625 2.10665 D46 2.50231 0.00026 0.00000 0.03360 0.03372 2.53602 D47 -2.63438 0.00024 0.00000 -0.04936 -0.04961 -2.68399 D48 2.61231 0.00012 0.00000 -0.04416 -0.04428 2.56803 D49 2.96172 0.00035 0.00000 0.03574 0.03568 2.99740 D50 0.97044 0.00001 0.00000 -0.04075 -0.04081 0.92963 D51 -2.41973 -0.00010 0.00000 -0.00082 -0.00088 -2.42061 D52 2.40490 0.00020 0.00000 0.01074 0.01072 2.41562 D53 3.05696 0.00012 0.00000 0.04906 0.04901 3.10597 D54 -1.60642 -0.00046 0.00000 -0.05792 -0.05813 -1.66455 D55 -3.06498 -0.00016 0.00000 -0.04637 -0.04654 -3.11152 D56 -2.41292 -0.00024 0.00000 -0.00805 -0.00824 -2.42117 D57 -3.07813 0.00016 0.00000 -0.03198 -0.03215 -3.11027 D58 1.74650 0.00046 0.00000 -0.02043 -0.02055 1.72595 D59 2.39856 0.00038 0.00000 0.01789 0.01774 2.41630 D60 -2.69005 -0.00069 0.00000 -0.00942 -0.00900 -2.69904 D61 -1.66545 -0.00039 0.00000 -0.00678 -0.00656 -1.67201 D62 -2.22340 -0.00034 0.00000 0.03224 0.03246 -2.19094 D63 1.44974 -0.00031 0.00000 -0.00812 -0.00789 1.44185 D64 2.47434 -0.00002 0.00000 -0.00548 -0.00546 2.46888 D65 1.91639 0.00003 0.00000 0.03354 0.03356 1.94995 D66 -3.02253 -0.00051 0.00000 -0.04426 -0.04428 -3.06682 D67 -1.99794 -0.00021 0.00000 -0.04162 -0.04185 -2.03979 D68 -2.55588 -0.00016 0.00000 -0.00260 -0.00283 -2.55871 D69 2.81374 -0.00064 0.00000 -0.05297 -0.05300 2.76074 D70 -2.44485 -0.00035 0.00000 -0.05033 -0.05057 -2.49542 D71 -3.00280 -0.00030 0.00000 -0.01131 -0.01155 -3.01434 D72 -2.55488 -0.00056 0.00000 -0.00127 -0.00153 -2.55641 D73 -3.00489 -0.00061 0.00000 -0.00663 -0.00684 -3.01173 D74 -2.22597 -0.00054 0.00000 0.03738 0.03734 -2.18863 D75 1.91538 -0.00032 0.00000 0.03620 0.03626 1.95164 D76 -3.02817 -0.00008 0.00000 -0.03766 -0.03781 -3.06598 D77 2.80501 -0.00013 0.00000 -0.04302 -0.04312 2.76189 D78 -2.69926 -0.00005 0.00000 0.00099 0.00106 -2.69820 D79 1.44210 0.00017 0.00000 -0.00019 -0.00003 1.44207 D80 -2.00531 -0.00009 0.00000 -0.03346 -0.03374 -2.03905 D81 -2.45532 -0.00014 0.00000 -0.03882 -0.03905 -2.49436 D82 -1.67640 -0.00006 0.00000 0.00520 0.00513 -1.67127 D83 2.46495 0.00016 0.00000 0.00401 0.00405 2.46900 D84 2.08467 0.00000 0.00000 -0.02860 -0.02874 2.05593 D85 0.86180 -0.00012 0.00000 0.01806 0.01815 0.87995 D86 -0.28896 -0.00003 0.00000 -0.07407 -0.07378 -0.36273 D87 0.08313 -0.00015 0.00000 -0.08324 -0.08302 0.00011 D88 -1.07159 0.00002 0.00000 -0.06343 -0.06313 -1.13472 D89 1.71778 -0.00022 0.00000 -0.06634 -0.06634 1.65144 D90 -2.28238 0.00004 0.00000 -0.03325 -0.03284 -2.31522 D91 -1.91030 -0.00007 0.00000 -0.04242 -0.04208 -1.95237 D92 -3.06502 0.00010 0.00000 -0.02261 -0.02219 -3.08720 D93 -0.27564 -0.00015 0.00000 -0.02551 -0.02540 -0.30104 D94 1.45289 0.00008 0.00000 -0.03524 -0.03503 1.41786 D95 1.82497 -0.00003 0.00000 -0.04441 -0.04427 1.78070 D96 0.67025 0.00014 0.00000 -0.02460 -0.02438 0.64587 D97 -2.82356 -0.00010 0.00000 -0.02751 -0.02760 -2.85116 D98 0.50019 -0.00041 0.00000 -0.04727 -0.04759 0.45260 D99 2.38368 -0.00030 0.00000 -0.02429 -0.02452 2.35916 D100 -1.32519 -0.00033 0.00000 -0.03906 -0.03907 -1.36426 D101 0.16255 -0.00037 0.00000 -0.05763 -0.05772 0.10483 D102 2.04604 -0.00025 0.00000 -0.03466 -0.03465 2.01139 D103 -1.66284 -0.00028 0.00000 -0.04943 -0.04920 -1.71204 D104 1.23191 -0.00038 0.00000 -0.02815 -0.02856 1.20335 D105 3.11540 -0.00026 0.00000 -0.00518 -0.00549 3.10991 D106 -0.59348 -0.00030 0.00000 -0.01994 -0.02004 -0.61352 D107 -1.55850 -0.00013 0.00000 -0.02461 -0.02471 -1.58321 D108 0.32499 -0.00001 0.00000 -0.00163 -0.00164 0.32335 D109 2.89930 -0.00005 0.00000 -0.01640 -0.01619 2.88311 Item Value Threshold Converged? Maximum Force 0.002478 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.119318 0.001800 NO RMS Displacement 0.020087 0.001200 NO Predicted change in Energy=-6.764176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304904 1.351187 -0.245764 2 1 0 -1.205086 0.794869 -0.441134 3 1 0 -0.410830 2.411165 -0.381633 4 6 0 0.920161 0.757646 -0.522063 5 6 0 2.107722 1.413779 -0.227744 6 1 0 0.950045 -0.310595 -0.647089 7 1 0 3.042271 0.918749 -0.426661 8 1 0 2.149693 2.481725 -0.334173 9 6 0 -0.319736 1.384893 1.773864 10 1 0 -1.236872 1.917909 1.954493 11 1 0 -0.401235 0.322462 1.909210 12 6 0 0.886639 2.008375 2.068968 13 6 0 2.093622 1.380279 1.790674 14 1 0 0.889078 3.076751 2.195502 15 1 0 3.014234 1.895964 2.001415 16 1 0 2.158633 0.313377 1.898675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076098 0.000000 3 H 1.073887 1.801887 0.000000 4 C 1.389035 2.127114 2.127294 0.000000 5 C 2.413505 3.376875 2.713220 1.388320 0.000000 6 H 2.120726 2.430855 3.054574 1.075948 2.118851 7 H 3.379839 4.249188 3.762079 2.130354 1.076107 8 H 2.703883 3.756524 2.561935 2.125912 1.074057 9 C 2.019964 2.457273 2.389079 2.683667 3.146399 10 H 2.455783 2.645990 2.526486 3.483150 4.025247 11 H 2.389868 2.528530 3.100118 2.801172 3.471658 12 C 2.685080 3.485473 2.801983 2.877306 2.668235 13 C 3.146562 4.025562 3.471876 2.667102 2.018746 14 H 3.219152 4.067476 2.962159 3.572726 3.181618 15 H 4.045154 4.998111 4.204213 3.471145 2.454265 16 H 3.427052 4.125669 4.025252 2.755206 2.394815 6 7 8 9 10 6 H 0.000000 7 H 2.436655 0.000000 8 H 3.055180 1.802261 0.000000 9 C 3.216837 4.045083 3.427090 0.000000 10 H 4.064119 4.997928 4.126101 1.076044 0.000000 11 H 2.959963 4.203521 4.025223 1.074114 1.801608 12 C 3.571920 3.473068 2.755804 1.389661 2.128517 13 C 3.179546 2.455508 2.394014 2.413421 3.377584 14 H 4.422460 4.021064 2.888332 2.121648 2.433241 15 H 4.018003 2.617497 2.558420 3.380581 4.251421 16 H 2.886337 2.560172 3.112463 2.702968 3.755940 11 12 13 14 15 11 H 0.000000 12 C 2.127544 0.000000 13 C 2.712441 1.388799 0.000000 14 H 3.054992 1.075845 2.119629 0.000000 15 H 3.761627 2.131633 1.076043 2.438896 0.000000 16 H 2.559905 2.126027 1.074324 3.055505 1.801997 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 -0.982657 1.208120 -0.240029 2 1 0 -1.304853 2.115927 0.239622 3 1 0 -0.844099 1.302448 -1.300754 4 6 0 -1.411391 -0.008208 0.275869 5 6 0 -0.970701 -1.205139 -0.272386 6 1 0 -1.803715 -0.024818 1.277603 7 1 0 -1.297014 -2.132600 0.165039 8 1 0 -0.802954 -1.258967 -1.331896 9 6 0 0.979439 1.210279 0.239996 10 1 0 1.297552 2.119994 -0.238640 11 1 0 0.841411 1.303390 1.301128 12 6 0 1.412435 -0.005087 -0.276296 13 6 0 0.973162 -1.202917 0.272341 14 1 0 1.805965 -0.020807 -1.277460 15 1 0 1.299730 -2.130770 -0.163908 16 1 0 0.806254 -1.256084 1.332287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894189 4.0376207 2.4719822 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7946557245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619235763 A.U. after 14 cycles Convg = 0.4575D-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 -0.000055619 0.000237596 0.000037400 2 1 -0.000160843 0.000392239 -0.000092036 3 1 0.000032259 0.000339190 0.000176490 4 6 -0.000172091 -0.001086122 -0.000359581 5 6 0.000290363 -0.000085817 0.000025723 6 1 -0.000055937 -0.000016558 0.000021430 7 1 -0.000129715 0.000003979 0.000059086 8 1 0.000275149 0.000096136 -0.000104679 9 6 0.000239759 -0.000275886 0.000149732 10 1 -0.000086279 -0.000273738 0.000251770 11 1 0.000059064 -0.000204362 -0.000289672 12 6 -0.000315175 0.000657063 0.000034420 13 6 0.000057766 -0.000047675 0.000133451 14 1 -0.000062395 0.000072970 -0.000117915 15 1 -0.000186728 0.000116964 0.000083132 16 1 0.000270424 0.000074020 -0.000008753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086122 RMS 0.000253774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000296585 RMS 0.000063876 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 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02569 0.00111 0.00585 0.00722 0.00746 Eigenvalues --- 0.00819 0.00950 0.00965 0.01114 0.01198 Eigenvalues --- 0.01204 0.01214 0.01253 0.01384 0.01489 Eigenvalues --- 0.01586 0.01596 0.01936 0.02029 0.02661 Eigenvalues --- 0.03112 0.03436 0.03637 0.04661 0.05607 Eigenvalues --- 0.05996 0.06075 0.07336 0.17977 0.22929 Eigenvalues --- 0.23232 0.26300 0.26459 0.27217 0.28375 Eigenvalues --- 0.28981 0.31489 0.31613 0.31855 0.33519 Eigenvalues --- 0.39069 0.39111 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R22 1 -0.31020 0.30433 -0.18475 0.17506 0.17268 R8 R9 R6 R26 R23 1 -0.16920 -0.15972 -0.15294 0.14958 0.13957 RFO step: Lambda0=8.029518989D-09 Lambda=-2.41070212D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01846038 RMS(Int)= 0.00046890 Iteration 2 RMS(Cart)= 0.00024090 RMS(Int)= 0.00025405 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00025405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03353 0.00000 0.00000 -0.00058 -0.00035 2.03318 R2 2.02935 0.00017 0.00000 0.00176 0.00185 2.03120 R3 2.62490 0.00030 0.00000 0.00375 0.00433 2.62922 R4 3.81718 -0.00003 0.00000 -0.00102 -0.00114 3.81604 R5 4.64076 0.00000 0.00000 0.01007 0.01024 4.65100 R6 4.51620 -0.00004 0.00000 -0.00502 -0.00476 4.51144 R7 5.07407 0.00001 0.00000 -0.02287 -0.02341 5.05066 R8 4.64357 -0.00001 0.00000 -0.00484 -0.00464 4.63893 R9 4.51471 0.00004 0.00000 0.00521 0.00543 4.52014 R10 5.29498 -0.00002 0.00000 -0.06535 -0.06568 5.22930 R11 2.62355 0.00023 0.00000 0.00487 0.00535 2.62890 R12 2.03325 0.00001 0.00000 -0.00055 -0.00055 2.03270 R13 5.07139 0.00010 0.00000 -0.01174 -0.01228 5.05912 R14 5.29345 -0.00003 0.00000 -0.06212 -0.06246 5.23098 R15 5.43732 0.00017 0.00000 0.00906 0.00903 5.44635 R16 5.04009 0.00012 0.00000 0.02810 0.02783 5.06792 R17 5.20659 0.00009 0.00000 0.05158 0.05148 5.25806 R18 2.03355 -0.00009 0.00000 -0.00082 -0.00077 2.03277 R19 2.02967 0.00014 0.00000 0.00121 0.00131 2.03098 R20 5.04223 0.00007 0.00000 0.01912 0.01885 5.06109 R21 3.81488 -0.00001 0.00000 0.00307 0.00306 3.81794 R22 4.63789 -0.00002 0.00000 0.01326 0.01343 4.65132 R23 4.52554 -0.00004 0.00000 -0.01408 -0.01401 4.51153 R24 4.64024 -0.00004 0.00000 0.00014 0.00030 4.64054 R25 5.20771 0.00013 0.00000 0.05043 0.05029 5.25801 R26 4.52403 0.00003 0.00000 -0.00387 -0.00376 4.52027 R27 2.03343 0.00002 0.00000 -0.00006 0.00009 2.03352 R28 2.02978 0.00012 0.00000 -0.00026 -0.00011 2.02967 R29 2.62608 -0.00001 0.00000 -0.00111 -0.00047 2.62561 R30 2.62445 0.00000 0.00000 0.00085 0.00123 2.62568 R31 2.03305 0.00006 0.00000 0.00019 0.00019 2.03324 R32 2.03343 -0.00007 0.00000 -0.00043 -0.00031 2.03311 R33 2.03018 0.00007 0.00000 -0.00085 -0.00077 2.02940 A1 1.98755 -0.00004 0.00000 -0.00352 -0.00359 1.98396 A2 2.07231 -0.00002 0.00000 0.00719 0.00710 2.07941 A3 1.53530 -0.00001 0.00000 -0.02132 -0.02076 1.51453 A4 1.47812 -0.00001 0.00000 0.01687 0.01728 1.49540 A5 2.28401 0.00001 0.00000 0.00440 0.00377 2.28778 A6 2.07556 0.00008 0.00000 -0.00027 -0.00003 2.07553 A7 1.41835 -0.00001 0.00000 0.02160 0.02186 1.44021 A8 2.13529 0.00001 0.00000 0.00828 0.00778 2.14307 A9 2.22879 -0.00004 0.00000 -0.00657 -0.00764 2.22114 A10 0.76143 0.00002 0.00000 -0.00085 -0.00083 0.76060 A11 0.84938 -0.00001 0.00000 0.00170 0.00184 0.85123 A12 0.85781 0.00005 0.00000 0.00411 0.00437 0.86218 A13 2.10633 -0.00011 0.00000 -0.00920 -0.00955 2.09678 A14 2.06219 0.00005 0.00000 0.00313 0.00331 2.06550 A15 1.68686 -0.00008 0.00000 -0.01265 -0.01307 1.67379 A16 1.86562 -0.00002 0.00000 0.00054 -0.00016 1.86546 A17 2.06020 0.00005 0.00000 0.00561 0.00570 2.06590 A18 1.67436 -0.00005 0.00000 0.00385 0.00361 1.67797 A19 1.86809 -0.00001 0.00000 -0.00219 -0.00255 1.86555 A20 1.92229 0.00001 0.00000 -0.01470 -0.01474 1.90754 A21 1.53050 -0.00001 0.00000 -0.01830 -0.01819 1.51231 A22 2.13712 0.00003 0.00000 0.00220 0.00207 2.13919 A23 1.89686 0.00005 0.00000 0.01810 0.01803 1.91489 A24 1.50026 0.00004 0.00000 0.02081 0.02094 1.52120 A25 0.93585 -0.00003 0.00000 -0.00202 -0.00188 0.93397 A26 1.03991 0.00001 0.00000 -0.00170 -0.00160 1.03831 A27 0.76763 0.00003 0.00000 0.00440 0.00452 0.77215 A28 1.03699 0.00002 0.00000 0.00222 0.00236 1.03935 A29 0.95747 0.00004 0.00000 0.00253 0.00267 0.96014 A30 0.77294 0.00001 0.00000 -0.00267 -0.00257 0.77037 A31 2.07862 -0.00004 0.00000 -0.00105 -0.00106 2.07755 A32 2.07412 0.00008 0.00000 0.00177 0.00187 2.07599 A33 2.21599 -0.00003 0.00000 0.00923 0.00851 2.22450 A34 1.98794 -0.00004 0.00000 -0.00432 -0.00436 1.98358 A35 2.29036 0.00001 0.00000 -0.00451 -0.00470 2.28566 A36 1.50826 0.00005 0.00000 0.01381 0.01399 1.52225 A37 1.50504 -0.00004 0.00000 -0.01779 -0.01761 1.48744 A38 1.45073 -0.00005 0.00000 -0.01933 -0.01902 1.43171 A39 2.14603 0.00000 0.00000 -0.00490 -0.00546 2.14057 A40 0.85455 -0.00004 0.00000 -0.00512 -0.00500 0.84955 A41 0.86035 0.00003 0.00000 0.00046 0.00060 0.86095 A42 0.76112 -0.00001 0.00000 -0.00080 -0.00082 0.76030 A43 0.76141 0.00002 0.00000 -0.00064 -0.00064 0.76077 A44 0.84888 0.00005 0.00000 0.00424 0.00443 0.85331 A45 1.53395 -0.00001 0.00000 -0.01420 -0.01368 1.52027 A46 1.41896 -0.00004 0.00000 0.01641 0.01685 1.43581 A47 2.22929 0.00003 0.00000 -0.00818 -0.00938 2.21991 A48 0.85813 0.00010 0.00000 0.00212 0.00236 0.86049 A49 1.47683 -0.00001 0.00000 0.02457 0.02485 1.50168 A50 2.13612 -0.00001 0.00000 0.00203 0.00151 2.13763 A51 2.28256 0.00007 0.00000 0.01223 0.01181 2.29438 A52 1.98683 -0.00004 0.00000 -0.00090 -0.00087 1.98596 A53 2.07375 -0.00005 0.00000 0.00026 0.00013 2.07389 A54 2.07474 0.00010 0.00000 0.00465 0.00482 2.07956 A55 0.93540 0.00006 0.00000 -0.00056 -0.00043 0.93497 A56 1.03988 0.00007 0.00000 -0.00301 -0.00290 1.03698 A57 1.67321 0.00004 0.00000 0.00871 0.00841 1.68161 A58 1.92352 -0.00002 0.00000 -0.01648 -0.01652 1.90700 A59 0.76743 0.00009 0.00000 0.00468 0.00479 0.77223 A60 1.03692 0.00009 0.00000 0.00098 0.00108 1.03800 A61 0.95803 0.00009 0.00000 -0.00243 -0.00231 0.95572 A62 1.86731 0.00006 0.00000 -0.00031 -0.00087 1.86645 A63 1.53195 -0.00005 0.00000 -0.02079 -0.02063 1.51131 A64 0.77282 0.00006 0.00000 -0.00263 -0.00251 0.77031 A65 2.13833 0.00004 0.00000 0.00157 0.00145 2.13978 A66 1.68556 0.00001 0.00000 -0.00722 -0.00759 1.67797 A67 1.89810 0.00002 0.00000 0.01631 0.01625 1.91435 A68 1.86477 0.00006 0.00000 0.00270 0.00218 1.86696 A69 1.50169 0.00000 0.00000 0.01853 0.01862 1.52031 A70 2.10481 -0.00004 0.00000 -0.00132 -0.00170 2.10311 A71 2.06291 0.00002 0.00000 -0.00017 0.00003 2.06294 A72 2.06090 0.00002 0.00000 0.00251 0.00260 2.06350 A73 0.85406 0.00001 0.00000 -0.00262 -0.00251 0.85156 A74 0.86067 0.00008 0.00000 -0.00140 -0.00125 0.85942 A75 2.28913 0.00006 0.00000 0.00280 0.00248 2.29161 A76 0.76114 0.00000 0.00000 -0.00075 -0.00076 0.76038 A77 2.21644 0.00002 0.00000 0.00795 0.00735 2.22379 A78 1.50715 0.00005 0.00000 0.02001 0.02023 1.52739 A79 1.45125 -0.00007 0.00000 -0.02416 -0.02399 1.42726 A80 1.50404 -0.00004 0.00000 -0.01121 -0.01091 1.49313 A81 2.14685 -0.00002 0.00000 -0.01116 -0.01170 2.13515 A82 2.08009 -0.00006 0.00000 -0.00778 -0.00778 2.07231 A83 2.07325 0.00010 0.00000 0.00648 0.00664 2.07990 A84 1.98720 -0.00004 0.00000 -0.00166 -0.00174 1.98546 D1 -3.08889 0.00000 0.00000 -0.01778 -0.01744 -3.10633 D2 -0.30257 -0.00001 0.00000 -0.01803 -0.01792 -0.32049 D3 -2.31582 -0.00005 0.00000 -0.03270 -0.03228 -2.34810 D4 -1.95242 -0.00007 0.00000 -0.04410 -0.04391 -1.99634 D5 0.64378 -0.00004 0.00000 -0.02275 -0.02260 0.62118 D6 -2.85309 -0.00005 0.00000 -0.02300 -0.02309 -2.87617 D7 1.41685 -0.00009 0.00000 -0.03767 -0.03745 1.37940 D8 1.78024 -0.00011 0.00000 -0.04907 -0.04908 1.73117 D9 -1.13629 -0.00008 0.00000 -0.04923 -0.04886 -1.18515 D10 1.65003 -0.00009 0.00000 -0.04948 -0.04935 1.60068 D11 -0.36322 -0.00012 0.00000 -0.06415 -0.06371 -0.42693 D12 0.00018 -0.00015 0.00000 -0.07555 -0.07534 -0.07516 D13 2.53376 0.00003 0.00000 0.02542 0.02557 2.55933 D14 2.99481 0.00003 0.00000 0.02302 0.02314 3.01795 D15 2.11569 0.00005 0.00000 0.05604 0.05622 2.17190 D16 -2.02381 0.00009 0.00000 0.05733 0.05737 -1.96643 D17 3.13710 -0.00008 0.00000 -0.04833 -0.04835 3.08875 D18 -2.68504 -0.00008 0.00000 -0.05072 -0.05077 -2.73581 D19 2.71902 -0.00005 0.00000 -0.01771 -0.01770 2.70133 D20 -1.42047 -0.00002 0.00000 -0.01642 -0.01654 -1.43701 D21 2.10597 -0.00008 0.00000 -0.04422 -0.04408 2.06189 D22 2.56702 -0.00009 0.00000 -0.04662 -0.04651 2.52051 D23 1.68790 -0.00006 0.00000 -0.01360 -0.01343 1.67447 D24 -2.45159 -0.00003 0.00000 -0.01231 -0.01228 -2.46387 D25 1.99753 0.00007 0.00000 0.04148 0.04148 2.03901 D26 3.11146 -0.00002 0.00000 -0.01226 -0.01251 3.09895 D27 -0.61148 -0.00002 0.00000 -0.02033 -0.02045 -0.63193 D28 1.20507 -0.00004 0.00000 -0.03999 -0.04018 1.16489 D29 0.32475 -0.00002 0.00000 -0.01153 -0.01155 0.31320 D30 2.88499 -0.00001 0.00000 -0.01960 -0.01950 2.86550 D31 -1.58164 -0.00003 0.00000 -0.03926 -0.03922 -1.62086 D32 2.35956 -0.00001 0.00000 -0.02447 -0.02468 2.33489 D33 -1.36337 -0.00001 0.00000 -0.03254 -0.03262 -1.39600 D34 0.45318 -0.00002 0.00000 -0.05220 -0.05235 0.40083 D35 2.01124 -0.00001 0.00000 -0.03251 -0.03260 1.97864 D36 -1.71169 -0.00001 0.00000 -0.04058 -0.04055 -1.75224 D37 0.10486 -0.00002 0.00000 -0.06024 -0.06027 0.04458 D38 2.71978 -0.00011 0.00000 -0.02285 -0.02299 2.69680 D39 1.68861 -0.00006 0.00000 -0.01883 -0.01877 1.66984 D40 2.11798 0.00002 0.00000 0.04371 0.04395 2.16193 D41 -1.42035 -0.00007 0.00000 -0.01990 -0.02009 -1.44044 D42 -2.45152 -0.00003 0.00000 -0.01588 -0.01587 -2.46739 D43 -2.02215 0.00005 0.00000 0.04667 0.04685 -1.97530 D44 3.13782 -0.00012 0.00000 -0.05247 -0.05259 3.08524 D45 2.10665 -0.00007 0.00000 -0.04845 -0.04837 2.05828 D46 2.53602 0.00000 0.00000 0.01410 0.01435 2.55038 D47 -2.68399 -0.00012 0.00000 -0.05659 -0.05671 -2.74069 D48 2.56803 -0.00008 0.00000 -0.05257 -0.05249 2.51554 D49 2.99740 0.00000 0.00000 0.00997 0.01023 3.00763 D50 0.92963 -0.00002 0.00000 -0.03303 -0.03296 0.89667 D51 -2.42061 0.00001 0.00000 0.00024 0.00021 -2.42040 D52 2.41562 0.00000 0.00000 0.00620 0.00619 2.42181 D53 3.10597 0.00005 0.00000 0.04587 0.04587 -3.13135 D54 -1.66455 -0.00003 0.00000 -0.04113 -0.04111 -1.70566 D55 -3.11152 -0.00004 0.00000 -0.03517 -0.03513 3.13654 D56 -2.42117 0.00002 0.00000 0.00450 0.00455 -2.41662 D57 -3.11027 -0.00006 0.00000 -0.04390 -0.04388 3.12903 D58 1.72595 -0.00007 0.00000 -0.03795 -0.03791 1.68805 D59 2.41630 -0.00002 0.00000 0.00173 0.00177 2.41807 D60 -2.69904 0.00008 0.00000 -0.00409 -0.00412 -2.70316 D61 -1.67201 0.00004 0.00000 -0.00320 -0.00336 -1.67538 D62 -2.19094 0.00010 0.00000 0.05000 0.04993 -2.14101 D63 1.44185 0.00004 0.00000 -0.00798 -0.00788 1.43396 D64 2.46888 0.00000 0.00000 -0.00710 -0.00713 2.46175 D65 1.94995 0.00006 0.00000 0.04611 0.04616 1.99611 D66 -3.06682 0.00002 0.00000 -0.03921 -0.03923 -3.10605 D67 -2.03979 -0.00003 0.00000 -0.03832 -0.03848 -2.07827 D68 -2.55871 0.00003 0.00000 0.01488 0.01481 -2.54390 D69 2.76074 0.00000 0.00000 -0.04264 -0.04257 2.71817 D70 -2.49542 -0.00004 0.00000 -0.04175 -0.04181 -2.53723 D71 -3.01434 0.00002 0.00000 0.01145 0.01148 -3.00287 D72 -2.55641 0.00000 0.00000 0.00419 0.00405 -2.55236 D73 -3.01173 -0.00002 0.00000 -0.00103 -0.00115 -3.01287 D74 -2.18863 0.00006 0.00000 0.03832 0.03825 -2.15038 D75 1.95164 0.00003 0.00000 0.03616 0.03610 1.98774 D76 -3.06598 -0.00003 0.00000 -0.04355 -0.04347 -3.10945 D77 2.76189 -0.00005 0.00000 -0.04877 -0.04867 2.71322 D78 -2.69820 0.00003 0.00000 -0.00942 -0.00927 -2.70747 D79 1.44207 0.00000 0.00000 -0.01158 -0.01142 1.43065 D80 -2.03905 -0.00004 0.00000 -0.04244 -0.04256 -2.08161 D81 -2.49436 -0.00005 0.00000 -0.04767 -0.04775 -2.54211 D82 -1.67127 0.00002 0.00000 -0.00832 -0.00835 -1.67962 D83 2.46900 -0.00001 0.00000 -0.01048 -0.01050 2.45850 D84 2.05593 -0.00007 0.00000 -0.03493 -0.03486 2.02107 D85 0.87995 0.00002 0.00000 0.02900 0.02903 0.90898 D86 -0.36273 -0.00015 0.00000 -0.06510 -0.06480 -0.42753 D87 0.00011 -0.00015 0.00000 -0.07376 -0.07364 -0.07353 D88 -1.13472 -0.00014 0.00000 -0.05403 -0.05373 -1.18844 D89 1.65144 -0.00011 0.00000 -0.05031 -0.05026 1.60118 D90 -2.31522 -0.00010 0.00000 -0.03593 -0.03559 -2.35081 D91 -1.95237 -0.00010 0.00000 -0.04459 -0.04443 -1.99680 D92 -3.08720 -0.00009 0.00000 -0.02486 -0.02452 -3.11172 D93 -0.30104 -0.00006 0.00000 -0.02114 -0.02105 -0.32209 D94 1.41786 -0.00010 0.00000 -0.04288 -0.04274 1.37511 D95 1.78070 -0.00010 0.00000 -0.05154 -0.05158 1.72912 D96 0.64587 -0.00009 0.00000 -0.03182 -0.03167 0.61420 D97 -2.85116 -0.00006 0.00000 -0.02810 -0.02820 -2.87936 D98 0.45260 0.00001 0.00000 -0.05099 -0.05124 0.40136 D99 2.35916 0.00003 0.00000 -0.02159 -0.02186 2.33730 D100 -1.36426 0.00000 0.00000 -0.02759 -0.02773 -1.39199 D101 0.10483 -0.00002 0.00000 -0.06192 -0.06204 0.04279 D102 2.01139 0.00000 0.00000 -0.03252 -0.03266 1.97873 D103 -1.71204 -0.00003 0.00000 -0.03853 -0.03852 -1.75056 D104 1.20335 0.00003 0.00000 -0.03470 -0.03496 1.16839 D105 3.10991 0.00006 0.00000 -0.00530 -0.00558 3.10433 D106 -0.61352 0.00002 0.00000 -0.01131 -0.01144 -0.62496 D107 -1.58321 0.00000 0.00000 -0.03789 -0.03791 -1.62112 D108 0.32335 0.00003 0.00000 -0.00849 -0.00854 0.31482 D109 2.88311 -0.00001 0.00000 -0.01449 -0.01440 2.86871 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.100744 0.001800 NO RMS Displacement 0.018463 0.001200 NO Predicted change in Energy=-1.409869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301937 1.372033 -0.245123 2 1 0 -1.219064 0.848180 -0.450166 3 1 0 -0.378288 2.437800 -0.361926 4 6 0 0.910749 0.749761 -0.524325 5 6 0 2.109283 1.391087 -0.228482 6 1 0 0.919866 -0.318690 -0.648288 7 1 0 3.036003 0.877740 -0.415005 8 1 0 2.173823 2.456559 -0.353738 9 6 0 -0.317234 1.363162 1.774160 10 1 0 -1.245044 1.870779 1.972832 11 1 0 -0.374718 0.296380 1.884926 12 6 0 0.876679 2.010639 2.067092 13 6 0 2.094989 1.401943 1.791802 14 1 0 0.858272 3.079191 2.191647 15 1 0 3.001783 1.942979 1.997999 16 1 0 2.188274 0.338991 1.913135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075912 0.000000 3 H 1.074864 1.800440 0.000000 4 C 1.391324 2.133375 2.130133 0.000000 5 C 2.411353 3.379614 2.702115 1.391153 0.000000 6 H 2.124592 2.444557 3.060302 1.075657 2.124686 7 H 3.378613 4.255315 3.754196 2.131908 1.075698 8 H 2.705066 3.756044 2.552194 2.130168 1.074748 9 C 2.019360 2.454817 2.391953 2.677169 3.146322 10 H 2.461203 2.630076 2.554188 3.484238 4.040718 11 H 2.387349 2.543631 3.103875 2.768117 3.440224 12 C 2.672693 3.475634 2.767225 2.882085 2.678212 13 C 3.145666 4.039310 3.439280 2.681830 2.020364 14 H 3.193480 4.033845 2.908814 3.578477 3.204957 15 H 4.033874 5.000765 4.151985 3.486877 2.461374 16 H 3.453463 4.177848 4.020963 2.782447 2.387399 6 7 8 9 10 6 H 0.000000 7 H 2.442110 0.000000 8 H 3.059604 1.799938 0.000000 9 C 3.198014 4.033891 3.453814 0.000000 10 H 4.043622 5.001525 4.176687 1.076093 0.000000 11 H 2.910573 4.154598 4.021573 1.074056 1.801090 12 C 3.577838 3.479504 2.782417 1.389412 2.128416 13 C 3.208666 2.455666 2.392022 2.412600 3.377632 14 H 4.428839 4.047657 2.932120 2.121524 2.435586 15 H 4.056151 2.637896 2.545574 3.376710 4.247515 16 H 2.932966 2.535573 3.102098 2.710316 3.760001 11 12 13 14 15 11 H 0.000000 12 C 2.130226 0.000000 13 C 2.707471 1.389451 0.000000 14 H 3.059147 1.075943 2.121910 0.000000 15 H 3.758302 2.127303 1.075877 2.433745 0.000000 16 H 2.563501 2.130350 1.073914 3.058622 1.800493 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 -0.969857 -1.208433 0.262775 2 1 0 -1.289450 -2.134436 -0.182159 3 1 0 -0.809106 -1.272207 1.323634 4 6 0 -1.415577 -0.007002 -0.279150 5 6 0 -0.982032 1.202871 0.253348 6 1 0 -1.808824 -0.013083 -1.280328 7 1 0 -1.306374 2.120788 -0.204206 8 1 0 -0.831463 1.279873 1.314708 9 6 0 0.979995 -1.202073 -0.262442 10 1 0 1.314629 -2.121023 0.186473 11 1 0 0.814987 -1.272193 -1.321429 12 6 0 1.412362 0.003228 0.276792 13 6 0 0.973820 1.210501 -0.253065 14 1 0 1.806335 0.000028 1.278006 15 1 0 1.299066 2.126407 0.208284 16 1 0 0.817935 1.291292 -1.312529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899365 4.0308772 2.4711618 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6992647289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619285234 A.U. after 14 cycles Convg = 0.4370D-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 0.000603544 -0.000450902 -0.000393480 2 1 0.000072935 -0.000307685 -0.000094896 3 1 0.000306010 -0.000517114 -0.000179711 4 6 -0.000138343 0.002761481 0.001190890 5 6 -0.000654031 -0.000327253 -0.000509440 6 1 -0.000012560 0.000032041 0.000051943 7 1 0.000151907 -0.000288234 -0.000144506 8 1 -0.000404742 -0.000375989 0.000059417 9 6 -0.000192210 0.000660750 -0.000289206 10 1 -0.000169144 -0.000079468 -0.000495640 11 1 0.000364984 0.000053414 0.000659029 12 6 0.000105720 -0.001427544 0.000115104 13 6 0.000064526 0.000639042 -0.000130983 14 1 0.000007010 -0.000175487 0.000127125 15 1 0.000373686 -0.000073813 -0.000383832 16 1 -0.000479292 -0.000123238 0.000418187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761481 RMS 0.000580611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000895445 RMS 0.000151478 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 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02568 0.00144 0.00399 0.00642 0.00746 Eigenvalues --- 0.00815 0.00943 0.00951 0.01114 0.01201 Eigenvalues --- 0.01211 0.01253 0.01277 0.01396 0.01542 Eigenvalues --- 0.01591 0.01766 0.01937 0.02030 0.02729 Eigenvalues --- 0.03112 0.03436 0.03640 0.04676 0.05612 Eigenvalues --- 0.06022 0.06068 0.07633 0.17990 0.23018 Eigenvalues --- 0.23257 0.26336 0.26449 0.27357 0.28386 Eigenvalues --- 0.29074 0.31493 0.31627 0.31878 0.33542 Eigenvalues --- 0.39073 0.39111 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R24 R22 1 0.30850 -0.30585 -0.18288 0.17738 0.17461 R8 R9 R26 R6 R23 1 -0.16701 -0.15569 0.15302 -0.14978 0.14225 RFO step: Lambda0=3.953968036D-08 Lambda=-7.87429001D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00420733 RMS(Int)= 0.00002759 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03318 0.00001 0.00000 0.00019 0.00022 2.03340 R2 2.03120 -0.00037 0.00000 -0.00116 -0.00116 2.03003 R3 2.62922 -0.00090 0.00000 -0.00423 -0.00421 2.62501 R4 3.81604 0.00012 0.00000 -0.00121 -0.00122 3.81482 R5 4.65100 0.00003 0.00000 -0.01261 -0.01261 4.63839 R6 4.51144 0.00023 0.00000 0.00938 0.00941 4.52085 R7 5.05066 -0.00007 0.00000 0.00455 0.00451 5.05517 R8 4.63893 0.00008 0.00000 0.00381 0.00381 4.64275 R9 4.52014 -0.00004 0.00000 -0.00279 -0.00277 4.51736 R10 5.22930 -0.00011 0.00000 0.01409 0.01407 5.24337 R11 2.62890 -0.00074 0.00000 -0.00365 -0.00363 2.62527 R12 2.03270 -0.00004 0.00000 0.00040 0.00040 2.03309 R13 5.05912 -0.00033 0.00000 -0.00185 -0.00189 5.05723 R14 5.23098 -0.00008 0.00000 0.01835 0.01833 5.24931 R15 5.44635 -0.00045 0.00000 -0.00677 -0.00677 5.43959 R16 5.06792 -0.00028 0.00000 -0.00918 -0.00919 5.05873 R17 5.25806 -0.00010 0.00000 -0.00471 -0.00470 5.25337 R18 2.03277 0.00016 0.00000 0.00054 0.00053 2.03331 R19 2.03098 -0.00032 0.00000 -0.00097 -0.00096 2.03002 R20 5.06109 -0.00008 0.00000 -0.00406 -0.00406 5.05703 R21 3.81794 0.00011 0.00000 -0.00288 -0.00288 3.81505 R22 4.65132 0.00009 0.00000 -0.01203 -0.01203 4.63929 R23 4.51153 0.00021 0.00000 0.00861 0.00860 4.52013 R24 4.64054 0.00014 0.00000 0.00347 0.00347 4.64401 R25 5.25801 -0.00019 0.00000 -0.01052 -0.01051 5.24750 R26 4.52027 -0.00006 0.00000 -0.00376 -0.00376 4.51651 R27 2.03352 -0.00003 0.00000 -0.00019 -0.00018 2.03334 R28 2.02967 -0.00021 0.00000 0.00043 0.00046 2.03013 R29 2.62561 0.00003 0.00000 -0.00005 -0.00002 2.62559 R30 2.62568 0.00006 0.00000 0.00007 0.00006 2.62574 R31 2.03324 -0.00016 0.00000 -0.00014 -0.00014 2.03310 R32 2.03311 0.00012 0.00000 0.00013 0.00014 2.03326 R33 2.02940 -0.00013 0.00000 0.00067 0.00069 2.03009 A1 1.98396 0.00007 0.00000 0.00217 0.00215 1.98611 A2 2.07941 0.00008 0.00000 -0.00298 -0.00297 2.07643 A3 1.51453 -0.00004 0.00000 0.00610 0.00614 1.52068 A4 1.49540 0.00011 0.00000 -0.00091 -0.00088 1.49452 A5 2.28778 0.00001 0.00000 0.00180 0.00175 2.28952 A6 2.07553 -0.00021 0.00000 -0.00097 -0.00095 2.07458 A7 1.44021 0.00009 0.00000 -0.00505 -0.00505 1.43515 A8 2.14307 -0.00003 0.00000 -0.00247 -0.00247 2.14059 A9 2.22114 0.00008 0.00000 0.00279 0.00273 2.22387 A10 0.76060 -0.00004 0.00000 0.00064 0.00064 0.76125 A11 0.85123 0.00006 0.00000 0.00129 0.00129 0.85252 A12 0.86218 -0.00013 0.00000 -0.00253 -0.00251 0.85967 A13 2.09678 0.00032 0.00000 0.00675 0.00674 2.10352 A14 2.06550 -0.00015 0.00000 -0.00277 -0.00277 2.06273 A15 1.67379 0.00021 0.00000 0.00494 0.00491 1.67870 A16 1.86546 0.00007 0.00000 0.00031 0.00026 1.86573 A17 2.06590 -0.00014 0.00000 -0.00317 -0.00318 2.06272 A18 1.67797 0.00020 0.00000 0.00142 0.00143 1.67940 A19 1.86555 0.00004 0.00000 0.00005 0.00005 1.86560 A20 1.90754 -0.00010 0.00000 0.00368 0.00367 1.91122 A21 1.51231 -0.00006 0.00000 0.00458 0.00459 1.51690 A22 2.13919 -0.00008 0.00000 0.00085 0.00084 2.14003 A23 1.91489 -0.00010 0.00000 -0.00244 -0.00245 1.91244 A24 1.52120 -0.00008 0.00000 -0.00287 -0.00286 1.51834 A25 0.93397 0.00010 0.00000 0.00138 0.00138 0.93535 A26 1.03831 -0.00003 0.00000 -0.00038 -0.00038 1.03793 A27 0.77215 -0.00006 0.00000 -0.00179 -0.00179 0.77036 A28 1.03935 -0.00005 0.00000 -0.00137 -0.00137 1.03799 A29 0.96014 -0.00016 0.00000 -0.00317 -0.00316 0.95698 A30 0.77037 -0.00004 0.00000 -0.00020 -0.00020 0.77017 A31 2.07755 0.00011 0.00000 -0.00148 -0.00147 2.07608 A32 2.07599 -0.00021 0.00000 -0.00124 -0.00124 2.07475 A33 2.22450 0.00009 0.00000 -0.00024 -0.00026 2.22423 A34 1.98358 0.00007 0.00000 0.00234 0.00234 1.98592 A35 2.28566 0.00001 0.00000 0.00417 0.00417 2.28983 A36 1.52225 -0.00008 0.00000 0.00039 0.00039 1.52263 A37 1.48744 0.00010 0.00000 0.00629 0.00629 1.49373 A38 1.43171 0.00006 0.00000 0.00161 0.00164 1.43334 A39 2.14057 -0.00003 0.00000 -0.00075 -0.00078 2.13979 A40 0.84955 0.00009 0.00000 0.00258 0.00258 0.85213 A41 0.86095 -0.00010 0.00000 -0.00135 -0.00136 0.85959 A42 0.76030 0.00000 0.00000 0.00084 0.00083 0.76113 A43 0.76077 -0.00006 0.00000 0.00024 0.00024 0.76101 A44 0.85331 -0.00013 0.00000 -0.00169 -0.00168 0.85163 A45 1.52027 -0.00006 0.00000 -0.00172 -0.00168 1.51859 A46 1.43581 0.00021 0.00000 0.00168 0.00172 1.43753 A47 2.21991 -0.00010 0.00000 0.00212 0.00205 2.22195 A48 0.86049 -0.00027 0.00000 -0.00094 -0.00093 0.85956 A49 1.50168 0.00007 0.00000 -0.01001 -0.01000 1.49168 A50 2.13763 0.00007 0.00000 0.00545 0.00544 2.14307 A51 2.29438 -0.00021 0.00000 -0.00801 -0.00802 2.28636 A52 1.98596 0.00011 0.00000 0.00051 0.00054 1.98650 A53 2.07389 0.00020 0.00000 0.00341 0.00339 2.07728 A54 2.07956 -0.00031 0.00000 -0.00513 -0.00513 2.07443 A55 0.93497 -0.00021 0.00000 0.00040 0.00040 0.93537 A56 1.03698 -0.00023 0.00000 0.00137 0.00137 1.03835 A57 1.68161 -0.00010 0.00000 -0.00163 -0.00164 1.67997 A58 1.90700 0.00000 0.00000 0.00173 0.00173 1.90873 A59 0.77223 -0.00023 0.00000 -0.00155 -0.00155 0.77067 A60 1.03800 -0.00025 0.00000 0.00043 0.00042 1.03843 A61 0.95572 -0.00026 0.00000 0.00183 0.00182 0.95754 A62 1.86645 -0.00017 0.00000 0.00024 0.00021 1.86666 A63 1.51131 0.00006 0.00000 0.00268 0.00269 1.51401 A64 0.77031 -0.00019 0.00000 0.00017 0.00017 0.77048 A65 2.13978 -0.00013 0.00000 -0.00280 -0.00280 2.13698 A66 1.67797 -0.00009 0.00000 0.00146 0.00144 1.67941 A67 1.91435 -0.00002 0.00000 -0.00442 -0.00442 1.90994 A68 1.86696 -0.00015 0.00000 -0.00003 -0.00005 1.86690 A69 1.52031 0.00003 0.00000 -0.00486 -0.00486 1.51545 A70 2.10311 0.00006 0.00000 0.00095 0.00093 2.10404 A71 2.06294 -0.00004 0.00000 -0.00076 -0.00074 2.06219 A72 2.06350 -0.00005 0.00000 -0.00128 -0.00128 2.06222 A73 0.85156 -0.00007 0.00000 -0.00025 -0.00024 0.85131 A74 0.85942 -0.00023 0.00000 0.00011 0.00011 0.85954 A75 2.29161 -0.00019 0.00000 -0.00508 -0.00508 2.28653 A76 0.76038 -0.00002 0.00000 0.00050 0.00050 0.76088 A77 2.22379 -0.00009 0.00000 -0.00131 -0.00131 2.22248 A78 1.52739 -0.00010 0.00000 -0.00702 -0.00702 1.52037 A79 1.42726 0.00018 0.00000 0.00855 0.00855 1.43581 A80 1.49313 0.00006 0.00000 -0.00247 -0.00245 1.49068 A81 2.13515 0.00006 0.00000 0.00726 0.00724 2.14238 A82 2.07231 0.00021 0.00000 0.00450 0.00450 2.07681 A83 2.07990 -0.00030 0.00000 -0.00518 -0.00518 2.07472 A84 1.98546 0.00011 0.00000 0.00079 0.00080 1.98626 D1 -3.10633 -0.00010 0.00000 0.00294 0.00296 -3.10337 D2 -0.32049 -0.00003 0.00000 0.00475 0.00475 -0.31574 D3 -2.34810 0.00000 0.00000 0.00551 0.00555 -2.34256 D4 -1.99634 0.00008 0.00000 0.00900 0.00900 -1.98734 D5 0.62118 0.00000 0.00000 0.00550 0.00550 0.62668 D6 -2.87617 0.00006 0.00000 0.00731 0.00730 -2.86887 D7 1.37940 0.00010 0.00000 0.00807 0.00809 1.38749 D8 1.73117 0.00017 0.00000 0.01155 0.01155 1.74271 D9 -1.18515 0.00000 0.00000 0.01169 0.01173 -1.17342 D10 1.60068 0.00006 0.00000 0.01349 0.01352 1.61421 D11 -0.42693 0.00010 0.00000 0.01426 0.01432 -0.41261 D12 -0.07516 0.00017 0.00000 0.01774 0.01777 -0.05739 D13 2.55933 0.00000 0.00000 -0.00966 -0.00966 2.54966 D14 3.01795 0.00001 0.00000 -0.00962 -0.00963 3.00832 D15 2.17190 0.00003 0.00000 -0.01473 -0.01473 2.15718 D16 -1.96643 -0.00007 0.00000 -0.01633 -0.01634 -1.98277 D17 3.08875 0.00003 0.00000 0.00998 0.00997 3.09872 D18 -2.73581 0.00004 0.00000 0.01001 0.01001 -2.72580 D19 2.70133 0.00006 0.00000 0.00491 0.00491 2.70624 D20 -1.43701 -0.00004 0.00000 0.00331 0.00330 -1.43371 D21 2.06189 0.00005 0.00000 0.00840 0.00841 2.07030 D22 2.52051 0.00006 0.00000 0.00843 0.00845 2.52896 D23 1.67447 0.00008 0.00000 0.00333 0.00335 1.67782 D24 -2.46387 -0.00002 0.00000 0.00173 0.00174 -2.46213 D25 2.03901 -0.00006 0.00000 -0.00930 -0.00930 2.02971 D26 3.09895 0.00010 0.00000 0.00390 0.00390 3.10285 D27 -0.63193 0.00006 0.00000 0.00399 0.00398 -0.62795 D28 1.16489 0.00002 0.00000 0.00504 0.00505 1.16994 D29 0.31320 0.00004 0.00000 0.00202 0.00202 0.31522 D30 2.86550 0.00000 0.00000 0.00210 0.00211 2.86761 D31 -1.62086 -0.00004 0.00000 0.00315 0.00317 -1.61769 D32 2.33489 -0.00001 0.00000 0.00614 0.00614 2.34102 D33 -1.39600 -0.00004 0.00000 0.00622 0.00622 -1.38977 D34 0.40083 -0.00008 0.00000 0.00728 0.00729 0.40812 D35 1.97864 -0.00007 0.00000 0.00636 0.00637 1.98501 D36 -1.75224 -0.00010 0.00000 0.00645 0.00646 -1.74578 D37 0.04458 -0.00014 0.00000 0.00750 0.00752 0.05211 D38 2.69680 0.00023 0.00000 0.00915 0.00914 2.70593 D39 1.66984 0.00012 0.00000 0.00754 0.00754 1.67738 D40 2.16193 0.00017 0.00000 -0.00513 -0.00510 2.15684 D41 -1.44044 0.00014 0.00000 0.00761 0.00759 -1.43285 D42 -2.46739 0.00002 0.00000 0.00599 0.00599 -2.46140 D43 -1.97530 0.00007 0.00000 -0.00668 -0.00664 -1.98194 D44 3.08524 0.00017 0.00000 0.01292 0.01290 3.09814 D45 2.05828 0.00006 0.00000 0.01130 0.01130 2.06958 D46 2.55038 0.00011 0.00000 -0.00137 -0.00134 2.54904 D47 -2.74069 0.00019 0.00000 0.01407 0.01405 -2.72664 D48 2.51554 0.00007 0.00000 0.01245 0.01245 2.52799 D49 3.00763 0.00012 0.00000 -0.00021 -0.00018 3.00745 D50 0.89667 -0.00009 0.00000 0.00486 0.00486 0.90154 D51 -2.42040 -0.00003 0.00000 0.00152 0.00151 -2.41889 D52 2.42181 0.00003 0.00000 -0.00283 -0.00284 2.41897 D53 -3.13135 0.00000 0.00000 -0.00856 -0.00856 -3.13991 D54 -1.70566 -0.00012 0.00000 0.00757 0.00758 -1.69808 D55 3.13654 -0.00006 0.00000 0.00322 0.00324 3.13978 D56 -2.41662 -0.00009 0.00000 -0.00251 -0.00249 -2.41910 D57 3.12903 0.00006 0.00000 0.01114 0.01114 3.14017 D58 1.68805 0.00012 0.00000 0.00680 0.00679 1.69484 D59 2.41807 0.00009 0.00000 0.00107 0.00107 2.41915 D60 -2.70316 -0.00022 0.00000 -0.00360 -0.00361 -2.70677 D61 -1.67538 -0.00010 0.00000 -0.00283 -0.00285 -1.67822 D62 -2.14101 -0.00018 0.00000 -0.01221 -0.01221 -2.15322 D63 1.43396 -0.00012 0.00000 -0.00206 -0.00206 1.43190 D64 2.46175 0.00000 0.00000 -0.00129 -0.00130 2.46045 D65 1.99611 -0.00009 0.00000 -0.01067 -0.01066 1.98545 D66 -3.10605 -0.00015 0.00000 0.00459 0.00458 -3.10147 D67 -2.07827 -0.00003 0.00000 0.00536 0.00535 -2.07292 D68 -2.54390 -0.00012 0.00000 -0.00401 -0.00401 -2.54791 D69 2.71817 -0.00015 0.00000 0.00481 0.00483 2.72300 D70 -2.53723 -0.00003 0.00000 0.00558 0.00559 -2.53164 D71 -3.00287 -0.00012 0.00000 -0.00379 -0.00377 -3.00663 D72 -2.55236 0.00000 0.00000 0.00377 0.00376 -2.54860 D73 -3.01287 0.00000 0.00000 0.00531 0.00530 -3.00757 D74 -2.15038 -0.00006 0.00000 -0.00326 -0.00326 -2.15364 D75 1.98774 0.00004 0.00000 -0.00155 -0.00155 1.98619 D76 -3.10945 0.00000 0.00000 0.00734 0.00735 -3.10210 D77 2.71322 0.00000 0.00000 0.00888 0.00889 2.72211 D78 -2.70747 -0.00006 0.00000 0.00031 0.00033 -2.70714 D79 1.43065 0.00004 0.00000 0.00203 0.00204 1.43269 D80 -2.08161 0.00001 0.00000 0.00799 0.00798 -2.07362 D81 -2.54211 0.00000 0.00000 0.00954 0.00952 -2.53259 D82 -1.67962 -0.00005 0.00000 0.00096 0.00096 -1.67866 D83 2.45850 0.00005 0.00000 0.00268 0.00267 2.46117 D84 2.02107 0.00013 0.00000 0.00586 0.00586 2.02694 D85 0.90898 0.00006 0.00000 -0.00402 -0.00402 0.90497 D86 -0.42753 0.00022 0.00000 0.01459 0.01459 -0.41294 D87 -0.07353 0.00019 0.00000 0.01604 0.01603 -0.05749 D88 -1.18844 0.00022 0.00000 0.01364 0.01365 -1.17479 D89 1.60118 0.00012 0.00000 0.00996 0.00995 1.61113 D90 -2.35081 0.00020 0.00000 0.01192 0.01194 -2.33887 D91 -1.99680 0.00017 0.00000 0.01337 0.01338 -1.98342 D92 -3.11172 0.00020 0.00000 0.01097 0.01100 -3.10072 D93 -0.32209 0.00010 0.00000 0.00729 0.00730 -0.31480 D94 1.37511 0.00017 0.00000 0.01397 0.01396 1.38907 D95 1.72912 0.00013 0.00000 0.01542 0.01540 1.74452 D96 0.61420 0.00017 0.00000 0.01302 0.01302 0.62722 D97 -2.87936 0.00007 0.00000 0.00933 0.00932 -2.87004 D98 0.40136 -0.00017 0.00000 0.00724 0.00723 0.40859 D99 2.33730 -0.00018 0.00000 -0.00006 -0.00008 2.33723 D100 -1.39199 -0.00009 0.00000 0.00042 0.00042 -1.39157 D101 0.04279 -0.00012 0.00000 0.00959 0.00958 0.05237 D102 1.97873 -0.00013 0.00000 0.00228 0.00227 1.98101 D103 -1.75056 -0.00004 0.00000 0.00277 0.00277 -1.74779 D104 1.16839 -0.00018 0.00000 0.00313 0.00312 1.17151 D105 3.10433 -0.00019 0.00000 -0.00417 -0.00418 3.10014 D106 -0.62496 -0.00010 0.00000 -0.00369 -0.00369 -0.62865 D107 -1.62112 -0.00008 0.00000 0.00672 0.00671 -1.61441 D108 0.31482 -0.00009 0.00000 -0.00059 -0.00059 0.31423 D109 2.86871 0.00000 0.00000 -0.00010 -0.00009 2.86862 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.024247 0.001800 NO RMS Displacement 0.004208 0.001200 NO Predicted change in Energy=-3.972966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302874 1.368335 -0.244599 2 1 0 -1.214654 0.835349 -0.450566 3 1 0 -0.386309 2.432571 -0.364797 4 6 0 0.912273 0.755332 -0.522510 5 6 0 2.109325 1.395589 -0.227367 6 1 0 0.925229 -0.312929 -0.649545 7 1 0 3.035487 0.882860 -0.419893 8 1 0 2.170991 2.461298 -0.347603 9 6 0 -0.317877 1.367199 1.774061 10 1 0 -1.245254 1.878893 1.963561 11 1 0 -0.377772 0.301449 1.895350 12 6 0 0.878583 2.009365 2.068254 13 6 0 2.095127 1.397776 1.791421 14 1 0 0.864119 3.077994 2.192012 15 1 0 3.006087 1.933373 1.993817 16 1 0 2.180956 0.334079 1.914942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076029 0.000000 3 H 1.074248 1.801286 0.000000 4 C 1.389096 2.129646 2.127045 0.000000 5 C 2.412414 3.378242 2.705995 1.389234 0.000000 6 H 2.121053 2.436644 3.055975 1.075866 2.121167 7 H 3.378027 4.250517 3.756771 2.129514 1.075980 8 H 2.706508 3.757246 2.557519 2.127272 1.074242 9 C 2.018717 2.456835 2.390485 2.676171 3.146082 10 H 2.454531 2.630196 2.542755 3.478198 4.035710 11 H 2.392329 2.547300 3.106448 2.777818 3.448002 12 C 2.675079 3.479138 2.774670 2.878505 2.676065 13 C 3.145895 4.037013 3.446390 2.676967 2.018839 14 H 3.197168 4.041531 2.918461 3.572913 3.199128 15 H 4.034724 4.999531 4.161803 3.479043 2.455006 16 H 3.450031 4.168580 4.023895 2.779961 2.391950 6 7 8 9 10 6 H 0.000000 7 H 2.436358 0.000000 8 H 3.056048 1.801124 0.000000 9 C 3.200314 4.036468 3.448620 0.000000 10 H 4.042698 4.999768 4.165502 1.075997 0.000000 11 H 2.924339 4.165180 4.023926 1.074301 1.801529 12 C 3.575144 3.480248 2.776856 1.389404 2.130415 13 C 3.202106 2.457504 2.390033 2.413261 3.379239 14 H 4.424539 4.044194 2.921964 2.120994 2.437107 15 H 4.045146 2.632573 2.541326 3.378991 4.251798 16 H 2.927809 2.546143 3.105523 2.707647 3.758687 11 12 13 14 15 11 H 0.000000 12 C 2.127275 0.000000 13 C 2.707022 1.389482 0.000000 14 H 3.056061 1.075869 2.121082 0.000000 15 H 3.758108 2.130162 1.075954 2.436691 0.000000 16 H 2.559011 2.127501 1.074279 3.056124 1.801334 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 0.974785 -1.206795 -0.257187 2 1 0 1.299705 -2.126617 0.196897 3 1 0 0.819401 -1.278194 -1.317737 4 6 0 1.412587 -0.001465 0.276757 5 6 0 0.977221 1.205617 -0.255579 6 1 0 1.807319 -0.002551 1.277593 7 1 0 1.303825 2.123896 0.200302 8 1 0 0.823064 1.279322 -1.316144 9 6 0 -0.977221 -1.205763 0.257483 10 1 0 -1.300649 -2.125293 -0.198179 11 1 0 -0.824053 -1.277688 1.318373 12 6 0 -1.412161 0.000743 -0.276947 13 6 0 -0.975745 1.207497 0.255918 14 1 0 -1.803834 0.000300 -1.278987 15 1 0 -1.297886 2.126503 -0.201608 16 1 0 -0.823687 1.281322 1.316815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901689 4.0370186 2.4721609 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7852286453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619320248 A.U. after 12 cycles Convg = 0.8134D-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 -0.000182219 0.000116467 -0.000211749 2 1 -0.000021518 0.000007731 0.000073413 3 1 -0.000006918 0.000009371 0.000006099 4 6 0.000081306 -0.000263446 -0.000010520 5 6 0.000077301 0.000166214 -0.000208259 6 1 -0.000000307 -0.000003668 0.000067839 7 1 0.000065943 -0.000006425 0.000103978 8 1 -0.000030211 0.000020489 -0.000007275 9 6 0.000167459 -0.000121057 0.000073999 10 1 0.000038914 0.000004219 0.000122179 11 1 -0.000025552 0.000012369 -0.000091046 12 6 0.000025513 0.000198275 0.000026477 13 6 -0.000181730 -0.000161727 0.000078082 14 1 0.000001883 0.000020807 -0.000040814 15 1 0.000008001 0.000011785 0.000100443 16 1 -0.000017866 -0.000011404 -0.000082848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263446 RMS 0.000099097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128458 RMS 0.000024062 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02568 0.00165 0.00516 0.00643 0.00744 Eigenvalues --- 0.00810 0.00943 0.00952 0.01115 0.01205 Eigenvalues --- 0.01220 0.01253 0.01288 0.01440 0.01483 Eigenvalues --- 0.01591 0.01809 0.01935 0.02029 0.02716 Eigenvalues --- 0.03112 0.03437 0.03657 0.04677 0.05611 Eigenvalues --- 0.06027 0.06080 0.07685 0.17993 0.23034 Eigenvalues --- 0.23282 0.26331 0.26452 0.27413 0.28382 Eigenvalues --- 0.29084 0.31500 0.31641 0.31874 0.33542 Eigenvalues --- 0.39074 0.39112 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R22 1 -0.30733 0.30722 -0.18440 0.17788 0.17342 R8 R9 R26 R6 R23 1 -0.16684 -0.15699 0.15170 -0.15010 0.14187 RFO step: Lambda0=1.366662106D-09 Lambda=-4.48168019D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103257 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 0.00000 0.00000 -0.00009 -0.00009 2.03331 R2 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R3 2.62501 0.00013 0.00000 0.00026 0.00026 2.62527 R4 3.81482 0.00002 0.00000 0.00345 0.00345 3.81827 R5 4.63839 0.00002 0.00000 0.00498 0.00498 4.64337 R6 4.52085 -0.00001 0.00000 -0.00005 -0.00005 4.52079 R7 5.05517 0.00003 0.00000 0.00312 0.00312 5.05829 R8 4.64275 0.00001 0.00000 0.00075 0.00075 4.64349 R9 4.51736 0.00003 0.00000 0.00356 0.00356 4.52092 R10 5.24337 0.00003 0.00000 0.00387 0.00388 5.24724 R11 2.62527 0.00009 0.00000 0.00005 0.00005 2.62532 R12 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R13 5.05723 0.00002 0.00000 0.00112 0.00112 5.05835 R14 5.24931 -0.00002 0.00000 -0.00219 -0.00219 5.24713 R15 5.43959 0.00003 0.00000 0.00098 0.00098 5.44056 R16 5.05873 0.00000 0.00000 -0.00023 -0.00023 5.05850 R17 5.25337 -0.00004 0.00000 -0.00584 -0.00584 5.24752 R18 2.03331 0.00003 0.00000 0.00001 0.00001 2.03332 R19 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R20 5.05703 0.00002 0.00000 0.00147 0.00146 5.05849 R21 3.81505 0.00002 0.00000 0.00320 0.00320 3.81825 R22 4.63929 0.00002 0.00000 0.00417 0.00418 4.64346 R23 4.52013 -0.00001 0.00000 0.00055 0.00055 4.52068 R24 4.64401 0.00001 0.00000 -0.00038 -0.00038 4.64363 R25 5.24750 0.00001 0.00000 0.00017 0.00017 5.24767 R26 4.51651 0.00003 0.00000 0.00429 0.00429 4.52080 R27 2.03334 0.00000 0.00000 -0.00004 -0.00004 2.03330 R28 2.03013 0.00000 0.00000 -0.00010 -0.00010 2.03004 R29 2.62559 -0.00008 0.00000 -0.00027 -0.00027 2.62532 R30 2.62574 -0.00008 0.00000 -0.00039 -0.00039 2.62535 R31 2.03310 0.00002 0.00000 -0.00004 -0.00004 2.03306 R32 2.03326 0.00003 0.00000 0.00005 0.00005 2.03331 R33 2.03009 0.00000 0.00000 -0.00008 -0.00008 2.03001 A1 1.98611 0.00001 0.00000 0.00038 0.00038 1.98649 A2 2.07643 0.00001 0.00000 0.00070 0.00070 2.07713 A3 1.52068 0.00000 0.00000 -0.00102 -0.00102 1.51966 A4 1.49452 -0.00002 0.00000 -0.00140 -0.00140 1.49312 A5 2.28952 -0.00003 0.00000 -0.00186 -0.00186 2.28766 A6 2.07458 0.00001 0.00000 0.00016 0.00016 2.07473 A7 1.43515 0.00001 0.00000 0.00071 0.00071 1.43586 A8 2.14059 0.00000 0.00000 0.00036 0.00036 2.14095 A9 2.22387 -0.00005 0.00000 -0.00167 -0.00167 2.22221 A10 0.76125 -0.00001 0.00000 -0.00050 -0.00050 0.76075 A11 0.85252 -0.00003 0.00000 -0.00079 -0.00079 0.85173 A12 0.85967 -0.00001 0.00000 -0.00038 -0.00038 0.85929 A13 2.10352 -0.00003 0.00000 -0.00040 -0.00041 2.10311 A14 2.06273 0.00001 0.00000 0.00011 0.00011 2.06284 A15 1.67870 -0.00003 0.00000 0.00071 0.00071 1.67941 A16 1.86573 -0.00001 0.00000 0.00068 0.00068 1.86641 A17 2.06272 0.00002 0.00000 0.00013 0.00013 2.06285 A18 1.67940 -0.00003 0.00000 0.00008 0.00008 1.67948 A19 1.86560 -0.00001 0.00000 0.00082 0.00081 1.86641 A20 1.91122 0.00000 0.00000 -0.00173 -0.00174 1.90948 A21 1.51690 -0.00001 0.00000 -0.00186 -0.00186 1.51504 A22 2.14003 -0.00001 0.00000 -0.00243 -0.00243 2.13761 A23 1.91244 -0.00001 0.00000 -0.00281 -0.00281 1.90963 A24 1.51834 -0.00001 0.00000 -0.00313 -0.00314 1.51521 A25 0.93535 -0.00004 0.00000 -0.00048 -0.00048 0.93487 A26 1.03793 -0.00002 0.00000 -0.00038 -0.00038 1.03755 A27 0.77036 -0.00001 0.00000 0.00007 0.00007 0.77043 A28 1.03799 -0.00002 0.00000 -0.00040 -0.00040 1.03759 A29 0.95698 -0.00001 0.00000 -0.00054 -0.00054 0.95644 A30 0.77017 -0.00001 0.00000 0.00022 0.00022 0.77039 A31 2.07608 0.00000 0.00000 0.00098 0.00098 2.07706 A32 2.07475 0.00000 0.00000 -0.00007 -0.00007 2.07469 A33 2.22423 -0.00003 0.00000 -0.00197 -0.00197 2.22226 A34 1.98592 0.00002 0.00000 0.00064 0.00064 1.98655 A35 2.28983 -0.00004 0.00000 -0.00211 -0.00212 2.28771 A36 1.52263 -0.00002 0.00000 -0.00273 -0.00273 1.51991 A37 1.49373 -0.00002 0.00000 -0.00066 -0.00066 1.49306 A38 1.43334 0.00001 0.00000 0.00234 0.00234 1.43569 A39 2.13979 0.00001 0.00000 0.00110 0.00110 2.14089 A40 0.85213 -0.00002 0.00000 -0.00044 -0.00044 0.85169 A41 0.85959 -0.00001 0.00000 -0.00033 -0.00033 0.85926 A42 0.76113 0.00000 0.00000 -0.00037 -0.00037 0.76076 A43 0.76101 0.00000 0.00000 -0.00027 -0.00027 0.76073 A44 0.85163 0.00002 0.00000 0.00004 0.00004 0.85167 A45 1.51859 0.00001 0.00000 0.00101 0.00101 1.51960 A46 1.43753 -0.00003 0.00000 -0.00175 -0.00175 1.43578 A47 2.22195 0.00003 0.00000 0.00019 0.00019 2.22214 A48 0.85956 0.00003 0.00000 -0.00029 -0.00029 0.85927 A49 1.49168 0.00000 0.00000 0.00141 0.00141 1.49308 A50 2.14307 -0.00002 0.00000 -0.00221 -0.00221 2.14086 A51 2.28636 0.00003 0.00000 0.00121 0.00121 2.28757 A52 1.98650 -0.00002 0.00000 -0.00002 -0.00002 1.98648 A53 2.07728 -0.00004 0.00000 -0.00001 -0.00001 2.07727 A54 2.07443 0.00004 0.00000 0.00028 0.00028 2.07471 A55 0.93537 0.00003 0.00000 -0.00052 -0.00052 0.93486 A56 1.03835 0.00002 0.00000 -0.00082 -0.00082 1.03754 A57 1.67997 0.00002 0.00000 -0.00049 -0.00049 1.67948 A58 1.90873 0.00000 0.00000 0.00082 0.00081 1.90954 A59 0.77067 0.00002 0.00000 -0.00026 -0.00026 0.77041 A60 1.03843 0.00002 0.00000 -0.00085 -0.00085 1.03757 A61 0.95754 0.00001 0.00000 -0.00111 -0.00111 0.95643 A62 1.86666 0.00002 0.00000 -0.00025 -0.00025 1.86640 A63 1.51401 0.00000 0.00000 0.00110 0.00110 1.51510 A64 0.77048 0.00001 0.00000 -0.00010 -0.00010 0.77038 A65 2.13698 0.00002 0.00000 0.00069 0.00069 2.13767 A66 1.67941 0.00001 0.00000 0.00002 0.00002 1.67942 A67 1.90994 0.00000 0.00000 -0.00025 -0.00025 1.90968 A68 1.86690 0.00001 0.00000 -0.00048 -0.00048 1.86642 A69 1.51545 0.00000 0.00000 -0.00018 -0.00017 1.51527 A70 2.10404 -0.00001 0.00000 -0.00091 -0.00091 2.10313 A71 2.06219 0.00001 0.00000 0.00065 0.00065 2.06285 A72 2.06222 0.00001 0.00000 0.00063 0.00063 2.06285 A73 0.85131 0.00003 0.00000 0.00032 0.00032 0.85163 A74 0.85954 0.00002 0.00000 -0.00028 -0.00028 0.85925 A75 2.28653 0.00002 0.00000 0.00109 0.00108 2.28761 A76 0.76088 0.00001 0.00000 -0.00014 -0.00014 0.76074 A77 2.22248 0.00004 0.00000 -0.00025 -0.00026 2.22222 A78 1.52037 -0.00001 0.00000 -0.00054 -0.00054 1.51983 A79 1.43581 -0.00002 0.00000 -0.00020 -0.00020 1.43561 A80 1.49068 0.00000 0.00000 0.00232 0.00232 1.49300 A81 2.14238 -0.00002 0.00000 -0.00157 -0.00158 2.14081 A82 2.07681 -0.00003 0.00000 0.00039 0.00039 2.07720 A83 2.07472 0.00003 0.00000 -0.00006 -0.00006 2.07466 A84 1.98626 -0.00001 0.00000 0.00027 0.00028 1.98653 D1 -3.10337 0.00003 0.00000 0.00050 0.00051 -3.10286 D2 -0.31574 0.00002 0.00000 0.00001 0.00001 -0.31573 D3 -2.34256 0.00004 0.00000 0.00287 0.00288 -2.33968 D4 -1.98734 0.00003 0.00000 0.00332 0.00332 -1.98402 D5 0.62668 -0.00003 0.00000 -0.00187 -0.00187 0.62481 D6 -2.86887 -0.00003 0.00000 -0.00237 -0.00237 -2.87124 D7 1.38749 -0.00001 0.00000 0.00050 0.00050 1.38799 D8 1.74271 -0.00002 0.00000 0.00094 0.00094 1.74365 D9 -1.17342 -0.00001 0.00000 -0.00181 -0.00181 -1.17523 D10 1.61421 -0.00001 0.00000 -0.00230 -0.00230 1.61190 D11 -0.41261 0.00001 0.00000 0.00056 0.00056 -0.41205 D12 -0.05739 0.00000 0.00000 0.00100 0.00100 -0.05639 D13 2.54966 0.00000 0.00000 0.00040 0.00040 2.55007 D14 3.00832 -0.00001 0.00000 0.00065 0.00065 3.00897 D15 2.15718 -0.00001 0.00000 -0.00135 -0.00135 2.15583 D16 -1.98277 0.00000 0.00000 -0.00059 -0.00059 -1.98336 D17 3.09872 0.00000 0.00000 0.00028 0.00028 3.09900 D18 -2.72580 0.00000 0.00000 0.00053 0.00053 -2.72528 D19 2.70624 -0.00001 0.00000 -0.00147 -0.00147 2.70477 D20 -1.43371 0.00001 0.00000 -0.00071 -0.00071 -1.43443 D21 2.07030 -0.00001 0.00000 0.00042 0.00042 2.07072 D22 2.52896 -0.00001 0.00000 0.00066 0.00067 2.52963 D23 1.67782 -0.00002 0.00000 -0.00133 -0.00133 1.67649 D24 -2.46213 0.00000 0.00000 -0.00058 -0.00058 -2.46271 D25 2.02971 0.00004 0.00000 -0.00010 -0.00010 2.02961 D26 3.10285 -0.00003 0.00000 -0.00003 -0.00003 3.10282 D27 -0.62795 0.00002 0.00000 0.00300 0.00300 -0.62495 D28 1.16994 0.00002 0.00000 0.00490 0.00489 1.17483 D29 0.31522 -0.00003 0.00000 0.00047 0.00046 0.31568 D30 2.86761 0.00003 0.00000 0.00349 0.00349 2.87110 D31 -1.61769 0.00002 0.00000 0.00539 0.00539 -1.61230 D32 2.34102 -0.00005 0.00000 -0.00151 -0.00151 2.33951 D33 -1.38977 0.00001 0.00000 0.00152 0.00152 -1.38826 D34 0.40812 0.00001 0.00000 0.00342 0.00341 0.41153 D35 1.98501 -0.00003 0.00000 -0.00124 -0.00124 1.98377 D36 -1.74578 0.00002 0.00000 0.00179 0.00179 -1.74399 D37 0.05211 0.00002 0.00000 0.00369 0.00368 0.05579 D38 2.70593 -0.00004 0.00000 -0.00114 -0.00114 2.70479 D39 1.67738 -0.00001 0.00000 -0.00088 -0.00088 1.67650 D40 2.15684 -0.00003 0.00000 -0.00088 -0.00089 2.15595 D41 -1.43285 -0.00003 0.00000 -0.00158 -0.00158 -1.43442 D42 -2.46140 -0.00001 0.00000 -0.00131 -0.00131 -2.46272 D43 -1.98194 -0.00002 0.00000 -0.00132 -0.00132 -1.98326 D44 3.09814 -0.00002 0.00000 0.00089 0.00089 3.09903 D45 2.06958 0.00001 0.00000 0.00115 0.00115 2.07074 D46 2.54904 -0.00001 0.00000 0.00115 0.00115 2.55019 D47 -2.72664 -0.00001 0.00000 0.00140 0.00140 -2.72524 D48 2.52799 0.00001 0.00000 0.00166 0.00166 2.52965 D49 3.00745 0.00000 0.00000 0.00165 0.00165 3.00910 D50 0.90154 0.00003 0.00000 0.00108 0.00108 0.90262 D51 -2.41889 0.00000 0.00000 -0.00080 -0.00080 -2.41969 D52 2.41897 0.00001 0.00000 0.00076 0.00076 2.41973 D53 -3.13991 0.00000 0.00000 -0.00148 -0.00148 -3.14139 D54 -1.69808 0.00001 0.00000 0.00010 0.00010 -1.69799 D55 3.13978 0.00002 0.00000 0.00166 0.00166 3.14143 D56 -2.41910 0.00000 0.00000 -0.00059 -0.00059 -2.41969 D57 3.14017 0.00001 0.00000 0.00127 0.00127 3.14143 D58 1.69484 0.00001 0.00000 0.00283 0.00283 1.69767 D59 2.41915 0.00000 0.00000 0.00058 0.00058 2.41973 D60 -2.70677 0.00003 0.00000 0.00187 0.00187 -2.70490 D61 -1.67822 0.00002 0.00000 0.00166 0.00166 -1.67656 D62 -2.15322 0.00002 0.00000 -0.00229 -0.00230 -2.15551 D63 1.43190 0.00002 0.00000 0.00241 0.00241 1.43431 D64 2.46045 0.00002 0.00000 0.00220 0.00220 2.46264 D65 1.98545 0.00002 0.00000 -0.00176 -0.00176 1.98369 D66 -3.10147 0.00002 0.00000 0.00203 0.00203 -3.09943 D67 -2.07292 0.00001 0.00000 0.00182 0.00182 -2.07109 D68 -2.54791 0.00001 0.00000 -0.00213 -0.00213 -2.55005 D69 2.72300 0.00001 0.00000 0.00182 0.00182 2.72482 D70 -2.53164 0.00000 0.00000 0.00161 0.00161 -2.53003 D71 -3.00663 0.00001 0.00000 -0.00234 -0.00234 -3.00898 D72 -2.54860 -0.00001 0.00000 -0.00131 -0.00130 -2.54991 D73 -3.00757 0.00000 0.00000 -0.00127 -0.00127 -3.00884 D74 -2.15364 0.00000 0.00000 -0.00174 -0.00174 -2.15538 D75 1.98619 -0.00001 0.00000 -0.00239 -0.00239 1.98380 D76 -3.10210 -0.00001 0.00000 0.00270 0.00270 -3.09940 D77 2.72211 0.00000 0.00000 0.00274 0.00274 2.72485 D78 -2.70714 0.00001 0.00000 0.00226 0.00226 -2.70487 D79 1.43269 -0.00001 0.00000 0.00161 0.00161 1.43430 D80 -2.07362 0.00001 0.00000 0.00255 0.00255 -2.07107 D81 -2.53259 0.00002 0.00000 0.00259 0.00259 -2.53000 D82 -1.67866 0.00002 0.00000 0.00211 0.00211 -1.67654 D83 2.46117 0.00001 0.00000 0.00147 0.00146 2.46263 D84 2.02694 -0.00002 0.00000 0.00246 0.00246 2.02940 D85 0.90497 -0.00004 0.00000 -0.00208 -0.00208 0.90289 D86 -0.41294 -0.00003 0.00000 0.00097 0.00097 -0.41198 D87 -0.05749 -0.00003 0.00000 0.00117 0.00117 -0.05632 D88 -1.17479 -0.00004 0.00000 -0.00037 -0.00037 -1.17516 D89 1.61113 -0.00002 0.00000 0.00093 0.00093 1.61206 D90 -2.33887 -0.00003 0.00000 -0.00073 -0.00073 -2.33960 D91 -1.98342 -0.00003 0.00000 -0.00053 -0.00053 -1.98395 D92 -3.10072 -0.00004 0.00000 -0.00207 -0.00207 -3.10279 D93 -0.31480 -0.00003 0.00000 -0.00078 -0.00078 -0.31557 D94 1.38907 -0.00001 0.00000 -0.00119 -0.00119 1.38788 D95 1.74452 -0.00001 0.00000 -0.00098 -0.00098 1.74354 D96 0.62722 -0.00002 0.00000 -0.00252 -0.00252 0.62469 D97 -2.87004 0.00000 0.00000 -0.00123 -0.00123 -2.87127 D98 0.40859 0.00004 0.00000 0.00286 0.00286 0.41146 D99 2.33723 0.00003 0.00000 0.00220 0.00220 2.33943 D100 -1.39157 0.00001 0.00000 0.00340 0.00340 -1.38817 D101 0.05237 0.00004 0.00000 0.00335 0.00335 0.05572 D102 1.98101 0.00003 0.00000 0.00269 0.00269 1.98370 D103 -1.74779 0.00001 0.00000 0.00389 0.00389 -1.74390 D104 1.17151 0.00004 0.00000 0.00326 0.00326 1.17477 D105 3.10014 0.00003 0.00000 0.00260 0.00260 3.10275 D106 -0.62865 0.00002 0.00000 0.00380 0.00380 -0.62485 D107 -1.61441 0.00003 0.00000 0.00196 0.00197 -1.61244 D108 0.31423 0.00002 0.00000 0.00131 0.00130 0.31553 D109 2.86862 0.00000 0.00000 0.00250 0.00250 2.87112 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005756 0.001800 NO RMS Displacement 0.001033 0.001200 YES Predicted change in Energy=-2.240224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302893 1.368009 -0.245982 2 1 0 -1.214787 0.834560 -0.449973 3 1 0 -0.386459 2.432143 -0.366998 4 6 0 0.912644 0.754815 -0.522458 5 6 0 2.109150 1.396753 -0.228643 6 1 0 0.926261 -0.313775 -0.646499 7 1 0 3.036295 0.885130 -0.419406 8 1 0 2.169062 2.462570 -0.348770 9 6 0 -0.317453 1.367899 1.774509 10 1 0 -1.244780 1.879202 1.965171 11 1 0 -0.377154 0.302033 1.894411 12 6 0 0.878957 2.010027 2.068309 13 6 0 2.094638 1.397024 1.791835 14 1 0 0.865156 3.078605 2.192416 15 1 0 3.006477 1.930619 1.995699 16 1 0 2.178320 0.332920 1.912921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075979 0.000000 3 H 1.074248 1.801467 0.000000 4 C 1.389235 2.130159 2.127267 0.000000 5 C 2.412277 3.378403 2.705409 1.389258 0.000000 6 H 2.121233 2.437495 3.056373 1.075851 2.121258 7 H 3.378377 4.251493 3.756493 2.130140 1.075987 8 H 2.705401 3.756474 2.555767 2.127248 1.074237 9 C 2.020544 2.457230 2.392369 2.676764 3.146721 10 H 2.457167 2.631558 2.545873 3.479514 4.036635 11 H 2.392301 2.545850 3.106675 2.776661 3.447822 12 C 2.676733 3.479545 2.776721 2.879021 2.676839 13 C 3.146696 4.036628 3.447879 2.676844 2.020530 14 H 3.199416 4.042786 2.921481 3.573904 3.199636 15 H 4.036533 5.000173 4.164838 3.479621 2.457215 16 H 3.447998 4.165104 4.022792 2.776869 2.392242 6 7 8 9 10 6 H 0.000000 7 H 2.437456 0.000000 8 H 3.056352 1.801499 0.000000 9 C 3.199395 4.036577 3.448098 0.000000 10 H 4.042695 5.000200 4.165209 1.075974 0.000000 11 H 2.921358 4.164780 4.022810 1.074250 1.801457 12 C 3.573859 3.479688 2.776948 1.389259 2.130261 13 C 3.199595 2.457304 2.392304 2.412328 3.378499 14 H 4.423958 4.043116 2.921865 2.121255 2.437630 15 H 4.042995 2.631856 2.545736 3.378474 4.251678 16 H 2.921728 2.545743 3.106565 2.705406 3.756506 11 12 13 14 15 11 H 0.000000 12 C 2.127275 0.000000 13 C 2.705417 1.389277 0.000000 14 H 3.056385 1.075849 2.121274 0.000000 15 H 3.756529 2.130240 1.075981 2.437586 0.000000 16 H 2.555727 2.127247 1.074235 3.056354 1.801483 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 -0.976928 -1.206220 0.256866 2 1 0 -1.300579 -2.125926 -0.198240 3 1 0 -0.822637 -1.277864 1.317559 4 6 0 -1.412460 -0.000193 -0.277724 5 6 0 -0.977241 1.206057 0.256678 6 1 0 -1.804171 -0.000331 -1.279730 7 1 0 -1.301148 2.125568 -0.198659 8 1 0 -0.823114 1.277903 1.317371 9 6 0 0.977217 -1.206042 -0.256859 10 1 0 1.300946 -2.125739 0.198197 11 1 0 0.822858 -1.277679 -1.317545 12 6 0 1.412471 0.000113 0.277731 13 6 0 0.976987 1.206287 -0.256676 14 1 0 1.804245 0.000068 1.279711 15 1 0 1.300554 2.125939 0.198604 16 1 0 0.822771 1.278049 -1.317360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907859 4.0335978 2.4716716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7598121629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322463 A.U. after 13 cycles Convg = 0.3292D-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 -0.000015047 0.000014108 -0.000002614 2 1 -0.000006781 -0.000009067 0.000003586 3 1 0.000000216 -0.000005925 0.000002046 4 6 0.000005013 -0.000008567 -0.000002131 5 6 0.000001639 0.000006751 0.000003763 6 1 0.000000312 0.000001277 -0.000004952 7 1 0.000006088 0.000000882 0.000008784 8 1 0.000006187 0.000001822 -0.000000824 9 6 0.000016042 -0.000023410 -0.000017786 10 1 -0.000000016 0.000018307 0.000006874 11 1 -0.000000795 0.000007133 0.000003605 12 6 0.000001933 0.000007017 0.000012653 13 6 -0.000020834 -0.000016528 -0.000023308 14 1 -0.000000207 0.000000498 0.000001041 15 1 -0.000001080 0.000008979 0.000003307 16 1 0.000007330 -0.000003276 0.000005953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023410 RMS 0.000009341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011192 RMS 0.000002268 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02573 0.00162 0.00581 0.00652 0.00733 Eigenvalues --- 0.00804 0.00942 0.00951 0.01117 0.01205 Eigenvalues --- 0.01223 0.01254 0.01282 0.01406 0.01518 Eigenvalues --- 0.01591 0.01806 0.01938 0.02031 0.02717 Eigenvalues --- 0.03108 0.03437 0.03677 0.04678 0.05618 Eigenvalues --- 0.06038 0.06095 0.07745 0.17998 0.23049 Eigenvalues --- 0.23301 0.26335 0.26459 0.27446 0.28385 Eigenvalues --- 0.29087 0.31496 0.31656 0.31880 0.33545 Eigenvalues --- 0.39075 0.39112 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R22 1 -0.30771 0.30679 -0.18479 0.17866 0.17344 R8 R9 R26 R6 R23 1 -0.16661 -0.15766 0.15106 -0.15059 0.14136 RFO step: Lambda0=1.064906548D-10 Lambda=-3.29506328D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010348 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R2 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03002 R3 2.62527 0.00001 0.00000 0.00006 0.00006 2.62534 R4 3.81827 0.00000 0.00000 -0.00022 -0.00022 3.81805 R5 4.64337 0.00000 0.00000 -0.00004 -0.00004 4.64333 R6 4.52079 0.00000 0.00000 -0.00007 -0.00007 4.52072 R7 5.05829 0.00000 0.00000 0.00006 0.00006 5.05835 R8 4.64349 0.00000 0.00000 -0.00020 -0.00020 4.64330 R9 4.52092 0.00000 0.00000 -0.00031 -0.00031 4.52061 R10 5.24724 0.00000 0.00000 0.00024 0.00024 5.24748 R11 2.62532 0.00001 0.00000 0.00003 0.00003 2.62534 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 5.05835 0.00000 0.00000 -0.00003 -0.00003 5.05832 R14 5.24713 0.00000 0.00000 0.00043 0.00043 5.24756 R15 5.44056 0.00000 0.00000 -0.00003 -0.00003 5.44053 R16 5.05850 0.00000 0.00000 -0.00019 -0.00019 5.05831 R17 5.24752 0.00000 0.00000 0.00001 0.00001 5.24753 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R20 5.05849 0.00000 0.00000 -0.00017 -0.00017 5.05832 R21 3.81825 0.00000 0.00000 -0.00022 -0.00022 3.81802 R22 4.64346 0.00000 0.00000 -0.00017 -0.00017 4.64329 R23 4.52068 0.00000 0.00000 0.00003 0.00003 4.52071 R24 4.64363 0.00000 0.00000 -0.00039 -0.00039 4.64324 R25 5.24767 0.00000 0.00000 -0.00022 -0.00022 5.24745 R26 4.52080 0.00000 0.00000 -0.00019 -0.00019 4.52061 R27 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R28 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03002 R29 2.62532 -0.00001 0.00000 0.00001 0.00001 2.62533 R30 2.62535 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R31 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R33 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 1.98649 0.00000 0.00000 0.00001 0.00001 1.98650 A2 2.07713 0.00000 0.00000 -0.00004 -0.00004 2.07709 A3 1.51966 0.00000 0.00000 0.00016 0.00016 1.51982 A4 1.49312 0.00000 0.00000 -0.00015 -0.00015 1.49297 A5 2.28766 0.00000 0.00000 -0.00003 -0.00003 2.28763 A6 2.07473 0.00000 0.00000 0.00003 0.00003 2.07476 A7 1.43586 0.00000 0.00000 -0.00023 -0.00023 1.43563 A8 2.14095 0.00000 0.00000 -0.00008 -0.00008 2.14087 A9 2.22221 0.00000 0.00000 0.00006 0.00006 2.22227 A10 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A11 0.85173 0.00000 0.00000 -0.00006 -0.00006 0.85167 A12 0.85929 0.00000 0.00000 0.00001 0.00001 0.85930 A13 2.10311 0.00000 0.00000 0.00004 0.00004 2.10315 A14 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A15 1.67941 0.00000 0.00000 0.00003 0.00003 1.67944 A16 1.86641 0.00000 0.00000 0.00000 0.00000 1.86641 A17 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A18 1.67948 0.00000 0.00000 -0.00005 -0.00005 1.67943 A19 1.86641 0.00000 0.00000 -0.00001 -0.00001 1.86640 A20 1.90948 0.00000 0.00000 0.00018 0.00018 1.90966 A21 1.51504 0.00000 0.00000 0.00020 0.00020 1.51524 A22 2.13761 0.00000 0.00000 0.00010 0.00010 2.13770 A23 1.90963 0.00000 0.00000 0.00002 0.00002 1.90965 A24 1.51521 0.00000 0.00000 0.00002 0.00002 1.51523 A25 0.93487 0.00000 0.00000 0.00002 0.00002 0.93490 A26 1.03755 0.00000 0.00000 0.00006 0.00006 1.03761 A27 0.77043 0.00000 0.00000 -0.00002 -0.00002 0.77041 A28 1.03759 0.00000 0.00000 0.00002 0.00002 1.03761 A29 0.95644 0.00000 0.00000 0.00007 0.00007 0.95651 A30 0.77039 0.00000 0.00000 0.00002 0.00002 0.77041 A31 2.07706 0.00000 0.00000 0.00005 0.00005 2.07711 A32 2.07469 0.00000 0.00000 0.00007 0.00007 2.07476 A33 2.22226 0.00000 0.00000 0.00001 0.00001 2.22227 A34 1.98655 0.00000 0.00000 -0.00005 -0.00005 1.98650 A35 2.28771 0.00000 0.00000 -0.00010 -0.00010 2.28761 A36 1.51991 0.00000 0.00000 -0.00012 -0.00012 1.51978 A37 1.49306 0.00000 0.00000 -0.00010 -0.00010 1.49297 A38 1.43569 0.00000 0.00000 -0.00003 -0.00003 1.43565 A39 2.14089 0.00000 0.00000 0.00000 0.00000 2.14089 A40 0.85169 0.00000 0.00000 -0.00001 -0.00001 0.85168 A41 0.85926 0.00000 0.00000 0.00004 0.00004 0.85930 A42 0.76076 0.00000 0.00000 0.00002 0.00002 0.76078 A43 0.76073 0.00000 0.00000 0.00005 0.00005 0.76078 A44 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A45 1.51960 0.00000 0.00000 0.00024 0.00024 1.51984 A46 1.43578 0.00000 0.00000 -0.00008 -0.00008 1.43570 A47 2.22214 0.00000 0.00000 0.00014 0.00014 2.22229 A48 0.85927 0.00000 0.00000 0.00004 0.00004 0.85931 A49 1.49308 0.00000 0.00000 -0.00011 -0.00011 1.49297 A50 2.14086 0.00000 0.00000 0.00008 0.00008 2.14094 A51 2.28757 0.00000 0.00000 0.00008 0.00008 2.28765 A52 1.98648 0.00000 0.00000 0.00004 0.00004 1.98652 A53 2.07727 0.00000 0.00000 -0.00023 -0.00023 2.07704 A54 2.07471 0.00000 0.00000 0.00003 0.00003 2.07474 A55 0.93486 0.00000 0.00000 0.00004 0.00004 0.93490 A56 1.03754 0.00000 0.00000 0.00008 0.00008 1.03762 A57 1.67948 0.00000 0.00000 -0.00005 -0.00005 1.67943 A58 1.90954 0.00000 0.00000 0.00008 0.00008 1.90962 A59 0.77041 0.00000 0.00000 0.00000 0.00000 0.77042 A60 1.03757 0.00000 0.00000 0.00005 0.00005 1.03762 A61 0.95643 0.00000 0.00000 0.00010 0.00010 0.95653 A62 1.86640 0.00000 0.00000 0.00001 0.00001 1.86641 A63 1.51510 0.00000 0.00000 0.00010 0.00010 1.51520 A64 0.77038 0.00000 0.00000 0.00004 0.00004 0.77042 A65 2.13767 0.00000 0.00000 0.00000 0.00000 2.13767 A66 1.67942 0.00000 0.00000 0.00001 0.00001 1.67944 A67 1.90968 0.00000 0.00000 -0.00007 -0.00007 1.90962 A68 1.86642 0.00000 0.00000 -0.00001 -0.00001 1.86641 A69 1.51527 0.00000 0.00000 -0.00008 -0.00008 1.51519 A70 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 A71 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A72 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A73 0.85163 0.00000 0.00000 0.00007 0.00007 0.85170 A74 0.85925 0.00000 0.00000 0.00006 0.00006 0.85932 A75 2.28761 0.00000 0.00000 0.00004 0.00004 2.28765 A76 0.76074 0.00000 0.00000 0.00004 0.00004 0.76078 A77 2.22222 0.00000 0.00000 0.00007 0.00007 2.22229 A78 1.51983 0.00000 0.00000 -0.00002 -0.00002 1.51981 A79 1.43561 0.00000 0.00000 0.00010 0.00010 1.43571 A80 1.49300 0.00000 0.00000 -0.00003 -0.00003 1.49297 A81 2.14081 0.00000 0.00000 0.00015 0.00015 2.14095 A82 2.07720 0.00000 0.00000 -0.00015 -0.00015 2.07705 A83 2.07466 0.00000 0.00000 0.00008 0.00008 2.07474 A84 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98652 D1 -3.10286 0.00000 0.00000 0.00018 0.00018 -3.10268 D2 -0.31573 0.00000 0.00000 0.00021 0.00021 -0.31552 D3 -2.33968 0.00000 0.00000 0.00016 0.00016 -2.33952 D4 -1.98402 0.00000 0.00000 0.00019 0.00019 -1.98383 D5 0.62481 0.00000 0.00000 0.00018 0.00018 0.62499 D6 -2.87124 0.00000 0.00000 0.00021 0.00021 -2.87103 D7 1.38799 0.00000 0.00000 0.00017 0.00017 1.38815 D8 1.74365 0.00000 0.00000 0.00019 0.00019 1.74384 D9 -1.17523 0.00000 0.00000 0.00045 0.00045 -1.17478 D10 1.61190 0.00000 0.00000 0.00047 0.00047 1.61238 D11 -0.41205 0.00000 0.00000 0.00043 0.00043 -0.41162 D12 -0.05639 0.00000 0.00000 0.00046 0.00046 -0.05593 D13 2.55007 0.00000 0.00000 -0.00016 -0.00016 2.54991 D14 3.00897 0.00000 0.00000 -0.00017 -0.00017 3.00880 D15 2.15583 0.00000 0.00000 -0.00027 -0.00027 2.15557 D16 -1.98336 0.00000 0.00000 -0.00029 -0.00029 -1.98365 D17 3.09900 0.00000 0.00000 0.00032 0.00032 3.09933 D18 -2.72528 0.00000 0.00000 0.00031 0.00031 -2.72496 D19 2.70477 0.00000 0.00000 0.00021 0.00021 2.70498 D20 -1.43443 0.00000 0.00000 0.00019 0.00019 -1.43423 D21 2.07072 0.00000 0.00000 0.00027 0.00027 2.07099 D22 2.52963 0.00000 0.00000 0.00025 0.00025 2.52988 D23 1.67649 0.00000 0.00000 0.00016 0.00016 1.67664 D24 -2.46271 0.00000 0.00000 0.00013 0.00013 -2.46257 D25 2.02961 0.00000 0.00000 -0.00022 -0.00022 2.02939 D26 3.10282 0.00000 0.00000 -0.00014 -0.00014 3.10267 D27 -0.62495 0.00000 0.00000 -0.00004 -0.00004 -0.62499 D28 1.17483 0.00000 0.00000 -0.00001 -0.00001 1.17482 D29 0.31568 0.00000 0.00000 -0.00017 -0.00017 0.31551 D30 2.87110 0.00000 0.00000 -0.00007 -0.00007 2.87103 D31 -1.61230 0.00000 0.00000 -0.00004 -0.00004 -1.61235 D32 2.33951 0.00000 0.00000 0.00000 0.00000 2.33952 D33 -1.38826 0.00000 0.00000 0.00011 0.00011 -1.38815 D34 0.41153 0.00000 0.00000 0.00013 0.00013 0.41166 D35 1.98377 0.00000 0.00000 0.00006 0.00006 1.98383 D36 -1.74399 0.00000 0.00000 0.00016 0.00016 -1.74383 D37 0.05579 0.00000 0.00000 0.00019 0.00019 0.05598 D38 2.70479 0.00000 0.00000 0.00017 0.00017 2.70497 D39 1.67650 0.00000 0.00000 0.00014 0.00014 1.67664 D40 2.15595 0.00000 0.00000 -0.00044 -0.00044 2.15551 D41 -1.43442 0.00000 0.00000 0.00019 0.00019 -1.43423 D42 -2.46272 0.00000 0.00000 0.00016 0.00016 -2.46256 D43 -1.98326 0.00000 0.00000 -0.00042 -0.00042 -1.98369 D44 3.09903 0.00000 0.00000 0.00028 0.00028 3.09931 D45 2.07074 0.00000 0.00000 0.00025 0.00025 2.07098 D46 2.55019 0.00000 0.00000 -0.00034 -0.00034 2.54985 D47 -2.72524 0.00000 0.00000 0.00026 0.00026 -2.72498 D48 2.52965 0.00000 0.00000 0.00023 0.00023 2.52988 D49 3.00910 0.00000 0.00000 -0.00035 -0.00035 3.00875 D50 0.90262 0.00000 0.00000 0.00020 0.00020 0.90282 D51 -2.41969 0.00000 0.00000 0.00005 0.00005 -2.41964 D52 2.41973 0.00000 0.00000 -0.00009 -0.00009 2.41964 D53 -3.14139 0.00000 0.00000 -0.00021 -0.00021 3.14158 D54 -1.69799 0.00000 0.00000 0.00030 0.00030 -1.69768 D55 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D56 -2.41969 0.00000 0.00000 0.00004 0.00004 -2.41965 D57 3.14143 0.00000 0.00000 0.00018 0.00018 -3.14157 D58 1.69767 0.00000 0.00000 0.00004 0.00004 1.69771 D59 2.41973 0.00000 0.00000 -0.00008 -0.00008 2.41965 D60 -2.70490 0.00000 0.00000 -0.00006 -0.00006 -2.70496 D61 -1.67656 0.00000 0.00000 -0.00006 -0.00006 -1.67663 D62 -2.15551 0.00000 0.00000 -0.00003 -0.00003 -2.15554 D63 1.43431 0.00000 0.00000 -0.00007 -0.00007 1.43424 D64 2.46264 0.00000 0.00000 -0.00008 -0.00008 2.46257 D65 1.98369 0.00000 0.00000 -0.00004 -0.00004 1.98366 D66 -3.09943 0.00000 0.00000 0.00014 0.00014 -3.09929 D67 -2.07109 0.00000 0.00000 0.00014 0.00014 -2.07096 D68 -2.55005 0.00000 0.00000 0.00018 0.00018 -2.54987 D69 2.72482 0.00000 0.00000 0.00019 0.00019 2.72501 D70 -2.53003 0.00000 0.00000 0.00018 0.00018 -2.52985 D71 -3.00898 0.00000 0.00000 0.00022 0.00022 -3.00876 D72 -2.54991 0.00000 0.00000 -0.00002 -0.00002 -2.54992 D73 -3.00884 0.00000 0.00000 0.00002 0.00002 -3.00881 D74 -2.15538 0.00000 0.00000 -0.00022 -0.00022 -2.15560 D75 1.98380 0.00000 0.00000 -0.00018 -0.00018 1.98362 D76 -3.09940 0.00000 0.00000 0.00010 0.00010 -3.09930 D77 2.72485 0.00000 0.00000 0.00014 0.00014 2.72499 D78 -2.70487 0.00000 0.00000 -0.00010 -0.00010 -2.70497 D79 1.43430 0.00000 0.00000 -0.00006 -0.00006 1.43424 D80 -2.07107 0.00000 0.00000 0.00011 0.00011 -2.07096 D81 -2.53000 0.00000 0.00000 0.00015 0.00015 -2.52985 D82 -1.67654 0.00000 0.00000 -0.00009 -0.00009 -1.67663 D83 2.46263 0.00000 0.00000 -0.00005 -0.00005 2.46258 D84 2.02940 0.00000 0.00000 0.00001 0.00001 2.02941 D85 0.90289 0.00000 0.00000 -0.00007 -0.00007 0.90281 D86 -0.41198 0.00000 0.00000 0.00033 0.00033 -0.41165 D87 -0.05632 0.00000 0.00000 0.00036 0.00036 -0.05596 D88 -1.17516 0.00000 0.00000 0.00036 0.00036 -1.17480 D89 1.61206 0.00000 0.00000 0.00025 0.00025 1.61230 D90 -2.33960 0.00000 0.00000 0.00007 0.00007 -2.33953 D91 -1.98395 0.00000 0.00000 0.00010 0.00010 -1.98385 D92 -3.10279 0.00000 0.00000 0.00011 0.00011 -3.10268 D93 -0.31557 0.00000 0.00000 -0.00001 -0.00001 -0.31558 D94 1.38788 0.00000 0.00000 0.00034 0.00034 1.38822 D95 1.74354 0.00000 0.00000 0.00038 0.00038 1.74391 D96 0.62469 0.00000 0.00000 0.00038 0.00038 0.62507 D97 -2.87127 0.00000 0.00000 0.00026 0.00026 -2.87101 D98 0.41146 0.00000 0.00000 0.00023 0.00023 0.41168 D99 2.33943 0.00000 0.00000 0.00011 0.00011 2.33954 D100 -1.38817 0.00000 0.00000 -0.00005 -0.00005 -1.38821 D101 0.05572 0.00000 0.00000 0.00028 0.00028 0.05600 D102 1.98370 0.00000 0.00000 0.00017 0.00017 1.98386 D103 -1.74390 0.00000 0.00000 0.00001 0.00001 -1.74389 D104 1.17477 0.00000 0.00000 0.00006 0.00006 1.17483 D105 3.10275 0.00000 0.00000 -0.00006 -0.00006 3.10269 D106 -0.62485 0.00000 0.00000 -0.00022 -0.00022 -0.62507 D107 -1.61244 0.00000 0.00000 0.00017 0.00017 -1.61227 D108 0.31553 0.00000 0.00000 0.00005 0.00005 0.31558 D109 2.87112 0.00000 0.00000 -0.00010 -0.00010 2.87102 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.642220D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3923 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4572 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3924 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7767 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7767 -DE/DX = 0.0 ! ! R15 R(4,12) 2.879 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7769 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,12) 2.6768 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0205 -DE/DX = 0.0 ! ! R22 R(5,15) 2.4572 -DE/DX = 0.0 ! ! R23 R(5,16) 2.3922 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4573 -DE/DX = 0.0 ! ! R25 R(8,12) 2.7769 -DE/DX = 0.0 ! ! R26 R(8,13) 2.3923 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8177 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0108 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.0698 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.5495 -DE/DX = 0.0 ! ! A5 A(2,1,12) 131.0733 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8735 -DE/DX = 0.0 ! ! A7 A(3,1,10) 82.2686 -DE/DX = 0.0 ! ! A8 A(3,1,11) 122.6677 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3231 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5876 -DE/DX = 0.0 ! ! A11 A(10,1,12) 48.8005 -DE/DX = 0.0 ! ! A12 A(11,1,12) 49.2338 -DE/DX = 0.0 ! ! A13 A(1,4,5) 120.4993 -DE/DX = 0.0 ! ! A14 A(1,4,6) 118.1921 -DE/DX = 0.0 ! ! A15 A(1,4,13) 96.2231 -DE/DX = 0.0 ! ! A16 A(1,4,16) 106.9374 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1926 -DE/DX = 0.0 ! ! A18 A(5,4,9) 96.2272 -DE/DX = 0.0 ! ! A19 A(5,4,11) 106.9375 -DE/DX = 0.0 ! ! A20 A(6,4,9) 109.4052 -DE/DX = 0.0 ! ! A21 A(6,4,11) 86.8052 -DE/DX = 0.0 ! ! A22 A(6,4,12) 122.4758 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.4136 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.8151 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.5642 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4474 -DE/DX = 0.0 ! ! A27 A(11,4,12) 44.1421 -DE/DX = 0.0 ! ! A28 A(11,4,13) 59.4494 -DE/DX = 0.0 ! ! A29 A(11,4,16) 54.7999 -DE/DX = 0.0 ! ! A30 A(12,4,16) 44.14 -DE/DX = 0.0 ! ! A31 A(4,5,7) 119.0066 -DE/DX = 0.0 ! ! A32 A(4,5,8) 118.8707 -DE/DX = 0.0 ! ! A33 A(4,5,15) 127.3262 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8211 -DE/DX = 0.0 ! ! A35 A(7,5,12) 131.0764 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0842 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5463 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.2587 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6639 -DE/DX = 0.0 ! ! A40 A(12,5,15) 48.7983 -DE/DX = 0.0 ! ! A41 A(12,5,16) 49.2321 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.5883 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5866 -DE/DX = 0.0 ! ! A44 A(2,9,4) 48.7971 -DE/DX = 0.0 ! ! A45 A(2,9,10) 87.0666 -DE/DX = 0.0 ! ! A46 A(2,9,11) 82.2641 -DE/DX = 0.0 ! ! A47 A(2,9,12) 127.3195 -DE/DX = 0.0 ! ! A48 A(3,9,4) 49.2327 -DE/DX = 0.0 ! ! A49 A(3,9,10) 85.5474 -DE/DX = 0.0 ! ! A50 A(3,9,11) 122.6623 -DE/DX = 0.0 ! ! A51 A(4,9,10) 131.0682 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.817 -DE/DX = 0.0 ! ! A53 A(10,9,12) 119.0188 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.8722 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.5633 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4466 -DE/DX = 0.0 ! ! A57 A(1,12,13) 96.2269 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.4087 -DE/DX = 0.0 ! ! A59 A(3,12,4) 44.1415 -DE/DX = 0.0 ! ! A60 A(3,12,5) 59.4485 -DE/DX = 0.0 ! ! A61 A(3,12,8) 54.7993 -DE/DX = 0.0 ! ! A62 A(3,12,13) 106.9369 -DE/DX = 0.0 ! ! A63 A(3,12,14) 86.809 -DE/DX = 0.0 ! ! A64 A(4,12,8) 44.1395 -DE/DX = 0.0 ! ! A65 A(4,12,14) 122.4794 -DE/DX = 0.0 ! ! A66 A(5,12,9) 96.2239 -DE/DX = 0.0 ! ! A67 A(5,12,14) 109.4167 -DE/DX = 0.0 ! ! A68 A(8,12,9) 106.938 -DE/DX = 0.0 ! ! A69 A(8,12,14) 86.8187 -DE/DX = 0.0 ! ! A70 A(9,12,13) 120.5005 -DE/DX = 0.0 ! ! A71 A(9,12,14) 118.1924 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.1927 -DE/DX = 0.0 ! ! A73 A(4,13,7) 48.795 -DE/DX = 0.0 ! ! A74 A(4,13,8) 49.2316 -DE/DX = 0.0 ! ! A75 A(4,13,15) 131.0703 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5873 -DE/DX = 0.0 ! ! A77 A(7,13,12) 127.3238 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.0797 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2546 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5428 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6592 -DE/DX = 0.0 ! ! A82 A(12,13,15) 119.0147 -DE/DX = 0.0 ! ! A83 A(12,13,16) 118.8692 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8201 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7808 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0898 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -134.0539 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -113.676 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 35.7989 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -164.51 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) 79.5259 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 99.9038 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -67.3358 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 92.3552 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) -23.6089 -DE/DX = 0.0 ! ! D12 D(10,1,4,16) -3.2309 -DE/DX = 0.0 ! ! D13 D(2,1,12,5) 146.108 -DE/DX = 0.0 ! ! D14 D(2,1,12,8) 172.4014 -DE/DX = 0.0 ! ! D15 D(2,1,12,13) 123.52 -DE/DX = 0.0 ! ! D16 D(2,1,12,14) -113.6384 -DE/DX = 0.0 ! ! D17 D(10,1,12,5) 177.5598 -DE/DX = 0.0 ! ! D18 D(10,1,12,8) -156.1468 -DE/DX = 0.0 ! ! D19 D(10,1,12,13) 154.9719 -DE/DX = 0.0 ! ! D20 D(10,1,12,14) -82.1865 -DE/DX = 0.0 ! ! D21 D(11,1,12,5) 118.6436 -DE/DX = 0.0 ! ! D22 D(11,1,12,8) 144.937 -DE/DX = 0.0 ! ! D23 D(11,1,12,13) 96.0557 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) -141.1027 -DE/DX = 0.0 ! ! D25 D(1,3,9,12) 116.2883 -DE/DX = 0.0 ! ! D26 D(1,4,5,7) 177.7782 -DE/DX = 0.0 ! ! D27 D(1,4,5,8) -35.8072 -DE/DX = 0.0 ! ! D28 D(1,4,5,15) 67.3128 -DE/DX = 0.0 ! ! D29 D(6,4,5,7) 18.0873 -DE/DX = 0.0 ! ! D30 D(6,4,5,8) 164.5019 -DE/DX = 0.0 ! ! D31 D(6,4,5,15) -92.3781 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 134.0442 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -79.5412 -DE/DX = 0.0 ! ! D34 D(9,4,5,15) 23.5788 -DE/DX = 0.0 ! ! D35 D(11,4,5,7) 113.6619 -DE/DX = 0.0 ! ! D36 D(11,4,5,8) -99.9235 -DE/DX = 0.0 ! ! D37 D(11,4,5,15) 3.1964 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) 154.9732 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) 96.0562 -DE/DX = 0.0 ! ! D40 D(5,4,9,10) 123.5269 -DE/DX = 0.0 ! ! D41 D(6,4,9,2) -82.1864 -DE/DX = 0.0 ! ! D42 D(6,4,9,3) -141.1034 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -113.6327 -DE/DX = 0.0 ! ! D44 D(13,4,9,2) 177.5614 -DE/DX = 0.0 ! ! D45 D(13,4,9,3) 118.6444 -DE/DX = 0.0 ! ! D46 D(13,4,9,10) 146.1151 -DE/DX = 0.0 ! ! D47 D(16,4,9,2) -156.1449 -DE/DX = 0.0 ! ! D48 D(16,4,9,3) 144.9381 -DE/DX = 0.0 ! ! D49 D(16,4,9,10) 172.4087 -DE/DX = 0.0 ! ! D50 D(9,4,11,1) 51.7163 -DE/DX = 0.0 ! ! D51 D(6,4,12,3) -138.6378 -DE/DX = 0.0 ! ! D52 D(6,4,12,8) 138.6404 -DE/DX = 0.0 ! ! D53 D(6,4,12,14) 180.0116 -DE/DX = 0.0 ! ! D54 D(11,4,12,3) -97.2874 -DE/DX = 0.0 ! ! D55 D(11,4,12,8) -180.0092 -DE/DX = 0.0 ! ! D56 D(11,4,12,14) -138.638 -DE/DX = 0.0 ! ! D57 D(16,4,12,3) -180.0091 -DE/DX = 0.0 ! ! D58 D(16,4,12,8) 97.2691 -DE/DX = 0.0 ! ! D59 D(16,4,12,14) 138.6402 -DE/DX = 0.0 ! ! D60 D(1,4,13,7) -154.9794 -DE/DX = 0.0 ! ! D61 D(1,4,13,8) -96.06 -DE/DX = 0.0 ! ! D62 D(1,4,13,15) -123.5019 -DE/DX = 0.0 ! ! D63 D(6,4,13,7) 82.1797 -DE/DX = 0.0 ! ! D64 D(6,4,13,8) 141.0991 -DE/DX = 0.0 ! ! D65 D(6,4,13,15) 113.6572 -DE/DX = 0.0 ! ! D66 D(9,4,13,7) -177.5844 -DE/DX = 0.0 ! ! D67 D(9,4,13,8) -118.665 -DE/DX = 0.0 ! ! D68 D(9,4,13,15) -146.1069 -DE/DX = 0.0 ! ! D69 D(11,4,13,7) 156.1207 -DE/DX = 0.0 ! ! D70 D(11,4,13,8) -144.9599 -DE/DX = 0.0 ! ! D71 D(11,4,13,15) -172.4018 -DE/DX = 0.0 ! ! D72 D(7,5,12,1) -146.0989 -DE/DX = 0.0 ! ! D73 D(7,5,12,3) -172.3937 -DE/DX = 0.0 ! ! D74 D(7,5,12,9) -123.4941 -DE/DX = 0.0 ! ! D75 D(7,5,12,14) 113.6632 -DE/DX = 0.0 ! ! D76 D(15,5,12,1) -177.5826 -DE/DX = 0.0 ! ! D77 D(15,5,12,3) 156.1225 -DE/DX = 0.0 ! ! D78 D(15,5,12,9) -154.9779 -DE/DX = 0.0 ! ! D79 D(15,5,12,14) 82.1794 -DE/DX = 0.0 ! ! D80 D(16,5,12,1) -118.6636 -DE/DX = 0.0 ! ! D81 D(16,5,12,3) -144.9584 -DE/DX = 0.0 ! ! D82 D(16,5,12,9) -96.0588 -DE/DX = 0.0 ! ! D83 D(16,5,12,14) 141.0985 -DE/DX = 0.0 ! ! D84 D(13,5,16,4) 116.2759 -DE/DX = 0.0 ! ! D85 D(5,8,12,13) 51.7316 -DE/DX = 0.0 ! ! D86 D(2,9,12,5) -23.6045 -DE/DX = 0.0 ! ! D87 D(2,9,12,8) -3.2269 -DE/DX = 0.0 ! ! D88 D(2,9,12,13) -67.3318 -DE/DX = 0.0 ! ! D89 D(2,9,12,14) 92.364 -DE/DX = 0.0 ! ! D90 D(10,9,12,5) -134.0495 -DE/DX = 0.0 ! ! D91 D(10,9,12,8) -113.6719 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) -177.7768 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) -18.081 -DE/DX = 0.0 ! ! D94 D(11,9,12,5) 79.5197 -DE/DX = 0.0 ! ! D95 D(11,9,12,8) 99.8973 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) 35.7923 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -164.5118 -DE/DX = 0.0 ! ! D98 D(1,12,13,7) 23.5747 -DE/DX = 0.0 ! ! D99 D(1,12,13,15) 134.0394 -DE/DX = 0.0 ! ! D100 D(1,12,13,16) -79.5361 -DE/DX = 0.0 ! ! D101 D(3,12,13,7) 3.1927 -DE/DX = 0.0 ! ! D102 D(3,12,13,15) 113.6574 -DE/DX = 0.0 ! ! D103 D(3,12,13,16) -99.9181 -DE/DX = 0.0 ! ! D104 D(9,12,13,7) 67.3096 -DE/DX = 0.0 ! ! D105 D(9,12,13,15) 177.7743 -DE/DX = 0.0 ! ! D106 D(9,12,13,16) -35.8012 -DE/DX = 0.0 ! ! D107 D(14,12,13,7) -92.3862 -DE/DX = 0.0 ! ! D108 D(14,12,13,15) 18.0785 -DE/DX = 0.0 ! ! D109 D(14,12,13,16) 164.503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302893 1.368009 -0.245982 2 1 0 -1.214787 0.834560 -0.449973 3 1 0 -0.386459 2.432143 -0.366998 4 6 0 0.912644 0.754815 -0.522458 5 6 0 2.109150 1.396753 -0.228643 6 1 0 0.926261 -0.313775 -0.646499 7 1 0 3.036295 0.885130 -0.419406 8 1 0 2.169062 2.462570 -0.348770 9 6 0 -0.317453 1.367899 1.774509 10 1 0 -1.244780 1.879202 1.965171 11 1 0 -0.377154 0.302033 1.894411 12 6 0 0.878957 2.010027 2.068309 13 6 0 2.094638 1.397024 1.791835 14 1 0 0.865156 3.078605 2.192416 15 1 0 3.006477 1.930619 1.995699 16 1 0 2.178320 0.332920 1.912921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075979 0.000000 3 H 1.074248 1.801467 0.000000 4 C 1.389235 2.130159 2.127267 0.000000 5 C 2.412277 3.378403 2.705409 1.389258 0.000000 6 H 2.121233 2.437495 3.056373 1.075851 2.121258 7 H 3.378377 4.251493 3.756493 2.130140 1.075987 8 H 2.705401 3.756474 2.555767 2.127248 1.074237 9 C 2.020544 2.457230 2.392369 2.676764 3.146721 10 H 2.457167 2.631558 2.545873 3.479514 4.036635 11 H 2.392301 2.545850 3.106675 2.776661 3.447822 12 C 2.676733 3.479545 2.776721 2.879021 2.676839 13 C 3.146696 4.036628 3.447879 2.676844 2.020530 14 H 3.199416 4.042786 2.921481 3.573904 3.199636 15 H 4.036533 5.000173 4.164838 3.479621 2.457215 16 H 3.447998 4.165104 4.022792 2.776869 2.392242 6 7 8 9 10 6 H 0.000000 7 H 2.437456 0.000000 8 H 3.056352 1.801499 0.000000 9 C 3.199395 4.036577 3.448098 0.000000 10 H 4.042695 5.000200 4.165209 1.075974 0.000000 11 H 2.921358 4.164780 4.022810 1.074250 1.801457 12 C 3.573859 3.479688 2.776948 1.389259 2.130261 13 C 3.199595 2.457304 2.392304 2.412328 3.378499 14 H 4.423958 4.043116 2.921865 2.121255 2.437630 15 H 4.042995 2.631856 2.545736 3.378474 4.251678 16 H 2.921728 2.545743 3.106565 2.705406 3.756506 11 12 13 14 15 11 H 0.000000 12 C 2.127275 0.000000 13 C 2.705417 1.389277 0.000000 14 H 3.056385 1.075849 2.121274 0.000000 15 H 3.756529 2.130240 1.075981 2.437586 0.000000 16 H 2.555727 2.127247 1.074235 3.056354 1.801483 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 -0.976928 -1.206220 0.256866 2 1 0 -1.300579 -2.125926 -0.198240 3 1 0 -0.822637 -1.277864 1.317559 4 6 0 -1.412460 -0.000193 -0.277724 5 6 0 -0.977241 1.206057 0.256678 6 1 0 -1.804171 -0.000331 -1.279730 7 1 0 -1.301148 2.125568 -0.198659 8 1 0 -0.823114 1.277903 1.317371 9 6 0 0.977217 -1.206042 -0.256859 10 1 0 1.300946 -2.125739 0.198197 11 1 0 0.822858 -1.277679 -1.317545 12 6 0 1.412471 0.000113 0.277731 13 6 0 0.976987 1.206287 -0.256676 14 1 0 1.804245 0.000068 1.279711 15 1 0 1.300554 2.125939 0.198604 16 1 0 0.822771 1.278049 -1.317360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907859 4.0335978 2.4716716 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50792 -0.50752 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20675 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34108 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88002 0.88842 0.89366 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98265 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12131 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29575 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45977 1.48864 1.61262 1.62745 1.67680 Alpha virt. eigenvalues -- 1.77714 1.95835 2.00061 2.28235 2.30813 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373137 0.387647 0.397086 0.438466 -0.112870 -0.042377 2 H 0.387647 0.471747 -0.024077 -0.044480 0.003386 -0.002378 3 H 0.397086 -0.024077 0.474400 -0.049736 0.000553 0.002274 4 C 0.438466 -0.044480 -0.049736 5.303754 0.438444 0.407689 5 C -0.112870 0.003386 0.000553 0.438444 5.373110 -0.042373 6 H -0.042377 -0.002378 0.002274 0.407689 -0.042373 0.468729 7 H 0.003386 -0.000062 -0.000042 -0.044485 0.387649 -0.002378 8 H 0.000554 -0.000042 0.001856 -0.049739 0.397086 0.002274 9 C 0.093296 -0.010546 -0.020995 -0.055807 -0.018447 0.000216 10 H -0.010547 -0.000292 -0.000562 0.001083 0.000187 -0.000016 11 H -0.020998 -0.000562 0.000959 -0.006389 0.000461 0.000398 12 C -0.055809 0.001083 -0.006389 -0.052653 -0.055795 0.000010 13 C -0.018448 0.000187 0.000461 -0.055797 0.093328 0.000217 14 H 0.000216 -0.000016 0.000398 0.000010 0.000217 0.000004 15 H 0.000187 0.000000 -0.000011 0.001083 -0.010547 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006386 -0.021001 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000554 0.093296 -0.010547 -0.020998 -0.055809 2 H -0.000062 -0.000042 -0.010546 -0.000292 -0.000562 0.001083 3 H -0.000042 0.001856 -0.020995 -0.000562 0.000959 -0.006389 4 C -0.044485 -0.049739 -0.055807 0.001083 -0.006389 -0.052653 5 C 0.387649 0.397086 -0.018447 0.000187 0.000461 -0.055795 6 H -0.002378 0.002274 0.000216 -0.000016 0.000398 0.000010 7 H 0.471757 -0.024074 0.000187 0.000000 -0.000011 0.001083 8 H -0.024074 0.474397 0.000461 -0.000011 -0.000005 -0.006385 9 C 0.000187 0.000461 5.373098 0.387646 0.397085 0.438474 10 H 0.000000 -0.000011 0.387646 0.471723 -0.024078 -0.044466 11 H -0.000011 -0.000005 0.397085 -0.024078 0.474402 -0.049739 12 C 0.001083 -0.006385 0.438474 -0.044466 -0.049739 5.303738 13 C -0.010545 -0.020999 -0.112852 0.003384 0.000555 0.438454 14 H -0.000016 0.000398 -0.042372 -0.002376 0.002274 0.407681 15 H -0.000292 -0.000563 0.003385 -0.000062 -0.000042 -0.044471 16 H -0.000563 0.000959 0.000555 -0.000042 0.001856 -0.049743 13 14 15 16 1 C -0.018448 0.000216 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000398 -0.000011 -0.000005 4 C -0.055797 0.000010 0.001083 -0.006386 5 C 0.093328 0.000217 -0.010547 -0.021001 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010545 -0.000016 -0.000292 -0.000563 8 H -0.020999 0.000398 -0.000563 0.000959 9 C -0.112852 -0.042372 0.003385 0.000555 10 H 0.003384 -0.002376 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001856 12 C 0.438454 0.407681 -0.044471 -0.049743 13 C 5.373078 -0.042369 0.387648 0.397085 14 H -0.042369 0.468721 -0.002377 0.002274 15 H 0.387648 -0.002377 0.471734 -0.024075 16 H 0.397085 0.002274 -0.024075 0.474400 Mulliken atomic charges: 1 1 C -0.433386 2 H 0.218417 3 H 0.223830 4 C -0.225056 5 C -0.433389 6 H 0.207329 7 H 0.218406 8 H 0.223835 9 C -0.433382 10 H 0.218430 11 H 0.223834 12 C -0.225073 13 C -0.433386 14 H 0.207334 15 H 0.218419 16 H 0.223838 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008861 4 C -0.017727 5 C 0.008852 9 C 0.008882 12 C -0.017739 13 C 0.008871 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6415 ZZ= -36.8765 XY= -0.0010 XZ= 2.0251 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3229 ZZ= 2.0879 XY= -0.0010 XZ= 2.0251 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0023 ZZZ= 0.0001 XYY= 0.0002 XXY= 0.0001 XXZ= 0.0004 XZZ= -0.0004 YZZ= 0.0004 YYZ= 0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6523 YYYY= -308.1977 ZZZZ= -86.5008 XXXY= -0.0070 XXXZ= 13.2346 YYYX= -0.0023 YYYZ= 0.0013 ZZZX= 2.6551 ZZZY= 0.0004 XXYY= -111.4774 XXZZ= -73.4652 YYZZ= -68.8269 XXYZ= 0.0005 YYXZ= 4.0248 ZZXY= -0.0002 N-N= 2.317598121629D+02 E-N=-1.001860509452D+03 KE= 2.312268072104D+02 1|1|UNPC-CHWS-LAP18|FTS|RHF|3-21G|C6H10|JC808|19-Mar-2011|0||# opt=(ca lcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required| |0,1|C,-0.3028932472,1.3680087185,-0.2459823296|H,-1.2147873458,0.8345 600662,-0.4499731111|H,-0.3864587972,2.4321427316,-0.3669980753|C,0.91 26435969,0.7548150088,-0.5224576343|C,2.1091498924,1.3967532445,-0.228 6431983|H,0.9262606259,-0.3137746481,-0.6464988345|H,3.0362953762,0.88 51302177,-0.4194063795|H,2.1690624307,2.462570291,-0.3487704982|C,-0.3 174525043,1.3678993804,1.7745089436|H,-1.2447802411,1.8792024967,1.965 1709435|H,-0.3771537614,0.3020328815,1.8944113387|C,0.8789568725,2.010 026906,2.0683086048|C,2.0946378717,1.3970235638,1.7918348147|H,0.86515 63731,3.0786046462,2.1924157635|H,3.0064773892,1.9306187474,1.99569868 34|H,2.1783199883,0.3329196579,1.9129207087||Version=IA32W-G09RevB.01| State=1-A|HF=-231.6193225|RMSD=3.292e-009|RMSF=9.341e-006|Dipole=-0.00 01033,-0.0000078,-0.000026|Quadrupole=2.4700406,1.9324187,-4.4024593,0 .0068893,0.0500661,-0.0595253|PG=C01 [X(C6H10)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 19 17:49:26 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: F:\Computational Lab\3rdyearlab\Mod3\chairtsopt.chk Charge = 0 Multiplicity = 1 C,0,-0.3028932472,1.3680087185,-0.2459823296 H,0,-1.2147873458,0.8345600662,-0.4499731111 H,0,-0.3864587972,2.4321427316,-0.3669980753 C,0,0.9126435969,0.7548150088,-0.5224576343 C,0,2.1091498924,1.3967532445,-0.2286431983 H,0,0.9262606259,-0.3137746481,-0.6464988345 H,0,3.0362953762,0.8851302177,-0.4194063795 H,0,2.1690624307,2.462570291,-0.3487704982 C,0,-0.3174525043,1.3678993804,1.7745089436 H,0,-1.2447802411,1.8792024967,1.9651709435 H,0,-0.3771537614,0.3020328815,1.8944113387 C,0,0.8789568725,2.010026906,2.0683086048 C,0,2.0946378717,1.3970235638,1.7918348147 H,0,0.8651563731,3.0786046462,2.1924157635 H,0,3.0064773892,1.9306187474,1.9956986834 H,0,2.1783199883,0.3329196579,1.9129207087 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4572 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3923 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6767 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.4572 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3924 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.7767 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.7767 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.879 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6768 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.7769 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.6768 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.0205 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.4572 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.3922 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.4573 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.7769 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.3923 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8177 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0108 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 87.0698 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 85.5495 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 131.0733 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 118.8735 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 82.2686 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 122.6677 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 127.3231 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 43.5876 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 48.8005 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 49.2338 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 120.4993 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 118.1921 calculate D2E/DX2 analytically ! ! A15 A(1,4,13) 96.2231 calculate D2E/DX2 analytically ! ! A16 A(1,4,16) 106.9374 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 118.1926 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 96.2272 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 106.9375 calculate D2E/DX2 analytically ! ! A20 A(6,4,9) 109.4052 calculate D2E/DX2 analytically ! ! A21 A(6,4,11) 86.8052 calculate D2E/DX2 analytically ! ! A22 A(6,4,12) 122.4758 calculate D2E/DX2 analytically ! ! A23 A(6,4,13) 109.4136 calculate D2E/DX2 analytically ! ! A24 A(6,4,16) 86.8151 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 53.5642 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 59.4474 calculate D2E/DX2 analytically ! ! A27 A(11,4,12) 44.1421 calculate D2E/DX2 analytically ! ! A28 A(11,4,13) 59.4494 calculate D2E/DX2 analytically ! ! A29 A(11,4,16) 54.7999 calculate D2E/DX2 analytically ! ! A30 A(12,4,16) 44.14 calculate D2E/DX2 analytically ! ! A31 A(4,5,7) 119.0066 calculate D2E/DX2 analytically ! ! A32 A(4,5,8) 118.8707 calculate D2E/DX2 analytically ! ! A33 A(4,5,15) 127.3262 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 113.8211 calculate D2E/DX2 analytically ! ! A35 A(7,5,12) 131.0764 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 87.0842 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 85.5463 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 82.2587 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 122.6639 calculate D2E/DX2 analytically ! ! A40 A(12,5,15) 48.7983 calculate D2E/DX2 analytically ! ! A41 A(12,5,16) 49.2321 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 43.5883 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 43.5866 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 48.7971 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 87.0666 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 82.2641 calculate D2E/DX2 analytically ! ! A47 A(2,9,12) 127.3195 calculate D2E/DX2 analytically ! ! A48 A(3,9,4) 49.2327 calculate D2E/DX2 analytically ! ! A49 A(3,9,10) 85.5474 calculate D2E/DX2 analytically ! ! A50 A(3,9,11) 122.6623 calculate D2E/DX2 analytically ! ! A51 A(4,9,10) 131.0682 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.817 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 119.0188 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 118.8722 calculate D2E/DX2 analytically ! ! A55 A(1,12,5) 53.5633 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 59.4466 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 96.2269 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 109.4087 calculate D2E/DX2 analytically ! ! A59 A(3,12,4) 44.1415 calculate D2E/DX2 analytically ! ! A60 A(3,12,5) 59.4485 calculate D2E/DX2 analytically ! ! A61 A(3,12,8) 54.7993 calculate D2E/DX2 analytically ! ! A62 A(3,12,13) 106.9369 calculate D2E/DX2 analytically ! ! A63 A(3,12,14) 86.809 calculate D2E/DX2 analytically ! ! A64 A(4,12,8) 44.1395 calculate D2E/DX2 analytically ! ! A65 A(4,12,14) 122.4794 calculate D2E/DX2 analytically ! ! A66 A(5,12,9) 96.2239 calculate D2E/DX2 analytically ! ! A67 A(5,12,14) 109.4167 calculate D2E/DX2 analytically ! ! A68 A(8,12,9) 106.938 calculate D2E/DX2 analytically ! ! A69 A(8,12,14) 86.8187 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 120.5005 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 118.1924 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 118.1927 calculate D2E/DX2 analytically ! ! A73 A(4,13,7) 48.795 calculate D2E/DX2 analytically ! ! A74 A(4,13,8) 49.2316 calculate D2E/DX2 analytically ! ! A75 A(4,13,15) 131.0703 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 43.5873 calculate D2E/DX2 analytically ! ! A77 A(7,13,12) 127.3238 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 87.0797 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 82.2546 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 85.5428 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 122.6592 calculate D2E/DX2 analytically ! ! A82 A(12,13,15) 119.0147 calculate D2E/DX2 analytically ! ! A83 A(12,13,16) 118.8692 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 113.8201 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7808 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0898 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -134.0539 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -113.676 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 35.7989 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -164.51 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) 79.5259 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 99.9038 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) -67.3358 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) 92.3552 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,13) -23.6089 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,16) -3.2309 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,5) 146.108 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,8) 172.4014 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,13) 123.52 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,14) -113.6384 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,5) 177.5598 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,8) -156.1468 calculate D2E/DX2 analytically ! ! D19 D(10,1,12,13) 154.9719 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,14) -82.1865 calculate D2E/DX2 analytically ! ! D21 D(11,1,12,5) 118.6436 calculate D2E/DX2 analytically ! ! D22 D(11,1,12,8) 144.937 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,13) 96.0557 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,14) -141.1027 calculate D2E/DX2 analytically ! ! D25 D(1,3,9,12) 116.2883 calculate D2E/DX2 analytically ! ! D26 D(1,4,5,7) 177.7782 calculate D2E/DX2 analytically ! ! D27 D(1,4,5,8) -35.8072 calculate D2E/DX2 analytically ! ! D28 D(1,4,5,15) 67.3128 calculate D2E/DX2 analytically ! ! D29 D(6,4,5,7) 18.0873 calculate D2E/DX2 analytically ! ! D30 D(6,4,5,8) 164.5019 calculate D2E/DX2 analytically ! ! D31 D(6,4,5,15) -92.3781 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 134.0442 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -79.5412 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,15) 23.5788 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,7) 113.6619 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,8) -99.9235 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,15) 3.1964 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 154.9732 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 96.0562 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,10) 123.5269 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,2) -82.1864 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,3) -141.1034 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) -113.6327 calculate D2E/DX2 analytically ! ! D44 D(13,4,9,2) 177.5614 calculate D2E/DX2 analytically ! ! D45 D(13,4,9,3) 118.6444 calculate D2E/DX2 analytically ! ! D46 D(13,4,9,10) 146.1151 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,2) -156.1449 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,3) 144.9381 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,10) 172.4087 calculate D2E/DX2 analytically ! ! D50 D(9,4,11,1) 51.7163 calculate D2E/DX2 analytically ! ! D51 D(6,4,12,3) -138.6378 calculate D2E/DX2 analytically ! ! D52 D(6,4,12,8) 138.6404 calculate D2E/DX2 analytically ! ! D53 D(6,4,12,14) -179.9884 calculate D2E/DX2 analytically ! ! D54 D(11,4,12,3) -97.2874 calculate D2E/DX2 analytically ! ! D55 D(11,4,12,8) 179.9908 calculate D2E/DX2 analytically ! ! D56 D(11,4,12,14) -138.638 calculate D2E/DX2 analytically ! ! D57 D(16,4,12,3) 179.9909 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,8) 97.2691 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,14) 138.6402 calculate D2E/DX2 analytically ! ! D60 D(1,4,13,7) -154.9794 calculate D2E/DX2 analytically ! ! D61 D(1,4,13,8) -96.06 calculate D2E/DX2 analytically ! ! D62 D(1,4,13,15) -123.5019 calculate D2E/DX2 analytically ! ! D63 D(6,4,13,7) 82.1797 calculate D2E/DX2 analytically ! ! D64 D(6,4,13,8) 141.0991 calculate D2E/DX2 analytically ! ! D65 D(6,4,13,15) 113.6572 calculate D2E/DX2 analytically ! ! D66 D(9,4,13,7) -177.5844 calculate D2E/DX2 analytically ! ! D67 D(9,4,13,8) -118.665 calculate D2E/DX2 analytically ! ! D68 D(9,4,13,15) -146.1069 calculate D2E/DX2 analytically ! ! D69 D(11,4,13,7) 156.1207 calculate D2E/DX2 analytically ! ! D70 D(11,4,13,8) -144.9599 calculate D2E/DX2 analytically ! ! D71 D(11,4,13,15) -172.4018 calculate D2E/DX2 analytically ! ! D72 D(7,5,12,1) -146.0989 calculate D2E/DX2 analytically ! ! D73 D(7,5,12,3) -172.3937 calculate D2E/DX2 analytically ! ! D74 D(7,5,12,9) -123.4941 calculate D2E/DX2 analytically ! ! D75 D(7,5,12,14) 113.6632 calculate D2E/DX2 analytically ! ! D76 D(15,5,12,1) -177.5826 calculate D2E/DX2 analytically ! ! D77 D(15,5,12,3) 156.1225 calculate D2E/DX2 analytically ! ! D78 D(15,5,12,9) -154.9779 calculate D2E/DX2 analytically ! ! D79 D(15,5,12,14) 82.1794 calculate D2E/DX2 analytically ! ! D80 D(16,5,12,1) -118.6636 calculate D2E/DX2 analytically ! ! D81 D(16,5,12,3) -144.9584 calculate D2E/DX2 analytically ! ! D82 D(16,5,12,9) -96.0588 calculate D2E/DX2 analytically ! ! D83 D(16,5,12,14) 141.0985 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,4) 116.2759 calculate D2E/DX2 analytically ! ! D85 D(5,8,12,13) 51.7316 calculate D2E/DX2 analytically ! ! D86 D(2,9,12,5) -23.6045 calculate D2E/DX2 analytically ! ! D87 D(2,9,12,8) -3.2269 calculate D2E/DX2 analytically ! ! D88 D(2,9,12,13) -67.3318 calculate D2E/DX2 analytically ! ! D89 D(2,9,12,14) 92.364 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,5) -134.0495 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,8) -113.6719 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) -177.7768 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) -18.081 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,5) 79.5197 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,8) 99.8973 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) 35.7923 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) -164.5118 calculate D2E/DX2 analytically ! ! D98 D(1,12,13,7) 23.5747 calculate D2E/DX2 analytically ! ! D99 D(1,12,13,15) 134.0394 calculate D2E/DX2 analytically ! ! D100 D(1,12,13,16) -79.5361 calculate D2E/DX2 analytically ! ! D101 D(3,12,13,7) 3.1927 calculate D2E/DX2 analytically ! ! D102 D(3,12,13,15) 113.6574 calculate D2E/DX2 analytically ! ! D103 D(3,12,13,16) -99.9181 calculate D2E/DX2 analytically ! ! D104 D(9,12,13,7) 67.3096 calculate D2E/DX2 analytically ! ! D105 D(9,12,13,15) 177.7743 calculate D2E/DX2 analytically ! ! D106 D(9,12,13,16) -35.8012 calculate D2E/DX2 analytically ! ! D107 D(14,12,13,7) -92.3862 calculate D2E/DX2 analytically ! ! D108 D(14,12,13,15) 18.0785 calculate D2E/DX2 analytically ! ! D109 D(14,12,13,16) 164.503 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302893 1.368009 -0.245982 2 1 0 -1.214787 0.834560 -0.449973 3 1 0 -0.386459 2.432143 -0.366998 4 6 0 0.912644 0.754815 -0.522458 5 6 0 2.109150 1.396753 -0.228643 6 1 0 0.926261 -0.313775 -0.646499 7 1 0 3.036295 0.885130 -0.419406 8 1 0 2.169062 2.462570 -0.348770 9 6 0 -0.317453 1.367899 1.774509 10 1 0 -1.244780 1.879202 1.965171 11 1 0 -0.377154 0.302033 1.894411 12 6 0 0.878957 2.010027 2.068309 13 6 0 2.094638 1.397024 1.791835 14 1 0 0.865156 3.078605 2.192416 15 1 0 3.006477 1.930619 1.995699 16 1 0 2.178320 0.332920 1.912921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075979 0.000000 3 H 1.074248 1.801467 0.000000 4 C 1.389235 2.130159 2.127267 0.000000 5 C 2.412277 3.378403 2.705409 1.389258 0.000000 6 H 2.121233 2.437495 3.056373 1.075851 2.121258 7 H 3.378377 4.251493 3.756493 2.130140 1.075987 8 H 2.705401 3.756474 2.555767 2.127248 1.074237 9 C 2.020544 2.457230 2.392369 2.676764 3.146721 10 H 2.457167 2.631558 2.545873 3.479514 4.036635 11 H 2.392301 2.545850 3.106675 2.776661 3.447822 12 C 2.676733 3.479545 2.776721 2.879021 2.676839 13 C 3.146696 4.036628 3.447879 2.676844 2.020530 14 H 3.199416 4.042786 2.921481 3.573904 3.199636 15 H 4.036533 5.000173 4.164838 3.479621 2.457215 16 H 3.447998 4.165104 4.022792 2.776869 2.392242 6 7 8 9 10 6 H 0.000000 7 H 2.437456 0.000000 8 H 3.056352 1.801499 0.000000 9 C 3.199395 4.036577 3.448098 0.000000 10 H 4.042695 5.000200 4.165209 1.075974 0.000000 11 H 2.921358 4.164780 4.022810 1.074250 1.801457 12 C 3.573859 3.479688 2.776948 1.389259 2.130261 13 C 3.199595 2.457304 2.392304 2.412328 3.378499 14 H 4.423958 4.043116 2.921865 2.121255 2.437630 15 H 4.042995 2.631856 2.545736 3.378474 4.251678 16 H 2.921728 2.545743 3.106565 2.705406 3.756506 11 12 13 14 15 11 H 0.000000 12 C 2.127275 0.000000 13 C 2.705417 1.389277 0.000000 14 H 3.056385 1.075849 2.121274 0.000000 15 H 3.756529 2.130240 1.075981 2.437586 0.000000 16 H 2.555727 2.127247 1.074235 3.056354 1.801483 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 -0.976928 -1.206220 0.256866 2 1 0 -1.300579 -2.125926 -0.198240 3 1 0 -0.822637 -1.277864 1.317559 4 6 0 -1.412460 -0.000193 -0.277724 5 6 0 -0.977241 1.206057 0.256678 6 1 0 -1.804171 -0.000331 -1.279730 7 1 0 -1.301148 2.125568 -0.198659 8 1 0 -0.823114 1.277903 1.317371 9 6 0 0.977217 -1.206042 -0.256859 10 1 0 1.300946 -2.125739 0.198197 11 1 0 0.822858 -1.277679 -1.317545 12 6 0 1.412471 0.000113 0.277731 13 6 0 0.976987 1.206287 -0.256676 14 1 0 1.804245 0.000068 1.279711 15 1 0 1.300554 2.125939 0.198604 16 1 0 0.822771 1.278049 -1.317360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907859 4.0335978 2.4716716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7598121629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: F:\Computational Lab\3rdyearlab\Mod3\chairtsopt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322463 A.U. after 1 cycles Convg = 0.1417D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.14D-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= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.05D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.26D-12 6.88D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.69D-13 1.41D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.85D-14 4.81D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50792 -0.50752 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20675 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34108 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88002 0.88842 0.89366 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98265 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12131 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29575 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45977 1.48864 1.61262 1.62745 1.67680 Alpha virt. eigenvalues -- 1.77714 1.95835 2.00061 2.28235 2.30813 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373137 0.387647 0.397086 0.438466 -0.112870 -0.042377 2 H 0.387647 0.471747 -0.024077 -0.044480 0.003386 -0.002378 3 H 0.397086 -0.024077 0.474400 -0.049736 0.000553 0.002274 4 C 0.438466 -0.044480 -0.049736 5.303754 0.438444 0.407689 5 C -0.112870 0.003386 0.000553 0.438444 5.373110 -0.042373 6 H -0.042377 -0.002378 0.002274 0.407689 -0.042373 0.468729 7 H 0.003386 -0.000062 -0.000042 -0.044485 0.387649 -0.002378 8 H 0.000554 -0.000042 0.001856 -0.049739 0.397086 0.002274 9 C 0.093296 -0.010546 -0.020995 -0.055807 -0.018447 0.000216 10 H -0.010547 -0.000292 -0.000562 0.001083 0.000187 -0.000016 11 H -0.020998 -0.000562 0.000959 -0.006389 0.000461 0.000398 12 C -0.055809 0.001083 -0.006389 -0.052653 -0.055795 0.000010 13 C -0.018448 0.000187 0.000461 -0.055797 0.093328 0.000217 14 H 0.000216 -0.000016 0.000398 0.000010 0.000217 0.000004 15 H 0.000187 0.000000 -0.000011 0.001083 -0.010547 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006386 -0.021001 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000554 0.093296 -0.010547 -0.020998 -0.055809 2 H -0.000062 -0.000042 -0.010546 -0.000292 -0.000562 0.001083 3 H -0.000042 0.001856 -0.020995 -0.000562 0.000959 -0.006389 4 C -0.044485 -0.049739 -0.055807 0.001083 -0.006389 -0.052653 5 C 0.387649 0.397086 -0.018447 0.000187 0.000461 -0.055795 6 H -0.002378 0.002274 0.000216 -0.000016 0.000398 0.000010 7 H 0.471757 -0.024074 0.000187 0.000000 -0.000011 0.001083 8 H -0.024074 0.474397 0.000461 -0.000011 -0.000005 -0.006385 9 C 0.000187 0.000461 5.373098 0.387646 0.397085 0.438474 10 H 0.000000 -0.000011 0.387646 0.471723 -0.024078 -0.044466 11 H -0.000011 -0.000005 0.397085 -0.024078 0.474402 -0.049739 12 C 0.001083 -0.006385 0.438474 -0.044466 -0.049739 5.303738 13 C -0.010545 -0.020999 -0.112852 0.003384 0.000555 0.438454 14 H -0.000016 0.000398 -0.042372 -0.002376 0.002274 0.407681 15 H -0.000292 -0.000563 0.003385 -0.000062 -0.000042 -0.044471 16 H -0.000563 0.000959 0.000555 -0.000042 0.001856 -0.049743 13 14 15 16 1 C -0.018448 0.000216 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000398 -0.000011 -0.000005 4 C -0.055797 0.000010 0.001083 -0.006386 5 C 0.093328 0.000217 -0.010547 -0.021001 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010545 -0.000016 -0.000292 -0.000563 8 H -0.020999 0.000398 -0.000563 0.000959 9 C -0.112852 -0.042372 0.003385 0.000555 10 H 0.003384 -0.002376 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001856 12 C 0.438454 0.407681 -0.044471 -0.049743 13 C 5.373078 -0.042369 0.387648 0.397085 14 H -0.042369 0.468721 -0.002377 0.002274 15 H 0.387648 -0.002377 0.471734 -0.024075 16 H 0.397085 0.002274 -0.024075 0.474400 Mulliken atomic charges: 1 1 C -0.433386 2 H 0.218417 3 H 0.223830 4 C -0.225056 5 C -0.433389 6 H 0.207329 7 H 0.218406 8 H 0.223835 9 C -0.433382 10 H 0.218430 11 H 0.223834 12 C -0.225073 13 C -0.433386 14 H 0.207334 15 H 0.218419 16 H 0.223838 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008861 4 C -0.017727 5 C 0.008852 9 C 0.008882 12 C -0.017739 13 C 0.008871 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084187 2 H 0.018032 3 H -0.009727 4 C -0.212444 5 C 0.084197 6 H 0.027449 7 H 0.018013 8 H -0.009724 9 C 0.084173 10 H 0.018053 11 H -0.009723 12 C -0.212420 13 C 0.084166 14 H 0.027452 15 H 0.018036 16 H -0.009720 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092491 2 H 0.000000 3 H 0.000000 4 C -0.184995 5 C 0.092486 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092503 10 H 0.000000 11 H 0.000000 12 C -0.184968 13 C 0.092482 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6415 ZZ= -36.8765 XY= -0.0010 XZ= 2.0251 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3229 ZZ= 2.0879 XY= -0.0010 XZ= 2.0251 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0023 ZZZ= 0.0001 XYY= 0.0002 XXY= 0.0001 XXZ= 0.0004 XZZ= -0.0004 YZZ= 0.0004 YYZ= 0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6523 YYYY= -308.1977 ZZZZ= -86.5008 XXXY= -0.0070 XXXZ= 13.2346 YYYX= -0.0023 YYYZ= 0.0013 ZZZX= 2.6551 ZZZY= 0.0004 XXYY= -111.4774 XXZZ= -73.4652 YYZZ= -68.8269 XXYZ= 0.0005 YYXZ= 4.0248 ZZXY= -0.0002 N-N= 2.317598121629D+02 E-N=-1.001860509460D+03 KE= 2.312268072210D+02 Exact polarizability: 64.159 -0.001 70.940 5.800 0.001 49.765 Approx polarizability: 63.864 -0.001 69.192 7.398 0.001 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9412 -2.1409 -1.0692 -0.7290 -0.0006 -0.0002 Low frequencies --- 0.0003 209.5430 395.9629 ****** 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 -- -817.9412 209.5430 395.9629 Red. masses -- 9.8867 2.2190 6.7648 Frc consts -- 3.8971 0.0574 0.6249 IR Inten -- 5.8552 1.5755 0.0000 Raman Activ -- 0.0000 0.0000 16.9285 Depolar (P) -- 0.3783 0.2522 0.3836 Depolar (U) -- 0.5489 0.4028 0.5545 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 11 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1780 422.0386 497.0999 Red. masses -- 4.3762 1.9980 1.8038 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0000 6.3543 0.0000 Raman Activ -- 17.2221 0.0000 3.8791 Depolar (P) -- 0.7500 0.7489 0.5426 Depolar (U) -- 0.8571 0.8564 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 3 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0696 574.7893 876.1669 Red. masses -- 1.5775 2.6372 1.6027 Frc consts -- 0.2592 0.5133 0.7249 IR Inten -- 1.2918 0.0000 171.6499 Raman Activ -- 0.0000 36.2043 0.0045 Depolar (P) -- 0.7418 0.7495 0.7214 Depolar (U) -- 0.8518 0.8568 0.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.37 -0.03 -0.12 3 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.34 0.00 -0.18 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.37 0.03 -0.12 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.35 0.03 -0.11 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.01 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.32 0.00 -0.17 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.35 -0.03 -0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6451 905.1620 909.6193 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5703 0.5580 IR Inten -- 0.0783 30.2188 0.0000 Raman Activ -- 9.7476 0.0000 0.7413 Depolar (P) -- 0.7223 0.7282 0.7500 Depolar (U) -- 0.8388 0.8427 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 1 -0.30 -0.02 0.15 -0.42 0.02 0.17 -0.21 -0.11 0.26 3 1 0.13 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 0.03 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 6 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.30 0.02 0.15 0.42 0.02 -0.17 0.21 -0.11 -0.26 8 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 11 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 16 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1418 1087.1580 1097.1184 Red. masses -- 1.2973 1.9464 1.2732 Frc consts -- 0.7939 1.3554 0.9029 IR Inten -- 3.4759 0.0001 38.4176 Raman Activ -- 0.0000 36.3838 0.0001 Depolar (P) -- 0.2394 0.1282 0.1691 Depolar (U) -- 0.3863 0.2273 0.2893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 -0.24 -0.29 0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 7 1 -0.01 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 11 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.24 0.08 0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 0.01 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.3906 1135.3459 1137.2763 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0001 4.2926 2.7748 Raman Activ -- 3.5601 0.0000 0.0000 Depolar (P) -- 0.7500 0.7413 0.7421 Depolar (U) -- 0.8571 0.8514 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 1 -0.26 0.16 -0.10 0.31 -0.26 0.10 0.24 -0.12 0.06 3 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 0.26 0.16 0.10 0.31 0.26 0.10 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 -0.26 -0.16 -0.10 0.31 0.27 0.09 -0.24 -0.12 -0.06 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8870 1221.9808 1247.3056 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9771 12.5874 7.7107 Depolar (P) -- 0.6643 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 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.1114 1367.8324 1391.5698 Red. masses -- 1.3423 1.4595 1.8724 Frc consts -- 1.2697 1.6089 2.1363 IR Inten -- 6.2018 2.9381 0.0000 Raman Activ -- 0.0000 0.0000 23.8865 Depolar (P) -- 0.3970 0.6444 0.2106 Depolar (U) -- 0.5684 0.7837 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8672 1414.4237 1575.2040 Red. masses -- 1.3654 1.9624 1.4006 Frc consts -- 1.6036 2.3131 2.0476 IR Inten -- 0.0000 1.1721 4.9117 Raman Activ -- 26.1178 0.0004 0.0000 Depolar (P) -- 0.7500 0.7302 0.7001 Depolar (U) -- 0.8571 0.8441 0.8236 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9434 1677.7191 1679.4567 Red. masses -- 1.2441 1.4323 1.2231 Frc consts -- 1.8905 2.3753 2.0326 IR Inten -- 0.0000 0.1979 11.5329 Raman Activ -- 18.3239 0.0007 0.0005 Depolar (P) -- 0.7500 0.7492 0.7476 Depolar (U) -- 0.8571 0.8566 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 2 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 3 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.32 -0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.05 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 11 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6972 1732.0138 3299.2660 Red. masses -- 1.2186 2.5168 1.0604 Frc consts -- 2.0280 4.4483 6.8009 IR Inten -- 0.0003 0.0000 19.0411 Raman Activ -- 18.7434 3.3357 0.0161 Depolar (P) -- 0.7470 0.7500 0.6303 Depolar (U) -- 0.8552 0.8571 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 2 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.32 0.16 3 1 0.07 0.33 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 6 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 7 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.33 0.17 8 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.26 9 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 10 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.31 0.16 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 14 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 15 1 0.06 -0.15 0.32 0.03 -0.02 0.22 0.11 0.32 0.17 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.7479 3304.0525 3306.1034 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7928 6.8399 6.8075 IR Inten -- 0.0058 0.0007 42.0976 Raman Activ -- 48.5787 148.6615 0.0017 Depolar (P) -- 0.7500 0.2696 0.2089 Depolar (U) -- 0.8571 0.4247 0.3456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 3 1 0.05 -0.01 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 6 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 7 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.05 0.02 0.33 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.11 0.32 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 11 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.34 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 0.31 0.16 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8862 3319.4712 3372.5440 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0348 7.4695 IR Inten -- 26.5648 0.0004 6.2745 Raman Activ -- 0.0041 320.2933 0.0025 Depolar (P) -- 0.1339 0.1413 0.4650 Depolar (U) -- 0.2362 0.2475 0.6348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 0.06 -0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 10 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 11 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.1743 3378.5234 3383.0414 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4891 7.4997 IR Inten -- 0.0003 0.0014 43.2658 Raman Activ -- 124.9794 93.2754 0.0038 Depolar (P) -- 0.6427 0.7500 0.7062 Depolar (U) -- 0.7825 0.8571 0.8278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.09 0.28 0.14 0.10 0.28 0.14 -0.09 -0.27 -0.13 3 1 0.06 -0.03 0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 -0.29 0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 -0.05 -0.03 -0.37 -0.06 -0.03 -0.36 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.10 0.29 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 11 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.09 -0.28 -0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.12250 447.42716 730.17030 X 0.99990 -0.00007 0.01381 Y 0.00007 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59079 4.03360 2.47167 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.3 (Joules/Mol) 95.77206 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.70 603.10 607.22 715.22 (Kelvin) 759.77 826.99 1260.61 1261.30 1302.32 1308.74 1466.32 1564.18 1578.51 1593.29 1633.51 1636.28 1676.01 1758.16 1794.59 1823.09 1968.00 2002.16 2031.36 2035.04 2266.36 2310.59 2413.86 2416.36 2418.15 2491.98 4746.90 4747.60 4753.79 4756.74 4772.25 4775.97 4852.33 4860.43 4860.94 4867.44 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 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 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 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 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813724D-57 -57.089523 -131.453484 Total V=0 0.129359D+14 13.111798 30.191030 Vib (Bot) 0.217018D-69 -69.663504 -160.406145 Vib (Bot) 1 0.948028D+00 -0.023179 -0.053371 Vib (Bot) 2 0.451460D+00 -0.345380 -0.795268 Vib (Bot) 3 0.419153D+00 -0.377628 -0.869520 Vib (Bot) 4 0.415402D+00 -0.381532 -0.878510 Vib (Bot) 5 0.331474D+00 -0.479551 -1.104206 Vib (Bot) 6 0.303400D+00 -0.517984 -1.192703 Vib (Bot) 7 0.266492D+00 -0.574316 -1.322412 Vib (V=0) 0.344998D+01 0.537817 1.238369 Vib (V=0) 1 0.157180D+01 0.196397 0.452222 Vib (V=0) 2 0.117366D+01 0.069542 0.160126 Vib (V=0) 3 0.115245D+01 0.061622 0.141889 Vib (V=0) 4 0.115004D+01 0.060715 0.139801 Vib (V=0) 5 0.109990D+01 0.041352 0.095215 Vib (V=0) 6 0.108485D+01 0.035370 0.081443 Vib (V=0) 7 0.106658D+01 0.027995 0.064461 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108184 11.762027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015051 0.000014111 -0.000002607 2 1 -0.000006779 -0.000009066 0.000003586 3 1 0.000000216 -0.000005926 0.000002045 4 6 0.000005017 -0.000008567 -0.000002134 5 6 0.000001637 0.000006748 0.000003760 6 1 0.000000313 0.000001277 -0.000004952 7 1 0.000006088 0.000000882 0.000008784 8 1 0.000006187 0.000001823 -0.000000823 9 6 0.000016034 -0.000023411 -0.000017789 10 1 -0.000000014 0.000018305 0.000006877 11 1 -0.000000795 0.000007133 0.000003605 12 6 0.000001937 0.000007017 0.000012646 13 6 -0.000020833 -0.000016524 -0.000023301 14 1 -0.000000207 0.000000496 0.000001042 15 1 -0.000001079 0.000008979 0.000003309 16 1 0.000007330 -0.000003278 0.000005952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023411 RMS 0.000009340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011194 RMS 0.000002268 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 --- -0.02906 0.00162 0.00600 0.00601 0.00631 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01623 0.01636 0.01644 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02329 0.02521 Eigenvalues --- 0.02942 0.03316 0.03756 0.04684 0.06442 Eigenvalues --- 0.06520 0.06735 0.08434 0.20351 0.23353 Eigenvalues --- 0.24011 0.25625 0.26215 0.26928 0.27653 Eigenvalues --- 0.28062 0.29713 0.31588 0.32482 0.32814 Eigenvalues --- 0.38942 0.39028 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R5 R22 1 0.30834 -0.30832 0.20182 -0.20177 0.20126 R8 R6 R26 R9 R23 1 -0.20124 -0.12491 0.12490 -0.12238 0.12235 Angle between quadratic step and forces= 68.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009502 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 0.00003 0.00003 2.03333 R2 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R3 2.62527 0.00001 0.00000 0.00006 0.00006 2.62534 R4 3.81827 0.00000 0.00000 -0.00021 -0.00021 3.81806 R5 4.64337 0.00000 0.00000 -0.00006 -0.00006 4.64331 R6 4.52079 0.00000 0.00000 -0.00009 -0.00009 4.52070 R7 5.05829 0.00000 0.00000 0.00005 0.00005 5.05834 R8 4.64349 0.00000 0.00000 -0.00018 -0.00018 4.64331 R9 4.52092 0.00000 0.00000 -0.00022 -0.00022 4.52070 R10 5.24724 0.00000 0.00000 0.00029 0.00029 5.24753 R11 2.62532 0.00001 0.00000 0.00002 0.00002 2.62534 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 5.05835 0.00000 0.00000 -0.00001 -0.00001 5.05834 R14 5.24713 0.00000 0.00000 0.00040 0.00040 5.24753 R15 5.44056 0.00000 0.00000 -0.00002 -0.00002 5.44054 R16 5.05850 0.00000 0.00000 -0.00016 -0.00016 5.05834 R17 5.24752 0.00000 0.00000 0.00001 0.00001 5.24753 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R20 5.05849 0.00000 0.00000 -0.00015 -0.00015 5.05834 R21 3.81825 0.00000 0.00000 -0.00019 -0.00019 3.81806 R22 4.64346 0.00000 0.00000 -0.00015 -0.00015 4.64331 R23 4.52068 0.00000 0.00000 0.00002 0.00002 4.52070 R24 4.64363 0.00000 0.00000 -0.00032 -0.00032 4.64331 R25 5.24767 0.00000 0.00000 -0.00014 -0.00014 5.24753 R26 4.52080 0.00000 0.00000 -0.00010 -0.00010 4.52070 R27 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R28 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R29 2.62532 -0.00001 0.00000 0.00002 0.00002 2.62534 R30 2.62535 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R31 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R33 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A2 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A3 1.51966 0.00000 0.00000 0.00015 0.00015 1.51981 A4 1.49312 0.00000 0.00000 -0.00015 -0.00015 1.49297 A5 2.28766 0.00000 0.00000 -0.00003 -0.00003 2.28763 A6 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A7 1.43586 0.00000 0.00000 -0.00017 -0.00017 1.43568 A8 2.14095 0.00000 0.00000 -0.00004 -0.00004 2.14092 A9 2.22221 0.00000 0.00000 0.00007 0.00007 2.22228 A10 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A11 0.85173 0.00000 0.00000 -0.00004 -0.00004 0.85169 A12 0.85929 0.00000 0.00000 0.00001 0.00001 0.85930 A13 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A14 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A15 1.67941 0.00000 0.00000 0.00002 0.00002 1.67943 A16 1.86641 0.00000 0.00000 -0.00001 -0.00001 1.86640 A17 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A18 1.67948 0.00000 0.00000 -0.00005 -0.00005 1.67943 A19 1.86641 0.00000 0.00000 -0.00001 -0.00001 1.86640 A20 1.90948 0.00000 0.00000 0.00014 0.00014 1.90962 A21 1.51504 0.00000 0.00000 0.00016 0.00016 1.51520 A22 2.13761 0.00000 0.00000 0.00006 0.00006 2.13767 A23 1.90963 0.00000 0.00000 0.00000 0.00000 1.90962 A24 1.51521 0.00000 0.00000 -0.00001 -0.00001 1.51520 A25 0.93487 0.00000 0.00000 0.00002 0.00002 0.93489 A26 1.03755 0.00000 0.00000 0.00006 0.00006 1.03761 A27 0.77043 0.00000 0.00000 -0.00002 -0.00002 0.77041 A28 1.03759 0.00000 0.00000 0.00002 0.00002 1.03761 A29 0.95644 0.00000 0.00000 0.00007 0.00007 0.95651 A30 0.77039 0.00000 0.00000 0.00002 0.00002 0.77041 A31 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A32 2.07469 0.00000 0.00000 0.00006 0.00006 2.07474 A33 2.22226 0.00000 0.00000 0.00002 0.00002 2.22228 A34 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A35 2.28771 0.00000 0.00000 -0.00008 -0.00008 2.28763 A36 1.51991 0.00000 0.00000 -0.00010 -0.00010 1.51981 A37 1.49306 0.00000 0.00000 -0.00009 -0.00009 1.49297 A38 1.43569 0.00000 0.00000 0.00000 0.00000 1.43568 A39 2.14089 0.00000 0.00000 0.00003 0.00003 2.14092 A40 0.85169 0.00000 0.00000 0.00000 0.00000 0.85169 A41 0.85926 0.00000 0.00000 0.00004 0.00004 0.85930 A42 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A43 0.76073 0.00000 0.00000 0.00004 0.00004 0.76077 A44 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A45 1.51960 0.00000 0.00000 0.00021 0.00021 1.51981 A46 1.43578 0.00000 0.00000 -0.00009 -0.00009 1.43568 A47 2.22214 0.00000 0.00000 0.00013 0.00013 2.22228 A48 0.85927 0.00000 0.00000 0.00003 0.00003 0.85930 A49 1.49308 0.00000 0.00000 -0.00011 -0.00011 1.49297 A50 2.14086 0.00000 0.00000 0.00006 0.00006 2.14092 A51 2.28757 0.00000 0.00000 0.00006 0.00006 2.28763 A52 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A53 2.07727 0.00000 0.00000 -0.00019 -0.00019 2.07707 A54 2.07471 0.00000 0.00000 0.00003 0.00003 2.07474 A55 0.93486 0.00000 0.00000 0.00003 0.00003 0.93489 A56 1.03754 0.00000 0.00000 0.00007 0.00007 1.03761 A57 1.67948 0.00000 0.00000 -0.00004 -0.00004 1.67943 A58 1.90954 0.00000 0.00000 0.00008 0.00008 1.90962 A59 0.77041 0.00000 0.00000 -0.00001 -0.00001 0.77041 A60 1.03757 0.00000 0.00000 0.00004 0.00004 1.03761 A61 0.95643 0.00000 0.00000 0.00008 0.00008 0.95651 A62 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A63 1.51510 0.00000 0.00000 0.00010 0.00010 1.51520 A64 0.77038 0.00000 0.00000 0.00003 0.00003 0.77041 A65 2.13767 0.00000 0.00000 0.00000 0.00000 2.13767 A66 1.67942 0.00000 0.00000 0.00001 0.00001 1.67943 A67 1.90968 0.00000 0.00000 -0.00006 -0.00006 1.90962 A68 1.86642 0.00000 0.00000 -0.00002 -0.00002 1.86640 A69 1.51527 0.00000 0.00000 -0.00007 -0.00007 1.51520 A70 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 A71 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A72 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A73 0.85163 0.00000 0.00000 0.00005 0.00005 0.85169 A74 0.85925 0.00000 0.00000 0.00005 0.00005 0.85930 A75 2.28761 0.00000 0.00000 0.00002 0.00002 2.28763 A76 0.76074 0.00000 0.00000 0.00003 0.00003 0.76077 A77 2.22222 0.00000 0.00000 0.00006 0.00006 2.22228 A78 1.51983 0.00000 0.00000 -0.00002 -0.00002 1.51981 A79 1.43561 0.00000 0.00000 0.00007 0.00007 1.43568 A80 1.49300 0.00000 0.00000 -0.00003 -0.00003 1.49297 A81 2.14081 0.00000 0.00000 0.00011 0.00011 2.14092 A82 2.07720 0.00000 0.00000 -0.00012 -0.00012 2.07707 A83 2.07466 0.00000 0.00000 0.00009 0.00009 2.07474 A84 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 -3.10286 0.00000 0.00000 0.00018 0.00018 -3.10268 D2 -0.31573 0.00000 0.00000 0.00016 0.00016 -0.31556 D3 -2.33968 0.00000 0.00000 0.00016 0.00016 -2.33952 D4 -1.98402 0.00000 0.00000 0.00018 0.00018 -1.98384 D5 0.62481 0.00000 0.00000 0.00022 0.00022 0.62503 D6 -2.87124 0.00000 0.00000 0.00021 0.00021 -2.87103 D7 1.38799 0.00000 0.00000 0.00020 0.00020 1.38819 D8 1.74365 0.00000 0.00000 0.00023 0.00023 1.74388 D9 -1.17523 0.00000 0.00000 0.00042 0.00042 -1.17482 D10 1.61190 0.00000 0.00000 0.00040 0.00040 1.61230 D11 -0.41205 0.00000 0.00000 0.00040 0.00040 -0.41166 D12 -0.05639 0.00000 0.00000 0.00042 0.00042 -0.05597 D13 2.55007 0.00000 0.00000 -0.00017 -0.00017 2.54989 D14 3.00897 0.00000 0.00000 -0.00018 -0.00018 3.00879 D15 2.15583 0.00000 0.00000 -0.00028 -0.00028 2.15555 D16 -1.98336 0.00000 0.00000 -0.00029 -0.00029 -1.98366 D17 3.09900 0.00000 0.00000 0.00030 0.00030 3.09930 D18 -2.72528 0.00000 0.00000 0.00029 0.00029 -2.72499 D19 2.70477 0.00000 0.00000 0.00019 0.00019 2.70496 D20 -1.43443 0.00000 0.00000 0.00018 0.00018 -1.43425 D21 2.07072 0.00000 0.00000 0.00025 0.00025 2.07097 D22 2.52963 0.00000 0.00000 0.00024 0.00024 2.52987 D23 1.67649 0.00000 0.00000 0.00014 0.00014 1.67663 D24 -2.46271 0.00000 0.00000 0.00013 0.00013 -2.46258 D25 2.02961 0.00000 0.00000 -0.00021 -0.00021 2.02941 D26 3.10282 0.00000 0.00000 -0.00013 -0.00013 3.10268 D27 -0.62495 0.00000 0.00000 -0.00008 -0.00008 -0.62503 D28 1.17483 0.00000 0.00000 -0.00001 -0.00001 1.17482 D29 0.31568 0.00000 0.00000 -0.00012 -0.00012 0.31556 D30 2.87110 0.00000 0.00000 -0.00007 -0.00007 2.87103 D31 -1.61230 0.00000 0.00000 0.00000 0.00000 -1.61230 D32 2.33951 0.00000 0.00000 0.00001 0.00001 2.33952 D33 -1.38826 0.00000 0.00000 0.00006 0.00006 -1.38819 D34 0.41153 0.00000 0.00000 0.00013 0.00013 0.41166 D35 1.98377 0.00000 0.00000 0.00007 0.00007 1.98384 D36 -1.74399 0.00000 0.00000 0.00012 0.00012 -1.74388 D37 0.05579 0.00000 0.00000 0.00018 0.00018 0.05597 D38 2.70479 0.00000 0.00000 0.00017 0.00017 2.70496 D39 1.67650 0.00000 0.00000 0.00013 0.00013 1.67663 D40 2.15595 0.00000 0.00000 -0.00040 -0.00040 2.15555 D41 -1.43442 0.00000 0.00000 0.00017 0.00017 -1.43425 D42 -2.46272 0.00000 0.00000 0.00014 0.00014 -2.46258 D43 -1.98326 0.00000 0.00000 -0.00039 -0.00039 -1.98366 D44 3.09903 0.00000 0.00000 0.00027 0.00027 3.09930 D45 2.07074 0.00000 0.00000 0.00024 0.00024 2.07097 D46 2.55019 0.00000 0.00000 -0.00029 -0.00029 2.54989 D47 -2.72524 0.00000 0.00000 0.00026 0.00026 -2.72499 D48 2.52965 0.00000 0.00000 0.00022 0.00022 2.52987 D49 3.00910 0.00000 0.00000 -0.00031 -0.00031 3.00879 D50 0.90262 0.00000 0.00000 0.00019 0.00019 0.90281 D51 -2.41969 0.00000 0.00000 0.00004 0.00004 -2.41965 D52 2.41973 0.00000 0.00000 -0.00008 -0.00008 2.41965 D53 -3.14139 0.00000 0.00000 -0.00020 -0.00020 -3.14159 D54 -1.69799 0.00000 0.00000 0.00028 0.00028 -1.69770 D55 3.14143 0.00000 0.00000 0.00016 0.00016 3.14159 D56 -2.41969 0.00000 0.00000 0.00004 0.00004 -2.41965 D57 3.14143 0.00000 0.00000 0.00016 0.00016 3.14159 D58 1.69767 0.00000 0.00000 0.00004 0.00004 1.69770 D59 2.41973 0.00000 0.00000 -0.00008 -0.00008 2.41965 D60 -2.70490 0.00000 0.00000 -0.00006 -0.00006 -2.70496 D61 -1.67656 0.00000 0.00000 -0.00007 -0.00007 -1.67663 D62 -2.15551 0.00000 0.00000 -0.00004 -0.00004 -2.15555 D63 1.43431 0.00000 0.00000 -0.00006 -0.00006 1.43425 D64 2.46264 0.00000 0.00000 -0.00006 -0.00006 2.46258 D65 1.98369 0.00000 0.00000 -0.00003 -0.00003 1.98366 D66 -3.09943 0.00000 0.00000 0.00013 0.00013 -3.09930 D67 -2.07109 0.00000 0.00000 0.00012 0.00012 -2.07097 D68 -2.55005 0.00000 0.00000 0.00015 0.00015 -2.54989 D69 2.72482 0.00000 0.00000 0.00017 0.00017 2.72499 D70 -2.53003 0.00000 0.00000 0.00016 0.00016 -2.52987 D71 -3.00898 0.00000 0.00000 0.00019 0.00019 -3.00879 D72 -2.54991 0.00000 0.00000 0.00001 0.00001 -2.54989 D73 -3.00884 0.00000 0.00000 0.00005 0.00005 -3.00879 D74 -2.15538 0.00000 0.00000 -0.00017 -0.00017 -2.15555 D75 1.98380 0.00000 0.00000 -0.00014 -0.00014 1.98366 D76 -3.09940 0.00000 0.00000 0.00010 0.00010 -3.09930 D77 2.72485 0.00000 0.00000 0.00013 0.00013 2.72499 D78 -2.70487 0.00000 0.00000 -0.00009 -0.00009 -2.70496 D79 1.43430 0.00000 0.00000 -0.00005 -0.00005 1.43425 D80 -2.07107 0.00000 0.00000 0.00010 0.00010 -2.07097 D81 -2.53000 0.00000 0.00000 0.00014 0.00014 -2.52987 D82 -1.67654 0.00000 0.00000 -0.00009 -0.00009 -1.67663 D83 2.46263 0.00000 0.00000 -0.00005 -0.00005 2.46258 D84 2.02940 0.00000 0.00000 0.00001 0.00001 2.02941 D85 0.90289 0.00000 0.00000 -0.00007 -0.00007 0.90281 D86 -0.41198 0.00000 0.00000 0.00032 0.00032 -0.41166 D87 -0.05632 0.00000 0.00000 0.00035 0.00035 -0.05597 D88 -1.17516 0.00000 0.00000 0.00035 0.00035 -1.17482 D89 1.61206 0.00000 0.00000 0.00025 0.00025 1.61230 D90 -2.33960 0.00000 0.00000 0.00008 0.00008 -2.33952 D91 -1.98395 0.00000 0.00000 0.00011 0.00011 -1.98384 D92 -3.10279 0.00000 0.00000 0.00011 0.00011 -3.10268 D93 -0.31557 0.00000 0.00000 0.00001 0.00001 -0.31556 D94 1.38788 0.00000 0.00000 0.00031 0.00031 1.38819 D95 1.74354 0.00000 0.00000 0.00034 0.00034 1.74388 D96 0.62469 0.00000 0.00000 0.00034 0.00034 0.62503 D97 -2.87127 0.00000 0.00000 0.00024 0.00024 -2.87103 D98 0.41146 0.00000 0.00000 0.00020 0.00020 0.41166 D99 2.33943 0.00000 0.00000 0.00009 0.00009 2.33952 D100 -1.38817 0.00000 0.00000 -0.00002 -0.00002 -1.38819 D101 0.05572 0.00000 0.00000 0.00025 0.00025 0.05597 D102 1.98370 0.00000 0.00000 0.00014 0.00014 1.98384 D103 -1.74390 0.00000 0.00000 0.00002 0.00002 -1.74388 D104 1.17477 0.00000 0.00000 0.00004 0.00004 1.17482 D105 3.10275 0.00000 0.00000 -0.00006 -0.00006 3.10268 D106 -0.62485 0.00000 0.00000 -0.00018 -0.00018 -0.62503 D107 -1.61244 0.00000 0.00000 0.00014 0.00014 -1.61230 D108 0.31553 0.00000 0.00000 0.00003 0.00003 0.31556 D109 2.87112 0.00000 0.00000 -0.00008 -0.00008 2.87103 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-1.440928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3923 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4572 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3924 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7767 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7767 -DE/DX = 0.0 ! ! R15 R(4,12) 2.879 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7769 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,12) 2.6768 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0205 -DE/DX = 0.0 ! ! R22 R(5,15) 2.4572 -DE/DX = 0.0 ! ! R23 R(5,16) 2.3922 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4573 -DE/DX = 0.0 ! ! R25 R(8,12) 2.7769 -DE/DX = 0.0 ! ! R26 R(8,13) 2.3923 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8177 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0108 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.0698 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.5495 -DE/DX = 0.0 ! ! A5 A(2,1,12) 131.0733 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8735 -DE/DX = 0.0 ! ! A7 A(3,1,10) 82.2686 -DE/DX = 0.0 ! ! A8 A(3,1,11) 122.6677 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3231 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5876 -DE/DX = 0.0 ! ! A11 A(10,1,12) 48.8005 -DE/DX = 0.0 ! ! A12 A(11,1,12) 49.2338 -DE/DX = 0.0 ! ! A13 A(1,4,5) 120.4993 -DE/DX = 0.0 ! ! A14 A(1,4,6) 118.1921 -DE/DX = 0.0 ! ! A15 A(1,4,13) 96.2231 -DE/DX = 0.0 ! ! A16 A(1,4,16) 106.9374 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1926 -DE/DX = 0.0 ! ! A18 A(5,4,9) 96.2272 -DE/DX = 0.0 ! ! A19 A(5,4,11) 106.9375 -DE/DX = 0.0 ! ! A20 A(6,4,9) 109.4052 -DE/DX = 0.0 ! ! A21 A(6,4,11) 86.8052 -DE/DX = 0.0 ! ! A22 A(6,4,12) 122.4758 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.4136 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.8151 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.5642 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4474 -DE/DX = 0.0 ! ! A27 A(11,4,12) 44.1421 -DE/DX = 0.0 ! ! A28 A(11,4,13) 59.4494 -DE/DX = 0.0 ! ! A29 A(11,4,16) 54.7999 -DE/DX = 0.0 ! ! A30 A(12,4,16) 44.14 -DE/DX = 0.0 ! ! A31 A(4,5,7) 119.0066 -DE/DX = 0.0 ! ! A32 A(4,5,8) 118.8707 -DE/DX = 0.0 ! ! A33 A(4,5,15) 127.3262 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8211 -DE/DX = 0.0 ! ! A35 A(7,5,12) 131.0764 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0842 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5463 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.2587 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6639 -DE/DX = 0.0 ! ! A40 A(12,5,15) 48.7983 -DE/DX = 0.0 ! ! A41 A(12,5,16) 49.2321 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.5883 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5866 -DE/DX = 0.0 ! ! A44 A(2,9,4) 48.7971 -DE/DX = 0.0 ! ! A45 A(2,9,10) 87.0666 -DE/DX = 0.0 ! ! A46 A(2,9,11) 82.2641 -DE/DX = 0.0 ! ! A47 A(2,9,12) 127.3195 -DE/DX = 0.0 ! ! A48 A(3,9,4) 49.2327 -DE/DX = 0.0 ! ! A49 A(3,9,10) 85.5474 -DE/DX = 0.0 ! ! A50 A(3,9,11) 122.6623 -DE/DX = 0.0 ! ! A51 A(4,9,10) 131.0682 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.817 -DE/DX = 0.0 ! ! A53 A(10,9,12) 119.0188 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.8722 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.5633 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4466 -DE/DX = 0.0 ! ! A57 A(1,12,13) 96.2269 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.4087 -DE/DX = 0.0 ! ! A59 A(3,12,4) 44.1415 -DE/DX = 0.0 ! ! A60 A(3,12,5) 59.4485 -DE/DX = 0.0 ! ! A61 A(3,12,8) 54.7993 -DE/DX = 0.0 ! ! A62 A(3,12,13) 106.9369 -DE/DX = 0.0 ! ! A63 A(3,12,14) 86.809 -DE/DX = 0.0 ! ! A64 A(4,12,8) 44.1395 -DE/DX = 0.0 ! ! A65 A(4,12,14) 122.4794 -DE/DX = 0.0 ! ! A66 A(5,12,9) 96.2239 -DE/DX = 0.0 ! ! A67 A(5,12,14) 109.4167 -DE/DX = 0.0 ! ! A68 A(8,12,9) 106.938 -DE/DX = 0.0 ! ! A69 A(8,12,14) 86.8187 -DE/DX = 0.0 ! ! A70 A(9,12,13) 120.5005 -DE/DX = 0.0 ! ! A71 A(9,12,14) 118.1924 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.1927 -DE/DX = 0.0 ! ! A73 A(4,13,7) 48.795 -DE/DX = 0.0 ! ! A74 A(4,13,8) 49.2316 -DE/DX = 0.0 ! ! A75 A(4,13,15) 131.0703 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5873 -DE/DX = 0.0 ! ! A77 A(7,13,12) 127.3238 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.0797 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2546 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5428 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6592 -DE/DX = 0.0 ! ! A82 A(12,13,15) 119.0147 -DE/DX = 0.0 ! ! A83 A(12,13,16) 118.8692 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8201 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7808 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0898 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -134.0539 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -113.676 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 35.7989 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -164.51 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) 79.5259 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 99.9038 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -67.3358 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 92.3552 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) -23.6089 -DE/DX = 0.0 ! ! D12 D(10,1,4,16) -3.2309 -DE/DX = 0.0 ! ! D13 D(2,1,12,5) 146.108 -DE/DX = 0.0 ! ! D14 D(2,1,12,8) 172.4014 -DE/DX = 0.0 ! ! D15 D(2,1,12,13) 123.52 -DE/DX = 0.0 ! ! D16 D(2,1,12,14) -113.6384 -DE/DX = 0.0 ! ! D17 D(10,1,12,5) 177.5598 -DE/DX = 0.0 ! ! D18 D(10,1,12,8) -156.1468 -DE/DX = 0.0 ! ! D19 D(10,1,12,13) 154.9719 -DE/DX = 0.0 ! ! D20 D(10,1,12,14) -82.1865 -DE/DX = 0.0 ! ! D21 D(11,1,12,5) 118.6436 -DE/DX = 0.0 ! ! D22 D(11,1,12,8) 144.937 -DE/DX = 0.0 ! ! D23 D(11,1,12,13) 96.0557 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) -141.1027 -DE/DX = 0.0 ! ! D25 D(1,3,9,12) 116.2883 -DE/DX = 0.0 ! ! D26 D(1,4,5,7) 177.7782 -DE/DX = 0.0 ! ! D27 D(1,4,5,8) -35.8072 -DE/DX = 0.0 ! ! D28 D(1,4,5,15) 67.3128 -DE/DX = 0.0 ! ! D29 D(6,4,5,7) 18.0873 -DE/DX = 0.0 ! ! D30 D(6,4,5,8) 164.5019 -DE/DX = 0.0 ! ! D31 D(6,4,5,15) -92.3781 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 134.0442 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -79.5412 -DE/DX = 0.0 ! ! D34 D(9,4,5,15) 23.5788 -DE/DX = 0.0 ! ! D35 D(11,4,5,7) 113.6619 -DE/DX = 0.0 ! ! D36 D(11,4,5,8) -99.9235 -DE/DX = 0.0 ! ! D37 D(11,4,5,15) 3.1964 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) 154.9732 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) 96.0562 -DE/DX = 0.0 ! ! D40 D(5,4,9,10) 123.5269 -DE/DX = 0.0 ! ! D41 D(6,4,9,2) -82.1864 -DE/DX = 0.0 ! ! D42 D(6,4,9,3) -141.1034 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -113.6327 -DE/DX = 0.0 ! ! D44 D(13,4,9,2) 177.5614 -DE/DX = 0.0 ! ! D45 D(13,4,9,3) 118.6444 -DE/DX = 0.0 ! ! D46 D(13,4,9,10) 146.1151 -DE/DX = 0.0 ! ! D47 D(16,4,9,2) -156.1449 -DE/DX = 0.0 ! ! D48 D(16,4,9,3) 144.9381 -DE/DX = 0.0 ! ! D49 D(16,4,9,10) 172.4087 -DE/DX = 0.0 ! ! D50 D(9,4,11,1) 51.7163 -DE/DX = 0.0 ! ! D51 D(6,4,12,3) -138.6378 -DE/DX = 0.0 ! ! D52 D(6,4,12,8) 138.6404 -DE/DX = 0.0 ! ! D53 D(6,4,12,14) -179.9884 -DE/DX = 0.0 ! ! D54 D(11,4,12,3) -97.2874 -DE/DX = 0.0 ! ! D55 D(11,4,12,8) 179.9908 -DE/DX = 0.0 ! ! D56 D(11,4,12,14) -138.638 -DE/DX = 0.0 ! ! D57 D(16,4,12,3) 179.9909 -DE/DX = 0.0 ! ! D58 D(16,4,12,8) 97.2691 -DE/DX = 0.0 ! ! D59 D(16,4,12,14) 138.6402 -DE/DX = 0.0 ! ! D60 D(1,4,13,7) -154.9794 -DE/DX = 0.0 ! ! D61 D(1,4,13,8) -96.06 -DE/DX = 0.0 ! ! D62 D(1,4,13,15) -123.5019 -DE/DX = 0.0 ! ! D63 D(6,4,13,7) 82.1797 -DE/DX = 0.0 ! ! D64 D(6,4,13,8) 141.0991 -DE/DX = 0.0 ! ! D65 D(6,4,13,15) 113.6572 -DE/DX = 0.0 ! ! D66 D(9,4,13,7) -177.5844 -DE/DX = 0.0 ! ! D67 D(9,4,13,8) -118.665 -DE/DX = 0.0 ! ! D68 D(9,4,13,15) -146.1069 -DE/DX = 0.0 ! ! D69 D(11,4,13,7) 156.1207 -DE/DX = 0.0 ! ! D70 D(11,4,13,8) -144.9599 -DE/DX = 0.0 ! ! D71 D(11,4,13,15) -172.4018 -DE/DX = 0.0 ! ! D72 D(7,5,12,1) -146.0989 -DE/DX = 0.0 ! ! D73 D(7,5,12,3) -172.3937 -DE/DX = 0.0 ! ! D74 D(7,5,12,9) -123.4941 -DE/DX = 0.0 ! ! D75 D(7,5,12,14) 113.6632 -DE/DX = 0.0 ! ! D76 D(15,5,12,1) -177.5826 -DE/DX = 0.0 ! ! D77 D(15,5,12,3) 156.1225 -DE/DX = 0.0 ! ! D78 D(15,5,12,9) -154.9779 -DE/DX = 0.0 ! ! D79 D(15,5,12,14) 82.1794 -DE/DX = 0.0 ! ! D80 D(16,5,12,1) -118.6636 -DE/DX = 0.0 ! ! D81 D(16,5,12,3) -144.9584 -DE/DX = 0.0 ! ! D82 D(16,5,12,9) -96.0588 -DE/DX = 0.0 ! ! D83 D(16,5,12,14) 141.0985 -DE/DX = 0.0 ! ! D84 D(13,5,16,4) 116.2759 -DE/DX = 0.0 ! ! D85 D(5,8,12,13) 51.7316 -DE/DX = 0.0 ! ! D86 D(2,9,12,5) -23.6045 -DE/DX = 0.0 ! ! D87 D(2,9,12,8) -3.2269 -DE/DX = 0.0 ! ! D88 D(2,9,12,13) -67.3318 -DE/DX = 0.0 ! ! D89 D(2,9,12,14) 92.364 -DE/DX = 0.0 ! ! D90 D(10,9,12,5) -134.0495 -DE/DX = 0.0 ! ! D91 D(10,9,12,8) -113.6719 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) -177.7768 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) -18.081 -DE/DX = 0.0 ! ! D94 D(11,9,12,5) 79.5197 -DE/DX = 0.0 ! ! D95 D(11,9,12,8) 99.8973 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) 35.7923 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -164.5118 -DE/DX = 0.0 ! ! D98 D(1,12,13,7) 23.5747 -DE/DX = 0.0 ! ! D99 D(1,12,13,15) 134.0394 -DE/DX = 0.0 ! ! D100 D(1,12,13,16) -79.5361 -DE/DX = 0.0 ! ! D101 D(3,12,13,7) 3.1927 -DE/DX = 0.0 ! ! D102 D(3,12,13,15) 113.6574 -DE/DX = 0.0 ! ! D103 D(3,12,13,16) -99.9181 -DE/DX = 0.0 ! ! D104 D(9,12,13,7) 67.3096 -DE/DX = 0.0 ! ! D105 D(9,12,13,15) 177.7743 -DE/DX = 0.0 ! ! D106 D(9,12,13,16) -35.8012 -DE/DX = 0.0 ! ! D107 D(14,12,13,7) -92.3862 -DE/DX = 0.0 ! ! D108 D(14,12,13,15) 18.0785 -DE/DX = 0.0 ! ! D109 D(14,12,13,16) 164.503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP18|Freq|RHF|3-21G|C6H10|JC808|19-Mar-2011|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Req uired||0,1|C,-0.3028932472,1.3680087185,-0.2459823296|H,-1.2147873458, 0.8345600662,-0.4499731111|H,-0.3864587972,2.4321427316,-0.3669980753| C,0.9126435969,0.7548150088,-0.5224576343|C,2.1091498924,1.3967532445, -0.2286431983|H,0.9262606259,-0.3137746481,-0.6464988345|H,3.036295376 2,0.8851302177,-0.4194063795|H,2.1690624307,2.462570291,-0.3487704982| C,-0.3174525043,1.3678993804,1.7745089436|H,-1.2447802411,1.8792024967 ,1.9651709435|H,-0.3771537614,0.3020328815,1.8944113387|C,0.8789568725 ,2.010026906,2.0683086048|C,2.0946378717,1.3970235638,1.7918348147|H,0 .8651563731,3.0786046462,2.1924157635|H,3.0064773892,1.9306187474,1.99 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 19 17:50:08 2011.