Entering Link 1 = C:\G09W\l1.exe PID= 3376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\dl2310\3rdyearlab\trial1chairTS.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; ------------- trial1chairts ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.05223 -2.11674 -0.26444 H 0.01926 -2.66339 0.66121 C -1.1468 -1.8761 -0.93675 H -2.08587 -1.88215 -0.31915 H -1.1786 -1.13203 -1.72652 C 1.29808 -2.05928 -0.95179 H 2.1965 -2.24889 -0.38319 H 1.38858 -1.35188 -1.76491 C 0.06238 0.08159 -0.34945 H 0.09297 0.7492 -1.19213 C 1.26679 -0.22283 0.25919 H 2.20527 -0.10217 -0.28862 H 1.29976 -1.05941 0.98819 C -1.18598 -0.05804 0.30145 H -2.08625 0.14025 -0.25236 H -1.27291 -0.91408 1.00992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0755 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3956 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.424 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.31 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.0599 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.1969 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.124 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.3748 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.3274 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.1751 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.1266 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.2157 calculate D2E/DX2 analytically ! ! R16 R(5,14) 2.2948 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.08 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.2568 calculate D2E/DX2 analytically ! ! R21 R(6,13) 2.1825 calculate D2E/DX2 analytically ! ! R22 R(7,11) 2.3199 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.3209 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0755 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.3834 calculate D2E/DX2 analytically ! ! R26 R(9,14) 1.4148 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.0933 calculate D2E/DX2 analytically ! ! R28 R(11,13) 1.1101 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.0754 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.1146 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.4194 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.5641 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.7708 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 103.7531 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 75.8829 calculate D2E/DX2 analytically ! ! A6 A(2,1,16) 76.1434 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 120.8095 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 114.8071 calculate D2E/DX2 analytically ! ! A9 A(3,1,13) 136.4497 calculate D2E/DX2 analytically ! ! A10 A(6,1,9) 86.3877 calculate D2E/DX2 analytically ! ! A11 A(6,1,16) 141.7767 calculate D2E/DX2 analytically ! ! A12 A(9,1,13) 60.5152 calculate D2E/DX2 analytically ! ! A13 A(9,1,16) 58.5455 calculate D2E/DX2 analytically ! ! A14 A(11,1,16) 74.7417 calculate D2E/DX2 analytically ! ! A15 A(13,1,16) 74.4292 calculate D2E/DX2 analytically ! ! A16 A(1,3,4) 116.8845 calculate D2E/DX2 analytically ! ! A17 A(1,3,5) 119.5937 calculate D2E/DX2 analytically ! ! A18 A(1,3,14) 83.492 calculate D2E/DX2 analytically ! ! A19 A(1,3,15) 110.7648 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 112.2712 calculate D2E/DX2 analytically ! ! A21 A(4,3,9) 107.0951 calculate D2E/DX2 analytically ! ! A22 A(4,3,15) 60.3853 calculate D2E/DX2 analytically ! ! A23 A(4,3,16) 57.4633 calculate D2E/DX2 analytically ! ! A24 A(5,3,15) 66.9384 calculate D2E/DX2 analytically ! ! A25 A(5,3,16) 110.2602 calculate D2E/DX2 analytically ! ! A26 A(9,3,15) 54.4511 calculate D2E/DX2 analytically ! ! A27 A(9,3,16) 56.1907 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 47.9503 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 117.8125 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 117.5463 calculate D2E/DX2 analytically ! ! A31 A(1,6,12) 104.1723 calculate D2E/DX2 analytically ! ! A32 A(7,6,8) 116.1697 calculate D2E/DX2 analytically ! ! A33 A(7,6,12) 70.3145 calculate D2E/DX2 analytically ! ! A34 A(7,6,13) 67.1587 calculate D2E/DX2 analytically ! ! A35 A(8,6,12) 67.6716 calculate D2E/DX2 analytically ! ! A36 A(8,6,13) 111.6268 calculate D2E/DX2 analytically ! ! A37 A(12,6,13) 48.7907 calculate D2E/DX2 analytically ! ! A38 A(1,9,5) 58.2712 calculate D2E/DX2 analytically ! ! A39 A(1,9,10) 130.5917 calculate D2E/DX2 analytically ! ! A40 A(1,9,14) 83.0806 calculate D2E/DX2 analytically ! ! A41 A(3,9,10) 109.4159 calculate D2E/DX2 analytically ! ! A42 A(3,9,11) 111.759 calculate D2E/DX2 analytically ! ! A43 A(5,9,10) 82.4709 calculate D2E/DX2 analytically ! ! A44 A(5,9,11) 129.8321 calculate D2E/DX2 analytically ! ! A45 A(10,9,11) 117.1648 calculate D2E/DX2 analytically ! ! A46 A(10,9,14) 116.5408 calculate D2E/DX2 analytically ! ! A47 A(11,9,14) 122.9626 calculate D2E/DX2 analytically ! ! A48 A(1,11,7) 55.3837 calculate D2E/DX2 analytically ! ! A49 A(1,11,8) 55.3237 calculate D2E/DX2 analytically ! ! A50 A(1,11,12) 115.354 calculate D2E/DX2 analytically ! ! A51 A(6,11,9) 87.358 calculate D2E/DX2 analytically ! ! A52 A(7,11,8) 46.5773 calculate D2E/DX2 analytically ! ! A53 A(7,11,9) 114.7885 calculate D2E/DX2 analytically ! ! A54 A(7,11,12) 67.2723 calculate D2E/DX2 analytically ! ! A55 A(7,11,13) 60.7774 calculate D2E/DX2 analytically ! ! A56 A(8,11,9) 76.6462 calculate D2E/DX2 analytically ! ! A57 A(8,11,12) 64.639 calculate D2E/DX2 analytically ! ! A58 A(8,11,13) 101.8028 calculate D2E/DX2 analytically ! ! A59 A(9,11,12) 120.1718 calculate D2E/DX2 analytically ! ! A60 A(9,11,13) 118.7251 calculate D2E/DX2 analytically ! ! A61 A(12,11,13) 112.7486 calculate D2E/DX2 analytically ! ! A62 A(4,14,5) 48.8542 calculate D2E/DX2 analytically ! ! A63 A(4,14,9) 108.8922 calculate D2E/DX2 analytically ! ! A64 A(4,14,15) 69.7345 calculate D2E/DX2 analytically ! ! A65 A(4,14,16) 59.5823 calculate D2E/DX2 analytically ! ! A66 A(5,14,15) 68.5246 calculate D2E/DX2 analytically ! ! A67 A(5,14,16) 101.6851 calculate D2E/DX2 analytically ! ! A68 A(9,14,15) 118.9176 calculate D2E/DX2 analytically ! ! A69 A(9,14,16) 115.9167 calculate D2E/DX2 analytically ! ! A70 A(15,14,16) 113.8074 calculate D2E/DX2 analytically ! ! A71 A(1,16,14) 90.2685 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 24.0261 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.9762 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.2809 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) 90.4289 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -176.6965 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -35.7463 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,14) -111.4417 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,15) -110.2937 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,4) -99.198 calculate D2E/DX2 analytically ! ! D10 D(11,1,3,5) 41.7521 calculate D2E/DX2 analytically ! ! D11 D(11,1,3,14) -33.9432 calculate D2E/DX2 analytically ! ! D12 D(11,1,3,15) -32.7952 calculate D2E/DX2 analytically ! ! D13 D(13,1,3,4) -75.5715 calculate D2E/DX2 analytically ! ! D14 D(13,1,3,5) 65.3787 calculate D2E/DX2 analytically ! ! D15 D(13,1,3,14) -10.3167 calculate D2E/DX2 analytically ! ! D16 D(13,1,3,15) -9.1687 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,7) -20.8485 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,8) -167.7296 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,12) -95.8024 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,7) 179.7028 calculate D2E/DX2 analytically ! ! D21 D(3,1,6,8) 32.8217 calculate D2E/DX2 analytically ! ! D22 D(3,1,6,12) 104.749 calculate D2E/DX2 analytically ! ! D23 D(9,1,6,7) 104.5209 calculate D2E/DX2 analytically ! ! D24 D(9,1,6,8) -42.3602 calculate D2E/DX2 analytically ! ! D25 D(9,1,6,12) 29.5671 calculate D2E/DX2 analytically ! ! D26 D(16,1,6,7) 82.2217 calculate D2E/DX2 analytically ! ! D27 D(16,1,6,8) -64.6594 calculate D2E/DX2 analytically ! ! D28 D(16,1,6,12) 7.2678 calculate D2E/DX2 analytically ! ! D29 D(2,1,9,5) -137.1114 calculate D2E/DX2 analytically ! ! D30 D(2,1,9,10) 179.9992 calculate D2E/DX2 analytically ! ! D31 D(2,1,9,14) -60.7415 calculate D2E/DX2 analytically ! ! D32 D(6,1,9,5) 102.1724 calculate D2E/DX2 analytically ! ! D33 D(6,1,9,10) 59.283 calculate D2E/DX2 analytically ! ! D34 D(6,1,9,14) 178.5423 calculate D2E/DX2 analytically ! ! D35 D(13,1,9,5) 177.0921 calculate D2E/DX2 analytically ! ! D36 D(13,1,9,10) 134.2027 calculate D2E/DX2 analytically ! ! D37 D(13,1,9,14) -106.5379 calculate D2E/DX2 analytically ! ! D38 D(16,1,9,5) -93.8024 calculate D2E/DX2 analytically ! ! D39 D(16,1,9,10) -136.6918 calculate D2E/DX2 analytically ! ! D40 D(16,1,9,14) -17.4325 calculate D2E/DX2 analytically ! ! D41 D(2,1,11,7) 85.8224 calculate D2E/DX2 analytically ! ! D42 D(2,1,11,8) 143.2691 calculate D2E/DX2 analytically ! ! D43 D(2,1,11,12) 117.9802 calculate D2E/DX2 analytically ! ! D44 D(3,1,11,7) -143.4165 calculate D2E/DX2 analytically ! ! D45 D(3,1,11,8) -85.9697 calculate D2E/DX2 analytically ! ! D46 D(3,1,11,12) -111.2586 calculate D2E/DX2 analytically ! ! D47 D(16,1,11,7) 157.0181 calculate D2E/DX2 analytically ! ! D48 D(16,1,11,8) -145.5352 calculate D2E/DX2 analytically ! ! D49 D(16,1,11,12) -170.8241 calculate D2E/DX2 analytically ! ! D50 D(2,1,16,14) 165.7339 calculate D2E/DX2 analytically ! ! D51 D(6,1,16,14) 48.5332 calculate D2E/DX2 analytically ! ! D52 D(9,1,16,14) 22.1788 calculate D2E/DX2 analytically ! ! D53 D(11,1,16,14) 57.0044 calculate D2E/DX2 analytically ! ! D54 D(13,1,16,14) 86.8063 calculate D2E/DX2 analytically ! ! D55 D(4,3,9,10) -113.5314 calculate D2E/DX2 analytically ! ! D56 D(4,3,9,11) 115.0235 calculate D2E/DX2 analytically ! ! D57 D(15,3,9,10) -82.3142 calculate D2E/DX2 analytically ! ! D58 D(15,3,9,11) 146.2408 calculate D2E/DX2 analytically ! ! D59 D(16,3,9,10) -141.5033 calculate D2E/DX2 analytically ! ! D60 D(16,3,9,11) 87.0517 calculate D2E/DX2 analytically ! ! D61 D(3,5,9,14) -65.3338 calculate D2E/DX2 analytically ! ! D62 D(11,6,13,1) 104.6229 calculate D2E/DX2 analytically ! ! D63 D(3,9,11,6) 30.4332 calculate D2E/DX2 analytically ! ! D64 D(3,9,11,7) 28.6703 calculate D2E/DX2 analytically ! ! D65 D(3,9,11,8) 56.0715 calculate D2E/DX2 analytically ! ! D66 D(3,9,11,12) 105.7397 calculate D2E/DX2 analytically ! ! D67 D(3,9,11,13) -40.2226 calculate D2E/DX2 analytically ! ! D68 D(5,9,11,6) 6.7168 calculate D2E/DX2 analytically ! ! D69 D(5,9,11,7) 4.954 calculate D2E/DX2 analytically ! ! D70 D(5,9,11,8) 32.3552 calculate D2E/DX2 analytically ! ! D71 D(5,9,11,12) 82.0234 calculate D2E/DX2 analytically ! ! D72 D(5,9,11,13) -63.9389 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,6) -96.9484 calculate D2E/DX2 analytically ! ! D74 D(10,9,11,7) -98.7113 calculate D2E/DX2 analytically ! ! D75 D(10,9,11,8) -71.3101 calculate D2E/DX2 analytically ! ! D76 D(10,9,11,12) -21.6419 calculate D2E/DX2 analytically ! ! D77 D(10,9,11,13) -167.6042 calculate D2E/DX2 analytically ! ! D78 D(14,9,11,6) 104.4037 calculate D2E/DX2 analytically ! ! D79 D(14,9,11,7) 102.6408 calculate D2E/DX2 analytically ! ! D80 D(14,9,11,8) 130.0421 calculate D2E/DX2 analytically ! ! D81 D(14,9,11,12) 179.7103 calculate D2E/DX2 analytically ! ! D82 D(14,9,11,13) 33.748 calculate D2E/DX2 analytically ! ! D83 D(1,9,14,4) -30.5585 calculate D2E/DX2 analytically ! ! D84 D(1,9,14,15) -107.3095 calculate D2E/DX2 analytically ! ! D85 D(1,9,14,16) 34.0587 calculate D2E/DX2 analytically ! ! D86 D(10,9,14,4) 101.6656 calculate D2E/DX2 analytically ! ! D87 D(10,9,14,15) 24.9147 calculate D2E/DX2 analytically ! ! D88 D(10,9,14,16) 166.2828 calculate D2E/DX2 analytically ! ! D89 D(11,9,14,4) -99.5634 calculate D2E/DX2 analytically ! ! D90 D(11,9,14,15) -176.3144 calculate D2E/DX2 analytically ! ! D91 D(11,9,14,16) -34.9462 calculate D2E/DX2 analytically ! ! D92 D(4,14,16,1) 63.7625 calculate D2E/DX2 analytically ! ! D93 D(5,14,16,1) 37.9958 calculate D2E/DX2 analytically ! ! D94 D(9,14,16,1) -33.8316 calculate D2E/DX2 analytically ! ! D95 D(15,14,16,1) 109.4918 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 0.052228 -2.116739 -0.264440 2 1 0 0.019256 -2.663391 0.661210 3 6 0 -1.146804 -1.876099 -0.936749 4 1 0 -2.085865 -1.882149 -0.319152 5 1 0 -1.178595 -1.132032 -1.726521 6 6 0 1.298083 -2.059281 -0.951786 7 1 0 2.196499 -2.248886 -0.383195 8 1 0 1.388576 -1.351881 -1.764913 9 6 0 0.062380 0.081595 -0.349447 10 1 0 0.092972 0.749201 -1.192127 11 6 0 1.266785 -0.222828 0.259188 12 1 0 2.205275 -0.102170 -0.288618 13 1 0 1.299756 -1.059408 0.988188 14 6 0 -1.185977 -0.058042 0.301447 15 1 0 -2.086247 0.140250 -0.252358 16 1 0 -1.272905 -0.914083 1.009925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075520 0.000000 3 C 1.395559 2.129084 0.000000 4 H 2.151619 2.450098 1.123965 0.000000 5 H 2.149943 3.079150 1.085536 1.834803 0.000000 6 C 1.424044 2.145251 2.451787 3.447131 2.755711 7 H 2.151619 2.450098 3.409262 4.298516 3.800415 8 H 2.149943 3.079150 2.718237 3.800415 2.576854 9 C 2.200000 2.925446 2.374788 2.910699 2.215681 10 H 3.012619 3.884079 2.914526 3.526106 2.332701 11 C 2.310030 2.770252 3.160536 3.785246 3.278655 12 H 2.948675 3.498671 3.847510 4.645766 3.818213 13 H 2.059940 2.078306 3.218388 3.721353 3.676567 14 C 2.468120 2.893071 2.200000 2.126573 2.294813 15 H 3.109215 3.623279 2.327361 2.023503 2.148415 16 H 2.196899 2.202580 2.175067 1.834258 2.746731 6 7 8 9 10 6 C 0.000000 7 H 1.079998 0.000000 8 H 1.081563 1.834803 0.000000 9 C 2.544234 3.160181 2.411885 0.000000 10 H 3.065555 3.750696 2.534012 1.075520 0.000000 11 C 2.200000 2.319900 2.320901 1.383366 2.104518 12 H 2.256783 2.148816 2.099576 2.151619 2.450098 13 H 2.182487 2.024771 2.770017 2.149943 3.079150 14 C 3.427260 4.087748 3.545729 1.414765 2.125586 15 H 4.096441 4.905813 4.072919 2.151619 2.450098 16 H 3.430710 3.969792 3.869738 2.149943 3.079150 11 12 13 14 15 11 C 0.000000 12 H 1.093349 0.000000 13 H 1.110132 1.834803 0.000000 14 C 2.458655 3.442487 2.766445 0.000000 15 H 3.411207 4.298516 3.800415 1.075410 0.000000 16 H 2.737054 3.800415 2.576854 1.114587 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 -0.319183 -0.941185 -0.411171 2 1 0 -0.362111 -1.148769 -1.465594 3 6 0 0.820785 -1.326371 0.295715 4 1 0 1.770086 -1.442070 -0.294827 5 1 0 0.999565 -0.920927 1.286694 6 6 0 -1.549980 -0.702092 0.264015 7 1 0 -2.400407 -0.401398 -0.329916 8 1 0 -1.500542 -0.297069 1.265660 9 6 0 0.339244 0.996958 0.395102 10 1 0 0.430093 1.337770 1.411142 11 6 0 -0.831916 1.306964 -0.272716 12 1 0 -1.738300 1.546673 0.289798 13 1 0 -1.046470 0.800256 -1.236877 14 6 0 1.543405 0.672272 -0.272832 15 1 0 2.399764 0.383375 0.310001 16 1 0 1.434196 0.102888 -1.224766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9176442 4.2066565 2.7154731 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.3221001431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.386102368 A.U. after 15 cycles Convg = 0.7871D-08 -V/T = 2.0001 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.98D-02 1.40D-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= 7.22D-03 2.90D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.47D-04 1.93D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 9.05D-07 1.65D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.95D-09 1.50D-05. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.47D-11 1.06D-06. Inverted reduced A of dimension 230 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 -- -11.18962 -11.18857 -11.17823 -11.17642 -11.17507 Alpha occ. eigenvalues -- -11.16929 -1.14219 -1.02264 -0.98747 -0.86401 Alpha occ. eigenvalues -- -0.78179 -0.77463 -0.65826 -0.63330 -0.62975 Alpha occ. eigenvalues -- -0.57991 -0.53723 -0.52655 -0.50352 -0.50165 Alpha occ. eigenvalues -- -0.47997 -0.27429 -0.26426 Alpha virt. eigenvalues -- 0.08550 0.17593 0.20875 0.24393 0.25470 Alpha virt. eigenvalues -- 0.26348 0.32667 0.34556 0.35587 0.36209 Alpha virt. eigenvalues -- 0.37428 0.40049 0.44302 0.51022 0.51676 Alpha virt. eigenvalues -- 0.54389 0.61151 0.90213 0.91503 0.94712 Alpha virt. eigenvalues -- 0.95600 0.95960 1.00876 1.01806 1.03092 Alpha virt. eigenvalues -- 1.08240 1.10000 1.13848 1.18523 1.21323 Alpha virt. eigenvalues -- 1.25392 1.26988 1.29759 1.31082 1.31502 Alpha virt. eigenvalues -- 1.33815 1.35351 1.38802 1.39277 1.42557 Alpha virt. eigenvalues -- 1.43760 1.47383 1.48930 1.58197 1.58453 Alpha virt. eigenvalues -- 1.65023 1.83442 2.07061 2.25471 2.45626 Alpha virt. eigenvalues -- 2.85789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.707903 0.399145 0.473614 -0.058793 -0.058377 0.466136 2 H 0.399145 0.433144 -0.036871 -0.002795 0.002046 -0.036947 3 C 0.473614 -0.036871 5.485062 0.392476 0.399371 -0.092141 4 H -0.058793 -0.002795 0.392476 0.509080 -0.029732 0.003169 5 H -0.058377 0.002046 0.399371 -0.029732 0.485201 -0.000022 6 C 0.466136 -0.036947 -0.092141 0.003169 -0.000022 5.424563 7 H -0.055558 -0.001707 0.002957 -0.000051 0.000018 0.388081 8 H -0.057187 0.001916 0.000634 -0.000016 0.001201 0.393246 9 C -0.249422 0.003589 -0.114896 -0.001024 -0.003945 -0.081078 10 H 0.002869 -0.000058 0.001726 0.000058 -0.000085 0.001166 11 C -0.119393 0.000036 -0.022476 0.000228 0.001321 -0.059987 12 H -0.000307 0.000141 0.000143 -0.000001 -0.000025 0.000781 13 H -0.016260 -0.001389 0.001536 -0.000066 0.000090 -0.030199 14 C -0.088128 0.000816 -0.074403 -0.004949 -0.018111 -0.006421 15 H 0.002315 0.000089 -0.000405 -0.004835 0.000475 -0.000107 16 H -0.006597 0.000113 -0.024027 -0.003311 0.002237 0.000673 7 8 9 10 11 12 1 C -0.055558 -0.057187 -0.249422 0.002869 -0.119393 -0.000307 2 H -0.001707 0.001916 0.003589 -0.000058 0.000036 0.000141 3 C 0.002957 0.000634 -0.114896 0.001726 -0.022476 0.000143 4 H -0.000051 -0.000016 -0.001024 0.000058 0.000228 -0.000001 5 H 0.000018 0.001201 -0.003945 -0.000085 0.001321 -0.000025 6 C 0.388081 0.393246 -0.081078 0.001166 -0.059987 0.000781 7 H 0.476470 -0.025549 0.002181 0.000028 -0.003759 -0.003321 8 H -0.025549 0.468786 0.000524 0.000436 -0.011646 -0.001069 9 C 0.002181 0.000524 5.646160 0.401245 0.466369 -0.052391 10 H 0.000028 0.000436 0.401245 0.437915 -0.038385 -0.002429 11 C -0.003759 -0.011646 0.466369 -0.038385 5.489198 0.387949 12 H -0.003321 -0.001069 -0.052391 -0.002429 0.387949 0.479173 13 H 0.000458 0.001961 -0.059363 0.002137 0.408491 -0.028533 14 C -0.000068 0.000499 0.470342 -0.037811 -0.095229 0.002753 15 H 0.000001 -0.000006 -0.053549 -0.002117 0.002948 -0.000043 16 H -0.000011 0.000042 -0.060973 0.002130 0.000611 0.000002 13 14 15 16 1 C -0.016260 -0.088128 0.002315 -0.006597 2 H -0.001389 0.000816 0.000089 0.000113 3 C 0.001536 -0.074403 -0.000405 -0.024027 4 H -0.000066 -0.004949 -0.004835 -0.003311 5 H 0.000090 -0.018111 0.000475 0.002237 6 C -0.030199 -0.006421 -0.000107 0.000673 7 H 0.000458 -0.000068 0.000001 -0.000011 8 H 0.001961 0.000499 -0.000006 0.000042 9 C -0.059363 0.470342 -0.053549 -0.060973 10 H 0.002137 -0.037811 -0.002117 0.002130 11 C 0.408491 -0.095229 0.002948 0.000611 12 H -0.028533 0.002753 -0.000043 0.000002 13 H 0.505062 0.000481 0.000023 0.001336 14 C 0.000481 5.444861 0.383498 0.400342 15 H 0.000023 0.383498 0.477773 -0.029314 16 H 0.001336 0.400342 -0.029314 0.502588 Mulliken atomic charges: 1 1 C -0.341959 2 H 0.238732 3 C -0.392301 4 H 0.200563 5 H 0.218339 6 C -0.370913 7 H 0.219830 8 H 0.226228 9 C -0.313769 10 H 0.231176 11 C -0.406276 12 H 0.217177 13 H 0.214235 14 C -0.378471 15 H 0.223253 16 H 0.214156 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.103227 3 C 0.026600 6 C 0.075145 9 C -0.082593 11 C 0.025136 14 C 0.058938 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.531585 2 H 0.474543 3 C -0.678280 4 H 0.396755 5 H 0.291575 6 C -0.675855 7 H 0.443804 8 H 0.297445 9 C -0.584303 10 H 0.487024 11 C -0.697092 12 H 0.449470 13 H 0.266720 14 C -0.643725 15 H 0.447990 16 H 0.255516 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.057042 2 H 0.000000 3 C 0.010050 4 H 0.000000 5 H 0.000000 6 C 0.065393 7 H 0.000000 8 H 0.000000 9 C -0.097279 10 H 0.000000 11 C 0.019097 12 H 0.000000 13 H 0.000000 14 C 0.059781 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 536.3314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1442 Y= 0.0777 Z= 0.1287 Tot= 0.2083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5850 YY= -50.1321 ZZ= -37.0697 XY= -3.0388 XZ= 0.8098 YZ= 3.3365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6773 YY= -8.8699 ZZ= 4.1926 XY= -3.0388 XZ= 0.8098 YZ= 3.3365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6790 YYY= 2.1633 ZZZ= 0.6712 XYY= -0.6705 XXY= 0.2248 XXZ= 0.6908 XZZ= -0.4419 YZZ= -0.5692 YYZ= 1.0286 XYZ= 0.2469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.1413 YYYY= -347.6052 ZZZZ= -97.2438 XXXY= -17.0070 XXXZ= 6.3574 YYYX= -5.1475 YYYZ= 11.4223 ZZZX= 2.3641 ZZZY= 8.8726 XXYY= -118.5952 XXZZ= -73.8935 YYZZ= -68.4660 XXYZ= 6.2661 YYXZ= -0.8348 ZZXY= -1.6300 N-N= 2.373221001431D+02 E-N=-1.012302961002D+03 KE= 2.313638090642D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.532 3.097 84.213 -4.717 -10.716 55.087 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 0.003389666 -0.163991051 -0.101864593 2 1 -0.000307424 0.002583238 0.001475056 3 6 -0.009623165 0.020050750 0.047725303 4 1 0.018979249 -0.025322965 -0.032573107 5 1 -0.001282768 -0.033218182 -0.014457209 6 6 -0.035827406 0.033818106 0.048324401 7 1 -0.000727907 -0.017022169 -0.014967318 8 1 0.000356488 -0.028845801 -0.013827497 9 6 -0.008862990 0.153615143 0.082761478 10 1 -0.000320425 -0.002236692 -0.004066914 11 6 0.005908268 -0.036250779 -0.022007055 12 1 -0.008967359 0.017783450 0.016804560 13 1 0.005355693 0.052614610 0.012439222 14 6 0.034384630 -0.046197311 -0.031472984 15 1 -0.001324081 0.019853320 0.012391091 16 1 -0.001130469 0.052766335 0.013315566 ------------------------------------------------------------------- Cartesian Forces: Max 0.163991051 RMS 0.044151675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035800515 RMS 0.008691448 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 --- -0.02846 0.00485 0.00625 0.00809 0.00831 Eigenvalues --- 0.00981 0.01115 0.01189 0.01260 0.01351 Eigenvalues --- 0.01415 0.01632 0.01789 0.01841 0.02014 Eigenvalues --- 0.02128 0.02347 0.02530 0.02838 0.04015 Eigenvalues --- 0.04813 0.04940 0.05434 0.06076 0.06564 Eigenvalues --- 0.06949 0.08399 0.09685 0.18486 0.19679 Eigenvalues --- 0.21441 0.22733 0.25828 0.26642 0.27740 Eigenvalues --- 0.28217 0.31534 0.32114 0.33190 0.37802 Eigenvalues --- 0.39114 0.39172 Eigenvectors required to have negative eigenvalues: R19 R11 R12 D5 D81 1 0.29918 -0.28013 -0.16746 -0.16612 -0.16541 R22 R20 D17 D1 D76 1 0.16238 0.15034 -0.15005 -0.14504 -0.14446 RFO step: Lambda0=2.865576573D-05 Lambda=-8.94550929D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.01558577 RMS(Int)= 0.00048679 Iteration 2 RMS(Cart)= 0.00034281 RMS(Int)= 0.00031844 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00031844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03244 -0.00003 0.00000 0.00021 0.00021 2.03265 R2 2.63722 -0.01843 0.00000 -0.01959 -0.01971 2.61752 R3 2.69105 -0.03580 0.00000 -0.04806 -0.04818 2.64288 R4 4.15740 0.03296 0.00000 0.12837 0.12811 4.28551 R5 4.36532 0.01212 0.00000 0.06369 0.06351 4.42884 R6 3.89272 0.02111 0.00000 0.08122 0.08101 3.97373 R7 4.15154 0.01373 0.00000 0.07007 0.07027 4.22181 R8 2.12399 -0.02954 0.00000 -0.04227 -0.04228 2.08171 R9 2.05136 -0.00696 0.00000 -0.01032 -0.01060 2.04076 R10 4.48770 0.01168 0.00000 0.05899 0.05922 4.54692 R11 4.15740 0.00577 0.00000 0.00522 0.00612 4.16352 R12 4.39808 0.01298 0.00000 0.04648 0.04643 4.44450 R13 4.11028 0.00466 0.00000 0.02168 0.02142 4.13170 R14 4.01864 0.01593 0.00000 0.05964 0.05906 4.07770 R15 4.18703 0.01343 0.00000 0.06215 0.06233 4.24936 R16 4.33657 0.00339 0.00000 0.01542 0.01530 4.35187 R17 2.04090 -0.00590 0.00000 -0.00715 -0.00709 2.03381 R18 2.04386 -0.00166 0.00000 -0.00512 -0.00517 2.03869 R19 4.15740 0.00498 0.00000 0.01412 0.01503 4.17242 R20 4.26470 0.01282 0.00000 0.04852 0.04868 4.31339 R21 4.12430 0.00268 0.00000 0.02614 0.02618 4.15048 R22 4.38398 0.00960 0.00000 0.04434 0.04417 4.42815 R23 4.38587 0.01008 0.00000 0.03779 0.03763 4.42349 R24 2.03244 0.00179 0.00000 0.00065 0.00065 2.03309 R25 2.61418 -0.00792 0.00000 -0.00875 -0.00894 2.60524 R26 2.67352 -0.03024 0.00000 -0.03737 -0.03733 2.63619 R27 2.06613 -0.01647 0.00000 -0.01747 -0.01753 2.04860 R28 2.09785 -0.01990 0.00000 -0.03056 -0.03100 2.06684 R29 2.03223 -0.00291 0.00000 -0.00375 -0.00368 2.02855 R30 2.10626 -0.01675 0.00000 -0.03097 -0.03108 2.07519 A1 2.06681 0.00128 0.00000 0.00213 0.00189 2.06870 A2 2.05188 0.00059 0.00000 0.00419 0.00413 2.05601 A3 2.14275 -0.00429 0.00000 -0.01033 -0.01001 2.13274 A4 1.81083 -0.00087 0.00000 0.00296 0.00293 1.81376 A5 1.32441 0.00541 0.00000 0.01691 0.01681 1.34122 A6 1.32895 0.00593 0.00000 0.01547 0.01549 1.34444 A7 2.10852 0.00118 0.00000 0.00878 0.00805 2.11658 A8 2.00376 -0.00810 0.00000 -0.03107 -0.03102 1.97274 A9 2.38150 -0.01424 0.00000 -0.04962 -0.04915 2.33235 A10 1.50775 -0.00069 0.00000 -0.01267 -0.01290 1.49485 A11 2.47447 -0.01404 0.00000 -0.04561 -0.04539 2.42908 A12 1.05619 -0.01173 0.00000 -0.03392 -0.03337 1.02282 A13 1.02181 -0.01334 0.00000 -0.03268 -0.03232 0.98949 A14 1.30449 -0.01538 0.00000 -0.03560 -0.03536 1.26913 A15 1.29903 -0.01398 0.00000 -0.03619 -0.03593 1.26311 A16 2.04002 0.00480 0.00000 0.02176 0.02115 2.06117 A17 2.08730 0.00557 0.00000 0.01132 0.01056 2.09786 A18 1.45721 0.00409 0.00000 0.02254 0.02266 1.47987 A19 1.93321 0.00223 0.00000 0.01784 0.01784 1.95106 A20 1.95950 -0.00215 0.00000 0.00585 0.00521 1.96471 A21 1.86916 -0.00065 0.00000 0.01546 0.01517 1.88433 A22 1.05392 0.00492 0.00000 0.02135 0.02131 1.07523 A23 1.00292 0.00781 0.00000 0.03065 0.03081 1.03374 A24 1.16830 0.00157 0.00000 0.01246 0.01233 1.18062 A25 1.92440 -0.00499 0.00000 -0.00242 -0.00285 1.92155 A26 0.95035 -0.00942 0.00000 -0.01740 -0.01737 0.93298 A27 0.98071 -0.00893 0.00000 -0.01641 -0.01673 0.96399 A28 0.83689 -0.00796 0.00000 -0.01591 -0.01606 0.82083 A29 2.05622 0.00745 0.00000 0.02053 0.01990 2.07612 A30 2.05157 0.01042 0.00000 0.02430 0.02364 2.07521 A31 1.81815 0.00363 0.00000 0.02019 0.02013 1.83828 A32 2.02754 -0.00938 0.00000 -0.01143 -0.01231 2.01524 A33 1.22722 0.00309 0.00000 0.01376 0.01351 1.24073 A34 1.17214 0.00591 0.00000 0.02286 0.02270 1.19484 A35 1.18109 0.00271 0.00000 0.01382 0.01358 1.19467 A36 1.94825 -0.00284 0.00000 0.00317 0.00257 1.95082 A37 0.85156 -0.01011 0.00000 -0.01725 -0.01736 0.83420 A38 1.01702 -0.01052 0.00000 -0.02892 -0.02863 0.98840 A39 2.27925 -0.00433 0.00000 -0.00987 -0.00960 2.26966 A40 1.45003 -0.00307 0.00000 -0.01702 -0.01722 1.43281 A41 1.90967 0.00162 0.00000 0.00657 0.00653 1.91620 A42 1.95056 -0.01198 0.00000 -0.03196 -0.03198 1.91858 A43 1.43939 0.00458 0.00000 0.01516 0.01513 1.45451 A44 2.26600 -0.01389 0.00000 -0.04220 -0.04207 2.22393 A45 2.04491 0.00430 0.00000 0.00771 0.00771 2.05262 A46 2.03402 0.00411 0.00000 0.01120 0.01110 2.04512 A47 2.14610 -0.00482 0.00000 -0.00376 -0.00466 2.14145 A48 0.96663 -0.00982 0.00000 -0.01923 -0.01921 0.94741 A49 0.96558 -0.00804 0.00000 -0.01677 -0.01688 0.94870 A50 2.01331 -0.00356 0.00000 0.00225 0.00211 2.01541 A51 1.52468 0.00330 0.00000 0.02007 0.02014 1.54482 A52 0.81293 -0.00604 0.00000 -0.01371 -0.01377 0.79916 A53 2.00344 0.00117 0.00000 0.01472 0.01471 2.01815 A54 1.17412 0.00471 0.00000 0.01551 0.01546 1.18958 A55 1.06077 0.00238 0.00000 0.01383 0.01373 1.07450 A56 1.33773 0.00481 0.00000 0.02082 0.02104 1.35877 A57 1.12816 0.00411 0.00000 0.01826 0.01825 1.14642 A58 1.77679 -0.00045 0.00000 0.00484 0.00452 1.78132 A59 2.09739 -0.00107 0.00000 0.00446 0.00399 2.10138 A60 2.07214 0.00897 0.00000 0.01957 0.01891 2.09106 A61 1.96783 -0.00134 0.00000 0.00499 0.00457 1.97240 A62 0.85267 -0.01056 0.00000 -0.01708 -0.01714 0.83552 A63 1.90053 -0.00054 0.00000 0.01516 0.01519 1.91572 A64 1.21710 0.00443 0.00000 0.01772 0.01768 1.23478 A65 1.03991 0.00384 0.00000 0.01640 0.01625 1.05616 A66 1.19598 0.00567 0.00000 0.02601 0.02596 1.22194 A67 1.77474 -0.00082 0.00000 0.00766 0.00718 1.78192 A68 2.07550 0.00311 0.00000 0.01402 0.01347 2.08897 A69 2.02313 0.01183 0.00000 0.02942 0.02881 2.05194 A70 1.98631 -0.00580 0.00000 -0.00266 -0.00375 1.98256 A71 1.57548 0.00061 0.00000 -0.00028 -0.00029 1.57519 D1 0.41933 -0.00842 0.00000 -0.04415 -0.04459 0.37474 D2 2.87938 0.00321 0.00000 0.01718 0.01733 2.89671 D3 1.55825 0.00184 0.00000 -0.00229 -0.00216 1.55609 D4 1.57828 -0.00104 0.00000 -0.00876 -0.00866 1.56962 D5 -3.08394 0.00121 0.00000 0.00364 0.00343 -3.08050 D6 -0.62389 0.01284 0.00000 0.06497 0.06536 -0.55853 D7 -1.94502 0.01147 0.00000 0.04549 0.04587 -1.89916 D8 -1.92499 0.00859 0.00000 0.03903 0.03936 -1.88563 D9 -1.73133 -0.00064 0.00000 -0.02087 -0.02169 -1.75302 D10 0.72871 0.01099 0.00000 0.04046 0.04023 0.76894 D11 -0.59242 0.00962 0.00000 0.02098 0.02074 -0.57168 D12 -0.57238 0.00675 0.00000 0.01451 0.01424 -0.55815 D13 -1.31897 -0.00833 0.00000 -0.03800 -0.03817 -1.35714 D14 1.14107 0.00330 0.00000 0.02333 0.02375 1.16483 D15 -0.18006 0.00193 0.00000 0.00385 0.00426 -0.17580 D16 -0.16002 -0.00095 0.00000 -0.00261 -0.00224 -0.16227 D17 -0.36388 0.00739 0.00000 0.03355 0.03385 -0.33003 D18 -2.92743 -0.00450 0.00000 -0.02158 -0.02189 -2.94932 D19 -1.67207 0.00125 0.00000 0.00580 0.00583 -1.66623 D20 3.13641 -0.00229 0.00000 -0.01342 -0.01338 3.12302 D21 0.57285 -0.01418 0.00000 -0.06855 -0.06912 0.50373 D22 1.82821 -0.00843 0.00000 -0.04117 -0.04140 1.78682 D23 1.82423 0.00216 0.00000 0.01519 0.01573 1.83997 D24 -0.73932 -0.00973 0.00000 -0.03994 -0.04000 -0.77933 D25 0.51604 -0.00398 0.00000 -0.01256 -0.01228 0.50376 D26 1.43504 0.00734 0.00000 0.02974 0.02983 1.46487 D27 -1.12852 -0.00455 0.00000 -0.02539 -0.02591 -1.15443 D28 0.12685 0.00120 0.00000 0.00199 0.00182 0.12866 D29 -2.39305 -0.00159 0.00000 -0.00275 -0.00262 -2.39567 D30 3.14158 0.00038 0.00000 0.00065 0.00067 -3.14093 D31 -1.06014 0.00170 0.00000 -0.00304 -0.00292 -1.06306 D32 1.78324 -0.00050 0.00000 0.00431 0.00428 1.78752 D33 1.03468 0.00147 0.00000 0.00770 0.00758 1.04226 D34 3.11615 0.00279 0.00000 0.00402 0.00398 3.12013 D35 3.09084 -0.00068 0.00000 0.00049 0.00036 3.09120 D36 2.34228 0.00130 0.00000 0.00389 0.00366 2.34594 D37 -1.85944 0.00261 0.00000 0.00020 0.00006 -1.85937 D38 -1.63716 -0.00432 0.00000 -0.00784 -0.00756 -1.64472 D39 -2.38572 -0.00235 0.00000 -0.00444 -0.00426 -2.38999 D40 -0.30425 -0.00104 0.00000 -0.00813 -0.00786 -0.31212 D41 1.49788 0.00116 0.00000 0.00385 0.00380 1.50168 D42 2.50052 0.00024 0.00000 0.00003 0.00004 2.50056 D43 2.05914 -0.00010 0.00000 -0.00287 -0.00295 2.05619 D44 -2.50309 -0.00371 0.00000 -0.01334 -0.01310 -2.51619 D45 -1.50045 -0.00463 0.00000 -0.01716 -0.01686 -1.51732 D46 -1.94183 -0.00497 0.00000 -0.02005 -0.01985 -1.96168 D47 2.74048 0.00256 0.00000 0.00717 0.00702 2.74751 D48 -2.54007 0.00164 0.00000 0.00335 0.00327 -2.53680 D49 -2.98144 0.00130 0.00000 0.00046 0.00027 -2.98117 D50 2.89260 0.00100 0.00000 0.01190 0.01151 2.90412 D51 0.84706 -0.00242 0.00000 0.00194 0.00202 0.84908 D52 0.38709 -0.00018 0.00000 0.01001 0.00961 0.39671 D53 0.99491 -0.00127 0.00000 0.00185 0.00187 0.99678 D54 1.51506 -0.00606 0.00000 -0.00944 -0.00904 1.50602 D55 -1.98150 0.00236 0.00000 0.00797 0.00824 -1.97326 D56 2.00754 0.00502 0.00000 0.01827 0.01835 2.02589 D57 -1.43665 -0.00249 0.00000 -0.00599 -0.00606 -1.44271 D58 2.55238 0.00017 0.00000 0.00431 0.00405 2.55643 D59 -2.46970 0.00050 0.00000 0.00110 0.00106 -2.46864 D60 1.51934 0.00316 0.00000 0.01140 0.01117 1.53051 D61 -1.14029 0.00286 0.00000 0.01915 0.01885 -1.12144 D62 1.82601 0.00356 0.00000 0.01818 0.01783 1.84384 D63 0.53116 -0.00788 0.00000 -0.01597 -0.01573 0.51543 D64 0.50039 -0.00364 0.00000 -0.00750 -0.00732 0.49307 D65 0.97863 -0.00905 0.00000 -0.02228 -0.02189 0.95674 D66 1.84551 0.00225 0.00000 0.01994 0.02012 1.86563 D67 -0.70202 -0.00946 0.00000 -0.03531 -0.03538 -0.73740 D68 0.11723 -0.00175 0.00000 -0.00254 -0.00279 0.11444 D69 0.08646 0.00250 0.00000 0.00594 0.00562 0.09208 D70 0.56470 -0.00291 0.00000 -0.00885 -0.00895 0.55575 D71 1.43158 0.00838 0.00000 0.03337 0.03306 1.46464 D72 -1.11594 -0.00332 0.00000 -0.02188 -0.02244 -1.13838 D73 -1.69207 -0.00266 0.00000 -0.00192 -0.00178 -1.69385 D74 -1.72284 0.00158 0.00000 0.00656 0.00663 -1.71621 D75 -1.24460 -0.00382 0.00000 -0.00823 -0.00794 -1.25254 D76 -0.37772 0.00747 0.00000 0.03399 0.03408 -0.34365 D77 -2.92524 -0.00424 0.00000 -0.02126 -0.02143 -2.94667 D78 1.82219 -0.01471 0.00000 -0.05112 -0.05093 1.77126 D79 1.79142 -0.01047 0.00000 -0.04264 -0.04252 1.74890 D80 2.26966 -0.01587 0.00000 -0.05742 -0.05709 2.21257 D81 3.13654 -0.00458 0.00000 -0.01521 -0.01508 3.12146 D82 0.58901 -0.01628 0.00000 -0.07046 -0.07058 0.51843 D83 -0.53335 0.00235 0.00000 0.00655 0.00652 -0.52683 D84 -1.87290 -0.00323 0.00000 -0.02456 -0.02493 -1.89783 D85 0.59444 0.00821 0.00000 0.03500 0.03535 0.62979 D86 1.77440 -0.00319 0.00000 -0.01121 -0.01118 1.76322 D87 0.43484 -0.00877 0.00000 -0.04232 -0.04262 0.39222 D88 2.90218 0.00266 0.00000 0.01724 0.01766 2.91984 D89 -1.73771 0.00883 0.00000 0.03704 0.03713 -1.70058 D90 -3.07727 0.00325 0.00000 0.00593 0.00568 -3.07159 D91 -0.60993 0.01469 0.00000 0.06549 0.06596 -0.54397 D92 1.11287 -0.01632 0.00000 -0.03280 -0.03236 1.08050 D93 0.66315 -0.00262 0.00000 -0.01189 -0.01187 0.65128 D94 -0.59047 -0.01099 0.00000 -0.04270 -0.04329 -0.63376 D95 1.91099 0.00286 0.00000 0.01945 0.01909 1.93008 Item Value Threshold Converged? Maximum Force 0.035801 0.000450 NO RMS Force 0.008691 0.000300 NO Maximum Displacement 0.067804 0.001800 NO RMS Displacement 0.015751 0.001200 NO Predicted change in Energy=-3.900862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052466 -2.151212 -0.276928 2 1 0 0.019441 -2.699220 0.648048 3 6 0 -1.139211 -1.884112 -0.930495 4 1 0 -2.070274 -1.908293 -0.342238 5 1 0 -1.170631 -1.154905 -1.726428 6 6 0 1.279842 -2.067682 -0.942144 7 1 0 2.184287 -2.266301 -0.393659 8 1 0 1.379582 -1.380792 -1.768038 9 6 0 0.060748 0.115725 -0.338732 10 1 0 0.090724 0.785081 -1.180485 11 6 0 1.258925 -0.214451 0.257916 12 1 0 2.192593 -0.084026 -0.277307 13 1 0 1.296027 -1.025284 0.991000 14 6 0 -1.169519 -0.054420 0.296524 15 1 0 -2.076889 0.158039 -0.236267 16 1 0 -1.262697 -0.884090 1.009883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075632 0.000000 3 C 1.385131 2.121007 0.000000 4 H 2.137592 2.444000 1.101594 0.000000 5 H 2.142346 3.072347 1.079926 1.814645 0.000000 6 C 1.398550 2.125127 2.426036 3.407135 2.730033 7 H 2.138113 2.441133 3.388199 4.269906 3.777161 8 H 2.139671 3.070132 2.701689 3.769969 2.560535 9 C 2.267794 2.983179 2.406124 2.939033 2.248665 10 H 3.072409 3.935603 2.949547 3.553425 2.377523 11 C 2.343639 2.804034 3.154544 3.783233 3.274877 12 H 2.975466 3.523935 3.842900 4.637262 3.815496 13 H 2.102807 2.132921 3.218713 3.726823 3.672277 14 C 2.493717 2.920986 2.203239 2.157827 2.302912 15 H 3.141408 3.652470 2.351930 2.069058 2.183050 16 H 2.234084 2.251555 2.186403 1.878671 2.751221 6 7 8 9 10 6 C 0.000000 7 H 1.076245 0.000000 8 H 1.078827 1.822249 0.000000 9 C 2.572463 3.191627 2.453936 0.000000 10 H 3.099850 3.783257 2.587929 1.075865 0.000000 11 C 2.207951 2.343274 2.340812 1.378635 2.105411 12 H 2.282545 2.185390 2.136555 2.142064 2.447230 13 H 2.196338 2.060682 2.783102 2.143828 3.073357 14 C 3.403952 4.076368 3.538303 1.395011 2.115308 15 H 4.088978 4.905080 4.081851 2.140509 2.446073 16 H 3.416988 3.970155 3.865901 2.137732 3.068484 11 12 13 14 15 11 C 0.000000 12 H 1.084071 0.000000 13 H 1.093727 1.816150 0.000000 14 C 2.434017 3.410858 2.739304 0.000000 15 H 3.392731 4.276535 3.779285 1.073464 0.000000 16 H 2.715225 3.773061 2.562686 1.098142 1.817094 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 -0.382744 -0.960523 -0.400404 2 1 0 -0.441554 -1.175433 -1.452706 3 6 0 0.744024 -1.366111 0.295641 4 1 0 1.666294 -1.556547 -0.275903 5 1 0 0.941486 -0.977218 1.283573 6 6 0 -1.567735 -0.630926 0.265255 7 1 0 -2.415522 -0.303703 -0.311361 8 1 0 -1.510406 -0.239420 1.268900 9 6 0 0.405996 1.014385 0.387324 10 1 0 0.520069 1.359769 1.399838 11 6 0 -0.755607 1.349869 -0.275068 12 1 0 -1.636634 1.650529 0.280453 13 1 0 -0.994390 0.872492 -1.229706 14 6 0 1.559580 0.598639 -0.277848 15 1 0 2.416765 0.287206 0.288339 16 1 0 1.432813 0.050321 -1.220819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8493002 4.2400254 2.7006948 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4365272907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.425036102 A.U. after 14 cycles Convg = 0.6493D-08 -V/T = 1.9996 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 -0.003320384 -0.148325103 -0.085224511 2 1 -0.000440083 0.002717364 0.001643434 3 6 -0.008440932 0.024806227 0.041495927 4 1 0.009329165 -0.024290150 -0.024003639 5 1 -0.000512975 -0.029663910 -0.016455271 6 6 -0.019500747 0.037404821 0.040353388 7 1 0.000510243 -0.016962575 -0.011869980 8 1 -0.001165645 -0.026222424 -0.013981144 9 6 0.000130659 0.136646919 0.072967835 10 1 -0.000142623 -0.002627725 -0.003408064 11 6 0.005911398 -0.033104431 -0.026890660 12 1 -0.003578524 0.017800405 0.013318049 13 1 0.003596811 0.043061811 0.016753090 14 6 0.019268144 -0.044075437 -0.032848037 15 1 -0.001912653 0.019211177 0.010655363 16 1 0.000268147 0.043623030 0.017494219 ------------------------------------------------------------------- Cartesian Forces: Max 0.148325103 RMS 0.039112845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028788673 RMS 0.006810317 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 --- -0.02843 0.00493 0.00626 0.00808 0.00830 Eigenvalues --- 0.00988 0.01118 0.01188 0.01260 0.01353 Eigenvalues --- 0.01414 0.01630 0.01768 0.01816 0.01999 Eigenvalues --- 0.02122 0.02339 0.02524 0.02825 0.04001 Eigenvalues --- 0.04745 0.04936 0.05429 0.06069 0.06555 Eigenvalues --- 0.06942 0.08388 0.09673 0.18486 0.19680 Eigenvalues --- 0.21436 0.22778 0.25823 0.26726 0.27735 Eigenvalues --- 0.28303 0.31536 0.32128 0.33184 0.37865 Eigenvalues --- 0.39115 0.39172 Eigenvectors required to have negative eigenvalues: R19 R11 R12 D5 D81 1 -0.29805 0.27806 0.16829 0.16786 0.16550 R22 D17 R20 R23 D1 1 -0.16387 0.15136 -0.15024 -0.14623 0.14575 RFO step: Lambda0=2.837563723D-05 Lambda=-7.38290451D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.01477881 RMS(Int)= 0.00045763 Iteration 2 RMS(Cart)= 0.00031339 RMS(Int)= 0.00032415 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00032415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 0.00004 0.00000 0.00013 0.00013 2.03278 R2 2.61752 -0.01127 0.00000 -0.01251 -0.01256 2.60496 R3 2.64288 -0.02177 0.00000 -0.02935 -0.02939 2.61349 R4 4.28551 0.02879 0.00000 0.13110 0.13089 4.41640 R5 4.42884 0.01222 0.00000 0.06881 0.06869 4.49753 R6 3.97373 0.01827 0.00000 0.08580 0.08575 4.05948 R7 4.22181 0.01378 0.00000 0.07524 0.07536 4.29716 R8 2.08171 -0.01858 0.00000 -0.02638 -0.02631 2.05540 R9 2.04076 -0.00459 0.00000 -0.00774 -0.00793 2.03283 R10 4.54692 0.01199 0.00000 0.06297 0.06314 4.61006 R11 4.16352 0.00448 0.00000 -0.00033 0.00050 4.16402 R12 4.44450 0.01129 0.00000 0.04615 0.04606 4.49056 R13 4.13170 0.00461 0.00000 0.02424 0.02390 4.15561 R14 4.07770 0.01367 0.00000 0.06118 0.06063 4.13833 R15 4.24936 0.01282 0.00000 0.06974 0.06991 4.31927 R16 4.35187 0.00339 0.00000 0.01686 0.01676 4.36864 R17 2.03381 -0.00377 0.00000 -0.00468 -0.00461 2.02920 R18 2.03869 -0.00136 0.00000 -0.00456 -0.00457 2.03411 R19 4.17242 0.00414 0.00000 0.01073 0.01152 4.18394 R20 4.31339 0.01091 0.00000 0.05004 0.05015 4.36353 R21 4.15048 0.00390 0.00000 0.03152 0.03142 4.18190 R22 4.42815 0.00889 0.00000 0.04540 0.04520 4.47335 R23 4.42349 0.00849 0.00000 0.03708 0.03692 4.46041 R24 2.03309 0.00103 0.00000 0.00001 0.00001 2.03310 R25 2.60524 -0.00453 0.00000 -0.00712 -0.00728 2.59796 R26 2.63619 -0.01869 0.00000 -0.02208 -0.02196 2.61423 R27 2.04860 -0.01006 0.00000 -0.01095 -0.01100 2.03760 R28 2.06684 -0.01290 0.00000 -0.02054 -0.02087 2.04597 R29 2.02855 -0.00188 0.00000 -0.00244 -0.00234 2.02621 R30 2.07519 -0.01122 0.00000 -0.02216 -0.02220 2.05298 A1 2.06870 0.00074 0.00000 0.00200 0.00175 2.07045 A2 2.05601 0.00066 0.00000 0.00505 0.00495 2.06096 A3 2.13274 -0.00294 0.00000 -0.00798 -0.00773 2.12501 A4 1.81376 -0.00013 0.00000 0.00493 0.00489 1.81865 A5 1.34122 0.00427 0.00000 0.01631 0.01622 1.35744 A6 1.34444 0.00448 0.00000 0.01412 0.01414 1.35858 A7 2.11658 0.00119 0.00000 0.00727 0.00638 2.12296 A8 1.97274 -0.00689 0.00000 -0.03199 -0.03189 1.94085 A9 2.33235 -0.01146 0.00000 -0.04907 -0.04865 2.28370 A10 1.49485 -0.00180 0.00000 -0.01786 -0.01797 1.47688 A11 2.42908 -0.01143 0.00000 -0.04615 -0.04591 2.38317 A12 1.02282 -0.00875 0.00000 -0.03177 -0.03128 0.99153 A13 0.98949 -0.00962 0.00000 -0.02790 -0.02762 0.96187 A14 1.26913 -0.01089 0.00000 -0.03092 -0.03074 1.23838 A15 1.26311 -0.01023 0.00000 -0.03390 -0.03366 1.22945 A16 2.06117 0.00422 0.00000 0.02102 0.02014 2.08131 A17 2.09786 0.00351 0.00000 0.00940 0.00844 2.10630 A18 1.47987 0.00423 0.00000 0.02484 0.02492 1.50478 A19 1.95106 0.00273 0.00000 0.02038 0.02034 1.97139 A20 1.96471 -0.00092 0.00000 0.00938 0.00866 1.97337 A21 1.88433 0.00085 0.00000 0.02126 0.02089 1.90522 A22 1.07523 0.00440 0.00000 0.02495 0.02485 1.10008 A23 1.03374 0.00684 0.00000 0.03303 0.03310 1.06683 A24 1.18062 0.00179 0.00000 0.01522 0.01514 1.19576 A25 1.92155 -0.00312 0.00000 0.00319 0.00280 1.92435 A26 0.93298 -0.00644 0.00000 -0.01396 -0.01398 0.91901 A27 0.96399 -0.00625 0.00000 -0.01287 -0.01317 0.95081 A28 0.82083 -0.00563 0.00000 -0.01253 -0.01271 0.80812 A29 2.07612 0.00546 0.00000 0.01754 0.01684 2.09296 A30 2.07521 0.00728 0.00000 0.01972 0.01888 2.09409 A31 1.83828 0.00375 0.00000 0.02278 0.02270 1.86097 A32 2.01524 -0.00620 0.00000 -0.00503 -0.00591 2.00933 A33 1.24073 0.00282 0.00000 0.01579 0.01554 1.25627 A34 1.19484 0.00512 0.00000 0.02404 0.02391 1.21875 A35 1.19467 0.00261 0.00000 0.01672 0.01647 1.21115 A36 1.95082 -0.00134 0.00000 0.00729 0.00680 1.95762 A37 0.83420 -0.00668 0.00000 -0.01311 -0.01322 0.82098 A38 0.98840 -0.00793 0.00000 -0.02732 -0.02705 0.96135 A39 2.26966 -0.00292 0.00000 -0.00786 -0.00767 2.26199 A40 1.43281 -0.00326 0.00000 -0.02045 -0.02053 1.41228 A41 1.91620 0.00148 0.00000 0.00686 0.00681 1.92301 A42 1.91858 -0.00918 0.00000 -0.02991 -0.02993 1.88865 A43 1.45451 0.00382 0.00000 0.01504 0.01497 1.46949 A44 2.22393 -0.01107 0.00000 -0.04106 -0.04093 2.18300 A45 2.05262 0.00283 0.00000 0.00627 0.00625 2.05887 A46 2.04512 0.00312 0.00000 0.01004 0.00989 2.05501 A47 2.14145 -0.00313 0.00000 -0.00228 -0.00324 2.13820 A48 0.94741 -0.00658 0.00000 -0.01570 -0.01571 0.93171 A49 0.94870 -0.00549 0.00000 -0.01409 -0.01422 0.93448 A50 2.01541 -0.00141 0.00000 0.00832 0.00811 2.02352 A51 1.54482 0.00378 0.00000 0.02204 0.02208 1.56690 A52 0.79916 -0.00437 0.00000 -0.01113 -0.01120 0.78795 A53 2.01815 0.00213 0.00000 0.01706 0.01703 2.03518 A54 1.18958 0.00384 0.00000 0.01768 0.01762 1.20720 A55 1.07450 0.00254 0.00000 0.01695 0.01688 1.09138 A56 1.35877 0.00469 0.00000 0.02108 0.02128 1.38005 A57 1.14642 0.00381 0.00000 0.02214 0.02209 1.16851 A58 1.78132 0.00012 0.00000 0.00862 0.00834 1.78966 A59 2.10138 -0.00019 0.00000 0.00574 0.00512 2.10650 A60 2.09106 0.00605 0.00000 0.01562 0.01479 2.10584 A61 1.97240 -0.00035 0.00000 0.00826 0.00778 1.98018 A62 0.83552 -0.00693 0.00000 -0.01207 -0.01220 0.82332 A63 1.91572 0.00121 0.00000 0.02085 0.02077 1.93649 A64 1.23478 0.00384 0.00000 0.02003 0.01990 1.25468 A65 1.05616 0.00329 0.00000 0.01817 0.01800 1.07416 A66 1.22194 0.00524 0.00000 0.02820 0.02816 1.25010 A67 1.78192 -0.00012 0.00000 0.01146 0.01099 1.79291 A68 2.08897 0.00262 0.00000 0.01329 0.01255 2.10152 A69 2.05194 0.00849 0.00000 0.02662 0.02574 2.07768 A70 1.98256 -0.00375 0.00000 0.00114 -0.00001 1.98255 A71 1.57519 0.00039 0.00000 -0.00361 -0.00363 1.57156 D1 0.37474 -0.00836 0.00000 -0.05064 -0.05109 0.32366 D2 2.89671 0.00321 0.00000 0.02203 0.02219 2.91890 D3 1.55609 0.00084 0.00000 -0.00321 -0.00305 1.55303 D4 1.56962 -0.00123 0.00000 -0.00875 -0.00863 1.56098 D5 -3.08050 0.00117 0.00000 0.00234 0.00203 -3.07847 D6 -0.55853 0.01274 0.00000 0.07501 0.07531 -0.48323 D7 -1.89916 0.01038 0.00000 0.04978 0.05006 -1.84910 D8 -1.88563 0.00831 0.00000 0.04423 0.04448 -1.84114 D9 -1.75302 -0.00258 0.00000 -0.03034 -0.03109 -1.78412 D10 0.76894 0.00900 0.00000 0.04233 0.04218 0.81113 D11 -0.57168 0.00663 0.00000 0.01709 0.01694 -0.55474 D12 -0.55815 0.00456 0.00000 0.01155 0.01136 -0.54679 D13 -1.35714 -0.00769 0.00000 -0.04342 -0.04365 -1.40079 D14 1.16483 0.00388 0.00000 0.02925 0.02963 1.19446 D15 -0.17580 0.00152 0.00000 0.00401 0.00439 -0.17141 D16 -0.16227 -0.00055 0.00000 -0.00153 -0.00119 -0.16346 D17 -0.33003 0.00721 0.00000 0.03926 0.03953 -0.29050 D18 -2.94932 -0.00448 0.00000 -0.02592 -0.02621 -2.97553 D19 -1.66623 0.00126 0.00000 0.00697 0.00699 -1.65925 D20 3.12302 -0.00227 0.00000 -0.01282 -0.01275 3.11027 D21 0.50373 -0.01396 0.00000 -0.07800 -0.07849 0.42523 D22 1.78682 -0.00822 0.00000 -0.04511 -0.04530 1.74152 D23 1.83997 0.00292 0.00000 0.02087 0.02137 1.86133 D24 -0.77933 -0.00878 0.00000 -0.04431 -0.04437 -0.82370 D25 0.50376 -0.00304 0.00000 -0.01142 -0.01118 0.49259 D26 1.46487 0.00663 0.00000 0.03312 0.03323 1.49809 D27 -1.15443 -0.00507 0.00000 -0.03206 -0.03251 -1.18694 D28 0.12866 0.00067 0.00000 0.00084 0.00068 0.12935 D29 -2.39567 -0.00100 0.00000 -0.00344 -0.00333 -2.39900 D30 -3.14093 0.00024 0.00000 0.00069 0.00071 -3.14023 D31 -1.06306 0.00065 0.00000 -0.00633 -0.00617 -1.06924 D32 1.78752 0.00026 0.00000 0.00489 0.00481 1.79233 D33 1.04226 0.00150 0.00000 0.00903 0.00885 1.05111 D34 3.12013 0.00191 0.00000 0.00201 0.00197 3.12210 D35 3.09120 -0.00045 0.00000 0.00103 0.00095 3.09215 D36 2.34594 0.00079 0.00000 0.00516 0.00499 2.35093 D37 -1.85937 0.00120 0.00000 -0.00186 -0.00189 -1.86127 D38 -1.64472 -0.00277 0.00000 -0.00726 -0.00705 -1.65177 D39 -2.38999 -0.00153 0.00000 -0.00312 -0.00301 -2.39299 D40 -0.31212 -0.00112 0.00000 -0.01014 -0.00989 -0.32201 D41 1.50168 0.00095 0.00000 0.00340 0.00337 1.50505 D42 2.50056 0.00002 0.00000 0.00069 0.00070 2.50126 D43 2.05619 -0.00039 0.00000 -0.00425 -0.00433 2.05186 D44 -2.51619 -0.00286 0.00000 -0.01193 -0.01180 -2.52799 D45 -1.51732 -0.00378 0.00000 -0.01465 -0.01448 -1.53179 D46 -1.96168 -0.00420 0.00000 -0.01959 -0.01950 -1.98119 D47 2.74751 0.00199 0.00000 0.00571 0.00556 2.75306 D48 -2.53680 0.00106 0.00000 0.00300 0.00288 -2.53392 D49 -2.98117 0.00064 0.00000 -0.00195 -0.00215 -2.98332 D50 2.90412 0.00136 0.00000 0.01464 0.01427 2.91838 D51 0.84908 -0.00101 0.00000 0.00606 0.00606 0.85515 D52 0.39671 0.00056 0.00000 0.01294 0.01256 0.40927 D53 0.99678 -0.00051 0.00000 0.00407 0.00402 1.00081 D54 1.50602 -0.00375 0.00000 -0.00478 -0.00451 1.50151 D55 -1.97326 0.00209 0.00000 0.00816 0.00842 -1.96485 D56 2.02589 0.00442 0.00000 0.01805 0.01820 2.04409 D57 -1.44271 -0.00188 0.00000 -0.00456 -0.00463 -1.44735 D58 2.55643 0.00044 0.00000 0.00532 0.00515 2.56159 D59 -2.46864 0.00031 0.00000 0.00089 0.00087 -2.46777 D60 1.53051 0.00263 0.00000 0.01077 0.01065 1.54116 D61 -1.12144 0.00306 0.00000 0.02188 0.02152 -1.09992 D62 1.84384 0.00332 0.00000 0.02032 0.02002 1.86385 D63 0.51543 -0.00529 0.00000 -0.01251 -0.01235 0.50308 D64 0.49307 -0.00244 0.00000 -0.00594 -0.00580 0.48726 D65 0.95674 -0.00641 0.00000 -0.01907 -0.01876 0.93798 D66 1.86563 0.00323 0.00000 0.02629 0.02646 1.89209 D67 -0.73740 -0.00825 0.00000 -0.03840 -0.03851 -0.77590 D68 0.11444 -0.00117 0.00000 -0.00203 -0.00225 0.11220 D69 0.09208 0.00167 0.00000 0.00455 0.00431 0.09639 D70 0.55575 -0.00230 0.00000 -0.00858 -0.00865 0.54711 D71 1.46464 0.00735 0.00000 0.03677 0.03657 1.50121 D72 -1.13838 -0.00414 0.00000 -0.02792 -0.02840 -1.16678 D73 -1.69385 -0.00130 0.00000 0.00010 0.00020 -1.69364 D74 -1.71621 0.00154 0.00000 0.00668 0.00675 -1.70946 D75 -1.25254 -0.00243 0.00000 -0.00645 -0.00620 -1.25874 D76 -0.34365 0.00721 0.00000 0.03890 0.03902 -0.30463 D77 -2.94667 -0.00427 0.00000 -0.02579 -0.02595 -2.97262 D78 1.77126 -0.01199 0.00000 -0.05189 -0.05171 1.71955 D79 1.74890 -0.00915 0.00000 -0.04532 -0.04516 1.70373 D80 2.21257 -0.01312 0.00000 -0.05845 -0.05812 2.15445 D81 3.12146 -0.00347 0.00000 -0.01309 -0.01290 3.10856 D82 0.51843 -0.01496 0.00000 -0.07779 -0.07787 0.44057 D83 -0.52683 0.00184 0.00000 0.00681 0.00673 -0.52010 D84 -1.89783 -0.00396 0.00000 -0.03074 -0.03111 -1.92894 D85 0.62979 0.00748 0.00000 0.04045 0.04087 0.67065 D86 1.76322 -0.00253 0.00000 -0.01107 -0.01108 1.75214 D87 0.39222 -0.00833 0.00000 -0.04862 -0.04892 0.34330 D88 2.91984 0.00311 0.00000 0.02257 0.02305 2.94289 D89 -1.70058 0.00808 0.00000 0.04008 0.04010 -1.66048 D90 -3.07159 0.00227 0.00000 0.00253 0.00226 -3.06932 D91 -0.54397 0.01371 0.00000 0.07372 0.07424 -0.46973 D92 1.08050 -0.01100 0.00000 -0.02748 -0.02715 1.05336 D93 0.65128 -0.00247 0.00000 -0.01308 -0.01306 0.63822 D94 -0.63376 -0.00975 0.00000 -0.04807 -0.04874 -0.68250 D95 1.93008 0.00287 0.00000 0.02239 0.02212 1.95219 Item Value Threshold Converged? Maximum Force 0.028789 0.000450 NO RMS Force 0.006810 0.000300 NO Maximum Displacement 0.070304 0.001800 NO RMS Displacement 0.014897 0.001200 NO Predicted change in Energy=-3.296513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051300 -2.186680 -0.287719 2 1 0 0.017746 -2.736424 0.636290 3 6 0 -1.135404 -1.890673 -0.923593 4 1 0 -2.065321 -1.935721 -0.361233 5 1 0 -1.163828 -1.177731 -1.728639 6 6 0 1.268594 -2.073886 -0.934371 7 1 0 2.178310 -2.283891 -0.403920 8 1 0 1.372201 -1.407859 -1.773610 9 6 0 0.061868 0.149991 -0.328976 10 1 0 0.091924 0.820949 -1.169455 11 6 0 1.254617 -0.206195 0.254548 12 1 0 2.187145 -0.063063 -0.267498 13 1 0 1.292678 -0.993487 0.996789 14 6 0 -1.158471 -0.051960 0.290507 15 1 0 -2.071866 0.177577 -0.222028 16 1 0 -1.256076 -0.856891 1.013560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075703 0.000000 3 C 1.378485 2.116196 0.000000 4 H 2.132714 2.444453 1.087669 0.000000 5 H 2.137934 3.068963 1.075729 1.804727 0.000000 6 C 1.382999 2.114368 2.410993 3.385642 2.711205 7 H 2.132399 2.440258 3.377185 4.258104 3.761430 8 H 2.135232 3.067124 2.691416 3.753666 2.546846 9 C 2.337059 3.043859 2.439537 2.979290 2.285659 10 H 3.134476 3.990127 2.986582 3.592514 2.425763 11 C 2.379989 2.842118 3.152409 3.793737 3.275026 12 H 3.011974 3.559492 3.848370 4.647484 3.821837 13 H 2.148183 2.189347 3.223102 3.742751 3.673734 14 C 2.520896 2.951169 2.203505 2.189909 2.311783 15 H 3.178342 3.687084 2.376302 2.117888 2.220646 16 H 2.273961 2.301651 2.199052 1.925827 2.762446 6 7 8 9 10 6 C 0.000000 7 H 1.073808 0.000000 8 H 1.076406 1.814744 0.000000 9 C 2.601600 3.226256 2.496165 0.000000 10 H 3.133670 3.818256 2.640397 1.075868 0.000000 11 C 2.214045 2.367195 2.360349 1.374780 2.105864 12 H 2.309083 2.225032 2.177380 2.136814 2.446416 13 H 2.212966 2.100351 2.802345 2.140113 3.070276 14 C 3.388090 4.074046 3.536006 1.383390 2.111147 15 H 4.090867 4.914866 4.096658 2.136590 2.448169 16 H 3.413132 3.980024 3.870365 2.133821 3.065584 11 12 13 14 15 11 C 0.000000 12 H 1.078252 0.000000 13 H 1.082681 1.806705 0.000000 14 C 2.418279 3.391849 2.719087 0.000000 15 H 3.382291 4.266046 3.765243 1.072226 0.000000 16 H 2.702423 3.758597 2.552467 1.086392 1.806188 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 -0.452438 -0.974682 -0.390948 2 1 0 -0.527585 -1.197000 -1.440741 3 6 0 0.661719 -1.405144 0.297222 4 1 0 1.556869 -1.677080 -0.257559 5 1 0 0.874070 -1.034811 1.284619 6 6 0 -1.591126 -0.546850 0.267104 7 1 0 -2.432949 -0.190028 -0.295990 8 1 0 -1.521663 -0.170660 1.273239 9 6 0 0.478087 1.026095 0.379025 10 1 0 0.616004 1.374997 1.387360 11 6 0 -0.672513 1.392426 -0.278198 12 1 0 -1.525248 1.761293 0.268983 13 1 0 -0.931614 0.944313 -1.229124 14 6 0 1.580027 0.512579 -0.281125 15 1 0 2.435349 0.176109 0.271035 16 1 0 1.434239 -0.013679 -1.220298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7910060 4.2378747 2.6761992 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.0931932850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.457917766 A.U. after 13 cycles Convg = 0.5190D-08 -V/T = 1.9995 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 -0.007658761 -0.132005275 -0.071963243 2 1 -0.000375518 0.002566914 0.001583186 3 6 -0.007134290 0.028139936 0.036922670 4 1 0.003064242 -0.023122335 -0.017976508 5 1 -0.000159040 -0.026607962 -0.017376947 6 6 -0.008744156 0.038884643 0.034595883 7 1 0.001043216 -0.016375071 -0.009478549 8 1 -0.002161449 -0.023608090 -0.013650324 9 6 0.005556208 0.119767530 0.064796819 10 1 -0.000222067 -0.002684583 -0.002876382 11 6 0.005972751 -0.030528431 -0.030081590 12 1 -0.000285513 0.017291205 0.011017364 13 1 0.002496722 0.035610401 0.019202449 14 6 0.009125690 -0.041720008 -0.033956991 15 1 -0.001945652 0.018149181 0.009137235 16 1 0.001427618 0.036241946 0.020104926 ------------------------------------------------------------------- Cartesian Forces: Max 0.132005275 RMS 0.034846877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024729931 RMS 0.005514115 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 --- -0.02837 0.00536 0.00626 0.00815 0.00829 Eigenvalues --- 0.01017 0.01128 0.01185 0.01260 0.01357 Eigenvalues --- 0.01413 0.01627 0.01713 0.01804 0.01985 Eigenvalues --- 0.02115 0.02329 0.02515 0.02809 0.03978 Eigenvalues --- 0.04683 0.04920 0.05413 0.06052 0.06529 Eigenvalues --- 0.06920 0.08348 0.09637 0.18458 0.19663 Eigenvalues --- 0.21413 0.22794 0.25791 0.26750 0.27722 Eigenvalues --- 0.28331 0.31522 0.32126 0.33162 0.37909 Eigenvalues --- 0.39116 0.39172 Eigenvectors required to have negative eigenvalues: R19 R11 R12 D5 D81 1 -0.29810 0.27635 0.16943 0.16918 0.16553 R22 D17 R20 R23 D76 1 -0.16534 0.15278 -0.15012 -0.14799 0.14618 RFO step: Lambda0=4.173952637D-05 Lambda=-6.25264368D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.01439198 RMS(Int)= 0.00042994 Iteration 2 RMS(Cart)= 0.00028450 RMS(Int)= 0.00032670 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00032670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03278 0.00006 0.00000 0.00002 0.00002 2.03281 R2 2.60496 -0.00636 0.00000 -0.00612 -0.00611 2.59885 R3 2.61349 -0.01221 0.00000 -0.01521 -0.01520 2.59829 R4 4.41640 0.02473 0.00000 0.12974 0.12959 4.54599 R5 4.49753 0.01166 0.00000 0.07230 0.07225 4.56978 R6 4.05948 0.01589 0.00000 0.08996 0.09008 4.14955 R7 4.29716 0.01298 0.00000 0.07740 0.07747 4.37463 R8 2.05540 -0.01099 0.00000 -0.01408 -0.01396 2.04143 R9 2.03283 -0.00286 0.00000 -0.00530 -0.00540 2.02743 R10 4.61006 0.01139 0.00000 0.06415 0.06425 4.67431 R11 4.16402 0.00319 0.00000 -0.00693 -0.00622 4.15781 R12 4.49056 0.00955 0.00000 0.04328 0.04314 4.53370 R13 4.15561 0.00440 0.00000 0.02610 0.02572 4.18133 R14 4.13833 0.01167 0.00000 0.06133 0.06084 4.19917 R15 4.31927 0.01201 0.00000 0.07636 0.07650 4.39577 R16 4.36864 0.00324 0.00000 0.01752 0.01745 4.38608 R17 2.02920 -0.00233 0.00000 -0.00287 -0.00279 2.02641 R18 2.03411 -0.00099 0.00000 -0.00355 -0.00353 2.03058 R19 4.18394 0.00318 0.00000 0.00885 0.00945 4.19339 R20 4.36353 0.00925 0.00000 0.05192 0.05196 4.41550 R21 4.18190 0.00445 0.00000 0.03646 0.03630 4.21820 R22 4.47335 0.00791 0.00000 0.04601 0.04578 4.51913 R23 4.46041 0.00705 0.00000 0.03661 0.03651 4.49692 R24 2.03310 0.00057 0.00000 -0.00032 -0.00032 2.03278 R25 2.59796 -0.00218 0.00000 -0.00571 -0.00588 2.59207 R26 2.61423 -0.01093 0.00000 -0.01025 -0.01007 2.60416 R27 2.03760 -0.00587 0.00000 -0.00632 -0.00635 2.03125 R28 2.04597 -0.00779 0.00000 -0.01177 -0.01201 2.03396 R29 2.02621 -0.00116 0.00000 -0.00143 -0.00130 2.02491 R30 2.05298 -0.00694 0.00000 -0.01355 -0.01352 2.03947 A1 2.07045 0.00042 0.00000 0.00186 0.00163 2.07208 A2 2.06096 0.00065 0.00000 0.00535 0.00523 2.06619 A3 2.12501 -0.00195 0.00000 -0.00579 -0.00561 2.11940 A4 1.81865 0.00033 0.00000 0.00648 0.00642 1.82507 A5 1.35744 0.00332 0.00000 0.01562 0.01554 1.37298 A6 1.35858 0.00334 0.00000 0.01268 0.01272 1.37129 A7 2.12296 0.00093 0.00000 0.00507 0.00410 2.12706 A8 1.94085 -0.00576 0.00000 -0.03191 -0.03178 1.90907 A9 2.28370 -0.00915 0.00000 -0.04759 -0.04724 2.23646 A10 1.47688 -0.00240 0.00000 -0.02114 -0.02117 1.45571 A11 2.38317 -0.00925 0.00000 -0.04515 -0.04494 2.33823 A12 0.99153 -0.00646 0.00000 -0.02940 -0.02900 0.96254 A13 0.96187 -0.00682 0.00000 -0.02344 -0.02328 0.93859 A14 1.23838 -0.00759 0.00000 -0.02663 -0.02651 1.21187 A15 1.22945 -0.00746 0.00000 -0.03153 -0.03133 1.19812 A16 2.08131 0.00345 0.00000 0.01872 0.01759 2.09890 A17 2.10630 0.00209 0.00000 0.00747 0.00635 2.11265 A18 1.50478 0.00404 0.00000 0.02594 0.02598 1.53077 A19 1.97139 0.00285 0.00000 0.02183 0.02175 1.99314 A20 1.97337 -0.00006 0.00000 0.01227 0.01145 1.98482 A21 1.90522 0.00179 0.00000 0.02630 0.02589 1.93110 A22 1.10008 0.00402 0.00000 0.02872 0.02860 1.12868 A23 1.06683 0.00592 0.00000 0.03493 0.03494 1.10177 A24 1.19576 0.00191 0.00000 0.01763 0.01761 1.21337 A25 1.92435 -0.00159 0.00000 0.00886 0.00852 1.93287 A26 0.91901 -0.00436 0.00000 -0.01115 -0.01122 0.90779 A27 0.95081 -0.00425 0.00000 -0.00982 -0.01012 0.94069 A28 0.80812 -0.00384 0.00000 -0.00910 -0.00929 0.79883 A29 2.09296 0.00390 0.00000 0.01440 0.01368 2.10664 A30 2.09409 0.00483 0.00000 0.01466 0.01369 2.10778 A31 1.86097 0.00364 0.00000 0.02410 0.02402 1.88499 A32 2.00933 -0.00380 0.00000 0.00004 -0.00082 2.00851 A33 1.25627 0.00258 0.00000 0.01723 0.01700 1.27327 A34 1.21875 0.00440 0.00000 0.02442 0.02434 1.24308 A35 1.21115 0.00251 0.00000 0.01876 0.01856 1.22971 A36 1.95762 -0.00020 0.00000 0.01029 0.00992 1.96754 A37 0.82098 -0.00428 0.00000 -0.01007 -0.01017 0.81080 A38 0.96135 -0.00594 0.00000 -0.02526 -0.02502 0.93634 A39 2.26199 -0.00193 0.00000 -0.00642 -0.00631 2.25568 A40 1.41228 -0.00319 0.00000 -0.02289 -0.02287 1.38941 A41 1.92301 0.00129 0.00000 0.00639 0.00633 1.92934 A42 1.88865 -0.00697 0.00000 -0.02689 -0.02690 1.86175 A43 1.46949 0.00310 0.00000 0.01399 0.01391 1.48339 A44 2.18300 -0.00875 0.00000 -0.03860 -0.03848 2.14452 A45 2.05887 0.00179 0.00000 0.00493 0.00488 2.06375 A46 2.05501 0.00227 0.00000 0.00829 0.00809 2.06310 A47 2.13820 -0.00196 0.00000 -0.00104 -0.00201 2.13619 A48 0.93171 -0.00431 0.00000 -0.01320 -0.01321 0.91849 A49 0.93448 -0.00369 0.00000 -0.01231 -0.01246 0.92202 A50 2.02352 0.00006 0.00000 0.01282 0.01259 2.03611 A51 1.56690 0.00378 0.00000 0.02232 0.02234 1.58925 A52 0.78795 -0.00308 0.00000 -0.00900 -0.00909 0.77887 A53 2.03518 0.00252 0.00000 0.01755 0.01753 2.05271 A54 1.20720 0.00325 0.00000 0.01965 0.01959 1.22680 A55 1.09138 0.00260 0.00000 0.01935 0.01933 1.11071 A56 1.38005 0.00424 0.00000 0.02018 0.02038 1.40043 A57 1.16851 0.00358 0.00000 0.02526 0.02519 1.19370 A58 1.78966 0.00065 0.00000 0.01174 0.01150 1.80116 A59 2.10650 0.00028 0.00000 0.00610 0.00539 2.11189 A60 2.10584 0.00384 0.00000 0.01132 0.01034 2.11619 A61 1.98018 0.00033 0.00000 0.01043 0.00992 1.99010 A62 0.82332 -0.00440 0.00000 -0.00806 -0.00825 0.81507 A63 1.93649 0.00222 0.00000 0.02524 0.02507 1.96156 A64 1.25468 0.00336 0.00000 0.02207 0.02192 1.27660 A65 1.07416 0.00285 0.00000 0.02014 0.02000 1.09416 A66 1.25010 0.00471 0.00000 0.02921 0.02920 1.27930 A67 1.79291 0.00047 0.00000 0.01544 0.01500 1.80791 A68 2.10152 0.00209 0.00000 0.01159 0.01066 2.11218 A69 2.07768 0.00592 0.00000 0.02307 0.02191 2.09959 A70 1.98255 -0.00223 0.00000 0.00462 0.00344 1.98600 A71 1.57156 0.00002 0.00000 -0.00748 -0.00751 1.56405 D1 0.32366 -0.00803 0.00000 -0.05608 -0.05649 0.26717 D2 2.91890 0.00324 0.00000 0.02686 0.02702 2.94592 D3 1.55303 0.00030 0.00000 -0.00340 -0.00325 1.54978 D4 1.56098 -0.00116 0.00000 -0.00786 -0.00774 1.55325 D5 -3.07847 0.00093 0.00000 -0.00084 -0.00122 -3.07969 D6 -0.48323 0.01220 0.00000 0.08210 0.08228 -0.40094 D7 -1.84910 0.00926 0.00000 0.05183 0.05202 -1.79708 D8 -1.84114 0.00780 0.00000 0.04737 0.04753 -1.79361 D9 -1.78412 -0.00383 0.00000 -0.03882 -0.03946 -1.82358 D10 0.81113 0.00744 0.00000 0.04412 0.04404 0.85517 D11 -0.55474 0.00450 0.00000 0.01385 0.01378 -0.54097 D12 -0.54679 0.00304 0.00000 0.00939 0.00928 -0.53751 D13 -1.40079 -0.00710 0.00000 -0.04847 -0.04870 -1.44949 D14 1.19446 0.00417 0.00000 0.03447 0.03480 1.22925 D15 -0.17141 0.00123 0.00000 0.00421 0.00453 -0.16688 D16 -0.16346 -0.00023 0.00000 -0.00025 0.00004 -0.16342 D17 -0.29050 0.00687 0.00000 0.04280 0.04303 -0.24746 D18 -2.97553 -0.00436 0.00000 -0.02939 -0.02962 -3.00516 D19 -1.65925 0.00121 0.00000 0.00729 0.00729 -1.65196 D20 3.11027 -0.00200 0.00000 -0.01165 -0.01154 3.09873 D21 0.42523 -0.01324 0.00000 -0.08384 -0.08419 0.34104 D22 1.74152 -0.00767 0.00000 -0.04716 -0.04729 1.69423 D23 1.86133 0.00339 0.00000 0.02518 0.02560 1.88694 D24 -0.82370 -0.00784 0.00000 -0.04701 -0.04705 -0.87075 D25 0.49259 -0.00227 0.00000 -0.01033 -0.01014 0.48244 D26 1.49809 0.00594 0.00000 0.03493 0.03504 1.53313 D27 -1.18694 -0.00529 0.00000 -0.03726 -0.03762 -1.22456 D28 0.12935 0.00028 0.00000 -0.00058 -0.00071 0.12864 D29 -2.39900 -0.00068 0.00000 -0.00410 -0.00400 -2.40301 D30 -3.14023 0.00016 0.00000 0.00105 0.00107 -3.13916 D31 -1.06924 -0.00009 0.00000 -0.00927 -0.00909 -1.07832 D32 1.79233 0.00061 0.00000 0.00484 0.00474 1.79707 D33 1.05111 0.00144 0.00000 0.01000 0.00981 1.06092 D34 3.12210 0.00119 0.00000 -0.00033 -0.00034 3.12175 D35 3.09215 -0.00027 0.00000 0.00145 0.00141 3.09356 D36 2.35093 0.00057 0.00000 0.00660 0.00648 2.35741 D37 -1.86127 0.00032 0.00000 -0.00372 -0.00367 -1.86494 D38 -1.65177 -0.00183 0.00000 -0.00712 -0.00699 -1.65876 D39 -2.39299 -0.00099 0.00000 -0.00197 -0.00192 -2.39491 D40 -0.32201 -0.00124 0.00000 -0.01230 -0.01207 -0.33408 D41 1.50505 0.00076 0.00000 0.00280 0.00278 1.50783 D42 2.50126 -0.00004 0.00000 0.00130 0.00130 2.50255 D43 2.05186 -0.00058 0.00000 -0.00530 -0.00535 2.04651 D44 -2.52799 -0.00215 0.00000 -0.01069 -0.01065 -2.53864 D45 -1.53179 -0.00296 0.00000 -0.01219 -0.01213 -1.54392 D46 -1.98119 -0.00350 0.00000 -0.01879 -0.01878 -1.99997 D47 2.75306 0.00147 0.00000 0.00398 0.00383 2.75690 D48 -2.53392 0.00067 0.00000 0.00248 0.00235 -2.53157 D49 -2.98332 0.00012 0.00000 -0.00412 -0.00430 -2.98762 D50 2.91838 0.00160 0.00000 0.01733 0.01698 2.93536 D51 0.85515 0.00000 0.00000 0.01016 0.01009 0.86523 D52 0.40927 0.00105 0.00000 0.01556 0.01520 0.42446 D53 1.00081 0.00003 0.00000 0.00632 0.00623 1.00703 D54 1.50151 -0.00209 0.00000 -0.00044 -0.00029 1.50122 D55 -1.96485 0.00179 0.00000 0.00782 0.00803 -1.95681 D56 2.04409 0.00381 0.00000 0.01713 0.01732 2.06141 D57 -1.44735 -0.00132 0.00000 -0.00266 -0.00272 -1.45007 D58 2.56159 0.00070 0.00000 0.00665 0.00656 2.56815 D59 -2.46777 0.00016 0.00000 0.00067 0.00066 -2.46711 D60 1.54116 0.00218 0.00000 0.00998 0.00994 1.55110 D61 -1.09992 0.00300 0.00000 0.02359 0.02321 -1.07671 D62 1.86385 0.00307 0.00000 0.02138 0.02112 1.88498 D63 0.50308 -0.00349 0.00000 -0.01011 -0.01004 0.49304 D64 0.48726 -0.00163 0.00000 -0.00523 -0.00515 0.48211 D65 0.93798 -0.00449 0.00000 -0.01660 -0.01638 0.92160 D66 1.89209 0.00379 0.00000 0.03057 0.03072 1.92281 D67 -0.77590 -0.00724 0.00000 -0.04059 -0.04068 -0.81659 D68 0.11220 -0.00081 0.00000 -0.00240 -0.00259 0.10961 D69 0.09639 0.00105 0.00000 0.00248 0.00230 0.09868 D70 0.54711 -0.00180 0.00000 -0.00889 -0.00893 0.53817 D71 1.50121 0.00647 0.00000 0.03829 0.03818 1.53939 D72 -1.16678 -0.00456 0.00000 -0.03288 -0.03323 -1.20002 D73 -1.69364 -0.00047 0.00000 0.00118 0.00124 -1.69240 D74 -1.70946 0.00139 0.00000 0.00607 0.00612 -1.70333 D75 -1.25874 -0.00146 0.00000 -0.00530 -0.00510 -1.26384 D76 -0.30463 0.00681 0.00000 0.04187 0.04200 -0.26263 D77 -2.97262 -0.00422 0.00000 -0.02929 -0.02941 -3.00203 D78 1.71955 -0.00980 0.00000 -0.05219 -0.05204 1.66751 D79 1.70373 -0.00794 0.00000 -0.04730 -0.04715 1.65658 D80 2.15445 -0.01079 0.00000 -0.05867 -0.05838 2.09607 D81 3.10856 -0.00252 0.00000 -0.01150 -0.01127 3.09729 D82 0.44057 -0.01355 0.00000 -0.08267 -0.08268 0.35788 D83 -0.52010 0.00145 0.00000 0.00698 0.00688 -0.51322 D84 -1.92894 -0.00436 0.00000 -0.03623 -0.03657 -1.96551 D85 0.67065 0.00687 0.00000 0.04596 0.04639 0.71704 D86 1.75214 -0.00202 0.00000 -0.01115 -0.01116 1.74098 D87 0.34330 -0.00782 0.00000 -0.05436 -0.05461 0.28869 D88 2.94289 0.00341 0.00000 0.02783 0.02834 2.97124 D89 -1.66048 0.00723 0.00000 0.04162 0.04162 -1.61886 D90 -3.06932 0.00142 0.00000 -0.00159 -0.00183 -3.07115 D91 -0.46973 0.01265 0.00000 0.08060 0.08113 -0.38860 D92 1.05336 -0.00734 0.00000 -0.02328 -0.02303 1.03032 D93 0.63822 -0.00223 0.00000 -0.01357 -0.01356 0.62466 D94 -0.68250 -0.00872 0.00000 -0.05335 -0.05401 -0.73652 D95 1.95219 0.00286 0.00000 0.02510 0.02496 1.97715 Item Value Threshold Converged? Maximum Force 0.024730 0.000450 NO RMS Force 0.005514 0.000300 NO Maximum Displacement 0.071072 0.001800 NO RMS Displacement 0.014466 0.001200 NO Predicted change in Energy=-2.856658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048989 -2.221969 -0.297058 2 1 0 0.014606 -2.774033 0.625550 3 6 0 -1.134728 -1.895493 -0.916367 4 1 0 -2.068280 -1.964465 -0.377174 5 1 0 -1.158454 -1.200409 -1.733279 6 6 0 1.262172 -2.078299 -0.927968 7 1 0 2.176415 -2.301584 -0.413969 8 1 0 1.365124 -1.432990 -1.780969 9 6 0 0.065380 0.183503 -0.319785 10 1 0 0.095726 0.855884 -1.158901 11 6 0 1.253513 -0.197669 0.249878 12 1 0 2.187213 -0.039679 -0.258690 13 1 0 1.290191 -0.963238 1.005543 14 6 0 -1.151343 -0.051121 0.283203 15 1 0 -2.069311 0.198212 -0.210114 16 1 0 -1.251796 -0.832591 1.020748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.375251 2.114311 0.000000 4 H 2.134374 2.449341 1.080281 0.000000 5 H 2.136407 3.068621 1.072870 1.802938 0.000000 6 C 1.374955 2.110423 2.403888 3.377609 2.697896 7 H 2.132123 2.444836 3.373571 4.258220 3.751602 8 H 2.134641 3.068164 2.685276 3.747182 2.534722 9 C 2.405635 3.105359 2.473538 3.028128 2.326144 10 H 3.196582 4.045633 3.023725 3.639834 2.476130 11 C 2.418224 2.883344 3.153796 3.814325 3.279631 12 H 3.055465 3.602610 3.861590 4.672051 3.836039 13 H 2.195849 2.247330 3.231573 3.767451 3.681474 14 C 2.547564 2.981759 2.200216 2.222106 2.321015 15 H 3.217457 3.724954 2.399133 2.169120 2.259609 16 H 2.314957 2.351415 2.212664 1.975341 2.780048 6 7 8 9 10 6 C 0.000000 7 H 1.072330 0.000000 8 H 1.074539 1.811447 0.000000 9 C 2.630198 3.262054 2.537212 0.000000 10 H 3.165968 3.854062 2.690220 1.075701 0.000000 11 C 2.219045 2.391422 2.379667 1.371667 2.105968 12 H 2.336580 2.267255 2.221370 2.134413 2.446779 13 H 2.232176 2.142796 2.826824 2.138146 3.069327 14 C 3.376602 4.077329 3.535955 1.378063 2.111281 15 H 4.098365 4.931199 4.113849 2.137557 2.453593 16 H 3.416038 3.996121 3.880511 2.136452 3.068816 11 12 13 14 15 11 C 0.000000 12 H 1.074894 0.000000 13 H 1.076323 1.804410 0.000000 14 C 2.409548 3.382268 2.704593 0.000000 15 H 3.377792 4.263443 3.756733 1.071538 0.000000 16 H 2.697024 3.753991 2.545387 1.079240 1.801640 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 -0.526598 -0.982214 -0.382677 2 1 0 -0.619057 -1.211370 -1.429625 3 6 0 0.575686 -1.441434 0.299528 4 1 0 1.440041 -1.799351 -0.240650 5 1 0 0.799295 -1.091909 1.288911 6 6 0 -1.615411 -0.453073 0.269242 7 1 0 -2.448583 -0.064629 -0.282871 8 1 0 -1.530884 -0.094427 1.278629 9 6 0 0.553756 1.030995 0.370253 10 1 0 0.716380 1.381362 1.374210 11 6 0 -0.584333 1.433192 -0.281254 12 1 0 -1.403894 1.873881 0.256807 13 1 0 -0.860078 1.014386 -1.233638 14 6 0 1.600251 0.416573 -0.282733 15 1 0 2.451483 0.053712 0.257572 16 1 0 1.435197 -0.085890 -1.223502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7393399 4.2121338 2.6457857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.4172497514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.486483123 A.U. after 13 cycles Convg = 0.3815D-08 -V/T = 1.9996 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 -0.009067661 -0.115667216 -0.062361347 2 1 -0.000199157 0.002274849 0.001373030 3 6 -0.006137463 0.030283391 0.034153263 4 1 0.000096334 -0.021712606 -0.014357887 5 1 -0.000125613 -0.024082153 -0.017317238 6 6 -0.003645880 0.038461284 0.030949356 7 1 0.001099752 -0.015379696 -0.007662516 8 1 -0.002678863 -0.021148357 -0.012821212 9 6 0.007694000 0.103534822 0.058239924 10 1 -0.000459948 -0.002556544 -0.002439932 11 6 0.005845383 -0.028693639 -0.031200761 12 1 0.001415057 0.016328286 0.009582307 13 1 0.001904668 0.030328777 0.019626332 14 6 0.003521136 -0.039734902 -0.034477871 15 1 -0.001621915 0.016737706 0.007881970 16 1 0.002360171 0.031025998 0.020832582 ------------------------------------------------------------------- Cartesian Forces: Max 0.115667216 RMS 0.031162176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020861572 RMS 0.004641945 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 --- -0.02828 0.00572 0.00625 0.00824 0.00828 Eigenvalues --- 0.01045 0.01142 0.01181 0.01258 0.01361 Eigenvalues --- 0.01412 0.01623 0.01666 0.01799 0.01978 Eigenvalues --- 0.02108 0.02323 0.02507 0.02797 0.03951 Eigenvalues --- 0.04634 0.04891 0.05385 0.06025 0.06484 Eigenvalues --- 0.06880 0.08271 0.09577 0.18395 0.19623 Eigenvalues --- 0.21368 0.22749 0.25730 0.26700 0.27699 Eigenvalues --- 0.28279 0.31492 0.32101 0.33120 0.37864 Eigenvalues --- 0.39115 0.39170 Eigenvectors required to have negative eigenvalues: R19 R11 R12 D5 R22 1 -0.29871 0.27552 0.17064 0.17005 -0.16689 D81 D17 R20 R23 D76 1 0.16541 0.15361 -0.15032 -0.14961 0.14686 RFO step: Lambda0=3.193095365D-05 Lambda=-5.39207806D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.01430016 RMS(Int)= 0.00042669 Iteration 2 RMS(Cart)= 0.00027627 RMS(Int)= 0.00033582 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00033582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03281 0.00002 0.00000 -0.00016 -0.00016 2.03265 R2 2.59885 -0.00348 0.00000 -0.00271 -0.00268 2.59616 R3 2.59829 -0.00720 0.00000 -0.00939 -0.00934 2.58895 R4 4.54599 0.02086 0.00000 0.12588 0.12575 4.67174 R5 4.56978 0.01048 0.00000 0.07258 0.07254 4.64232 R6 4.14955 0.01391 0.00000 0.09397 0.09418 4.24374 R7 4.37463 0.01165 0.00000 0.07830 0.07836 4.45299 R8 2.04143 -0.00673 0.00000 -0.00874 -0.00859 2.03284 R9 2.02743 -0.00178 0.00000 -0.00367 -0.00371 2.02372 R10 4.67431 0.01004 0.00000 0.06241 0.06244 4.73675 R11 4.15781 0.00197 0.00000 -0.01217 -0.01155 4.14626 R12 4.53370 0.00784 0.00000 0.03990 0.03974 4.57345 R13 4.18133 0.00400 0.00000 0.02764 0.02726 4.20859 R14 4.19917 0.00986 0.00000 0.06095 0.06051 4.25968 R15 4.39577 0.01104 0.00000 0.08141 0.08153 4.47730 R16 4.38608 0.00295 0.00000 0.01844 0.01840 4.40449 R17 2.02641 -0.00134 0.00000 -0.00162 -0.00151 2.02490 R18 2.03058 -0.00062 0.00000 -0.00254 -0.00248 2.02810 R19 4.19339 0.00219 0.00000 0.00429 0.00477 4.19816 R20 4.41550 0.00793 0.00000 0.05259 0.05257 4.46807 R21 4.21820 0.00441 0.00000 0.03845 0.03829 4.25649 R22 4.51913 0.00673 0.00000 0.04393 0.04366 4.56279 R23 4.49692 0.00578 0.00000 0.03468 0.03462 4.53154 R24 2.03278 0.00029 0.00000 -0.00045 -0.00045 2.03233 R25 2.59207 -0.00082 0.00000 -0.00393 -0.00410 2.58797 R26 2.60416 -0.00662 0.00000 -0.00553 -0.00532 2.59884 R27 2.03125 -0.00342 0.00000 -0.00383 -0.00383 2.02743 R28 2.03396 -0.00482 0.00000 -0.00734 -0.00750 2.02646 R29 2.02491 -0.00066 0.00000 -0.00070 -0.00056 2.02435 R30 2.03947 -0.00427 0.00000 -0.00869 -0.00861 2.03086 A1 2.07208 0.00027 0.00000 0.00174 0.00152 2.07360 A2 2.06619 0.00056 0.00000 0.00510 0.00496 2.07114 A3 2.11940 -0.00130 0.00000 -0.00447 -0.00435 2.11505 A4 1.82507 0.00051 0.00000 0.00695 0.00689 1.83197 A5 1.37298 0.00259 0.00000 0.01473 0.01467 1.38766 A6 1.37129 0.00257 0.00000 0.01205 0.01209 1.38338 A7 2.12706 0.00058 0.00000 0.00302 0.00201 2.12907 A8 1.90907 -0.00479 0.00000 -0.03102 -0.03090 1.87817 A9 2.23646 -0.00741 0.00000 -0.04605 -0.04575 2.19071 A10 1.45571 -0.00253 0.00000 -0.02315 -0.02314 1.43257 A11 2.33823 -0.00759 0.00000 -0.04523 -0.04507 2.29315 A12 0.96254 -0.00488 0.00000 -0.02740 -0.02706 0.93548 A13 0.93859 -0.00499 0.00000 -0.02124 -0.02114 0.91745 A14 1.21187 -0.00549 0.00000 -0.02426 -0.02420 1.18767 A15 1.19812 -0.00567 0.00000 -0.03043 -0.03026 1.16785 A16 2.09890 0.00261 0.00000 0.01546 0.01413 2.11303 A17 2.11265 0.00124 0.00000 0.00577 0.00450 2.11715 A18 1.53077 0.00366 0.00000 0.02631 0.02633 1.55710 A19 1.99314 0.00273 0.00000 0.02245 0.02236 2.01551 A20 1.98482 0.00042 0.00000 0.01373 0.01278 1.99760 A21 1.93110 0.00225 0.00000 0.02950 0.02912 1.96022 A22 1.12868 0.00377 0.00000 0.03210 0.03199 1.16067 A23 1.10177 0.00518 0.00000 0.03668 0.03670 1.13847 A24 1.21337 0.00195 0.00000 0.01960 0.01964 1.23301 A25 1.93287 -0.00052 0.00000 0.01302 0.01274 1.94561 A26 0.90779 -0.00306 0.00000 -0.00979 -0.00990 0.89789 A27 0.94069 -0.00301 0.00000 -0.00881 -0.00911 0.93158 A28 0.79883 -0.00262 0.00000 -0.00694 -0.00713 0.79170 A29 2.10664 0.00279 0.00000 0.01187 0.01108 2.11772 A30 2.10778 0.00312 0.00000 0.01042 0.00931 2.11709 A31 1.88499 0.00346 0.00000 0.02582 0.02575 1.91074 A32 2.00851 -0.00228 0.00000 0.00342 0.00251 2.01102 A33 1.27327 0.00233 0.00000 0.01855 0.01835 1.29162 A34 1.24308 0.00377 0.00000 0.02483 0.02479 1.26787 A35 1.22971 0.00241 0.00000 0.02080 0.02065 1.25035 A36 1.96754 0.00046 0.00000 0.01281 0.01251 1.98005 A37 0.81080 -0.00283 0.00000 -0.00832 -0.00844 0.80237 A38 0.93634 -0.00450 0.00000 -0.02355 -0.02335 0.91299 A39 2.25568 -0.00135 0.00000 -0.00611 -0.00605 2.24963 A40 1.38941 -0.00293 0.00000 -0.02363 -0.02359 1.36582 A41 1.92934 0.00103 0.00000 0.00541 0.00534 1.93468 A42 1.86175 -0.00536 0.00000 -0.02474 -0.02475 1.83700 A43 1.48339 0.00242 0.00000 0.01243 0.01235 1.49574 A44 2.14452 -0.00696 0.00000 -0.03674 -0.03663 2.10789 A45 2.06375 0.00120 0.00000 0.00398 0.00391 2.06766 A46 2.06310 0.00159 0.00000 0.00644 0.00622 2.06932 A47 2.13619 -0.00132 0.00000 -0.00043 -0.00140 2.13480 A48 0.91849 -0.00298 0.00000 -0.01188 -0.01191 0.90659 A49 0.92202 -0.00266 0.00000 -0.01161 -0.01178 0.91025 A50 2.03611 0.00085 0.00000 0.01649 0.01626 2.05237 A51 1.58925 0.00339 0.00000 0.02171 0.02172 1.61097 A52 0.77887 -0.00213 0.00000 -0.00711 -0.00723 0.77164 A53 2.05271 0.00244 0.00000 0.01734 0.01732 2.07003 A54 1.22680 0.00291 0.00000 0.02222 0.02218 1.24897 A55 1.11071 0.00257 0.00000 0.02166 0.02169 1.13240 A56 1.40043 0.00356 0.00000 0.01890 0.01909 1.41952 A57 1.19370 0.00344 0.00000 0.02852 0.02846 1.22216 A58 1.80116 0.00107 0.00000 0.01512 0.01491 1.81607 A59 2.11189 0.00039 0.00000 0.00592 0.00513 2.11702 A60 2.11619 0.00238 0.00000 0.00768 0.00658 2.12276 A61 1.99010 0.00067 0.00000 0.01172 0.01113 2.00123 A62 0.81507 -0.00290 0.00000 -0.00625 -0.00647 0.80860 A63 1.96156 0.00258 0.00000 0.02717 0.02696 1.98852 A64 1.27660 0.00301 0.00000 0.02386 0.02372 1.30032 A65 1.09416 0.00260 0.00000 0.02235 0.02226 1.11642 A66 1.27930 0.00415 0.00000 0.02940 0.02942 1.30872 A67 1.80791 0.00092 0.00000 0.01872 0.01830 1.82621 A68 2.11218 0.00158 0.00000 0.00944 0.00837 2.12055 A69 2.09959 0.00410 0.00000 0.01908 0.01767 2.11725 A70 1.98600 -0.00127 0.00000 0.00668 0.00548 1.99147 A71 1.56405 -0.00035 0.00000 -0.01075 -0.01078 1.55327 D1 0.26717 -0.00755 0.00000 -0.06016 -0.06051 0.20666 D2 2.94592 0.00328 0.00000 0.03130 0.03144 2.97735 D3 1.54978 0.00008 0.00000 -0.00295 -0.00280 1.54699 D4 1.55325 -0.00097 0.00000 -0.00650 -0.00637 1.54688 D5 -3.07969 0.00052 0.00000 -0.00357 -0.00394 -3.08363 D6 -0.40094 0.01136 0.00000 0.08789 0.08800 -0.31294 D7 -1.79708 0.00816 0.00000 0.05365 0.05377 -1.74330 D8 -1.79361 0.00711 0.00000 0.05010 0.05020 -1.74341 D9 -1.82358 -0.00444 0.00000 -0.04496 -0.04548 -1.86906 D10 0.85517 0.00640 0.00000 0.04650 0.04647 0.90163 D11 -0.54097 0.00320 0.00000 0.01226 0.01223 -0.52873 D12 -0.53751 0.00215 0.00000 0.00871 0.00866 -0.52884 D13 -1.44949 -0.00655 0.00000 -0.05203 -0.05226 -1.50175 D14 1.22925 0.00429 0.00000 0.03943 0.03969 1.26894 D15 -0.16688 0.00108 0.00000 0.00519 0.00545 -0.16143 D16 -0.16342 0.00004 0.00000 0.00164 0.00188 -0.16153 D17 -0.24746 0.00645 0.00000 0.04692 0.04713 -0.20034 D18 -3.00516 -0.00418 0.00000 -0.03249 -0.03266 -3.03782 D19 -1.65196 0.00115 0.00000 0.00806 0.00804 -1.64392 D20 3.09873 -0.00157 0.00000 -0.00911 -0.00897 3.08975 D21 0.34104 -0.01220 0.00000 -0.08852 -0.08877 0.25227 D22 1.69423 -0.00687 0.00000 -0.04797 -0.04806 1.64617 D23 1.88694 0.00362 0.00000 0.02969 0.03006 1.91700 D24 -0.87075 -0.00700 0.00000 -0.04971 -0.04973 -0.92048 D25 0.48244 -0.00167 0.00000 -0.00917 -0.00902 0.47342 D26 1.53313 0.00537 0.00000 0.03733 0.03745 1.57058 D27 -1.22456 -0.00525 0.00000 -0.04208 -0.04234 -1.26690 D28 0.12864 0.00008 0.00000 -0.00153 -0.00164 0.12699 D29 -2.40301 -0.00054 0.00000 -0.00479 -0.00470 -2.40771 D30 -3.13916 0.00012 0.00000 0.00121 0.00123 -3.13793 D31 -1.07832 -0.00053 0.00000 -0.01130 -0.01111 -1.08943 D32 1.79707 0.00068 0.00000 0.00480 0.00472 1.80179 D33 1.06092 0.00134 0.00000 0.01080 0.01065 1.07157 D34 3.12175 0.00069 0.00000 -0.00171 -0.00169 3.12007 D35 3.09356 -0.00014 0.00000 0.00163 0.00161 3.09517 D36 2.35741 0.00052 0.00000 0.00763 0.00754 2.36495 D37 -1.86494 -0.00013 0.00000 -0.00488 -0.00480 -1.86974 D38 -1.65876 -0.00135 0.00000 -0.00771 -0.00762 -1.66639 D39 -2.39491 -0.00069 0.00000 -0.00171 -0.00169 -2.39660 D40 -0.33408 -0.00134 0.00000 -0.01422 -0.01403 -0.34811 D41 1.50783 0.00052 0.00000 0.00175 0.00173 1.50956 D42 2.50255 0.00003 0.00000 0.00204 0.00203 2.50458 D43 2.04651 -0.00067 0.00000 -0.00607 -0.00610 2.04040 D44 -2.53864 -0.00173 0.00000 -0.01042 -0.01044 -2.54908 D45 -1.54392 -0.00222 0.00000 -0.01013 -0.01014 -1.55406 D46 -1.99997 -0.00292 0.00000 -0.01824 -0.01827 -2.01824 D47 2.75690 0.00102 0.00000 0.00245 0.00231 2.75921 D48 -2.53157 0.00053 0.00000 0.00274 0.00261 -2.52896 D49 -2.98762 -0.00017 0.00000 -0.00537 -0.00552 -2.99314 D50 2.93536 0.00174 0.00000 0.01966 0.01932 2.95468 D51 0.86523 0.00065 0.00000 0.01388 0.01376 0.87900 D52 0.42446 0.00130 0.00000 0.01756 0.01721 0.44167 D53 1.00703 0.00044 0.00000 0.00893 0.00881 1.01584 D54 1.50122 -0.00098 0.00000 0.00353 0.00362 1.50484 D55 -1.95681 0.00147 0.00000 0.00684 0.00701 -1.94980 D56 2.06141 0.00317 0.00000 0.01618 0.01636 2.07777 D57 -1.45007 -0.00085 0.00000 -0.00097 -0.00103 -1.45110 D58 2.56815 0.00085 0.00000 0.00837 0.00832 2.57647 D59 -2.46711 0.00007 0.00000 0.00042 0.00040 -2.46671 D60 1.55110 0.00177 0.00000 0.00977 0.00976 1.56086 D61 -1.07671 0.00276 0.00000 0.02398 0.02361 -1.05309 D62 1.88498 0.00279 0.00000 0.02195 0.02174 1.90672 D63 0.49304 -0.00245 0.00000 -0.00917 -0.00916 0.48388 D64 0.48211 -0.00120 0.00000 -0.00561 -0.00559 0.47652 D65 0.92160 -0.00327 0.00000 -0.01522 -0.01508 0.90652 D66 1.92281 0.00392 0.00000 0.03414 0.03427 1.95709 D67 -0.81659 -0.00643 0.00000 -0.04347 -0.04353 -0.86012 D68 0.10961 -0.00069 0.00000 -0.00351 -0.00367 0.10594 D69 0.09868 0.00056 0.00000 0.00005 -0.00010 0.09859 D70 0.53817 -0.00151 0.00000 -0.00956 -0.00959 0.52858 D71 1.53939 0.00569 0.00000 0.03980 0.03976 1.57915 D72 -1.20002 -0.00467 0.00000 -0.03781 -0.03804 -1.23806 D73 -1.69240 -0.00008 0.00000 0.00201 0.00203 -1.69037 D74 -1.70333 0.00117 0.00000 0.00557 0.00560 -1.69773 D75 -1.26384 -0.00090 0.00000 -0.00404 -0.00389 -1.26774 D76 -0.26263 0.00629 0.00000 0.04532 0.04546 -0.21717 D77 -3.00203 -0.00406 0.00000 -0.03229 -0.03234 -3.03437 D78 1.66751 -0.00816 0.00000 -0.05220 -0.05210 1.61541 D79 1.65658 -0.00692 0.00000 -0.04865 -0.04853 1.60805 D80 2.09607 -0.00898 0.00000 -0.05825 -0.05803 2.03805 D81 3.09729 -0.00179 0.00000 -0.00889 -0.00867 3.08862 D82 0.35788 -0.01214 0.00000 -0.08650 -0.08648 0.27141 D83 -0.51322 0.00117 0.00000 0.00754 0.00745 -0.50577 D84 -1.96551 -0.00447 0.00000 -0.03984 -0.04013 -2.00563 D85 0.71704 0.00640 0.00000 0.05120 0.05159 0.76863 D86 1.74098 -0.00166 0.00000 -0.01102 -0.01102 1.72996 D87 0.28869 -0.00730 0.00000 -0.05840 -0.05859 0.23009 D88 2.97124 0.00357 0.00000 0.03264 0.03312 3.00436 D89 -1.61886 0.00637 0.00000 0.04288 0.04289 -1.57598 D90 -3.07115 0.00073 0.00000 -0.00450 -0.00469 -3.07584 D91 -0.38860 0.01160 0.00000 0.08654 0.08702 -0.30158 D92 1.03032 -0.00515 0.00000 -0.02169 -0.02147 1.00886 D93 0.62466 -0.00195 0.00000 -0.01389 -0.01390 0.61077 D94 -0.73652 -0.00792 0.00000 -0.05827 -0.05888 -0.79540 D95 1.97715 0.00280 0.00000 0.02699 0.02696 2.00411 Item Value Threshold Converged? Maximum Force 0.020862 0.000450 NO RMS Force 0.004642 0.000300 NO Maximum Displacement 0.070717 0.001800 NO RMS Displacement 0.014353 0.001200 NO Predicted change in Energy=-2.534601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045964 -2.256479 -0.306054 2 1 0 0.010899 -2.811455 0.614681 3 6 0 -1.135604 -1.898994 -0.908973 4 1 0 -2.073942 -1.994564 -0.391682 5 1 0 -1.154242 -1.223713 -1.739926 6 6 0 1.257152 -2.080552 -0.921693 7 1 0 2.175339 -2.319400 -0.423635 8 1 0 1.356293 -1.456303 -1.789046 9 6 0 0.069941 0.215578 -0.310477 10 1 0 0.100408 0.889081 -1.148381 11 6 0 1.254443 -0.189779 0.244643 12 1 0 2.190398 -0.014670 -0.249698 13 1 0 1.288340 -0.933434 1.016507 14 6 0 -1.145644 -0.051520 0.274597 15 1 0 -2.066907 0.219383 -0.200211 16 1 0 -1.247421 -0.809122 1.029998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075631 0.000000 3 C 1.373831 2.113901 0.000000 4 H 2.137741 2.454922 1.075733 0.000000 5 H 2.136139 3.069634 1.070904 1.804944 0.000000 6 C 1.370014 2.108984 2.399668 3.374092 2.686726 7 H 2.133546 2.450513 3.372631 4.261799 3.744230 8 H 2.134598 3.069923 2.679563 3.742842 2.521764 9 C 2.472178 3.165807 2.506582 3.080188 2.369285 10 H 3.256844 4.100045 3.059151 3.689960 2.527444 11 C 2.456611 2.925152 3.156671 3.839311 3.287750 12 H 3.102818 3.649571 3.879125 4.703694 3.856058 13 H 2.245688 2.306573 3.242728 3.796569 3.694373 14 C 2.572728 3.011725 2.194105 2.254126 2.330754 15 H 3.256581 3.763949 2.420163 2.222222 2.299176 16 H 2.356421 2.401082 2.227090 2.027210 2.802329 6 7 8 9 10 6 C 0.000000 7 H 1.071530 0.000000 8 H 1.073227 1.811110 0.000000 9 C 2.656176 3.297214 2.576054 0.000000 10 H 3.195022 3.889080 2.736517 1.075461 0.000000 11 C 2.221569 2.414525 2.397988 1.369495 2.106240 12 H 2.364401 2.311333 2.267957 2.133786 2.447949 13 H 2.252437 2.186704 2.854670 2.136729 3.069118 14 C 3.364745 4.081633 3.534363 1.375245 2.112402 15 H 4.106045 4.948938 4.129240 2.139695 2.458613 16 H 3.420310 4.013635 3.891681 2.140637 3.073414 11 12 13 14 15 11 C 0.000000 12 H 1.072869 0.000000 13 H 1.072356 1.805855 0.000000 14 C 2.404252 3.377190 2.693042 0.000000 15 H 3.375896 4.264021 3.750610 1.071241 0.000000 16 H 2.694382 3.753315 2.538842 1.074686 1.800776 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 -0.610417 -0.978461 -0.374827 2 1 0 -0.723464 -1.211937 -1.418709 3 6 0 0.476988 -1.476673 0.301002 4 1 0 1.299752 -1.926645 -0.226051 5 1 0 0.711058 -1.152489 1.294456 6 6 0 -1.637357 -0.342181 0.271301 7 1 0 -2.457786 0.083792 -0.270567 8 1 0 -1.534526 -0.005075 1.285008 9 6 0 0.638798 1.023961 0.360993 10 1 0 0.829443 1.371309 1.360803 11 6 0 -0.483077 1.473141 -0.283329 12 1 0 -1.259412 1.991673 0.245326 13 1 0 -0.774300 1.087180 -1.240497 14 6 0 1.617873 0.304195 -0.282938 15 1 0 2.460967 -0.091751 0.246191 16 1 0 1.431423 -0.169950 -1.229180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6974188 4.1761682 2.6147311 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.6518450709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.511869242 A.U. after 13 cycles Convg = 0.9782D-08 -V/T = 1.9998 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 -0.009420009 -0.100028650 -0.054532392 2 1 -0.000041539 0.001920580 0.001149494 3 6 -0.005179889 0.031370238 0.031953638 4 1 -0.001446045 -0.020081360 -0.011906226 5 1 -0.000278070 -0.021867437 -0.016615149 6 6 -0.000831875 0.036889634 0.027921376 7 1 0.000891382 -0.014104182 -0.006330907 8 1 -0.002782855 -0.018866415 -0.011613524 9 6 0.008682965 0.088521806 0.052279793 10 1 -0.000670398 -0.002345824 -0.002101969 11 6 0.005409191 -0.026950031 -0.031011786 12 1 0.002219440 0.015071095 0.008586269 13 1 0.001662241 0.026198371 0.018970234 14 6 -0.000040492 -0.037916663 -0.034041419 15 1 -0.001151266 0.015084795 0.006845841 16 1 0.002977218 0.027104044 0.020446725 ------------------------------------------------------------------- Cartesian Forces: Max 0.100028650 RMS 0.027781542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017300583 RMS 0.003963329 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 --- -0.02820 0.00585 0.00624 0.00822 0.00828 Eigenvalues --- 0.01054 0.01146 0.01178 0.01254 0.01361 Eigenvalues --- 0.01408 0.01597 0.01635 0.01795 0.01971 Eigenvalues --- 0.02099 0.02316 0.02495 0.02782 0.03920 Eigenvalues --- 0.04580 0.04846 0.05346 0.05986 0.06414 Eigenvalues --- 0.06823 0.08152 0.09491 0.18305 0.19561 Eigenvalues --- 0.21302 0.22678 0.25640 0.26629 0.27664 Eigenvalues --- 0.28210 0.31447 0.32065 0.33055 0.37776 Eigenvalues --- 0.39114 0.39168 Eigenvectors required to have negative eigenvalues: R19 R11 R12 D5 R22 1 0.29948 -0.27557 -0.17160 -0.17057 0.16881 D81 D17 R23 R20 D76 1 -0.16515 -0.15350 0.15123 0.15120 -0.14671 RFO step: Lambda0=6.467283153D-06 Lambda=-4.66946021D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.01428478 RMS(Int)= 0.00043729 Iteration 2 RMS(Cart)= 0.00027876 RMS(Int)= 0.00035034 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 -0.00001 0.00000 -0.00027 -0.00027 2.03237 R2 2.59616 -0.00168 0.00000 -0.00141 -0.00140 2.59476 R3 2.58895 -0.00407 0.00000 -0.00422 -0.00409 2.58486 R4 4.67174 0.01730 0.00000 0.12089 0.12076 4.79250 R5 4.64232 0.00914 0.00000 0.07093 0.07089 4.71322 R6 4.24374 0.01221 0.00000 0.09833 0.09862 4.34236 R7 4.45299 0.01024 0.00000 0.07893 0.07901 4.53200 R8 2.03284 -0.00398 0.00000 -0.00507 -0.00491 2.02793 R9 2.02372 -0.00109 0.00000 -0.00250 -0.00250 2.02121 R10 4.73675 0.00854 0.00000 0.06018 0.06015 4.79691 R11 4.14626 0.00087 0.00000 -0.01538 -0.01487 4.13139 R12 4.57345 0.00624 0.00000 0.03707 0.03689 4.61033 R13 4.20859 0.00356 0.00000 0.03014 0.02980 4.23839 R14 4.25968 0.00823 0.00000 0.06101 0.06063 4.32031 R15 4.47730 0.01003 0.00000 0.08599 0.08610 4.56340 R16 4.40449 0.00264 0.00000 0.02044 0.02042 4.42491 R17 2.02490 -0.00074 0.00000 -0.00080 -0.00065 2.02425 R18 2.02810 -0.00039 0.00000 -0.00174 -0.00163 2.02647 R19 4.19816 0.00131 0.00000 -0.00394 -0.00357 4.19458 R20 4.46807 0.00674 0.00000 0.05107 0.05100 4.51907 R21 4.25649 0.00415 0.00000 0.03839 0.03821 4.29470 R22 4.56279 0.00556 0.00000 0.03930 0.03899 4.60178 R23 4.53154 0.00468 0.00000 0.03064 0.03064 4.56218 R24 2.03233 0.00015 0.00000 -0.00045 -0.00045 2.03188 R25 2.58797 -0.00009 0.00000 -0.00170 -0.00186 2.58611 R26 2.59884 -0.00378 0.00000 -0.00301 -0.00282 2.59602 R27 2.02743 -0.00191 0.00000 -0.00231 -0.00227 2.02516 R28 2.02646 -0.00293 0.00000 -0.00448 -0.00456 2.02190 R29 2.02435 -0.00034 0.00000 -0.00018 -0.00002 2.02433 R30 2.03086 -0.00259 0.00000 -0.00557 -0.00545 2.02541 A1 2.07360 0.00016 0.00000 0.00176 0.00156 2.07516 A2 2.07114 0.00046 0.00000 0.00448 0.00432 2.07546 A3 2.11505 -0.00086 0.00000 -0.00332 -0.00324 2.11181 A4 1.83197 0.00057 0.00000 0.00711 0.00705 1.83902 A5 1.38766 0.00204 0.00000 0.01384 0.01381 1.40147 A6 1.38338 0.00199 0.00000 0.01196 0.01200 1.39538 A7 2.12907 0.00028 0.00000 0.00103 -0.00002 2.12905 A8 1.87817 -0.00394 0.00000 -0.02929 -0.02921 1.84896 A9 2.19071 -0.00601 0.00000 -0.04389 -0.04366 2.14704 A10 1.43257 -0.00249 0.00000 -0.02541 -0.02539 1.40718 A11 2.29315 -0.00626 0.00000 -0.04658 -0.04647 2.24669 A12 0.93548 -0.00373 0.00000 -0.02547 -0.02520 0.91028 A13 0.91745 -0.00369 0.00000 -0.01991 -0.01987 0.89758 A14 1.18767 -0.00401 0.00000 -0.02254 -0.02253 1.16514 A15 1.16785 -0.00437 0.00000 -0.02966 -0.02954 1.13831 A16 2.11303 0.00185 0.00000 0.01159 0.01014 2.12317 A17 2.11715 0.00063 0.00000 0.00395 0.00256 2.11971 A18 1.55710 0.00323 0.00000 0.02608 0.02610 1.58320 A19 2.01551 0.00251 0.00000 0.02234 0.02226 2.03777 A20 1.99760 0.00066 0.00000 0.01392 0.01284 2.01045 A21 1.96022 0.00250 0.00000 0.03159 0.03125 1.99147 A22 1.16067 0.00354 0.00000 0.03484 0.03477 1.19544 A23 1.13847 0.00456 0.00000 0.03813 0.03821 1.17668 A24 1.23301 0.00196 0.00000 0.02133 0.02142 1.25443 A25 1.94561 0.00025 0.00000 0.01618 0.01595 1.96156 A26 0.89789 -0.00214 0.00000 -0.00912 -0.00925 0.88864 A27 0.93158 -0.00214 0.00000 -0.00872 -0.00904 0.92254 A28 0.79170 -0.00177 0.00000 -0.00562 -0.00581 0.78589 A29 2.11772 0.00192 0.00000 0.00936 0.00843 2.12615 A30 2.11709 0.00187 0.00000 0.00656 0.00529 2.12238 A31 1.91074 0.00319 0.00000 0.02805 0.02798 1.93872 A32 2.01102 -0.00125 0.00000 0.00596 0.00493 2.01595 A33 1.29162 0.00211 0.00000 0.02030 0.02013 1.31175 A34 1.26787 0.00323 0.00000 0.02560 0.02561 1.29349 A35 1.25035 0.00229 0.00000 0.02313 0.02305 1.27340 A36 1.98005 0.00087 0.00000 0.01575 0.01551 1.99555 A37 0.80237 -0.00189 0.00000 -0.00689 -0.00703 0.79534 A38 0.91299 -0.00342 0.00000 -0.02230 -0.02214 0.89085 A39 2.24963 -0.00099 0.00000 -0.00607 -0.00606 2.24357 A40 1.36582 -0.00264 0.00000 -0.02372 -0.02368 1.34214 A41 1.93468 0.00078 0.00000 0.00453 0.00445 1.93913 A42 1.83700 -0.00409 0.00000 -0.02339 -0.02339 1.81361 A43 1.49574 0.00185 0.00000 0.01114 0.01105 1.50679 A44 2.10789 -0.00550 0.00000 -0.03558 -0.03549 2.07240 A45 2.06766 0.00078 0.00000 0.00310 0.00301 2.07067 A46 2.06932 0.00107 0.00000 0.00476 0.00454 2.07386 A47 2.13480 -0.00090 0.00000 -0.00025 -0.00121 2.13358 A48 0.90659 -0.00209 0.00000 -0.01036 -0.01041 0.89617 A49 0.91025 -0.00197 0.00000 -0.01056 -0.01076 0.89948 A50 2.05237 0.00133 0.00000 0.02095 0.02072 2.07309 A51 1.61097 0.00290 0.00000 0.02124 0.02124 1.63221 A52 0.77164 -0.00147 0.00000 -0.00524 -0.00538 0.76626 A53 2.07003 0.00220 0.00000 0.01744 0.01740 2.08743 A54 1.24897 0.00267 0.00000 0.02539 0.02539 1.27436 A55 1.13240 0.00249 0.00000 0.02449 0.02459 1.15699 A56 1.41952 0.00290 0.00000 0.01794 0.01813 1.43765 A57 1.22216 0.00327 0.00000 0.03207 0.03202 1.25418 A58 1.81607 0.00136 0.00000 0.01939 0.01920 1.83527 A59 2.11702 0.00037 0.00000 0.00539 0.00444 2.12146 A60 2.12276 0.00134 0.00000 0.00446 0.00321 2.12597 A61 2.00123 0.00081 0.00000 0.01249 0.01173 2.01296 A62 0.80860 -0.00191 0.00000 -0.00544 -0.00569 0.80291 A63 1.98852 0.00264 0.00000 0.02790 0.02767 2.01619 A64 1.30032 0.00271 0.00000 0.02512 0.02502 1.32534 A65 1.11642 0.00244 0.00000 0.02463 0.02461 1.14103 A66 1.30872 0.00360 0.00000 0.02909 0.02913 1.33786 A67 1.82621 0.00127 0.00000 0.02144 0.02108 1.84729 A68 2.12055 0.00109 0.00000 0.00685 0.00569 2.12623 A69 2.11725 0.00271 0.00000 0.01461 0.01297 2.13022 A70 1.99147 -0.00061 0.00000 0.00782 0.00661 1.99808 A71 1.55327 -0.00067 0.00000 -0.01370 -0.01376 1.53951 D1 0.20666 -0.00699 0.00000 -0.06241 -0.06268 0.14399 D2 2.97735 0.00329 0.00000 0.03552 0.03561 3.01297 D3 1.54699 -0.00003 0.00000 -0.00187 -0.00175 1.54524 D4 1.54688 -0.00076 0.00000 -0.00460 -0.00448 1.54240 D5 -3.08363 0.00013 0.00000 -0.00468 -0.00501 -3.08864 D6 -0.31294 0.01040 0.00000 0.09325 0.09328 -0.21966 D7 -1.74330 0.00708 0.00000 0.05586 0.05591 -1.68739 D8 -1.74341 0.00636 0.00000 0.05313 0.05318 -1.69023 D9 -1.86906 -0.00467 0.00000 -0.04944 -0.04980 -1.91886 D10 0.90163 0.00560 0.00000 0.04849 0.04848 0.95012 D11 -0.52873 0.00228 0.00000 0.01109 0.01112 -0.51761 D12 -0.52884 0.00156 0.00000 0.00837 0.00839 -0.52045 D13 -1.50175 -0.00602 0.00000 -0.05437 -0.05455 -1.55630 D14 1.26894 0.00426 0.00000 0.04356 0.04374 1.31268 D15 -0.16143 0.00094 0.00000 0.00617 0.00637 -0.15505 D16 -0.16153 0.00021 0.00000 0.00344 0.00364 -0.15789 D17 -0.20034 0.00595 0.00000 0.05228 0.05245 -0.14788 D18 -3.03782 -0.00392 0.00000 -0.03559 -0.03571 -3.07353 D19 -1.64392 0.00106 0.00000 0.00930 0.00925 -1.63467 D20 3.08975 -0.00113 0.00000 -0.00514 -0.00499 3.08476 D21 0.25227 -0.01100 0.00000 -0.09301 -0.09316 0.15911 D22 1.64617 -0.00602 0.00000 -0.04813 -0.04820 1.59797 D23 1.91700 0.00365 0.00000 0.03511 0.03543 1.95244 D24 -0.92048 -0.00621 0.00000 -0.05276 -0.05273 -0.97321 D25 0.47342 -0.00123 0.00000 -0.00787 -0.00777 0.46565 D26 1.57058 0.00483 0.00000 0.04071 0.04084 1.61142 D27 -1.26690 -0.00503 0.00000 -0.04716 -0.04733 -1.31423 D28 0.12699 -0.00005 0.00000 -0.00227 -0.00237 0.12462 D29 -2.40771 -0.00046 0.00000 -0.00571 -0.00562 -2.41334 D30 -3.13793 0.00010 0.00000 0.00097 0.00100 -3.13693 D31 -1.08943 -0.00080 0.00000 -0.01296 -0.01277 -1.10220 D32 1.80179 0.00068 0.00000 0.00518 0.00511 1.80690 D33 1.07157 0.00124 0.00000 0.01186 0.01173 1.08331 D34 3.12007 0.00034 0.00000 -0.00207 -0.00203 3.11804 D35 3.09517 -0.00004 0.00000 0.00158 0.00157 3.09674 D36 2.36495 0.00052 0.00000 0.00826 0.00819 2.37314 D37 -1.86974 -0.00038 0.00000 -0.00567 -0.00557 -1.87531 D38 -1.66639 -0.00103 0.00000 -0.00863 -0.00857 -1.67495 D39 -2.39660 -0.00047 0.00000 -0.00195 -0.00195 -2.39855 D40 -0.34811 -0.00137 0.00000 -0.01588 -0.01571 -0.36382 D41 1.50956 0.00032 0.00000 0.00042 0.00040 1.50997 D42 2.50458 0.00008 0.00000 0.00228 0.00225 2.50683 D43 2.04040 -0.00070 0.00000 -0.00697 -0.00697 2.03343 D44 -2.54908 -0.00143 0.00000 -0.01015 -0.01023 -2.55931 D45 -1.55406 -0.00167 0.00000 -0.00829 -0.00838 -1.56245 D46 -2.01824 -0.00245 0.00000 -0.01754 -0.01760 -2.03584 D47 2.75921 0.00067 0.00000 0.00121 0.00108 2.76029 D48 -2.52896 0.00043 0.00000 0.00307 0.00293 -2.52603 D49 -2.99314 -0.00035 0.00000 -0.00618 -0.00629 -2.99943 D50 2.95468 0.00181 0.00000 0.02173 0.02140 2.97608 D51 0.87900 0.00108 0.00000 0.01744 0.01728 0.89628 D52 0.44167 0.00145 0.00000 0.01922 0.01888 0.46055 D53 1.01584 0.00073 0.00000 0.01160 0.01147 1.02731 D54 1.50484 -0.00022 0.00000 0.00729 0.00733 1.51217 D55 -1.94980 0.00115 0.00000 0.00565 0.00576 -1.94404 D56 2.07777 0.00257 0.00000 0.01544 0.01558 2.09335 D57 -1.45110 -0.00050 0.00000 0.00038 0.00033 -1.45077 D58 2.57647 0.00092 0.00000 0.01018 0.01015 2.58662 D59 -2.46671 0.00003 0.00000 0.00025 0.00022 -2.46649 D60 1.56086 0.00145 0.00000 0.01005 0.01004 1.57090 D61 -1.05309 0.00248 0.00000 0.02362 0.02330 -1.02980 D62 1.90672 0.00247 0.00000 0.02230 0.02213 1.92884 D63 0.48388 -0.00174 0.00000 -0.00839 -0.00843 0.47546 D64 0.47652 -0.00093 0.00000 -0.00604 -0.00605 0.47048 D65 0.90652 -0.00241 0.00000 -0.01380 -0.01374 0.89277 D66 1.95709 0.00387 0.00000 0.03863 0.03875 1.99584 D67 -0.86012 -0.00569 0.00000 -0.04715 -0.04718 -0.90730 D68 0.10594 -0.00060 0.00000 -0.00412 -0.00427 0.10167 D69 0.09859 0.00021 0.00000 -0.00178 -0.00190 0.09669 D70 0.52858 -0.00127 0.00000 -0.00954 -0.00959 0.51899 D71 1.57915 0.00501 0.00000 0.04289 0.04291 1.62205 D72 -1.23806 -0.00455 0.00000 -0.04289 -0.04303 -1.28109 D73 -1.69037 0.00012 0.00000 0.00316 0.00314 -1.68723 D74 -1.69773 0.00094 0.00000 0.00551 0.00552 -1.69221 D75 -1.26774 -0.00054 0.00000 -0.00226 -0.00218 -1.26991 D76 -0.21717 0.00574 0.00000 0.05018 0.05032 -0.16685 D77 -3.03437 -0.00383 0.00000 -0.03561 -0.03561 -3.06999 D78 1.61541 -0.00682 0.00000 -0.05165 -0.05162 1.56380 D79 1.60805 -0.00601 0.00000 -0.04930 -0.04924 1.55882 D80 2.03805 -0.00749 0.00000 -0.05707 -0.05693 1.98111 D81 3.08862 -0.00121 0.00000 -0.00463 -0.00444 3.08418 D82 0.27141 -0.01077 0.00000 -0.09042 -0.09037 0.18104 D83 -0.50577 0.00097 0.00000 0.00830 0.00823 -0.49754 D84 -2.00563 -0.00437 0.00000 -0.04185 -0.04206 -2.04769 D85 0.76863 0.00598 0.00000 0.05596 0.05625 0.82488 D86 1.72996 -0.00139 0.00000 -0.01044 -0.01042 1.71953 D87 0.23009 -0.00673 0.00000 -0.06059 -0.06071 0.16938 D88 3.00436 0.00362 0.00000 0.03721 0.03760 3.04196 D89 -1.57598 0.00554 0.00000 0.04427 0.04429 -1.53169 D90 -3.07584 0.00020 0.00000 -0.00588 -0.00600 -3.08184 D91 -0.30158 0.01055 0.00000 0.09192 0.09231 -0.20926 D92 1.00886 -0.00369 0.00000 -0.02111 -0.02089 0.98796 D93 0.61077 -0.00169 0.00000 -0.01431 -0.01433 0.59643 D94 -0.79540 -0.00720 0.00000 -0.06257 -0.06307 -0.85846 D95 2.00411 0.00272 0.00000 0.02819 0.02827 2.03237 Item Value Threshold Converged? Maximum Force 0.017301 0.000450 NO RMS Force 0.003963 0.000300 NO Maximum Displacement 0.070130 0.001800 NO RMS Displacement 0.014323 0.001200 NO Predicted change in Energy=-2.259997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041759 -2.289982 -0.315129 2 1 0 0.006401 -2.848567 0.603241 3 6 0 -1.137589 -1.901817 -0.901502 4 1 0 -2.080863 -2.025989 -0.405086 5 1 0 -1.151298 -1.248493 -1.748250 6 6 0 1.252871 -2.079722 -0.915137 7 1 0 2.174215 -2.337009 -0.433093 8 1 0 1.345854 -1.477417 -1.797490 9 6 0 0.075055 0.245844 -0.301011 10 1 0 0.105556 0.920204 -1.137917 11 6 0 1.257020 -0.183568 0.238792 12 1 0 2.195782 0.011607 -0.239860 13 1 0 1.287236 -0.903869 1.029382 14 6 0 -1.140551 -0.052770 0.264966 15 1 0 -2.063834 0.240809 -0.192085 16 1 0 -1.242196 -0.785205 1.040831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075486 0.000000 3 C 1.373087 2.114072 0.000000 4 H 2.140867 2.459681 1.073132 0.000000 5 H 2.135865 3.070832 1.069580 1.809055 0.000000 6 C 1.367849 2.109569 2.397110 3.372954 2.676760 7 H 2.136233 2.456643 3.372958 4.266521 3.738120 8 H 2.135022 3.072082 2.674023 3.739265 2.508106 9 C 2.536084 3.224556 2.538413 3.133694 2.414847 10 H 3.314566 4.152722 3.092750 3.741326 2.579813 11 C 2.494126 2.966325 3.160190 3.866595 3.298847 12 H 3.153219 3.699297 3.900042 4.740125 3.881499 13 H 2.297875 2.367274 3.256377 3.828961 3.712203 14 C 2.596052 3.040791 2.186237 2.286209 2.341562 15 H 3.294475 3.802980 2.439682 2.276847 2.339315 16 H 2.398233 2.451110 2.242861 2.081726 2.828758 6 7 8 9 10 6 C 0.000000 7 H 1.071185 0.000000 8 H 1.072363 1.812914 0.000000 9 C 2.678182 3.330923 2.612280 0.000000 10 H 3.219553 3.922444 2.778842 1.075223 0.000000 11 C 2.219677 2.435156 2.414203 1.368511 2.107015 12 H 2.391388 2.356651 2.316416 2.134500 2.449715 13 H 2.272656 2.231469 2.885064 2.135689 3.069332 14 C 3.351066 4.085671 3.530659 1.373753 2.113656 15 H 4.111958 4.966315 4.141931 2.141666 2.462200 16 H 3.424462 4.031428 3.902976 2.144470 3.077629 11 12 13 14 15 11 C 0.000000 12 H 1.071669 0.000000 13 H 1.069944 1.809566 0.000000 14 C 2.401279 3.374924 2.683813 0.000000 15 H 3.375473 4.266045 3.745923 1.071231 0.000000 16 H 2.692826 3.754300 2.532240 1.071802 1.802187 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 -0.705692 -0.959108 -0.367146 2 1 0 -0.843534 -1.193023 -1.407796 3 6 0 0.359770 -1.509890 0.301284 4 1 0 1.125548 -2.057458 -0.213854 5 1 0 0.603741 -1.216543 1.300497 6 6 0 -1.653159 -0.208560 0.273162 7 1 0 -2.454886 0.262389 -0.258703 8 1 0 -1.529896 0.101836 1.292192 9 6 0 0.735518 1.000059 0.351393 10 1 0 0.958041 1.338395 1.347444 11 6 0 -0.363816 1.510088 -0.284342 12 1 0 -1.081931 2.113276 0.234262 13 1 0 -0.669249 1.162483 -1.249050 14 6 0 1.629707 0.171432 -0.281853 15 1 0 2.458218 -0.267162 0.236549 16 1 0 1.419985 -0.268314 -1.236525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6641133 4.1361274 2.5848194 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.8706858251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.534510260 A.U. after 14 cycles Convg = 0.5956D-08 -V/T = 2.0001 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 -0.008583312 -0.085184398 -0.047909047 2 1 0.000101468 0.001540381 0.000925686 3 6 -0.004502217 0.031226781 0.029813395 4 1 -0.002028999 -0.018170570 -0.010220139 5 1 -0.000566718 -0.019775740 -0.015437828 6 6 0.000196033 0.034498555 0.025427414 7 1 0.000555855 -0.012623428 -0.005366243 8 1 -0.002556930 -0.016706040 -0.010143264 9 6 0.008907844 0.074750525 0.046583421 10 1 -0.000807460 -0.002102252 -0.001826859 11 6 0.004671011 -0.025299110 -0.029885049 12 1 0.002465718 0.013602116 0.007836044 13 1 0.001671350 0.022810462 0.017606042 14 6 -0.002130421 -0.035771991 -0.032636084 15 1 -0.000658875 0.013248857 0.005961814 16 1 0.003265654 0.023955854 0.019270697 ------------------------------------------------------------------- Cartesian Forces: Max 0.085184398 RMS 0.024578808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014094666 RMS 0.003400220 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 --- -0.02812 0.00593 0.00622 0.00816 0.00829 Eigenvalues --- 0.01059 0.01141 0.01177 0.01250 0.01358 Eigenvalues --- 0.01404 0.01552 0.01626 0.01790 0.01964 Eigenvalues --- 0.02088 0.02306 0.02481 0.02764 0.03887 Eigenvalues --- 0.04527 0.04784 0.05295 0.05935 0.06314 Eigenvalues --- 0.06750 0.07986 0.09375 0.18181 0.19476 Eigenvalues --- 0.21215 0.22583 0.25518 0.26535 0.27619 Eigenvalues --- 0.28120 0.31380 0.32013 0.32970 0.37668 Eigenvalues --- 0.39112 0.39166 Eigenvectors required to have negative eigenvalues: R19 R11 R12 R22 D5 1 -0.30021 0.27659 0.17211 -0.17129 0.17079 D81 R20 R23 D17 D1 1 0.16471 -0.15316 -0.15303 0.15188 0.14739 RFO step: Lambda0=7.228051232D-06 Lambda=-4.02192411D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.01430626 RMS(Int)= 0.00046179 Iteration 2 RMS(Cart)= 0.00029043 RMS(Int)= 0.00037206 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00037206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03237 -0.00001 0.00000 -0.00033 -0.00033 2.03204 R2 2.59476 -0.00047 0.00000 -0.00144 -0.00149 2.59327 R3 2.58486 -0.00240 0.00000 -0.00017 0.00005 2.58491 R4 4.79250 0.01409 0.00000 0.11478 0.11466 4.90716 R5 4.71322 0.00770 0.00000 0.06676 0.06668 4.77989 R6 4.34236 0.01069 0.00000 0.10282 0.10316 4.44551 R7 4.53200 0.00888 0.00000 0.07982 0.07996 4.61196 R8 2.02793 -0.00230 0.00000 -0.00282 -0.00267 2.02526 R9 2.02121 -0.00063 0.00000 -0.00156 -0.00154 2.01967 R10 4.79691 0.00705 0.00000 0.05799 0.05792 4.85483 R11 4.13139 -0.00002 0.00000 -0.01564 -0.01524 4.11615 R12 4.61033 0.00480 0.00000 0.03540 0.03520 4.64553 R13 4.23839 0.00314 0.00000 0.03408 0.03382 4.27221 R14 4.32031 0.00679 0.00000 0.06186 0.06153 4.38184 R15 4.56340 0.00899 0.00000 0.08993 0.09005 4.65345 R16 4.42491 0.00231 0.00000 0.02371 0.02371 4.44862 R17 2.02425 -0.00039 0.00000 -0.00022 -0.00002 2.02423 R18 2.02647 -0.00025 0.00000 -0.00108 -0.00091 2.02556 R19 4.19458 0.00051 0.00000 -0.01658 -0.01633 4.17825 R20 4.51907 0.00566 0.00000 0.04680 0.04667 4.56574 R21 4.29470 0.00374 0.00000 0.03607 0.03587 4.33057 R22 4.60178 0.00442 0.00000 0.03165 0.03128 4.63306 R23 4.56218 0.00369 0.00000 0.02406 0.02411 4.58629 R24 2.03188 0.00008 0.00000 -0.00037 -0.00037 2.03151 R25 2.58611 0.00024 0.00000 0.00121 0.00107 2.58719 R26 2.59602 -0.00192 0.00000 -0.00243 -0.00229 2.59373 R27 2.02516 -0.00101 0.00000 -0.00134 -0.00125 2.02391 R28 2.02190 -0.00177 0.00000 -0.00256 -0.00255 2.01935 R29 2.02433 -0.00013 0.00000 0.00022 0.00038 2.02472 R30 2.02541 -0.00153 0.00000 -0.00345 -0.00332 2.02209 A1 2.07516 0.00009 0.00000 0.00182 0.00164 2.07679 A2 2.07546 0.00034 0.00000 0.00351 0.00332 2.07878 A3 2.11181 -0.00055 0.00000 -0.00230 -0.00226 2.10955 A4 1.83902 0.00055 0.00000 0.00699 0.00693 1.84594 A5 1.40147 0.00161 0.00000 0.01280 0.01282 1.41429 A6 1.39538 0.00157 0.00000 0.01229 0.01233 1.40771 A7 2.12905 0.00004 0.00000 -0.00079 -0.00189 2.12716 A8 1.84896 -0.00322 0.00000 -0.02668 -0.02663 1.82233 A9 2.14704 -0.00489 0.00000 -0.04099 -0.04086 2.10618 A10 1.40718 -0.00233 0.00000 -0.02799 -0.02796 1.37923 A11 2.24669 -0.00516 0.00000 -0.04904 -0.04896 2.19773 A12 0.91028 -0.00287 0.00000 -0.02345 -0.02327 0.88700 A13 0.89758 -0.00274 0.00000 -0.01925 -0.01925 0.87832 A14 1.16514 -0.00296 0.00000 -0.02124 -0.02128 1.14386 A15 1.13831 -0.00341 0.00000 -0.02912 -0.02904 1.10927 A16 2.12317 0.00121 0.00000 0.00760 0.00611 2.12928 A17 2.11971 0.00019 0.00000 0.00186 0.00040 2.12011 A18 1.58320 0.00278 0.00000 0.02517 0.02520 1.60841 A19 2.03777 0.00223 0.00000 0.02139 0.02133 2.05910 A20 2.01045 0.00071 0.00000 0.01274 0.01157 2.02202 A21 1.99147 0.00260 0.00000 0.03236 0.03210 2.02357 A22 1.19544 0.00329 0.00000 0.03665 0.03663 1.23206 A23 1.17668 0.00403 0.00000 0.03910 0.03924 1.21592 A24 1.25443 0.00194 0.00000 0.02257 0.02272 1.27715 A25 1.96156 0.00077 0.00000 0.01809 0.01790 1.97945 A26 0.88864 -0.00148 0.00000 -0.00902 -0.00915 0.87949 A27 0.92254 -0.00155 0.00000 -0.00946 -0.00978 0.91276 A28 0.78589 -0.00118 0.00000 -0.00509 -0.00527 0.78062 A29 2.12615 0.00125 0.00000 0.00666 0.00551 2.13166 A30 2.12238 0.00100 0.00000 0.00306 0.00156 2.12394 A31 1.93872 0.00290 0.00000 0.03106 0.03097 1.96969 A32 2.01595 -0.00065 0.00000 0.00734 0.00609 2.02204 A33 1.31175 0.00191 0.00000 0.02253 0.02242 1.33417 A34 1.29349 0.00275 0.00000 0.02675 0.02683 1.32032 A35 1.27340 0.00215 0.00000 0.02582 0.02581 1.29921 A36 1.99555 0.00108 0.00000 0.01940 0.01921 2.01476 A37 0.79534 -0.00130 0.00000 -0.00553 -0.00572 0.78962 A38 0.89085 -0.00259 0.00000 -0.02131 -0.02120 0.86965 A39 2.24357 -0.00077 0.00000 -0.00630 -0.00632 2.23725 A40 1.34214 -0.00230 0.00000 -0.02294 -0.02293 1.31920 A41 1.93913 0.00054 0.00000 0.00374 0.00365 1.94278 A42 1.81361 -0.00308 0.00000 -0.02291 -0.02290 1.79070 A43 1.50679 0.00137 0.00000 0.01006 0.00998 1.51677 A44 2.07240 -0.00429 0.00000 -0.03515 -0.03506 2.03734 A45 2.07067 0.00051 0.00000 0.00222 0.00212 2.07279 A46 2.07386 0.00067 0.00000 0.00333 0.00311 2.07697 A47 2.13358 -0.00064 0.00000 -0.00044 -0.00141 2.13218 A48 0.89617 -0.00154 0.00000 -0.00868 -0.00878 0.88740 A49 0.89948 -0.00152 0.00000 -0.00921 -0.00946 0.89002 A50 2.07309 0.00155 0.00000 0.02617 0.02596 2.09905 A51 1.63221 0.00239 0.00000 0.02106 0.02103 1.65324 A52 0.76626 -0.00101 0.00000 -0.00331 -0.00351 0.76275 A53 2.08743 0.00186 0.00000 0.01803 0.01795 2.10538 A54 1.27436 0.00248 0.00000 0.02920 0.02926 1.30362 A55 1.15699 0.00237 0.00000 0.02805 0.02823 1.18522 A56 1.43765 0.00231 0.00000 0.01743 0.01760 1.45525 A57 1.25418 0.00307 0.00000 0.03591 0.03590 1.29008 A58 1.83527 0.00154 0.00000 0.02477 0.02461 1.85988 A59 2.12146 0.00025 0.00000 0.00425 0.00307 2.12453 A60 2.12597 0.00066 0.00000 0.00163 0.00017 2.12614 A61 2.01296 0.00076 0.00000 0.01247 0.01143 2.02439 A62 0.80291 -0.00128 0.00000 -0.00555 -0.00580 0.79711 A63 2.01619 0.00250 0.00000 0.02734 0.02714 2.04333 A64 1.32534 0.00242 0.00000 0.02566 0.02559 1.35093 A65 1.14103 0.00235 0.00000 0.02675 0.02682 1.16785 A66 1.33786 0.00309 0.00000 0.02821 0.02829 1.36615 A67 1.84729 0.00151 0.00000 0.02336 0.02308 1.87036 A68 2.12623 0.00069 0.00000 0.00426 0.00309 2.12933 A69 2.13022 0.00161 0.00000 0.00961 0.00782 2.13804 A70 1.99808 -0.00019 0.00000 0.00791 0.00672 2.00480 A71 1.53951 -0.00091 0.00000 -0.01627 -0.01637 1.52314 D1 0.14399 -0.00634 0.00000 -0.06227 -0.06246 0.08153 D2 3.01297 0.00322 0.00000 0.03902 0.03904 3.05201 D3 1.54524 -0.00008 0.00000 -0.00020 -0.00011 1.54513 D4 1.54240 -0.00056 0.00000 -0.00217 -0.00206 1.54034 D5 -3.08864 -0.00019 0.00000 -0.00355 -0.00383 -3.09247 D6 -0.21966 0.00936 0.00000 0.09774 0.09768 -0.12199 D7 -1.68739 0.00607 0.00000 0.05853 0.05852 -1.62887 D8 -1.69023 0.00558 0.00000 0.05655 0.05657 -1.63366 D9 -1.91886 -0.00460 0.00000 -0.05169 -0.05189 -1.97075 D10 0.95012 0.00495 0.00000 0.04960 0.04961 0.99973 D11 -0.51761 0.00166 0.00000 0.01038 0.01046 -0.50715 D12 -0.52045 0.00117 0.00000 0.00841 0.00851 -0.51194 D13 -1.55630 -0.00544 0.00000 -0.05464 -0.05477 -1.61107 D14 1.31268 0.00411 0.00000 0.04665 0.04674 1.35941 D15 -0.15505 0.00082 0.00000 0.00744 0.00758 -0.14747 D16 -0.15789 0.00033 0.00000 0.00546 0.00563 -0.15226 D17 -0.14788 0.00542 0.00000 0.05911 0.05922 -0.08867 D18 -3.07353 -0.00362 0.00000 -0.03899 -0.03907 -3.11260 D19 -1.63467 0.00095 0.00000 0.01098 0.01089 -1.62379 D20 3.08476 -0.00071 0.00000 0.00046 0.00061 3.08537 D21 0.15911 -0.00975 0.00000 -0.09763 -0.09768 0.06143 D22 1.59797 -0.00518 0.00000 -0.04766 -0.04772 1.55025 D23 1.95244 0.00356 0.00000 0.04172 0.04199 1.99443 D24 -0.97321 -0.00547 0.00000 -0.05638 -0.05629 -1.02950 D25 0.46565 -0.00090 0.00000 -0.00641 -0.00633 0.45931 D26 1.61142 0.00434 0.00000 0.04530 0.04543 1.65685 D27 -1.31423 -0.00469 0.00000 -0.05279 -0.05285 -1.36708 D28 0.12462 -0.00012 0.00000 -0.00282 -0.00289 0.12173 D29 -2.41334 -0.00039 0.00000 -0.00663 -0.00655 -2.41989 D30 -3.13693 0.00007 0.00000 0.00019 0.00023 -3.13671 D31 -1.10220 -0.00095 0.00000 -0.01417 -0.01399 -1.11619 D32 1.80690 0.00066 0.00000 0.00616 0.00611 1.81302 D33 1.08331 0.00113 0.00000 0.01298 0.01289 1.09620 D34 3.11804 0.00010 0.00000 -0.00137 -0.00133 3.11671 D35 3.09674 0.00006 0.00000 0.00155 0.00155 3.09829 D36 2.37314 0.00053 0.00000 0.00838 0.00833 2.38147 D37 -1.87531 -0.00050 0.00000 -0.00598 -0.00589 -1.88120 D38 -1.67495 -0.00080 0.00000 -0.00962 -0.00958 -1.68454 D39 -2.39855 -0.00033 0.00000 -0.00280 -0.00280 -2.40136 D40 -0.36382 -0.00136 0.00000 -0.01715 -0.01702 -0.38084 D41 1.50997 0.00014 0.00000 -0.00124 -0.00125 1.50871 D42 2.50683 0.00010 0.00000 0.00205 0.00200 2.50882 D43 2.03343 -0.00068 0.00000 -0.00797 -0.00793 2.02550 D44 -2.55931 -0.00124 0.00000 -0.01003 -0.01017 -2.56948 D45 -1.56245 -0.00127 0.00000 -0.00674 -0.00692 -1.56937 D46 -2.03584 -0.00206 0.00000 -0.01676 -0.01685 -2.05269 D47 2.76029 0.00039 0.00000 0.00016 0.00005 2.76034 D48 -2.52603 0.00036 0.00000 0.00346 0.00330 -2.52273 D49 -2.99943 -0.00043 0.00000 -0.00656 -0.00663 -3.00606 D50 2.97608 0.00181 0.00000 0.02328 0.02298 2.99906 D51 0.89628 0.00134 0.00000 0.02063 0.02045 0.91673 D52 0.46055 0.00153 0.00000 0.02034 0.02003 0.48058 D53 1.02731 0.00094 0.00000 0.01413 0.01402 1.04133 D54 1.51217 0.00029 0.00000 0.01081 0.01082 1.52298 D55 -1.94404 0.00087 0.00000 0.00420 0.00424 -1.93980 D56 2.09335 0.00202 0.00000 0.01496 0.01503 2.10837 D57 -1.45077 -0.00026 0.00000 0.00122 0.00119 -1.44958 D58 2.58662 0.00090 0.00000 0.01198 0.01197 2.59859 D59 -2.46649 0.00000 0.00000 -0.00003 -0.00008 -2.46657 D60 1.57090 0.00116 0.00000 0.01073 0.01070 1.58160 D61 -1.02980 0.00218 0.00000 0.02237 0.02210 -1.00770 D62 1.92884 0.00213 0.00000 0.02243 0.02232 1.95117 D63 0.47546 -0.00128 0.00000 -0.00780 -0.00788 0.46757 D64 0.47048 -0.00076 0.00000 -0.00651 -0.00654 0.46393 D65 0.89277 -0.00181 0.00000 -0.01235 -0.01235 0.88042 D66 1.99584 0.00369 0.00000 0.04412 0.04423 2.04007 D67 -0.90730 -0.00503 0.00000 -0.05206 -0.05203 -0.95934 D68 0.10167 -0.00055 0.00000 -0.00438 -0.00452 0.09715 D69 0.09669 -0.00003 0.00000 -0.00309 -0.00318 0.09351 D70 0.51899 -0.00108 0.00000 -0.00892 -0.00899 0.51000 D71 1.62205 0.00441 0.00000 0.04755 0.04759 1.66965 D72 -1.28109 -0.00430 0.00000 -0.04863 -0.04867 -1.32976 D73 -1.68723 0.00020 0.00000 0.00467 0.00460 -1.68264 D74 -1.69221 0.00073 0.00000 0.00596 0.00594 -1.68627 D75 -1.26991 -0.00033 0.00000 0.00013 0.00013 -1.26979 D76 -0.16685 0.00517 0.00000 0.05660 0.05671 -0.11014 D77 -3.06999 -0.00354 0.00000 -0.03959 -0.03956 -3.10954 D78 1.56380 -0.00572 0.00000 -0.05046 -0.05051 1.51329 D79 1.55882 -0.00520 0.00000 -0.04917 -0.04917 1.50965 D80 1.98111 -0.00626 0.00000 -0.05501 -0.05498 1.92613 D81 3.08418 -0.00076 0.00000 0.00146 0.00160 3.08578 D82 0.18104 -0.00947 0.00000 -0.09472 -0.09466 0.08638 D83 -0.49754 0.00080 0.00000 0.00920 0.00916 -0.48838 D84 -2.04769 -0.00411 0.00000 -0.04195 -0.04208 -2.08977 D85 0.82488 0.00553 0.00000 0.05956 0.05973 0.88462 D86 1.71953 -0.00119 0.00000 -0.00940 -0.00937 1.71016 D87 0.16938 -0.00610 0.00000 -0.06055 -0.06061 0.10877 D88 3.04196 0.00354 0.00000 0.04096 0.04120 3.08316 D89 -1.53169 0.00474 0.00000 0.04577 0.04580 -1.48589 D90 -3.08184 -0.00017 0.00000 -0.00538 -0.00543 -3.08727 D91 -0.20926 0.00947 0.00000 0.09613 0.09637 -0.11289 D92 0.98796 -0.00268 0.00000 -0.02114 -0.02090 0.96706 D93 0.59643 -0.00143 0.00000 -0.01466 -0.01469 0.58174 D94 -0.85846 -0.00646 0.00000 -0.06548 -0.06581 -0.92427 D95 2.03237 0.00263 0.00000 0.02859 0.02875 2.06113 Item Value Threshold Converged? Maximum Force 0.014095 0.000450 NO RMS Force 0.003400 0.000300 NO Maximum Displacement 0.069212 0.001800 NO RMS Displacement 0.014334 0.001200 NO Predicted change in Energy=-2.002736D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036271 -2.322223 -0.324715 2 1 0 0.001256 -2.885192 0.590782 3 6 0 -1.140405 -1.904751 -0.894237 4 1 0 -2.087949 -2.058564 -0.417700 5 1 0 -1.149823 -1.275318 -1.757938 6 6 0 1.248703 -2.074789 -0.907699 7 1 0 2.172251 -2.354024 -0.442397 8 1 0 1.334047 -1.496049 -1.805867 9 6 0 0.080247 0.273950 -0.291445 10 1 0 0.110879 0.948879 -1.127636 11 6 0 1.260910 -0.180237 0.232129 12 1 0 2.202575 0.038651 -0.228749 13 1 0 1.287096 -0.874477 1.044065 14 6 0 -1.135457 -0.054225 0.254662 15 1 0 -2.059639 0.262257 -0.185449 16 1 0 -1.235546 -0.759830 1.052844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075311 0.000000 3 C 1.372300 2.114223 0.000000 4 H 2.142539 2.462748 1.071721 0.000000 5 H 2.134703 3.071345 1.068762 1.813779 0.000000 6 C 1.367876 2.111474 2.395190 3.372479 2.667393 7 H 2.139456 2.462279 3.373381 4.270505 3.732349 8 H 2.135555 3.074081 2.668524 3.735437 2.494119 9 C 2.596759 3.280967 2.569064 3.187105 2.462500 10 H 3.369029 4.202984 3.124642 3.792567 2.633192 11 C 2.529411 3.005352 3.163694 3.894258 3.312280 12 H 3.205590 3.750506 3.923672 4.779395 3.911969 13 H 2.352464 2.429367 3.272803 3.863903 3.735032 14 C 2.617716 3.069115 2.178173 2.318769 2.354110 15 H 3.330431 3.841387 2.458311 2.332585 2.380047 16 H 2.440545 2.502068 2.260757 2.139112 2.858946 6 7 8 9 10 6 C 0.000000 7 H 1.071176 0.000000 8 H 1.071881 1.815973 0.000000 9 C 2.694742 3.362367 2.645446 0.000000 10 H 3.238145 3.953224 2.816702 1.075027 0.000000 11 C 2.211036 2.451709 2.426960 1.369080 2.108657 12 H 2.416086 2.402386 2.365786 2.136251 2.451878 13 H 2.291637 2.276429 2.917304 2.135171 3.069918 14 C 3.334363 4.088508 3.524639 1.372541 2.114312 15 H 4.114433 4.981952 4.151445 2.142542 2.463800 16 H 3.427002 4.048492 3.913701 2.146422 3.080104 11 12 13 14 15 11 C 0.000000 12 H 1.071006 0.000000 13 H 1.068595 1.814376 0.000000 14 C 2.399783 3.374132 2.676701 0.000000 15 H 3.375828 4.268295 3.742259 1.071435 0.000000 16 H 2.691059 3.755094 2.525262 1.070043 1.804761 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 -0.815157 -0.916810 -0.359348 2 1 0 -0.983095 -1.145064 -1.396648 3 6 0 0.215251 -1.538538 0.300138 4 1 0 0.902441 -2.188136 -0.204222 5 1 0 0.468858 -1.282577 1.306329 6 6 0 -1.656502 -0.044274 0.274611 7 1 0 -2.430316 0.481719 -0.246888 8 1 0 -1.512096 0.232814 1.299940 9 6 0 0.846659 0.951379 0.341647 10 1 0 1.105542 1.272328 1.334448 11 6 0 -0.219201 1.540239 -0.284105 12 1 0 -0.856808 2.235058 0.223575 13 1 0 -0.537030 1.239022 -1.258860 14 6 0 1.630977 0.011914 -0.279737 15 1 0 2.434216 -0.482935 0.228106 16 1 0 1.396125 -0.385683 -1.245010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6390239 4.0965504 2.5574307 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1329634813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.554565791 A.U. after 14 cycles Convg = 0.8496D-08 -V/T = 2.0003 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 -0.007190779 -0.071202018 -0.041850951 2 1 0.000216965 0.001155706 0.000715091 3 6 -0.003984343 0.029609227 0.027265486 4 1 -0.002109104 -0.015976458 -0.008909749 5 1 -0.000939414 -0.017643976 -0.013883683 6 6 0.000390596 0.031740204 0.023186540 7 1 0.000183136 -0.010989896 -0.004677484 8 1 -0.002084041 -0.014633456 -0.008520183 9 6 0.008703499 0.062177822 0.040879365 10 1 -0.000836394 -0.001853980 -0.001594495 11 6 0.003702243 -0.023835808 -0.028144545 12 1 0.002379774 0.011966134 0.007194277 13 1 0.001833354 0.019903453 0.015798475 14 6 -0.003273527 -0.032888332 -0.030113896 15 1 -0.000220176 0.011293704 0.005158239 16 1 0.003228212 0.021177674 0.017497513 ------------------------------------------------------------------- Cartesian Forces: Max 0.071202018 RMS 0.021455195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011244781 RMS 0.002903635 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 --- -0.02798 0.00596 0.00621 0.00809 0.00828 Eigenvalues --- 0.01063 0.01136 0.01172 0.01245 0.01351 Eigenvalues --- 0.01398 0.01511 0.01618 0.01783 0.01956 Eigenvalues --- 0.02075 0.02295 0.02462 0.02742 0.03848 Eigenvalues --- 0.04472 0.04705 0.05233 0.05870 0.06179 Eigenvalues --- 0.06665 0.07770 0.09226 0.18029 0.19362 Eigenvalues --- 0.21105 0.22464 0.25363 0.26414 0.27561 Eigenvalues --- 0.28012 0.31285 0.31942 0.32867 0.37545 Eigenvalues --- 0.39110 0.39163 Eigenvectors required to have negative eigenvalues: R19 R11 R22 R12 D5 1 -0.30083 0.27847 -0.17382 0.17262 0.17067 D81 R20 R23 D17 D1 1 0.16398 -0.15567 -0.15464 0.14925 0.14924 RFO step: Lambda0=4.347034294D-05 Lambda=-3.41806186D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.01430968 RMS(Int)= 0.00049844 Iteration 2 RMS(Cart)= 0.00030807 RMS(Int)= 0.00040308 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00040308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00000 0.00000 -0.00031 -0.00031 2.03174 R2 2.59327 0.00035 0.00000 -0.00113 -0.00126 2.59201 R3 2.58491 -0.00146 0.00000 0.00271 0.00301 2.58792 R4 4.90716 0.01124 0.00000 0.10760 0.10750 5.01466 R5 4.77989 0.00625 0.00000 0.06108 0.06094 4.84084 R6 4.44551 0.00931 0.00000 0.10713 0.10750 4.55301 R7 4.61196 0.00763 0.00000 0.08077 0.08097 4.69293 R8 2.02526 -0.00126 0.00000 -0.00126 -0.00111 2.02415 R9 2.01967 -0.00032 0.00000 -0.00070 -0.00068 2.01899 R10 4.85483 0.00571 0.00000 0.05539 0.05531 4.91014 R11 4.11615 -0.00065 0.00000 -0.01615 -0.01586 4.10029 R12 4.64553 0.00356 0.00000 0.03303 0.03280 4.67834 R13 4.27221 0.00278 0.00000 0.03788 0.03770 4.30991 R14 4.38184 0.00552 0.00000 0.06215 0.06185 4.44369 R15 4.65345 0.00796 0.00000 0.09307 0.09321 4.74666 R16 4.44862 0.00201 0.00000 0.02628 0.02629 4.47491 R17 2.02423 -0.00020 0.00000 0.00019 0.00044 2.02467 R18 2.02556 -0.00019 0.00000 -0.00059 -0.00037 2.02519 R19 4.17825 -0.00023 0.00000 -0.02978 -0.02965 4.14861 R20 4.56574 0.00460 0.00000 0.04093 0.04076 4.60650 R21 4.33057 0.00323 0.00000 0.03332 0.03308 4.36365 R22 4.63306 0.00332 0.00000 0.02296 0.02257 4.65563 R23 4.58629 0.00277 0.00000 0.01684 0.01693 4.60322 R24 2.03151 0.00005 0.00000 -0.00027 -0.00027 2.03124 R25 2.58719 0.00035 0.00000 0.00348 0.00338 2.59056 R26 2.59373 -0.00064 0.00000 -0.00152 -0.00142 2.59230 R27 2.02391 -0.00046 0.00000 -0.00053 -0.00040 2.02351 R28 2.01935 -0.00107 0.00000 -0.00123 -0.00114 2.01822 R29 2.02472 -0.00001 0.00000 0.00051 0.00070 2.02541 R30 2.02209 -0.00086 0.00000 -0.00189 -0.00175 2.02034 A1 2.07679 0.00003 0.00000 0.00163 0.00147 2.07827 A2 2.07878 0.00023 0.00000 0.00233 0.00212 2.08090 A3 2.10955 -0.00034 0.00000 -0.00130 -0.00131 2.10824 A4 1.84594 0.00050 0.00000 0.00688 0.00680 1.85274 A5 1.41429 0.00127 0.00000 0.01202 0.01207 1.42636 A6 1.40771 0.00124 0.00000 0.01260 0.01264 1.42035 A7 2.12716 -0.00012 0.00000 -0.00233 -0.00345 2.12371 A8 1.82233 -0.00257 0.00000 -0.02398 -0.02396 1.79837 A9 2.10618 -0.00393 0.00000 -0.03816 -0.03811 2.06807 A10 1.37923 -0.00213 0.00000 -0.03019 -0.03016 1.34907 A11 2.19773 -0.00426 0.00000 -0.05105 -0.05102 2.14671 A12 0.88700 -0.00222 0.00000 -0.02164 -0.02155 0.86546 A13 0.87832 -0.00203 0.00000 -0.01854 -0.01859 0.85973 A14 1.14386 -0.00218 0.00000 -0.01997 -0.02006 1.12380 A15 1.10927 -0.00266 0.00000 -0.02843 -0.02841 1.08086 A16 2.12928 0.00071 0.00000 0.00397 0.00248 2.13177 A17 2.12011 -0.00015 0.00000 -0.00032 -0.00183 2.11828 A18 1.60841 0.00232 0.00000 0.02398 0.02401 1.63242 A19 2.05910 0.00190 0.00000 0.02023 0.02020 2.07930 A20 2.02202 0.00063 0.00000 0.01053 0.00926 2.03128 A21 2.02357 0.00257 0.00000 0.03321 0.03303 2.05660 A22 1.23206 0.00300 0.00000 0.03806 0.03810 1.27017 A23 1.21592 0.00355 0.00000 0.04007 0.04028 1.25620 A24 1.27715 0.00187 0.00000 0.02362 0.02383 1.30098 A25 1.97945 0.00108 0.00000 0.01956 0.01942 1.99887 A26 0.87949 -0.00098 0.00000 -0.00869 -0.00883 0.87066 A27 0.91276 -0.00112 0.00000 -0.01011 -0.01044 0.90232 A28 0.78062 -0.00077 0.00000 -0.00480 -0.00497 0.77565 A29 2.13166 0.00071 0.00000 0.00330 0.00190 2.13356 A30 2.12394 0.00041 0.00000 -0.00034 -0.00204 2.12190 A31 1.96969 0.00262 0.00000 0.03386 0.03375 2.00345 A32 2.02204 -0.00035 0.00000 0.00713 0.00564 2.02768 A33 1.33417 0.00172 0.00000 0.02469 0.02466 1.35882 A34 1.32032 0.00233 0.00000 0.02767 0.02785 1.34817 A35 1.29921 0.00198 0.00000 0.02810 0.02817 1.32738 A36 2.01476 0.00118 0.00000 0.02270 0.02256 2.03733 A37 0.78962 -0.00092 0.00000 -0.00458 -0.00483 0.78478 A38 0.86965 -0.00193 0.00000 -0.02014 -0.02009 0.84957 A39 2.23725 -0.00062 0.00000 -0.00668 -0.00673 2.23052 A40 1.31920 -0.00195 0.00000 -0.02205 -0.02209 1.29711 A41 1.94278 0.00034 0.00000 0.00288 0.00278 1.94556 A42 1.79070 -0.00228 0.00000 -0.02232 -0.02234 1.76837 A43 1.51677 0.00098 0.00000 0.00895 0.00889 1.52566 A44 2.03734 -0.00330 0.00000 -0.03432 -0.03427 2.00307 A45 2.07279 0.00033 0.00000 0.00144 0.00134 2.07412 A46 2.07697 0.00038 0.00000 0.00211 0.00191 2.07888 A47 2.13218 -0.00047 0.00000 -0.00101 -0.00200 2.13018 A48 0.88740 -0.00115 0.00000 -0.00729 -0.00745 0.87995 A49 0.89002 -0.00119 0.00000 -0.00797 -0.00828 0.88174 A50 2.09905 0.00162 0.00000 0.03065 0.03048 2.12953 A51 1.65324 0.00192 0.00000 0.02080 0.02076 1.67400 A52 0.76275 -0.00069 0.00000 -0.00177 -0.00202 0.76073 A53 2.10538 0.00154 0.00000 0.01851 0.01841 2.12379 A54 1.30362 0.00231 0.00000 0.03270 0.03285 1.33647 A55 1.18522 0.00224 0.00000 0.03163 0.03190 1.21712 A56 1.45525 0.00182 0.00000 0.01717 0.01735 1.47260 A57 1.29008 0.00282 0.00000 0.03892 0.03897 1.32904 A58 1.85988 0.00165 0.00000 0.03019 0.03006 1.88994 A59 2.12453 0.00009 0.00000 0.00218 0.00077 2.12530 A60 2.12614 0.00022 0.00000 -0.00101 -0.00268 2.12346 A61 2.02439 0.00059 0.00000 0.01090 0.00950 2.03389 A62 0.79711 -0.00087 0.00000 -0.00592 -0.00617 0.79094 A63 2.04333 0.00223 0.00000 0.02645 0.02629 2.06962 A64 1.35093 0.00212 0.00000 0.02574 0.02571 1.37664 A65 1.16785 0.00227 0.00000 0.02909 0.02926 1.19712 A66 1.36615 0.00260 0.00000 0.02712 0.02722 1.39337 A67 1.87036 0.00165 0.00000 0.02539 0.02519 1.89556 A68 2.12933 0.00038 0.00000 0.00199 0.00083 2.13016 A69 2.13804 0.00074 0.00000 0.00446 0.00255 2.14059 A70 2.00480 0.00004 0.00000 0.00725 0.00606 2.01086 A71 1.52314 -0.00107 0.00000 -0.01897 -0.01913 1.50401 D1 0.08153 -0.00559 0.00000 -0.06140 -0.06151 0.02001 D2 3.05201 0.00304 0.00000 0.04187 0.04182 3.09383 D3 1.54513 -0.00008 0.00000 0.00145 0.00152 1.54665 D4 1.54034 -0.00038 0.00000 0.00019 0.00029 1.54062 D5 -3.09247 -0.00038 0.00000 -0.00227 -0.00249 -3.09496 D6 -0.12199 0.00825 0.00000 0.10100 0.10085 -0.02114 D7 -1.62887 0.00513 0.00000 0.06058 0.06055 -1.56832 D8 -1.63366 0.00483 0.00000 0.05932 0.05931 -1.57435 D9 -1.97075 -0.00430 0.00000 -0.05295 -0.05300 -2.02376 D10 0.99973 0.00433 0.00000 0.05031 0.05033 1.05006 D11 -0.50715 0.00121 0.00000 0.00990 0.01003 -0.49712 D12 -0.51194 0.00091 0.00000 0.00863 0.00880 -0.50315 D13 -1.61107 -0.00481 0.00000 -0.05431 -0.05438 -1.66546 D14 1.35941 0.00382 0.00000 0.04896 0.04895 1.40836 D15 -0.14747 0.00070 0.00000 0.00854 0.00865 -0.13882 D16 -0.15226 0.00040 0.00000 0.00728 0.00742 -0.14485 D17 -0.08867 0.00488 0.00000 0.06501 0.06502 -0.02364 D18 -3.11260 -0.00329 0.00000 -0.04218 -0.04220 3.12839 D19 -1.62379 0.00084 0.00000 0.01214 0.01202 -1.61177 D20 3.08537 -0.00034 0.00000 0.00582 0.00592 3.09129 D21 0.06143 -0.00850 0.00000 -0.10136 -0.10130 -0.03987 D22 1.55025 -0.00437 0.00000 -0.04704 -0.04709 1.50316 D23 1.99443 0.00339 0.00000 0.04773 0.04793 2.04237 D24 -1.02950 -0.00478 0.00000 -0.05945 -0.05929 -1.08879 D25 0.45931 -0.00065 0.00000 -0.00513 -0.00507 0.45424 D26 1.65685 0.00388 0.00000 0.04940 0.04950 1.70635 D27 -1.36708 -0.00428 0.00000 -0.05779 -0.05772 -1.42480 D28 0.12173 -0.00016 0.00000 -0.00347 -0.00350 0.11823 D29 -2.41989 -0.00032 0.00000 -0.00699 -0.00691 -2.42680 D30 -3.13671 0.00003 0.00000 -0.00063 -0.00059 -3.13730 D31 -1.11619 -0.00102 0.00000 -0.01509 -0.01493 -1.13112 D32 1.81302 0.00066 0.00000 0.00771 0.00769 1.82071 D33 1.09620 0.00101 0.00000 0.01407 0.01401 1.11021 D34 3.11671 -0.00004 0.00000 -0.00039 -0.00033 3.11638 D35 3.09829 0.00015 0.00000 0.00196 0.00196 3.10025 D36 2.38147 0.00050 0.00000 0.00832 0.00828 2.38975 D37 -1.88120 -0.00055 0.00000 -0.00614 -0.00606 -1.88726 D38 -1.68454 -0.00059 0.00000 -0.01000 -0.00997 -1.69451 D39 -2.40136 -0.00024 0.00000 -0.00364 -0.00365 -2.40501 D40 -0.38084 -0.00129 0.00000 -0.01810 -0.01799 -0.39883 D41 1.50871 -0.00002 0.00000 -0.00308 -0.00309 1.50563 D42 2.50882 0.00008 0.00000 0.00129 0.00121 2.51003 D43 2.02550 -0.00065 0.00000 -0.00880 -0.00872 2.01678 D44 -2.56948 -0.00110 0.00000 -0.01049 -0.01066 -2.58014 D45 -1.56937 -0.00101 0.00000 -0.00612 -0.00637 -1.57573 D46 -2.05269 -0.00173 0.00000 -0.01621 -0.01630 -2.06899 D47 2.76034 0.00019 0.00000 -0.00101 -0.00111 2.75924 D48 -2.52273 0.00028 0.00000 0.00336 0.00319 -2.51954 D49 -3.00606 -0.00044 0.00000 -0.00674 -0.00674 -3.01280 D50 2.99906 0.00175 0.00000 0.02459 0.02430 3.02336 D51 0.91673 0.00147 0.00000 0.02349 0.02330 0.94003 D52 0.48058 0.00154 0.00000 0.02126 0.02100 0.50158 D53 1.04133 0.00107 0.00000 0.01641 0.01632 1.05765 D54 1.52298 0.00061 0.00000 0.01383 0.01382 1.53680 D55 -1.93980 0.00062 0.00000 0.00271 0.00269 -1.93710 D56 2.10837 0.00154 0.00000 0.01421 0.01420 2.12257 D57 -1.44958 -0.00011 0.00000 0.00164 0.00163 -1.44795 D58 2.59859 0.00082 0.00000 0.01315 0.01314 2.61173 D59 -2.46657 0.00000 0.00000 -0.00030 -0.00035 -2.46693 D60 1.58160 0.00092 0.00000 0.01121 0.01115 1.59275 D61 -1.00770 0.00186 0.00000 0.02081 0.02060 -0.98710 D62 1.95117 0.00179 0.00000 0.02201 0.02197 1.97314 D63 0.46757 -0.00095 0.00000 -0.00727 -0.00739 0.46019 D64 0.46393 -0.00063 0.00000 -0.00691 -0.00696 0.45697 D65 0.88042 -0.00136 0.00000 -0.01089 -0.01095 0.86947 D66 2.04007 0.00342 0.00000 0.04899 0.04905 2.08912 D67 -0.95934 -0.00443 0.00000 -0.05690 -0.05682 -1.01616 D68 0.09715 -0.00049 0.00000 -0.00435 -0.00449 0.09266 D69 0.09351 -0.00017 0.00000 -0.00399 -0.00407 0.08944 D70 0.51000 -0.00091 0.00000 -0.00796 -0.00805 0.50195 D71 1.66965 0.00388 0.00000 0.05191 0.05195 1.72160 D72 -1.32976 -0.00398 0.00000 -0.05398 -0.05392 -1.38368 D73 -1.68264 0.00023 0.00000 0.00599 0.00587 -1.67676 D74 -1.68627 0.00056 0.00000 0.00635 0.00630 -1.67998 D75 -1.26979 -0.00018 0.00000 0.00238 0.00231 -1.26748 D76 -0.11014 0.00461 0.00000 0.06225 0.06231 -0.04783 D77 -3.10954 -0.00325 0.00000 -0.04364 -0.04356 3.13008 D78 1.51329 -0.00476 0.00000 -0.04929 -0.04940 1.46388 D79 1.50965 -0.00444 0.00000 -0.04893 -0.04898 1.46067 D80 1.92613 -0.00518 0.00000 -0.05290 -0.05296 1.87317 D81 3.08578 -0.00039 0.00000 0.00697 0.00704 3.09282 D82 0.08638 -0.00825 0.00000 -0.09892 -0.09884 -0.01246 D83 -0.48838 0.00065 0.00000 0.00983 0.00982 -0.47856 D84 -2.08977 -0.00372 0.00000 -0.04147 -0.04152 -2.13129 D85 0.88462 0.00499 0.00000 0.06241 0.06244 0.94705 D86 1.71016 -0.00101 0.00000 -0.00864 -0.00860 1.70156 D87 0.10877 -0.00538 0.00000 -0.05993 -0.05994 0.04883 D88 3.08316 0.00333 0.00000 0.04395 0.04402 3.12717 D89 -1.48589 0.00400 0.00000 0.04675 0.04680 -1.43908 D90 -3.08727 -0.00037 0.00000 -0.00454 -0.00454 -3.09181 D91 -0.11289 0.00834 0.00000 0.09933 0.09942 -0.01347 D92 0.96706 -0.00194 0.00000 -0.02092 -0.02067 0.94640 D93 0.58174 -0.00118 0.00000 -0.01447 -0.01451 0.56723 D94 -0.92427 -0.00566 0.00000 -0.06726 -0.06738 -0.99165 D95 2.06113 0.00250 0.00000 0.02933 0.02956 2.09069 Item Value Threshold Converged? Maximum Force 0.011245 0.000450 NO RMS Force 0.002904 0.000300 NO Maximum Displacement 0.067718 0.001800 NO RMS Displacement 0.014337 0.001200 NO Predicted change in Energy=-1.745553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029884 -2.352813 -0.335071 2 1 0 -0.004190 -2.921027 0.577025 3 6 0 -1.144089 -1.907639 -0.887326 4 1 0 -2.094958 -2.092037 -0.429971 5 1 0 -1.150284 -1.303753 -1.768671 6 6 0 1.244351 -2.065776 -0.899091 7 1 0 2.168856 -2.370206 -0.451278 8 1 0 1.321631 -1.512562 -1.813689 9 6 0 0.085707 0.299712 -0.281902 10 1 0 0.116606 0.974889 -1.117700 11 6 0 1.265804 -0.179947 0.224626 12 1 0 2.210017 0.065846 -0.216567 13 1 0 1.288237 -0.844645 1.060260 14 6 0 -1.130284 -0.056162 0.243950 15 1 0 -2.054448 0.283152 -0.179782 16 1 0 -1.227424 -0.732976 1.065837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075150 0.000000 3 C 1.371634 2.114391 0.000000 4 H 2.142887 2.464260 1.071134 0.000000 5 H 2.132729 3.071058 1.068403 1.818218 0.000000 6 C 1.369467 2.114055 2.393699 3.372203 2.659159 7 H 2.142197 2.466361 3.373383 4.272931 3.726867 8 H 2.135637 3.075238 2.663458 3.731427 2.481127 9 C 2.653645 3.334515 2.598332 3.240013 2.511823 10 H 3.419595 4.250276 3.154583 3.843179 2.687189 11 C 2.561661 3.041478 3.166850 3.921646 3.327710 12 H 3.258365 3.801830 3.948999 4.820251 3.946702 13 H 2.409351 2.493039 3.292303 3.901639 3.762980 14 C 2.637397 3.096204 2.169779 2.351501 2.368022 15 H 3.364055 3.878541 2.475669 2.388673 2.420816 16 H 2.483392 2.553978 2.280706 2.199342 2.892434 6 7 8 9 10 6 C 0.000000 7 H 1.071412 0.000000 8 H 1.071684 1.819205 0.000000 9 C 2.705349 3.390672 2.675484 0.000000 10 H 3.250422 3.980641 2.850245 1.074885 0.000000 11 C 2.195348 2.463652 2.435920 1.370866 2.110958 12 H 2.437655 2.447679 2.414829 2.138144 2.453726 13 H 2.309144 2.321114 2.950731 2.134720 3.070331 14 C 3.314209 4.089311 3.516655 1.371787 2.114685 15 H 4.113021 4.995029 4.158383 2.142653 2.464075 16 H 3.427386 4.064096 3.923915 2.146429 3.080756 11 12 13 14 15 11 C 0.000000 12 H 1.070796 0.000000 13 H 1.067994 1.819055 0.000000 14 C 2.399361 3.374103 2.671574 0.000000 15 H 3.376697 4.270157 3.739408 1.071803 0.000000 16 H 2.688804 3.754821 2.518144 1.069118 1.807776 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 -0.939142 -0.841601 -0.351233 2 1 0 -1.142591 -1.055351 -1.385093 3 6 0 0.035918 -1.555439 0.297666 4 1 0 0.615458 -2.308352 -0.196887 5 1 0 0.298008 -1.344312 1.311678 6 6 0 -1.637563 0.155922 0.275343 7 1 0 -2.369063 0.749278 -0.235303 8 1 0 -1.473722 0.392624 1.307639 9 6 0 0.971696 0.868292 0.331993 10 1 0 1.271108 1.160474 1.322124 11 6 0 -0.042006 1.556842 -0.282484 12 1 0 -0.569046 2.346038 0.213503 13 1 0 -0.368539 1.311648 -1.269331 14 6 0 1.612948 -0.180406 -0.276963 15 1 0 2.374683 -0.747286 0.220198 16 1 0 1.352600 -0.526425 -1.254461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6210304 4.0602860 2.5331909 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.4648346210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.572032537 A.U. after 14 cycles Convg = 0.5164D-08 -V/T = 2.0006 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 -0.005852091 -0.058067098 -0.036001216 2 1 0.000287145 0.000792808 0.000520305 3 6 -0.003429257 0.026600975 0.024224767 4 1 -0.001896280 -0.013558680 -0.007765871 5 1 -0.001332346 -0.015393202 -0.012026706 6 6 0.000343563 0.028714675 0.020954756 7 1 -0.000126687 -0.009248068 -0.004157671 8 1 -0.001445808 -0.012567638 -0.006865335 9 6 0.007729543 0.050676664 0.035107752 10 1 -0.000785882 -0.001618120 -0.001394931 11 6 0.002789984 -0.022457528 -0.025851804 12 1 0.002092216 0.010172275 0.006554605 13 1 0.002057415 0.017247485 0.013726455 14 6 -0.003489089 -0.029113053 -0.026676917 15 1 0.000146528 0.009292899 0.004384305 16 1 0.002911047 0.018525606 0.015267507 ------------------------------------------------------------------- Cartesian Forces: Max 0.058067098 RMS 0.018350144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008743205 RMS 0.002447087 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02779 0.00597 0.00620 0.00802 0.00826 Eigenvalues --- 0.01067 0.01129 0.01166 0.01238 0.01341 Eigenvalues --- 0.01389 0.01479 0.01608 0.01774 0.01948 Eigenvalues --- 0.02059 0.02281 0.02440 0.02716 0.03803 Eigenvalues --- 0.04413 0.04608 0.05161 0.05785 0.06011 Eigenvalues --- 0.06570 0.07505 0.09044 0.17858 0.19221 Eigenvalues --- 0.20972 0.22323 0.25176 0.26260 0.27489 Eigenvalues --- 0.27881 0.31157 0.31847 0.32748 0.37408 Eigenvalues --- 0.39108 0.39160 Eigenvectors required to have negative eigenvalues: R19 R11 R22 R12 D5 1 -0.30225 0.28026 -0.17591 0.17367 0.17001 D81 R20 R23 D1 D17 1 0.16300 -0.15768 -0.15578 0.14976 0.14720 RFO step: Lambda0=3.031457398D-05 Lambda=-2.84018959D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.01427970 RMS(Int)= 0.00054686 Iteration 2 RMS(Cart)= 0.00033101 RMS(Int)= 0.00044199 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00044199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03174 0.00001 0.00000 -0.00021 -0.00021 2.03152 R2 2.59201 0.00082 0.00000 0.00102 0.00083 2.59284 R3 2.58792 -0.00075 0.00000 0.00339 0.00370 2.59162 R4 5.01466 0.00874 0.00000 0.10002 0.09995 5.11461 R5 4.84084 0.00488 0.00000 0.05596 0.05576 4.89659 R6 4.55301 0.00801 0.00000 0.11151 0.11189 4.66490 R7 4.69293 0.00644 0.00000 0.08204 0.08227 4.77521 R8 2.02415 -0.00065 0.00000 -0.00031 -0.00013 2.02402 R9 2.01899 -0.00011 0.00000 0.00016 0.00021 2.01920 R10 4.91014 0.00449 0.00000 0.05088 0.05080 4.96093 R11 4.10029 -0.00101 0.00000 -0.02237 -0.02220 4.07808 R12 4.67834 0.00253 0.00000 0.02684 0.02655 4.70489 R13 4.30991 0.00245 0.00000 0.03933 0.03922 4.34913 R14 4.44369 0.00444 0.00000 0.05989 0.05959 4.50328 R15 4.74666 0.00689 0.00000 0.09564 0.09580 4.84246 R16 4.47491 0.00173 0.00000 0.02548 0.02547 4.50039 R17 2.02467 -0.00009 0.00000 0.00048 0.00076 2.02544 R18 2.02519 -0.00017 0.00000 -0.00027 -0.00004 2.02515 R19 4.14861 -0.00088 0.00000 -0.03776 -0.03771 4.11090 R20 4.60650 0.00354 0.00000 0.03610 0.03593 4.64243 R21 4.36365 0.00266 0.00000 0.03293 0.03267 4.39632 R22 4.65563 0.00230 0.00000 0.01695 0.01660 4.67223 R23 4.60322 0.00194 0.00000 0.01206 0.01219 4.61541 R24 2.03124 0.00005 0.00000 -0.00017 -0.00017 2.03107 R25 2.59056 0.00052 0.00000 0.00410 0.00401 2.59457 R26 2.59230 0.00003 0.00000 0.00089 0.00099 2.59329 R27 2.02351 -0.00010 0.00000 0.00028 0.00044 2.02395 R28 2.01822 -0.00065 0.00000 -0.00025 -0.00008 2.01813 R29 2.02541 0.00004 0.00000 0.00074 0.00098 2.02640 R30 2.02034 -0.00046 0.00000 -0.00062 -0.00043 2.01991 A1 2.07827 -0.00002 0.00000 0.00086 0.00071 2.07897 A2 2.08090 0.00012 0.00000 0.00110 0.00090 2.08180 A3 2.10824 -0.00019 0.00000 -0.00041 -0.00047 2.10777 A4 1.85274 0.00043 0.00000 0.00693 0.00681 1.85954 A5 1.42636 0.00099 0.00000 0.01180 0.01187 1.43824 A6 1.42035 0.00099 0.00000 0.01250 0.01255 1.43290 A7 2.12371 -0.00020 0.00000 -0.00330 -0.00442 2.11929 A8 1.79837 -0.00197 0.00000 -0.02247 -0.02244 1.77593 A9 2.06807 -0.00308 0.00000 -0.03671 -0.03669 2.03137 A10 1.34907 -0.00188 0.00000 -0.03086 -0.03084 1.31823 A11 2.14671 -0.00350 0.00000 -0.05116 -0.05120 2.09551 A12 0.86546 -0.00168 0.00000 -0.02032 -0.02029 0.84517 A13 0.85973 -0.00152 0.00000 -0.01754 -0.01766 0.84207 A14 1.12380 -0.00160 0.00000 -0.01880 -0.01894 1.10486 A15 1.08086 -0.00204 0.00000 -0.02758 -0.02760 1.05326 A16 2.13177 0.00033 0.00000 0.00071 -0.00089 2.13087 A17 2.11828 -0.00035 0.00000 -0.00251 -0.00413 2.11416 A18 1.63242 0.00186 0.00000 0.02340 0.02340 1.65581 A19 2.07930 0.00155 0.00000 0.02008 0.02002 2.09933 A20 2.03128 0.00043 0.00000 0.00771 0.00621 2.03749 A21 2.05660 0.00240 0.00000 0.03615 0.03603 2.09264 A22 1.27017 0.00266 0.00000 0.04043 0.04056 1.31073 A23 1.25620 0.00308 0.00000 0.04226 0.04256 1.29877 A24 1.30098 0.00173 0.00000 0.02544 0.02571 1.32669 A25 1.99887 0.00119 0.00000 0.02221 0.02209 2.02097 A26 0.87066 -0.00065 0.00000 -0.00749 -0.00765 0.86301 A27 0.90232 -0.00084 0.00000 -0.00992 -0.01029 0.89203 A28 0.77565 -0.00052 0.00000 -0.00415 -0.00435 0.77130 A29 2.13356 0.00028 0.00000 -0.00073 -0.00227 2.13129 A30 2.12190 0.00002 0.00000 -0.00343 -0.00522 2.11668 A31 2.00345 0.00232 0.00000 0.03520 0.03511 2.03855 A32 2.02768 -0.00024 0.00000 0.00509 0.00343 2.03111 A33 1.35882 0.00154 0.00000 0.02619 0.02625 1.38507 A34 1.34817 0.00196 0.00000 0.02772 0.02800 1.37617 A35 1.32738 0.00179 0.00000 0.02890 0.02903 1.35641 A36 2.03733 0.00121 0.00000 0.02414 0.02405 2.06137 A37 0.78478 -0.00065 0.00000 -0.00454 -0.00484 0.77995 A38 0.84957 -0.00142 0.00000 -0.01859 -0.01862 0.83095 A39 2.23052 -0.00052 0.00000 -0.00740 -0.00747 2.22305 A40 1.29711 -0.00160 0.00000 -0.02212 -0.02220 1.27491 A41 1.94556 0.00018 0.00000 0.00158 0.00149 1.94705 A42 1.76837 -0.00167 0.00000 -0.02065 -0.02071 1.74765 A43 1.52566 0.00067 0.00000 0.00734 0.00731 1.53297 A44 2.00307 -0.00251 0.00000 -0.03218 -0.03222 1.97086 A45 2.07412 0.00019 0.00000 0.00096 0.00087 2.07499 A46 2.07888 0.00017 0.00000 0.00095 0.00076 2.07964 A47 2.13018 -0.00036 0.00000 -0.00196 -0.00301 2.12717 A48 0.87995 -0.00084 0.00000 -0.00695 -0.00714 0.87280 A49 0.88174 -0.00090 0.00000 -0.00752 -0.00785 0.87389 A50 2.12953 0.00162 0.00000 0.03245 0.03234 2.16187 A51 1.67400 0.00153 0.00000 0.01996 0.01992 1.69392 A52 0.76073 -0.00048 0.00000 -0.00121 -0.00150 0.75923 A53 2.12379 0.00125 0.00000 0.01802 0.01790 2.14169 A54 1.33647 0.00210 0.00000 0.03482 0.03504 1.37151 A55 1.21712 0.00209 0.00000 0.03419 0.03454 1.25166 A56 1.47260 0.00145 0.00000 0.01705 0.01724 1.48984 A57 1.32904 0.00251 0.00000 0.03982 0.03992 1.36896 A58 1.88994 0.00170 0.00000 0.03410 0.03402 1.92396 A59 2.12530 -0.00006 0.00000 -0.00045 -0.00195 2.12335 A60 2.12346 -0.00009 0.00000 -0.00355 -0.00536 2.11810 A61 2.03389 0.00035 0.00000 0.00727 0.00557 2.03947 A62 0.79094 -0.00062 0.00000 -0.00596 -0.00625 0.78469 A63 2.06962 0.00190 0.00000 0.02666 0.02651 2.09612 A64 1.37664 0.00180 0.00000 0.02620 0.02622 1.40286 A65 1.19712 0.00213 0.00000 0.03273 0.03301 1.23013 A66 1.39337 0.00213 0.00000 0.02656 0.02670 1.42006 A67 1.89556 0.00167 0.00000 0.02925 0.02915 1.92470 A68 2.13016 0.00016 0.00000 -0.00005 -0.00130 2.12886 A69 2.14059 0.00013 0.00000 -0.00050 -0.00260 2.13800 A70 2.01086 0.00009 0.00000 0.00599 0.00465 2.01550 A71 1.50401 -0.00115 0.00000 -0.02295 -0.02318 1.48082 D1 0.02001 -0.00476 0.00000 -0.06309 -0.06312 -0.04311 D2 3.09383 0.00277 0.00000 0.04519 0.04507 3.13891 D3 1.54665 -0.00004 0.00000 0.00228 0.00234 1.54899 D4 1.54062 -0.00021 0.00000 0.00164 0.00176 1.54238 D5 -3.09496 -0.00043 0.00000 -0.00419 -0.00431 -3.09927 D6 -0.02114 0.00710 0.00000 0.10409 0.10388 0.08274 D7 -1.56832 0.00429 0.00000 0.06118 0.06115 -1.50717 D8 -1.57435 0.00412 0.00000 0.06054 0.06056 -1.51378 D9 -2.02376 -0.00382 0.00000 -0.05564 -0.05557 -2.07933 D10 1.05006 0.00371 0.00000 0.05264 0.05262 1.10269 D11 -0.49712 0.00090 0.00000 0.00973 0.00989 -0.48723 D12 -0.50315 0.00073 0.00000 0.00909 0.00930 -0.49384 D13 -1.66546 -0.00412 0.00000 -0.05608 -0.05611 -1.72157 D14 1.40836 0.00341 0.00000 0.05219 0.05208 1.46044 D15 -0.13882 0.00060 0.00000 0.00928 0.00935 -0.12947 D16 -0.14485 0.00043 0.00000 0.00865 0.00876 -0.13608 D17 -0.02364 0.00432 0.00000 0.06722 0.06712 0.04348 D18 3.12839 -0.00291 0.00000 -0.04422 -0.04416 3.08423 D19 -1.61177 0.00074 0.00000 0.01172 0.01159 -1.60018 D20 3.09129 -0.00002 0.00000 0.00822 0.00822 3.09951 D21 -0.03987 -0.00725 0.00000 -0.10321 -0.10306 -0.14293 D22 1.50316 -0.00360 0.00000 -0.04727 -0.04731 1.45585 D23 2.04237 0.00314 0.00000 0.05093 0.05101 2.09337 D24 -1.08879 -0.00409 0.00000 -0.06050 -0.06027 -1.14907 D25 0.45424 -0.00044 0.00000 -0.00456 -0.00452 0.44971 D26 1.70635 0.00341 0.00000 0.05082 0.05086 1.75721 D27 -1.42480 -0.00382 0.00000 -0.06062 -0.06043 -1.48523 D28 0.11823 -0.00017 0.00000 -0.00468 -0.00468 0.11355 D29 -2.42680 -0.00024 0.00000 -0.00622 -0.00615 -2.43295 D30 -3.13730 -0.00001 0.00000 -0.00069 -0.00065 -3.13795 D31 -1.13112 -0.00098 0.00000 -0.01589 -0.01574 -1.14686 D32 1.82071 0.00067 0.00000 0.00960 0.00962 1.83033 D33 1.11021 0.00091 0.00000 0.01513 0.01512 1.12533 D34 3.11638 -0.00007 0.00000 -0.00007 0.00004 3.11642 D35 3.10025 0.00018 0.00000 0.00298 0.00298 3.10323 D36 2.38975 0.00042 0.00000 0.00851 0.00847 2.39823 D37 -1.88726 -0.00055 0.00000 -0.00669 -0.00661 -1.89387 D38 -1.69451 -0.00043 0.00000 -0.00947 -0.00946 -1.70396 D39 -2.40501 -0.00020 0.00000 -0.00394 -0.00396 -2.40897 D40 -0.39883 -0.00117 0.00000 -0.01914 -0.01904 -0.41787 D41 1.50563 -0.00013 0.00000 -0.00489 -0.00490 1.50073 D42 2.51003 0.00000 0.00000 0.00000 -0.00010 2.50994 D43 2.01678 -0.00058 0.00000 -0.00910 -0.00897 2.00781 D44 -2.58014 -0.00098 0.00000 -0.01227 -0.01245 -2.59259 D45 -1.57573 -0.00084 0.00000 -0.00737 -0.00766 -1.58339 D46 -2.06899 -0.00143 0.00000 -0.01648 -0.01652 -2.08551 D47 2.75924 0.00006 0.00000 -0.00272 -0.00278 2.75645 D48 -2.51954 0.00020 0.00000 0.00217 0.00202 -2.51752 D49 -3.01280 -0.00039 0.00000 -0.00693 -0.00685 -3.01965 D50 3.02336 0.00162 0.00000 0.02646 0.02620 3.04956 D51 0.94003 0.00150 0.00000 0.02668 0.02647 0.96649 D52 0.50158 0.00144 0.00000 0.02270 0.02248 0.52406 D53 1.05765 0.00112 0.00000 0.01882 0.01877 1.07643 D54 1.53680 0.00079 0.00000 0.01660 0.01657 1.55337 D55 -1.93710 0.00042 0.00000 0.00135 0.00128 -1.93582 D56 2.12257 0.00117 0.00000 0.01270 0.01264 2.13521 D57 -1.44795 -0.00002 0.00000 0.00195 0.00195 -1.44600 D58 2.61173 0.00073 0.00000 0.01330 0.01330 2.62503 D59 -2.46693 0.00000 0.00000 -0.00042 -0.00046 -2.46739 D60 1.59275 0.00075 0.00000 0.01093 0.01090 1.60365 D61 -0.98710 0.00153 0.00000 0.02014 0.02003 -0.96707 D62 1.97314 0.00144 0.00000 0.02050 0.02054 1.99368 D63 0.46019 -0.00070 0.00000 -0.00688 -0.00703 0.45315 D64 0.45697 -0.00052 0.00000 -0.00747 -0.00756 0.44941 D65 0.86947 -0.00100 0.00000 -0.00968 -0.00979 0.85968 D66 2.08912 0.00309 0.00000 0.05099 0.05097 2.14009 D67 -1.01616 -0.00389 0.00000 -0.06005 -0.05993 -1.07608 D68 0.09266 -0.00041 0.00000 -0.00447 -0.00461 0.08805 D69 0.08944 -0.00024 0.00000 -0.00506 -0.00514 0.08431 D70 0.50195 -0.00072 0.00000 -0.00728 -0.00737 0.49458 D71 1.72160 0.00338 0.00000 0.05340 0.05340 1.77499 D72 -1.38368 -0.00361 0.00000 -0.05764 -0.05750 -1.44118 D73 -1.67676 0.00026 0.00000 0.00663 0.00649 -1.67027 D74 -1.67998 0.00043 0.00000 0.00604 0.00596 -1.67402 D75 -1.26748 -0.00005 0.00000 0.00383 0.00374 -1.26374 D76 -0.04783 0.00405 0.00000 0.06450 0.06450 0.01667 D77 3.13008 -0.00293 0.00000 -0.04654 -0.04640 3.08368 D78 1.46388 -0.00388 0.00000 -0.04939 -0.04953 1.41435 D79 1.46067 -0.00371 0.00000 -0.04998 -0.05006 1.41060 D80 1.87317 -0.00419 0.00000 -0.05219 -0.05229 1.82088 D81 3.09282 -0.00009 0.00000 0.00848 0.00847 3.10129 D82 -0.01246 -0.00707 0.00000 -0.10256 -0.10242 -0.11488 D83 -0.47856 0.00052 0.00000 0.00985 0.00986 -0.46870 D84 -2.13129 -0.00324 0.00000 -0.04272 -0.04271 -2.17400 D85 0.94705 0.00437 0.00000 0.06641 0.06629 1.01335 D86 1.70156 -0.00084 0.00000 -0.00927 -0.00922 1.69234 D87 0.04883 -0.00460 0.00000 -0.06184 -0.06179 -0.01295 D88 3.12717 0.00302 0.00000 0.04729 0.04721 -3.10880 D89 -1.43908 0.00331 0.00000 0.04690 0.04695 -1.39213 D90 -3.09181 -0.00044 0.00000 -0.00567 -0.00561 -3.09743 D91 -0.01347 0.00717 0.00000 0.10346 0.10338 0.08991 D92 0.94640 -0.00141 0.00000 -0.02008 -0.01980 0.92660 D93 0.56723 -0.00092 0.00000 -0.01339 -0.01341 0.55382 D94 -0.99165 -0.00481 0.00000 -0.06970 -0.06958 -1.06123 D95 2.09069 0.00232 0.00000 0.03235 0.03266 2.12335 Item Value Threshold Converged? Maximum Force 0.008743 0.000450 NO RMS Force 0.002447 0.000300 NO Maximum Displacement 0.065495 0.001800 NO RMS Displacement 0.014325 0.001200 NO Predicted change in Energy=-1.491533D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023432 -2.381315 -0.346459 2 1 0 -0.009477 -2.955685 0.561681 3 6 0 -1.148833 -1.908835 -0.880438 4 1 0 -2.101865 -2.126285 -0.442686 5 1 0 -1.153308 -1.332610 -1.780255 6 6 0 1.239556 -2.054257 -0.889493 7 1 0 2.163452 -2.385987 -0.459194 8 1 0 1.309786 -1.528104 -1.820457 9 6 0 0.091863 0.323338 -0.272311 10 1 0 0.122824 0.998304 -1.108160 11 6 0 1.271355 -0.181390 0.216714 12 1 0 2.217410 0.092629 -0.203997 13 1 0 1.291028 -0.813130 1.077547 14 6 0 -1.125199 -0.060138 0.232599 15 1 0 -2.048602 0.302626 -0.174350 16 1 0 -1.218007 -0.705103 1.079907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075036 0.000000 3 C 1.372071 2.115121 0.000000 4 H 2.142706 2.464700 1.071066 0.000000 5 H 2.130791 3.070405 1.068515 1.821750 0.000000 6 C 1.371426 2.116262 2.392830 3.371932 2.653305 7 H 2.142992 2.467462 3.372886 4.273249 3.722325 8 H 2.134326 3.074578 2.659587 3.727659 2.471167 9 C 2.706533 3.384938 2.625213 3.292738 2.562520 10 H 3.465818 4.294171 3.181262 3.892963 2.741055 11 C 2.591166 3.075102 3.169404 3.949183 3.345472 12 H 3.309717 3.851949 3.974296 4.861758 3.984675 13 H 2.468561 2.558901 3.314694 3.942995 3.796270 14 C 2.653775 3.120468 2.158029 2.383034 2.381502 15 H 3.395068 3.913612 2.489720 2.444269 2.460585 16 H 2.526930 2.606573 2.301458 2.262577 2.928904 6 7 8 9 10 6 C 0.000000 7 H 1.071814 0.000000 8 H 1.071664 1.821468 0.000000 9 C 2.711285 3.415677 2.703318 0.000000 10 H 3.257765 4.004841 2.880795 1.074794 0.000000 11 C 2.175393 2.472436 2.442372 1.372988 2.113314 12 H 2.456669 2.492303 2.462417 2.139122 2.454598 13 H 2.326432 2.365708 2.984956 2.133465 3.069741 14 C 3.290542 4.086977 3.507009 1.372308 2.115537 15 H 4.108322 5.005115 4.164134 2.142806 2.463952 16 H 3.426130 4.077802 3.934359 2.145214 3.080107 11 12 13 14 15 11 C 0.000000 12 H 1.071029 0.000000 13 H 1.067950 1.822344 0.000000 14 C 2.399672 3.374462 2.668162 0.000000 15 H 3.377768 4.271280 3.737016 1.072323 0.000000 16 H 2.686317 3.753248 2.511361 1.068889 1.810681 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 -1.072830 -0.722170 -0.342569 2 1 0 -1.315692 -0.909581 -1.372908 3 6 0 -0.180756 -1.547793 0.293928 4 1 0 0.253623 -2.398125 -0.191285 5 1 0 0.085574 -1.389714 1.316574 6 6 0 -1.583305 0.390798 0.275110 7 1 0 -2.251204 1.063866 -0.224566 8 1 0 -1.404841 0.581409 1.314476 9 6 0 1.104862 0.740899 0.322569 10 1 0 1.446918 0.989380 1.310717 11 6 0 0.172500 1.549240 -0.279412 12 1 0 -0.208300 2.425407 0.204765 13 1 0 -0.155947 1.369510 -1.279579 14 6 0 1.561345 -0.407672 -0.273786 15 1 0 2.259496 -1.060818 0.211871 16 1 0 1.279474 -0.691142 -1.265107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6092296 4.0287358 2.5122163 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8766932873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.586938952 A.U. after 14 cycles Convg = 0.5468D-08 -V/T = 2.0008 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 -0.005025001 -0.045729715 -0.030091987 2 1 0.000287688 0.000471300 0.000347401 3 6 -0.002643205 0.022845406 0.020858992 4 1 -0.001562870 -0.011007752 -0.006646037 5 1 -0.001674883 -0.013036866 -0.009942245 6 6 0.000456350 0.025003367 0.018322786 7 1 -0.000278379 -0.007418165 -0.003675215 8 1 -0.000730911 -0.010355592 -0.005264086 9 6 0.005999272 0.040028599 0.029205264 10 1 -0.000698760 -0.001398873 -0.001224853 11 6 0.002062350 -0.020525621 -0.022788227 12 1 0.001683343 0.008225329 0.005791109 13 1 0.002256497 0.014582029 0.011452955 14 6 -0.002974501 -0.024880144 -0.022682974 15 1 0.000455375 0.007302150 0.003615631 16 1 0.002387635 0.015894547 0.012721484 ------------------------------------------------------------------- Cartesian Forces: Max 0.045729715 RMS 0.015215889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006740122 RMS 0.002010619 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02760 0.00596 0.00618 0.00795 0.00824 Eigenvalues --- 0.01070 0.01119 0.01159 0.01229 0.01329 Eigenvalues --- 0.01378 0.01462 0.01597 0.01765 0.01939 Eigenvalues --- 0.02042 0.02266 0.02414 0.02687 0.03750 Eigenvalues --- 0.04348 0.04494 0.05081 0.05654 0.05838 Eigenvalues --- 0.06466 0.07192 0.08837 0.17662 0.19047 Eigenvalues --- 0.20815 0.22154 0.24952 0.26070 0.27403 Eigenvalues --- 0.27725 0.30998 0.31728 0.32611 0.37266 Eigenvalues --- 0.39106 0.39157 Eigenvectors required to have negative eigenvalues: R19 R11 R22 R12 D5 1 -0.30508 0.28134 -0.17750 0.17508 0.16875 D81 R20 R23 D1 D17 1 0.16190 -0.15877 -0.15668 0.14818 0.14645 RFO step: Lambda0=1.016182372D-06 Lambda=-2.26977819D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.01421315 RMS(Int)= 0.00060699 Iteration 2 RMS(Cart)= 0.00035939 RMS(Int)= 0.00048759 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00048759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03152 0.00003 0.00000 -0.00008 -0.00008 2.03145 R2 2.59284 0.00091 0.00000 0.00393 0.00366 2.59650 R3 2.59162 0.00001 0.00000 0.00370 0.00399 2.59561 R4 5.11461 0.00655 0.00000 0.09191 0.09187 5.20647 R5 4.89659 0.00368 0.00000 0.05210 0.05186 4.94845 R6 4.66490 0.00674 0.00000 0.11575 0.11612 4.78102 R7 4.77521 0.00528 0.00000 0.08392 0.08417 4.85938 R8 2.02402 -0.00027 0.00000 0.00049 0.00071 2.02473 R9 2.01920 -0.00001 0.00000 0.00093 0.00103 2.02023 R10 4.96093 0.00332 0.00000 0.04358 0.04350 5.00443 R11 4.07808 -0.00121 0.00000 -0.03481 -0.03478 4.04331 R12 4.70489 0.00165 0.00000 0.01601 0.01566 4.72055 R13 4.34913 0.00209 0.00000 0.03882 0.03875 4.38788 R14 4.50328 0.00346 0.00000 0.05407 0.05375 4.55703 R15 4.84246 0.00576 0.00000 0.09764 0.09783 4.94029 R16 4.50039 0.00141 0.00000 0.02139 0.02135 4.52174 R17 2.02544 0.00001 0.00000 0.00082 0.00108 2.02652 R18 2.02515 -0.00013 0.00000 0.00011 0.00033 2.02548 R19 4.11090 -0.00135 0.00000 -0.04039 -0.04038 4.07051 R20 4.64243 0.00251 0.00000 0.03258 0.03243 4.67486 R21 4.39632 0.00210 0.00000 0.03433 0.03407 4.43039 R22 4.67223 0.00145 0.00000 0.01404 0.01378 4.68600 R23 4.61541 0.00125 0.00000 0.00872 0.00887 4.62428 R24 2.03107 0.00005 0.00000 -0.00006 -0.00006 2.03101 R25 2.59457 0.00081 0.00000 0.00380 0.00373 2.59830 R26 2.59329 0.00019 0.00000 0.00390 0.00402 2.59730 R27 2.02395 0.00012 0.00000 0.00099 0.00116 2.02511 R28 2.01813 -0.00037 0.00000 0.00061 0.00081 2.01895 R29 2.02640 0.00003 0.00000 0.00094 0.00126 2.02766 R30 2.01991 -0.00025 0.00000 0.00044 0.00073 2.02064 A1 2.07897 -0.00005 0.00000 -0.00025 -0.00039 2.07858 A2 2.08180 0.00001 0.00000 -0.00019 -0.00037 2.08143 A3 2.10777 -0.00010 0.00000 0.00046 0.00033 2.10810 A4 1.85954 0.00033 0.00000 0.00711 0.00694 1.86649 A5 1.43824 0.00076 0.00000 0.01210 0.01215 1.45038 A6 1.43290 0.00078 0.00000 0.01225 0.01232 1.44522 A7 2.11929 -0.00021 0.00000 -0.00383 -0.00496 2.11433 A8 1.77593 -0.00143 0.00000 -0.02209 -0.02204 1.75389 A9 2.03137 -0.00231 0.00000 -0.03629 -0.03628 1.99509 A10 1.31823 -0.00157 0.00000 -0.03013 -0.03011 1.28812 A11 2.09551 -0.00284 0.00000 -0.04983 -0.04997 2.04554 A12 0.84517 -0.00121 0.00000 -0.01919 -0.01921 0.82596 A13 0.84207 -0.00115 0.00000 -0.01653 -0.01673 0.82534 A14 1.10486 -0.00114 0.00000 -0.01787 -0.01808 1.08679 A15 1.05326 -0.00152 0.00000 -0.02644 -0.02649 1.02677 A16 2.13087 0.00005 0.00000 -0.00296 -0.00482 2.12606 A17 2.11416 -0.00042 0.00000 -0.00471 -0.00653 2.10763 A18 1.65581 0.00143 0.00000 0.02361 0.02355 1.67937 A19 2.09933 0.00121 0.00000 0.02113 0.02103 2.12035 A20 2.03749 0.00016 0.00000 0.00383 0.00193 2.03942 A21 2.09264 0.00210 0.00000 0.04071 0.04068 2.13332 A22 1.31073 0.00229 0.00000 0.04377 0.04401 1.35474 A23 1.29877 0.00260 0.00000 0.04539 0.04582 1.34458 A24 1.32669 0.00154 0.00000 0.02816 0.02851 1.35519 A25 2.02097 0.00117 0.00000 0.02629 0.02618 2.04714 A26 0.86301 -0.00046 0.00000 -0.00570 -0.00592 0.85710 A27 0.89203 -0.00066 0.00000 -0.00915 -0.00960 0.88243 A28 0.77130 -0.00037 0.00000 -0.00314 -0.00341 0.76789 A29 2.13129 -0.00001 0.00000 -0.00462 -0.00616 2.12513 A30 2.11668 -0.00023 0.00000 -0.00572 -0.00745 2.10923 A31 2.03855 0.00195 0.00000 0.03501 0.03494 2.07350 A32 2.03111 -0.00026 0.00000 0.00135 -0.00035 2.03076 A33 1.38507 0.00135 0.00000 0.02700 0.02712 1.41219 A34 1.37617 0.00162 0.00000 0.02694 0.02731 1.40348 A35 1.35641 0.00155 0.00000 0.02750 0.02768 1.38409 A36 2.06137 0.00116 0.00000 0.02318 0.02311 2.08448 A37 0.77995 -0.00045 0.00000 -0.00524 -0.00556 0.77439 A38 0.83095 -0.00102 0.00000 -0.01694 -0.01708 0.81387 A39 2.22305 -0.00043 0.00000 -0.00862 -0.00869 2.21436 A40 1.27491 -0.00128 0.00000 -0.02320 -0.02335 1.25156 A41 1.94705 0.00007 0.00000 -0.00020 -0.00026 1.94679 A42 1.74765 -0.00120 0.00000 -0.01792 -0.01806 1.72959 A43 1.53297 0.00045 0.00000 0.00520 0.00524 1.53821 A44 1.97086 -0.00188 0.00000 -0.02895 -0.02912 1.94174 A45 2.07499 0.00007 0.00000 0.00054 0.00046 2.07545 A46 2.07964 0.00004 0.00000 -0.00019 -0.00040 2.07924 A47 2.12717 -0.00028 0.00000 -0.00314 -0.00427 2.12291 A48 0.87280 -0.00052 0.00000 -0.00709 -0.00730 0.86550 A49 0.87389 -0.00060 0.00000 -0.00724 -0.00757 0.86632 A50 2.16187 0.00156 0.00000 0.03208 0.03201 2.19388 A51 1.69392 0.00119 0.00000 0.01851 0.01849 1.71241 A52 0.75923 -0.00032 0.00000 -0.00146 -0.00177 0.75747 A53 2.14169 0.00100 0.00000 0.01658 0.01646 2.15815 A54 1.37151 0.00182 0.00000 0.03543 0.03569 1.40720 A55 1.25166 0.00189 0.00000 0.03538 0.03578 1.28744 A56 1.48984 0.00118 0.00000 0.01702 0.01724 1.50708 A57 1.36896 0.00211 0.00000 0.03848 0.03861 1.40758 A58 1.92396 0.00166 0.00000 0.03634 0.03630 1.96026 A59 2.12335 -0.00013 0.00000 -0.00297 -0.00437 2.11899 A60 2.11810 -0.00033 0.00000 -0.00576 -0.00758 2.11051 A61 2.03947 0.00009 0.00000 0.00195 0.00009 2.03956 A62 0.78469 -0.00046 0.00000 -0.00568 -0.00604 0.77865 A63 2.09612 0.00157 0.00000 0.02812 0.02796 2.12408 A64 1.40286 0.00148 0.00000 0.02710 0.02718 1.43004 A65 1.23013 0.00194 0.00000 0.03800 0.03843 1.26856 A66 1.42006 0.00168 0.00000 0.02627 0.02645 1.44652 A67 1.92470 0.00161 0.00000 0.03537 0.03536 1.96007 A68 2.12886 -0.00003 0.00000 -0.00267 -0.00411 2.12474 A69 2.13800 -0.00022 0.00000 -0.00551 -0.00792 2.13007 A70 2.01550 0.00002 0.00000 0.00391 0.00222 2.01773 A71 1.48082 -0.00118 0.00000 -0.02869 -0.02902 1.45181 D1 -0.04311 -0.00390 0.00000 -0.06699 -0.06691 -0.11002 D2 3.13891 0.00244 0.00000 0.04973 0.04954 -3.09474 D3 1.54899 0.00002 0.00000 0.00249 0.00257 1.55156 D4 1.54238 -0.00007 0.00000 0.00250 0.00264 1.54502 D5 -3.09927 -0.00040 0.00000 -0.00872 -0.00872 -3.10799 D6 0.08274 0.00594 0.00000 0.10800 0.10773 0.19048 D7 -1.50717 0.00351 0.00000 0.06076 0.06076 -1.44642 D8 -1.51378 0.00343 0.00000 0.06077 0.06083 -1.45296 D9 -2.07933 -0.00325 0.00000 -0.05971 -0.05952 -2.13884 D10 1.10269 0.00309 0.00000 0.05701 0.05693 1.15962 D11 -0.48723 0.00067 0.00000 0.00977 0.00996 -0.47727 D12 -0.49384 0.00058 0.00000 0.00978 0.01003 -0.48381 D13 -1.72157 -0.00342 0.00000 -0.05999 -0.05994 -1.78151 D14 1.46044 0.00292 0.00000 0.05673 0.05651 1.51695 D15 -0.12947 0.00050 0.00000 0.00949 0.00953 -0.11994 D16 -0.13608 0.00041 0.00000 0.00950 0.00961 -0.12648 D17 0.04348 0.00368 0.00000 0.06573 0.06554 0.10902 D18 3.08423 -0.00246 0.00000 -0.04425 -0.04412 3.04010 D19 -1.60018 0.00062 0.00000 0.00977 0.00965 -1.59053 D20 3.09951 0.00017 0.00000 0.00737 0.00726 3.10677 D21 -0.14293 -0.00597 0.00000 -0.10262 -0.10241 -0.24534 D22 1.45585 -0.00288 0.00000 -0.04859 -0.04864 1.40721 D23 2.09337 0.00278 0.00000 0.05126 0.05119 2.14457 D24 -1.14907 -0.00336 0.00000 -0.05872 -0.05847 -1.20754 D25 0.44971 -0.00027 0.00000 -0.00470 -0.00470 0.44502 D26 1.75721 0.00288 0.00000 0.04947 0.04944 1.80665 D27 -1.48523 -0.00327 0.00000 -0.06052 -0.06022 -1.54545 D28 0.11355 -0.00018 0.00000 -0.00650 -0.00645 0.10710 D29 -2.43295 -0.00014 0.00000 -0.00469 -0.00464 -2.43759 D30 -3.13795 0.00000 0.00000 -0.00008 -0.00004 -3.13799 D31 -1.14686 -0.00084 0.00000 -0.01663 -0.01645 -1.16331 D32 1.83033 0.00069 0.00000 0.01169 0.01174 1.84206 D33 1.12533 0.00083 0.00000 0.01630 0.01633 1.14166 D34 3.11642 -0.00001 0.00000 -0.00025 -0.00007 3.11634 D35 3.10323 0.00015 0.00000 0.00394 0.00389 3.10712 D36 2.39823 0.00029 0.00000 0.00855 0.00849 2.40672 D37 -1.89387 -0.00055 0.00000 -0.00800 -0.00792 -1.90179 D38 -1.70396 -0.00031 0.00000 -0.00850 -0.00849 -1.71246 D39 -2.40897 -0.00017 0.00000 -0.00389 -0.00389 -2.41286 D40 -0.41787 -0.00101 0.00000 -0.02044 -0.02030 -0.43818 D41 1.50073 -0.00019 0.00000 -0.00655 -0.00655 1.49418 D42 2.50994 -0.00012 0.00000 -0.00194 -0.00205 2.50789 D43 2.00781 -0.00050 0.00000 -0.00881 -0.00864 1.99917 D44 -2.59259 -0.00082 0.00000 -0.01485 -0.01502 -2.60761 D45 -1.58339 -0.00075 0.00000 -0.01023 -0.01052 -1.59391 D46 -2.08551 -0.00114 0.00000 -0.01711 -0.01711 -2.10262 D47 2.75645 0.00002 0.00000 -0.00462 -0.00463 2.75182 D48 -2.51752 0.00009 0.00000 0.00000 -0.00013 -2.51766 D49 -3.01965 -0.00030 0.00000 -0.00688 -0.00672 -3.02637 D50 3.04956 0.00143 0.00000 0.02917 0.02890 3.07846 D51 0.96649 0.00143 0.00000 0.03049 0.03026 0.99675 D52 0.52406 0.00126 0.00000 0.02475 0.02456 0.54862 D53 1.07643 0.00110 0.00000 0.02169 0.02169 1.09812 D54 1.55337 0.00084 0.00000 0.01951 0.01948 1.57285 D55 -1.93582 0.00026 0.00000 -0.00008 -0.00022 -1.93604 D56 2.13521 0.00089 0.00000 0.01061 0.01049 2.14570 D57 -1.44600 0.00003 0.00000 0.00234 0.00234 -1.44367 D58 2.62503 0.00066 0.00000 0.01302 0.01304 2.63807 D59 -2.46739 0.00001 0.00000 -0.00038 -0.00038 -2.46777 D60 1.60365 0.00064 0.00000 0.01030 0.01033 1.61398 D61 -0.96707 0.00121 0.00000 0.02052 0.02052 -0.94654 D62 1.99368 0.00108 0.00000 0.01763 0.01770 2.01137 D63 0.45315 -0.00048 0.00000 -0.00648 -0.00667 0.44648 D64 0.44941 -0.00044 0.00000 -0.00806 -0.00820 0.44121 D65 0.85968 -0.00068 0.00000 -0.00831 -0.00846 0.85122 D66 2.14009 0.00269 0.00000 0.05023 0.05011 2.19020 D67 -1.07608 -0.00332 0.00000 -0.06094 -0.06079 -1.13687 D68 0.08805 -0.00031 0.00000 -0.00467 -0.00479 0.08327 D69 0.08431 -0.00026 0.00000 -0.00625 -0.00631 0.07799 D70 0.49458 -0.00050 0.00000 -0.00650 -0.00658 0.48800 D71 1.77499 0.00286 0.00000 0.05204 0.05199 1.82699 D72 -1.44118 -0.00315 0.00000 -0.05913 -0.05890 -1.50009 D73 -1.67027 0.00029 0.00000 0.00706 0.00693 -1.66334 D74 -1.67402 0.00034 0.00000 0.00549 0.00540 -1.66861 D75 -1.26374 0.00010 0.00000 0.00523 0.00514 -1.25860 D76 0.01667 0.00346 0.00000 0.06377 0.06371 0.08038 D77 3.08368 -0.00254 0.00000 -0.04740 -0.04719 3.03649 D78 1.41435 -0.00305 0.00000 -0.05035 -0.05050 1.36385 D79 1.41060 -0.00300 0.00000 -0.05192 -0.05203 1.35857 D80 1.82088 -0.00324 0.00000 -0.05218 -0.05229 1.76859 D81 3.10129 0.00012 0.00000 0.00636 0.00628 3.10757 D82 -0.11488 -0.00588 0.00000 -0.10481 -0.10462 -0.21950 D83 -0.46870 0.00040 0.00000 0.00945 0.00947 -0.45923 D84 -2.17400 -0.00270 0.00000 -0.04541 -0.04530 -2.21930 D85 1.01335 0.00373 0.00000 0.07237 0.07208 1.08543 D86 1.69234 -0.00068 0.00000 -0.01126 -0.01119 1.68116 D87 -0.01295 -0.00379 0.00000 -0.06612 -0.06596 -0.07891 D88 -3.10880 0.00264 0.00000 0.05166 0.05142 -3.05737 D89 -1.39213 0.00267 0.00000 0.04628 0.04634 -1.34579 D90 -3.09743 -0.00044 0.00000 -0.00858 -0.00843 -3.10586 D91 0.08991 0.00600 0.00000 0.10920 0.10895 0.19886 D92 0.92660 -0.00102 0.00000 -0.01886 -0.01854 0.90806 D93 0.55382 -0.00065 0.00000 -0.01156 -0.01152 0.54230 D94 -1.06123 -0.00397 0.00000 -0.07342 -0.07300 -1.13423 D95 2.12335 0.00208 0.00000 0.03739 0.03778 2.16114 Item Value Threshold Converged? Maximum Force 0.006740 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.065358 0.001800 NO RMS Displacement 0.014277 0.001200 NO Predicted change in Energy=-1.230081D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017004 -2.407396 -0.359004 2 1 0 -0.014866 -2.988916 0.544562 3 6 0 -1.154773 -1.906699 -0.872955 4 1 0 -2.108518 -2.160872 -0.456115 5 1 0 -1.159534 -1.361296 -1.792412 6 6 0 1.234426 -2.041740 -0.879377 7 1 0 2.156121 -2.401740 -0.465983 8 1 0 1.300170 -1.542730 -1.825686 9 6 0 0.098630 0.344851 -0.262516 10 1 0 0.129139 1.018867 -1.099110 11 6 0 1.277275 -0.183379 0.208957 12 1 0 2.224296 0.118553 -0.191544 13 1 0 1.296011 -0.779533 1.095346 14 6 0 -1.120311 -0.067730 0.220211 15 1 0 -2.042068 0.319785 -0.169023 16 1 0 -1.207585 -0.675968 1.095301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074995 0.000000 3 C 1.374010 2.116586 0.000000 4 H 2.141973 2.463816 1.071443 0.000000 5 H 2.129137 3.069342 1.069059 1.823617 0.000000 6 C 1.373539 2.117894 2.393020 3.371738 2.650978 7 H 2.141798 2.465596 3.372344 4.271447 3.719611 8 H 2.131975 3.072271 2.658366 3.725181 2.466611 9 C 2.755147 3.431947 2.648232 3.344792 2.614287 10 H 3.507080 4.334134 3.202891 3.940976 2.794015 11 C 2.618609 3.106976 3.170996 3.976982 3.366155 12 H 3.358661 3.900265 3.998008 4.902964 4.025300 13 H 2.530006 2.627382 3.339319 3.988226 3.835010 14 C 2.665147 3.140150 2.139627 2.411475 2.392802 15 H 3.422482 3.945409 2.498008 2.498098 2.498057 16 H 2.571471 2.660004 2.321964 2.328844 2.968311 6 7 8 9 10 6 C 0.000000 7 H 1.072388 0.000000 8 H 1.071837 1.821906 0.000000 9 C 2.714105 3.437795 2.729498 0.000000 10 H 3.261481 4.026171 2.908781 1.074763 0.000000 11 C 2.154022 2.479726 2.447066 1.374961 2.115336 12 H 2.473828 2.536108 2.506849 2.138856 2.454368 13 H 2.344460 2.410206 3.019092 2.131139 3.067812 14 C 3.263525 4.080866 3.495718 1.374433 2.117174 15 H 4.100831 5.011953 4.169418 2.142885 2.463315 16 H 3.424632 4.090283 3.946172 2.142880 3.078105 11 12 13 14 15 11 C 0.000000 12 H 1.071641 0.000000 13 H 1.068381 1.823283 0.000000 14 C 2.400400 3.375003 2.666672 0.000000 15 H 3.378473 4.271166 3.734957 1.072989 0.000000 16 H 2.683798 3.750338 2.505737 1.069276 1.812843 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 -1.199809 -0.557689 -0.333232 2 1 0 -1.481603 -0.706222 -1.359947 3 6 0 -0.419713 -1.502343 0.288845 4 1 0 -0.166879 -2.428441 -0.186979 5 1 0 -0.159350 -1.402909 1.320936 6 6 0 -1.483172 0.641340 0.273929 7 1 0 -2.064572 1.398207 -0.215093 8 1 0 -1.298275 0.785017 1.319875 9 6 0 1.229692 0.569369 0.313377 10 1 0 1.610325 0.759115 1.300408 11 6 0 0.412117 1.505181 -0.275133 12 1 0 0.208236 2.444991 0.197734 13 1 0 0.093205 1.395700 -1.288911 14 6 0 1.462886 -0.653008 -0.270132 15 1 0 2.074589 -1.396827 0.203005 16 1 0 1.172317 -0.865736 -1.276943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6026020 4.0032406 2.4946116 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3744341520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599207213 A.U. after 13 cycles Convg = 0.3712D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003916133 -0.034155839 -0.024127760 2 1 0.000235591 0.000198427 0.000191272 3 6 -0.001931592 0.018978782 0.017257855 4 1 -0.001187749 -0.008351291 -0.005471210 5 1 -0.001899707 -0.010551706 -0.007736095 6 6 0.000411641 0.020105298 0.015215788 7 1 -0.000291872 -0.005532851 -0.003105147 8 1 -0.000093089 -0.007949449 -0.003726679 9 6 0.004229006 0.030090926 0.023049725 10 1 -0.000590846 -0.001193073 -0.001076000 11 6 0.001382608 -0.017420787 -0.018795338 12 1 0.001221416 0.006178436 0.004788785 13 1 0.002334456 0.011731007 0.009010740 14 6 -0.002281315 -0.020652999 -0.018282124 15 1 0.000674615 0.005348426 0.002840066 16 1 0.001702971 0.013176692 0.009966121 ------------------------------------------------------------------- Cartesian Forces: Max 0.034155839 RMS 0.012021916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005436872 RMS 0.001581609 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02736 0.00594 0.00615 0.00788 0.00826 Eigenvalues --- 0.01071 0.01107 0.01154 0.01220 0.01316 Eigenvalues --- 0.01365 0.01453 0.01585 0.01753 0.01928 Eigenvalues --- 0.02023 0.02250 0.02386 0.02653 0.03686 Eigenvalues --- 0.04266 0.04365 0.04994 0.05443 0.05705 Eigenvalues --- 0.06351 0.06836 0.08616 0.17441 0.18833 Eigenvalues --- 0.20633 0.21953 0.24686 0.25842 0.27300 Eigenvalues --- 0.27545 0.30820 0.31591 0.32451 0.37123 Eigenvalues --- 0.39104 0.39154 Eigenvectors required to have negative eigenvalues: R19 R11 R22 R12 D5 1 -0.30799 0.28290 -0.17897 0.17645 0.16711 D81 R20 R23 D1 D17 1 0.16047 -0.15989 -0.15760 0.14642 0.14504 RFO step: Lambda0=1.584984630D-07 Lambda=-1.69705632D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.01405298 RMS(Int)= 0.00066987 Iteration 2 RMS(Cart)= 0.00039060 RMS(Int)= 0.00053238 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00053238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03145 0.00005 0.00000 0.00008 0.00008 2.03152 R2 2.59650 0.00097 0.00000 0.00522 0.00485 2.60135 R3 2.59561 0.00045 0.00000 0.00548 0.00578 2.60140 R4 5.20647 0.00464 0.00000 0.08266 0.08265 5.28912 R5 4.94845 0.00263 0.00000 0.04647 0.04620 4.99465 R6 4.78102 0.00544 0.00000 0.11898 0.11930 4.90032 R7 4.85938 0.00420 0.00000 0.08770 0.08796 4.94733 R8 2.02473 -0.00002 0.00000 0.00129 0.00154 2.02627 R9 2.02023 0.00003 0.00000 0.00155 0.00170 2.02193 R10 5.00443 0.00224 0.00000 0.03510 0.03502 5.03945 R11 4.04331 -0.00135 0.00000 -0.04525 -0.04533 3.99798 R12 4.72055 0.00084 0.00000 0.00479 0.00443 4.72498 R13 4.38788 0.00168 0.00000 0.03976 0.03972 4.42760 R14 4.55703 0.00247 0.00000 0.04597 0.04564 4.60267 R15 4.94029 0.00458 0.00000 0.09802 0.09823 5.03852 R16 4.52174 0.00105 0.00000 0.01789 0.01782 4.53956 R17 2.02652 0.00007 0.00000 0.00132 0.00159 2.02811 R18 2.02548 -0.00007 0.00000 0.00074 0.00094 2.02642 R19 4.07051 -0.00150 0.00000 -0.04652 -0.04653 4.02398 R20 4.67486 0.00164 0.00000 0.02603 0.02590 4.70075 R21 4.43039 0.00157 0.00000 0.03301 0.03271 4.46310 R22 4.68600 0.00083 0.00000 0.00904 0.00884 4.69484 R23 4.62428 0.00068 0.00000 0.00070 0.00086 4.62514 R24 2.03101 0.00007 0.00000 0.00009 0.00009 2.03110 R25 2.59830 0.00100 0.00000 0.00502 0.00498 2.60328 R26 2.59730 0.00025 0.00000 0.00508 0.00518 2.60248 R27 2.02511 0.00020 0.00000 0.00141 0.00158 2.02668 R28 2.01895 -0.00016 0.00000 0.00174 0.00200 2.02095 R29 2.02766 0.00001 0.00000 0.00105 0.00143 2.02908 R30 2.02064 -0.00017 0.00000 0.00114 0.00154 2.02218 A1 2.07858 -0.00008 0.00000 -0.00130 -0.00141 2.07717 A2 2.08143 -0.00008 0.00000 -0.00173 -0.00190 2.07952 A3 2.10810 -0.00005 0.00000 0.00150 0.00132 2.10942 A4 1.86649 0.00024 0.00000 0.00732 0.00710 1.87359 A5 1.45038 0.00055 0.00000 0.01236 0.01240 1.46278 A6 1.44522 0.00061 0.00000 0.01266 0.01276 1.45798 A7 2.11433 -0.00017 0.00000 -0.00412 -0.00530 2.10903 A8 1.75389 -0.00098 0.00000 -0.02114 -0.02109 1.73280 A9 1.99509 -0.00165 0.00000 -0.03510 -0.03512 1.95998 A10 1.28812 -0.00120 0.00000 -0.02963 -0.02959 1.25853 A11 2.04554 -0.00218 0.00000 -0.04936 -0.04955 1.99599 A12 0.82596 -0.00081 0.00000 -0.01757 -0.01765 0.80831 A13 0.82534 -0.00086 0.00000 -0.01605 -0.01633 0.80901 A14 1.08679 -0.00077 0.00000 -0.01697 -0.01723 1.06955 A15 1.02677 -0.00105 0.00000 -0.02489 -0.02498 1.00179 A16 2.12606 -0.00014 0.00000 -0.00677 -0.00876 2.11730 A17 2.10763 -0.00042 0.00000 -0.00689 -0.00885 2.09878 A18 1.67937 0.00105 0.00000 0.02365 0.02356 1.70293 A19 2.12035 0.00090 0.00000 0.02205 0.02193 2.14228 A20 2.03942 -0.00010 0.00000 -0.00202 -0.00422 2.03520 A21 2.13332 0.00175 0.00000 0.04288 0.04291 2.17623 A22 1.35474 0.00188 0.00000 0.04538 0.04572 1.40047 A23 1.34458 0.00209 0.00000 0.04658 0.04712 1.39170 A24 1.35519 0.00130 0.00000 0.02997 0.03038 1.38558 A25 2.04714 0.00107 0.00000 0.02923 0.02912 2.07626 A26 0.85710 -0.00030 0.00000 -0.00444 -0.00472 0.85238 A27 0.88243 -0.00050 0.00000 -0.00884 -0.00936 0.87307 A28 0.76789 -0.00026 0.00000 -0.00270 -0.00303 0.76486 A29 2.12513 -0.00014 0.00000 -0.00783 -0.00936 2.11577 A30 2.10923 -0.00033 0.00000 -0.00732 -0.00894 2.10029 A31 2.07350 0.00154 0.00000 0.03527 0.03519 2.10869 A32 2.03076 -0.00037 0.00000 -0.00353 -0.00525 2.02551 A33 1.41219 0.00111 0.00000 0.02806 0.02820 1.44040 A34 1.40348 0.00128 0.00000 0.02658 0.02704 1.43052 A35 1.38409 0.00123 0.00000 0.02482 0.02502 1.40911 A36 2.08448 0.00099 0.00000 0.02153 0.02144 2.10592 A37 0.77439 -0.00032 0.00000 -0.00560 -0.00596 0.76843 A38 0.81387 -0.00069 0.00000 -0.01554 -0.01578 0.79809 A39 2.21436 -0.00036 0.00000 -0.01053 -0.01061 2.20375 A40 1.25156 -0.00098 0.00000 -0.02343 -0.02368 1.22788 A41 1.94679 -0.00001 0.00000 -0.00221 -0.00225 1.94454 A42 1.72959 -0.00080 0.00000 -0.01589 -0.01609 1.71351 A43 1.53821 0.00026 0.00000 0.00288 0.00298 1.54118 A44 1.94174 -0.00132 0.00000 -0.02633 -0.02660 1.91514 A45 2.07545 -0.00001 0.00000 -0.00026 -0.00035 2.07511 A46 2.07924 -0.00003 0.00000 -0.00111 -0.00133 2.07791 A47 2.12291 -0.00022 0.00000 -0.00438 -0.00558 2.11733 A48 0.86550 -0.00028 0.00000 -0.00638 -0.00661 0.85889 A49 0.86632 -0.00035 0.00000 -0.00588 -0.00620 0.86012 A50 2.19388 0.00137 0.00000 0.03244 0.03240 2.22628 A51 1.71241 0.00087 0.00000 0.01746 0.01745 1.72986 A52 0.75747 -0.00022 0.00000 -0.00133 -0.00166 0.75581 A53 2.15815 0.00076 0.00000 0.01575 0.01563 2.17378 A54 1.40720 0.00147 0.00000 0.03592 0.03619 1.44339 A55 1.28744 0.00160 0.00000 0.03672 0.03718 1.32462 A56 1.50708 0.00092 0.00000 0.01738 0.01759 1.52467 A57 1.40758 0.00165 0.00000 0.03667 0.03684 1.44442 A58 1.96026 0.00149 0.00000 0.03938 0.03938 1.99964 A59 2.11899 -0.00015 0.00000 -0.00540 -0.00672 2.11226 A60 2.11051 -0.00043 0.00000 -0.00760 -0.00945 2.10107 A61 2.03956 -0.00017 0.00000 -0.00415 -0.00621 2.03335 A62 0.77865 -0.00035 0.00000 -0.00576 -0.00618 0.77247 A63 2.12408 0.00126 0.00000 0.02875 0.02863 2.15271 A64 1.43004 0.00116 0.00000 0.02706 0.02721 1.45725 A65 1.26856 0.00171 0.00000 0.04304 0.04362 1.31217 A66 1.44652 0.00124 0.00000 0.02455 0.02478 1.47130 A67 1.96007 0.00149 0.00000 0.04128 0.04139 2.00146 A68 2.12474 -0.00018 0.00000 -0.00613 -0.00769 2.11706 A69 2.13007 -0.00042 0.00000 -0.01048 -0.01313 2.11694 A70 2.01773 -0.00009 0.00000 0.00046 -0.00151 2.01621 A71 1.45181 -0.00114 0.00000 -0.03485 -0.03526 1.41655 D1 -0.11002 -0.00304 0.00000 -0.06730 -0.06711 -0.17712 D2 -3.09474 0.00206 0.00000 0.05410 0.05382 -3.04092 D3 1.55156 0.00004 0.00000 0.00339 0.00346 1.55502 D4 1.54502 0.00001 0.00000 0.00444 0.00458 1.54960 D5 -3.10799 -0.00034 0.00000 -0.00950 -0.00937 -3.11736 D6 0.19048 0.00477 0.00000 0.11191 0.11156 0.30203 D7 -1.44642 0.00274 0.00000 0.06120 0.06120 -1.38522 D8 -1.45296 0.00272 0.00000 0.06224 0.06232 -1.39064 D9 -2.13884 -0.00260 0.00000 -0.06071 -0.06038 -2.19922 D10 1.15962 0.00251 0.00000 0.06069 0.06055 1.22017 D11 -0.47727 0.00048 0.00000 0.00998 0.01019 -0.46709 D12 -0.48381 0.00046 0.00000 0.01103 0.01131 -0.47250 D13 -1.78151 -0.00269 0.00000 -0.06089 -0.06075 -1.84226 D14 1.51695 0.00241 0.00000 0.06052 0.06018 1.57713 D15 -0.11994 0.00039 0.00000 0.00981 0.00981 -0.11012 D16 -0.12648 0.00036 0.00000 0.01085 0.01094 -0.11554 D17 0.10902 0.00293 0.00000 0.06467 0.06437 0.17339 D18 3.04010 -0.00194 0.00000 -0.04324 -0.04309 2.99702 D19 -1.59053 0.00046 0.00000 0.00762 0.00747 -1.58306 D20 3.10677 0.00022 0.00000 0.00681 0.00659 3.11336 D21 -0.24534 -0.00465 0.00000 -0.10110 -0.10086 -0.34620 D22 1.40721 -0.00224 0.00000 -0.05024 -0.05030 1.35691 D23 2.14457 0.00230 0.00000 0.05222 0.05203 2.19660 D24 -1.20754 -0.00257 0.00000 -0.05569 -0.05542 -1.26296 D25 0.44502 -0.00016 0.00000 -0.00483 -0.00486 0.44015 D26 1.80665 0.00228 0.00000 0.04886 0.04879 1.85544 D27 -1.54545 -0.00258 0.00000 -0.05905 -0.05866 -1.60412 D28 0.10710 -0.00018 0.00000 -0.00819 -0.00810 0.09900 D29 -2.43759 -0.00003 0.00000 -0.00299 -0.00295 -2.44054 D30 -3.13799 0.00001 0.00000 0.00006 0.00011 -3.13789 D31 -1.16331 -0.00067 0.00000 -0.01673 -0.01652 -1.17983 D32 1.84206 0.00069 0.00000 0.01456 0.01464 1.85670 D33 1.14166 0.00073 0.00000 0.01761 0.01769 1.15935 D34 3.11634 0.00005 0.00000 0.00082 0.00106 3.11741 D35 3.10712 0.00012 0.00000 0.00455 0.00446 3.11158 D36 2.40672 0.00016 0.00000 0.00759 0.00752 2.41423 D37 -1.90179 -0.00052 0.00000 -0.00919 -0.00911 -1.91090 D38 -1.71246 -0.00017 0.00000 -0.00724 -0.00721 -1.71967 D39 -2.41286 -0.00013 0.00000 -0.00419 -0.00416 -2.41702 D40 -0.43818 -0.00080 0.00000 -0.02098 -0.02079 -0.45897 D41 1.49418 -0.00021 0.00000 -0.00830 -0.00826 1.48592 D42 2.50789 -0.00021 0.00000 -0.00437 -0.00448 2.50341 D43 1.99917 -0.00040 0.00000 -0.00839 -0.00818 1.99099 D44 -2.60761 -0.00068 0.00000 -0.01716 -0.01730 -2.62492 D45 -1.59391 -0.00069 0.00000 -0.01323 -0.01352 -1.60743 D46 -2.10262 -0.00088 0.00000 -0.01725 -0.01722 -2.11985 D47 2.75182 0.00001 0.00000 -0.00580 -0.00573 2.74609 D48 -2.51766 0.00000 0.00000 -0.00187 -0.00195 -2.51961 D49 -3.02637 -0.00018 0.00000 -0.00589 -0.00565 -3.03202 D50 3.07846 0.00119 0.00000 0.03114 0.03086 3.10932 D51 0.99675 0.00128 0.00000 0.03361 0.03336 1.03011 D52 0.54862 0.00105 0.00000 0.02603 0.02587 0.57449 D53 1.09812 0.00101 0.00000 0.02419 0.02423 1.12235 D54 1.57285 0.00081 0.00000 0.02206 0.02203 1.59488 D55 -1.93604 0.00013 0.00000 -0.00211 -0.00232 -1.93837 D56 2.14570 0.00064 0.00000 0.00890 0.00871 2.15441 D57 -1.44367 0.00005 0.00000 0.00247 0.00246 -1.44120 D58 2.63807 0.00056 0.00000 0.01347 0.01350 2.65158 D59 -2.46777 0.00003 0.00000 -0.00025 -0.00020 -2.46797 D60 1.61398 0.00054 0.00000 0.01076 0.01084 1.62481 D61 -0.94654 0.00092 0.00000 0.02006 0.02020 -0.92635 D62 2.01137 0.00070 0.00000 0.01418 0.01427 2.02564 D63 0.44648 -0.00033 0.00000 -0.00591 -0.00615 0.44033 D64 0.44121 -0.00035 0.00000 -0.00828 -0.00845 0.43275 D65 0.85122 -0.00041 0.00000 -0.00612 -0.00629 0.84492 D66 2.19020 0.00217 0.00000 0.04983 0.04962 2.23982 D67 -1.13687 -0.00268 0.00000 -0.06208 -0.06190 -1.19877 D68 0.08327 -0.00022 0.00000 -0.00441 -0.00451 0.07876 D69 0.07799 -0.00025 0.00000 -0.00677 -0.00682 0.07118 D70 0.48800 -0.00031 0.00000 -0.00461 -0.00466 0.48335 D71 1.82699 0.00227 0.00000 0.05134 0.05126 1.87824 D72 -1.50009 -0.00257 0.00000 -0.06057 -0.06026 -1.56035 D73 -1.66334 0.00029 0.00000 0.00873 0.00858 -1.65476 D74 -1.66861 0.00027 0.00000 0.00637 0.00627 -1.66234 D75 -1.25860 0.00020 0.00000 0.00853 0.00843 -1.25017 D76 0.08038 0.00279 0.00000 0.06448 0.06434 0.14472 D77 3.03649 -0.00206 0.00000 -0.04743 -0.04717 2.98932 D78 1.36385 -0.00230 0.00000 -0.04998 -0.05016 1.31369 D79 1.35857 -0.00233 0.00000 -0.05234 -0.05246 1.30611 D80 1.76859 -0.00239 0.00000 -0.05018 -0.05031 1.71828 D81 3.10757 0.00019 0.00000 0.00576 0.00561 3.11318 D82 -0.21950 -0.00465 0.00000 -0.10614 -0.10591 -0.32541 D83 -0.45923 0.00027 0.00000 0.00926 0.00927 -0.44996 D84 -2.21930 -0.00215 0.00000 -0.04537 -0.04513 -2.26442 D85 1.08543 0.00306 0.00000 0.07750 0.07706 1.16249 D86 1.68116 -0.00057 0.00000 -0.01331 -0.01327 1.66789 D87 -0.07891 -0.00300 0.00000 -0.06793 -0.06766 -0.14658 D88 -3.05737 0.00221 0.00000 0.05493 0.05452 -3.00285 D89 -1.34579 0.00202 0.00000 0.04548 0.04550 -1.30029 D90 -3.10586 -0.00040 0.00000 -0.00915 -0.00890 -3.11476 D91 0.19886 0.00481 0.00000 0.11371 0.11329 0.31215 D92 0.90806 -0.00068 0.00000 -0.01762 -0.01719 0.89087 D93 0.54230 -0.00038 0.00000 -0.00901 -0.00885 0.53345 D94 -1.13423 -0.00311 0.00000 -0.07528 -0.07452 -1.20875 D95 2.16114 0.00180 0.00000 0.04104 0.04147 2.20261 Item Value Threshold Converged? Maximum Force 0.005437 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.065073 0.001800 NO RMS Displacement 0.014133 0.001200 NO Predicted change in Energy=-9.496738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010137 -2.431013 -0.372929 2 1 0 -0.020728 -3.020904 0.525279 3 6 0 -1.161626 -1.901817 -0.864741 4 1 0 -2.114385 -2.194302 -0.469221 5 1 0 -1.169440 -1.390297 -1.804473 6 6 0 1.229398 -2.027536 -0.868546 7 1 0 2.147559 -2.416954 -0.472121 8 1 0 1.294077 -1.554486 -1.828725 9 6 0 0.105059 0.363671 -0.252621 10 1 0 0.134837 1.035490 -1.091069 11 6 0 1.283375 -0.187137 0.201199 12 1 0 2.230318 0.142856 -0.179074 13 1 0 1.303619 -0.745098 1.113324 14 6 0 -1.115491 -0.078419 0.207188 15 1 0 -2.034406 0.334218 -0.164633 16 1 0 -1.196887 -0.644216 1.111813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075036 0.000000 3 C 1.376574 2.118055 0.000000 4 H 2.139836 2.460833 1.072256 0.000000 5 H 2.126925 3.066947 1.069958 1.822703 0.000000 6 C 1.376600 2.119515 2.394330 3.371670 2.652632 7 H 2.139768 2.461916 3.371976 4.267757 3.719095 8 H 2.129823 3.069272 2.660900 3.724948 2.469102 9 C 2.798882 3.475097 2.666761 3.393534 2.666270 10 H 3.542304 4.369338 3.218666 3.984627 2.845088 11 C 2.643055 3.136232 3.170865 4.002868 3.389191 12 H 3.404642 3.946226 4.019467 4.941957 4.068272 13 H 2.593135 2.697959 3.365735 4.035764 3.878897 14 C 2.671754 3.155615 2.115641 2.435627 2.402231 15 H 3.445293 3.973376 2.500349 2.548055 2.532033 16 H 2.618016 2.715882 2.342983 2.396714 3.010335 6 7 8 9 10 6 C 0.000000 7 H 1.073228 0.000000 8 H 1.072336 1.820071 0.000000 9 C 2.713185 3.457146 2.752670 0.000000 10 H 3.260323 4.043948 2.931885 1.074813 0.000000 11 C 2.129398 2.484403 2.447519 1.377596 2.117525 12 H 2.487532 2.577858 2.545362 2.137965 2.453482 13 H 2.361771 2.453767 3.051369 2.128784 3.065273 14 C 3.233383 4.071572 3.482777 1.377174 2.118864 15 H 4.089718 5.015210 4.173154 2.141477 2.460830 16 H 3.423778 4.103263 3.959831 2.138359 3.073694 11 12 13 14 15 11 C 0.000000 12 H 1.072475 0.000000 13 H 1.069441 1.821408 0.000000 14 C 2.401336 3.375292 2.667889 0.000000 15 H 3.378360 4.269040 3.733699 1.073744 0.000000 16 H 2.681388 3.745878 2.502540 1.070093 1.813308 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 -1.298989 -0.369463 -0.322994 2 1 0 -1.613784 -0.470977 -1.345882 3 6 0 -0.647139 -1.419992 0.282346 4 1 0 -0.590072 -2.383688 -0.184310 5 1 0 -0.407022 -1.377033 1.324127 6 6 0 -1.342005 0.871267 0.271790 7 1 0 -1.826313 1.701036 -0.206486 8 1 0 -1.160607 0.974259 1.323641 9 6 0 1.325164 0.374764 0.304454 10 1 0 1.732218 0.498363 1.291496 11 6 0 0.641775 1.423958 -0.269952 12 1 0 0.625126 2.391737 0.191926 13 1 0 0.348119 1.380393 -1.297362 14 6 0 1.323174 -0.878669 -0.266082 15 1 0 1.835700 -1.702064 0.194639 16 1 0 1.044756 -1.023216 -1.289160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6007307 3.9858337 2.4809388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9792479003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.608649678 A.U. after 14 cycles Convg = 0.4904D-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 -0.002017539 -0.023442029 -0.018028840 2 1 0.000178969 -0.000031782 0.000049367 3 6 -0.001639928 0.014762530 0.013158486 4 1 -0.000821583 -0.005651528 -0.004144203 5 1 -0.001940977 -0.007787313 -0.005481305 6 6 0.000214315 0.014526476 0.011792580 7 1 -0.000285979 -0.003655587 -0.002396234 8 1 0.000317083 -0.005529697 -0.002267068 9 6 0.003166813 0.020863781 0.016611311 10 1 -0.000440976 -0.000991288 -0.000931399 11 6 0.000598678 -0.013510788 -0.014053450 12 1 0.000807648 0.004124987 0.003483835 13 1 0.002188127 0.008784245 0.006411932 14 6 -0.001930063 -0.016022174 -0.013326320 15 1 0.000710094 0.003472255 0.002016653 16 1 0.000895319 0.010087911 0.007104656 ------------------------------------------------------------------- Cartesian Forces: Max 0.023442029 RMS 0.008763193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004046444 RMS 0.001153223 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 --- -0.02707 0.00590 0.00613 0.00780 0.00826 Eigenvalues --- 0.01065 0.01122 0.01142 0.01208 0.01300 Eigenvalues --- 0.01348 0.01442 0.01572 0.01737 0.01916 Eigenvalues --- 0.02002 0.02232 0.02361 0.02617 0.03612 Eigenvalues --- 0.04152 0.04237 0.04902 0.05176 0.05597 Eigenvalues --- 0.06222 0.06460 0.08385 0.17202 0.18576 Eigenvalues --- 0.20427 0.21719 0.24382 0.25579 0.27175 Eigenvalues --- 0.27349 0.30623 0.31434 0.32276 0.36973 Eigenvalues --- 0.39102 0.39151 Eigenvectors required to have negative eigenvalues: R19 R11 R22 R12 D5 1 -0.30980 0.28594 -0.18041 0.17780 0.16520 R20 D81 R23 D1 R3 1 -0.16156 0.15859 -0.15838 0.14582 0.14457 RFO step: Lambda0=3.039680623D-06 Lambda=-1.12278854D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.01379953 RMS(Int)= 0.00071067 Iteration 2 RMS(Cart)= 0.00041222 RMS(Int)= 0.00055753 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00055753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03152 0.00005 0.00000 0.00029 0.00029 2.03181 R2 2.60135 0.00123 0.00000 0.00620 0.00573 2.60708 R3 2.60140 0.00042 0.00000 0.00746 0.00779 2.60919 R4 5.28912 0.00301 0.00000 0.07270 0.07274 5.36186 R5 4.99465 0.00165 0.00000 0.03723 0.03688 5.03153 R6 4.90032 0.00405 0.00000 0.12172 0.12199 5.02231 R7 4.94733 0.00327 0.00000 0.09380 0.09401 5.04135 R8 2.02627 0.00013 0.00000 0.00204 0.00228 2.02855 R9 2.02193 0.00008 0.00000 0.00227 0.00243 2.02436 R10 5.03945 0.00140 0.00000 0.02689 0.02683 5.06628 R11 3.99798 -0.00136 0.00000 -0.05055 -0.05068 3.94730 R12 4.72498 0.00018 0.00000 -0.00484 -0.00512 4.71986 R13 4.42760 0.00121 0.00000 0.04132 0.04127 4.46886 R14 4.60267 0.00148 0.00000 0.03703 0.03672 4.63939 R15 5.03852 0.00338 0.00000 0.09505 0.09527 5.13379 R16 4.53956 0.00066 0.00000 0.01427 0.01419 4.55375 R17 2.02811 0.00006 0.00000 0.00169 0.00199 2.03010 R18 2.02642 -0.00005 0.00000 0.00121 0.00141 2.02783 R19 4.02398 -0.00140 0.00000 -0.05973 -0.05977 3.96421 R20 4.70075 0.00092 0.00000 0.01241 0.01230 4.71306 R21 4.46310 0.00105 0.00000 0.02827 0.02792 4.49103 R22 4.69484 0.00035 0.00000 -0.00085 -0.00102 4.69382 R23 4.62514 0.00019 0.00000 -0.01355 -0.01339 4.61175 R24 2.03110 0.00009 0.00000 0.00026 0.00026 2.03137 R25 2.60328 0.00092 0.00000 0.00717 0.00717 2.61045 R26 2.60248 0.00057 0.00000 0.00613 0.00619 2.60867 R27 2.02668 0.00024 0.00000 0.00178 0.00195 2.02864 R28 2.02095 -0.00009 0.00000 0.00279 0.00319 2.02414 R29 2.02908 0.00002 0.00000 0.00116 0.00151 2.03059 R30 2.02218 -0.00011 0.00000 0.00180 0.00232 2.02450 A1 2.07717 -0.00011 0.00000 -0.00261 -0.00267 2.07450 A2 2.07952 -0.00014 0.00000 -0.00332 -0.00345 2.07608 A3 2.10942 0.00000 0.00000 0.00334 0.00309 2.11251 A4 1.87359 0.00016 0.00000 0.00829 0.00802 1.88161 A5 1.46278 0.00039 0.00000 0.01335 0.01340 1.47618 A6 1.45798 0.00044 0.00000 0.01403 0.01413 1.47211 A7 2.10903 -0.00008 0.00000 -0.00410 -0.00537 2.10366 A8 1.73280 -0.00063 0.00000 -0.01948 -0.01944 1.71335 A9 1.95998 -0.00112 0.00000 -0.03356 -0.03362 1.92636 A10 1.25853 -0.00083 0.00000 -0.03001 -0.02997 1.22856 A11 1.99599 -0.00148 0.00000 -0.04960 -0.04979 1.94619 A12 0.80831 -0.00050 0.00000 -0.01595 -0.01611 0.79219 A13 0.80901 -0.00055 0.00000 -0.01545 -0.01576 0.79325 A14 1.06955 -0.00043 0.00000 -0.01524 -0.01552 1.05403 A15 1.00179 -0.00061 0.00000 -0.02264 -0.02275 0.97904 A16 2.11730 -0.00018 0.00000 -0.00995 -0.01183 2.10547 A17 2.09878 -0.00041 0.00000 -0.00805 -0.00995 2.08883 A18 1.70293 0.00071 0.00000 0.02337 0.02325 1.72618 A19 2.14228 0.00064 0.00000 0.02261 0.02246 2.16475 A20 2.03520 -0.00029 0.00000 -0.00957 -0.01178 2.02342 A21 2.17623 0.00138 0.00000 0.04210 0.04216 2.21839 A22 1.40047 0.00138 0.00000 0.04456 0.04493 1.44539 A23 1.39170 0.00153 0.00000 0.04450 0.04511 1.43682 A24 1.38558 0.00102 0.00000 0.02867 0.02908 1.41466 A25 2.07626 0.00089 0.00000 0.02907 0.02893 2.10519 A26 0.85238 -0.00010 0.00000 -0.00348 -0.00377 0.84861 A27 0.87307 -0.00030 0.00000 -0.00836 -0.00890 0.86418 A28 0.76486 -0.00016 0.00000 -0.00296 -0.00333 0.76153 A29 2.11577 -0.00016 0.00000 -0.01099 -0.01262 2.10316 A30 2.10029 -0.00033 0.00000 -0.00919 -0.01076 2.08952 A31 2.10869 0.00115 0.00000 0.03736 0.03727 2.14595 A32 2.02551 -0.00043 0.00000 -0.00850 -0.01031 2.01521 A33 1.44040 0.00082 0.00000 0.02963 0.02979 1.47019 A34 1.43052 0.00093 0.00000 0.02705 0.02762 1.45813 A35 1.40911 0.00084 0.00000 0.02181 0.02203 1.43114 A36 2.10592 0.00070 0.00000 0.02021 0.02005 2.12596 A37 0.76843 -0.00023 0.00000 -0.00513 -0.00557 0.76286 A38 0.79809 -0.00037 0.00000 -0.01380 -0.01411 0.78398 A39 2.20375 -0.00030 0.00000 -0.01354 -0.01364 2.19011 A40 1.22788 -0.00066 0.00000 -0.02199 -0.02230 1.20557 A41 1.94454 -0.00010 0.00000 -0.00489 -0.00493 1.93961 A42 1.71351 -0.00043 0.00000 -0.01512 -0.01538 1.69813 A43 1.54118 0.00009 0.00000 -0.00018 -0.00006 1.54113 A44 1.91514 -0.00078 0.00000 -0.02423 -0.02459 1.89055 A45 2.07511 -0.00006 0.00000 -0.00128 -0.00139 2.07372 A46 2.07791 -0.00007 0.00000 -0.00203 -0.00226 2.07565 A47 2.11733 -0.00015 0.00000 -0.00567 -0.00693 2.11039 A48 0.85889 -0.00015 0.00000 -0.00491 -0.00518 0.85371 A49 0.86012 -0.00021 0.00000 -0.00376 -0.00410 0.85602 A50 2.22628 0.00101 0.00000 0.03284 0.03281 2.25910 A51 1.72986 0.00060 0.00000 0.01764 0.01763 1.74749 A52 0.75581 -0.00015 0.00000 -0.00036 -0.00073 0.75508 A53 2.17378 0.00053 0.00000 0.01655 0.01640 2.19018 A54 1.44339 0.00106 0.00000 0.03589 0.03617 1.47956 A55 1.32462 0.00124 0.00000 0.03957 0.04009 1.36470 A56 1.52467 0.00068 0.00000 0.01845 0.01867 1.54334 A57 1.44442 0.00114 0.00000 0.03414 0.03435 1.47877 A58 1.99964 0.00122 0.00000 0.04480 0.04483 2.04447 A59 2.11226 -0.00016 0.00000 -0.00825 -0.00955 2.10271 A60 2.10107 -0.00037 0.00000 -0.00971 -0.01168 2.08939 A61 2.03335 -0.00035 0.00000 -0.01063 -0.01299 2.02036 A62 0.77247 -0.00022 0.00000 -0.00619 -0.00662 0.76585 A63 2.15271 0.00091 0.00000 0.02749 0.02741 2.18012 A64 1.45725 0.00080 0.00000 0.02566 0.02585 1.48310 A65 1.31217 0.00141 0.00000 0.04563 0.04629 1.35847 A66 1.47130 0.00082 0.00000 0.02041 0.02066 1.49196 A67 2.00146 0.00129 0.00000 0.04515 0.04533 2.04678 A68 2.11706 -0.00022 0.00000 -0.00967 -0.01111 2.10594 A69 2.11694 -0.00051 0.00000 -0.01404 -0.01669 2.10025 A70 2.01621 -0.00016 0.00000 -0.00453 -0.00658 2.00964 A71 1.41655 -0.00099 0.00000 -0.04009 -0.04051 1.37604 D1 -0.17712 -0.00219 0.00000 -0.06235 -0.06208 -0.23920 D2 -3.04092 0.00158 0.00000 0.05664 0.05629 -2.98463 D3 1.55502 0.00002 0.00000 0.00558 0.00560 1.56062 D4 1.54960 0.00006 0.00000 0.00829 0.00844 1.55804 D5 -3.11736 -0.00025 0.00000 -0.00484 -0.00461 -3.12197 D6 0.30203 0.00351 0.00000 0.11415 0.11375 0.41579 D7 -1.38522 0.00195 0.00000 0.06309 0.06307 -1.32215 D8 -1.39064 0.00200 0.00000 0.06580 0.06590 -1.32473 D9 -2.19922 -0.00190 0.00000 -0.05781 -0.05735 -2.25658 D10 1.22017 0.00187 0.00000 0.06117 0.06101 1.28118 D11 -0.46709 0.00030 0.00000 0.01011 0.01033 -0.45676 D12 -0.47250 0.00035 0.00000 0.01282 0.01317 -0.45934 D13 -1.84226 -0.00195 0.00000 -0.05762 -0.05744 -1.89970 D14 1.57713 0.00181 0.00000 0.06137 0.06093 1.63806 D15 -0.11012 0.00025 0.00000 0.01031 0.01024 -0.09988 D16 -0.11554 0.00029 0.00000 0.01302 0.01308 -0.10246 D17 0.17339 0.00210 0.00000 0.06462 0.06420 0.23759 D18 2.99702 -0.00142 0.00000 -0.04346 -0.04328 2.95374 D19 -1.58306 0.00026 0.00000 0.00461 0.00443 -1.57863 D20 3.11336 0.00016 0.00000 0.00711 0.00677 3.12013 D21 -0.34620 -0.00335 0.00000 -0.10096 -0.10071 -0.44691 D22 1.35691 -0.00168 0.00000 -0.05290 -0.05300 1.30391 D23 2.19660 0.00173 0.00000 0.05485 0.05455 2.25115 D24 -1.26296 -0.00179 0.00000 -0.05323 -0.05293 -1.31589 D25 0.44015 -0.00011 0.00000 -0.00516 -0.00522 0.43493 D26 1.85544 0.00167 0.00000 0.05019 0.05007 1.90551 D27 -1.60412 -0.00184 0.00000 -0.05788 -0.05741 -1.66153 D28 0.09900 -0.00017 0.00000 -0.00981 -0.00970 0.08929 D29 -2.44054 0.00010 0.00000 0.00003 0.00007 -2.44047 D30 -3.13789 -0.00002 0.00000 -0.00006 -0.00002 -3.13791 D31 -1.17983 -0.00051 0.00000 -0.01563 -0.01541 -1.19525 D32 1.85670 0.00069 0.00000 0.01953 0.01965 1.87635 D33 1.15935 0.00057 0.00000 0.01944 0.01956 1.17891 D34 3.11741 0.00008 0.00000 0.00387 0.00417 3.12157 D35 3.11158 0.00016 0.00000 0.00627 0.00616 3.11774 D36 2.41423 0.00003 0.00000 0.00619 0.00607 2.42030 D37 -1.91090 -0.00046 0.00000 -0.00939 -0.00932 -1.92022 D38 -1.71967 0.00007 0.00000 -0.00383 -0.00375 -1.72341 D39 -2.41702 -0.00006 0.00000 -0.00392 -0.00383 -2.42085 D40 -0.45897 -0.00055 0.00000 -0.01949 -0.01923 -0.47819 D41 1.48592 -0.00022 0.00000 -0.01071 -0.01063 1.47529 D42 2.50341 -0.00026 0.00000 -0.00705 -0.00717 2.49623 D43 1.99099 -0.00029 0.00000 -0.00782 -0.00759 1.98340 D44 -2.62492 -0.00058 0.00000 -0.01979 -0.01990 -2.64481 D45 -1.60743 -0.00062 0.00000 -0.01614 -0.01644 -1.62387 D46 -2.11985 -0.00066 0.00000 -0.01691 -0.01686 -2.13670 D47 2.74609 0.00001 0.00000 -0.00650 -0.00635 2.73974 D48 -2.51961 -0.00003 0.00000 -0.00284 -0.00289 -2.52249 D49 -3.03202 -0.00007 0.00000 -0.00362 -0.00331 -3.03533 D50 3.10932 0.00090 0.00000 0.03097 0.03068 3.14000 D51 1.03011 0.00104 0.00000 0.03433 0.03409 1.06420 D52 0.57449 0.00084 0.00000 0.02544 0.02536 0.59985 D53 1.12235 0.00084 0.00000 0.02458 0.02468 1.14703 D54 1.59488 0.00067 0.00000 0.02224 0.02218 1.61706 D55 -1.93837 0.00003 0.00000 -0.00517 -0.00543 -1.94379 D56 2.15441 0.00039 0.00000 0.00738 0.00715 2.16157 D57 -1.44120 0.00003 0.00000 0.00204 0.00203 -1.43917 D58 2.65158 0.00039 0.00000 0.01460 0.01461 2.66619 D59 -2.46797 0.00006 0.00000 0.00033 0.00041 -2.46755 D60 1.62481 0.00042 0.00000 0.01288 0.01299 1.63781 D61 -0.92635 0.00065 0.00000 0.01706 0.01728 -0.90906 D62 2.02564 0.00036 0.00000 0.01092 0.01101 2.03665 D63 0.44033 -0.00021 0.00000 -0.00535 -0.00562 0.43471 D64 0.43275 -0.00025 0.00000 -0.00836 -0.00853 0.42422 D65 0.84492 -0.00023 0.00000 -0.00342 -0.00361 0.84131 D66 2.23982 0.00156 0.00000 0.04946 0.04915 2.28897 D67 -1.19877 -0.00200 0.00000 -0.06583 -0.06560 -1.26437 D68 0.07876 -0.00015 0.00000 -0.00355 -0.00366 0.07509 D69 0.07118 -0.00019 0.00000 -0.00656 -0.00658 0.06460 D70 0.48335 -0.00017 0.00000 -0.00161 -0.00165 0.48169 D71 1.87824 0.00162 0.00000 0.05126 0.05111 1.92935 D72 -1.56035 -0.00195 0.00000 -0.06403 -0.06364 -1.62399 D73 -1.65476 0.00025 0.00000 0.01224 0.01205 -1.64272 D74 -1.66234 0.00021 0.00000 0.00923 0.00913 -1.65321 D75 -1.25017 0.00023 0.00000 0.01417 0.01406 -1.23612 D76 0.14472 0.00202 0.00000 0.06705 0.06682 0.21154 D77 2.98932 -0.00155 0.00000 -0.04825 -0.04793 2.94139 D78 1.31369 -0.00163 0.00000 -0.04796 -0.04816 1.26553 D79 1.30611 -0.00166 0.00000 -0.05097 -0.05107 1.25504 D80 1.71828 -0.00164 0.00000 -0.04603 -0.04615 1.67213 D81 3.11318 0.00015 0.00000 0.00684 0.00661 3.11979 D82 -0.32541 -0.00342 0.00000 -0.10845 -0.10814 -0.43355 D83 -0.44996 0.00013 0.00000 0.00944 0.00945 -0.44051 D84 -2.26442 -0.00156 0.00000 -0.04106 -0.04068 -2.30511 D85 1.16249 0.00226 0.00000 0.07916 0.07868 1.24116 D86 1.66789 -0.00050 0.00000 -0.01544 -0.01546 1.65243 D87 -0.14658 -0.00219 0.00000 -0.06595 -0.06559 -0.21217 D88 -3.00285 0.00164 0.00000 0.05428 0.05377 -2.94908 D89 -1.30029 0.00138 0.00000 0.04478 0.04472 -1.25557 D90 -3.11476 -0.00031 0.00000 -0.00572 -0.00541 -3.12017 D91 0.31215 0.00352 0.00000 0.11450 0.11396 0.42611 D92 0.89087 -0.00031 0.00000 -0.01580 -0.01523 0.87564 D93 0.53345 -0.00010 0.00000 -0.00431 -0.00393 0.52952 D94 -1.20875 -0.00213 0.00000 -0.07238 -0.07139 -1.28014 D95 2.20261 0.00149 0.00000 0.04198 0.04231 2.24491 Item Value Threshold Converged? Maximum Force 0.004046 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.066361 0.001800 NO RMS Displacement 0.013884 0.001200 NO Predicted change in Energy=-6.527471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003461 -2.452269 -0.388641 2 1 0 -0.026536 -3.052529 0.502883 3 6 0 -1.168926 -1.895214 -0.856101 4 1 0 -2.118994 -2.225111 -0.480792 5 1 0 -1.184091 -1.418233 -1.815174 6 6 0 1.225197 -2.010267 -0.855961 7 1 0 2.138383 -2.430681 -0.477243 8 1 0 1.292216 -1.562022 -1.828630 9 6 0 0.110920 0.379318 -0.242872 10 1 0 0.139883 1.046828 -1.084962 11 6 0 1.289559 -0.194554 0.192692 12 1 0 2.235236 0.163701 -0.167538 13 1 0 1.313964 -0.709982 1.131339 14 6 0 -1.110992 -0.090880 0.194712 15 1 0 -2.025784 0.345770 -0.161845 16 1 0 -1.188081 -0.609817 1.128783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075188 0.000000 3 C 1.379609 2.119263 0.000000 4 H 2.136564 2.455732 1.073461 0.000000 5 H 2.124736 3.063372 1.071243 1.818150 0.000000 6 C 1.380721 2.121227 2.396886 3.372020 2.659936 7 H 2.136869 2.456465 3.371729 4.262339 3.722089 8 H 2.127675 3.065400 2.667218 3.727292 2.480515 9 C 2.837372 3.514630 2.680961 3.436884 2.716685 10 H 3.570315 4.399281 3.228152 4.021583 2.891823 11 C 2.662569 3.161700 3.168021 4.024298 3.412896 12 H 3.445722 3.988636 4.037520 4.976331 4.112057 13 H 2.657691 2.771178 3.394029 4.084089 3.927319 14 C 2.675530 3.168972 2.088824 2.455059 2.409741 15 H 3.463855 3.998412 2.497640 2.592266 2.560009 16 H 2.667766 2.776289 2.364821 2.463028 3.052939 6 7 8 9 10 6 C 0.000000 7 H 1.074283 0.000000 8 H 1.073080 1.815713 0.000000 9 C 2.706956 3.472986 2.771081 0.000000 10 H 3.252103 4.056648 2.947374 1.074952 0.000000 11 C 2.097768 2.483864 2.440435 1.381388 2.120184 12 H 2.494041 2.614596 2.574225 2.136559 2.451955 13 H 2.376548 2.495598 3.080238 2.126581 3.062161 14 C 3.200897 4.060127 3.468946 1.380448 2.120527 15 H 4.074504 5.014823 4.174563 2.138504 2.456368 16 H 3.424088 4.118280 3.975534 2.132424 3.067349 11 12 13 14 15 11 C 0.000000 12 H 1.073508 0.000000 13 H 1.071130 1.816354 0.000000 14 C 2.402789 3.375394 2.672259 0.000000 15 H 3.377743 4.264912 3.733746 1.074542 0.000000 16 H 2.680934 3.741374 2.504051 1.071320 1.811247 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 -1.362489 -0.190246 -0.311261 2 1 0 -1.702648 -0.244801 -1.329762 3 6 0 -0.831416 -1.320611 0.274875 4 1 0 -0.953956 -2.283496 -0.183551 5 1 0 -0.622686 -1.325130 1.325576 6 6 0 -1.183849 1.050213 0.268171 7 1 0 -1.580748 1.932476 -0.198912 8 1 0 -1.014566 1.124234 1.325226 9 6 0 1.382874 0.190691 0.295823 10 1 0 1.800612 0.252390 1.284363 11 6 0 0.826689 1.324525 -0.263920 12 1 0 0.980834 2.286280 0.187395 13 1 0 0.574780 1.333848 -1.304965 14 6 0 1.169413 -1.053696 -0.262364 15 1 0 1.587851 -1.935214 0.187609 16 1 0 0.923200 -1.145841 -1.300928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6022928 3.9787227 2.4715141 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7035778953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615106929 A.U. after 14 cycles Convg = 0.3954D-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 -0.000548032 -0.013594480 -0.011684947 2 1 0.000130910 -0.000208330 -0.000084300 3 6 -0.001437634 0.009636505 0.008565900 4 1 -0.000467671 -0.003065590 -0.002595056 5 1 -0.001642410 -0.004737314 -0.003209908 6 6 0.000422976 0.009063866 0.007980464 7 1 -0.000226625 -0.001843800 -0.001535961 8 1 0.000516127 -0.003193616 -0.001009691 9 6 0.002004544 0.012241378 0.010168391 10 1 -0.000272998 -0.000768277 -0.000764301 11 6 0.000024347 -0.009370354 -0.008743938 12 1 0.000486798 0.002139755 0.001900076 13 1 0.001788543 0.005726153 0.003749723 14 6 -0.001491997 -0.010318635 -0.008047392 15 1 0.000553896 0.001763144 0.001090578 16 1 0.000159228 0.006529595 0.004220363 ------------------------------------------------------------------- Cartesian Forces: Max 0.013594480 RMS 0.005448464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002610529 RMS 0.000724867 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02674 0.00586 0.00610 0.00768 0.00823 Eigenvalues --- 0.01055 0.01125 0.01151 0.01194 0.01283 Eigenvalues --- 0.01328 0.01427 0.01559 0.01720 0.01904 Eigenvalues --- 0.01979 0.02212 0.02346 0.02579 0.03530 Eigenvalues --- 0.03997 0.04128 0.04806 0.04885 0.05490 Eigenvalues --- 0.06000 0.06171 0.08141 0.16939 0.18284 Eigenvalues --- 0.20201 0.21456 0.24060 0.25282 0.27007 Eigenvalues --- 0.27165 0.30409 0.31254 0.32099 0.36816 Eigenvalues --- 0.39100 0.39148 Eigenvectors required to have negative eigenvalues: R19 R11 R22 R12 R20 1 -0.31222 0.28869 -0.18170 0.17896 -0.16309 D5 R23 D81 R3 D1 1 0.16272 -0.15914 0.15644 0.14669 0.14424 RFO step: Lambda0=1.820504160D-06 Lambda=-5.69601198D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.01360372 RMS(Int)= 0.00071604 Iteration 2 RMS(Cart)= 0.00042000 RMS(Int)= 0.00055071 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00055071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03181 0.00004 0.00000 0.00058 0.00058 2.03239 R2 2.60708 0.00133 0.00000 0.00876 0.00825 2.61533 R3 2.60919 0.00046 0.00000 0.00796 0.00828 2.61746 R4 5.36186 0.00162 0.00000 0.06068 0.06074 5.42260 R5 5.03153 0.00082 0.00000 0.02757 0.02710 5.05863 R6 5.02231 0.00261 0.00000 0.12523 0.12541 5.14772 R7 5.04135 0.00230 0.00000 0.10257 0.10264 5.14399 R8 2.02855 0.00015 0.00000 0.00232 0.00256 2.03111 R9 2.02436 0.00012 0.00000 0.00321 0.00337 2.02773 R10 5.06628 0.00073 0.00000 0.01476 0.01473 5.08101 R11 3.94730 -0.00109 0.00000 -0.05885 -0.05900 3.88830 R12 4.71986 -0.00022 0.00000 -0.01906 -0.01922 4.70064 R13 4.46886 0.00072 0.00000 0.03908 0.03896 4.50783 R14 4.63939 0.00065 0.00000 0.02551 0.02521 4.66460 R15 5.13379 0.00211 0.00000 0.08555 0.08574 5.21953 R16 4.55375 0.00032 0.00000 0.00435 0.00429 4.55804 R17 2.03010 0.00001 0.00000 0.00157 0.00185 2.03196 R18 2.02783 -0.00008 0.00000 0.00113 0.00127 2.02910 R19 3.96421 -0.00115 0.00000 -0.07012 -0.07014 3.89407 R20 4.71306 0.00025 0.00000 -0.00945 -0.00943 4.70363 R21 4.49103 0.00053 0.00000 0.02450 0.02411 4.51514 R22 4.69382 -0.00005 0.00000 -0.01203 -0.01213 4.68169 R23 4.61175 -0.00017 0.00000 -0.02957 -0.02940 4.58236 R24 2.03137 0.00011 0.00000 0.00049 0.00049 2.03185 R25 2.61045 0.00086 0.00000 0.00770 0.00775 2.61819 R26 2.60867 0.00070 0.00000 0.00840 0.00846 2.61713 R27 2.02864 0.00034 0.00000 0.00217 0.00226 2.03090 R28 2.02414 -0.00014 0.00000 0.00330 0.00385 2.02799 R29 2.03059 0.00004 0.00000 0.00124 0.00154 2.03213 R30 2.02450 -0.00005 0.00000 0.00272 0.00341 2.02791 A1 2.07450 -0.00014 0.00000 -0.00470 -0.00467 2.06983 A2 2.07608 -0.00018 0.00000 -0.00504 -0.00504 2.07103 A3 2.11251 0.00003 0.00000 0.00685 0.00653 2.11904 A4 1.88161 0.00009 0.00000 0.01094 0.01058 1.89219 A5 1.47618 0.00026 0.00000 0.01644 0.01648 1.49266 A6 1.47211 0.00029 0.00000 0.01685 0.01693 1.48904 A7 2.10366 0.00004 0.00000 -0.00288 -0.00434 2.09932 A8 1.71335 -0.00031 0.00000 -0.01891 -0.01886 1.69450 A9 1.92636 -0.00063 0.00000 -0.03336 -0.03340 1.89296 A10 1.22856 -0.00046 0.00000 -0.02914 -0.02910 1.19947 A11 1.94619 -0.00082 0.00000 -0.04794 -0.04812 1.89808 A12 0.79219 -0.00025 0.00000 -0.01465 -0.01485 0.77735 A13 0.79325 -0.00029 0.00000 -0.01437 -0.01467 0.77858 A14 1.05403 -0.00013 0.00000 -0.01284 -0.01312 1.04091 A15 0.97904 -0.00021 0.00000 -0.01919 -0.01926 0.95978 A16 2.10547 -0.00010 0.00000 -0.01327 -0.01506 2.09041 A17 2.08883 -0.00033 0.00000 -0.00849 -0.01026 2.07856 A18 1.72618 0.00040 0.00000 0.02457 0.02442 1.75060 A19 2.16475 0.00039 0.00000 0.02525 0.02506 2.18981 A20 2.02342 -0.00034 0.00000 -0.01701 -0.01916 2.00425 A21 2.21839 0.00092 0.00000 0.04234 0.04245 2.26084 A22 1.44539 0.00083 0.00000 0.04426 0.04459 1.48999 A23 1.43682 0.00092 0.00000 0.04145 0.04217 1.47899 A24 1.41466 0.00064 0.00000 0.02417 0.02455 1.43921 A25 2.10519 0.00060 0.00000 0.02691 0.02670 2.13188 A26 0.84861 0.00005 0.00000 -0.00140 -0.00169 0.84692 A27 0.86418 -0.00012 0.00000 -0.00655 -0.00707 0.85711 A28 0.76153 -0.00008 0.00000 -0.00265 -0.00305 0.75848 A29 2.10316 -0.00011 0.00000 -0.01388 -0.01543 2.08773 A30 2.08952 -0.00027 0.00000 -0.00974 -0.01111 2.07841 A31 2.14595 0.00075 0.00000 0.03985 0.03979 2.18574 A32 2.01521 -0.00039 0.00000 -0.01323 -0.01487 2.00033 A33 1.47019 0.00049 0.00000 0.02940 0.02949 1.49967 A34 1.45813 0.00057 0.00000 0.02511 0.02575 1.48388 A35 1.43114 0.00046 0.00000 0.01495 0.01514 1.44628 A36 2.12596 0.00041 0.00000 0.01581 0.01552 2.14148 A37 0.76286 -0.00012 0.00000 -0.00411 -0.00460 0.75826 A38 0.78398 -0.00010 0.00000 -0.01110 -0.01146 0.77252 A39 2.19011 -0.00024 0.00000 -0.02025 -0.02038 2.16973 A40 1.20557 -0.00031 0.00000 -0.01935 -0.01971 1.18586 A41 1.93961 -0.00014 0.00000 -0.01061 -0.01065 1.92896 A42 1.69813 -0.00014 0.00000 -0.01313 -0.01347 1.68465 A43 1.54113 -0.00004 0.00000 -0.00677 -0.00663 1.53450 A44 1.89055 -0.00034 0.00000 -0.02001 -0.02046 1.87009 A45 2.07372 -0.00009 0.00000 -0.00300 -0.00319 2.07052 A46 2.07565 -0.00010 0.00000 -0.00416 -0.00451 2.07114 A47 2.11039 -0.00004 0.00000 -0.00577 -0.00706 2.10333 A48 0.85371 -0.00002 0.00000 -0.00371 -0.00400 0.84971 A49 0.85602 -0.00007 0.00000 -0.00164 -0.00196 0.85405 A50 2.25910 0.00060 0.00000 0.02649 0.02641 2.28550 A51 1.74749 0.00038 0.00000 0.01760 0.01758 1.76507 A52 0.75508 -0.00009 0.00000 0.00068 0.00031 0.75539 A53 2.19018 0.00034 0.00000 0.01716 0.01698 2.20716 A54 1.47956 0.00058 0.00000 0.03064 0.03082 1.51038 A55 1.36470 0.00084 0.00000 0.04111 0.04165 1.40636 A56 1.54334 0.00046 0.00000 0.01991 0.02010 1.56345 A57 1.47877 0.00059 0.00000 0.02454 0.02472 1.50349 A58 2.04447 0.00087 0.00000 0.04979 0.04983 2.09430 A59 2.10271 -0.00011 0.00000 -0.01010 -0.01105 2.09166 A60 2.08939 -0.00027 0.00000 -0.01108 -0.01302 2.07637 A61 2.02036 -0.00039 0.00000 -0.01713 -0.01940 2.00096 A62 0.76585 -0.00012 0.00000 -0.00591 -0.00638 0.75947 A63 2.18012 0.00053 0.00000 0.02529 0.02518 2.20530 A64 1.48310 0.00044 0.00000 0.02374 0.02394 1.50703 A65 1.35847 0.00096 0.00000 0.04677 0.04752 1.40599 A66 1.49196 0.00041 0.00000 0.01379 0.01407 1.50603 A67 2.04678 0.00093 0.00000 0.04921 0.04938 2.09616 A68 2.10594 -0.00015 0.00000 -0.01260 -0.01381 2.09213 A69 2.10025 -0.00044 0.00000 -0.01630 -0.01881 2.08144 A70 2.00964 -0.00019 0.00000 -0.00999 -0.01200 1.99764 A71 1.37604 -0.00071 0.00000 -0.04573 -0.04611 1.32992 D1 -0.23920 -0.00130 0.00000 -0.05666 -0.05630 -0.29550 D2 -2.98463 0.00100 0.00000 0.05933 0.05895 -2.92568 D3 1.56062 0.00001 0.00000 0.00929 0.00928 1.56990 D4 1.55804 0.00010 0.00000 0.01480 0.01499 1.57303 D5 -3.12197 -0.00010 0.00000 -0.00058 -0.00023 -3.12220 D6 0.41579 0.00220 0.00000 0.11541 0.11502 0.53081 D7 -1.32215 0.00122 0.00000 0.06537 0.06535 -1.25680 D8 -1.32473 0.00130 0.00000 0.07088 0.07106 -1.25367 D9 -2.25658 -0.00115 0.00000 -0.05513 -0.05455 -2.31113 D10 1.28118 0.00115 0.00000 0.06086 0.06070 1.34188 D11 -0.45676 0.00017 0.00000 0.01082 0.01103 -0.44573 D12 -0.45934 0.00025 0.00000 0.01632 0.01674 -0.44259 D13 -1.89970 -0.00119 0.00000 -0.05511 -0.05492 -1.95462 D14 1.63806 0.00111 0.00000 0.06088 0.06033 1.69839 D15 -0.09988 0.00013 0.00000 0.01084 0.01066 -0.08922 D16 -0.10246 0.00021 0.00000 0.01635 0.01638 -0.08609 D17 0.23759 0.00125 0.00000 0.05800 0.05753 0.29511 D18 2.95374 -0.00089 0.00000 -0.04409 -0.04392 2.90981 D19 -1.57863 0.00006 0.00000 -0.00305 -0.00327 -1.58190 D20 3.12013 0.00005 0.00000 0.00192 0.00147 3.12160 D21 -0.44691 -0.00209 0.00000 -0.10017 -0.09998 -0.54689 D22 1.30391 -0.00114 0.00000 -0.05913 -0.05933 1.24458 D23 2.25115 0.00110 0.00000 0.05363 0.05324 2.30439 D24 -1.31589 -0.00104 0.00000 -0.04847 -0.04821 -1.36409 D25 0.43493 -0.00009 0.00000 -0.00743 -0.00756 0.42737 D26 1.90551 0.00104 0.00000 0.04795 0.04779 1.95329 D27 -1.66153 -0.00110 0.00000 -0.05415 -0.05366 -1.71519 D28 0.08929 -0.00015 0.00000 -0.01310 -0.01301 0.07628 D29 -2.44047 0.00020 0.00000 0.00520 0.00522 -2.43525 D30 -3.13791 -0.00004 0.00000 0.00031 0.00033 -3.13758 D31 -1.19525 -0.00033 0.00000 -0.01407 -0.01381 -1.20906 D32 1.87635 0.00065 0.00000 0.02671 0.02683 1.90318 D33 1.17891 0.00040 0.00000 0.02182 0.02194 1.20085 D34 3.12157 0.00011 0.00000 0.00744 0.00780 3.12937 D35 3.11774 0.00014 0.00000 0.00918 0.00898 3.12672 D36 2.42030 -0.00011 0.00000 0.00428 0.00409 2.42439 D37 -1.92022 -0.00039 0.00000 -0.01009 -0.01005 -1.93027 D38 -1.72341 0.00026 0.00000 0.00265 0.00279 -1.72062 D39 -2.42085 0.00001 0.00000 -0.00225 -0.00210 -2.42295 D40 -0.47819 -0.00028 0.00000 -0.01663 -0.01624 -0.49443 D41 1.47529 -0.00019 0.00000 -0.01498 -0.01488 1.46041 D42 2.49623 -0.00028 0.00000 -0.01142 -0.01153 2.48470 D43 1.98340 -0.00017 0.00000 -0.00595 -0.00572 1.97768 D44 -2.64481 -0.00046 0.00000 -0.02514 -0.02518 -2.67000 D45 -1.62387 -0.00055 0.00000 -0.02158 -0.02183 -1.64570 D46 -2.13670 -0.00043 0.00000 -0.01611 -0.01603 -2.15273 D47 2.73974 0.00004 0.00000 -0.00799 -0.00776 2.73198 D48 -2.52249 -0.00005 0.00000 -0.00443 -0.00442 -2.52691 D49 -3.03533 0.00006 0.00000 0.00104 0.00139 -3.03394 D50 3.14000 0.00057 0.00000 0.03032 0.03001 -3.11317 D51 1.06420 0.00073 0.00000 0.03411 0.03391 1.09811 D52 0.59985 0.00058 0.00000 0.02433 0.02437 0.62422 D53 1.14703 0.00060 0.00000 0.02370 0.02389 1.17092 D54 1.61706 0.00043 0.00000 0.02045 0.02039 1.63745 D55 -1.94379 -0.00004 0.00000 -0.01110 -0.01135 -1.95515 D56 2.16157 0.00021 0.00000 0.00421 0.00396 2.16552 D57 -1.43917 0.00001 0.00000 0.00108 0.00103 -1.43814 D58 2.66619 0.00026 0.00000 0.01638 0.01634 2.68253 D59 -2.46755 0.00008 0.00000 0.00081 0.00093 -2.46662 D60 1.63781 0.00033 0.00000 0.01611 0.01624 1.65405 D61 -0.90906 0.00035 0.00000 0.01213 0.01245 -0.89661 D62 2.03665 0.00007 0.00000 0.00536 0.00536 2.04201 D63 0.43471 -0.00009 0.00000 -0.00468 -0.00495 0.42976 D64 0.42422 -0.00013 0.00000 -0.00896 -0.00910 0.41512 D65 0.84131 -0.00006 0.00000 -0.00006 -0.00023 0.84109 D66 2.28897 0.00091 0.00000 0.04141 0.04106 2.33004 D67 -1.26437 -0.00132 0.00000 -0.06887 -0.06862 -1.33299 D68 0.07509 -0.00007 0.00000 -0.00269 -0.00279 0.07230 D69 0.06460 -0.00011 0.00000 -0.00697 -0.00694 0.05765 D70 0.48169 -0.00004 0.00000 0.00193 0.00193 0.48362 D71 1.92935 0.00094 0.00000 0.04339 0.04322 1.97257 D72 -1.62399 -0.00129 0.00000 -0.06688 -0.06647 -1.69046 D73 -1.64272 0.00022 0.00000 0.01889 0.01870 -1.62402 D74 -1.65321 0.00018 0.00000 0.01461 0.01455 -1.63866 D75 -1.23612 0.00025 0.00000 0.02351 0.02342 -1.21270 D76 0.21154 0.00123 0.00000 0.06498 0.06471 0.27625 D77 2.94139 -0.00100 0.00000 -0.04530 -0.04498 2.89641 D78 1.26553 -0.00094 0.00000 -0.04501 -0.04519 1.22035 D79 1.25504 -0.00098 0.00000 -0.04928 -0.04934 1.20570 D80 1.67213 -0.00091 0.00000 -0.04039 -0.04046 1.63167 D81 3.11979 0.00007 0.00000 0.00108 0.00083 3.12062 D82 -0.43355 -0.00216 0.00000 -0.10920 -0.10886 -0.54241 D83 -0.44051 0.00003 0.00000 0.01073 0.01072 -0.42979 D84 -2.30511 -0.00092 0.00000 -0.03385 -0.03336 -2.33847 D85 1.24116 0.00138 0.00000 0.08009 0.07964 1.32081 D86 1.65243 -0.00037 0.00000 -0.02010 -0.02016 1.63227 D87 -0.21217 -0.00132 0.00000 -0.06468 -0.06424 -0.27641 D88 -2.94908 0.00098 0.00000 0.04925 0.04876 -2.90032 D89 -1.25557 0.00080 0.00000 0.04372 0.04358 -1.21199 D90 -3.12017 -0.00015 0.00000 -0.00087 -0.00051 -3.12067 D91 0.42611 0.00214 0.00000 0.11307 0.11250 0.53860 D92 0.87564 -0.00003 0.00000 -0.01330 -0.01260 0.86303 D93 0.52952 0.00013 0.00000 0.00318 0.00390 0.53342 D94 -1.28014 -0.00112 0.00000 -0.06683 -0.06566 -1.34580 D95 2.24491 0.00104 0.00000 0.04160 0.04179 2.28670 Item Value Threshold Converged? Maximum Force 0.002611 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.069117 0.001800 NO RMS Displacement 0.013669 0.001200 NO Predicted change in Energy=-3.488139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001922 -2.470592 -0.406999 2 1 0 -0.031591 -3.085163 0.475106 3 6 0 -1.176562 -1.885160 -0.846173 4 1 0 -2.121701 -2.252584 -0.489885 5 1 0 -1.204810 -1.440838 -1.822475 6 6 0 1.222604 -1.990712 -0.841462 7 1 0 2.128989 -2.441643 -0.479080 8 1 0 1.297199 -1.564083 -1.823993 9 6 0 0.116197 0.391185 -0.232640 10 1 0 0.143969 1.049603 -1.082223 11 6 0 1.295403 -0.204909 0.184160 12 1 0 2.238818 0.177107 -0.160834 13 1 0 1.328170 -0.673407 1.149106 14 6 0 -1.107936 -0.105089 0.183565 15 1 0 -2.017204 0.353651 -0.161662 16 1 0 -1.184206 -0.573309 1.146140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075493 0.000000 3 C 1.383974 2.120553 0.000000 4 H 2.132571 2.448051 1.074817 0.000000 5 H 2.123889 3.059268 1.073026 1.809812 0.000000 6 C 1.385102 2.122305 2.401491 3.372916 2.675274 7 H 2.132327 2.447998 3.372106 4.254907 3.731024 8 H 2.125406 3.060265 2.679313 3.734001 2.505044 9 C 2.869516 3.550738 2.688753 3.473310 2.762055 10 H 3.587336 4.421807 3.226817 4.048279 2.927366 11 C 2.676909 3.184560 3.161557 4.040287 3.435866 12 H 3.477331 4.025119 4.048142 5.002580 4.151792 13 H 2.724057 2.849525 3.423911 4.133002 3.979351 14 C 2.677245 3.181879 2.057601 2.468399 2.412013 15 H 3.478203 4.021638 2.487470 2.628899 2.576524 16 H 2.722080 2.843979 2.385440 2.524963 3.092847 6 7 8 9 10 6 C 0.000000 7 H 1.075264 0.000000 8 H 1.073753 1.808529 0.000000 9 C 2.695966 3.483818 2.783926 0.000000 10 H 3.234955 4.061143 2.951528 1.075209 0.000000 11 C 2.060653 2.477445 2.424879 1.385489 2.122104 12 H 2.489053 2.640303 2.585438 2.134598 2.449204 13 H 2.389309 2.533567 3.103801 2.124019 3.057764 14 C 3.168228 4.046761 3.455956 1.384924 2.121979 15 H 4.056417 5.010523 4.174484 2.134911 2.449989 16 H 3.428167 4.136336 3.995084 2.126577 3.059982 11 12 13 14 15 11 C 0.000000 12 H 1.074704 0.000000 13 H 1.073165 1.807926 0.000000 14 C 2.405412 3.376242 2.681393 0.000000 15 H 3.377121 4.259682 3.736909 1.075357 0.000000 16 H 2.685068 3.740107 2.514371 1.073125 1.806512 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 -1.397891 -0.042143 -0.297081 2 1 0 -1.759559 -0.056147 -1.309843 3 6 0 -0.960261 -1.228042 0.266395 4 1 0 -1.230818 -2.165203 -0.185002 5 1 0 -0.788180 -1.270578 1.324678 6 6 0 -1.036520 1.172235 0.262567 7 1 0 -1.367261 2.087504 -0.194693 8 1 0 -0.882102 1.232704 1.323436 9 6 0 1.410307 0.040568 0.287135 10 1 0 1.822801 0.052395 1.280001 11 6 0 0.956561 1.230976 -0.257497 12 1 0 1.244145 2.166323 0.186811 13 1 0 0.758218 1.278241 -1.311115 14 6 0 1.028329 -1.173364 -0.259195 15 1 0 1.371078 -2.091466 0.183528 16 1 0 0.828524 -1.235147 -1.311743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6042290 3.9851068 2.4662973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5609768111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618530313 A.U. after 12 cycles Convg = 0.6575D-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 0.000072375 -0.004753509 -0.005111338 2 1 0.000092282 -0.000290204 -0.000202365 3 6 -0.001055512 0.004164776 0.003659481 4 1 -0.000259518 -0.000727237 -0.000806036 5 1 -0.000919121 -0.001649956 -0.000998716 6 6 0.000880424 0.003543366 0.003704934 7 1 0.000040586 -0.000280327 -0.000509408 8 1 0.000462486 -0.000911904 -0.000144121 9 6 0.000573516 0.004449185 0.003653754 10 1 -0.000105737 -0.000414369 -0.000523498 11 6 -0.000116768 -0.004757935 -0.002922830 12 1 0.000200542 0.000521923 0.000199415 13 1 0.001100278 0.002375668 0.001231495 14 6 -0.000906035 -0.004357704 -0.002755217 15 1 0.000285392 0.000365072 0.000102323 16 1 -0.000345189 0.002723153 0.001422127 ------------------------------------------------------------------- Cartesian Forces: Max 0.005111338 RMS 0.002169958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001199533 RMS 0.000319116 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02639 0.00581 0.00604 0.00752 0.00815 Eigenvalues --- 0.01043 0.01111 0.01152 0.01180 0.01264 Eigenvalues --- 0.01305 0.01411 0.01546 0.01702 0.01890 Eigenvalues --- 0.01956 0.02186 0.02360 0.02541 0.03444 Eigenvalues --- 0.03825 0.04026 0.04593 0.04708 0.05378 Eigenvalues --- 0.05657 0.06024 0.07892 0.16652 0.17957 Eigenvalues --- 0.19958 0.21162 0.23725 0.24960 0.26781 Eigenvalues --- 0.27021 0.30211 0.31063 0.31929 0.36641 Eigenvalues --- 0.39098 0.39146 Eigenvectors required to have negative eigenvalues: R19 R11 R22 R12 R20 1 -0.31552 0.29061 -0.18288 0.17952 -0.16435 R23 D5 D81 R3 R21 1 -0.16022 0.15975 0.15416 0.14870 -0.14469 RFO step: Lambda0=9.690670979D-09 Lambda=-1.29315165D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00998299 RMS(Int)= 0.00029787 Iteration 2 RMS(Cart)= 0.00018617 RMS(Int)= 0.00021843 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03239 0.00000 0.00000 0.00069 0.00069 2.03308 R2 2.61533 0.00110 0.00000 0.00784 0.00763 2.62297 R3 2.61746 0.00064 0.00000 0.00651 0.00668 2.62414 R4 5.42260 0.00050 0.00000 0.02817 0.02818 5.45078 R5 5.05863 0.00023 0.00000 0.01144 0.01124 5.06986 R6 5.14772 0.00115 0.00000 0.08430 0.08424 5.23196 R7 5.14399 0.00120 0.00000 0.08001 0.07988 5.22386 R8 2.03111 0.00020 0.00000 0.00174 0.00184 2.03295 R9 2.02773 0.00007 0.00000 0.00224 0.00229 2.03001 R10 5.08101 0.00017 0.00000 -0.00548 -0.00551 5.07550 R11 3.88830 -0.00062 0.00000 -0.04838 -0.04842 3.83988 R12 4.70064 -0.00036 0.00000 -0.03012 -0.03008 4.67056 R13 4.50783 0.00017 0.00000 0.02081 0.02069 4.52852 R14 4.66460 -0.00001 0.00000 0.00138 0.00129 4.66588 R15 5.21953 0.00077 0.00000 0.03953 0.03957 5.25910 R16 4.55804 0.00000 0.00000 -0.01281 -0.01278 4.54527 R17 2.03196 0.00006 0.00000 0.00100 0.00110 2.03305 R18 2.02910 -0.00003 0.00000 0.00070 0.00069 2.02979 R19 3.89407 -0.00070 0.00000 -0.05161 -0.05156 3.84251 R20 4.70363 -0.00022 0.00000 -0.02930 -0.02916 4.67446 R21 4.51514 0.00006 0.00000 0.01070 0.01051 4.52565 R22 4.68169 -0.00025 0.00000 -0.01861 -0.01862 4.66308 R23 4.58236 -0.00030 0.00000 -0.03767 -0.03757 4.54478 R24 2.03185 0.00016 0.00000 0.00066 0.00066 2.03251 R25 2.61819 0.00087 0.00000 0.00518 0.00527 2.62347 R26 2.61713 0.00057 0.00000 0.00701 0.00708 2.62421 R27 2.03090 0.00039 0.00000 0.00128 0.00123 2.03213 R28 2.02799 -0.00015 0.00000 0.00202 0.00231 2.03030 R29 2.03213 0.00006 0.00000 0.00048 0.00055 2.03268 R30 2.02791 -0.00009 0.00000 0.00156 0.00199 2.02990 A1 2.06983 -0.00012 0.00000 -0.00448 -0.00433 2.06550 A2 2.07103 -0.00018 0.00000 -0.00461 -0.00444 2.06659 A3 2.11904 0.00004 0.00000 0.01183 0.01165 2.13069 A4 1.89219 0.00002 0.00000 0.01258 0.01237 1.90456 A5 1.49266 0.00011 0.00000 0.01677 0.01675 1.50941 A6 1.48904 0.00014 0.00000 0.01800 0.01800 1.50704 A7 2.09932 0.00017 0.00000 0.00003 -0.00081 2.09851 A8 1.69450 -0.00002 0.00000 -0.01327 -0.01324 1.68126 A9 1.89296 -0.00017 0.00000 -0.02234 -0.02232 1.87063 A10 1.19947 -0.00008 0.00000 -0.01792 -0.01788 1.18158 A11 1.89808 -0.00020 0.00000 -0.02942 -0.02945 1.86863 A12 0.77735 -0.00001 0.00000 -0.00760 -0.00768 0.76967 A13 0.77858 -0.00008 0.00000 -0.00856 -0.00867 0.76991 A14 1.04091 0.00011 0.00000 -0.00647 -0.00657 1.03434 A15 0.95978 0.00013 0.00000 -0.00785 -0.00786 0.95192 A16 2.09041 0.00004 0.00000 -0.01071 -0.01142 2.07900 A17 2.07856 -0.00018 0.00000 -0.00505 -0.00572 2.07284 A18 1.75060 0.00014 0.00000 0.01968 0.01962 1.77022 A19 2.18981 0.00018 0.00000 0.02205 0.02193 2.21174 A20 2.00425 -0.00020 0.00000 -0.01534 -0.01612 1.98813 A21 2.26084 0.00035 0.00000 0.02664 0.02669 2.28753 A22 1.48999 0.00024 0.00000 0.02795 0.02803 1.51802 A23 1.47899 0.00027 0.00000 0.02158 0.02195 1.50094 A24 1.43921 0.00021 0.00000 0.00732 0.00744 1.44665 A25 2.13188 0.00024 0.00000 0.01292 0.01272 2.14460 A26 0.84692 0.00011 0.00000 0.00145 0.00138 0.84830 A27 0.85711 0.00002 0.00000 -0.00164 -0.00182 0.85529 A28 0.75848 -0.00001 0.00000 -0.00038 -0.00056 0.75792 A29 2.08773 0.00007 0.00000 -0.00917 -0.00969 2.07804 A30 2.07841 -0.00015 0.00000 -0.00334 -0.00369 2.07473 A31 2.18574 0.00031 0.00000 0.02829 0.02825 2.21400 A32 2.00033 -0.00024 0.00000 -0.01176 -0.01216 1.98817 A33 1.49967 0.00013 0.00000 0.01696 0.01691 1.51659 A34 1.48388 0.00018 0.00000 0.01125 0.01149 1.49537 A35 1.44628 0.00008 0.00000 -0.00240 -0.00238 1.44390 A36 2.14148 0.00013 0.00000 0.00190 0.00164 2.14312 A37 0.75826 0.00000 0.00000 -0.00089 -0.00108 0.75718 A38 0.77252 0.00008 0.00000 -0.00446 -0.00462 0.76789 A39 2.16973 -0.00014 0.00000 -0.02339 -0.02350 2.14623 A40 1.18586 -0.00002 0.00000 -0.00890 -0.00907 1.17679 A41 1.92896 -0.00012 0.00000 -0.01473 -0.01476 1.91420 A42 1.68465 0.00006 0.00000 -0.00562 -0.00580 1.67886 A43 1.53450 -0.00009 0.00000 -0.01352 -0.01346 1.52104 A44 1.87009 -0.00001 0.00000 -0.00717 -0.00739 1.86271 A45 2.07052 -0.00011 0.00000 -0.00448 -0.00467 2.06585 A46 2.07114 -0.00008 0.00000 -0.00535 -0.00561 2.06553 A47 2.10333 0.00007 0.00000 -0.00231 -0.00284 2.10049 A48 0.84971 0.00015 0.00000 -0.00073 -0.00083 0.84888 A49 0.85405 0.00008 0.00000 0.00196 0.00187 0.85592 A50 2.28550 0.00021 0.00000 0.00738 0.00728 2.29278 A51 1.76507 0.00017 0.00000 0.01027 0.01022 1.77530 A52 0.75539 -0.00001 0.00000 0.00205 0.00194 0.75733 A53 2.20716 0.00019 0.00000 0.01098 0.01088 2.21805 A54 1.51038 0.00009 0.00000 0.01184 0.01186 1.52224 A55 1.40636 0.00035 0.00000 0.02448 0.02465 1.43101 A56 1.56345 0.00024 0.00000 0.01308 0.01310 1.57655 A57 1.50349 0.00005 0.00000 0.00141 0.00146 1.50495 A58 2.09430 0.00044 0.00000 0.03478 0.03469 2.12899 A59 2.09166 -0.00002 0.00000 -0.00833 -0.00842 2.08324 A60 2.07637 -0.00010 0.00000 -0.00357 -0.00425 2.07211 A61 2.00096 -0.00025 0.00000 -0.01401 -0.01469 1.98627 A62 0.75947 0.00000 0.00000 -0.00223 -0.00244 0.75704 A63 2.20530 0.00019 0.00000 0.01424 0.01412 2.21942 A64 1.50703 0.00010 0.00000 0.01323 0.01328 1.52032 A65 1.40599 0.00039 0.00000 0.03017 0.03053 1.43653 A66 1.50603 0.00004 0.00000 -0.00058 -0.00046 1.50558 A67 2.09616 0.00044 0.00000 0.03637 0.03636 2.13252 A68 2.09213 -0.00008 0.00000 -0.01130 -0.01158 2.08055 A69 2.08144 -0.00018 0.00000 -0.00991 -0.01087 2.07056 A70 1.99764 -0.00009 0.00000 -0.00842 -0.00920 1.98844 A71 1.32992 -0.00032 0.00000 -0.03574 -0.03585 1.29407 D1 -0.29550 -0.00042 0.00000 -0.02703 -0.02687 -0.32238 D2 -2.92568 0.00039 0.00000 0.04445 0.04429 -2.88139 D3 1.56990 0.00000 0.00000 0.01378 0.01372 1.58362 D4 1.57303 0.00012 0.00000 0.02235 0.02250 1.59553 D5 -3.12220 0.00008 0.00000 0.00604 0.00625 -3.11596 D6 0.53081 0.00088 0.00000 0.07753 0.07741 0.60822 D7 -1.25680 0.00050 0.00000 0.04686 0.04684 -1.20996 D8 -1.25367 0.00062 0.00000 0.05543 0.05562 -1.19805 D9 -2.31113 -0.00038 0.00000 -0.03163 -0.03136 -2.34248 D10 1.34188 0.00043 0.00000 0.03985 0.03981 1.38169 D11 -0.44573 0.00004 0.00000 0.00918 0.00924 -0.43649 D12 -0.44259 0.00016 0.00000 0.01775 0.01802 -0.42457 D13 -1.95462 -0.00041 0.00000 -0.03258 -0.03250 -1.98712 D14 1.69839 0.00040 0.00000 0.03891 0.03867 1.73705 D15 -0.08922 0.00001 0.00000 0.00823 0.00810 -0.08112 D16 -0.08609 0.00013 0.00000 0.01681 0.01688 -0.06921 D17 0.29511 0.00039 0.00000 0.02425 0.02409 0.31921 D18 2.90981 -0.00034 0.00000 -0.02983 -0.02980 2.88001 D19 -1.58190 -0.00012 0.00000 -0.01548 -0.01562 -1.59753 D20 3.12160 -0.00009 0.00000 -0.00883 -0.00902 3.11257 D21 -0.54689 -0.00082 0.00000 -0.06290 -0.06292 -0.60981 D22 1.24458 -0.00060 0.00000 -0.04856 -0.04874 1.19584 D23 2.30439 0.00043 0.00000 0.03113 0.03098 2.33537 D24 -1.36409 -0.00029 0.00000 -0.02294 -0.02292 -1.38701 D25 0.42737 -0.00007 0.00000 -0.00859 -0.00874 0.41863 D26 1.95329 0.00038 0.00000 0.02711 0.02707 1.98037 D27 -1.71519 -0.00035 0.00000 -0.02696 -0.02682 -1.74201 D28 0.07628 -0.00013 0.00000 -0.01261 -0.01264 0.06364 D29 -2.43525 0.00023 0.00000 0.00883 0.00881 -2.42644 D30 -3.13758 -0.00005 0.00000 -0.00079 -0.00077 -3.13835 D31 -1.20906 -0.00013 0.00000 -0.00831 -0.00815 -1.21721 D32 1.90318 0.00049 0.00000 0.02543 0.02544 1.92862 D33 1.20085 0.00022 0.00000 0.01581 0.01587 1.21672 D34 3.12937 0.00014 0.00000 0.00828 0.00848 3.13786 D35 3.12672 0.00005 0.00000 0.00876 0.00862 3.13535 D36 2.42439 -0.00022 0.00000 -0.00085 -0.00095 2.42344 D37 -1.93027 -0.00030 0.00000 -0.00838 -0.00834 -1.93861 D38 -1.72062 0.00034 0.00000 0.00991 0.00999 -1.71063 D39 -2.42295 0.00006 0.00000 0.00030 0.00041 -2.42254 D40 -0.49443 -0.00002 0.00000 -0.00723 -0.00697 -0.50140 D41 1.46041 -0.00014 0.00000 -0.01621 -0.01616 1.44425 D42 2.48470 -0.00027 0.00000 -0.01393 -0.01395 2.47075 D43 1.97768 -0.00001 0.00000 -0.00084 -0.00082 1.97686 D44 -2.67000 -0.00028 0.00000 -0.02296 -0.02290 -2.69290 D45 -1.64570 -0.00040 0.00000 -0.02068 -0.02069 -1.66639 D46 -2.15273 -0.00015 0.00000 -0.00759 -0.00756 -2.16029 D47 2.73198 0.00008 0.00000 -0.00570 -0.00557 2.72641 D48 -2.52691 -0.00004 0.00000 -0.00343 -0.00336 -2.53027 D49 -3.03394 0.00021 0.00000 0.00966 0.00978 -3.02416 D50 -3.11317 0.00020 0.00000 0.01982 0.01970 -3.09348 D51 1.09811 0.00036 0.00000 0.02127 0.02123 1.11934 D52 0.62422 0.00026 0.00000 0.01477 0.01486 0.63908 D53 1.17092 0.00031 0.00000 0.01451 0.01467 1.18559 D54 1.63745 0.00017 0.00000 0.01145 0.01147 1.64892 D55 -1.95515 -0.00006 0.00000 -0.01598 -0.01608 -1.97123 D56 2.16552 0.00008 0.00000 -0.00219 -0.00228 2.16324 D57 -1.43814 0.00002 0.00000 -0.00007 -0.00017 -1.43831 D58 2.68253 0.00015 0.00000 0.01372 0.01363 2.69616 D59 -2.46662 0.00009 0.00000 0.00032 0.00037 -2.46625 D60 1.65405 0.00023 0.00000 0.01411 0.01417 1.66821 D61 -0.89661 0.00010 0.00000 0.00167 0.00187 -0.89474 D62 2.04201 -0.00020 0.00000 -0.00462 -0.00468 2.03733 D63 0.42976 0.00004 0.00000 -0.00078 -0.00088 0.42889 D64 0.41512 0.00000 0.00000 -0.00426 -0.00429 0.41083 D65 0.84109 0.00009 0.00000 0.00547 0.00544 0.84653 D66 2.33004 0.00029 0.00000 0.01509 0.01496 2.34500 D67 -1.33299 -0.00055 0.00000 -0.04373 -0.04374 -1.37673 D68 0.07230 0.00003 0.00000 0.00058 0.00056 0.07286 D69 0.05765 -0.00001 0.00000 -0.00290 -0.00286 0.05480 D70 0.48362 0.00008 0.00000 0.00683 0.00688 0.49050 D71 1.97257 0.00028 0.00000 0.01645 0.01640 1.98897 D72 -1.69046 -0.00056 0.00000 -0.04237 -0.04230 -1.73276 D73 -1.62402 0.00018 0.00000 0.02274 0.02268 -1.60134 D74 -1.63866 0.00014 0.00000 0.01926 0.01926 -1.61940 D75 -1.21270 0.00024 0.00000 0.02900 0.02899 -1.18370 D76 0.27625 0.00043 0.00000 0.03862 0.03851 0.31477 D77 2.89641 -0.00041 0.00000 -0.02021 -0.02018 2.87623 D78 1.22035 -0.00027 0.00000 -0.02418 -0.02422 1.19612 D79 1.20570 -0.00031 0.00000 -0.02766 -0.02764 1.17806 D80 1.63167 -0.00021 0.00000 -0.01792 -0.01791 1.61376 D81 3.12062 -0.00002 0.00000 -0.00830 -0.00839 3.11223 D82 -0.54241 -0.00086 0.00000 -0.06712 -0.06708 -0.60949 D83 -0.42979 -0.00004 0.00000 0.01007 0.01006 -0.41973 D84 -2.33847 -0.00028 0.00000 -0.01122 -0.01094 -2.34941 D85 1.32081 0.00050 0.00000 0.05471 0.05464 1.37544 D86 1.63227 -0.00020 0.00000 -0.01957 -0.01963 1.61264 D87 -0.27641 -0.00044 0.00000 -0.04086 -0.04063 -0.31704 D88 -2.90032 0.00034 0.00000 0.02507 0.02495 -2.87537 D89 -1.21199 0.00026 0.00000 0.02722 0.02711 -1.18488 D90 -3.12067 0.00002 0.00000 0.00593 0.00611 -3.11457 D91 0.53860 0.00080 0.00000 0.07186 0.07168 0.61029 D92 0.86303 0.00017 0.00000 -0.00653 -0.00619 0.85685 D93 0.53342 0.00025 0.00000 0.01064 0.01124 0.54466 D94 -1.34580 -0.00025 0.00000 -0.03837 -0.03787 -1.38367 D95 2.28670 0.00049 0.00000 0.02493 0.02504 2.31174 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.050715 0.001800 NO RMS Displacement 0.009976 0.001200 NO Predicted change in Energy=-7.162975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004269 -2.480512 -0.421687 2 1 0 -0.033890 -3.111859 0.448942 3 6 0 -1.182041 -1.874483 -0.836614 4 1 0 -2.122338 -2.265435 -0.489745 5 1 0 -1.224663 -1.447645 -1.821488 6 6 0 1.223291 -1.976419 -0.830709 7 1 0 2.124798 -2.444381 -0.476112 8 1 0 1.309253 -1.555933 -1.815358 9 6 0 0.118556 0.394622 -0.225597 10 1 0 0.145790 1.039354 -1.086066 11 6 0 1.298560 -0.213797 0.180277 12 1 0 2.239143 0.178028 -0.163474 13 1 0 1.343278 -0.651295 1.160536 14 6 0 -1.108552 -0.115279 0.177651 15 1 0 -2.011782 0.355562 -0.168036 16 1 0 -1.189718 -0.546472 1.158131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.388014 2.121793 0.000000 4 H 2.130049 2.441144 1.075788 0.000000 5 H 2.124998 3.056534 1.074236 1.802260 0.000000 6 C 1.388637 2.123024 2.407498 3.375355 2.693274 7 H 2.130069 2.441553 3.374897 4.250926 3.744650 8 H 2.126618 3.058103 2.695544 3.746527 2.536236 9 C 2.884430 3.574025 2.685840 3.488164 2.782993 10 H 3.585160 4.429571 3.211823 4.052362 2.933283 11 C 2.682857 3.200994 3.153621 4.044836 3.449072 12 H 3.488181 4.045378 4.046038 5.009939 4.170105 13 H 2.768636 2.908149 3.444131 4.164058 4.015091 14 C 2.678240 3.194994 2.031978 2.469079 2.405252 15 H 3.483930 4.039274 2.471552 2.642981 2.570023 16 H 2.764349 2.901740 2.396389 2.557364 3.113111 6 7 8 9 10 6 C 0.000000 7 H 1.075845 0.000000 8 H 1.074119 1.802230 0.000000 9 C 2.684853 3.485355 2.783840 0.000000 10 H 3.212647 4.052767 2.936158 1.075559 0.000000 11 C 2.033370 2.467594 2.404996 1.388278 2.122001 12 H 2.473620 2.643453 2.569053 2.132525 2.444419 13 H 2.394870 2.550401 3.110542 2.124912 3.056058 14 C 3.149305 4.038152 3.448673 1.388670 2.122153 15 H 4.042644 5.004587 4.170942 2.131474 2.442431 16 H 3.438436 4.154374 4.013166 2.124134 3.055298 11 12 13 14 15 11 C 0.000000 12 H 1.075355 0.000000 13 H 1.074388 1.800931 0.000000 14 C 2.409128 3.377789 2.695338 0.000000 15 H 3.376960 4.254634 3.746371 1.075647 0.000000 16 H 2.694141 3.745481 2.535165 1.074177 1.802270 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 -1.411968 0.025158 -0.284531 2 1 0 -1.793529 0.030997 -1.290438 3 6 0 -1.006620 -1.185754 0.259496 4 1 0 -1.347771 -2.101810 -0.189702 5 1 0 -0.856266 -1.251002 1.321155 6 6 0 -0.961168 1.221314 0.257966 7 1 0 -1.265671 2.148320 -0.195224 8 1 0 -0.809279 1.284798 1.319395 9 6 0 1.416028 -0.026421 0.280899 10 1 0 1.813005 -0.035481 1.280476 11 6 0 1.006135 1.186892 -0.254990 12 1 0 1.348961 2.103171 0.191431 13 1 0 0.844428 1.254890 -1.314961 14 6 0 0.958147 -1.221757 -0.257543 15 1 0 1.267658 -2.150685 0.187781 16 1 0 0.795135 -1.279794 -1.317691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5996013 4.0048954 2.4661233 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5720466402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619256687 A.U. after 13 cycles Convg = 0.1818D-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 0.000773787 0.000278727 -0.001082079 2 1 0.000110945 -0.000094014 -0.000222959 3 6 -0.000721267 0.000776299 0.000548084 4 1 -0.000136484 0.000378305 0.000299824 5 1 -0.000177770 0.000180834 0.000152763 6 6 0.000473352 -0.000090427 0.000920449 7 1 0.000151060 0.000269225 0.000143839 8 1 0.000017333 0.000131958 0.000090471 9 6 0.000096412 -0.000077911 -0.000070571 10 1 0.000020769 0.000028959 -0.000152866 11 6 -0.000180936 -0.001228180 0.000475850 12 1 0.000139664 -0.000028586 -0.000684214 13 1 0.000206796 0.000309058 -0.000043937 14 6 -0.000209142 -0.000823927 -0.000035929 15 1 -0.000119789 -0.000199589 -0.000363916 16 1 -0.000444731 0.000189269 0.000025191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228180 RMS 0.000420518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000680192 RMS 0.000121314 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02617 0.00576 0.00594 0.00744 0.00783 Eigenvalues --- 0.01034 0.01080 0.01115 0.01176 0.01251 Eigenvalues --- 0.01289 0.01399 0.01546 0.01685 0.01880 Eigenvalues --- 0.01937 0.02164 0.02396 0.02527 0.03388 Eigenvalues --- 0.03713 0.03961 0.04412 0.04644 0.05301 Eigenvalues --- 0.05458 0.05936 0.07735 0.16452 0.17718 Eigenvalues --- 0.19794 0.20948 0.23511 0.24750 0.26620 Eigenvalues --- 0.26953 0.30129 0.30948 0.31837 0.36482 Eigenvalues --- 0.39096 0.39144 Eigenvectors required to have negative eigenvalues: R19 R11 R22 R12 R20 1 -0.31496 0.29411 -0.18234 0.18111 -0.16289 R23 D5 D81 R3 R21 1 -0.15880 0.15704 0.15333 0.14965 -0.14699 RFO step: Lambda0=1.141847126D-06 Lambda=-8.65018710D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00358571 RMS(Int)= 0.00002274 Iteration 2 RMS(Cart)= 0.00001405 RMS(Int)= 0.00001543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00013 0.00000 0.00015 0.00015 2.03323 R2 2.62297 0.00068 0.00000 0.00150 0.00151 2.62447 R3 2.62414 0.00006 0.00000 -0.00099 -0.00099 2.62315 R4 5.45078 -0.00012 0.00000 -0.00357 -0.00359 5.44719 R5 5.06986 -0.00017 0.00000 -0.00740 -0.00743 5.06243 R6 5.23196 0.00009 0.00000 0.01469 0.01468 5.24664 R7 5.22386 0.00035 0.00000 0.01994 0.01991 5.24377 R8 2.03295 0.00018 0.00000 0.00025 0.00026 2.03320 R9 2.03001 0.00004 0.00000 0.00016 0.00016 2.03017 R10 5.07550 -0.00007 0.00000 -0.00719 -0.00719 5.06831 R11 3.83988 -0.00027 0.00000 -0.01146 -0.01146 3.82842 R12 4.67056 -0.00025 0.00000 -0.01468 -0.01468 4.65588 R13 4.52852 -0.00013 0.00000 0.00035 0.00036 4.52887 R14 4.66588 -0.00026 0.00000 -0.01104 -0.01104 4.65485 R15 5.25910 -0.00003 0.00000 -0.00458 -0.00458 5.25452 R16 4.54527 -0.00016 0.00000 -0.01357 -0.01357 4.53170 R17 2.03305 0.00008 0.00000 -0.00014 -0.00014 2.03292 R18 2.02979 0.00001 0.00000 0.00013 0.00011 2.02990 R19 3.84251 -0.00019 0.00000 -0.01528 -0.01527 3.82724 R20 4.67446 -0.00012 0.00000 -0.02004 -0.02003 4.65443 R21 4.52565 -0.00009 0.00000 0.00221 0.00222 4.52787 R22 4.66308 -0.00016 0.00000 -0.01067 -0.01067 4.65241 R23 4.54478 -0.00014 0.00000 -0.01440 -0.01438 4.53040 R24 2.03251 0.00014 0.00000 0.00036 0.00036 2.03287 R25 2.62347 0.00037 0.00000 0.00225 0.00227 2.62574 R26 2.62421 0.00039 0.00000 0.00220 0.00223 2.62643 R27 2.03213 0.00036 0.00000 0.00068 0.00068 2.03280 R28 2.03030 -0.00015 0.00000 0.00096 0.00098 2.03128 R29 2.03268 0.00021 0.00000 0.00023 0.00023 2.03291 R30 2.02990 -0.00002 0.00000 0.00017 0.00019 2.03009 A1 2.06550 -0.00008 0.00000 -0.00349 -0.00347 2.06203 A2 2.06659 -0.00014 0.00000 -0.00339 -0.00337 2.06322 A3 2.13069 0.00002 0.00000 0.00485 0.00484 2.13553 A4 1.90456 -0.00003 0.00000 0.00382 0.00381 1.90837 A5 1.50941 0.00000 0.00000 0.00435 0.00436 1.51377 A6 1.50704 0.00001 0.00000 0.00504 0.00503 1.51206 A7 2.09851 0.00020 0.00000 0.00566 0.00560 2.10410 A8 1.68126 0.00007 0.00000 -0.00072 -0.00072 1.68054 A9 1.87063 0.00002 0.00000 -0.00399 -0.00399 1.86664 A10 1.18158 0.00009 0.00000 -0.00094 -0.00094 1.18065 A11 1.86863 0.00014 0.00000 -0.00216 -0.00216 1.86647 A12 0.76967 0.00005 0.00000 -0.00038 -0.00039 0.76928 A13 0.76991 0.00006 0.00000 -0.00006 -0.00007 0.76985 A14 1.03434 0.00015 0.00000 0.00117 0.00117 1.03550 A15 0.95192 0.00017 0.00000 0.00037 0.00038 0.95230 A16 2.07900 0.00012 0.00000 0.00015 0.00015 2.07914 A17 2.07284 -0.00009 0.00000 0.00070 0.00070 2.07355 A18 1.77022 -0.00002 0.00000 0.00446 0.00445 1.77467 A19 2.21174 0.00006 0.00000 0.00614 0.00611 2.21785 A20 1.98813 0.00000 0.00000 -0.00211 -0.00211 1.98602 A21 2.28753 0.00003 0.00000 0.00066 0.00066 2.28819 A22 1.51802 -0.00009 0.00000 0.00132 0.00132 1.51934 A23 1.50094 -0.00010 0.00000 -0.00351 -0.00350 1.49744 A24 1.44665 -0.00004 0.00000 -0.00662 -0.00662 1.44003 A25 2.14460 0.00003 0.00000 -0.00301 -0.00304 2.14156 A26 0.84830 0.00015 0.00000 0.00175 0.00177 0.85007 A27 0.85529 0.00010 0.00000 0.00193 0.00194 0.85723 A28 0.75792 0.00007 0.00000 0.00094 0.00093 0.75885 A29 2.07804 0.00016 0.00000 0.00046 0.00044 2.07848 A30 2.07473 -0.00015 0.00000 -0.00223 -0.00221 2.07251 A31 2.21400 0.00008 0.00000 0.00575 0.00573 2.21972 A32 1.98817 0.00001 0.00000 -0.00100 -0.00101 1.98716 A33 1.51659 -0.00007 0.00000 0.00233 0.00233 1.51892 A34 1.49537 -0.00001 0.00000 0.00051 0.00052 1.49589 A35 1.44390 -0.00005 0.00000 -0.00397 -0.00397 1.43993 A36 2.14312 -0.00002 0.00000 -0.00124 -0.00125 2.14187 A37 0.75718 0.00006 0.00000 0.00195 0.00194 0.75912 A38 0.76789 0.00012 0.00000 0.00107 0.00107 0.76896 A39 2.14623 -0.00004 0.00000 -0.00804 -0.00805 2.13818 A40 1.17679 0.00010 0.00000 0.00105 0.00104 1.17783 A41 1.91420 -0.00005 0.00000 -0.00484 -0.00484 1.90935 A42 1.67886 0.00011 0.00000 -0.00099 -0.00100 1.67786 A43 1.52104 -0.00006 0.00000 -0.00549 -0.00548 1.51556 A44 1.86271 0.00011 0.00000 0.00130 0.00129 1.86399 A45 2.06585 -0.00004 0.00000 -0.00110 -0.00112 2.06473 A46 2.06553 -0.00002 0.00000 -0.00150 -0.00150 2.06402 A47 2.10049 0.00006 0.00000 -0.00033 -0.00035 2.10014 A48 0.84888 0.00010 0.00000 0.00151 0.00151 0.85040 A49 0.85592 0.00000 0.00000 0.00112 0.00112 0.85705 A50 2.29278 -0.00007 0.00000 -0.00393 -0.00394 2.28884 A51 1.77530 0.00003 0.00000 0.00306 0.00305 1.77835 A52 0.75733 0.00005 0.00000 0.00188 0.00188 0.75920 A53 2.21805 0.00007 0.00000 0.00391 0.00390 2.22194 A54 1.52224 -0.00011 0.00000 -0.00234 -0.00233 1.51992 A55 1.43101 0.00006 0.00000 0.00635 0.00636 1.43737 A56 1.57655 0.00001 0.00000 0.00316 0.00315 1.57970 A57 1.50495 -0.00011 0.00000 -0.00687 -0.00688 1.49807 A58 2.12899 0.00011 0.00000 0.01024 0.01024 2.13923 A59 2.08324 -0.00002 0.00000 -0.00269 -0.00268 2.08056 A60 2.07211 0.00000 0.00000 -0.00118 -0.00122 2.07089 A61 1.98627 0.00001 0.00000 -0.00043 -0.00043 1.98584 A62 0.75704 0.00008 0.00000 0.00164 0.00164 0.75868 A63 2.21942 0.00003 0.00000 0.00179 0.00177 2.22119 A64 1.52032 -0.00010 0.00000 -0.00043 -0.00043 1.51989 A65 1.43653 0.00000 0.00000 0.00191 0.00192 1.43845 A66 1.50558 -0.00012 0.00000 -0.00731 -0.00731 1.49827 A67 2.13252 0.00009 0.00000 0.00706 0.00702 2.13955 A68 2.08055 0.00002 0.00000 -0.00238 -0.00237 2.07818 A69 2.07056 0.00003 0.00000 0.00221 0.00220 2.07276 A70 1.98844 -0.00002 0.00000 -0.00197 -0.00198 1.98645 A71 1.29407 -0.00007 0.00000 -0.00922 -0.00922 1.28486 D1 -0.32238 0.00004 0.00000 0.00417 0.00417 -0.31821 D2 -2.88139 -0.00001 0.00000 0.00719 0.00718 -2.87421 D3 1.58362 -0.00001 0.00000 0.00657 0.00656 1.59018 D4 1.59553 0.00008 0.00000 0.01162 0.01163 1.60717 D5 -3.11596 0.00011 0.00000 0.00878 0.00881 -3.10715 D6 0.60822 0.00006 0.00000 0.01180 0.01182 0.62004 D7 -1.20996 0.00006 0.00000 0.01117 0.01119 -1.19876 D8 -1.19805 0.00015 0.00000 0.01622 0.01627 -1.18178 D9 -2.34248 0.00006 0.00000 0.00140 0.00140 -2.34108 D10 1.38169 0.00000 0.00000 0.00442 0.00442 1.38611 D11 -0.43649 0.00001 0.00000 0.00379 0.00379 -0.43269 D12 -0.42457 0.00009 0.00000 0.00884 0.00887 -0.41571 D13 -1.98712 0.00006 0.00000 0.00252 0.00250 -1.98463 D14 1.73705 0.00000 0.00000 0.00554 0.00551 1.74256 D15 -0.08112 0.00001 0.00000 0.00492 0.00488 -0.07624 D16 -0.06921 0.00009 0.00000 0.00996 0.00996 -0.05925 D17 0.31921 -0.00006 0.00000 -0.00196 -0.00196 0.31725 D18 2.88001 -0.00002 0.00000 -0.00741 -0.00740 2.87261 D19 -1.59753 -0.00018 0.00000 -0.01091 -0.01093 -1.60846 D20 3.11257 -0.00011 0.00000 -0.00659 -0.00662 3.10596 D21 -0.60981 -0.00008 0.00000 -0.01204 -0.01206 -0.62186 D22 1.19584 -0.00023 0.00000 -0.01553 -0.01559 1.18025 D23 2.33537 0.00003 0.00000 0.00392 0.00391 2.33928 D24 -1.38701 0.00007 0.00000 -0.00153 -0.00153 -1.38854 D25 0.41863 -0.00009 0.00000 -0.00503 -0.00506 0.41358 D26 1.98037 -0.00001 0.00000 0.00159 0.00160 1.98197 D27 -1.74201 0.00003 0.00000 -0.00386 -0.00384 -1.74585 D28 0.06364 -0.00013 0.00000 -0.00735 -0.00737 0.05626 D29 -2.42644 0.00013 0.00000 0.00613 0.00613 -2.42032 D30 -3.13835 -0.00007 0.00000 -0.00059 -0.00058 -3.13893 D31 -1.21721 -0.00004 0.00000 -0.00018 -0.00017 -1.21738 D32 1.92862 0.00026 0.00000 0.01167 0.01164 1.94027 D33 1.21672 0.00006 0.00000 0.00494 0.00494 1.22166 D34 3.13786 0.00009 0.00000 0.00535 0.00534 -3.13999 D35 3.13535 0.00007 0.00000 0.00683 0.00680 -3.14104 D36 2.42344 -0.00013 0.00000 0.00010 0.00009 2.42354 D37 -1.93861 -0.00010 0.00000 0.00051 0.00050 -1.93811 D38 -1.71063 0.00026 0.00000 0.00786 0.00785 -1.70278 D39 -2.42254 0.00006 0.00000 0.00113 0.00115 -2.42139 D40 -0.50140 0.00009 0.00000 0.00154 0.00155 -0.49985 D41 1.44425 -0.00011 0.00000 -0.00726 -0.00726 1.43699 D42 2.47075 -0.00009 0.00000 -0.00590 -0.00589 2.46486 D43 1.97686 0.00007 0.00000 0.00213 0.00210 1.97896 D44 -2.69290 -0.00017 0.00000 -0.01015 -0.01012 -2.70302 D45 -1.66639 -0.00015 0.00000 -0.00878 -0.00876 -1.67515 D46 -2.16029 0.00001 0.00000 -0.00075 -0.00076 -2.16105 D47 2.72641 0.00002 0.00000 -0.00295 -0.00293 2.72348 D48 -2.53027 0.00003 0.00000 -0.00158 -0.00157 -2.53184 D49 -3.02416 0.00020 0.00000 0.00645 0.00643 -3.01773 D50 -3.09348 -0.00004 0.00000 0.00166 0.00168 -3.09180 D51 1.11934 0.00009 0.00000 0.00384 0.00384 1.12318 D52 0.63908 0.00004 0.00000 0.00074 0.00075 0.63983 D53 1.18559 0.00006 0.00000 0.00087 0.00090 1.18649 D54 1.64892 -0.00003 0.00000 -0.00009 -0.00009 1.64883 D55 -1.97123 -0.00005 0.00000 -0.00764 -0.00764 -1.97887 D56 2.16324 -0.00004 0.00000 -0.00415 -0.00415 2.15909 D57 -1.43831 0.00003 0.00000 0.00045 0.00044 -1.43787 D58 2.69616 0.00004 0.00000 0.00394 0.00393 2.70009 D59 -2.46625 0.00006 0.00000 0.00095 0.00095 -2.46530 D60 1.66821 0.00007 0.00000 0.00444 0.00444 1.67265 D61 -0.89474 0.00000 0.00000 -0.00473 -0.00471 -0.89946 D62 2.03733 -0.00016 0.00000 -0.00455 -0.00456 2.03277 D63 0.42889 0.00004 0.00000 0.00160 0.00160 0.43049 D64 0.41083 0.00005 0.00000 0.00045 0.00044 0.41127 D65 0.84653 0.00005 0.00000 0.00360 0.00360 0.85013 D66 2.34500 -0.00008 0.00000 -0.00242 -0.00242 2.34257 D67 -1.37673 -0.00009 0.00000 -0.01055 -0.01055 -1.38728 D68 0.07286 0.00002 0.00000 0.00230 0.00231 0.07517 D69 0.05480 0.00003 0.00000 0.00115 0.00115 0.05595 D70 0.49050 0.00003 0.00000 0.00430 0.00431 0.49481 D71 1.98897 -0.00009 0.00000 -0.00172 -0.00172 1.98725 D72 -1.73276 -0.00011 0.00000 -0.00985 -0.00984 -1.74260 D73 -1.60134 0.00004 0.00000 0.00849 0.00849 -1.59285 D74 -1.61940 0.00006 0.00000 0.00734 0.00734 -1.61207 D75 -1.18370 0.00005 0.00000 0.01049 0.01050 -1.17321 D76 0.31477 -0.00007 0.00000 0.00447 0.00447 0.31924 D77 2.87623 -0.00009 0.00000 -0.00366 -0.00366 2.87257 D78 1.19612 0.00002 0.00000 -0.00130 -0.00130 1.19483 D79 1.17806 0.00003 0.00000 -0.00246 -0.00245 1.17561 D80 1.61376 0.00003 0.00000 0.00070 0.00071 1.61447 D81 3.11223 -0.00009 0.00000 -0.00532 -0.00532 3.10691 D82 -0.60949 -0.00011 0.00000 -0.01345 -0.01345 -0.62294 D83 -0.41973 -0.00005 0.00000 0.00433 0.00433 -0.41540 D84 -2.34941 0.00005 0.00000 0.00583 0.00584 -2.34357 D85 1.37544 0.00000 0.00000 0.01041 0.01043 1.38587 D86 1.61264 -0.00005 0.00000 -0.00424 -0.00423 1.60841 D87 -0.31704 0.00005 0.00000 -0.00273 -0.00272 -0.31976 D88 -2.87537 -0.00001 0.00000 0.00185 0.00186 -2.87351 D89 -1.18488 -0.00003 0.00000 0.00548 0.00548 -1.17941 D90 -3.11457 0.00007 0.00000 0.00699 0.00699 -3.10758 D91 0.61029 0.00002 0.00000 0.01157 0.01158 0.62186 D92 0.85685 0.00020 0.00000 0.00040 0.00038 0.85723 D93 0.54466 0.00021 0.00000 0.00816 0.00820 0.55286 D94 -1.38367 0.00016 0.00000 -0.00340 -0.00341 -1.38708 D95 2.31174 0.00010 0.00000 0.00118 0.00116 2.31290 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.019081 0.001800 NO RMS Displacement 0.003586 0.001200 NO Predicted change in Energy=-4.305132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002647 -2.479612 -0.427318 2 1 0 -0.032271 -3.117205 0.438845 3 6 0 -1.183161 -1.871306 -0.833699 4 1 0 -2.121884 -2.263588 -0.483663 5 1 0 -1.232497 -1.442432 -1.817465 6 6 0 1.226263 -1.973484 -0.827903 7 1 0 2.126376 -2.443268 -0.472395 8 1 0 1.315540 -1.552321 -1.812030 9 6 0 0.118516 0.393237 -0.224775 10 1 0 0.145809 1.033111 -1.089097 11 6 0 1.298862 -0.218158 0.179749 12 1 0 2.238604 0.172824 -0.168357 13 1 0 1.345929 -0.647377 1.164120 14 6 0 -1.109980 -0.117315 0.177481 15 1 0 -2.011665 0.353027 -0.173273 16 1 0 -1.196377 -0.542075 1.160430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075937 0.000000 3 C 1.388810 2.120420 0.000000 4 H 2.130964 2.438476 1.075924 0.000000 5 H 2.126213 3.055543 1.074319 1.801203 0.000000 6 C 1.388112 2.120532 2.411597 3.378276 2.703100 7 H 2.129811 2.438095 3.377976 4.252074 3.754054 8 H 2.124833 3.054815 2.702294 3.753178 2.550412 9 C 2.882527 3.575798 2.682034 3.484987 2.780572 10 H 3.577598 4.426221 3.204220 4.046876 2.925502 11 C 2.678923 3.200550 3.149669 4.040470 3.448984 12 H 3.482195 4.043495 4.040993 5.004935 4.168591 13 H 2.776403 2.919848 3.447547 4.165700 4.021224 14 C 2.678136 3.198297 2.025914 2.463239 2.398073 15 H 3.482030 4.041682 2.463785 2.637264 2.556197 16 H 2.774884 2.916697 2.396577 2.554058 3.111239 6 7 8 9 10 6 C 0.000000 7 H 1.075773 0.000000 8 H 1.074176 1.801628 0.000000 9 C 2.681834 3.484047 2.781626 0.000000 10 H 3.205497 4.048231 2.928372 1.075748 0.000000 11 C 2.025290 2.461948 2.397385 1.389482 2.122539 12 H 2.463021 2.636090 2.555354 2.132261 2.442876 13 H 2.396045 2.551961 3.110839 2.125664 3.056355 14 C 3.148681 4.038119 3.449717 1.389848 2.122430 15 H 4.040466 5.003211 4.169673 2.131183 2.440480 16 H 3.445516 4.161892 4.020677 2.126628 3.056640 11 12 13 14 15 11 C 0.000000 12 H 1.075714 0.000000 13 H 1.074909 1.801414 0.000000 14 C 2.410953 3.378876 2.699242 0.000000 15 H 3.377937 4.254090 3.750048 1.075772 0.000000 16 H 2.700532 3.751780 2.544488 1.074278 1.801296 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 -1.412598 0.005080 -0.279120 2 1 0 -1.801169 0.005372 -1.282441 3 6 0 -0.984764 -1.202367 0.257374 4 1 0 -1.312283 -2.121868 -0.195240 5 1 0 -0.831722 -1.272081 1.318449 6 6 0 -0.975852 1.209213 0.255830 7 1 0 -1.295835 2.130172 -0.198850 8 1 0 -0.824247 1.278320 1.317006 9 6 0 1.415145 -0.005191 0.280104 10 1 0 1.806295 -0.007914 1.282216 11 6 0 0.983838 1.202227 -0.255410 12 1 0 1.310655 2.122808 0.195014 13 1 0 0.830523 1.269690 -1.317188 14 6 0 0.974591 -1.208707 -0.257613 15 1 0 1.296289 -2.131257 0.192605 16 1 0 0.819336 -1.274773 -1.318558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931347 4.0197560 2.4679432 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6415068332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619307003 A.U. after 12 cycles Convg = 0.4122D-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 -0.000633683 -0.000548980 0.000686386 2 1 0.000045531 -0.000050037 -0.000051286 3 6 -0.000039494 0.000617146 -0.000185355 4 1 0.000076265 0.000062446 0.000256540 5 1 -0.000047911 0.000167436 0.000103131 6 6 0.000421844 0.000603292 -0.000375479 7 1 0.000080404 0.000048452 0.000167728 8 1 0.000222282 0.000243780 0.000035043 9 6 -0.000204800 -0.000939652 0.000019794 10 1 0.000014731 0.000051430 0.000005620 11 6 -0.000378452 -0.000253367 0.000702929 12 1 0.000016702 0.000035649 -0.000360963 13 1 0.000179548 0.000005455 -0.000497187 14 6 0.000464616 0.000141518 -0.000162456 15 1 -0.000112466 -0.000094369 -0.000258377 16 1 -0.000105116 -0.000090199 -0.000086069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939652 RMS 0.000321541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000612515 RMS 0.000086995 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02642 0.00149 0.00604 0.00678 0.00875 Eigenvalues --- 0.00975 0.01035 0.01171 0.01215 0.01256 Eigenvalues --- 0.01317 0.01419 0.01548 0.01753 0.01878 Eigenvalues --- 0.01940 0.02168 0.02304 0.02549 0.03382 Eigenvalues --- 0.03704 0.03950 0.04469 0.04631 0.05286 Eigenvalues --- 0.05460 0.05921 0.07719 0.16449 0.17667 Eigenvalues --- 0.19755 0.20907 0.23501 0.24716 0.26605 Eigenvalues --- 0.26945 0.30132 0.30933 0.31835 0.36434 Eigenvalues --- 0.39096 0.39144 Eigenvectors required to have negative eigenvalues: R19 R11 R22 R20 R12 1 -0.32363 0.28430 -0.18906 -0.17329 0.16938 R23 D5 R3 R21 D81 1 -0.16917 0.16100 0.15458 -0.15007 0.14949 RFO step: Lambda0=8.676905621D-07 Lambda=-1.69894361D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01530202 RMS(Int)= 0.00036891 Iteration 2 RMS(Cart)= 0.00024450 RMS(Int)= 0.00022539 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00022539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03323 -0.00001 0.00000 -0.00048 -0.00048 2.03274 R2 2.62447 0.00019 0.00000 0.01759 0.01787 2.64234 R3 2.62315 0.00061 0.00000 0.02353 0.02370 2.64685 R4 5.44719 -0.00011 0.00000 0.00622 0.00655 5.45373 R5 5.06243 0.00010 0.00000 0.02989 0.03012 5.09255 R6 5.24664 0.00003 0.00000 0.04498 0.04541 5.29205 R7 5.24377 -0.00005 0.00000 0.06821 0.06846 5.31223 R8 2.03320 0.00001 0.00000 0.00147 0.00155 2.03475 R9 2.03017 0.00000 0.00000 0.00096 0.00108 2.03125 R10 5.06831 -0.00019 0.00000 -0.05479 -0.05498 5.01333 R11 3.82842 -0.00011 0.00000 -0.05177 -0.05186 3.77656 R12 4.65588 -0.00012 0.00000 -0.06142 -0.06136 4.59452 R13 4.52887 -0.00006 0.00000 -0.01833 -0.01880 4.51007 R14 4.65485 -0.00008 0.00000 -0.02164 -0.02166 4.63318 R15 5.25452 -0.00007 0.00000 -0.03905 -0.03906 5.21546 R16 4.53170 -0.00009 0.00000 -0.05374 -0.05388 4.47782 R17 2.03292 0.00010 0.00000 0.00410 0.00415 2.03707 R18 2.02990 0.00002 0.00000 0.00097 0.00113 2.03103 R19 3.82724 -0.00012 0.00000 -0.03471 -0.03486 3.79239 R20 4.65443 -0.00012 0.00000 -0.04122 -0.04140 4.61304 R21 4.52787 -0.00018 0.00000 -0.03009 -0.03031 4.49756 R22 4.65241 -0.00002 0.00000 -0.02268 -0.02280 4.62961 R23 4.53040 -0.00007 0.00000 -0.05873 -0.05897 4.47143 R24 2.03287 0.00003 0.00000 0.00167 0.00167 2.03454 R25 2.62574 -0.00014 0.00000 -0.01215 -0.01218 2.61356 R26 2.62643 -0.00030 0.00000 -0.00816 -0.00822 2.61821 R27 2.03280 0.00021 0.00000 -0.00077 -0.00072 2.03209 R28 2.03128 -0.00023 0.00000 -0.00882 -0.00893 2.02235 R29 2.03291 0.00016 0.00000 -0.00102 -0.00110 2.03181 R30 2.03009 0.00004 0.00000 -0.00236 -0.00238 2.02772 A1 2.06203 0.00007 0.00000 0.01571 0.01604 2.07807 A2 2.06322 0.00005 0.00000 0.01303 0.01341 2.07663 A3 2.13553 0.00000 0.00000 0.03872 0.03850 2.17403 A4 1.90837 0.00001 0.00000 0.03289 0.03275 1.94112 A5 1.51377 0.00006 0.00000 0.03778 0.03767 1.55144 A6 1.51206 0.00004 0.00000 0.04750 0.04730 1.55937 A7 2.10410 -0.00013 0.00000 -0.03133 -0.03185 2.07225 A8 1.68054 -0.00007 0.00000 -0.02735 -0.02743 1.65312 A9 1.86664 -0.00003 0.00000 -0.02197 -0.02222 1.84442 A10 1.18065 -0.00006 0.00000 -0.02670 -0.02664 1.15401 A11 1.86647 -0.00008 0.00000 -0.02785 -0.02809 1.83838 A12 0.76928 -0.00004 0.00000 -0.00123 -0.00139 0.76789 A13 0.76985 -0.00004 0.00000 -0.00743 -0.00750 0.76234 A14 1.03550 -0.00004 0.00000 -0.00494 -0.00506 1.03044 A15 0.95230 0.00002 0.00000 0.00951 0.00928 0.96158 A16 2.07914 -0.00008 0.00000 -0.02081 -0.02108 2.05806 A17 2.07355 0.00007 0.00000 0.00688 0.00643 2.07998 A18 1.77467 -0.00004 0.00000 0.03015 0.03041 1.80508 A19 2.21785 0.00002 0.00000 0.03658 0.03676 2.25461 A20 1.98602 0.00002 0.00000 -0.00895 -0.00919 1.97683 A21 2.28819 -0.00004 0.00000 0.01919 0.01923 2.30743 A22 1.51934 0.00001 0.00000 0.02000 0.01998 1.53932 A23 1.49744 -0.00003 0.00000 0.00570 0.00596 1.50340 A24 1.44003 -0.00005 0.00000 -0.02058 -0.02066 1.41937 A25 2.14156 0.00001 0.00000 -0.00605 -0.00639 2.13517 A26 0.85007 0.00000 0.00000 0.00759 0.00773 0.85780 A27 0.85723 -0.00003 0.00000 0.00525 0.00531 0.86254 A28 0.75885 0.00006 0.00000 0.00757 0.00753 0.76638 A29 2.07848 -0.00011 0.00000 -0.01647 -0.01640 2.06208 A30 2.07251 0.00015 0.00000 0.02066 0.02046 2.09297 A31 2.21972 -0.00004 0.00000 0.02699 0.02718 2.24691 A32 1.98716 0.00000 0.00000 -0.01025 -0.01021 1.97695 A33 1.51892 0.00004 0.00000 0.00823 0.00821 1.52713 A34 1.49589 -0.00004 0.00000 -0.00547 -0.00541 1.49047 A35 1.43993 -0.00008 0.00000 -0.03011 -0.03018 1.40975 A36 2.14187 -0.00003 0.00000 -0.01805 -0.01847 2.12340 A37 0.75912 0.00002 0.00000 0.00367 0.00371 0.76283 A38 0.76896 0.00006 0.00000 0.00706 0.00699 0.77595 A39 2.13818 0.00002 0.00000 -0.02500 -0.02516 2.11303 A40 1.17783 0.00003 0.00000 0.00814 0.00814 1.18597 A41 1.90935 -0.00003 0.00000 -0.01790 -0.01780 1.89155 A42 1.67786 0.00013 0.00000 0.01407 0.01400 1.69186 A43 1.51556 -0.00004 0.00000 -0.02193 -0.02177 1.49380 A44 1.86399 0.00013 0.00000 0.01847 0.01841 1.88240 A45 2.06473 -0.00005 0.00000 -0.01420 -0.01424 2.05049 A46 2.06402 -0.00006 0.00000 -0.01043 -0.01045 2.05357 A47 2.10014 0.00013 0.00000 0.01925 0.01924 2.11938 A48 0.85040 0.00010 0.00000 -0.00045 -0.00052 0.84988 A49 0.85705 0.00016 0.00000 0.01114 0.01101 0.86805 A50 2.28884 0.00006 0.00000 -0.00695 -0.00724 2.28160 A51 1.77835 0.00001 0.00000 -0.01210 -0.01216 1.76618 A52 0.75920 0.00003 0.00000 0.00515 0.00522 0.76443 A53 2.22194 0.00003 0.00000 -0.00913 -0.00915 2.21279 A54 1.51992 -0.00002 0.00000 0.00023 0.00019 1.52011 A55 1.43737 -0.00006 0.00000 -0.00674 -0.00672 1.43065 A56 1.57970 0.00005 0.00000 -0.00946 -0.00951 1.57019 A57 1.49807 -0.00014 0.00000 -0.02209 -0.02221 1.47586 A58 2.13923 0.00003 0.00000 0.00841 0.00812 2.14735 A59 2.08056 -0.00003 0.00000 -0.01374 -0.01398 2.06658 A60 2.07089 0.00008 0.00000 0.02538 0.02551 2.09640 A61 1.98584 -0.00002 0.00000 -0.00279 -0.00284 1.98300 A62 0.75868 0.00002 0.00000 0.00446 0.00444 0.76313 A63 2.22119 0.00006 0.00000 -0.00148 -0.00167 2.21952 A64 1.51989 -0.00004 0.00000 0.00133 0.00132 1.52121 A65 1.43845 -0.00003 0.00000 0.00778 0.00786 1.44630 A66 1.49827 -0.00010 0.00000 -0.02437 -0.02430 1.47397 A67 2.13955 0.00002 0.00000 0.02158 0.02133 2.16088 A68 2.07818 0.00001 0.00000 -0.00482 -0.00462 2.07356 A69 2.07276 -0.00003 0.00000 -0.00196 -0.00195 2.07082 A70 1.98645 0.00002 0.00000 0.00376 0.00353 1.98999 A71 1.28486 0.00000 0.00000 -0.01826 -0.01831 1.26655 D1 -0.31821 0.00005 0.00000 0.00379 0.00393 -0.31428 D2 -2.87421 0.00001 0.00000 0.04868 0.04878 -2.82542 D3 1.59018 0.00000 0.00000 0.03311 0.03290 1.62308 D4 1.60717 0.00001 0.00000 0.04526 0.04554 1.65271 D5 -3.10715 0.00009 0.00000 0.00909 0.00855 -3.09861 D6 0.62004 0.00005 0.00000 0.05398 0.05340 0.67344 D7 -1.19876 0.00004 0.00000 0.03842 0.03752 -1.16124 D8 -1.18178 0.00004 0.00000 0.05057 0.05016 -1.13162 D9 -2.34108 0.00005 0.00000 -0.02385 -0.02348 -2.36456 D10 1.38611 0.00002 0.00000 0.02104 0.02138 1.40748 D11 -0.43269 0.00001 0.00000 0.00547 0.00550 -0.42720 D12 -0.41571 0.00001 0.00000 0.01763 0.01814 -0.39757 D13 -1.98463 -0.00003 0.00000 -0.03431 -0.03383 -2.01846 D14 1.74256 -0.00007 0.00000 0.01058 0.01103 1.75359 D15 -0.07624 -0.00007 0.00000 -0.00498 -0.00485 -0.08109 D16 -0.05925 -0.00007 0.00000 0.00717 0.00778 -0.05147 D17 0.31725 -0.00005 0.00000 -0.01186 -0.01182 0.30543 D18 2.87261 0.00003 0.00000 -0.02625 -0.02644 2.84617 D19 -1.60846 0.00002 0.00000 -0.03135 -0.03136 -1.63981 D20 3.10596 -0.00009 0.00000 -0.01665 -0.01590 3.09005 D21 -0.62186 0.00000 0.00000 -0.03104 -0.03053 -0.65239 D22 1.18025 -0.00001 0.00000 -0.03614 -0.03545 1.14481 D23 2.33928 -0.00009 0.00000 0.01958 0.01947 2.35875 D24 -1.38854 -0.00001 0.00000 0.00519 0.00484 -1.38370 D25 0.41358 -0.00001 0.00000 0.00009 -0.00008 0.41350 D26 1.98197 -0.00003 0.00000 0.03348 0.03301 2.01498 D27 -1.74585 0.00005 0.00000 0.01909 0.01839 -1.72746 D28 0.05626 0.00004 0.00000 0.01399 0.01347 0.06973 D29 -2.42032 -0.00001 0.00000 0.00165 0.00156 -2.41876 D30 -3.13893 -0.00001 0.00000 -0.01428 -0.01431 3.12995 D31 -1.21738 -0.00007 0.00000 -0.01734 -0.01735 -1.23474 D32 1.94027 -0.00004 0.00000 0.00793 0.00807 1.94833 D33 1.22166 -0.00004 0.00000 -0.00799 -0.00780 1.21385 D34 -3.13999 -0.00009 0.00000 -0.01106 -0.01085 3.13235 D35 -3.14104 -0.00009 0.00000 -0.00448 -0.00453 3.13761 D36 2.42354 -0.00009 0.00000 -0.02040 -0.02040 2.40313 D37 -1.93811 -0.00015 0.00000 -0.02346 -0.02345 -1.96155 D38 -1.70278 0.00001 0.00000 0.01949 0.01949 -1.68329 D39 -2.42139 0.00001 0.00000 0.00357 0.00362 -2.41777 D40 -0.49985 -0.00005 0.00000 0.00051 0.00058 -0.49927 D41 1.43699 0.00002 0.00000 -0.01709 -0.01712 1.41987 D42 2.46486 -0.00007 0.00000 -0.01519 -0.01511 2.44975 D43 1.97896 0.00009 0.00000 0.00419 0.00421 1.98317 D44 -2.70302 0.00007 0.00000 -0.00113 -0.00123 -2.70424 D45 -1.67515 -0.00002 0.00000 0.00077 0.00078 -1.67437 D46 -2.16105 0.00014 0.00000 0.02015 0.02011 -2.14094 D47 2.72348 0.00004 0.00000 0.01742 0.01740 2.74088 D48 -2.53184 -0.00005 0.00000 0.01933 0.01941 -2.51243 D49 -3.01773 0.00011 0.00000 0.03871 0.03873 -2.97901 D50 -3.09180 -0.00004 0.00000 0.00898 0.00901 -3.08279 D51 1.12318 -0.00009 0.00000 -0.01691 -0.01639 1.10679 D52 0.63983 -0.00003 0.00000 0.00437 0.00440 0.64423 D53 1.18649 -0.00004 0.00000 -0.00019 -0.00019 1.18630 D54 1.64883 -0.00009 0.00000 -0.00331 -0.00359 1.64524 D55 -1.97887 -0.00007 0.00000 -0.02527 -0.02525 -2.00412 D56 2.15909 -0.00007 0.00000 -0.00991 -0.00979 2.14930 D57 -1.43787 0.00012 0.00000 0.00660 0.00645 -1.43142 D58 2.70009 0.00012 0.00000 0.02196 0.02192 2.72200 D59 -2.46530 0.00001 0.00000 0.00218 0.00219 -2.46311 D60 1.67265 0.00002 0.00000 0.01754 0.01765 1.69031 D61 -0.89946 -0.00004 0.00000 -0.01702 -0.01694 -0.91639 D62 2.03277 -0.00010 0.00000 -0.00390 -0.00390 2.02887 D63 0.43049 0.00009 0.00000 0.00717 0.00709 0.43758 D64 0.41127 0.00002 0.00000 0.00810 0.00810 0.41937 D65 0.85013 0.00012 0.00000 0.01643 0.01644 0.86657 D66 2.34257 -0.00002 0.00000 -0.01371 -0.01351 2.32906 D67 -1.38728 0.00002 0.00000 0.00159 0.00169 -1.38559 D68 0.07517 0.00007 0.00000 0.00424 0.00407 0.07923 D69 0.05595 0.00000 0.00000 0.00517 0.00508 0.06103 D70 0.49481 0.00010 0.00000 0.01349 0.01342 0.50822 D71 1.98725 -0.00004 0.00000 -0.01664 -0.01654 1.97071 D72 -1.74260 0.00000 0.00000 -0.00134 -0.00133 -1.74394 D73 -1.59285 0.00006 0.00000 0.02486 0.02475 -1.56810 D74 -1.61207 -0.00001 0.00000 0.02579 0.02576 -1.58631 D75 -1.17321 0.00009 0.00000 0.03412 0.03410 -1.13911 D76 0.31924 -0.00005 0.00000 0.00398 0.00414 0.32338 D77 2.87257 -0.00001 0.00000 0.01928 0.01935 2.89191 D78 1.19483 0.00012 0.00000 0.00572 0.00566 1.20048 D79 1.17561 0.00006 0.00000 0.00665 0.00667 1.18228 D80 1.61447 0.00015 0.00000 0.01498 0.01500 1.62947 D81 3.10691 0.00002 0.00000 -0.01516 -0.01495 3.09196 D82 -0.62294 0.00005 0.00000 0.00014 0.00025 -0.62269 D83 -0.41540 0.00002 0.00000 0.01559 0.01573 -0.39968 D84 -2.34357 0.00001 0.00000 0.01978 0.01985 -2.32372 D85 1.38587 0.00000 0.00000 0.02406 0.02418 1.41005 D86 1.60841 0.00006 0.00000 -0.00792 -0.00789 1.60052 D87 -0.31976 0.00006 0.00000 -0.00374 -0.00376 -0.32353 D88 -2.87351 0.00005 0.00000 0.00054 0.00056 -2.87294 D89 -1.17941 0.00000 0.00000 0.01196 0.01197 -1.16743 D90 -3.10758 -0.00001 0.00000 0.01614 0.01610 -3.09148 D91 0.62186 -0.00002 0.00000 0.02043 0.02043 0.64229 D92 0.85723 0.00003 0.00000 -0.00504 -0.00521 0.85202 D93 0.55286 0.00008 0.00000 0.01631 0.01661 0.56947 D94 -1.38708 -0.00002 0.00000 -0.00742 -0.00742 -1.39450 D95 2.31290 -0.00003 0.00000 -0.00069 -0.00076 2.31214 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.099123 0.001800 NO RMS Displacement 0.015294 0.001200 NO Predicted change in Energy=-9.670347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006035 -2.498468 -0.424276 2 1 0 -0.032103 -3.169658 0.415912 3 6 0 -1.183752 -1.854562 -0.816093 4 1 0 -2.119229 -2.260395 -0.470323 5 1 0 -1.244484 -1.426704 -1.800286 6 6 0 1.222441 -1.954991 -0.820891 7 1 0 2.125036 -2.431019 -0.473413 8 1 0 1.323524 -1.513113 -1.795400 9 6 0 0.119983 0.377459 -0.219060 10 1 0 0.154369 0.996308 -1.099388 11 6 0 1.298854 -0.221158 0.186783 12 1 0 2.227623 0.175883 -0.182122 13 1 0 1.374242 -0.650671 1.164089 14 6 0 -1.113629 -0.118250 0.170916 15 1 0 -2.003794 0.351731 -0.206911 16 1 0 -1.217628 -0.518336 1.161113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075682 0.000000 3 C 1.398268 2.138600 0.000000 4 H 2.127061 2.443004 1.076742 0.000000 5 H 2.139121 3.069086 1.074889 1.796948 0.000000 6 C 1.400651 2.139855 2.408293 3.373859 2.706292 7 H 2.132704 2.447394 3.376064 4.247694 3.758045 8 H 2.149100 3.077623 2.713312 3.763881 2.569466 9 C 2.885992 3.606711 2.652940 3.469219 2.759900 10 H 3.562999 4.436911 3.162007 4.021329 2.884273 11 C 2.694860 3.243086 3.136416 4.034051 3.445338 12 H 3.492853 4.081257 4.020212 4.991356 4.152381 13 H 2.800432 2.980415 3.451639 4.179337 4.030815 14 C 2.691924 3.246662 1.998470 2.451776 2.369560 15 H 3.487395 4.083584 2.431317 2.627910 2.505639 16 H 2.811110 2.998384 2.386628 2.551321 3.097699 6 7 8 9 10 6 C 0.000000 7 H 1.077971 0.000000 8 H 1.074775 1.797949 0.000000 9 C 2.649139 3.460127 2.740004 0.000000 10 H 3.150953 4.002742 2.854567 1.076631 0.000000 11 C 2.006844 2.449882 2.366180 1.383036 2.108626 12 H 2.441115 2.625131 2.504550 2.117580 2.410986 13 H 2.380009 2.532735 3.083010 2.131506 3.053515 14 C 3.132813 4.031502 3.428083 1.385499 2.112754 15 H 4.013294 4.986177 4.131826 2.123968 2.422739 16 H 3.456335 4.183710 4.023431 2.120502 3.047357 11 12 13 14 15 11 C 0.000000 12 H 1.075334 0.000000 13 H 1.070183 1.795476 0.000000 14 C 2.414729 3.372701 2.731184 0.000000 15 H 3.375008 4.235142 3.780949 1.075188 0.000000 16 H 2.714832 3.762442 2.595248 1.073021 1.801822 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 -1.431281 0.053674 -0.275236 2 1 0 -1.864038 0.074730 -1.259802 3 6 0 -1.004472 -1.168530 0.253162 4 1 0 -1.380265 -2.071352 -0.197466 5 1 0 -0.849928 -1.255675 1.313307 6 6 0 -0.912883 1.237997 0.263712 7 1 0 -1.211050 2.172943 -0.182376 8 1 0 -0.729600 1.310962 1.320227 9 6 0 1.401545 -0.050939 0.266154 10 1 0 1.774229 -0.059240 1.276189 11 6 0 1.022052 1.168709 -0.264161 12 1 0 1.382906 2.065718 0.206480 13 1 0 0.865300 1.270647 -1.317882 14 6 0 0.927048 -1.244130 -0.254187 15 1 0 1.212574 -2.165977 0.219842 16 1 0 0.787820 -1.323442 -1.315176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951565 4.0554865 2.4785686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9671534379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618589745 A.U. after 13 cycles Convg = 0.6868D-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 0.004987297 0.013408485 -0.008282154 2 1 0.000212347 0.001430219 -0.000051397 3 6 0.000021068 -0.006220996 0.002298391 4 1 -0.000816577 0.001075488 -0.000037037 5 1 0.001321182 -0.000492964 0.000363161 6 6 -0.002563862 -0.009390410 0.003957419 7 1 -0.000194842 0.000760334 -0.000558648 8 1 -0.002312903 -0.001463807 0.000113808 9 6 0.000263632 0.005275277 -0.003898618 10 1 0.000029719 0.000722989 0.000547088 11 6 0.003465355 -0.000835876 -0.000710808 12 1 0.000921853 -0.000059385 0.000053473 13 1 -0.001338621 -0.000339213 0.003169220 14 6 -0.002701868 -0.003839581 0.001569564 15 1 -0.000584478 0.000627053 0.000529746 16 1 -0.000709302 -0.000657614 0.000936791 ------------------------------------------------------------------- Cartesian Forces: Max 0.013408485 RMS 0.003352236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005850821 RMS 0.000903539 Search for a saddle point. Step number 16 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02713 -0.00282 0.00605 0.00709 0.00946 Eigenvalues --- 0.00977 0.01031 0.01170 0.01218 0.01260 Eigenvalues --- 0.01379 0.01510 0.01556 0.01864 0.01915 Eigenvalues --- 0.01973 0.02155 0.02298 0.02797 0.03413 Eigenvalues --- 0.03698 0.03904 0.04580 0.04927 0.05285 Eigenvalues --- 0.05709 0.05912 0.07644 0.16415 0.17552 Eigenvalues --- 0.20184 0.20832 0.23626 0.24775 0.26551 Eigenvalues --- 0.26949 0.30159 0.30901 0.31859 0.36346 Eigenvalues --- 0.39104 0.39151 Eigenvectors required to have negative eigenvalues: R11 R19 R12 R22 R16 1 0.31394 -0.29244 0.20787 -0.17019 0.16835 D81 R3 D5 R13 R26 1 0.15940 0.15315 0.14804 0.14258 -0.14166 RFO step: Lambda0=8.736054543D-05 Lambda=-3.15830853D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.02051701 RMS(Int)= 0.00097689 Iteration 2 RMS(Cart)= 0.00060782 RMS(Int)= 0.00048006 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00048006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 -0.00094 0.00000 0.00154 0.00154 2.03429 R2 2.64234 -0.00258 0.00000 -0.03907 -0.03854 2.60381 R3 2.64685 -0.00585 0.00000 -0.02719 -0.02713 2.61971 R4 5.45373 -0.00082 0.00000 -0.04117 -0.04174 5.41200 R5 5.09255 -0.00211 0.00000 -0.08055 -0.08170 5.01085 R6 5.29205 -0.00078 0.00000 0.01886 0.01850 5.31055 R7 5.31223 -0.00001 0.00000 0.07989 0.07814 5.39037 R8 2.03475 0.00060 0.00000 -0.00259 -0.00237 2.03238 R9 2.03125 -0.00019 0.00000 -0.00654 -0.00673 2.02452 R10 5.01333 0.00126 0.00000 -0.00336 -0.00358 5.00975 R11 3.77656 0.00004 0.00000 -0.03142 -0.03124 3.74532 R12 4.59452 0.00080 0.00000 -0.07742 -0.07737 4.51715 R13 4.51007 -0.00002 0.00000 0.01300 0.01387 4.52394 R14 4.63318 -0.00045 0.00000 -0.02506 -0.02488 4.60830 R15 5.21546 -0.00011 0.00000 -0.02221 -0.02231 5.19315 R16 4.47782 0.00008 0.00000 -0.06448 -0.06428 4.41354 R17 2.03707 -0.00055 0.00000 -0.00496 -0.00474 2.03233 R18 2.03103 -0.00034 0.00000 -0.00112 -0.00148 2.02955 R19 3.79239 0.00093 0.00000 -0.07761 -0.07742 3.71497 R20 4.61304 0.00131 0.00000 -0.10932 -0.10910 4.50394 R21 4.49756 0.00141 0.00000 0.01204 0.01257 4.51014 R22 4.62961 -0.00030 0.00000 -0.03048 -0.03039 4.59921 R23 4.47143 0.00063 0.00000 -0.07079 -0.07039 4.40104 R24 2.03454 -0.00003 0.00000 -0.00117 -0.00117 2.03337 R25 2.61356 0.00327 0.00000 0.04251 0.04297 2.65653 R26 2.61821 0.00368 0.00000 0.01555 0.01664 2.63485 R27 2.03209 -0.00013 0.00000 0.00363 0.00364 2.03572 R28 2.02235 0.00102 0.00000 0.01712 0.01780 2.04016 R29 2.03181 0.00019 0.00000 0.00256 0.00281 2.03462 R30 2.02772 0.00022 0.00000 0.00478 0.00561 2.03333 A1 2.07807 -0.00108 0.00000 -0.02648 -0.02634 2.05173 A2 2.07663 -0.00115 0.00000 -0.03295 -0.03275 2.04388 A3 2.17403 -0.00013 0.00000 0.03973 0.04013 2.21416 A4 1.94112 -0.00067 0.00000 0.01902 0.01880 1.95991 A5 1.55144 -0.00093 0.00000 0.01631 0.01709 1.56852 A6 1.55937 -0.00088 0.00000 0.03573 0.03596 1.59533 A7 2.07225 0.00247 0.00000 0.06545 0.06458 2.13683 A8 1.65312 0.00159 0.00000 0.02680 0.02671 1.67983 A9 1.84442 0.00104 0.00000 0.00202 0.00120 1.84562 A10 1.15401 0.00125 0.00000 0.01156 0.01206 1.16607 A11 1.83838 0.00184 0.00000 0.00546 0.00589 1.84426 A12 0.76789 0.00075 0.00000 0.00962 0.00964 0.77753 A13 0.76234 0.00094 0.00000 0.00470 0.00482 0.76717 A14 1.03044 0.00123 0.00000 0.00933 0.00959 1.04003 A15 0.96158 0.00068 0.00000 -0.00210 -0.00171 0.95987 A16 2.05806 0.00109 0.00000 0.01209 0.01182 2.06988 A17 2.07998 -0.00125 0.00000 -0.02125 -0.02048 2.05950 A18 1.80508 0.00028 0.00000 0.01227 0.01152 1.81660 A19 2.25461 0.00019 0.00000 0.02210 0.02057 2.27518 A20 1.97683 0.00022 0.00000 0.01080 0.01062 1.98745 A21 2.30743 0.00027 0.00000 0.00519 0.00522 2.31265 A22 1.53932 -0.00065 0.00000 0.00976 0.00982 1.54915 A23 1.50340 -0.00048 0.00000 -0.01446 -0.01413 1.48927 A24 1.41937 0.00037 0.00000 -0.03467 -0.03458 1.38479 A25 2.13517 0.00017 0.00000 -0.02450 -0.02492 2.11025 A26 0.85780 0.00057 0.00000 0.00994 0.01035 0.86814 A27 0.86254 0.00087 0.00000 0.00744 0.00772 0.87026 A28 0.76638 -0.00012 0.00000 0.00402 0.00382 0.77020 A29 2.06208 0.00165 0.00000 0.00241 0.00185 2.06393 A30 2.09297 -0.00191 0.00000 -0.02345 -0.02305 2.06992 A31 2.24691 0.00037 0.00000 0.01646 0.01577 2.26267 A32 1.97695 0.00015 0.00000 0.00528 0.00510 1.98205 A33 1.52713 -0.00083 0.00000 0.02131 0.02143 1.54856 A34 1.49047 0.00015 0.00000 0.02171 0.02188 1.51235 A35 1.40975 0.00058 0.00000 -0.00970 -0.00971 1.40004 A36 2.12340 0.00024 0.00000 0.00027 0.00000 2.12340 A37 0.76283 0.00006 0.00000 0.01401 0.01380 0.77663 A38 0.77595 -0.00072 0.00000 -0.00816 -0.00790 0.76805 A39 2.11303 -0.00019 0.00000 -0.04204 -0.04169 2.07134 A40 1.18597 -0.00035 0.00000 0.00142 0.00103 1.18700 A41 1.89155 0.00043 0.00000 -0.01275 -0.01274 1.87881 A42 1.69186 -0.00116 0.00000 -0.02359 -0.02424 1.66762 A43 1.49380 0.00049 0.00000 -0.01326 -0.01282 1.48098 A44 1.88240 -0.00112 0.00000 -0.01074 -0.01157 1.87083 A45 2.05049 0.00050 0.00000 0.00193 0.00123 2.05172 A46 2.05357 0.00065 0.00000 0.00606 0.00592 2.05949 A47 2.11938 -0.00134 0.00000 -0.02458 -0.02506 2.09432 A48 0.84988 -0.00059 0.00000 0.00563 0.00567 0.85555 A49 0.86805 -0.00158 0.00000 0.00279 0.00297 0.87103 A50 2.28160 -0.00082 0.00000 -0.02314 -0.02306 2.25854 A51 1.76618 -0.00048 0.00000 0.01559 0.01535 1.78154 A52 0.76443 -0.00016 0.00000 0.00876 0.00870 0.77312 A53 2.21279 -0.00051 0.00000 0.01516 0.01479 2.22758 A54 1.52011 -0.00014 0.00000 -0.01833 -0.01816 1.50195 A55 1.43065 0.00069 0.00000 0.03787 0.03797 1.46862 A56 1.57019 -0.00083 0.00000 0.00761 0.00724 1.57743 A57 1.47586 0.00089 0.00000 -0.02905 -0.02902 1.44684 A58 2.14735 0.00002 0.00000 0.05044 0.05061 2.19796 A59 2.06658 0.00023 0.00000 -0.00677 -0.00675 2.05983 A60 2.09640 -0.00059 0.00000 -0.01323 -0.01384 2.08256 A61 1.98300 0.00045 0.00000 0.00187 0.00188 1.98488 A62 0.76313 0.00018 0.00000 0.00857 0.00853 0.77165 A63 2.21952 -0.00040 0.00000 0.00779 0.00705 2.22657 A64 1.52121 0.00004 0.00000 -0.01654 -0.01650 1.50471 A65 1.44630 -0.00019 0.00000 0.00245 0.00297 1.44928 A66 1.47397 0.00065 0.00000 -0.04291 -0.04272 1.43125 A67 2.16088 -0.00015 0.00000 0.02570 0.02523 2.18612 A68 2.07356 -0.00008 0.00000 0.00008 0.00053 2.07409 A69 2.07082 0.00078 0.00000 0.01405 0.01388 2.08469 A70 1.98999 -0.00048 0.00000 -0.01374 -0.01411 1.97588 A71 1.26655 -0.00061 0.00000 -0.05199 -0.05162 1.21493 D1 -0.31428 -0.00013 0.00000 0.05199 0.05184 -0.26245 D2 -2.82542 -0.00031 0.00000 0.04531 0.04481 -2.78062 D3 1.62308 -0.00009 0.00000 0.06928 0.06880 1.69188 D4 1.65271 0.00021 0.00000 0.10102 0.10113 1.75383 D5 -3.09861 -0.00062 0.00000 0.04032 0.04142 -3.05718 D6 0.67344 -0.00080 0.00000 0.03364 0.03439 0.70783 D7 -1.16124 -0.00058 0.00000 0.05761 0.05839 -1.10286 D8 -1.13162 -0.00028 0.00000 0.08935 0.09071 -1.04091 D9 -2.36456 0.00002 0.00000 0.02122 0.02199 -2.34257 D10 1.40748 -0.00016 0.00000 0.01455 0.01496 1.42245 D11 -0.42720 0.00006 0.00000 0.03852 0.03896 -0.38824 D12 -0.39757 0.00037 0.00000 0.07025 0.07128 -0.32629 D13 -2.01846 0.00075 0.00000 0.04070 0.04024 -1.97821 D14 1.75359 0.00057 0.00000 0.03402 0.03321 1.78680 D15 -0.08109 0.00079 0.00000 0.05800 0.05721 -0.02388 D16 -0.05147 0.00109 0.00000 0.08973 0.08953 0.03807 D17 0.30543 0.00013 0.00000 -0.02126 -0.02104 0.28439 D18 2.84617 0.00000 0.00000 -0.04758 -0.04706 2.79912 D19 -1.63981 -0.00066 0.00000 -0.07177 -0.07176 -1.71158 D20 3.09005 0.00064 0.00000 -0.00828 -0.00946 3.08059 D21 -0.65239 0.00051 0.00000 -0.03460 -0.03548 -0.68787 D22 1.14481 -0.00016 0.00000 -0.05879 -0.06018 1.08463 D23 2.35875 0.00071 0.00000 0.03638 0.03613 2.39488 D24 -1.38370 0.00058 0.00000 0.01006 0.01011 -1.37358 D25 0.41350 -0.00009 0.00000 -0.01413 -0.01459 0.39891 D26 2.01498 -0.00022 0.00000 0.01309 0.01326 2.02824 D27 -1.72746 -0.00036 0.00000 -0.01323 -0.01276 -1.74022 D28 0.06973 -0.00102 0.00000 -0.03742 -0.03746 0.03227 D29 -2.41876 0.00015 0.00000 0.02291 0.02262 -2.39614 D30 3.12995 -0.00002 0.00000 -0.01965 -0.01924 3.11071 D31 -1.23474 0.00062 0.00000 -0.00282 -0.00273 -1.23746 D32 1.94833 0.00083 0.00000 0.06581 0.06496 2.01330 D33 1.21385 0.00066 0.00000 0.02326 0.02311 1.23696 D34 3.13235 0.00129 0.00000 0.04008 0.03962 -3.11122 D35 3.13761 0.00064 0.00000 0.05155 0.05081 -3.09476 D36 2.40313 0.00047 0.00000 0.00900 0.00895 2.41208 D37 -1.96155 0.00111 0.00000 0.02582 0.02546 -1.93609 D38 -1.68329 0.00023 0.00000 0.03453 0.03453 -1.64876 D39 -2.41777 0.00006 0.00000 -0.00802 -0.00732 -2.42509 D40 -0.49927 0.00070 0.00000 0.00880 0.00919 -0.49008 D41 1.41987 -0.00056 0.00000 -0.05420 -0.05418 1.36569 D42 2.44975 0.00031 0.00000 -0.04589 -0.04610 2.40365 D43 1.98317 -0.00034 0.00000 -0.02786 -0.02867 1.95450 D44 -2.70424 -0.00119 0.00000 -0.06335 -0.06265 -2.76690 D45 -1.67437 -0.00033 0.00000 -0.05504 -0.05457 -1.72894 D46 -2.14094 -0.00097 0.00000 -0.03701 -0.03715 -2.17809 D47 2.74088 -0.00054 0.00000 -0.01657 -0.01588 2.72499 D48 -2.51243 0.00033 0.00000 -0.00826 -0.00781 -2.52023 D49 -2.97901 -0.00031 0.00000 0.00977 0.00962 -2.96938 D50 -3.08279 -0.00007 0.00000 0.01316 0.01374 -3.06905 D51 1.10679 0.00114 0.00000 0.03580 0.03562 1.14241 D52 0.64423 0.00005 0.00000 0.00326 0.00350 0.64773 D53 1.18630 0.00051 0.00000 0.01697 0.01739 1.20369 D54 1.64524 0.00045 0.00000 0.01820 0.01806 1.66330 D55 -2.00412 0.00043 0.00000 -0.05415 -0.05418 -2.05829 D56 2.14930 0.00026 0.00000 -0.04077 -0.04045 2.10885 D57 -1.43142 -0.00081 0.00000 -0.00763 -0.00812 -1.43954 D58 2.72200 -0.00097 0.00000 0.00575 0.00560 2.72761 D59 -2.46311 0.00007 0.00000 -0.00482 -0.00476 -2.46787 D60 1.69031 -0.00010 0.00000 0.00855 0.00897 1.69927 D61 -0.91639 0.00060 0.00000 -0.01614 -0.01619 -0.93258 D62 2.02887 0.00025 0.00000 -0.01642 -0.01694 2.01194 D63 0.43758 -0.00057 0.00000 0.02336 0.02310 0.46068 D64 0.41937 0.00002 0.00000 0.02181 0.02159 0.44096 D65 0.86657 -0.00093 0.00000 0.02883 0.02850 0.89507 D66 2.32906 -0.00039 0.00000 0.00030 -0.00014 2.32892 D67 -1.38559 -0.00006 0.00000 -0.03357 -0.03359 -1.41917 D68 0.07923 -0.00040 0.00000 0.03178 0.03175 0.11099 D69 0.06103 0.00020 0.00000 0.03023 0.03024 0.09126 D70 0.50822 -0.00076 0.00000 0.03725 0.03715 0.54538 D71 1.97071 -0.00021 0.00000 0.00872 0.00851 1.97922 D72 -1.74394 0.00011 0.00000 -0.02515 -0.02494 -1.76887 D73 -1.56810 -0.00054 0.00000 0.05265 0.05274 -1.51536 D74 -1.58631 0.00005 0.00000 0.05110 0.05123 -1.53508 D75 -1.13911 -0.00091 0.00000 0.05812 0.05814 -1.08097 D76 0.32338 -0.00036 0.00000 0.02959 0.02950 0.35287 D77 2.89191 -0.00004 0.00000 -0.00428 -0.00395 2.88797 D78 1.20048 -0.00097 0.00000 0.00441 0.00465 1.20513 D79 1.18228 -0.00037 0.00000 0.00286 0.00314 1.18541 D80 1.62947 -0.00133 0.00000 0.00988 0.01005 1.63952 D81 3.09196 -0.00079 0.00000 -0.01865 -0.01860 3.07337 D82 -0.62269 -0.00046 0.00000 -0.05251 -0.05204 -0.67472 D83 -0.39968 0.00007 0.00000 0.03416 0.03389 -0.36579 D84 -2.32372 0.00044 0.00000 0.05255 0.05244 -2.27128 D85 1.41005 0.00021 0.00000 0.05639 0.05659 1.46664 D86 1.60052 -0.00041 0.00000 -0.01478 -0.01494 1.58558 D87 -0.32353 -0.00005 0.00000 0.00362 0.00362 -0.31991 D88 -2.87294 -0.00028 0.00000 0.00745 0.00777 -2.86518 D89 -1.16743 0.00004 0.00000 0.03440 0.03436 -1.13307 D90 -3.09148 0.00041 0.00000 0.05279 0.05292 -3.03856 D91 0.64229 0.00018 0.00000 0.05663 0.05706 0.69935 D92 0.85202 0.00000 0.00000 -0.00490 -0.00584 0.84618 D93 0.56947 -0.00038 0.00000 0.03321 0.03359 0.60306 D94 -1.39450 0.00037 0.00000 -0.01940 -0.02005 -1.41455 D95 2.31214 0.00004 0.00000 -0.01969 -0.02025 2.29189 Item Value Threshold Converged? Maximum Force 0.005851 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.131041 0.001800 NO RMS Displacement 0.020615 0.001200 NO Predicted change in Energy=-1.335186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001118 -2.464163 -0.459394 2 1 0 -0.016516 -3.177581 0.346568 3 6 0 -1.186219 -1.849677 -0.792823 4 1 0 -2.104653 -2.268981 -0.422231 5 1 0 -1.270757 -1.414392 -1.768081 6 6 0 1.234734 -1.937995 -0.810315 7 1 0 2.119958 -2.442746 -0.466477 8 1 0 1.345382 -1.489706 -1.779980 9 6 0 0.118046 0.387901 -0.226979 10 1 0 0.158683 0.978008 -1.125824 11 6 0 1.301810 -0.246219 0.188716 12 1 0 2.237637 0.132393 -0.187274 13 1 0 1.365031 -0.643521 1.190564 14 6 0 -1.119605 -0.117852 0.168644 15 1 0 -2.014339 0.322699 -0.237055 16 1 0 -1.244895 -0.484111 1.172593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076499 0.000000 3 C 1.377874 2.104697 0.000000 4 H 2.115124 2.403524 1.075489 0.000000 5 H 2.105315 3.025508 1.071330 1.799171 0.000000 6 C 1.386292 2.107267 2.422626 3.378116 2.732940 7 H 2.118960 2.401155 3.374765 4.228415 3.774736 8 H 2.121453 3.037416 2.740997 3.788601 2.617250 9 C 2.863906 3.613824 2.651046 3.469516 2.748095 10 H 3.509629 4.412205 3.148882 4.020034 2.859960 11 C 2.651626 3.218040 3.118459 4.008593 3.436828 12 H 3.437756 4.040064 4.002259 4.967624 4.147327 13 H 2.810223 3.007068 3.449278 4.157155 4.036732 14 C 2.675000 3.257362 1.981937 2.438609 2.335544 15 H 3.446462 4.072330 2.390372 2.599856 2.431962 16 H 2.852461 3.073437 2.393966 2.543307 3.084422 6 7 8 9 10 6 C 0.000000 7 H 1.075463 0.000000 8 H 1.073991 1.798205 0.000000 9 C 2.645197 3.475280 2.728291 0.000000 10 H 3.124181 3.997861 2.815277 1.076011 0.000000 11 C 1.965876 2.433798 2.328931 1.405777 2.129199 12 H 2.383380 2.592903 2.442137 2.135304 2.432691 13 H 2.386662 2.559865 3.088777 2.151333 3.074132 14 C 3.132761 4.037732 3.428597 1.394304 2.123812 15 H 3.999479 4.979230 4.117421 2.133405 2.437491 16 H 3.492028 4.224338 4.054435 2.139349 3.064399 11 12 13 14 15 11 C 0.000000 12 H 1.077259 0.000000 13 H 1.079604 1.806078 0.000000 14 C 2.424898 3.385317 2.737529 0.000000 15 H 3.391429 4.256523 3.793655 1.076674 0.000000 16 H 2.740495 3.789108 2.614852 1.075991 1.797246 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 -1.392796 -0.229665 -0.237507 2 1 0 -1.868821 -0.296215 -1.200743 3 6 0 -0.740848 -1.349876 0.230069 4 1 0 -0.933822 -2.294370 -0.246763 5 1 0 -0.561993 -1.424655 1.283714 6 6 0 -1.131605 1.040932 0.251541 7 1 0 -1.638044 1.874740 -0.201122 8 1 0 -0.963172 1.161575 1.305359 9 6 0 1.386514 0.231312 0.277174 10 1 0 1.717727 0.302201 1.298483 11 6 0 0.737191 1.349218 -0.274982 12 1 0 0.887606 2.305956 0.196733 13 1 0 0.604200 1.408455 -1.344724 14 6 0 1.156814 -1.038964 -0.249816 15 1 0 1.587088 -1.892413 0.245882 16 1 0 1.077609 -1.163022 -1.315693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5763149 4.1346696 2.4919135 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5905541433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617423337 A.U. after 16 cycles Convg = 0.3625D-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 0.001374892 -0.012529417 0.013557849 2 1 -0.000012491 0.001437153 0.002024628 3 6 -0.004756292 -0.000786310 -0.009295670 4 1 -0.000694899 -0.000290718 -0.000491324 5 1 -0.002215189 0.001945120 -0.002089999 6 6 0.003038389 0.004794099 -0.006350043 7 1 0.000836586 -0.000176393 -0.000180457 8 1 0.000908022 -0.000819110 -0.001286485 9 6 0.002694185 -0.007955706 0.005355555 10 1 -0.000011124 0.000851693 0.000737631 11 6 -0.005425104 0.003840540 -0.001620525 12 1 -0.000207900 0.001349809 0.002315818 13 1 -0.001418233 0.001386269 -0.003437673 14 6 0.003337908 0.006486314 0.001059025 15 1 0.000723474 0.002156045 0.001196222 16 1 0.001827776 -0.001689390 -0.001494553 ------------------------------------------------------------------- Cartesian Forces: Max 0.013557849 RMS 0.004052991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007085018 RMS 0.001228705 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02839 0.00155 0.00603 0.00714 0.00936 Eigenvalues --- 0.00989 0.01029 0.01164 0.01231 0.01285 Eigenvalues --- 0.01447 0.01493 0.01603 0.01862 0.01897 Eigenvalues --- 0.01970 0.02187 0.02302 0.02787 0.03427 Eigenvalues --- 0.03711 0.03881 0.04549 0.04954 0.05264 Eigenvalues --- 0.05782 0.06393 0.07713 0.16321 0.17332 Eigenvalues --- 0.20395 0.21225 0.24094 0.25358 0.26538 Eigenvalues --- 0.26936 0.30189 0.30905 0.31977 0.36191 Eigenvalues --- 0.39107 0.39167 Eigenvectors required to have negative eigenvalues: R19 R11 R22 R12 R20 1 -0.31395 0.29350 -0.17962 0.17499 -0.16954 D5 R3 R23 D81 D1 1 0.15989 0.15415 -0.15055 0.14974 0.14861 RFO step: Lambda0=7.779488628D-05 Lambda=-3.11901405D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.02048947 RMS(Int)= 0.00077562 Iteration 2 RMS(Cart)= 0.00051162 RMS(Int)= 0.00039758 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00039758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03429 0.00056 0.00000 -0.00102 -0.00102 2.03327 R2 2.60381 0.00709 0.00000 0.01683 0.01705 2.62086 R3 2.61971 0.00539 0.00000 0.00606 0.00620 2.62592 R4 5.41200 0.00080 0.00000 0.02401 0.02346 5.43546 R5 5.01085 0.00136 0.00000 0.03733 0.03683 5.04768 R6 5.31055 -0.00114 0.00000 -0.04055 -0.04111 5.26944 R7 5.39037 -0.00077 0.00000 -0.09516 -0.09648 5.29389 R8 2.03238 -0.00047 0.00000 0.00051 0.00076 2.03314 R9 2.02452 0.00105 0.00000 0.00426 0.00405 2.02857 R10 5.00975 0.00000 0.00000 0.03611 0.03576 5.04551 R11 3.74532 0.00105 0.00000 0.05664 0.05680 3.80212 R12 4.51715 0.00047 0.00000 0.09603 0.09617 4.61332 R13 4.52394 0.00031 0.00000 0.00093 0.00147 4.52541 R14 4.60830 0.00133 0.00000 0.02952 0.02958 4.63788 R15 5.19315 0.00172 0.00000 0.03719 0.03717 5.23032 R16 4.41354 0.00131 0.00000 0.07686 0.07723 4.49077 R17 2.03233 0.00025 0.00000 0.00082 0.00098 2.03331 R18 2.02955 0.00016 0.00000 0.00085 0.00051 2.03006 R19 3.71497 0.00016 0.00000 0.07119 0.07150 3.78647 R20 4.50394 -0.00021 0.00000 0.10010 0.10030 4.60424 R21 4.51014 -0.00084 0.00000 0.00915 0.00925 4.51939 R22 4.59921 0.00096 0.00000 0.02962 0.02982 4.62903 R23 4.40104 0.00105 0.00000 0.08468 0.08515 4.48619 R24 2.03337 -0.00015 0.00000 -0.00010 -0.00010 2.03326 R25 2.65653 -0.00630 0.00000 -0.02384 -0.02329 2.63324 R26 2.63485 -0.00441 0.00000 -0.00964 -0.00887 2.62598 R27 2.03572 -0.00002 0.00000 -0.00185 -0.00193 2.03379 R28 2.04016 -0.00163 0.00000 -0.00745 -0.00705 2.03310 R29 2.03462 -0.00012 0.00000 -0.00157 -0.00150 2.03312 R30 2.03333 -0.00044 0.00000 -0.00314 -0.00253 2.03080 A1 2.05173 0.00118 0.00000 0.00826 0.00884 2.06057 A2 2.04388 0.00103 0.00000 0.01390 0.01450 2.05838 A3 2.21416 -0.00080 0.00000 -0.05196 -0.05208 2.16209 A4 1.95991 0.00033 0.00000 -0.03274 -0.03312 1.92679 A5 1.56852 0.00057 0.00000 -0.03530 -0.03521 1.53331 A6 1.59533 0.00023 0.00000 -0.05406 -0.05428 1.54104 A7 2.13683 -0.00241 0.00000 -0.02402 -0.02552 2.11131 A8 1.67983 -0.00184 0.00000 -0.00105 -0.00129 1.67853 A9 1.84562 -0.00152 0.00000 0.01318 0.01304 1.85866 A10 1.16607 -0.00094 0.00000 0.00709 0.00745 1.17351 A11 1.84426 -0.00160 0.00000 0.01286 0.01333 1.85760 A12 0.77753 -0.00161 0.00000 -0.00647 -0.00637 0.77116 A13 0.76717 -0.00113 0.00000 0.00151 0.00154 0.76871 A14 1.04003 -0.00168 0.00000 -0.00285 -0.00259 1.03744 A15 0.95987 -0.00165 0.00000 -0.00457 -0.00417 0.95570 A16 2.06988 -0.00024 0.00000 0.00671 0.00618 2.07606 A17 2.05950 0.00173 0.00000 0.01209 0.01250 2.07200 A18 1.81660 -0.00190 0.00000 -0.02735 -0.02754 1.78905 A19 2.27518 -0.00194 0.00000 -0.03741 -0.03817 2.23701 A20 1.98745 -0.00048 0.00000 -0.00202 -0.00223 1.98522 A21 2.31265 -0.00075 0.00000 -0.01812 -0.01815 2.29450 A22 1.54915 0.00061 0.00000 -0.01998 -0.02017 1.52898 A23 1.48927 0.00065 0.00000 0.00267 0.00316 1.49243 A24 1.38479 -0.00040 0.00000 0.03356 0.03375 1.41854 A25 2.11025 -0.00021 0.00000 0.02000 0.01952 2.12977 A26 0.86814 -0.00107 0.00000 -0.01400 -0.01348 0.85466 A27 0.87026 -0.00134 0.00000 -0.00875 -0.00852 0.86174 A28 0.77020 0.00012 0.00000 -0.00696 -0.00721 0.76298 A29 2.06393 -0.00036 0.00000 0.01220 0.01176 2.07569 A30 2.06992 0.00077 0.00000 0.00072 0.00104 2.07095 A31 2.26267 -0.00126 0.00000 -0.02715 -0.02749 2.23518 A32 1.98205 -0.00009 0.00000 0.00188 0.00181 1.98386 A33 1.54856 0.00034 0.00000 -0.02181 -0.02175 1.52681 A34 1.51235 0.00063 0.00000 -0.01199 -0.01177 1.50058 A35 1.40004 0.00049 0.00000 0.02758 0.02748 1.42752 A36 2.12340 0.00020 0.00000 0.01379 0.01362 2.13702 A37 0.77663 -0.00019 0.00000 -0.01127 -0.01130 0.76533 A38 0.76805 0.00169 0.00000 0.00211 0.00225 0.77030 A39 2.07134 0.00085 0.00000 0.04573 0.04572 2.11706 A40 1.18700 0.00080 0.00000 -0.00392 -0.00418 1.18282 A41 1.87881 -0.00039 0.00000 0.02032 0.02026 1.89907 A42 1.66762 0.00191 0.00000 0.00919 0.00882 1.67644 A43 1.48098 -0.00050 0.00000 0.02203 0.02240 1.50338 A44 1.87083 0.00189 0.00000 -0.00191 -0.00237 1.86846 A45 2.05172 -0.00057 0.00000 0.00814 0.00753 2.05925 A46 2.05949 -0.00072 0.00000 0.00195 0.00174 2.06123 A47 2.09432 0.00181 0.00000 0.00789 0.00759 2.10192 A48 0.85555 0.00083 0.00000 -0.00182 -0.00184 0.85371 A49 0.87103 0.00115 0.00000 -0.00905 -0.00890 0.86213 A50 2.25854 0.00107 0.00000 0.02272 0.02257 2.28111 A51 1.78154 0.00154 0.00000 -0.00225 -0.00246 1.77908 A52 0.77312 -0.00012 0.00000 -0.00884 -0.00892 0.76420 A53 2.22758 0.00145 0.00000 -0.00280 -0.00312 2.22446 A54 1.50195 -0.00017 0.00000 0.01279 0.01283 1.51478 A55 1.46862 0.00009 0.00000 -0.01998 -0.01988 1.44874 A56 1.57743 0.00151 0.00000 0.00120 0.00103 1.57847 A57 1.44684 -0.00006 0.00000 0.03568 0.03554 1.48238 A58 2.19796 -0.00010 0.00000 -0.03816 -0.03842 2.15955 A59 2.05983 -0.00006 0.00000 0.01226 0.01222 2.07204 A60 2.08256 -0.00091 0.00000 -0.00810 -0.00834 2.07423 A61 1.98488 0.00018 0.00000 0.00181 0.00192 1.98681 A62 0.77165 -0.00025 0.00000 -0.00860 -0.00864 0.76301 A63 2.22657 0.00079 0.00000 -0.00350 -0.00426 2.22231 A64 1.50471 0.00012 0.00000 0.01259 0.01244 1.51715 A65 1.44928 0.00015 0.00000 -0.01019 -0.00954 1.43974 A66 1.43125 -0.00064 0.00000 0.04377 0.04404 1.47528 A67 2.18612 -0.00010 0.00000 -0.03196 -0.03241 2.15370 A68 2.07409 -0.00034 0.00000 -0.00072 -0.00006 2.07403 A69 2.08469 -0.00114 0.00000 -0.00629 -0.00650 2.07820 A70 1.97588 0.00112 0.00000 0.00985 0.00937 1.98525 A71 1.21493 0.00147 0.00000 0.04813 0.04832 1.26325 D1 -0.26245 0.00025 0.00000 -0.03579 -0.03584 -0.29829 D2 -2.78062 -0.00127 0.00000 -0.06312 -0.06355 -2.84417 D3 1.69188 -0.00066 0.00000 -0.06810 -0.06844 1.62345 D4 1.75383 -0.00099 0.00000 -0.09859 -0.09792 1.65592 D5 -3.05718 0.00066 0.00000 -0.03269 -0.03189 -3.08908 D6 0.70783 -0.00086 0.00000 -0.06002 -0.05960 0.64822 D7 -1.10286 -0.00025 0.00000 -0.06500 -0.06449 -1.16734 D8 -1.04091 -0.00057 0.00000 -0.09549 -0.09397 -1.13487 D9 -2.34257 0.00058 0.00000 0.00083 0.00121 -2.34136 D10 1.42245 -0.00094 0.00000 -0.02651 -0.02650 1.39594 D11 -0.38824 -0.00033 0.00000 -0.03149 -0.03139 -0.41962 D12 -0.32629 -0.00065 0.00000 -0.06197 -0.06087 -0.38715 D13 -1.97821 0.00002 0.00000 -0.00446 -0.00467 -1.98288 D14 1.78680 -0.00151 0.00000 -0.03179 -0.03238 1.75442 D15 -0.02388 -0.00090 0.00000 -0.03677 -0.03726 -0.06114 D16 0.03807 -0.00122 0.00000 -0.06726 -0.06674 -0.02867 D17 0.28439 -0.00012 0.00000 0.02223 0.02223 0.30662 D18 2.79912 0.00039 0.00000 0.04763 0.04798 2.84709 D19 -1.71158 0.00095 0.00000 0.06965 0.06945 -1.64213 D20 3.08059 -0.00050 0.00000 0.01813 0.01724 3.09783 D21 -0.68787 0.00001 0.00000 0.04353 0.04299 -0.64488 D22 1.08463 0.00057 0.00000 0.06555 0.06446 1.14908 D23 2.39488 -0.00155 0.00000 -0.03727 -0.03750 2.35737 D24 -1.37358 -0.00103 0.00000 -0.01187 -0.01175 -1.38533 D25 0.39891 -0.00048 0.00000 0.01015 0.00971 0.40863 D26 2.02824 -0.00038 0.00000 -0.02926 -0.02923 1.99900 D27 -1.74022 0.00014 0.00000 -0.00387 -0.00348 -1.74371 D28 0.03227 0.00070 0.00000 0.01816 0.01799 0.05026 D29 -2.39614 0.00009 0.00000 -0.01612 -0.01634 -2.41248 D30 3.11071 -0.00012 0.00000 0.02166 0.02202 3.13274 D31 -1.23746 -0.00081 0.00000 0.01201 0.01220 -1.22526 D32 2.01330 -0.00078 0.00000 -0.04952 -0.04994 1.96336 D33 1.23696 -0.00099 0.00000 -0.01173 -0.01157 1.22539 D34 -3.11122 -0.00167 0.00000 -0.02138 -0.02139 -3.13261 D35 -3.09476 0.00036 0.00000 -0.03145 -0.03196 -3.12673 D36 2.41208 0.00015 0.00000 0.00634 0.00640 2.41849 D37 -1.93609 -0.00054 0.00000 -0.00332 -0.00342 -1.93951 D38 -1.64876 0.00004 0.00000 -0.03460 -0.03460 -1.68336 D39 -2.42509 -0.00017 0.00000 0.00319 0.00377 -2.42133 D40 -0.49008 -0.00085 0.00000 -0.00647 -0.00606 -0.49614 D41 1.36569 0.00138 0.00000 0.04942 0.04948 1.41518 D42 2.40365 0.00023 0.00000 0.04249 0.04231 2.44596 D43 1.95450 0.00019 0.00000 0.02024 0.01946 1.97397 D44 -2.76690 0.00183 0.00000 0.04527 0.04612 -2.72078 D45 -1.72894 0.00068 0.00000 0.03834 0.03895 -1.68999 D46 -2.17809 0.00064 0.00000 0.01609 0.01610 -2.16199 D47 2.72499 0.00053 0.00000 0.00113 0.00169 2.72668 D48 -2.52023 -0.00061 0.00000 -0.00580 -0.00549 -2.52572 D49 -2.96938 -0.00066 0.00000 -0.02805 -0.02833 -2.99772 D50 -3.06905 -0.00042 0.00000 -0.01864 -0.01810 -3.08715 D51 1.14241 -0.00129 0.00000 -0.01762 -0.01769 1.12472 D52 0.64773 -0.00006 0.00000 -0.00716 -0.00691 0.64082 D53 1.20369 -0.00108 0.00000 -0.01496 -0.01464 1.18905 D54 1.66330 -0.00089 0.00000 -0.01324 -0.01318 1.65012 D55 -2.05829 0.00019 0.00000 0.05478 0.05463 -2.00367 D56 2.10885 0.00010 0.00000 0.03569 0.03581 2.14466 D57 -1.43954 0.00113 0.00000 0.00457 0.00394 -1.43560 D58 2.72761 0.00105 0.00000 -0.01452 -0.01488 2.71272 D59 -2.46787 -0.00019 0.00000 0.00342 0.00346 -2.46441 D60 1.69927 -0.00027 0.00000 -0.01566 -0.01536 1.68391 D61 -0.93258 -0.00049 0.00000 0.01901 0.01918 -0.91340 D62 2.01194 0.00029 0.00000 0.01555 0.01542 2.02736 D63 0.46068 0.00027 0.00000 -0.02084 -0.02103 0.43966 D64 0.44096 0.00009 0.00000 -0.01948 -0.01960 0.42136 D65 0.89507 0.00022 0.00000 -0.03077 -0.03091 0.86416 D66 2.32892 0.00096 0.00000 0.00955 0.00941 2.33832 D67 -1.41917 -0.00034 0.00000 0.02070 0.02036 -1.39882 D68 0.11099 -0.00001 0.00000 -0.02532 -0.02531 0.08568 D69 0.09126 -0.00019 0.00000 -0.02396 -0.02388 0.06738 D70 0.54538 -0.00007 0.00000 -0.03525 -0.03519 0.51019 D71 1.97922 0.00068 0.00000 0.00507 0.00513 1.98435 D72 -1.76887 -0.00063 0.00000 0.01622 0.01608 -1.75279 D73 -1.51536 -0.00024 0.00000 -0.05299 -0.05308 -1.56844 D74 -1.53508 -0.00043 0.00000 -0.05163 -0.05166 -1.58674 D75 -1.08097 -0.00030 0.00000 -0.06293 -0.06296 -1.14394 D76 0.35287 0.00044 0.00000 -0.02261 -0.02265 0.33022 D77 2.88797 -0.00086 0.00000 -0.01145 -0.01170 2.87627 D78 1.20513 0.00089 0.00000 -0.00630 -0.00629 1.19885 D79 1.18541 0.00071 0.00000 -0.00493 -0.00486 1.18055 D80 1.63952 0.00083 0.00000 -0.01623 -0.01617 1.62336 D81 3.07337 0.00158 0.00000 0.02409 0.02415 3.09751 D82 -0.67472 0.00027 0.00000 0.03524 0.03510 -0.63962 D83 -0.36579 -0.00111 0.00000 -0.03320 -0.03340 -0.39918 D84 -2.27128 -0.00162 0.00000 -0.04865 -0.04864 -2.31991 D85 1.46664 -0.00134 0.00000 -0.05709 -0.05686 1.40978 D86 1.58558 0.00036 0.00000 0.01754 0.01726 1.60284 D87 -0.31991 -0.00015 0.00000 0.00208 0.00202 -0.31789 D88 -2.86518 0.00013 0.00000 -0.00635 -0.00620 -2.87138 D89 -1.13307 -0.00082 0.00000 -0.03083 -0.03097 -1.16404 D90 -3.03856 -0.00133 0.00000 -0.04629 -0.04621 -3.08477 D91 0.69935 -0.00105 0.00000 -0.05472 -0.05443 0.64493 D92 0.84618 0.00115 0.00000 0.00876 0.00820 0.85437 D93 0.60306 0.00119 0.00000 -0.03286 -0.03206 0.57099 D94 -1.41455 0.00047 0.00000 0.02129 0.02104 -1.39350 D95 2.29189 0.00115 0.00000 0.01634 0.01593 2.30782 Item Value Threshold Converged? Maximum Force 0.007085 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.120980 0.001800 NO RMS Displacement 0.020563 0.001200 NO Predicted change in Energy=-1.839427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001394 -2.477568 -0.436117 2 1 0 -0.026866 -3.140995 0.410588 3 6 0 -1.184577 -1.864485 -0.820424 4 1 0 -2.117759 -2.263532 -0.463388 5 1 0 -1.246431 -1.431608 -1.800802 6 6 0 1.229647 -1.960963 -0.821573 7 1 0 2.127552 -2.439250 -0.471230 8 1 0 1.324068 -1.531576 -1.801750 9 6 0 0.118401 0.388445 -0.224360 10 1 0 0.150322 1.012783 -1.100067 11 6 0 1.299861 -0.228336 0.182388 12 1 0 2.236764 0.161602 -0.176008 13 1 0 1.353048 -0.646220 1.172361 14 6 0 -1.112986 -0.117152 0.174477 15 1 0 -2.009537 0.347063 -0.197308 16 1 0 -1.214697 -0.524151 1.163864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075961 0.000000 3 C 1.386898 2.117820 0.000000 4 H 2.127336 2.430146 1.075891 0.000000 5 H 2.122855 3.049522 1.073475 1.799996 0.000000 6 C 1.389575 2.118849 2.416151 3.380084 2.714786 7 H 2.129580 2.431371 3.379717 4.248953 3.763889 8 H 2.125254 3.051179 2.714245 3.764724 2.572442 9 C 2.876321 3.589039 2.669969 3.477144 2.767765 10 H 3.556178 4.423499 3.184152 4.035318 2.901206 11 C 2.671115 3.208716 3.139274 4.029786 3.444489 12 H 3.470191 4.046636 4.028135 4.992568 4.160639 13 H 2.788467 2.950993 3.448898 4.163877 4.026638 14 C 2.679557 3.221650 2.011995 2.454259 2.376411 15 H 3.473933 4.057963 2.441265 2.626351 2.513402 16 H 2.801407 2.970898 2.394744 2.547336 3.100601 6 7 8 9 10 6 C 0.000000 7 H 1.075980 0.000000 8 H 1.074260 1.799929 0.000000 9 C 2.666693 3.477570 2.761933 0.000000 10 H 3.175794 4.027581 2.888564 1.075956 0.000000 11 C 2.003713 2.449577 2.373989 1.393453 2.122854 12 H 2.436457 2.619831 2.518512 2.131023 2.435495 13 H 2.391558 2.552685 3.103229 2.132068 3.059864 14 C 3.143197 4.038584 3.441700 1.389609 2.120652 15 H 4.026040 4.995405 4.149269 2.128512 2.433751 16 H 3.461388 4.184705 4.031761 2.130057 3.057912 11 12 13 14 15 11 C 0.000000 12 H 1.076238 0.000000 13 H 1.075872 1.803228 0.000000 14 C 2.415420 3.379552 2.712381 0.000000 15 H 3.380439 4.250402 3.764250 1.075882 0.000000 16 H 2.715474 3.765381 2.570658 1.074653 1.800993 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 -1.413973 -0.032970 -0.266710 2 1 0 -1.834053 -0.039248 -1.257259 3 6 0 -0.941743 -1.230557 0.249303 4 1 0 -1.249146 -2.153177 -0.210934 5 1 0 -0.780488 -1.308227 1.307751 6 6 0 -0.995624 1.184986 0.255292 7 1 0 -1.351265 2.094524 -0.196364 8 1 0 -0.835125 1.263625 1.314580 9 6 0 1.409704 0.033825 0.276984 10 1 0 1.784598 0.047071 1.285429 11 6 0 0.939727 1.229933 -0.261678 12 1 0 1.238043 2.156437 0.197545 13 1 0 0.795303 1.298727 -1.325591 14 6 0 1.005464 -1.184583 -0.255072 15 1 0 1.341954 -2.092665 0.213634 16 1 0 0.868857 -1.270866 -1.317509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5862458 4.0588174 2.4760005 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9498466729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619193494 A.U. after 14 cycles Convg = 0.7256D-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 -0.000259529 -0.002540835 0.003487636 2 1 -0.000036677 0.000553134 0.000631225 3 6 -0.000409060 -0.001052142 -0.002566498 4 1 -0.000076268 -0.000127085 0.000022233 5 1 -0.000358702 0.000531065 -0.000540276 6 6 0.000501114 0.001682723 -0.001764283 7 1 -0.000030719 -0.000208366 0.000050932 8 1 0.000304716 -0.000119508 -0.000304029 9 6 0.000600185 -0.001864421 0.000815842 10 1 -0.000004685 0.000327786 0.000274225 11 6 -0.001325744 0.000298306 -0.000111050 12 1 0.000031218 0.000245434 0.000584710 13 1 -0.000156261 0.000330261 -0.001045875 14 6 0.000954777 0.002100029 0.000607998 15 1 -0.000161240 0.000372927 0.000327153 16 1 0.000426876 -0.000529310 -0.000469944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487636 RMS 0.001012848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001281327 RMS 0.000258993 Search for a saddle point. Step number 18 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 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03080 0.00310 0.00604 0.00711 0.00906 Eigenvalues --- 0.00995 0.01033 0.01164 0.01232 0.01273 Eigenvalues --- 0.01432 0.01485 0.01590 0.01867 0.01892 Eigenvalues --- 0.01950 0.02190 0.02218 0.02756 0.03462 Eigenvalues --- 0.03758 0.03917 0.04623 0.05049 0.05332 Eigenvalues --- 0.05847 0.06683 0.07836 0.16489 0.17586 Eigenvalues --- 0.20662 0.21503 0.24280 0.25871 0.26664 Eigenvalues --- 0.26985 0.30164 0.31033 0.31963 0.36373 Eigenvalues --- 0.39109 0.39176 Eigenvectors required to have negative eigenvalues: R11 R19 R12 R22 R20 1 0.30139 -0.29993 0.18379 -0.16948 -0.16835 D5 D1 R3 D81 R13 1 0.15900 0.15283 0.15169 0.14974 0.14788 RFO step: Lambda0=2.129072062D-05 Lambda=-3.19812659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01170302 RMS(Int)= 0.00019752 Iteration 2 RMS(Cart)= 0.00014847 RMS(Int)= 0.00010313 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 0.00016 0.00000 -0.00057 -0.00057 2.03270 R2 2.62086 0.00103 0.00000 -0.00322 -0.00312 2.61774 R3 2.62592 0.00120 0.00000 -0.00021 -0.00026 2.62566 R4 5.43546 0.00011 0.00000 0.01102 0.01089 5.44635 R5 5.04768 0.00022 0.00000 0.01663 0.01644 5.06412 R6 5.26944 -0.00028 0.00000 -0.02142 -0.02143 5.24801 R7 5.29389 -0.00039 0.00000 -0.05693 -0.05717 5.23672 R8 2.03314 -0.00013 0.00000 -0.00016 -0.00008 2.03306 R9 2.02857 0.00029 0.00000 0.00089 0.00091 2.02949 R10 5.04551 0.00005 0.00000 0.01958 0.01943 5.06494 R11 3.80212 0.00039 0.00000 0.02432 0.02434 3.82646 R12 4.61332 0.00027 0.00000 0.03422 0.03424 4.64756 R13 4.52541 0.00014 0.00000 0.00013 0.00018 4.52559 R14 4.63788 0.00037 0.00000 0.01899 0.01896 4.65683 R15 5.23032 0.00036 0.00000 0.02163 0.02165 5.25197 R16 4.49077 0.00037 0.00000 0.04439 0.04447 4.53523 R17 2.03331 0.00002 0.00000 -0.00054 -0.00053 2.03277 R18 2.03006 0.00004 0.00000 -0.00032 -0.00041 2.02965 R19 3.78647 -0.00007 0.00000 0.03331 0.03338 3.81984 R20 4.60424 -0.00010 0.00000 0.04654 0.04656 4.65080 R21 4.51939 -0.00027 0.00000 -0.00971 -0.00962 4.50977 R22 4.62903 0.00017 0.00000 0.02326 0.02326 4.65229 R23 4.48619 0.00021 0.00000 0.03435 0.03448 4.52067 R24 2.03326 -0.00003 0.00000 -0.00028 -0.00028 2.03298 R25 2.63324 -0.00128 0.00000 -0.00231 -0.00221 2.63103 R26 2.62598 -0.00095 0.00000 0.00139 0.00156 2.62754 R27 2.03379 0.00007 0.00000 -0.00017 -0.00017 2.03363 R28 2.03310 -0.00053 0.00000 -0.00539 -0.00525 2.02786 R29 2.03312 0.00008 0.00000 0.00089 0.00097 2.03409 R30 2.03080 -0.00012 0.00000 0.00070 0.00082 2.03161 A1 2.06057 0.00024 0.00000 0.00308 0.00321 2.06378 A2 2.05838 0.00027 0.00000 0.00321 0.00329 2.06167 A3 2.16209 -0.00020 0.00000 -0.03255 -0.03261 2.12948 A4 1.92679 0.00001 0.00000 -0.02432 -0.02442 1.90237 A5 1.53331 0.00009 0.00000 -0.02517 -0.02500 1.50831 A6 1.54104 -0.00001 0.00000 -0.03499 -0.03508 1.50597 A7 2.11131 -0.00055 0.00000 -0.00978 -0.01012 2.10119 A8 1.67853 -0.00032 0.00000 0.00243 0.00235 1.68089 A9 1.85866 -0.00025 0.00000 0.01351 0.01339 1.87205 A10 1.17351 -0.00024 0.00000 0.00480 0.00491 1.17842 A11 1.85760 -0.00036 0.00000 0.00749 0.00759 1.86519 A12 0.77116 -0.00033 0.00000 0.00146 0.00145 0.77261 A13 0.76871 -0.00023 0.00000 0.00240 0.00238 0.77109 A14 1.03744 -0.00035 0.00000 0.00002 0.00004 1.03749 A15 0.95570 -0.00032 0.00000 0.00349 0.00353 0.95923 A16 2.07606 -0.00012 0.00000 -0.00006 -0.00009 2.07598 A17 2.07200 0.00043 0.00000 -0.00141 -0.00133 2.07067 A18 1.78905 -0.00038 0.00000 -0.01309 -0.01317 1.77589 A19 2.23701 -0.00037 0.00000 -0.01591 -0.01630 2.22071 A20 1.98522 -0.00007 0.00000 0.00313 0.00311 1.98832 A21 2.29450 -0.00019 0.00000 -0.00308 -0.00315 2.29134 A22 1.52898 0.00006 0.00000 -0.01071 -0.01071 1.51827 A23 1.49243 0.00012 0.00000 0.00691 0.00697 1.49939 A24 1.41854 -0.00011 0.00000 0.02746 0.02757 1.44611 A25 2.12977 -0.00012 0.00000 0.01641 0.01620 2.14597 A26 0.85466 -0.00019 0.00000 -0.00136 -0.00126 0.85340 A27 0.86174 -0.00030 0.00000 -0.00313 -0.00307 0.85867 A28 0.76298 -0.00001 0.00000 -0.00372 -0.00375 0.75924 A29 2.07569 -0.00036 0.00000 -0.00786 -0.00798 2.06772 A30 2.07095 0.00034 0.00000 0.00768 0.00776 2.07871 A31 2.23518 -0.00024 0.00000 -0.01177 -0.01185 2.22333 A32 1.98386 0.00004 0.00000 0.00493 0.00496 1.98881 A33 1.52681 0.00018 0.00000 0.00104 0.00098 1.52779 A34 1.50058 0.00010 0.00000 -0.00926 -0.00928 1.49130 A35 1.42752 0.00009 0.00000 0.00603 0.00604 1.43356 A36 2.13702 0.00004 0.00000 0.00330 0.00322 2.14024 A37 0.76533 -0.00007 0.00000 -0.00608 -0.00612 0.75921 A38 0.77030 0.00030 0.00000 -0.00316 -0.00310 0.76720 A39 2.11706 0.00022 0.00000 0.02776 0.02770 2.14476 A40 1.18282 0.00013 0.00000 -0.00620 -0.00623 1.17660 A41 1.89907 -0.00004 0.00000 0.01598 0.01598 1.91505 A42 1.67644 0.00030 0.00000 0.00102 0.00093 1.67736 A43 1.50338 -0.00007 0.00000 0.01778 0.01796 1.52134 A44 1.86846 0.00033 0.00000 -0.00683 -0.00695 1.86151 A45 2.05925 -0.00006 0.00000 0.00576 0.00554 2.06479 A46 2.06123 -0.00014 0.00000 0.00483 0.00479 2.06602 A47 2.10192 0.00030 0.00000 -0.00177 -0.00184 2.10008 A48 0.85371 0.00012 0.00000 -0.00586 -0.00585 0.84785 A49 0.86213 0.00031 0.00000 -0.00247 -0.00247 0.85966 A50 2.28111 0.00024 0.00000 0.00916 0.00912 2.29023 A51 1.77908 0.00027 0.00000 -0.00252 -0.00251 1.77657 A52 0.76420 -0.00001 0.00000 -0.00386 -0.00386 0.76034 A53 2.22446 0.00024 0.00000 -0.00488 -0.00489 2.21958 A54 1.51478 0.00005 0.00000 0.01214 0.01212 1.52690 A55 1.44874 -0.00002 0.00000 -0.02380 -0.02377 1.42497 A56 1.57847 0.00031 0.00000 0.00204 0.00205 1.58051 A57 1.48238 -0.00006 0.00000 0.01194 0.01191 1.49429 A58 2.15955 0.00002 0.00000 -0.02621 -0.02616 2.13338 A59 2.07204 -0.00004 0.00000 0.00375 0.00374 2.07579 A60 2.07423 -0.00009 0.00000 0.00942 0.00928 2.08350 A61 1.98681 -0.00004 0.00000 -0.00550 -0.00547 1.98133 A62 0.76301 -0.00005 0.00000 -0.00438 -0.00436 0.75865 A63 2.22231 0.00011 0.00000 -0.00261 -0.00279 2.21952 A64 1.51715 -0.00003 0.00000 -0.00354 -0.00353 1.51362 A65 1.43974 0.00000 0.00000 -0.00218 -0.00210 1.43764 A66 1.47528 -0.00013 0.00000 0.02315 0.02319 1.49847 A67 2.15370 -0.00005 0.00000 -0.01572 -0.01598 2.13773 A68 2.07403 0.00006 0.00000 0.01117 0.01132 2.08536 A69 2.07820 -0.00022 0.00000 -0.00437 -0.00438 2.07381 A70 1.98525 0.00014 0.00000 -0.00319 -0.00336 1.98189 A71 1.26325 0.00034 0.00000 0.02283 0.02284 1.28609 D1 -0.29829 0.00007 0.00000 -0.03138 -0.03141 -0.32970 D2 -2.84417 -0.00034 0.00000 -0.03540 -0.03548 -2.87965 D3 1.62345 -0.00016 0.00000 -0.04231 -0.04242 1.58103 D4 1.65592 -0.00031 0.00000 -0.06275 -0.06258 1.59334 D5 -3.08908 0.00016 0.00000 -0.02096 -0.02081 -3.10988 D6 0.64822 -0.00025 0.00000 -0.02498 -0.02488 0.62335 D7 -1.16734 -0.00007 0.00000 -0.03190 -0.03182 -1.19916 D8 -1.13487 -0.00022 0.00000 -0.05234 -0.05198 -1.18685 D9 -2.34136 0.00018 0.00000 -0.00500 -0.00492 -2.34628 D10 1.39594 -0.00023 0.00000 -0.00902 -0.00899 1.38695 D11 -0.41962 -0.00005 0.00000 -0.01593 -0.01593 -0.43556 D12 -0.38715 -0.00020 0.00000 -0.03637 -0.03609 -0.42324 D13 -1.98288 0.00001 0.00000 -0.01026 -0.01044 -1.99332 D14 1.75442 -0.00039 0.00000 -0.01428 -0.01451 1.73991 D15 -0.06114 -0.00022 0.00000 -0.02120 -0.02145 -0.08259 D16 -0.02867 -0.00036 0.00000 -0.04164 -0.04161 -0.07028 D17 0.30662 0.00005 0.00000 0.02214 0.02221 0.32883 D18 2.84709 0.00010 0.00000 0.03224 0.03233 2.87943 D19 -1.64213 0.00037 0.00000 0.03953 0.03952 -1.60261 D20 3.09783 -0.00005 0.00000 0.01171 0.01161 3.10945 D21 -0.64488 0.00000 0.00000 0.02181 0.02173 -0.62314 D22 1.14908 0.00028 0.00000 0.02910 0.02892 1.17800 D23 2.35737 -0.00033 0.00000 -0.01407 -0.01406 2.34331 D24 -1.38533 -0.00028 0.00000 -0.00397 -0.00394 -1.38928 D25 0.40863 0.00000 0.00000 0.00332 0.00324 0.41187 D26 1.99900 -0.00007 0.00000 -0.01401 -0.01397 1.98503 D27 -1.74371 -0.00002 0.00000 -0.00391 -0.00385 -1.74756 D28 0.05026 0.00025 0.00000 0.00338 0.00333 0.05359 D29 -2.41248 -0.00004 0.00000 -0.01291 -0.01298 -2.42546 D30 3.13274 0.00001 0.00000 0.01028 0.01040 -3.14005 D31 -1.22526 -0.00014 0.00000 0.00709 0.00715 -1.21812 D32 1.96336 -0.00027 0.00000 -0.02638 -0.02649 1.93687 D33 1.22539 -0.00022 0.00000 -0.00318 -0.00311 1.22228 D34 -3.13261 -0.00037 0.00000 -0.00637 -0.00636 -3.13897 D35 -3.12673 -0.00003 0.00000 -0.02612 -0.02627 3.13019 D36 2.41849 0.00002 0.00000 -0.00292 -0.00289 2.41559 D37 -1.93951 -0.00013 0.00000 -0.00611 -0.00614 -1.94566 D38 -1.68336 -0.00008 0.00000 -0.02370 -0.02375 -1.70711 D39 -2.42133 -0.00003 0.00000 -0.00050 -0.00037 -2.42170 D40 -0.49614 -0.00017 0.00000 -0.00369 -0.00362 -0.49977 D41 1.41518 0.00028 0.00000 0.02084 0.02075 1.43593 D42 2.44596 0.00005 0.00000 0.01944 0.01934 2.46530 D43 1.97397 0.00005 0.00000 0.01553 0.01538 1.98934 D44 -2.72078 0.00038 0.00000 0.01655 0.01669 -2.70409 D45 -1.68999 0.00016 0.00000 0.01515 0.01527 -1.67472 D46 -2.16199 0.00015 0.00000 0.01124 0.01132 -2.15067 D47 2.72668 0.00008 0.00000 -0.00672 -0.00669 2.71999 D48 -2.52572 -0.00015 0.00000 -0.00812 -0.00810 -2.53383 D49 -2.99772 -0.00016 0.00000 -0.01203 -0.01206 -3.00978 D50 -3.08715 -0.00009 0.00000 -0.00926 -0.00909 -3.09625 D51 1.12472 -0.00032 0.00000 -0.00240 -0.00234 1.12238 D52 0.64082 -0.00003 0.00000 -0.00207 -0.00200 0.63883 D53 1.18905 -0.00021 0.00000 -0.00331 -0.00322 1.18583 D54 1.65012 -0.00021 0.00000 -0.00310 -0.00307 1.64705 D55 -2.00367 0.00002 0.00000 0.02811 0.02809 -1.97557 D56 2.14466 -0.00004 0.00000 0.01579 0.01586 2.16052 D57 -1.43560 0.00021 0.00000 -0.00193 -0.00208 -1.43768 D58 2.71272 0.00015 0.00000 -0.01426 -0.01431 2.69841 D59 -2.46441 -0.00002 0.00000 0.00109 0.00107 -2.46334 D60 1.68391 -0.00008 0.00000 -0.01123 -0.01116 1.67275 D61 -0.91340 -0.00016 0.00000 0.01819 0.01826 -0.89514 D62 2.02736 0.00008 0.00000 -0.00345 -0.00353 2.02383 D63 0.43966 0.00010 0.00000 -0.01057 -0.01058 0.42908 D64 0.42136 -0.00003 0.00000 -0.01654 -0.01654 0.40482 D65 0.86416 0.00010 0.00000 -0.01299 -0.01302 0.85114 D66 2.33832 0.00020 0.00000 0.00158 0.00156 2.33988 D67 -1.39882 -0.00010 0.00000 0.01347 0.01351 -1.38531 D68 0.08568 0.00005 0.00000 -0.01305 -0.01298 0.07270 D69 0.06738 -0.00008 0.00000 -0.01902 -0.01894 0.04845 D70 0.51019 0.00005 0.00000 -0.01547 -0.01542 0.49477 D71 1.98435 0.00015 0.00000 -0.00090 -0.00084 1.98350 D72 -1.75279 -0.00015 0.00000 0.01099 0.01111 -1.74168 D73 -1.56844 -0.00003 0.00000 -0.03234 -0.03235 -1.60079 D74 -1.58674 -0.00016 0.00000 -0.03831 -0.03830 -1.62504 D75 -1.14394 -0.00002 0.00000 -0.03477 -0.03479 -1.17872 D76 0.33022 0.00008 0.00000 -0.02020 -0.02021 0.31001 D77 2.87627 -0.00023 0.00000 -0.00830 -0.00826 2.86801 D78 1.19885 0.00025 0.00000 -0.00522 -0.00521 1.19364 D79 1.18055 0.00012 0.00000 -0.01119 -0.01116 1.16939 D80 1.62336 0.00026 0.00000 -0.00764 -0.00765 1.61571 D81 3.09751 0.00036 0.00000 0.00693 0.00693 3.10444 D82 -0.63962 0.00005 0.00000 0.01882 0.01888 -0.62074 D83 -0.39918 -0.00017 0.00000 -0.01685 -0.01681 -0.41600 D84 -2.31991 -0.00028 0.00000 -0.02050 -0.02047 -2.34038 D85 1.40978 -0.00029 0.00000 -0.02605 -0.02597 1.38381 D86 1.60284 0.00016 0.00000 0.01166 0.01167 1.61451 D87 -0.31789 0.00005 0.00000 0.00801 0.00801 -0.30988 D88 -2.87138 0.00004 0.00000 0.00246 0.00251 -2.86887 D89 -1.16404 -0.00013 0.00000 -0.01569 -0.01564 -1.17968 D90 -3.08477 -0.00024 0.00000 -0.01934 -0.01930 -3.10407 D91 0.64493 -0.00026 0.00000 -0.02489 -0.02480 0.62013 D92 0.85437 0.00013 0.00000 0.00128 0.00108 0.85545 D93 0.57099 0.00015 0.00000 -0.02251 -0.02228 0.54872 D94 -1.39350 0.00006 0.00000 0.00689 0.00680 -1.38670 D95 2.30782 0.00007 0.00000 -0.00306 -0.00316 2.30466 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.062557 0.001800 NO RMS Displacement 0.011727 0.001200 NO Predicted change in Energy=-1.593935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006248 -2.478603 -0.426488 2 1 0 -0.035203 -3.110264 0.443692 3 6 0 -1.181943 -1.869981 -0.834202 4 1 0 -2.120403 -2.265056 -0.486835 5 1 0 -1.226499 -1.444258 -1.819170 6 6 0 1.223589 -1.970582 -0.826435 7 1 0 2.117467 -2.449329 -0.467394 8 1 0 1.319751 -1.548544 -1.809395 9 6 0 0.117579 0.393814 -0.225736 10 1 0 0.145699 1.038835 -1.086268 11 6 0 1.300532 -0.218728 0.179072 12 1 0 2.237873 0.174769 -0.173982 13 1 0 1.360053 -0.652914 1.158600 14 6 0 -1.111180 -0.117194 0.177158 15 1 0 -2.017822 0.346179 -0.172006 16 1 0 -1.197829 -0.544086 1.160042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075661 0.000000 3 C 1.385247 2.118095 0.000000 4 H 2.125770 2.434813 1.075851 0.000000 5 H 2.120954 3.052098 1.073959 1.802191 0.000000 6 C 1.389439 2.120532 2.407647 3.374067 2.695453 7 H 2.124310 2.429177 3.369911 4.241919 3.744272 8 H 2.129722 3.057985 2.704219 3.754626 2.548403 9 C 2.882085 3.570719 2.680253 3.485158 2.779224 10 H 3.582007 4.425893 3.207395 4.050955 2.930158 11 C 2.679816 3.196121 3.148975 4.041495 3.446851 12 H 3.484283 4.042257 4.038817 5.004518 4.162904 13 H 2.777125 2.914859 3.451703 4.173731 4.022883 14 C 2.676102 3.191745 2.024875 2.464290 2.399943 15 H 3.477152 4.031979 2.459382 2.632145 2.558321 16 H 2.771155 2.906910 2.394840 2.554424 3.112369 6 7 8 9 10 6 C 0.000000 7 H 1.075698 0.000000 8 H 1.074046 1.802423 0.000000 9 C 2.678519 3.484453 2.779559 0.000000 10 H 3.207172 4.054401 2.931867 1.075806 0.000000 11 C 2.021375 2.461886 2.392234 1.392284 2.125133 12 H 2.461098 2.643195 2.547025 2.132207 2.440506 13 H 2.386469 2.538630 3.100447 2.134424 3.062042 14 C 3.145377 4.034658 3.450302 1.390433 2.124240 15 H 4.037623 5.000273 4.172578 2.136608 2.448769 16 H 3.441547 4.155681 4.020535 2.128458 3.058859 11 12 13 14 15 11 C 0.000000 12 H 1.076149 0.000000 13 H 1.073096 1.797611 0.000000 14 C 2.413849 3.380045 2.712419 0.000000 15 H 3.384353 4.259146 3.765466 1.076396 0.000000 16 H 2.703695 3.755053 2.560196 1.075084 1.799809 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 -1.412112 0.027920 -0.278401 2 1 0 -1.794843 0.035759 -1.283638 3 6 0 -1.005608 -1.182441 0.258899 4 1 0 -1.353717 -2.095276 -0.191663 5 1 0 -0.855821 -1.250144 1.320204 6 6 0 -0.950830 1.224581 0.256167 7 1 0 -1.262493 2.145644 -0.203873 8 1 0 -0.795314 1.297538 1.316387 9 6 0 1.414829 -0.031434 0.279540 10 1 0 1.812900 -0.040992 1.278944 11 6 0 1.004241 1.186429 -0.255885 12 1 0 1.349275 2.098270 0.199741 13 1 0 0.845812 1.269625 -1.313956 14 6 0 0.951508 -1.226843 -0.258638 15 1 0 1.250150 -2.159705 0.187689 16 1 0 0.791888 -1.289996 -1.319929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936731 4.0248674 2.4701441 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6960489576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619248391 A.U. after 12 cycles Convg = 0.5357D-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 0.001957968 0.000253530 0.000831870 2 1 0.000054731 -0.000555153 -0.000187638 3 6 -0.002378103 -0.000237299 -0.001166607 4 1 -0.000349005 0.000620079 0.000203227 5 1 -0.000484550 0.000598323 0.000034360 6 6 0.000971556 -0.000237656 0.000760740 7 1 0.000885934 0.000686911 -0.000153672 8 1 -0.000216305 -0.000390519 -0.000212244 9 6 -0.000245822 -0.001577965 0.002331341 10 1 0.000058693 -0.000326470 -0.000025718 11 6 -0.000920990 0.000010187 -0.002368301 12 1 -0.000134629 0.000021249 -0.000321310 13 1 -0.000998962 0.000363851 0.001040273 14 6 0.000707397 0.000304446 0.000286872 15 1 0.000803824 0.000397777 -0.000428921 16 1 0.000288262 0.000068708 -0.000624271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378103 RMS 0.000857362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002255484 RMS 0.000327091 Search for a saddle point. Step number 19 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 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03269 -0.00736 0.00579 0.00655 0.00887 Eigenvalues --- 0.00952 0.01038 0.01178 0.01243 0.01285 Eigenvalues --- 0.01422 0.01507 0.01780 0.01849 0.01910 Eigenvalues --- 0.01943 0.01966 0.02323 0.02797 0.03467 Eigenvalues --- 0.03913 0.04097 0.04792 0.05157 0.05753 Eigenvalues --- 0.06590 0.06732 0.07872 0.16777 0.17803 Eigenvalues --- 0.20793 0.21757 0.24357 0.26305 0.26946 Eigenvalues --- 0.27667 0.30185 0.31118 0.32029 0.36453 Eigenvalues --- 0.39110 0.39220 Eigenvectors required to have negative eigenvalues: R19 R11 R20 R22 R23 1 0.32701 -0.27995 0.19718 0.18237 0.16028 D5 R3 R12 R26 D17 1 -0.15703 -0.15368 -0.15105 0.14765 -0.14655 RFO step: Lambda0=3.823754372D-06 Lambda=-7.37809167D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.02766944 RMS(Int)= 0.00141990 Iteration 2 RMS(Cart)= 0.00084780 RMS(Int)= 0.00067873 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00067873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03270 0.00017 0.00000 0.00076 0.00076 2.03346 R2 2.61774 0.00226 0.00000 0.04016 0.04024 2.65797 R3 2.62566 0.00077 0.00000 -0.01037 -0.00875 2.61691 R4 5.44635 -0.00019 0.00000 -0.03849 -0.03915 5.40721 R5 5.06412 -0.00017 0.00000 -0.01641 -0.01765 5.04647 R6 5.24801 -0.00036 0.00000 0.05040 0.05016 5.29817 R7 5.23672 0.00002 0.00000 -0.03278 -0.03319 5.20354 R8 2.03306 0.00000 0.00000 0.00315 0.00306 2.03612 R9 2.02949 -0.00002 0.00000 0.01075 0.01084 2.04033 R10 5.06494 -0.00021 0.00000 -0.08324 -0.08366 4.98128 R11 3.82646 0.00007 0.00000 -0.07401 -0.07380 3.75266 R12 4.64756 -0.00024 0.00000 -0.09139 -0.09134 4.55622 R13 4.52559 -0.00004 0.00000 -0.04204 -0.04137 4.48423 R14 4.65683 0.00010 0.00000 -0.05857 -0.05811 4.59872 R15 5.25197 0.00012 0.00000 -0.05264 -0.05299 5.19899 R16 4.53523 0.00009 0.00000 -0.00764 -0.00740 4.52784 R17 2.03277 0.00031 0.00000 0.00201 0.00313 2.03590 R18 2.02965 0.00008 0.00000 -0.00117 -0.00142 2.02823 R19 3.81984 -0.00013 0.00000 -0.05456 -0.05519 3.76466 R20 4.65080 -0.00025 0.00000 -0.08650 -0.08562 4.56518 R21 4.50977 0.00021 0.00000 -0.04490 -0.04440 4.46537 R22 4.65229 0.00000 0.00000 -0.05424 -0.05512 4.59717 R23 4.52067 0.00005 0.00000 -0.05046 -0.05013 4.47054 R24 2.03298 -0.00017 0.00000 0.00066 0.00066 2.03364 R25 2.63103 -0.00133 0.00000 -0.03005 -0.02947 2.60157 R26 2.62754 -0.00112 0.00000 -0.00700 -0.00641 2.62113 R27 2.03363 0.00013 0.00000 -0.00179 -0.00193 2.03170 R28 2.02786 0.00054 0.00000 0.00588 0.00553 2.03338 R29 2.03409 -0.00019 0.00000 -0.00262 -0.00256 2.03154 R30 2.03161 -0.00040 0.00000 0.00026 0.00029 2.03190 A1 2.06378 0.00016 0.00000 -0.00370 -0.00554 2.05824 A2 2.06167 -0.00001 0.00000 -0.01727 -0.01706 2.04461 A3 2.12948 -0.00008 0.00000 -0.05800 -0.05808 2.07140 A4 1.90237 0.00017 0.00000 -0.02311 -0.02336 1.87901 A5 1.50831 0.00005 0.00000 -0.02251 -0.02197 1.48634 A6 1.50597 0.00019 0.00000 -0.06277 -0.06285 1.44311 A7 2.10119 -0.00016 0.00000 -0.00397 -0.00535 2.09584 A8 1.68089 -0.00036 0.00000 -0.02345 -0.02387 1.65702 A9 1.87205 -0.00038 0.00000 -0.01185 -0.01268 1.85936 A10 1.17842 0.00003 0.00000 0.00935 0.00784 1.18626 A11 1.86519 -0.00021 0.00000 0.00872 0.00762 1.87281 A12 0.77261 -0.00027 0.00000 -0.00949 -0.00931 0.76330 A13 0.77109 -0.00030 0.00000 0.00667 0.00692 0.77801 A14 1.03749 -0.00029 0.00000 0.02225 0.02199 1.05947 A15 0.95923 -0.00042 0.00000 0.02118 0.02130 0.98053 A16 2.07598 0.00019 0.00000 -0.00404 -0.00405 2.07193 A17 2.07067 0.00018 0.00000 -0.00759 -0.00756 2.06311 A18 1.77589 -0.00054 0.00000 0.00113 0.00057 1.77646 A19 2.22071 -0.00056 0.00000 0.01119 0.01083 2.23154 A20 1.98832 -0.00008 0.00000 -0.00839 -0.00887 1.97946 A21 2.29134 -0.00024 0.00000 0.01353 0.01384 2.30518 A22 1.51827 0.00015 0.00000 -0.00312 -0.00310 1.51518 A23 1.49939 0.00010 0.00000 0.00660 0.00678 1.50617 A24 1.44611 -0.00013 0.00000 0.02504 0.02494 1.47105 A25 2.14597 -0.00008 0.00000 0.03579 0.03580 2.18177 A26 0.85340 -0.00031 0.00000 0.01048 0.01081 0.86421 A27 0.85867 -0.00033 0.00000 0.01443 0.01473 0.87340 A28 0.75924 0.00002 0.00000 0.01395 0.01407 0.77330 A29 2.06772 0.00081 0.00000 0.03046 0.03037 2.09809 A30 2.07871 -0.00050 0.00000 -0.03457 -0.03360 2.04511 A31 2.22333 -0.00023 0.00000 0.02798 0.02481 2.24813 A32 1.98881 -0.00018 0.00000 -0.00586 -0.00656 1.98226 A33 1.52779 -0.00031 0.00000 0.01032 0.01059 1.53838 A34 1.49130 0.00026 0.00000 -0.01761 -0.01822 1.47308 A35 1.43356 0.00020 0.00000 -0.02781 -0.02759 1.40597 A36 2.14024 0.00024 0.00000 0.00298 0.00298 2.14323 A37 0.75921 0.00023 0.00000 0.01988 0.01978 0.77899 A38 0.76720 0.00046 0.00000 0.01402 0.01425 0.78145 A39 2.14476 0.00004 0.00000 0.03676 0.03701 2.18177 A40 1.17660 0.00031 0.00000 -0.00005 -0.00001 1.17659 A41 1.91505 -0.00023 0.00000 0.01455 0.01440 1.92944 A42 1.67736 0.00052 0.00000 0.02044 0.01957 1.69693 A43 1.52134 -0.00022 0.00000 0.00890 0.00920 1.53054 A44 1.86151 0.00042 0.00000 -0.00190 -0.00325 1.85825 A45 2.06479 -0.00036 0.00000 -0.02647 -0.02556 2.03923 A46 2.06602 -0.00015 0.00000 -0.00329 -0.00338 2.06264 A47 2.10008 0.00054 0.00000 0.03553 0.03439 2.13448 A48 0.84785 0.00045 0.00000 0.01219 0.01290 0.86075 A49 0.85966 0.00006 0.00000 -0.00613 -0.00564 0.85403 A50 2.29023 0.00010 0.00000 -0.02717 -0.02841 2.26182 A51 1.77657 0.00051 0.00000 0.02919 0.02756 1.80413 A52 0.76034 0.00003 0.00000 0.00780 0.00793 0.76827 A53 2.21958 0.00060 0.00000 0.03450 0.03287 2.25245 A54 1.52690 -0.00039 0.00000 -0.00452 -0.00315 1.52375 A55 1.42497 0.00033 0.00000 -0.01332 -0.01306 1.41191 A56 1.58051 0.00037 0.00000 0.04437 0.04313 1.62364 A57 1.49429 0.00005 0.00000 -0.04545 -0.04475 1.44953 A58 2.13338 0.00010 0.00000 0.00293 0.00309 2.13648 A59 2.07579 0.00008 0.00000 -0.01138 -0.01178 2.06401 A60 2.08350 -0.00069 0.00000 -0.02086 -0.01987 2.06363 A61 1.98133 0.00036 0.00000 0.02778 0.02752 2.00885 A62 0.75865 -0.00004 0.00000 0.00667 0.00644 0.76509 A63 2.21952 0.00023 0.00000 -0.00081 -0.00162 2.21790 A64 1.51362 0.00002 0.00000 -0.01779 -0.01792 1.49570 A65 1.43764 0.00010 0.00000 0.01475 0.01505 1.45269 A66 1.49847 -0.00025 0.00000 -0.01237 -0.01245 1.48602 A67 2.13773 0.00005 0.00000 0.01663 0.01663 2.15436 A68 2.08536 -0.00033 0.00000 -0.01457 -0.01468 2.07068 A69 2.07381 -0.00018 0.00000 0.01030 0.01039 2.08420 A70 1.98189 0.00041 0.00000 0.00936 0.00944 1.99133 A71 1.28609 0.00027 0.00000 -0.00219 -0.00221 1.28388 D1 -0.32970 0.00028 0.00000 -0.09444 -0.09427 -0.42397 D2 -2.87965 -0.00022 0.00000 -0.05556 -0.05580 -2.93545 D3 1.58103 0.00003 0.00000 -0.09061 -0.09065 1.49037 D4 1.59334 0.00021 0.00000 -0.09358 -0.09374 1.49960 D5 -3.10988 0.00034 0.00000 -0.01417 -0.01369 -3.12357 D6 0.62335 -0.00016 0.00000 0.02470 0.02478 0.64813 D7 -1.19916 0.00009 0.00000 -0.01034 -0.01007 -1.20923 D8 -1.18685 0.00028 0.00000 -0.01331 -0.01315 -1.20000 D9 -2.34628 0.00024 0.00000 -0.05018 -0.04959 -2.39587 D10 1.38695 -0.00026 0.00000 -0.01130 -0.01113 1.37583 D11 -0.43556 -0.00001 0.00000 -0.04635 -0.04598 -0.48153 D12 -0.42324 0.00018 0.00000 -0.04932 -0.04906 -0.47230 D13 -1.99332 0.00038 0.00000 -0.05955 -0.05925 -2.05256 D14 1.73991 -0.00012 0.00000 -0.02067 -0.02078 1.71914 D15 -0.08259 0.00013 0.00000 -0.05572 -0.05563 -0.13822 D16 -0.07028 0.00032 0.00000 -0.05868 -0.05871 -0.12899 D17 0.32883 -0.00021 0.00000 0.04734 0.04763 0.37646 D18 2.87943 -0.00002 0.00000 0.02756 0.02782 2.90725 D19 -1.60261 -0.00036 0.00000 -0.02383 -0.02538 -1.62799 D20 3.10945 -0.00024 0.00000 -0.03009 -0.03003 3.07941 D21 -0.62314 -0.00005 0.00000 -0.04987 -0.04984 -0.67298 D22 1.17800 -0.00039 0.00000 -0.10126 -0.10304 1.07496 D23 2.34331 -0.00029 0.00000 -0.01226 -0.01235 2.33096 D24 -1.38928 -0.00010 0.00000 -0.03204 -0.03216 -1.42143 D25 0.41187 -0.00045 0.00000 -0.08343 -0.08536 0.32651 D26 1.98503 -0.00010 0.00000 -0.02829 -0.02791 1.95712 D27 -1.74756 0.00009 0.00000 -0.04807 -0.04772 -1.79527 D28 0.05359 -0.00026 0.00000 -0.09946 -0.10092 -0.04733 D29 -2.42546 0.00019 0.00000 -0.00164 -0.00213 -2.42759 D30 -3.14005 -0.00012 0.00000 0.03007 0.02945 -3.11060 D31 -1.21812 -0.00015 0.00000 0.01849 0.01791 -1.20020 D32 1.93687 0.00017 0.00000 0.00193 0.00134 1.93822 D33 1.22228 -0.00014 0.00000 0.03365 0.03293 1.25521 D34 -3.13897 -0.00016 0.00000 0.02207 0.02139 -3.11758 D35 3.13019 0.00045 0.00000 -0.05489 -0.05460 3.07559 D36 2.41559 0.00013 0.00000 -0.02318 -0.02302 2.39258 D37 -1.94566 0.00011 0.00000 -0.03475 -0.03455 -1.98021 D38 -1.70711 0.00025 0.00000 -0.01637 -0.01615 -1.72325 D39 -2.42170 -0.00007 0.00000 0.01534 0.01544 -2.40626 D40 -0.49977 -0.00009 0.00000 0.00377 0.00390 -0.49587 D41 1.43593 0.00023 0.00000 0.00804 0.00924 1.44517 D42 2.46530 0.00002 0.00000 0.01642 0.01694 2.48224 D43 1.98934 -0.00001 0.00000 0.11468 0.11350 2.10285 D44 -2.70409 0.00029 0.00000 -0.01552 -0.01524 -2.71933 D45 -1.67472 0.00009 0.00000 -0.00714 -0.00754 -1.68226 D46 -2.15067 0.00006 0.00000 0.09111 0.08902 -2.06166 D47 2.71999 0.00020 0.00000 -0.04374 -0.04230 2.67769 D48 -2.53383 -0.00001 0.00000 -0.03536 -0.03460 -2.56842 D49 -3.00978 -0.00004 0.00000 0.06289 0.06196 -2.94782 D50 -3.09625 -0.00009 0.00000 -0.02258 -0.02308 -3.11933 D51 1.12238 -0.00011 0.00000 0.01417 0.01304 1.13542 D52 0.63883 -0.00002 0.00000 -0.00674 -0.00672 0.63211 D53 1.18583 -0.00027 0.00000 -0.02963 -0.02923 1.15661 D54 1.64705 -0.00003 0.00000 -0.03807 -0.03762 1.60943 D55 -1.97557 -0.00001 0.00000 0.05196 0.05216 -1.92341 D56 2.16052 0.00021 0.00000 0.06624 0.06566 2.22618 D57 -1.43768 0.00026 0.00000 0.03156 0.03157 -1.40611 D58 2.69841 0.00048 0.00000 0.04585 0.04506 2.74347 D59 -2.46334 -0.00008 0.00000 0.02407 0.02425 -2.43909 D60 1.67275 0.00015 0.00000 0.03836 0.03774 1.71049 D61 -0.89514 -0.00005 0.00000 0.03374 0.03335 -0.86179 D62 2.02383 0.00009 0.00000 -0.05191 -0.05146 1.97237 D63 0.42908 -0.00015 0.00000 -0.05828 -0.05898 0.37009 D64 0.40482 0.00005 0.00000 -0.08238 -0.08357 0.32125 D65 0.85114 -0.00019 0.00000 -0.04360 -0.04438 0.80677 D66 2.33988 0.00007 0.00000 -0.07057 -0.07163 2.26825 D67 -1.38531 -0.00026 0.00000 -0.06983 -0.07016 -1.45547 D68 0.07270 -0.00023 0.00000 -0.07881 -0.07865 -0.00595 D69 0.04845 -0.00003 0.00000 -0.10291 -0.10324 -0.05479 D70 0.49477 -0.00027 0.00000 -0.06413 -0.06404 0.43073 D71 1.98350 -0.00001 0.00000 -0.09110 -0.09129 1.89221 D72 -1.74168 -0.00034 0.00000 -0.09036 -0.08982 -1.83151 D73 -1.60079 -0.00008 0.00000 -0.07889 -0.07869 -1.67948 D74 -1.62504 0.00013 0.00000 -0.10299 -0.10328 -1.72833 D75 -1.17872 -0.00011 0.00000 -0.06421 -0.06409 -1.24281 D76 0.31001 0.00014 0.00000 -0.09118 -0.09134 0.21867 D77 2.86801 -0.00019 0.00000 -0.09044 -0.08987 2.77814 D78 1.19364 0.00000 0.00000 -0.06128 -0.06178 1.13186 D79 1.16939 0.00020 0.00000 -0.08538 -0.08637 1.08301 D80 1.61571 -0.00004 0.00000 -0.04659 -0.04718 1.56853 D81 3.10444 0.00022 0.00000 -0.07357 -0.07443 3.03001 D82 -0.62074 -0.00011 0.00000 -0.07283 -0.07296 -0.69370 D83 -0.41600 -0.00038 0.00000 -0.03426 -0.03467 -0.45067 D84 -2.34038 -0.00028 0.00000 0.00856 0.00842 -2.33197 D85 1.38381 -0.00022 0.00000 -0.00401 -0.00427 1.37954 D86 1.61451 -0.00018 0.00000 0.00877 0.00856 1.62307 D87 -0.30988 -0.00008 0.00000 0.05159 0.05165 -0.25823 D88 -2.86887 -0.00003 0.00000 0.03902 0.03896 -2.82990 D89 -1.17968 -0.00022 0.00000 -0.00434 -0.00438 -1.18406 D90 -3.10407 -0.00011 0.00000 0.03848 0.03871 -3.06536 D91 0.62013 -0.00006 0.00000 0.02591 0.02602 0.64615 D92 0.85545 0.00046 0.00000 0.01567 0.01571 0.87116 D93 0.54872 0.00045 0.00000 0.00098 0.00101 0.54973 D94 -1.38670 0.00017 0.00000 0.00508 0.00544 -1.38126 D95 2.30466 0.00045 0.00000 0.00093 0.00105 2.30571 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.198937 0.001800 NO RMS Displacement 0.027617 0.001200 NO Predicted change in Energy=-1.638475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006920 -2.481200 -0.426405 2 1 0 -0.051849 -3.069807 0.473278 3 6 0 -1.182073 -1.834811 -0.850134 4 1 0 -2.133299 -2.233229 -0.538087 5 1 0 -1.200322 -1.407326 -1.841431 6 6 0 1.231241 -1.980957 -0.793032 7 1 0 2.132746 -2.440276 -0.422890 8 1 0 1.326493 -1.588509 -1.787451 9 6 0 0.109608 0.368709 -0.198628 10 1 0 0.129770 1.054017 -1.028121 11 6 0 1.302754 -0.225396 0.145922 12 1 0 2.208614 0.167722 -0.279255 13 1 0 1.402246 -0.629898 1.138041 14 6 0 -1.116172 -0.147497 0.194916 15 1 0 -2.013095 0.322614 -0.165976 16 1 0 -1.214325 -0.590101 1.169903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076061 0.000000 3 C 1.406539 2.134020 0.000000 4 H 2.143700 2.460722 1.077470 0.000000 5 H 2.140027 3.072574 1.079697 1.803127 0.000000 6 C 1.384810 2.106053 2.418409 3.383602 2.709371 7 H 2.140059 2.443744 3.396638 4.272619 3.766774 8 H 2.104123 3.033970 2.689263 3.734533 2.533877 9 C 2.861370 3.507267 2.635982 3.451948 2.751184 10 H 3.588663 4.392393 3.177725 4.020896 2.913559 11 C 2.670478 3.167458 3.123574 4.038035 3.407627 12 H 3.456447 4.019651 3.979045 4.968276 4.067187 13 H 2.803668 2.917098 3.476113 4.228493 4.031750 14 C 2.657564 3.122525 1.985824 2.433540 2.396029 15 H 3.457446 3.970347 2.411048 2.585586 2.541740 16 H 2.753594 2.825877 2.372950 2.541970 3.120286 6 7 8 9 10 6 C 0.000000 7 H 1.077353 0.000000 8 H 1.073293 1.799327 0.000000 9 C 2.670638 3.468973 2.799262 0.000000 10 H 3.237217 4.072873 2.998611 1.076156 0.000000 11 C 1.992171 2.432720 2.365707 1.376690 2.095512 12 H 2.415791 2.613052 2.477325 2.110147 2.380737 13 H 2.362975 2.499521 3.079477 2.110643 3.024405 14 C 3.138146 4.024175 3.460189 1.387041 2.119393 15 H 4.028071 4.988743 4.175454 2.123454 2.422832 16 H 3.430508 4.142828 4.024738 2.131899 3.056309 11 12 13 14 15 11 C 0.000000 12 H 1.075127 0.000000 13 H 1.076021 1.815256 0.000000 14 C 2.420676 3.373189 2.732146 0.000000 15 H 3.375271 4.226067 3.777869 1.075043 0.000000 16 H 2.741758 3.793529 2.617068 1.075235 1.804343 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 -1.399905 -0.177589 -0.277046 2 1 0 -1.727841 -0.236582 -1.300220 3 6 0 -0.790573 -1.313399 0.285982 4 1 0 -1.013110 -2.281128 -0.132252 5 1 0 -0.636215 -1.332943 1.354410 6 6 0 -1.117592 1.082006 0.224372 7 1 0 -1.538129 1.957705 -0.241449 8 1 0 -1.007216 1.172750 1.288110 9 6 0 1.390875 0.165991 0.252993 10 1 0 1.832178 0.210184 1.233508 11 6 0 0.809696 1.321019 -0.219676 12 1 0 1.001437 2.239220 0.305719 13 1 0 0.670880 1.423314 -1.281790 14 6 0 1.099189 -1.081567 -0.278422 15 1 0 1.532135 -1.951548 0.181368 16 1 0 0.935749 -1.179738 -1.336619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5844075 4.1140255 2.4930483 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5423012481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617613769 A.U. after 14 cycles Convg = 0.9666D-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 -0.007510294 0.005246825 0.004349267 2 1 -0.002429130 -0.002880164 -0.001444481 3 6 0.008059591 -0.005254643 0.000790426 4 1 0.000935604 0.000537371 0.000498149 5 1 0.000177002 -0.001328009 0.003325236 6 6 -0.000602115 -0.003091206 -0.009288237 7 1 -0.002088175 -0.000129963 0.000853602 8 1 0.002273265 0.001259373 -0.001104057 9 6 -0.000789488 0.012909155 -0.007863132 10 1 -0.002737668 -0.001741003 -0.002224132 11 6 0.004476228 -0.001855402 0.010019139 12 1 0.001488413 0.001214939 0.003303474 13 1 0.002706219 -0.001104221 -0.001686610 14 6 -0.003385149 -0.006775647 -0.001331890 15 1 -0.000578223 0.002356906 0.002138129 16 1 0.000003920 0.000635691 -0.000334883 ------------------------------------------------------------------- Cartesian Forces: Max 0.012909155 RMS 0.004083511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007466696 RMS 0.001172072 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03273 0.00179 0.00579 0.00677 0.00936 Eigenvalues --- 0.01035 0.01052 0.01195 0.01244 0.01323 Eigenvalues --- 0.01426 0.01554 0.01793 0.01843 0.01936 Eigenvalues --- 0.01943 0.01970 0.02298 0.02751 0.03457 Eigenvalues --- 0.03873 0.04102 0.04785 0.05202 0.05743 Eigenvalues --- 0.06603 0.07008 0.07810 0.17047 0.17730 Eigenvalues --- 0.20684 0.21809 0.24320 0.26267 0.26897 Eigenvalues --- 0.28073 0.30304 0.31114 0.32137 0.36374 Eigenvalues --- 0.39113 0.39226 Eigenvectors required to have negative eigenvalues: R19 R11 R20 R22 R12 1 -0.32299 0.28640 -0.18920 -0.17732 0.15736 D5 R3 R23 R26 R16 1 0.15623 0.15548 -0.15499 -0.14649 0.14526 RFO step: Lambda0=3.043741012D-05 Lambda=-2.80208569D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01546096 RMS(Int)= 0.00047202 Iteration 2 RMS(Cart)= 0.00029280 RMS(Int)= 0.00024200 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00024200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 0.00047 0.00000 0.00074 0.00074 2.03420 R2 2.65797 -0.00721 0.00000 -0.03293 -0.03289 2.62508 R3 2.61691 0.00117 0.00000 0.01201 0.01246 2.62937 R4 5.40721 0.00149 0.00000 0.02956 0.02945 5.43666 R5 5.04647 0.00158 0.00000 0.00880 0.00851 5.05498 R6 5.29817 0.00167 0.00000 -0.02201 -0.02206 5.27610 R7 5.20354 -0.00074 0.00000 0.00290 0.00282 5.20636 R8 2.03612 0.00009 0.00000 -0.00209 -0.00205 2.03407 R9 2.04033 -0.00112 0.00000 -0.01087 -0.01078 2.02955 R10 4.98128 0.00083 0.00000 0.05750 0.05736 5.03864 R11 3.75266 -0.00011 0.00000 0.04238 0.04232 3.79498 R12 4.55622 0.00180 0.00000 0.07468 0.07462 4.63084 R13 4.48423 -0.00041 0.00000 0.02837 0.02850 4.51273 R14 4.59872 -0.00112 0.00000 0.01738 0.01743 4.61615 R15 5.19899 -0.00058 0.00000 0.02187 0.02192 5.22091 R16 4.52784 -0.00125 0.00000 -0.01154 -0.01148 4.51636 R17 2.03590 -0.00102 0.00000 -0.00385 -0.00340 2.03250 R18 2.02823 0.00028 0.00000 0.00158 0.00143 2.02966 R19 3.76466 0.00105 0.00000 0.02799 0.02786 3.79252 R20 4.56518 0.00128 0.00000 0.05733 0.05759 4.62278 R21 4.46537 0.00055 0.00000 0.02257 0.02278 4.48816 R22 4.59717 0.00002 0.00000 0.02037 0.01989 4.61706 R23 4.47054 0.00116 0.00000 0.02252 0.02270 4.49324 R24 2.03364 0.00055 0.00000 -0.00091 -0.00091 2.03273 R25 2.60157 0.00747 0.00000 0.02857 0.02871 2.63028 R26 2.62113 0.00235 0.00000 0.00736 0.00745 2.62857 R27 2.03170 0.00001 0.00000 0.00176 0.00169 2.03339 R28 2.03338 -0.00139 0.00000 -0.00536 -0.00555 2.02784 R29 2.03154 -0.00026 0.00000 0.00170 0.00174 2.03328 R30 2.03190 -0.00015 0.00000 -0.00102 -0.00103 2.03087 A1 2.05824 -0.00057 0.00000 0.00337 0.00235 2.06060 A2 2.04461 0.00043 0.00000 0.01535 0.01516 2.05977 A3 2.07140 0.00085 0.00000 0.04240 0.04234 2.11374 A4 1.87901 0.00004 0.00000 0.02411 0.02395 1.90296 A5 1.48634 0.00045 0.00000 0.02375 0.02379 1.51013 A6 1.44311 -0.00002 0.00000 0.03846 0.03850 1.48161 A7 2.09584 0.00071 0.00000 0.00498 0.00445 2.10029 A8 1.65702 0.00146 0.00000 0.01734 0.01725 1.67426 A9 1.85936 0.00144 0.00000 0.01378 0.01362 1.87299 A10 1.18626 0.00064 0.00000 -0.00137 -0.00186 1.18440 A11 1.87281 0.00095 0.00000 -0.00243 -0.00283 1.86998 A12 0.76330 0.00125 0.00000 0.00725 0.00727 0.77057 A13 0.77801 0.00052 0.00000 -0.00275 -0.00274 0.77527 A14 1.05947 0.00099 0.00000 -0.01103 -0.01123 1.04825 A15 0.98053 0.00140 0.00000 -0.01005 -0.01011 0.97042 A16 2.07193 -0.00053 0.00000 0.00483 0.00459 2.07652 A17 2.06311 0.00031 0.00000 0.01546 0.01531 2.07842 A18 1.77646 0.00159 0.00000 -0.00445 -0.00460 1.77186 A19 2.23154 0.00123 0.00000 -0.01385 -0.01393 2.21762 A20 1.97946 -0.00020 0.00000 0.00474 0.00423 1.98369 A21 2.30518 -0.00017 0.00000 -0.01827 -0.01809 2.28710 A22 1.51518 -0.00040 0.00000 -0.00572 -0.00572 1.50946 A23 1.50617 -0.00069 0.00000 -0.01018 -0.01013 1.49604 A24 1.47105 -0.00027 0.00000 -0.02119 -0.02112 1.44993 A25 2.18177 -0.00032 0.00000 -0.02935 -0.02924 2.15254 A26 0.86421 -0.00002 0.00000 -0.01156 -0.01142 0.85279 A27 0.87340 0.00062 0.00000 -0.00920 -0.00911 0.86429 A28 0.77330 -0.00032 0.00000 -0.01064 -0.01059 0.76271 A29 2.09809 -0.00223 0.00000 -0.02366 -0.02395 2.07414 A30 2.04511 0.00242 0.00000 0.03173 0.03208 2.07719 A31 2.24813 -0.00016 0.00000 -0.01611 -0.01702 2.23111 A32 1.98226 0.00001 0.00000 0.00245 0.00230 1.98455 A33 1.53838 0.00059 0.00000 -0.00450 -0.00459 1.53380 A34 1.47308 -0.00098 0.00000 0.00011 -0.00027 1.47281 A35 1.40597 -0.00051 0.00000 0.00915 0.00914 1.41511 A36 2.14323 -0.00065 0.00000 -0.00583 -0.00571 2.13752 A37 0.77899 -0.00075 0.00000 -0.01409 -0.01411 0.76488 A38 0.78145 -0.00152 0.00000 -0.00817 -0.00818 0.77327 A39 2.18177 -0.00038 0.00000 -0.02038 -0.02025 2.16152 A40 1.17659 -0.00134 0.00000 -0.00827 -0.00825 1.16834 A41 1.92944 0.00034 0.00000 -0.01257 -0.01260 1.91684 A42 1.69693 -0.00178 0.00000 -0.01720 -0.01731 1.67962 A43 1.53054 0.00053 0.00000 -0.00926 -0.00910 1.52144 A44 1.85825 -0.00132 0.00000 -0.00092 -0.00141 1.85684 A45 2.03923 0.00142 0.00000 0.02545 0.02559 2.06482 A46 2.06264 0.00038 0.00000 -0.00147 -0.00165 2.06099 A47 2.13448 -0.00205 0.00000 -0.02926 -0.02943 2.10504 A48 0.86075 -0.00072 0.00000 -0.00698 -0.00685 0.85390 A49 0.85403 0.00069 0.00000 0.00899 0.00905 0.86307 A50 2.26182 0.00035 0.00000 0.02615 0.02586 2.28768 A51 1.80413 -0.00156 0.00000 -0.01065 -0.01121 1.79291 A52 0.76827 -0.00024 0.00000 -0.00361 -0.00354 0.76473 A53 2.25245 -0.00186 0.00000 -0.01296 -0.01336 2.23909 A54 1.52375 0.00098 0.00000 0.01222 0.01264 1.53639 A55 1.41191 -0.00070 0.00000 0.00120 0.00125 1.41315 A56 1.62364 -0.00073 0.00000 -0.01454 -0.01497 1.60867 A57 1.44953 -0.00042 0.00000 0.02556 0.02568 1.47522 A58 2.13648 -0.00013 0.00000 -0.00173 -0.00159 2.13489 A59 2.06401 0.00021 0.00000 0.00127 0.00104 2.06505 A60 2.06363 0.00159 0.00000 0.01616 0.01648 2.08011 A61 2.00885 -0.00115 0.00000 -0.02255 -0.02249 1.98636 A62 0.76509 -0.00005 0.00000 -0.00195 -0.00209 0.76300 A63 2.21790 -0.00014 0.00000 0.00718 0.00701 2.22491 A64 1.49570 0.00106 0.00000 0.02092 0.02096 1.51666 A65 1.45269 -0.00030 0.00000 -0.00508 -0.00499 1.44770 A66 1.48602 0.00103 0.00000 0.01738 0.01752 1.50354 A67 2.15436 -0.00028 0.00000 -0.00520 -0.00527 2.14909 A68 2.07068 -0.00084 0.00000 -0.00354 -0.00379 2.06688 A69 2.08420 0.00083 0.00000 -0.00505 -0.00506 2.07913 A70 1.99133 -0.00039 0.00000 -0.00490 -0.00497 1.98636 A71 1.28388 -0.00061 0.00000 0.00128 0.00127 1.28515 D1 -0.42397 0.00059 0.00000 0.07589 0.07596 -0.34801 D2 -2.93545 0.00136 0.00000 0.03258 0.03234 -2.90311 D3 1.49037 0.00062 0.00000 0.06044 0.06040 1.55077 D4 1.49960 0.00050 0.00000 0.06003 0.05990 1.55950 D5 -3.12357 -0.00091 0.00000 0.01352 0.01368 -3.10989 D6 0.64813 -0.00014 0.00000 -0.02979 -0.02994 0.61819 D7 -1.20923 -0.00088 0.00000 -0.00192 -0.00188 -1.21111 D8 -1.20000 -0.00100 0.00000 -0.00234 -0.00238 -1.20238 D9 -2.39587 -0.00017 0.00000 0.03584 0.03602 -2.35985 D10 1.37583 0.00060 0.00000 -0.00747 -0.00759 1.36823 D11 -0.48153 -0.00014 0.00000 0.02039 0.02046 -0.46107 D12 -0.47230 -0.00026 0.00000 0.01998 0.01996 -0.45234 D13 -2.05256 -0.00054 0.00000 0.03924 0.03939 -2.01317 D14 1.71914 0.00022 0.00000 -0.00407 -0.00423 1.71491 D15 -0.13822 -0.00052 0.00000 0.02379 0.02383 -0.11439 D16 -0.12899 -0.00063 0.00000 0.02338 0.02333 -0.10566 D17 0.37646 -0.00097 0.00000 -0.04750 -0.04739 0.32907 D18 2.90725 -0.00055 0.00000 -0.02780 -0.02782 2.87943 D19 -1.62799 0.00081 0.00000 0.00355 0.00276 -1.62523 D20 3.07941 0.00027 0.00000 0.01148 0.01172 3.09113 D21 -0.67298 0.00069 0.00000 0.03118 0.03128 -0.64170 D22 1.07496 0.00205 0.00000 0.06253 0.06187 1.13683 D23 2.33096 0.00015 0.00000 -0.00292 -0.00277 2.32819 D24 -1.42143 0.00057 0.00000 0.01678 0.01680 -1.40463 D25 0.32651 0.00193 0.00000 0.04813 0.04738 0.37390 D26 1.95712 -0.00037 0.00000 0.00102 0.00131 1.95843 D27 -1.79527 0.00006 0.00000 0.02072 0.02088 -1.77439 D28 -0.04733 0.00141 0.00000 0.05206 0.05146 0.00413 D29 -2.42759 0.00032 0.00000 0.00889 0.00889 -2.41870 D30 -3.11060 0.00152 0.00000 0.00341 0.00326 -3.10734 D31 -1.20020 0.00126 0.00000 0.00061 0.00062 -1.19959 D32 1.93822 -0.00026 0.00000 0.00150 0.00134 1.93956 D33 1.25521 0.00094 0.00000 -0.00398 -0.00429 1.25092 D34 -3.11758 0.00068 0.00000 -0.00678 -0.00694 -3.12452 D35 3.07559 -0.00129 0.00000 0.02656 0.02663 3.10222 D36 2.39258 -0.00009 0.00000 0.02108 0.02100 2.41358 D37 -1.98021 -0.00035 0.00000 0.01828 0.01836 -1.96186 D38 -1.72325 -0.00054 0.00000 0.00521 0.00521 -1.71804 D39 -2.40626 0.00065 0.00000 -0.00027 -0.00041 -2.40668 D40 -0.49587 0.00040 0.00000 -0.00307 -0.00306 -0.49893 D41 1.44517 -0.00047 0.00000 -0.01216 -0.01188 1.43329 D42 2.48224 -0.00078 0.00000 -0.01809 -0.01799 2.46426 D43 2.10285 -0.00036 0.00000 -0.05997 -0.06050 2.04235 D44 -2.71933 -0.00046 0.00000 0.00603 0.00610 -2.71323 D45 -1.68226 -0.00077 0.00000 0.00010 -0.00001 -1.68227 D46 -2.06166 -0.00035 0.00000 -0.04178 -0.04252 -2.10417 D47 2.67769 0.00001 0.00000 0.01357 0.01394 2.69163 D48 -2.56842 -0.00030 0.00000 0.00764 0.00783 -2.56059 D49 -2.94782 0.00012 0.00000 -0.03425 -0.03468 -2.98250 D50 -3.11933 0.00093 0.00000 0.02647 0.02620 -3.09312 D51 1.13542 0.00048 0.00000 -0.00051 -0.00085 1.13457 D52 0.63211 -0.00010 0.00000 0.00378 0.00377 0.63588 D53 1.15661 0.00127 0.00000 0.01882 0.01893 1.17553 D54 1.60943 0.00054 0.00000 0.02225 0.02239 1.63182 D55 -1.92341 0.00051 0.00000 -0.01743 -0.01732 -1.94073 D56 2.22618 -0.00031 0.00000 -0.03247 -0.03262 2.19355 D57 -1.40611 -0.00042 0.00000 -0.01583 -0.01573 -1.42184 D58 2.74347 -0.00123 0.00000 -0.03087 -0.03103 2.71244 D59 -2.43909 0.00032 0.00000 -0.01092 -0.01078 -2.44987 D60 1.71049 -0.00049 0.00000 -0.02596 -0.02608 1.68441 D61 -0.86179 -0.00011 0.00000 -0.01857 -0.01860 -0.88039 D62 1.97237 -0.00037 0.00000 0.02024 0.02038 1.99275 D63 0.37009 0.00107 0.00000 0.03248 0.03219 0.40229 D64 0.32125 0.00030 0.00000 0.04012 0.03975 0.36100 D65 0.80677 0.00127 0.00000 0.02781 0.02750 0.83426 D66 2.26825 0.00040 0.00000 0.04904 0.04863 2.31688 D67 -1.45547 0.00116 0.00000 0.03244 0.03226 -1.42321 D68 -0.00595 0.00164 0.00000 0.04561 0.04568 0.03973 D69 -0.05479 0.00086 0.00000 0.05325 0.05323 -0.00156 D70 0.43073 0.00183 0.00000 0.04094 0.04098 0.47171 D71 1.89221 0.00096 0.00000 0.06217 0.06211 1.95432 D72 -1.83151 0.00172 0.00000 0.04557 0.04574 -1.78576 D73 -1.67948 0.00123 0.00000 0.04808 0.04826 -1.63122 D74 -1.72833 0.00045 0.00000 0.05572 0.05582 -1.67251 D75 -1.24281 0.00142 0.00000 0.04341 0.04357 -1.19924 D76 0.21867 0.00055 0.00000 0.06465 0.06470 0.28337 D77 2.77814 0.00131 0.00000 0.04805 0.04833 2.82647 D78 1.13186 0.00048 0.00000 0.03033 0.03019 1.16205 D79 1.08301 -0.00030 0.00000 0.03796 0.03775 1.12076 D80 1.56853 0.00068 0.00000 0.02565 0.02550 1.59403 D81 3.03001 -0.00020 0.00000 0.04689 0.04663 3.07664 D82 -0.69370 0.00057 0.00000 0.03029 0.03026 -0.66344 D83 -0.45067 0.00080 0.00000 0.01224 0.01220 -0.43846 D84 -2.33197 0.00013 0.00000 -0.02148 -0.02149 -2.35346 D85 1.37954 0.00102 0.00000 0.00565 0.00556 1.38510 D86 1.62307 -0.00022 0.00000 -0.01406 -0.01392 1.60915 D87 -0.25823 -0.00088 0.00000 -0.04778 -0.04761 -0.30584 D88 -2.82990 0.00001 0.00000 -0.02065 -0.02057 -2.85047 D89 -1.18406 0.00036 0.00000 -0.00081 -0.00080 -1.18486 D90 -3.06536 -0.00030 0.00000 -0.03453 -0.03449 -3.09986 D91 0.64615 0.00059 0.00000 -0.00740 -0.00745 0.63870 D92 0.87116 -0.00134 0.00000 -0.00760 -0.00764 0.86352 D93 0.54973 -0.00115 0.00000 -0.00228 -0.00231 0.54742 D94 -1.38126 -0.00124 0.00000 -0.01139 -0.01131 -1.39258 D95 2.30571 -0.00023 0.00000 0.01414 0.01417 2.31988 Item Value Threshold Converged? Maximum Force 0.007467 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.110479 0.001800 NO RMS Displacement 0.015496 0.001200 NO Predicted change in Energy=-1.567233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010198 -2.478983 -0.425779 2 1 0 -0.052783 -3.099078 0.453097 3 6 0 -1.180292 -1.858926 -0.845427 4 1 0 -2.126006 -2.248006 -0.509503 5 1 0 -1.217450 -1.423357 -1.826427 6 6 0 1.228683 -1.977085 -0.812134 7 1 0 2.119459 -2.447543 -0.435306 8 1 0 1.340509 -1.568765 -1.799227 9 6 0 0.110907 0.387882 -0.217742 10 1 0 0.124136 1.050048 -1.065352 11 6 0 1.302677 -0.223392 0.160898 12 1 0 2.225545 0.177170 -0.220792 13 1 0 1.386364 -0.641665 1.145558 14 6 0 -1.113044 -0.136350 0.184693 15 1 0 -2.013206 0.341529 -0.160328 16 1 0 -1.199883 -0.569423 1.164422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076454 0.000000 3 C 1.389135 2.120240 0.000000 4 H 2.130025 2.439094 1.076385 0.000000 5 H 2.129230 3.059530 1.073994 1.799947 0.000000 6 C 1.391401 2.121752 2.412100 3.379190 2.705360 7 H 2.129910 2.435650 3.376836 4.250799 3.757544 8 H 2.130556 3.058772 2.710787 3.760517 2.562233 9 C 2.876954 3.554675 2.666333 3.469411 2.762786 10 H 3.589034 4.421791 3.195627 4.031038 2.914931 11 C 2.674981 3.192526 3.138916 4.037867 3.426429 12 H 3.477889 4.047061 4.016912 4.990073 4.122374 13 H 2.791993 2.930789 3.468929 4.201940 4.027851 14 C 2.660240 3.158156 2.008218 2.442763 2.389956 15 H 3.469553 4.007159 2.450533 2.615404 2.554200 16 H 2.755088 2.867224 2.388032 2.545068 3.110416 6 7 8 9 10 6 C 0.000000 7 H 1.075552 0.000000 8 H 1.074051 1.799804 0.000000 9 C 2.682498 3.481559 2.800265 0.000000 10 H 3.232286 4.075710 2.979315 1.075677 0.000000 11 C 2.006914 2.443243 2.377719 1.391884 2.124688 12 H 2.446269 2.635600 2.514564 2.125113 2.427162 13 H 2.375029 2.509533 3.087617 2.131981 3.056670 14 C 3.140963 4.021826 3.465209 1.390981 2.121501 15 H 4.038646 4.993341 4.193164 2.125394 2.426788 16 H 3.433105 4.135758 4.029329 2.131896 3.057385 11 12 13 14 15 11 C 0.000000 12 H 1.076021 0.000000 13 H 1.073085 1.800452 0.000000 14 C 2.417406 3.377704 2.725003 0.000000 15 H 3.378965 4.242367 3.772146 1.075965 0.000000 16 H 2.718382 3.769585 2.587324 1.074692 1.801747 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 -1.410208 -0.023933 -0.276685 2 1 0 -1.781151 -0.043199 -1.287024 3 6 0 -0.953911 -1.214471 0.274774 4 1 0 -1.268611 -2.146193 -0.162792 5 1 0 -0.789880 -1.269796 1.334725 6 6 0 -0.991497 1.197122 0.242644 7 1 0 -1.322415 2.103700 -0.232141 8 1 0 -0.851159 1.291512 1.303295 9 6 0 1.414243 0.010743 0.269337 10 1 0 1.833101 -0.000460 1.260051 11 6 0 0.956360 1.222475 -0.239967 12 1 0 1.269589 2.130781 0.244480 13 1 0 0.811285 1.323795 -1.298361 14 6 0 0.978583 -1.194628 -0.271134 15 1 0 1.324677 -2.110656 0.174750 16 1 0 0.813142 -1.263325 -1.330790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5859653 4.0590463 2.4781769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9448369892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619126606 A.U. after 14 cycles Convg = 0.4922D-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 0.001670017 0.001254731 0.000105370 2 1 -0.000134733 -0.000711104 -0.000997531 3 6 -0.001264127 -0.001007790 0.000771563 4 1 0.000187156 0.000029041 0.000078986 5 1 0.000382922 -0.000247662 -0.000285393 6 6 -0.001065726 -0.000082982 -0.000261376 7 1 0.000362411 -0.000258964 -0.000008742 8 1 -0.000472541 -0.000504556 -0.000496608 9 6 0.000315814 -0.001306890 0.001392665 10 1 0.000151909 -0.000862092 -0.000691764 11 6 -0.000942529 0.001843433 -0.000793858 12 1 0.000609511 0.000087126 0.000817760 13 1 -0.000423251 -0.000288020 0.000850088 14 6 0.001015405 0.002448052 -0.000318759 15 1 -0.000625925 -0.000237441 0.000343618 16 1 0.000233687 -0.000154884 -0.000506018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448052 RMS 0.000810551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000917662 RMS 0.000199154 Search for a saddle point. Step number 21 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 13 14 15 16 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03282 0.00109 0.00599 0.00663 0.00925 Eigenvalues --- 0.01013 0.01038 0.01179 0.01243 0.01369 Eigenvalues --- 0.01441 0.01620 0.01769 0.01789 0.01916 Eigenvalues --- 0.01944 0.02129 0.02309 0.02785 0.03453 Eigenvalues --- 0.03907 0.04107 0.04830 0.05279 0.05734 Eigenvalues --- 0.06612 0.07273 0.07853 0.17173 0.17768 Eigenvalues --- 0.20768 0.21865 0.24390 0.26337 0.26948 Eigenvalues --- 0.28226 0.30261 0.31111 0.32119 0.36479 Eigenvalues --- 0.39123 0.39227 Eigenvectors required to have negative eigenvalues: R19 R11 R20 R22 R12 1 -0.32039 0.28822 -0.18809 -0.17456 0.15715 D5 R3 R23 R26 R16 1 0.15713 0.15225 -0.15161 -0.14964 0.14917 RFO step: Lambda0=1.900585937D-08 Lambda=-9.74398644D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.03141045 RMS(Int)= 0.00127039 Iteration 2 RMS(Cart)= 0.00085517 RMS(Int)= 0.00063011 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00063011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03420 -0.00040 0.00000 -0.00335 -0.00335 2.03085 R2 2.62508 0.00000 0.00000 0.00395 0.00426 2.62934 R3 2.62937 -0.00070 0.00000 -0.01472 -0.01365 2.61572 R4 5.43666 -0.00038 0.00000 0.00400 0.00322 5.43987 R5 5.05498 -0.00010 0.00000 0.02094 0.01984 5.07482 R6 5.27610 -0.00005 0.00000 -0.01968 -0.01955 5.25656 R7 5.20636 0.00001 0.00000 0.10122 0.10048 5.30684 R8 2.03407 -0.00034 0.00000 -0.00322 -0.00306 2.03101 R9 2.02955 0.00004 0.00000 0.00529 0.00542 2.03498 R10 5.03864 -0.00003 0.00000 0.02834 0.02763 5.06627 R11 3.79498 0.00030 0.00000 0.04702 0.04720 3.84218 R12 4.63084 0.00012 0.00000 0.01334 0.01369 4.64452 R13 4.51273 -0.00007 0.00000 0.02628 0.02670 4.53943 R14 4.61615 0.00031 0.00000 0.06363 0.06381 4.67997 R15 5.22091 -0.00011 0.00000 0.04209 0.04191 5.26282 R16 4.51636 0.00017 0.00000 0.01838 0.01871 4.53507 R17 2.03250 0.00026 0.00000 0.00182 0.00241 2.03491 R18 2.02966 0.00007 0.00000 0.00079 0.00112 2.03078 R19 3.79252 0.00018 0.00000 0.05257 0.05198 3.84450 R20 4.62278 0.00032 0.00000 0.04204 0.04242 4.66520 R21 4.48816 0.00035 0.00000 0.08138 0.08115 4.56931 R22 4.61706 0.00026 0.00000 0.05942 0.05938 4.67644 R23 4.49324 0.00029 0.00000 0.06402 0.06399 4.55723 R24 2.03273 0.00002 0.00000 0.00138 0.00138 2.03412 R25 2.63028 -0.00092 0.00000 -0.01683 -0.01604 2.61424 R26 2.62857 -0.00053 0.00000 -0.01205 -0.01149 2.61709 R27 2.03339 0.00007 0.00000 -0.00015 0.00015 2.03354 R28 2.02784 0.00044 0.00000 0.00669 0.00750 2.03533 R29 2.03328 0.00026 0.00000 0.00148 0.00165 2.03493 R30 2.03087 -0.00015 0.00000 -0.00059 -0.00025 2.03062 A1 2.06060 -0.00013 0.00000 0.00126 0.00056 2.06116 A2 2.05977 0.00013 0.00000 0.00798 0.00790 2.06767 A3 2.11374 0.00014 0.00000 0.06149 0.06113 2.17487 A4 1.90296 0.00019 0.00000 0.02908 0.02915 1.93211 A5 1.51013 0.00010 0.00000 0.02716 0.02875 1.53888 A6 1.48161 0.00023 0.00000 0.07848 0.07815 1.55976 A7 2.10029 0.00005 0.00000 0.00907 0.00829 2.10858 A8 1.67426 -0.00003 0.00000 0.00641 0.00544 1.67970 A9 1.87299 -0.00006 0.00000 -0.02023 -0.02196 1.85103 A10 1.18440 -0.00009 0.00000 -0.01217 -0.01263 1.17177 A11 1.86998 -0.00016 0.00000 -0.01479 -0.01519 1.85478 A12 0.77057 -0.00008 0.00000 -0.00499 -0.00462 0.76596 A13 0.77527 -0.00013 0.00000 -0.01295 -0.01275 0.76252 A14 1.04825 -0.00021 0.00000 -0.02518 -0.02493 1.02331 A15 0.97042 -0.00022 0.00000 -0.03400 -0.03364 0.93678 A16 2.07652 0.00021 0.00000 0.00631 0.00658 2.08310 A17 2.07842 -0.00041 0.00000 -0.02163 -0.02149 2.05693 A18 1.77186 -0.00006 0.00000 0.01605 0.01534 1.78720 A19 2.21762 0.00001 0.00000 0.01644 0.01539 2.23300 A20 1.98369 0.00020 0.00000 0.00672 0.00636 1.99005 A21 2.28710 0.00002 0.00000 0.00792 0.00748 2.29458 A22 1.50946 -0.00012 0.00000 0.01730 0.01723 1.52669 A23 1.49604 0.00017 0.00000 0.00417 0.00433 1.50037 A24 1.44993 0.00019 0.00000 -0.01739 -0.01728 1.43265 A25 2.15254 -0.00008 0.00000 -0.01950 -0.01943 2.13311 A26 0.85279 0.00013 0.00000 0.00390 0.00400 0.85679 A27 0.86429 -0.00018 0.00000 -0.01204 -0.01173 0.85255 A28 0.76271 -0.00009 0.00000 -0.00527 -0.00535 0.75736 A29 2.07414 0.00010 0.00000 0.00349 0.00421 2.07834 A30 2.07719 -0.00030 0.00000 -0.01547 -0.01527 2.06192 A31 2.23111 0.00010 0.00000 -0.00813 -0.01047 2.22064 A32 1.98455 0.00013 0.00000 0.00731 0.00660 1.99116 A33 1.53380 -0.00014 0.00000 -0.02241 -0.02186 1.51193 A34 1.47281 0.00003 0.00000 0.04201 0.04250 1.51531 A35 1.41511 0.00023 0.00000 0.04424 0.04527 1.46038 A36 2.13752 0.00017 0.00000 0.01086 0.00876 2.14629 A37 0.76488 0.00003 0.00000 -0.00931 -0.00916 0.75572 A38 0.77327 -0.00005 0.00000 -0.00665 -0.00651 0.76676 A39 2.16152 -0.00026 0.00000 -0.07255 -0.07319 2.08832 A40 1.16834 0.00021 0.00000 0.02749 0.02752 1.19586 A41 1.91684 -0.00017 0.00000 -0.03677 -0.03675 1.88010 A42 1.67962 0.00016 0.00000 0.00844 0.00721 1.68683 A43 1.52144 -0.00018 0.00000 -0.03691 -0.03611 1.48532 A44 1.85684 0.00006 0.00000 0.02319 0.02213 1.87897 A45 2.06482 -0.00016 0.00000 -0.01199 -0.01172 2.05310 A46 2.06099 -0.00015 0.00000 -0.00436 -0.00395 2.05704 A47 2.10504 0.00029 0.00000 0.00714 0.00594 2.11099 A48 0.85390 -0.00008 0.00000 -0.00853 -0.00784 0.84606 A49 0.86307 -0.00022 0.00000 -0.01418 -0.01361 0.84946 A50 2.28768 -0.00007 0.00000 -0.00379 -0.00495 2.28274 A51 1.79291 -0.00009 0.00000 -0.03323 -0.03380 1.75911 A52 0.76473 0.00005 0.00000 -0.00843 -0.00831 0.75642 A53 2.23909 -0.00005 0.00000 -0.03693 -0.03844 2.20065 A54 1.53639 -0.00008 0.00000 -0.03045 -0.02959 1.50680 A55 1.41315 0.00006 0.00000 0.05075 0.05114 1.46429 A56 1.60867 -0.00020 0.00000 -0.05801 -0.05811 1.55056 A57 1.47522 0.00025 0.00000 0.03488 0.03602 1.51123 A58 2.13489 0.00000 0.00000 0.02003 0.01756 2.15245 A59 2.06505 0.00017 0.00000 0.02836 0.02861 2.09366 A60 2.08011 -0.00010 0.00000 -0.01748 -0.01712 2.06299 A61 1.98636 -0.00005 0.00000 -0.00009 -0.00063 1.98574 A62 0.76300 -0.00005 0.00000 -0.00530 -0.00540 0.75760 A63 2.22491 -0.00009 0.00000 -0.01093 -0.01208 2.21284 A64 1.51666 -0.00033 0.00000 -0.00770 -0.00776 1.50890 A65 1.44770 -0.00005 0.00000 -0.01394 -0.01368 1.43402 A66 1.50354 0.00013 0.00000 -0.01954 -0.01944 1.48410 A67 2.14909 -0.00014 0.00000 -0.01019 -0.01034 2.13875 A68 2.06688 0.00074 0.00000 0.03852 0.03885 2.10574 A69 2.07913 -0.00017 0.00000 -0.01507 -0.01507 2.06406 A70 1.98636 -0.00043 0.00000 -0.00786 -0.00839 1.97797 A71 1.28515 0.00008 0.00000 -0.00942 -0.00964 1.27552 D1 -0.34801 0.00022 0.00000 0.06857 0.06851 -0.27950 D2 -2.90311 0.00018 0.00000 0.08217 0.08187 -2.82124 D3 1.55077 0.00045 0.00000 0.09867 0.09868 1.64945 D4 1.55950 0.00026 0.00000 0.11504 0.11547 1.67497 D5 -3.10989 0.00005 0.00000 0.01359 0.01408 -3.09581 D6 0.61819 0.00000 0.00000 0.02719 0.02744 0.64563 D7 -1.21111 0.00027 0.00000 0.04369 0.04424 -1.16687 D8 -1.20238 0.00009 0.00000 0.06006 0.06103 -1.14135 D9 -2.35985 0.00006 0.00000 0.02937 0.02989 -2.32996 D10 1.36823 0.00001 0.00000 0.04298 0.04325 1.41148 D11 -0.46107 0.00028 0.00000 0.05947 0.06006 -0.40101 D12 -0.45234 0.00010 0.00000 0.07585 0.07685 -0.37549 D13 -2.01317 0.00018 0.00000 0.04721 0.04662 -1.96656 D14 1.71491 0.00014 0.00000 0.06081 0.05997 1.77488 D15 -0.11439 0.00041 0.00000 0.07731 0.07678 -0.03761 D16 -0.10566 0.00022 0.00000 0.09368 0.09357 -0.01209 D17 0.32907 -0.00011 0.00000 -0.03681 -0.03692 0.29215 D18 2.87943 -0.00021 0.00000 -0.04287 -0.04274 2.83668 D19 -1.62523 -0.00007 0.00000 0.00178 0.00169 -1.62354 D20 3.09113 0.00001 0.00000 0.01671 0.01616 3.10729 D21 -0.64170 -0.00009 0.00000 0.01066 0.01033 -0.63137 D22 1.13683 0.00005 0.00000 0.05530 0.05477 1.19159 D23 2.32819 -0.00001 0.00000 0.02749 0.02698 2.35517 D24 -1.40463 -0.00011 0.00000 0.02143 0.02115 -1.38348 D25 0.37390 0.00002 0.00000 0.06607 0.06559 0.43948 D26 1.95843 0.00013 0.00000 0.05057 0.05022 2.00866 D27 -1.77439 0.00002 0.00000 0.04452 0.04440 -1.73000 D28 0.00413 0.00016 0.00000 0.08916 0.08883 0.09297 D29 -2.41870 -0.00004 0.00000 -0.00016 -0.00092 -2.41962 D30 -3.10734 -0.00008 0.00000 -0.06094 -0.06111 3.11474 D31 -1.19959 -0.00009 0.00000 -0.03515 -0.03640 -1.23598 D32 1.93956 -0.00012 0.00000 0.00932 0.00888 1.94844 D33 1.25092 -0.00016 0.00000 -0.05145 -0.05130 1.19962 D34 -3.12452 -0.00017 0.00000 -0.02567 -0.02659 3.13207 D35 3.10222 0.00016 0.00000 0.07434 0.07481 -3.10616 D36 2.41358 0.00012 0.00000 0.01357 0.01462 2.42820 D37 -1.96186 0.00012 0.00000 0.03935 0.03933 -1.92253 D38 -1.71804 -0.00003 0.00000 0.03303 0.03335 -1.68469 D39 -2.40668 -0.00007 0.00000 -0.02775 -0.02684 -2.43351 D40 -0.49893 -0.00007 0.00000 -0.00196 -0.00213 -0.50105 D41 1.43329 -0.00002 0.00000 -0.00954 -0.00860 1.42469 D42 2.46426 0.00020 0.00000 -0.01022 -0.00971 2.45455 D43 2.04235 -0.00026 0.00000 -0.11631 -0.11629 1.92606 D44 -2.71323 -0.00011 0.00000 0.00486 0.00523 -2.70800 D45 -1.68227 0.00011 0.00000 0.00418 0.00412 -1.67814 D46 -2.10417 -0.00035 0.00000 -0.10191 -0.10246 -2.20663 D47 2.69163 0.00003 0.00000 0.05608 0.05716 2.74879 D48 -2.56059 0.00025 0.00000 0.05540 0.05605 -2.50454 D49 -2.98250 -0.00021 0.00000 -0.05069 -0.05053 -3.03303 D50 -3.09312 0.00011 0.00000 0.01335 0.01306 -3.08006 D51 1.13457 -0.00009 0.00000 -0.01777 -0.01822 1.11635 D52 0.63588 0.00005 0.00000 0.01017 0.01029 0.64617 D53 1.17553 -0.00004 0.00000 0.02208 0.02250 1.19803 D54 1.63182 0.00013 0.00000 0.03126 0.03201 1.66383 D55 -1.94073 -0.00013 0.00000 -0.08666 -0.08713 -2.02785 D56 2.19355 0.00003 0.00000 -0.06397 -0.06464 2.12891 D57 -1.42184 -0.00019 0.00000 -0.03856 -0.03930 -1.46114 D58 2.71244 -0.00003 0.00000 -0.01587 -0.01681 2.69563 D59 -2.44987 -0.00009 0.00000 -0.03540 -0.03561 -2.48548 D60 1.68441 0.00007 0.00000 -0.01271 -0.01312 1.67128 D61 -0.88039 0.00000 0.00000 -0.03797 -0.03856 -0.91895 D62 1.99275 0.00020 0.00000 0.06941 0.07007 2.06281 D63 0.40229 -0.00005 0.00000 0.05210 0.05197 0.45425 D64 0.36100 0.00004 0.00000 0.08923 0.08812 0.44912 D65 0.83426 -0.00012 0.00000 0.03059 0.03032 0.86459 D66 2.31688 0.00006 0.00000 0.03876 0.03803 2.35491 D67 -1.42321 0.00008 0.00000 0.05806 0.05755 -1.36566 D68 0.03973 -0.00012 0.00000 0.06059 0.06101 0.10074 D69 -0.00156 -0.00003 0.00000 0.09771 0.09716 0.09560 D70 0.47171 -0.00019 0.00000 0.03908 0.03936 0.51107 D71 1.95432 -0.00002 0.00000 0.04725 0.04707 2.00139 D72 -1.78576 0.00001 0.00000 0.06654 0.06659 -1.71918 D73 -1.63122 0.00011 0.00000 0.09541 0.09558 -1.53564 D74 -1.67251 0.00020 0.00000 0.13254 0.13174 -1.54077 D75 -1.19924 0.00004 0.00000 0.07391 0.07394 -1.12530 D76 0.28337 0.00021 0.00000 0.08207 0.08165 0.36502 D77 2.82647 0.00024 0.00000 0.10137 0.10116 2.92764 D78 1.16205 0.00004 0.00000 0.06489 0.06486 1.22691 D79 1.12076 0.00013 0.00000 0.10201 0.10102 1.22178 D80 1.59403 -0.00003 0.00000 0.04338 0.04322 1.63725 D81 3.07664 0.00014 0.00000 0.05155 0.05093 3.12757 D82 -0.66344 0.00017 0.00000 0.07084 0.07044 -0.59300 D83 -0.43846 0.00020 0.00000 0.05231 0.05189 -0.38657 D84 -2.35346 0.00003 0.00000 0.03446 0.03499 -2.31846 D85 1.38510 -0.00009 0.00000 0.00914 0.00935 1.39444 D86 1.60915 0.00001 0.00000 -0.01988 -0.02066 1.58849 D87 -0.30584 -0.00017 0.00000 -0.03773 -0.03756 -0.34340 D88 -2.85047 -0.00029 0.00000 -0.06305 -0.06320 -2.91368 D89 -1.18486 0.00008 0.00000 0.01208 0.01163 -1.17323 D90 -3.09986 -0.00010 0.00000 -0.00577 -0.00527 -3.10512 D91 0.63870 -0.00021 0.00000 -0.03110 -0.03091 0.60778 D92 0.86352 -0.00005 0.00000 -0.01203 -0.01214 0.85139 D93 0.54742 -0.00012 0.00000 0.01230 0.01219 0.55961 D94 -1.39258 0.00014 0.00000 0.01397 0.01420 -1.37837 D95 2.31988 -0.00035 0.00000 -0.02557 -0.02540 2.29447 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.171432 0.001800 NO RMS Displacement 0.031580 0.001200 NO Predicted change in Energy=-6.724544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005007 -2.479843 -0.434394 2 1 0 -0.014999 -3.152483 0.403514 3 6 0 -1.187345 -1.872549 -0.815777 4 1 0 -2.119187 -2.268887 -0.455625 5 1 0 -1.243367 -1.451173 -1.805191 6 6 0 1.224380 -1.962614 -0.836331 7 1 0 2.130647 -2.436201 -0.498765 8 1 0 1.293676 -1.533329 -1.819065 9 6 0 0.126573 0.388677 -0.225876 10 1 0 0.168049 0.986342 -1.120153 11 6 0 1.297762 -0.212769 0.198814 12 1 0 2.248246 0.169864 -0.130074 13 1 0 1.320581 -0.641554 1.186572 14 6 0 -1.108106 -0.096835 0.171367 15 1 0 -2.017141 0.354324 -0.188768 16 1 0 -1.199359 -0.506913 1.160401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074679 0.000000 3 C 1.391389 2.121155 0.000000 4 H 2.134748 2.438538 1.074766 0.000000 5 H 2.120302 3.046592 1.076864 1.804728 0.000000 6 C 1.384178 2.118741 2.413494 3.379079 2.700007 7 H 2.127063 2.435357 3.380426 4.253345 3.749801 8 H 2.115153 3.045349 2.697615 3.748019 2.538411 9 C 2.878657 3.599443 2.680952 3.486957 2.784963 10 H 3.537129 4.414174 3.178520 4.033554 2.898767 11 C 2.685478 3.226013 3.155950 4.041219 3.465114 12 H 3.485065 4.055242 4.055235 5.012780 4.198231 13 H 2.781649 2.949867 3.437214 4.144517 4.022432 14 C 2.699017 3.253576 2.033197 2.476532 2.399855 15 H 3.490260 4.081307 2.457776 2.638724 2.543888 16 H 2.808260 2.995768 2.402162 2.561675 3.112603 6 7 8 9 10 6 C 0.000000 7 H 1.076827 0.000000 8 H 1.074642 1.805240 0.000000 9 C 2.665784 3.474294 2.755810 0.000000 10 H 3.145271 3.993960 2.846797 1.076408 0.000000 11 C 2.034421 2.474664 2.411582 1.383396 2.110401 12 H 2.468718 2.634642 2.581620 2.135077 2.444199 13 H 2.417973 2.591781 3.135258 2.117083 3.049484 14 C 3.152313 4.051078 3.434224 1.384903 2.114206 15 H 4.036706 5.008720 4.145191 2.144310 2.458043 16 H 3.461288 4.190934 4.018205 2.117059 3.049678 11 12 13 14 15 11 C 0.000000 12 H 1.076102 0.000000 13 H 1.077053 1.803474 0.000000 14 C 2.408816 3.380399 2.688100 0.000000 15 H 3.385320 4.269777 3.744825 1.076840 0.000000 16 H 2.691985 3.742904 2.523670 1.074560 1.797429 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 -1.416793 0.026120 -0.276972 2 1 0 -1.842298 0.041914 -1.263700 3 6 0 -0.998206 -1.197392 0.236609 4 1 0 -1.334172 -2.106466 -0.227969 5 1 0 -0.858947 -1.274859 1.301617 6 6 0 -0.960062 1.215648 0.263740 7 1 0 -1.277078 2.146176 -0.175777 8 1 0 -0.804642 1.262854 1.326035 9 6 0 1.406025 -0.012174 0.285965 10 1 0 1.745532 -0.002262 1.307381 11 6 0 1.003446 1.189801 -0.268083 12 1 0 1.335548 2.118191 0.162958 13 1 0 0.854822 1.234531 -1.333894 14 6 0 0.977743 -1.218736 -0.241991 15 1 0 1.267019 -2.150739 0.213284 16 1 0 0.841299 -1.288943 -1.305539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5963987 4.0101002 2.4640248 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6233715281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618777636 A.U. after 12 cycles Convg = 0.9119D-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 -0.005764051 -0.002262490 0.003097308 2 1 0.000417543 0.000838419 0.002001585 3 6 0.004022092 0.001276512 -0.004160086 4 1 -0.000379215 -0.000413999 0.000375019 5 1 -0.001366517 0.000658988 0.002033804 6 6 0.002611201 -0.000464445 -0.002060005 7 1 -0.000473359 0.000558541 -0.000313765 8 1 0.001590580 0.001683484 0.000969074 9 6 -0.001004174 0.005138771 -0.006779399 10 1 -0.000138195 0.001880478 0.000989405 11 6 0.001796053 -0.003766468 0.004433035 12 1 -0.001013634 -0.000113751 -0.001183968 13 1 0.000932687 -0.000050753 -0.001924215 14 6 -0.003337952 -0.005964489 0.003405101 15 1 0.002437420 0.001134413 -0.001153201 16 1 -0.000330479 -0.000133212 0.000270309 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779399 RMS 0.002508746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003048301 RMS 0.000611805 Search for a saddle point. Step number 22 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 13 14 15 16 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03290 0.00224 0.00628 0.00681 0.01012 Eigenvalues --- 0.01019 0.01046 0.01194 0.01243 0.01397 Eigenvalues --- 0.01439 0.01613 0.01736 0.01785 0.01926 Eigenvalues --- 0.01947 0.02159 0.02333 0.02790 0.03477 Eigenvalues --- 0.03929 0.04126 0.04843 0.05451 0.05896 Eigenvalues --- 0.06687 0.07584 0.08058 0.17379 0.17780 Eigenvalues --- 0.20819 0.21860 0.24456 0.26338 0.26978 Eigenvalues --- 0.28253 0.30191 0.31200 0.32281 0.36555 Eigenvalues --- 0.39139 0.39230 Eigenvectors required to have negative eigenvalues: R19 R11 R20 R22 R12 1 -0.31753 0.28968 -0.18559 -0.17370 0.15938 D5 R3 R16 R26 R23 1 0.15854 0.15169 0.15142 -0.14884 -0.14643 RFO step: Lambda0=6.674999309D-07 Lambda=-1.04635692D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01154440 RMS(Int)= 0.00019067 Iteration 2 RMS(Cart)= 0.00014416 RMS(Int)= 0.00008146 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03085 0.00103 0.00000 0.00185 0.00185 2.03270 R2 2.62934 -0.00077 0.00000 -0.00195 -0.00198 2.62736 R3 2.61572 0.00252 0.00000 0.00940 0.00941 2.62512 R4 5.43987 0.00147 0.00000 0.00864 0.00864 5.44851 R5 5.07482 0.00062 0.00000 -0.01325 -0.01334 5.06147 R6 5.25656 0.00010 0.00000 -0.01119 -0.01117 5.24538 R7 5.30684 -0.00037 0.00000 -0.04009 -0.04029 5.26655 R8 2.03101 0.00108 0.00000 0.00350 0.00354 2.03456 R9 2.03498 -0.00061 0.00000 -0.00669 -0.00670 2.02827 R10 5.06627 0.00029 0.00000 0.00190 0.00186 5.06812 R11 3.84218 -0.00052 0.00000 -0.02070 -0.02070 3.82149 R12 4.64452 -0.00003 0.00000 -0.00212 -0.00214 4.64239 R13 4.53943 0.00006 0.00000 -0.01352 -0.01349 4.52594 R14 4.67997 -0.00065 0.00000 -0.01977 -0.01983 4.66014 R15 5.26282 0.00017 0.00000 -0.00604 -0.00596 5.25686 R16 4.53507 -0.00063 0.00000 -0.02437 -0.02433 4.51074 R17 2.03491 -0.00049 0.00000 -0.00110 -0.00107 2.03384 R18 2.03078 -0.00011 0.00000 -0.00088 -0.00088 2.02989 R19 3.84450 -0.00012 0.00000 -0.01435 -0.01439 3.83011 R20 4.66520 -0.00061 0.00000 -0.01717 -0.01713 4.64807 R21 4.56931 -0.00056 0.00000 -0.02955 -0.02961 4.53970 R22 4.67644 -0.00032 0.00000 -0.01978 -0.01978 4.65665 R23 4.55723 -0.00042 0.00000 -0.02916 -0.02910 4.52813 R24 2.03412 0.00022 0.00000 -0.00089 -0.00089 2.03323 R25 2.61424 0.00305 0.00000 0.00925 0.00937 2.62361 R26 2.61709 0.00157 0.00000 0.01247 0.01254 2.62962 R27 2.03354 -0.00015 0.00000 -0.00061 -0.00060 2.03294 R28 2.03533 -0.00091 0.00000 -0.00537 -0.00523 2.03010 R29 2.03493 -0.00116 0.00000 -0.00273 -0.00265 2.03229 R30 2.03062 -0.00002 0.00000 -0.00096 -0.00086 2.02976 A1 2.06116 0.00053 0.00000 0.00382 0.00373 2.06489 A2 2.06767 -0.00025 0.00000 -0.00542 -0.00543 2.06225 A3 2.17487 -0.00009 0.00000 -0.02582 -0.02585 2.14903 A4 1.93211 -0.00042 0.00000 -0.01849 -0.01846 1.91365 A5 1.53888 -0.00023 0.00000 -0.01949 -0.01931 1.51957 A6 1.55976 -0.00040 0.00000 -0.03046 -0.03045 1.52931 A7 2.10858 -0.00028 0.00000 -0.00385 -0.00395 2.10463 A8 1.67970 0.00014 0.00000 -0.00025 -0.00036 1.67935 A9 1.85103 0.00032 0.00000 0.01008 0.00991 1.86093 A10 1.17177 0.00024 0.00000 0.00546 0.00545 1.17722 A11 1.85478 0.00047 0.00000 0.00993 0.00991 1.86469 A12 0.76596 0.00037 0.00000 0.00335 0.00336 0.76932 A13 0.76252 0.00035 0.00000 0.00665 0.00664 0.76916 A14 1.02331 0.00054 0.00000 0.00944 0.00947 1.03278 A15 0.93678 0.00062 0.00000 0.01280 0.01283 0.94961 A16 2.08310 -0.00086 0.00000 -0.01270 -0.01270 2.07040 A17 2.05693 0.00148 0.00000 0.02532 0.02535 2.08228 A18 1.78720 0.00027 0.00000 -0.00699 -0.00709 1.78011 A19 2.23300 -0.00009 0.00000 -0.00841 -0.00853 2.22447 A20 1.99005 -0.00052 0.00000 -0.00620 -0.00624 1.98381 A21 2.29458 -0.00015 0.00000 0.00033 0.00025 2.29482 A22 1.52669 0.00052 0.00000 0.00672 0.00670 1.53339 A23 1.50037 -0.00058 0.00000 -0.00384 -0.00392 1.49645 A24 1.43265 -0.00077 0.00000 -0.01089 -0.01077 1.42188 A25 2.13311 0.00000 0.00000 -0.00106 -0.00106 2.13205 A26 0.85679 -0.00061 0.00000 -0.00687 -0.00695 0.84983 A27 0.85255 0.00048 0.00000 0.00599 0.00601 0.85856 A28 0.75736 0.00019 0.00000 0.00419 0.00417 0.76153 A29 2.07834 -0.00037 0.00000 0.00022 0.00022 2.07857 A30 2.06192 0.00116 0.00000 0.01502 0.01496 2.07689 A31 2.22064 -0.00045 0.00000 -0.00191 -0.00205 2.21859 A32 1.99116 -0.00044 0.00000 -0.00577 -0.00588 1.98528 A33 1.51193 0.00030 0.00000 0.00364 0.00371 1.51564 A34 1.51531 -0.00016 0.00000 -0.01413 -0.01408 1.50123 A35 1.46038 -0.00063 0.00000 -0.02151 -0.02137 1.43901 A36 2.14629 -0.00036 0.00000 -0.00847 -0.00867 2.13762 A37 0.75572 -0.00009 0.00000 0.00292 0.00297 0.75868 A38 0.76676 -0.00002 0.00000 0.00427 0.00419 0.77095 A39 2.08832 0.00074 0.00000 0.03963 0.03946 2.12779 A40 1.19586 -0.00075 0.00000 -0.01611 -0.01610 1.17976 A41 1.88010 0.00051 0.00000 0.02647 0.02642 1.90651 A42 1.68683 -0.00065 0.00000 -0.00915 -0.00927 1.67756 A43 1.48532 0.00065 0.00000 0.02755 0.02753 1.51285 A44 1.87897 -0.00030 0.00000 -0.00707 -0.00717 1.87180 A45 2.05310 0.00057 0.00000 0.01065 0.01059 2.06369 A46 2.05704 0.00064 0.00000 0.00948 0.00955 2.06659 A47 2.11099 -0.00119 0.00000 -0.01425 -0.01434 2.09664 A48 0.84606 0.00028 0.00000 0.00469 0.00473 0.85079 A49 0.84946 0.00077 0.00000 0.00942 0.00944 0.85891 A50 2.28274 0.00031 0.00000 0.00172 0.00164 2.28438 A51 1.75911 0.00013 0.00000 0.01478 0.01481 1.77392 A52 0.75642 -0.00017 0.00000 0.00227 0.00225 0.75867 A53 2.20065 0.00004 0.00000 0.01680 0.01680 2.21744 A54 1.50680 0.00010 0.00000 0.00480 0.00489 1.51168 A55 1.46429 -0.00022 0.00000 -0.01778 -0.01779 1.44650 A56 1.55056 0.00042 0.00000 0.02052 0.02059 1.57115 A57 1.51123 -0.00072 0.00000 -0.01618 -0.01608 1.49515 A58 2.15245 0.00000 0.00000 -0.00616 -0.00654 2.14591 A59 2.09366 -0.00042 0.00000 -0.01386 -0.01379 2.07986 A60 2.06299 0.00042 0.00000 0.01071 0.01065 2.07363 A61 1.98574 0.00005 0.00000 0.00056 0.00056 1.98629 A62 0.75760 0.00007 0.00000 0.00154 0.00155 0.75915 A63 2.21284 0.00021 0.00000 0.00912 0.00907 2.22191 A64 1.50890 0.00123 0.00000 0.01629 0.01636 1.52526 A65 1.43402 -0.00004 0.00000 -0.00004 -0.00009 1.43393 A66 1.48410 -0.00039 0.00000 -0.00107 -0.00098 1.48312 A67 2.13875 0.00016 0.00000 0.00352 0.00346 2.14221 A68 2.10574 -0.00266 0.00000 -0.03437 -0.03431 2.07143 A69 2.06406 0.00072 0.00000 0.01067 0.01059 2.07465 A70 1.97797 0.00160 0.00000 0.01384 0.01372 1.99169 A71 1.27552 -0.00005 0.00000 0.00219 0.00217 1.27769 D1 -0.27950 -0.00024 0.00000 -0.02864 -0.02872 -0.30822 D2 -2.82124 -0.00025 0.00000 -0.03809 -0.03820 -2.85944 D3 1.64945 -0.00105 0.00000 -0.04140 -0.04138 1.60807 D4 1.67497 -0.00041 0.00000 -0.03941 -0.03937 1.63559 D5 -3.09581 -0.00020 0.00000 -0.00889 -0.00887 -3.10468 D6 0.64563 -0.00021 0.00000 -0.01834 -0.01834 0.62729 D7 -1.16687 -0.00102 0.00000 -0.02165 -0.02152 -1.18839 D8 -1.14135 -0.00038 0.00000 -0.01967 -0.01952 -1.16087 D9 -2.32996 -0.00004 0.00000 -0.00777 -0.00779 -2.33775 D10 1.41148 -0.00005 0.00000 -0.01723 -0.01726 1.39422 D11 -0.40101 -0.00085 0.00000 -0.02053 -0.02044 -0.42145 D12 -0.37549 -0.00021 0.00000 -0.01855 -0.01844 -0.39393 D13 -1.96656 -0.00034 0.00000 -0.01260 -0.01276 -1.97931 D14 1.77488 -0.00035 0.00000 -0.02206 -0.02223 1.75265 D15 -0.03761 -0.00115 0.00000 -0.02536 -0.02541 -0.06302 D16 -0.01209 -0.00051 0.00000 -0.02338 -0.02341 -0.03550 D17 0.29215 -0.00002 0.00000 0.01506 0.01502 0.30717 D18 2.83668 0.00047 0.00000 0.02996 0.02998 2.86666 D19 -1.62354 0.00028 0.00000 0.01094 0.01092 -1.61262 D20 3.10729 0.00008 0.00000 -0.00308 -0.00314 3.10414 D21 -0.63137 0.00057 0.00000 0.01182 0.01181 -0.61956 D22 1.19159 0.00038 0.00000 -0.00720 -0.00725 1.18435 D23 2.35517 0.00002 0.00000 -0.01157 -0.01159 2.34358 D24 -1.38348 0.00050 0.00000 0.00333 0.00337 -1.38012 D25 0.43948 0.00031 0.00000 -0.01569 -0.01569 0.42379 D26 2.00866 -0.00032 0.00000 -0.01758 -0.01760 1.99106 D27 -1.73000 0.00017 0.00000 -0.00268 -0.00264 -1.73264 D28 0.09297 -0.00002 0.00000 -0.02170 -0.02170 0.07126 D29 -2.41962 0.00014 0.00000 0.00342 0.00342 -2.41620 D30 3.11474 0.00018 0.00000 0.01290 0.01295 3.12769 D31 -1.23598 0.00044 0.00000 0.00843 0.00827 -1.22771 D32 1.94844 0.00028 0.00000 0.00174 0.00173 1.95017 D33 1.19962 0.00033 0.00000 0.01122 0.01125 1.21087 D34 3.13207 0.00058 0.00000 0.00675 0.00658 3.13866 D35 -3.10616 -0.00034 0.00000 -0.01470 -0.01465 -3.12081 D36 2.42820 -0.00030 0.00000 -0.00522 -0.00512 2.42308 D37 -1.92253 -0.00004 0.00000 -0.00969 -0.00979 -1.93232 D38 -1.68469 0.00006 0.00000 -0.00190 -0.00184 -1.68653 D39 -2.43351 0.00010 0.00000 0.00758 0.00768 -2.42583 D40 -0.50105 0.00036 0.00000 0.00311 0.00301 -0.49804 D41 1.42469 0.00004 0.00000 0.00689 0.00694 1.43163 D42 2.45455 -0.00073 0.00000 0.00304 0.00307 2.45762 D43 1.92606 0.00031 0.00000 0.03461 0.03459 1.96066 D44 -2.70800 0.00055 0.00000 0.00409 0.00413 -2.70387 D45 -1.67814 -0.00021 0.00000 0.00025 0.00027 -1.67787 D46 -2.20663 0.00083 0.00000 0.03182 0.03179 -2.17484 D47 2.74879 0.00011 0.00000 -0.01392 -0.01383 2.73496 D48 -2.50454 -0.00066 0.00000 -0.01777 -0.01769 -2.52223 D49 -3.03303 0.00038 0.00000 0.01380 0.01383 -3.01920 D50 -3.08006 -0.00024 0.00000 -0.01375 -0.01381 -3.09387 D51 1.11635 0.00008 0.00000 0.00047 0.00048 1.11683 D52 0.64617 -0.00025 0.00000 -0.00562 -0.00560 0.64057 D53 1.19803 0.00015 0.00000 -0.00925 -0.00921 1.18882 D54 1.66383 -0.00027 0.00000 -0.01210 -0.01200 1.65183 D55 -2.02785 0.00015 0.00000 0.02202 0.02195 -2.00590 D56 2.12891 -0.00036 0.00000 0.00550 0.00545 2.13436 D57 -1.46114 0.00046 0.00000 0.02245 0.02231 -1.43883 D58 2.69563 -0.00005 0.00000 0.00593 0.00580 2.70143 D59 -2.48548 0.00012 0.00000 0.01602 0.01598 -2.46950 D60 1.67128 -0.00038 0.00000 -0.00050 -0.00052 1.67077 D61 -0.91895 -0.00009 0.00000 0.00428 0.00420 -0.91475 D62 2.06281 -0.00041 0.00000 -0.02182 -0.02172 2.04109 D63 0.45425 0.00036 0.00000 -0.01061 -0.01061 0.44365 D64 0.44912 0.00020 0.00000 -0.01730 -0.01739 0.43173 D65 0.86459 0.00055 0.00000 -0.00313 -0.00312 0.86147 D66 2.35491 -0.00002 0.00000 -0.00901 -0.00910 2.34581 D67 -1.36566 0.00011 0.00000 -0.01352 -0.01364 -1.37930 D68 0.10074 0.00076 0.00000 -0.00760 -0.00758 0.09315 D69 0.09560 0.00060 0.00000 -0.01429 -0.01436 0.08124 D70 0.51107 0.00095 0.00000 -0.00013 -0.00009 0.51098 D71 2.00139 0.00038 0.00000 -0.00601 -0.00607 1.99532 D72 -1.71918 0.00051 0.00000 -0.01052 -0.01062 -1.72979 D73 -1.53564 -0.00004 0.00000 -0.04009 -0.04007 -1.57570 D74 -1.54077 -0.00021 0.00000 -0.04678 -0.04685 -1.58762 D75 -1.12530 0.00014 0.00000 -0.03262 -0.03258 -1.15788 D76 0.36502 -0.00042 0.00000 -0.03850 -0.03856 0.32646 D77 2.92764 -0.00030 0.00000 -0.04301 -0.04310 2.88453 D78 1.22691 0.00019 0.00000 -0.02065 -0.02052 1.20640 D79 1.22178 0.00003 0.00000 -0.02734 -0.02730 1.19448 D80 1.63725 0.00038 0.00000 -0.01318 -0.01303 1.62422 D81 3.12757 -0.00019 0.00000 -0.01906 -0.01901 3.10856 D82 -0.59300 -0.00006 0.00000 -0.02356 -0.02355 -0.61655 D83 -0.38657 -0.00055 0.00000 -0.01618 -0.01617 -0.40274 D84 -2.31846 0.00006 0.00000 -0.01460 -0.01441 -2.33287 D85 1.39444 0.00018 0.00000 -0.00039 -0.00027 1.39418 D86 1.58849 -0.00014 0.00000 0.02088 0.02083 1.60933 D87 -0.34340 0.00047 0.00000 0.02247 0.02260 -0.32080 D88 -2.91368 0.00059 0.00000 0.03667 0.03674 -2.87694 D89 -1.17323 -0.00036 0.00000 0.00117 0.00105 -1.17218 D90 -3.10512 0.00025 0.00000 0.00275 0.00281 -3.10231 D91 0.60778 0.00037 0.00000 0.01696 0.01696 0.62474 D92 0.85139 -0.00008 0.00000 0.00255 0.00256 0.85395 D93 0.55961 0.00023 0.00000 0.00741 0.00745 0.56706 D94 -1.37837 -0.00048 0.00000 -0.01060 -0.01064 -1.38901 D95 2.29447 0.00095 0.00000 0.01786 0.01803 2.31251 Item Value Threshold Converged? Maximum Force 0.003048 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.070181 0.001800 NO RMS Displacement 0.011527 0.001200 NO Predicted change in Energy=-5.507412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000712 -2.480376 -0.428865 2 1 0 -0.023576 -3.129377 0.428640 3 6 0 -1.185429 -1.870717 -0.826118 4 1 0 -2.117704 -2.272159 -0.467141 5 1 0 -1.251221 -1.439480 -1.806788 6 6 0 1.226718 -1.969950 -0.832145 7 1 0 2.129436 -2.440041 -0.482218 8 1 0 1.315034 -1.539641 -1.812392 9 6 0 0.121883 0.393195 -0.227437 10 1 0 0.156591 1.023480 -1.098746 11 6 0 1.296624 -0.219587 0.187309 12 1 0 2.239587 0.167322 -0.156837 13 1 0 1.337163 -0.648873 1.171259 14 6 0 -1.110064 -0.114532 0.173684 15 1 0 -2.005750 0.356066 -0.190810 16 1 0 -1.203166 -0.531273 1.159258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075657 0.000000 3 C 1.390342 2.123333 0.000000 4 H 2.127552 2.433643 1.076641 0.000000 5 H 2.132114 3.059412 1.073316 1.799667 0.000000 6 C 1.389155 2.120633 2.414195 3.377827 2.715052 7 H 2.131197 2.437274 3.380936 4.250483 3.766225 8 H 2.128454 3.056364 2.708259 3.758986 2.568215 9 C 2.883230 3.586099 2.681936 3.489601 2.781809 10 H 3.570783 4.428497 3.201831 4.053711 2.923941 11 C 2.678417 3.204379 3.148627 4.037200 3.457756 12 H 3.478972 4.041401 4.041322 5.003333 4.182092 13 H 2.775736 2.925064 3.441786 4.153976 4.024122 14 C 2.681595 3.214771 2.022245 2.466039 2.386982 15 H 3.481702 4.057221 2.456645 2.645081 2.530747 16 H 2.786940 2.945400 2.395025 2.551908 3.102350 6 7 8 9 10 6 C 0.000000 7 H 1.076260 0.000000 8 H 1.074174 1.800925 0.000000 9 C 2.677832 3.481725 2.769755 0.000000 10 H 3.190121 4.033386 2.901873 1.075938 0.000000 11 C 2.026806 2.464195 2.396181 1.388356 2.121044 12 H 2.459650 2.629895 2.551349 2.130886 2.441121 13 H 2.402306 2.563195 3.113862 2.125832 3.056704 14 C 3.148780 4.041356 3.443332 1.391538 2.125691 15 H 4.033671 5.000289 4.153413 2.128272 2.438341 16 H 3.455403 4.176611 4.023536 2.129159 3.060192 11 12 13 14 15 11 C 0.000000 12 H 1.075786 0.000000 13 H 1.074285 1.801218 0.000000 14 C 2.409018 3.377699 2.696219 0.000000 15 H 3.373429 4.249667 3.747025 1.075440 0.000000 16 H 2.700145 3.751359 2.543078 1.074103 1.803938 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 -1.414433 0.011117 -0.276478 2 1 0 -1.816767 0.019855 -1.274020 3 6 0 -0.986232 -1.201848 0.251167 4 1 0 -1.323021 -2.113495 -0.212113 5 1 0 -0.830212 -1.288557 1.309537 6 6 0 -0.970329 1.212271 0.261809 7 1 0 -1.289595 2.136784 -0.187277 8 1 0 -0.807865 1.279533 1.321493 9 6 0 1.414194 -0.006105 0.281718 10 1 0 1.795430 -0.002104 1.287842 11 6 0 0.987092 1.197048 -0.263754 12 1 0 1.314255 2.120078 0.181549 13 1 0 0.832628 1.258439 -1.325103 14 6 0 0.971916 -1.211902 -0.253838 15 1 0 1.288189 -2.129416 0.209530 16 1 0 0.823702 -1.284603 -1.315178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909451 4.0207593 2.4681244 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6162716789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619274157 A.U. after 12 cycles Convg = 0.5407D-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 0.000927461 0.000584369 -0.001349426 2 1 -0.000256687 0.000279233 0.000253867 3 6 -0.000451250 0.000004335 0.001664615 4 1 0.000083573 0.000632341 -0.000001450 5 1 0.000714508 -0.000195698 -0.000776752 6 6 -0.000379726 -0.000579754 0.000396150 7 1 -0.000255526 0.000066767 0.000159320 8 1 -0.000175286 0.000164549 0.000106525 9 6 -0.000734780 -0.002032079 0.001047861 10 1 -0.000306580 0.000204037 0.000377520 11 6 0.000566508 0.000831616 -0.000164520 12 1 0.000091574 -0.000005225 -0.000230934 13 1 0.000043676 -0.000300572 -0.000225473 14 6 0.001026287 0.000213037 -0.001740466 15 1 -0.000769083 -0.000138719 0.000433918 16 1 -0.000124670 0.000271763 0.000049242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032079 RMS 0.000659460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000624950 RMS 0.000149673 Search for a saddle point. Step number 23 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 13 14 15 16 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03289 0.00134 0.00434 0.00630 0.00943 Eigenvalues --- 0.01024 0.01084 0.01222 0.01311 0.01411 Eigenvalues --- 0.01496 0.01644 0.01721 0.01789 0.01921 Eigenvalues --- 0.01970 0.02156 0.02340 0.02794 0.03497 Eigenvalues --- 0.03965 0.04118 0.04842 0.05573 0.06122 Eigenvalues --- 0.06862 0.07823 0.08216 0.17402 0.17780 Eigenvalues --- 0.20836 0.21858 0.24528 0.26356 0.27011 Eigenvalues --- 0.28280 0.30228 0.31192 0.32261 0.36560 Eigenvalues --- 0.39145 0.39234 Eigenvectors required to have negative eigenvalues: R19 R11 R20 R22 R12 1 -0.31644 0.29169 -0.18296 -0.17121 0.16031 D5 R16 R3 R26 R23 1 0.15815 0.15602 0.15079 -0.15016 -0.14479 RFO step: Lambda0=1.545922700D-06 Lambda=-3.07076384D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01936533 RMS(Int)= 0.00048344 Iteration 2 RMS(Cart)= 0.00034755 RMS(Int)= 0.00024424 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00024424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03270 0.00004 0.00000 0.00102 0.00102 2.03372 R2 2.62736 -0.00008 0.00000 -0.00506 -0.00489 2.62247 R3 2.62512 -0.00042 0.00000 -0.00175 -0.00151 2.62361 R4 5.44851 -0.00043 0.00000 -0.02201 -0.02240 5.42611 R5 5.06147 -0.00012 0.00000 -0.00890 -0.00927 5.05221 R6 5.24538 -0.00010 0.00000 -0.00111 -0.00102 5.24436 R7 5.26655 0.00003 0.00000 -0.06261 -0.06249 5.20407 R8 2.03456 -0.00025 0.00000 -0.00502 -0.00485 2.02970 R9 2.02827 0.00029 0.00000 0.00462 0.00524 2.03352 R10 5.06812 -0.00029 0.00000 -0.01402 -0.01449 5.05363 R11 3.82149 -0.00011 0.00000 -0.00269 -0.00271 3.81878 R12 4.64239 0.00001 0.00000 0.01656 0.01654 4.65893 R13 4.52594 -0.00013 0.00000 -0.00816 -0.00815 4.51779 R14 4.66014 -0.00019 0.00000 -0.04697 -0.04691 4.61322 R15 5.25686 -0.00017 0.00000 -0.00721 -0.00715 5.24970 R16 4.51074 0.00013 0.00000 0.04022 0.04020 4.55094 R17 2.03384 -0.00011 0.00000 -0.00140 -0.00127 2.03257 R18 2.02989 0.00003 0.00000 -0.00036 -0.00022 2.02967 R19 3.83011 0.00006 0.00000 -0.00924 -0.00932 3.82078 R20 4.64807 0.00015 0.00000 0.00784 0.00783 4.65589 R21 4.53970 -0.00010 0.00000 -0.03193 -0.03191 4.50779 R22 4.65665 -0.00009 0.00000 -0.02722 -0.02715 4.62950 R23 4.52813 -0.00003 0.00000 -0.00884 -0.00886 4.51927 R24 2.03323 -0.00020 0.00000 -0.00039 -0.00039 2.03284 R25 2.62361 -0.00005 0.00000 0.00182 0.00193 2.62554 R26 2.62962 -0.00060 0.00000 -0.01561 -0.01546 2.61416 R27 2.03294 0.00005 0.00000 0.00030 0.00044 2.03338 R28 2.03010 -0.00005 0.00000 0.00243 0.00263 2.03274 R29 2.03229 0.00038 0.00000 0.00242 0.00252 2.03481 R30 2.02976 0.00008 0.00000 -0.00024 -0.00011 2.02965 A1 2.06489 -0.00019 0.00000 -0.00907 -0.00937 2.05552 A2 2.06225 0.00001 0.00000 -0.00413 -0.00427 2.05798 A3 2.14903 -0.00011 0.00000 -0.05457 -0.05480 2.09423 A4 1.91365 -0.00006 0.00000 -0.03313 -0.03313 1.88052 A5 1.51957 -0.00007 0.00000 -0.03537 -0.03475 1.48482 A6 1.52931 -0.00005 0.00000 -0.05793 -0.05820 1.47110 A7 2.10463 0.00015 0.00000 0.00163 0.00137 2.10600 A8 1.67935 0.00006 0.00000 0.00475 0.00437 1.68372 A9 1.86093 0.00005 0.00000 0.01901 0.01858 1.87951 A10 1.17722 0.00007 0.00000 0.01246 0.01243 1.18965 A11 1.86469 -0.00002 0.00000 0.01004 0.01001 1.87470 A12 0.76932 0.00003 0.00000 0.00301 0.00312 0.77244 A13 0.76916 -0.00009 0.00000 0.00131 0.00137 0.77053 A14 1.03278 -0.00004 0.00000 0.00936 0.00940 1.04218 A15 0.94961 0.00001 0.00000 0.01414 0.01418 0.96379 A16 2.07040 0.00026 0.00000 0.02453 0.02454 2.09494 A17 2.08228 -0.00050 0.00000 -0.02538 -0.02536 2.05692 A18 1.78011 0.00001 0.00000 -0.01288 -0.01283 1.76727 A19 2.22447 0.00012 0.00000 -0.01389 -0.01425 2.21023 A20 1.98381 0.00018 0.00000 0.00902 0.00912 1.99293 A21 2.29482 -0.00008 0.00000 -0.02618 -0.02627 2.26855 A22 1.53339 -0.00026 0.00000 -0.04137 -0.04122 1.49218 A23 1.49645 0.00004 0.00000 -0.00951 -0.00896 1.48749 A24 1.42188 0.00029 0.00000 0.04513 0.04532 1.46719 A25 2.13205 0.00010 0.00000 0.02838 0.02769 2.15974 A26 0.84983 0.00015 0.00000 0.00186 0.00194 0.85177 A27 0.85856 -0.00010 0.00000 -0.00320 -0.00309 0.85548 A28 0.76153 -0.00003 0.00000 -0.00362 -0.00363 0.75790 A29 2.07857 0.00004 0.00000 -0.00149 -0.00132 2.07725 A30 2.07689 -0.00004 0.00000 0.00384 0.00389 2.08078 A31 2.21859 0.00005 0.00000 -0.00188 -0.00242 2.21617 A32 1.98528 0.00002 0.00000 0.00384 0.00364 1.98892 A33 1.51564 -0.00004 0.00000 0.00538 0.00544 1.52108 A34 1.50123 -0.00006 0.00000 -0.02821 -0.02809 1.47314 A35 1.43901 -0.00005 0.00000 -0.01361 -0.01333 1.42568 A36 2.13762 -0.00006 0.00000 0.00216 0.00173 2.13935 A37 0.75868 -0.00001 0.00000 0.00264 0.00264 0.76132 A38 0.77095 -0.00004 0.00000 -0.00372 -0.00363 0.76731 A39 2.12779 -0.00003 0.00000 0.04487 0.04479 2.17258 A40 1.17976 0.00012 0.00000 -0.00370 -0.00355 1.17620 A41 1.90651 -0.00001 0.00000 0.02544 0.02543 1.93194 A42 1.67756 0.00012 0.00000 0.00517 0.00484 1.68240 A43 1.51285 -0.00008 0.00000 0.02454 0.02540 1.53825 A44 1.87180 0.00000 0.00000 -0.01644 -0.01714 1.85466 A45 2.06369 -0.00006 0.00000 -0.00099 -0.00123 2.06246 A46 2.06659 -0.00019 0.00000 -0.00444 -0.00470 2.06190 A47 2.09664 0.00027 0.00000 0.01640 0.01624 2.11288 A48 0.85079 -0.00008 0.00000 0.00202 0.00217 0.85296 A49 0.85891 -0.00008 0.00000 0.00230 0.00244 0.86135 A50 2.28438 -0.00005 0.00000 0.00982 0.00955 2.29393 A51 1.77392 -0.00013 0.00000 0.01016 0.00997 1.78389 A52 0.75867 0.00000 0.00000 0.00393 0.00393 0.76260 A53 2.21744 -0.00015 0.00000 0.01310 0.01246 2.22990 A54 1.51168 0.00004 0.00000 0.02188 0.02199 1.53367 A55 1.44650 -0.00008 0.00000 -0.03053 -0.03038 1.41613 A56 1.57115 -0.00009 0.00000 0.02487 0.02481 1.59596 A57 1.49515 0.00003 0.00000 -0.00602 -0.00577 1.48939 A58 2.14591 -0.00006 0.00000 -0.01630 -0.01661 2.12931 A59 2.07986 0.00012 0.00000 -0.00567 -0.00560 2.07427 A60 2.07363 0.00001 0.00000 0.00146 0.00158 2.07521 A61 1.98629 -0.00003 0.00000 0.00104 0.00092 1.98722 A62 0.75915 0.00006 0.00000 0.00364 0.00359 0.76273 A63 2.22191 0.00006 0.00000 0.00612 0.00553 2.22744 A64 1.52526 -0.00028 0.00000 -0.01206 -0.01214 1.51311 A65 1.43393 0.00001 0.00000 0.00797 0.00851 1.44244 A66 1.48312 0.00022 0.00000 0.03505 0.03526 1.51838 A67 2.14221 0.00003 0.00000 -0.00379 -0.00446 2.13776 A68 2.07143 0.00062 0.00000 0.01590 0.01601 2.08744 A69 2.07465 -0.00014 0.00000 -0.00813 -0.00808 2.06657 A70 1.99169 -0.00051 0.00000 -0.01212 -0.01221 1.97949 A71 1.27769 -0.00008 0.00000 0.01344 0.01343 1.29112 D1 -0.30822 -0.00004 0.00000 -0.03603 -0.03577 -0.34399 D2 -2.85944 0.00001 0.00000 -0.05399 -0.05395 -2.91339 D3 1.60807 0.00012 0.00000 -0.06496 -0.06501 1.54306 D4 1.63559 -0.00006 0.00000 -0.08663 -0.08639 1.54920 D5 -3.10468 0.00006 0.00000 0.00231 0.00263 -3.10205 D6 0.62729 0.00010 0.00000 -0.01566 -0.01555 0.61173 D7 -1.18839 0.00022 0.00000 -0.02663 -0.02661 -1.21500 D8 -1.16087 0.00004 0.00000 -0.04829 -0.04799 -1.20885 D9 -2.33775 0.00007 0.00000 0.00414 0.00444 -2.33331 D10 1.39422 0.00012 0.00000 -0.01383 -0.01375 1.38047 D11 -0.42145 0.00023 0.00000 -0.02480 -0.02481 -0.44626 D12 -0.39393 0.00005 0.00000 -0.04646 -0.04618 -0.44012 D13 -1.97931 0.00008 0.00000 -0.00159 -0.00160 -1.98091 D14 1.75265 0.00013 0.00000 -0.01956 -0.01979 1.73287 D15 -0.06302 0.00024 0.00000 -0.03053 -0.03085 -0.09387 D16 -0.03550 0.00006 0.00000 -0.05219 -0.05222 -0.08772 D17 0.30717 0.00008 0.00000 0.03059 0.03060 0.33777 D18 2.86666 0.00014 0.00000 0.04332 0.04345 2.91011 D19 -1.61262 0.00006 0.00000 0.02553 0.02573 -1.58689 D20 3.10414 -0.00005 0.00000 -0.00864 -0.00884 3.09530 D21 -0.61956 0.00001 0.00000 0.00409 0.00401 -0.61555 D22 1.18435 -0.00007 0.00000 -0.01371 -0.01371 1.17064 D23 2.34358 -0.00002 0.00000 -0.02655 -0.02666 2.31692 D24 -1.38012 0.00004 0.00000 -0.01382 -0.01381 -1.39393 D25 0.42379 -0.00004 0.00000 -0.03161 -0.03153 0.39226 D26 1.99106 0.00002 0.00000 -0.03420 -0.03436 1.95669 D27 -1.73264 0.00008 0.00000 -0.02147 -0.02151 -1.75416 D28 0.07126 0.00000 0.00000 -0.03927 -0.03923 0.03203 D29 -2.41620 -0.00008 0.00000 -0.01349 -0.01395 -2.43015 D30 3.12769 0.00011 0.00000 0.03188 0.03170 -3.12380 D31 -1.22771 -0.00005 0.00000 0.01535 0.01497 -1.21274 D32 1.95017 -0.00016 0.00000 -0.02652 -0.02658 1.92358 D33 1.21087 0.00003 0.00000 0.01885 0.01907 1.22994 D34 3.13866 -0.00012 0.00000 0.00232 0.00234 3.14099 D35 -3.12081 -0.00023 0.00000 -0.05547 -0.05543 3.10695 D36 2.42308 -0.00004 0.00000 -0.01010 -0.00978 2.41330 D37 -1.93232 -0.00020 0.00000 -0.02663 -0.02651 -1.95883 D38 -1.68653 -0.00015 0.00000 -0.03538 -0.03541 -1.72194 D39 -2.42583 0.00004 0.00000 0.00999 0.01024 -2.41559 D40 -0.49804 -0.00012 0.00000 -0.00654 -0.00649 -0.50453 D41 1.43163 0.00007 0.00000 0.01706 0.01726 1.44889 D42 2.45762 0.00014 0.00000 0.02048 0.02054 2.47817 D43 1.96066 0.00013 0.00000 0.06808 0.06821 2.02887 D44 -2.70387 -0.00014 0.00000 -0.00276 -0.00260 -2.70647 D45 -1.67787 -0.00006 0.00000 0.00067 0.00068 -1.67719 D46 -2.17484 -0.00008 0.00000 0.04827 0.04836 -2.12649 D47 2.73496 0.00003 0.00000 -0.02842 -0.02829 2.70666 D48 -2.52223 0.00010 0.00000 -0.02499 -0.02501 -2.54724 D49 -3.01920 0.00009 0.00000 0.02261 0.02266 -2.99654 D50 -3.09387 0.00002 0.00000 -0.00867 -0.00859 -3.10246 D51 1.11683 0.00003 0.00000 0.01316 0.01319 1.13002 D52 0.64057 0.00002 0.00000 0.00046 0.00043 0.64101 D53 1.18882 0.00005 0.00000 -0.00480 -0.00482 1.18401 D54 1.65183 0.00007 0.00000 -0.00632 -0.00629 1.64554 D55 -2.00590 0.00020 0.00000 0.06881 0.06860 -1.93731 D56 2.13436 0.00021 0.00000 0.05845 0.05820 2.19256 D57 -1.43883 0.00005 0.00000 0.01684 0.01680 -1.42203 D58 2.70143 0.00006 0.00000 0.00648 0.00640 2.70783 D59 -2.46950 0.00011 0.00000 0.02123 0.02132 -2.44818 D60 1.67077 0.00012 0.00000 0.01088 0.01092 1.68168 D61 -0.91475 0.00017 0.00000 0.03675 0.03662 -0.87813 D62 2.04109 -0.00005 0.00000 -0.03207 -0.03205 2.00904 D63 0.44365 -0.00007 0.00000 -0.03079 -0.03096 0.41269 D64 0.43173 -0.00012 0.00000 -0.05348 -0.05391 0.37782 D65 0.86147 -0.00004 0.00000 -0.02188 -0.02221 0.83926 D66 2.34581 -0.00006 0.00000 -0.01457 -0.01485 2.33096 D67 -1.37930 0.00010 0.00000 -0.02007 -0.02021 -1.39951 D68 0.09315 -0.00023 0.00000 -0.04468 -0.04418 0.04897 D69 0.08124 -0.00028 0.00000 -0.06738 -0.06713 0.01410 D70 0.51098 -0.00020 0.00000 -0.03577 -0.03544 0.47554 D71 1.99532 -0.00022 0.00000 -0.02847 -0.02807 1.96724 D72 -1.72979 -0.00006 0.00000 -0.03396 -0.03343 -1.76323 D73 -1.57570 -0.00012 0.00000 -0.06420 -0.06417 -1.63988 D74 -1.58762 -0.00017 0.00000 -0.08690 -0.08713 -1.67475 D75 -1.15788 -0.00009 0.00000 -0.05529 -0.05543 -1.21331 D76 0.32646 -0.00011 0.00000 -0.04799 -0.04806 0.27839 D77 2.88453 0.00005 0.00000 -0.05348 -0.05343 2.83111 D78 1.20640 -0.00010 0.00000 -0.03146 -0.03164 1.17475 D79 1.19448 -0.00014 0.00000 -0.05416 -0.05459 1.13988 D80 1.62422 -0.00007 0.00000 -0.02256 -0.02290 1.60132 D81 3.10856 -0.00009 0.00000 -0.01525 -0.01553 3.09303 D82 -0.61655 0.00007 0.00000 -0.02074 -0.02089 -0.63744 D83 -0.40274 0.00014 0.00000 -0.02490 -0.02535 -0.42809 D84 -2.33287 -0.00013 0.00000 -0.02800 -0.02802 -2.36090 D85 1.39418 0.00008 0.00000 -0.01613 -0.01621 1.37796 D86 1.60933 0.00019 0.00000 0.02629 0.02575 1.63508 D87 -0.32080 -0.00008 0.00000 0.02319 0.02307 -0.29772 D88 -2.87694 0.00012 0.00000 0.03506 0.03488 -2.84205 D89 -1.17218 0.00014 0.00000 -0.00721 -0.00747 -1.17966 D90 -3.10231 -0.00013 0.00000 -0.01030 -0.01015 -3.11246 D91 0.62474 0.00007 0.00000 0.00157 0.00166 0.62640 D92 0.85395 0.00003 0.00000 0.01312 0.01281 0.86676 D93 0.56706 -0.00010 0.00000 -0.02944 -0.02941 0.53765 D94 -1.38901 -0.00002 0.00000 0.00334 0.00346 -1.38555 D95 2.31251 -0.00018 0.00000 0.00571 0.00552 2.31803 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.092056 0.001800 NO RMS Displacement 0.019386 0.001200 NO Predicted change in Energy=-1.771221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007110 -2.477609 -0.426164 2 1 0 -0.042210 -3.080663 0.464506 3 6 0 -1.183551 -1.870995 -0.843134 4 1 0 -2.130871 -2.241046 -0.497763 5 1 0 -1.208897 -1.450691 -1.833424 6 6 0 1.226060 -1.981404 -0.826921 7 1 0 2.121596 -2.445618 -0.453542 8 1 0 1.328737 -1.564806 -1.811554 9 6 0 0.111574 0.383775 -0.218339 10 1 0 0.133217 1.055024 -1.058667 11 6 0 1.300588 -0.222598 0.167571 12 1 0 2.230107 0.178537 -0.196986 13 1 0 1.368784 -0.654612 1.150322 14 6 0 -1.111508 -0.127842 0.176620 15 1 0 -2.019058 0.345091 -0.158242 16 1 0 -1.192041 -0.560486 1.156367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076197 0.000000 3 C 1.387753 2.115627 0.000000 4 H 2.138095 2.448147 1.074073 0.000000 5 H 2.116420 3.049336 1.076091 1.805183 0.000000 6 C 1.388356 2.117702 2.412194 3.383008 2.687698 7 H 2.129122 2.434779 3.377272 4.257614 3.739804 8 H 2.130024 3.059047 2.709830 3.761945 2.540293 9 C 2.871375 3.534439 2.674267 3.463571 2.778023 10 H 3.591552 4.410753 3.215885 4.037918 2.946206 11 C 2.673512 3.171721 3.147965 4.036299 3.436526 12 H 3.480341 4.027826 4.033751 4.996297 4.142350 13 H 2.775195 2.889113 3.459460 4.180973 4.022551 14 C 2.665417 3.153637 2.020809 2.441213 2.408255 15 H 3.476687 4.003940 2.465397 2.610724 2.586006 16 H 2.753874 2.855183 2.390712 2.538075 3.119550 6 7 8 9 10 6 C 0.000000 7 H 1.075588 0.000000 8 H 1.074057 1.802401 0.000000 9 C 2.684498 3.478646 2.795852 0.000000 10 H 3.235415 4.071157 2.976511 1.075730 0.000000 11 C 2.021872 2.449827 2.391495 1.389378 2.121022 12 H 2.463793 2.638899 2.541366 2.128559 2.430570 13 H 2.385422 2.519287 3.098832 2.128863 3.054359 14 C 3.147540 4.027673 3.460129 1.383356 2.115289 15 H 4.048519 5.002027 4.193910 2.131831 2.438660 16 H 3.435061 4.138323 4.021384 2.116803 3.045087 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.075679 1.803123 0.000000 14 C 2.413973 3.376365 2.716142 0.000000 15 H 3.383560 4.252605 3.766858 1.076776 0.000000 16 H 2.702792 3.753507 2.562561 1.074044 1.797839 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 -1.406346 -0.024049 -0.282400 2 1 0 -1.753763 -0.037519 -1.300889 3 6 0 -0.961712 -1.219245 0.265017 4 1 0 -1.251796 -2.153966 -0.177455 5 1 0 -0.818347 -1.261579 1.330674 6 6 0 -1.001876 1.192570 0.250308 7 1 0 -1.327933 2.102744 -0.221031 8 1 0 -0.857295 1.278340 1.311127 9 6 0 1.410569 0.015229 0.272796 10 1 0 1.836675 0.013595 1.260534 11 6 0 0.958296 1.222824 -0.244441 12 1 0 1.272833 2.138778 0.224508 13 1 0 0.802754 1.308280 -1.305379 14 6 0 0.989967 -1.190902 -0.258255 15 1 0 1.334283 -2.113130 0.178080 16 1 0 0.829196 -1.254111 -1.318315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909070 4.0431759 2.4740102 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9070043100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619018741 A.U. after 12 cycles Convg = 0.9308D-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 -0.000832325 -0.001348735 0.002771047 2 1 0.000381800 -0.001495149 -0.000863481 3 6 0.002095081 0.002634639 -0.003123053 4 1 -0.000273312 -0.001595477 0.000320462 5 1 -0.001698125 0.000285982 0.001325909 6 6 0.000203171 0.001575096 0.000343913 7 1 0.000132317 -0.000260688 -0.000251916 8 1 -0.000371663 -0.000782149 -0.000491469 9 6 0.004107813 0.004956363 -0.002719241 10 1 0.000263670 -0.001050461 -0.001182207 11 6 -0.000758162 -0.000774021 0.001818140 12 1 0.000030072 0.000033709 0.000276718 13 1 0.000008031 0.000353100 -0.000942833 14 6 -0.003777461 -0.001522063 0.003453173 15 1 0.001109914 0.000088536 -0.000810049 16 1 -0.000620821 -0.001098683 0.000074888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004956363 RMS 0.001674624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002997367 RMS 0.000404574 Search for a saddle point. Step number 24 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 13 14 15 16 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03183 0.00253 0.00353 0.00645 0.00999 Eigenvalues --- 0.01034 0.01085 0.01232 0.01344 0.01435 Eigenvalues --- 0.01511 0.01661 0.01741 0.01776 0.01923 Eigenvalues --- 0.01993 0.02129 0.02359 0.02802 0.03663 Eigenvalues --- 0.04108 0.04191 0.04854 0.05582 0.06163 Eigenvalues --- 0.06951 0.08044 0.08605 0.17716 0.18112 Eigenvalues --- 0.20863 0.21952 0.24696 0.26370 0.27020 Eigenvalues --- 0.28372 0.30262 0.31179 0.32272 0.36619 Eigenvalues --- 0.39151 0.39235 Eigenvectors required to have negative eigenvalues: R19 R11 R20 R22 R23 1 -0.33427 0.27759 -0.21271 -0.17208 -0.15492 R3 R14 D5 R21 D17 1 0.14922 0.14846 0.14757 -0.14494 0.13944 RFO step: Lambda0=6.701481747D-06 Lambda=-5.80724351D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01158718 RMS(Int)= 0.00018942 Iteration 2 RMS(Cart)= 0.00015234 RMS(Int)= 0.00008373 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03372 0.00011 0.00000 -0.00056 -0.00056 2.03316 R2 2.62247 0.00017 0.00000 0.00292 0.00299 2.62546 R3 2.62361 -0.00016 0.00000 0.00153 0.00160 2.62522 R4 5.42611 0.00097 0.00000 0.01498 0.01486 5.44098 R5 5.05221 0.00035 0.00000 0.00790 0.00780 5.06001 R6 5.24436 0.00020 0.00000 0.00610 0.00614 5.25050 R7 5.20407 0.00036 0.00000 0.03662 0.03670 5.24077 R8 2.02970 0.00099 0.00000 0.00355 0.00360 2.03331 R9 2.03352 -0.00042 0.00000 -0.00367 -0.00344 2.03008 R10 5.05363 0.00063 0.00000 0.00389 0.00372 5.05735 R11 3.81878 -0.00029 0.00000 0.00016 0.00015 3.81893 R12 4.65893 -0.00018 0.00000 -0.01300 -0.01303 4.64589 R13 4.51779 0.00009 0.00000 0.00126 0.00126 4.51905 R14 4.61322 0.00001 0.00000 0.02822 0.02825 4.64148 R15 5.24970 0.00037 0.00000 -0.00531 -0.00531 5.24439 R16 4.55094 -0.00046 0.00000 -0.02700 -0.02702 4.52392 R17 2.03257 0.00008 0.00000 0.00075 0.00080 2.03337 R18 2.02967 -0.00007 0.00000 0.00029 0.00034 2.03002 R19 3.82078 -0.00007 0.00000 -0.00304 -0.00306 3.81772 R20 4.65589 -0.00009 0.00000 -0.01045 -0.01046 4.64543 R21 4.50779 -0.00025 0.00000 0.00950 0.00949 4.51729 R22 4.62950 0.00008 0.00000 0.01335 0.01334 4.64284 R23 4.51927 0.00017 0.00000 0.00195 0.00198 4.52125 R24 2.03284 0.00027 0.00000 0.00019 0.00019 2.03303 R25 2.62554 -0.00003 0.00000 0.00003 0.00003 2.62557 R26 2.61416 0.00300 0.00000 0.01123 0.01129 2.62545 R27 2.03338 -0.00001 0.00000 -0.00007 -0.00003 2.03335 R28 2.03274 -0.00048 0.00000 -0.00302 -0.00296 2.02977 R29 2.03481 -0.00055 0.00000 -0.00152 -0.00148 2.03334 R30 2.02965 0.00020 0.00000 0.00012 0.00016 2.02981 A1 2.05552 0.00042 0.00000 0.00716 0.00701 2.06252 A2 2.05798 0.00005 0.00000 0.00506 0.00501 2.06299 A3 2.09423 0.00054 0.00000 0.04086 0.04076 2.13499 A4 1.88052 0.00035 0.00000 0.02859 0.02855 1.90908 A5 1.48482 0.00046 0.00000 0.02981 0.02999 1.51481 A6 1.47110 0.00018 0.00000 0.04012 0.03999 1.51109 A7 2.10600 -0.00037 0.00000 -0.00330 -0.00341 2.10258 A8 1.68372 -0.00018 0.00000 -0.00472 -0.00484 1.67888 A9 1.87951 -0.00018 0.00000 -0.01198 -0.01209 1.86742 A10 1.18965 -0.00032 0.00000 -0.00991 -0.00989 1.17976 A11 1.87470 0.00026 0.00000 -0.00760 -0.00761 1.86710 A12 0.77244 -0.00012 0.00000 -0.00211 -0.00209 0.77035 A13 0.77053 0.00056 0.00000 0.00061 0.00062 0.77115 A14 1.04218 0.00042 0.00000 -0.00337 -0.00337 1.03881 A15 0.96379 0.00030 0.00000 -0.00566 -0.00566 0.95813 A16 2.09494 -0.00072 0.00000 -0.01641 -0.01645 2.07849 A17 2.05692 0.00103 0.00000 0.01684 0.01683 2.07375 A18 1.76727 0.00028 0.00000 0.00920 0.00925 1.77652 A19 2.21023 0.00015 0.00000 0.01074 0.01067 2.22089 A20 1.99293 -0.00037 0.00000 -0.00620 -0.00613 1.98680 A21 2.26855 0.00049 0.00000 0.01785 0.01786 2.28642 A22 1.49218 0.00041 0.00000 0.02454 0.02460 1.51678 A23 1.48749 -0.00032 0.00000 0.00508 0.00529 1.49278 A24 1.46719 -0.00060 0.00000 -0.02818 -0.02812 1.43907 A25 2.15974 0.00001 0.00000 -0.01664 -0.01692 2.14282 A26 0.85177 0.00015 0.00000 -0.00012 -0.00010 0.85167 A27 0.85548 0.00068 0.00000 0.00439 0.00443 0.85991 A28 0.75790 0.00019 0.00000 0.00248 0.00248 0.76038 A29 2.07725 -0.00022 0.00000 -0.00016 -0.00018 2.07707 A30 2.08078 -0.00034 0.00000 -0.00742 -0.00743 2.07335 A31 2.21617 0.00027 0.00000 0.00685 0.00673 2.22290 A32 1.98892 0.00031 0.00000 -0.00171 -0.00182 1.98709 A33 1.52108 0.00006 0.00000 0.00023 0.00023 1.52131 A34 1.47314 0.00012 0.00000 0.01786 0.01790 1.49104 A35 1.42568 0.00026 0.00000 0.00942 0.00951 1.43520 A36 2.13935 0.00010 0.00000 0.00233 0.00221 2.14157 A37 0.76132 -0.00006 0.00000 -0.00061 -0.00060 0.76072 A38 0.76731 0.00010 0.00000 0.00305 0.00307 0.77038 A39 2.17258 -0.00013 0.00000 -0.03074 -0.03077 2.14182 A40 1.17620 -0.00029 0.00000 0.00220 0.00226 1.17846 A41 1.93194 -0.00014 0.00000 -0.02054 -0.02055 1.91139 A42 1.68240 -0.00024 0.00000 -0.00239 -0.00247 1.67992 A43 1.53825 -0.00006 0.00000 -0.02166 -0.02136 1.51689 A44 1.85466 0.00012 0.00000 0.01077 0.01058 1.86523 A45 2.06246 0.00026 0.00000 0.00125 0.00109 2.06355 A46 2.06190 0.00030 0.00000 0.00094 0.00082 2.06271 A47 2.11288 -0.00064 0.00000 -0.00915 -0.00918 2.10370 A48 0.85296 -0.00012 0.00000 -0.00148 -0.00144 0.85151 A49 0.86135 -0.00019 0.00000 -0.00272 -0.00269 0.85866 A50 2.29393 -0.00012 0.00000 -0.00522 -0.00528 2.28864 A51 1.78389 0.00004 0.00000 -0.00511 -0.00514 1.77875 A52 0.76260 0.00006 0.00000 -0.00166 -0.00167 0.76093 A53 2.22990 0.00006 0.00000 -0.00633 -0.00651 2.22339 A54 1.53367 0.00000 0.00000 -0.01114 -0.01111 1.52256 A55 1.41613 0.00005 0.00000 0.01628 0.01633 1.43246 A56 1.59596 -0.00021 0.00000 -0.01412 -0.01411 1.58184 A57 1.48939 0.00014 0.00000 0.00377 0.00384 1.49322 A58 2.12931 0.00003 0.00000 0.00962 0.00952 2.13883 A59 2.07427 -0.00032 0.00000 0.00184 0.00185 2.07611 A60 2.07521 0.00024 0.00000 0.00026 0.00028 2.07550 A61 1.98722 0.00004 0.00000 -0.00098 -0.00099 1.98622 A62 0.76273 0.00005 0.00000 -0.00195 -0.00197 0.76077 A63 2.22744 -0.00034 0.00000 -0.00549 -0.00568 2.22175 A64 1.51311 0.00060 0.00000 0.00582 0.00578 1.51889 A65 1.44244 -0.00013 0.00000 -0.00703 -0.00683 1.43561 A66 1.51838 -0.00044 0.00000 -0.02231 -0.02225 1.49613 A67 2.13776 0.00005 0.00000 0.00194 0.00168 2.13944 A68 2.08744 -0.00114 0.00000 -0.01022 -0.01023 2.07721 A69 2.06657 0.00037 0.00000 0.00958 0.00961 2.07618 A70 1.97949 0.00095 0.00000 0.00615 0.00612 1.98560 A71 1.29112 0.00003 0.00000 -0.00682 -0.00682 1.28431 D1 -0.34399 0.00008 0.00000 0.02564 0.02576 -0.31823 D2 -2.91339 0.00030 0.00000 0.03824 0.03830 -2.87510 D3 1.54306 -0.00024 0.00000 0.04449 0.04446 1.58752 D4 1.54920 0.00013 0.00000 0.05593 0.05602 1.60523 D5 -3.10205 -0.00022 0.00000 -0.00126 -0.00114 -3.10319 D6 0.61173 0.00001 0.00000 0.01135 0.01139 0.62313 D7 -1.21500 -0.00054 0.00000 0.01760 0.01756 -1.19744 D8 -1.20885 -0.00017 0.00000 0.02904 0.02912 -1.17973 D9 -2.33331 -0.00037 0.00000 -0.00787 -0.00775 -2.34106 D10 1.38047 -0.00015 0.00000 0.00474 0.00479 1.38526 D11 -0.44626 -0.00069 0.00000 0.01098 0.01095 -0.43531 D12 -0.44012 -0.00032 0.00000 0.02243 0.02251 -0.41760 D13 -1.98091 -0.00052 0.00000 -0.00564 -0.00560 -1.98651 D14 1.73287 -0.00029 0.00000 0.00697 0.00694 1.73981 D15 -0.09387 -0.00084 0.00000 0.01321 0.01311 -0.08076 D16 -0.08772 -0.00047 0.00000 0.02466 0.02467 -0.06305 D17 0.33777 -0.00022 0.00000 -0.02035 -0.02035 0.31742 D18 2.91011 -0.00061 0.00000 -0.03858 -0.03852 2.87158 D19 -1.58689 -0.00033 0.00000 -0.02648 -0.02640 -1.61329 D20 3.09530 0.00015 0.00000 0.00703 0.00699 3.10229 D21 -0.61555 -0.00024 0.00000 -0.01121 -0.01119 -0.62674 D22 1.17064 0.00004 0.00000 0.00089 0.00094 1.17158 D23 2.31692 0.00026 0.00000 0.02161 0.02160 2.33852 D24 -1.39393 -0.00013 0.00000 0.00337 0.00342 -1.39051 D25 0.39226 0.00015 0.00000 0.01548 0.01555 0.40781 D26 1.95669 0.00015 0.00000 0.02463 0.02457 1.98126 D27 -1.75416 -0.00024 0.00000 0.00639 0.00639 -1.74776 D28 0.03203 0.00004 0.00000 0.01850 0.01852 0.05055 D29 -2.43015 0.00020 0.00000 0.01015 0.01002 -2.42013 D30 -3.12380 -0.00018 0.00000 -0.01301 -0.01307 -3.13686 D31 -1.21274 0.00004 0.00000 -0.00447 -0.00458 -1.21732 D32 1.92358 0.00041 0.00000 0.01747 0.01749 1.94108 D33 1.22994 0.00002 0.00000 -0.00568 -0.00559 1.22434 D34 3.14099 0.00025 0.00000 0.00285 0.00289 -3.13930 D35 3.10695 0.00048 0.00000 0.02918 0.02919 3.13613 D36 2.41330 0.00009 0.00000 0.00602 0.00610 2.41940 D37 -1.95883 0.00032 0.00000 0.01456 0.01458 -1.94424 D38 -1.72194 0.00060 0.00000 0.02092 0.02090 -1.70104 D39 -2.41559 0.00021 0.00000 -0.00223 -0.00218 -2.41777 D40 -0.50453 0.00044 0.00000 0.00630 0.00630 -0.49823 D41 1.44889 -0.00033 0.00000 -0.01404 -0.01402 1.43487 D42 2.47817 -0.00009 0.00000 -0.01431 -0.01434 2.46383 D43 2.02887 -0.00036 0.00000 -0.03902 -0.03900 1.98987 D44 -2.70647 0.00016 0.00000 0.00125 0.00131 -2.70515 D45 -1.67719 0.00041 0.00000 0.00099 0.00100 -1.67619 D46 -2.12649 0.00014 0.00000 -0.02373 -0.02366 -2.15015 D47 2.70666 -0.00014 0.00000 0.01470 0.01472 2.72139 D48 -2.54724 0.00010 0.00000 0.01443 0.01441 -2.53283 D49 -2.99654 -0.00016 0.00000 -0.01028 -0.01025 -3.00679 D50 -3.10246 0.00000 0.00000 0.00710 0.00714 -3.09532 D51 1.13002 -0.00012 0.00000 -0.00992 -0.00988 1.12014 D52 0.64101 0.00009 0.00000 -0.00321 -0.00323 0.63777 D53 1.18401 -0.00015 0.00000 -0.00141 -0.00143 1.18257 D54 1.64554 -0.00042 0.00000 -0.00195 -0.00197 1.64357 D55 -1.93731 -0.00061 0.00000 -0.03865 -0.03866 -1.97597 D56 2.19256 -0.00072 0.00000 -0.03095 -0.03100 2.16156 D57 -1.42203 -0.00025 0.00000 -0.01109 -0.01107 -1.43311 D58 2.70783 -0.00036 0.00000 -0.00338 -0.00341 2.70442 D59 -2.44818 -0.00011 0.00000 -0.01247 -0.01241 -2.46059 D60 1.68168 -0.00022 0.00000 -0.00477 -0.00475 1.67694 D61 -0.87813 -0.00040 0.00000 -0.02095 -0.02097 -0.89911 D62 2.00904 0.00024 0.00000 0.01665 0.01662 2.02567 D63 0.41269 0.00009 0.00000 0.01538 0.01533 0.42802 D64 0.37782 0.00025 0.00000 0.02819 0.02806 0.40587 D65 0.83926 -0.00008 0.00000 0.01058 0.01046 0.84971 D66 2.33096 -0.00004 0.00000 0.00708 0.00700 2.33796 D67 -1.39951 -0.00008 0.00000 0.00879 0.00874 -1.39077 D68 0.04897 0.00040 0.00000 0.02208 0.02224 0.07122 D69 0.01410 0.00056 0.00000 0.03488 0.03497 0.04907 D70 0.47554 0.00024 0.00000 0.01727 0.01737 0.49291 D71 1.96724 0.00028 0.00000 0.01377 0.01391 1.98116 D72 -1.76323 0.00024 0.00000 0.01549 0.01566 -1.74757 D73 -1.63988 0.00031 0.00000 0.04121 0.04122 -1.59866 D74 -1.67475 0.00047 0.00000 0.05401 0.05395 -1.62080 D75 -1.21331 0.00014 0.00000 0.03641 0.03635 -1.17696 D76 0.27839 0.00019 0.00000 0.03290 0.03289 0.31128 D77 2.83111 0.00014 0.00000 0.03462 0.03463 2.86574 D78 1.17475 0.00010 0.00000 0.01744 0.01737 1.19212 D79 1.13988 0.00026 0.00000 0.03024 0.03010 1.16998 D80 1.60132 -0.00007 0.00000 0.01263 0.01250 1.61382 D81 3.09303 -0.00002 0.00000 0.00913 0.00904 3.10207 D82 -0.63744 -0.00007 0.00000 0.01085 0.01078 -0.62666 D83 -0.42809 -0.00015 0.00000 0.01258 0.01241 -0.41568 D84 -2.36090 0.00040 0.00000 0.01913 0.01907 -2.34182 D85 1.37796 -0.00025 0.00000 0.00706 0.00701 1.38497 D86 1.63508 -0.00046 0.00000 -0.02208 -0.02225 1.61282 D87 -0.29772 0.00009 0.00000 -0.01553 -0.01560 -0.31332 D88 -2.84205 -0.00056 0.00000 -0.02760 -0.02766 -2.86971 D89 -1.17966 -0.00025 0.00000 0.00163 0.00153 -1.17813 D90 -3.11246 0.00031 0.00000 0.00817 0.00819 -3.10427 D91 0.62640 -0.00035 0.00000 -0.00389 -0.00387 0.62253 D92 0.86676 -0.00001 0.00000 -0.00783 -0.00798 0.85878 D93 0.53765 0.00027 0.00000 0.01803 0.01801 0.55566 D94 -1.38555 0.00037 0.00000 0.00013 0.00015 -1.38540 D95 2.31803 0.00043 0.00000 -0.00570 -0.00582 2.31220 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.068706 0.001800 NO RMS Displacement 0.011575 0.001200 NO Predicted change in Energy=-3.032193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003545 -2.479750 -0.426744 2 1 0 -0.034125 -3.117021 0.439579 3 6 0 -1.182994 -1.868265 -0.833229 4 1 0 -2.122375 -2.258476 -0.482468 5 1 0 -1.231363 -1.438848 -1.816753 6 6 0 1.226701 -1.972287 -0.825323 7 1 0 2.125865 -2.442366 -0.467094 8 1 0 1.318724 -1.552059 -1.809664 9 6 0 0.117798 0.389759 -0.223715 10 1 0 0.144334 1.033068 -1.085611 11 6 0 1.299805 -0.220203 0.177810 12 1 0 2.235989 0.173578 -0.177542 13 1 0 1.355102 -0.648791 1.161155 14 6 0 -1.110985 -0.119661 0.177309 15 1 0 -2.011626 0.351161 -0.176157 16 1 0 -1.201888 -0.545780 1.159097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075901 0.000000 3 C 1.389333 2.121162 0.000000 4 H 2.131082 2.438864 1.075980 0.000000 5 H 2.126767 3.056252 1.074271 1.801669 0.000000 6 C 1.389204 2.121338 2.411952 3.378722 2.703621 7 H 2.130120 2.437780 3.378194 4.252246 3.754944 8 H 2.126376 3.055879 2.704072 3.755215 2.552608 9 C 2.879241 3.572191 2.676237 3.478287 2.775214 10 H 3.577131 4.425075 3.200505 4.041784 2.921897 11 C 2.677641 3.199914 3.146840 4.037554 3.445314 12 H 3.481058 4.045034 4.035901 5.000320 4.160464 13 H 2.778445 2.922804 3.450597 4.169584 4.022677 14 C 2.676065 3.195713 2.020888 2.456165 2.393957 15 H 3.479834 4.039545 2.458501 2.629886 2.550392 16 H 2.773293 2.914216 2.391377 2.544673 3.107109 6 7 8 9 10 6 C 0.000000 7 H 1.076011 0.000000 8 H 1.074238 1.801837 0.000000 9 C 2.677846 3.480301 2.779949 0.000000 10 H 3.204907 4.048169 2.930244 1.075833 0.000000 11 C 2.020253 2.456886 2.392542 1.389394 2.121800 12 H 2.458256 2.634223 2.546178 2.129694 2.436869 13 H 2.390445 2.542082 3.105316 2.127762 3.056562 14 C 3.146787 4.035767 3.450118 1.389330 2.121220 15 H 4.038142 5.000727 4.169151 2.130305 2.437266 16 H 3.445415 4.161186 4.022390 2.128138 3.056761 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074110 1.801211 0.000000 14 C 2.412886 3.378482 2.707309 0.000000 15 H 3.378953 4.251326 3.758080 1.075995 0.000000 16 H 2.706915 3.758068 2.559065 1.074127 1.800856 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 -1.412558 -0.001628 -0.278029 2 1 0 -1.801746 -0.003933 -1.281070 3 6 0 -0.976091 -1.206341 0.259008 4 1 0 -1.298017 -2.127948 -0.193471 5 1 0 -0.821146 -1.274467 1.319861 6 6 0 -0.978497 1.205607 0.254948 7 1 0 -1.302366 2.124286 -0.202147 8 1 0 -0.827043 1.278131 1.315980 9 6 0 1.412635 0.000265 0.277224 10 1 0 1.808643 -0.001715 1.277519 11 6 0 0.976441 1.207459 -0.254595 12 1 0 1.300481 2.125716 0.203208 13 1 0 0.822524 1.282474 -1.314970 14 6 0 0.977385 -1.205423 -0.258603 15 1 0 1.303157 -2.125599 0.194069 16 1 0 0.819626 -1.276586 -1.318697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905923 4.0331619 2.4713547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7514577537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619319322 A.U. after 12 cycles Convg = 0.6099D-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 -0.000323350 0.000080014 0.000264630 2 1 0.000010591 -0.000069300 -0.000074624 3 6 0.000121502 -0.000050027 -0.000044340 4 1 0.000065650 -0.000093231 0.000006530 5 1 -0.000093010 0.000032571 0.000038596 6 6 0.000064961 0.000071556 -0.000198103 7 1 -0.000001594 0.000035870 -0.000040672 8 1 0.000129929 0.000042345 0.000003028 9 6 -0.000173213 0.000090767 0.000339005 10 1 0.000036275 -0.000142676 -0.000086693 11 6 -0.000040119 -0.000052061 -0.000122744 12 1 0.000035720 -0.000050835 -0.000001402 13 1 -0.000076683 0.000009703 0.000103078 14 6 0.000083229 0.000064314 -0.000179362 15 1 0.000019020 -0.000004763 -0.000102886 16 1 0.000141092 0.000035753 0.000095958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339005 RMS 0.000112912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161394 RMS 0.000031088 Search for a saddle point. Step number 25 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 13 14 15 16 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03206 0.00251 0.00492 0.00651 0.00802 Eigenvalues --- 0.01042 0.01085 0.01239 0.01311 0.01430 Eigenvalues --- 0.01549 0.01587 0.01682 0.01785 0.01921 Eigenvalues --- 0.02022 0.02115 0.02361 0.02783 0.03669 Eigenvalues --- 0.04105 0.04165 0.04847 0.05619 0.06176 Eigenvalues --- 0.06993 0.08080 0.08696 0.17810 0.18197 Eigenvalues --- 0.20848 0.21930 0.24719 0.26384 0.27009 Eigenvalues --- 0.28537 0.30243 0.31195 0.32339 0.36624 Eigenvalues --- 0.39153 0.39238 Eigenvectors required to have negative eigenvalues: R19 R11 R20 R14 R22 1 -0.31315 0.29932 -0.19399 0.17321 -0.15166 R3 R16 R12 R21 R13 1 0.14848 0.14836 0.14337 -0.14149 0.14104 RFO step: Lambda0=2.695297829D-07 Lambda=-1.09386751D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264278 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 -0.00002 0.00000 -0.00014 -0.00014 2.03302 R2 2.62546 -0.00011 0.00000 -0.00087 -0.00087 2.62459 R3 2.62522 0.00016 0.00000 0.00038 0.00039 2.62560 R4 5.44098 -0.00002 0.00000 -0.00176 -0.00176 5.43921 R5 5.06001 0.00003 0.00000 -0.00060 -0.00060 5.05941 R6 5.25050 0.00000 0.00000 -0.00092 -0.00092 5.24958 R7 5.24077 -0.00006 0.00000 0.00876 0.00876 5.24952 R8 2.03331 -0.00004 0.00000 -0.00026 -0.00026 2.03305 R9 2.03008 0.00000 0.00000 -0.00008 -0.00007 2.03001 R10 5.05735 -0.00004 0.00000 0.00058 0.00057 5.05793 R11 3.81893 0.00001 0.00000 -0.00021 -0.00021 3.81872 R12 4.64589 -0.00001 0.00000 -0.00532 -0.00533 4.64057 R13 4.51905 0.00004 0.00000 0.00555 0.00556 4.52461 R14 4.64148 0.00004 0.00000 0.00443 0.00443 4.64591 R15 5.24439 0.00001 0.00000 0.00111 0.00110 5.24550 R16 4.52392 -0.00003 0.00000 -0.00525 -0.00525 4.51867 R17 2.03337 -0.00002 0.00000 -0.00021 -0.00021 2.03315 R18 2.03002 0.00001 0.00000 -0.00002 -0.00002 2.03000 R19 3.81772 -0.00001 0.00000 0.00362 0.00362 3.82134 R20 4.64543 -0.00003 0.00000 -0.00348 -0.00348 4.64195 R21 4.51729 0.00005 0.00000 0.00757 0.00757 4.52486 R22 4.64284 -0.00001 0.00000 0.00323 0.00323 4.64607 R23 4.52125 -0.00001 0.00000 -0.00082 -0.00082 4.52043 R24 2.03303 -0.00001 0.00000 0.00000 0.00000 2.03303 R25 2.62557 -0.00001 0.00000 -0.00071 -0.00071 2.62486 R26 2.62545 -0.00015 0.00000 -0.00131 -0.00131 2.62414 R27 2.03335 0.00003 0.00000 -0.00015 -0.00015 2.03320 R28 2.02977 0.00004 0.00000 0.00037 0.00037 2.03015 R29 2.03334 0.00001 0.00000 -0.00006 -0.00006 2.03328 R30 2.02981 0.00004 0.00000 0.00064 0.00065 2.03045 A1 2.06252 0.00002 0.00000 0.00023 0.00023 2.06275 A2 2.06299 0.00001 0.00000 -0.00081 -0.00082 2.06217 A3 2.13499 0.00001 0.00000 0.00425 0.00425 2.13923 A4 1.90908 0.00001 0.00000 0.00166 0.00166 1.91074 A5 1.51481 0.00000 0.00000 0.00165 0.00166 1.51647 A6 1.51109 0.00001 0.00000 0.00557 0.00557 1.51667 A7 2.10258 -0.00003 0.00000 0.00204 0.00204 2.10462 A8 1.67888 0.00000 0.00000 0.00086 0.00086 1.67974 A9 1.86742 0.00000 0.00000 -0.00137 -0.00138 1.86604 A10 1.17976 0.00000 0.00000 0.00035 0.00035 1.18011 A11 1.86710 -0.00003 0.00000 -0.00089 -0.00089 1.86621 A12 0.77035 -0.00001 0.00000 -0.00025 -0.00025 0.77010 A13 0.77115 -0.00002 0.00000 -0.00138 -0.00138 0.76977 A14 1.03881 -0.00003 0.00000 -0.00241 -0.00241 1.03639 A15 0.95813 -0.00004 0.00000 -0.00337 -0.00337 0.95475 A16 2.07849 -0.00005 0.00000 -0.00229 -0.00229 2.07621 A17 2.07375 0.00007 0.00000 0.00191 0.00191 2.07566 A18 1.77652 0.00000 0.00000 0.00088 0.00088 1.77740 A19 2.22089 0.00000 0.00000 0.00161 0.00160 2.22249 A20 1.98680 -0.00003 0.00000 -0.00008 -0.00008 1.98673 A21 2.28642 0.00000 0.00000 0.00231 0.00230 2.28872 A22 1.51678 0.00004 0.00000 0.00441 0.00441 1.52119 A23 1.49278 0.00002 0.00000 0.00185 0.00186 1.49465 A24 1.43907 -0.00005 0.00000 -0.00541 -0.00541 1.43366 A25 2.14282 -0.00002 0.00000 -0.00381 -0.00381 2.13901 A26 0.85167 -0.00003 0.00000 0.00019 0.00019 0.85186 A27 0.85991 -0.00003 0.00000 -0.00154 -0.00154 0.85837 A28 0.76038 0.00002 0.00000 0.00081 0.00081 0.76119 A29 2.07707 -0.00002 0.00000 0.00006 0.00006 2.07713 A30 2.07335 0.00008 0.00000 0.00339 0.00339 2.07674 A31 2.22290 -0.00002 0.00000 -0.00128 -0.00129 2.22161 A32 1.98709 -0.00005 0.00000 -0.00099 -0.00100 1.98610 A33 1.52131 0.00000 0.00000 -0.00144 -0.00144 1.51987 A34 1.49104 0.00002 0.00000 0.00206 0.00206 1.49310 A35 1.43520 -0.00003 0.00000 -0.00208 -0.00207 1.43313 A36 2.14157 0.00000 0.00000 -0.00306 -0.00306 2.13851 A37 0.76072 0.00002 0.00000 0.00009 0.00009 0.76081 A38 0.77038 0.00000 0.00000 0.00035 0.00035 0.77073 A39 2.14182 -0.00002 0.00000 -0.00756 -0.00756 2.13425 A40 1.17846 -0.00001 0.00000 0.00101 0.00101 1.17947 A41 1.91139 -0.00002 0.00000 -0.00449 -0.00449 1.90690 A42 1.67992 0.00000 0.00000 0.00035 0.00035 1.68027 A43 1.51689 -0.00002 0.00000 -0.00460 -0.00459 1.51230 A44 1.86523 0.00001 0.00000 0.00270 0.00269 1.86793 A45 2.06355 -0.00003 0.00000 -0.00148 -0.00148 2.06207 A46 2.06271 -0.00001 0.00000 -0.00018 -0.00018 2.06253 A47 2.10370 0.00002 0.00000 -0.00017 -0.00018 2.10352 A48 0.85151 0.00002 0.00000 -0.00012 -0.00012 0.85140 A49 0.85866 0.00005 0.00000 0.00112 0.00112 0.85978 A50 2.28864 0.00001 0.00000 -0.00354 -0.00354 2.28510 A51 1.77875 0.00001 0.00000 -0.00167 -0.00167 1.77708 A52 0.76093 -0.00001 0.00000 -0.00054 -0.00055 0.76039 A53 2.22339 0.00000 0.00000 -0.00199 -0.00200 2.22139 A54 1.52256 -0.00002 0.00000 -0.00469 -0.00469 1.51788 A55 1.43246 0.00003 0.00000 0.00395 0.00395 1.43641 A56 1.58184 0.00003 0.00000 -0.00204 -0.00203 1.57981 A57 1.49322 -0.00004 0.00000 -0.00336 -0.00336 1.48986 A58 2.13883 0.00002 0.00000 0.00282 0.00281 2.14164 A59 2.07611 0.00003 0.00000 0.00232 0.00232 2.07843 A60 2.07550 -0.00005 0.00000 -0.00168 -0.00168 2.07382 A61 1.98622 0.00002 0.00000 0.00122 0.00122 1.98744 A62 0.76077 -0.00002 0.00000 -0.00008 -0.00008 0.76069 A63 2.22175 0.00001 0.00000 -0.00002 -0.00004 2.22172 A64 1.51889 0.00001 0.00000 -0.00032 -0.00032 1.51857 A65 1.43561 0.00001 0.00000 0.00220 0.00221 1.43782 A66 1.49613 -0.00004 0.00000 -0.00555 -0.00555 1.49058 A67 2.13944 0.00001 0.00000 0.00364 0.00364 2.14307 A68 2.07721 -0.00001 0.00000 0.00052 0.00053 2.07774 A69 2.07618 -0.00004 0.00000 -0.00344 -0.00344 2.07274 A70 1.98560 0.00003 0.00000 0.00243 0.00243 1.98804 A71 1.28431 -0.00001 0.00000 -0.00357 -0.00358 1.28073 D1 -0.31823 0.00001 0.00000 0.00381 0.00381 -0.31442 D2 -2.87510 0.00003 0.00000 0.00467 0.00467 -2.87043 D3 1.58752 0.00003 0.00000 0.00697 0.00697 1.59449 D4 1.60523 0.00003 0.00000 0.00964 0.00964 1.61487 D5 -3.10319 -0.00002 0.00000 -0.00058 -0.00057 -3.10376 D6 0.62313 0.00000 0.00000 0.00028 0.00029 0.62341 D7 -1.19744 0.00000 0.00000 0.00259 0.00259 -1.19485 D8 -1.17973 0.00000 0.00000 0.00525 0.00526 -1.17447 D9 -2.34106 -0.00001 0.00000 0.00117 0.00118 -2.33988 D10 1.38526 0.00001 0.00000 0.00203 0.00203 1.38729 D11 -0.43531 0.00001 0.00000 0.00433 0.00434 -0.43097 D12 -0.41760 0.00001 0.00000 0.00700 0.00700 -0.41060 D13 -1.98651 0.00000 0.00000 0.00254 0.00254 -1.98397 D14 1.73981 0.00002 0.00000 0.00340 0.00340 1.74320 D15 -0.08076 0.00002 0.00000 0.00571 0.00570 -0.07506 D16 -0.06305 0.00002 0.00000 0.00837 0.00837 -0.05468 D17 0.31742 -0.00002 0.00000 -0.00526 -0.00526 0.31216 D18 2.87158 -0.00001 0.00000 -0.00109 -0.00108 2.87050 D19 -1.61329 0.00001 0.00000 -0.00198 -0.00198 -1.61526 D20 3.10229 0.00001 0.00000 -0.00067 -0.00067 3.10162 D21 -0.62674 0.00002 0.00000 0.00350 0.00351 -0.62323 D22 1.17158 0.00004 0.00000 0.00261 0.00261 1.17419 D23 2.33852 -0.00002 0.00000 -0.00007 -0.00007 2.33844 D24 -1.39051 0.00000 0.00000 0.00410 0.00411 -1.38640 D25 0.40781 0.00001 0.00000 0.00321 0.00321 0.41102 D26 1.98126 -0.00002 0.00000 0.00057 0.00057 1.98184 D27 -1.74776 0.00000 0.00000 0.00474 0.00475 -1.74301 D28 0.05055 0.00001 0.00000 0.00385 0.00385 0.05441 D29 -2.42013 0.00000 0.00000 0.00112 0.00112 -2.41902 D30 -3.13686 0.00000 0.00000 -0.00514 -0.00513 3.14119 D31 -1.21732 -0.00001 0.00000 -0.00325 -0.00325 -1.22058 D32 1.94108 -0.00002 0.00000 0.00280 0.00279 1.94387 D33 1.22434 -0.00002 0.00000 -0.00346 -0.00346 1.22089 D34 -3.13930 -0.00003 0.00000 -0.00158 -0.00158 -3.14088 D35 3.13613 0.00001 0.00000 0.00706 0.00706 -3.14000 D36 2.41940 0.00001 0.00000 0.00080 0.00081 2.42021 D37 -1.94424 0.00000 0.00000 0.00269 0.00269 -1.94156 D38 -1.70104 -0.00003 0.00000 0.00281 0.00281 -1.69823 D39 -2.41777 -0.00003 0.00000 -0.00345 -0.00344 -2.42121 D40 -0.49823 -0.00004 0.00000 -0.00156 -0.00156 -0.49979 D41 1.43487 0.00002 0.00000 -0.00230 -0.00230 1.43257 D42 2.46383 -0.00004 0.00000 -0.00358 -0.00358 2.46025 D43 1.98987 -0.00002 0.00000 -0.00746 -0.00745 1.98242 D44 -2.70515 0.00004 0.00000 -0.00103 -0.00103 -2.70618 D45 -1.67619 -0.00002 0.00000 -0.00230 -0.00231 -1.67850 D46 -2.15015 0.00001 0.00000 -0.00618 -0.00618 -2.15633 D47 2.72139 0.00001 0.00000 0.00234 0.00234 2.72373 D48 -2.53283 -0.00005 0.00000 0.00106 0.00106 -2.53177 D49 -3.00679 -0.00003 0.00000 -0.00282 -0.00281 -3.00960 D50 -3.09532 0.00003 0.00000 0.00335 0.00335 -3.09198 D51 1.12014 0.00001 0.00000 0.00254 0.00253 1.12267 D52 0.63777 0.00000 0.00000 0.00262 0.00262 0.64039 D53 1.18257 0.00001 0.00000 0.00430 0.00430 1.18687 D54 1.64357 0.00003 0.00000 0.00511 0.00511 1.64869 D55 -1.97597 -0.00005 0.00000 -0.01094 -0.01095 -1.98691 D56 2.16156 -0.00002 0.00000 -0.00785 -0.00785 2.15371 D57 -1.43311 0.00002 0.00000 -0.00258 -0.00258 -1.43569 D58 2.70442 0.00005 0.00000 0.00052 0.00051 2.70493 D59 -2.46059 -0.00004 0.00000 -0.00441 -0.00441 -2.46500 D60 1.67694 0.00000 0.00000 -0.00131 -0.00131 1.67563 D61 -0.89911 -0.00005 0.00000 -0.00497 -0.00497 -0.90408 D62 2.02567 0.00003 0.00000 0.00341 0.00341 2.02908 D63 0.42802 0.00001 0.00000 0.00397 0.00397 0.43198 D64 0.40587 0.00000 0.00000 0.00547 0.00546 0.41134 D65 0.84971 0.00003 0.00000 0.00395 0.00395 0.85366 D66 2.33796 0.00000 0.00000 -0.00110 -0.00111 2.33685 D67 -1.39077 0.00000 0.00000 0.00270 0.00270 -1.38807 D68 0.07122 0.00002 0.00000 0.00522 0.00523 0.07644 D69 0.04907 0.00000 0.00000 0.00673 0.00673 0.05580 D70 0.49291 0.00004 0.00000 0.00521 0.00521 0.49813 D71 1.98116 0.00000 0.00000 0.00015 0.00016 1.98131 D72 -1.74757 0.00001 0.00000 0.00396 0.00396 -1.74361 D73 -1.59866 0.00004 0.00000 0.00969 0.00968 -1.58898 D74 -1.62080 0.00003 0.00000 0.01119 0.01118 -1.60962 D75 -1.17696 0.00006 0.00000 0.00967 0.00967 -1.16729 D76 0.31128 0.00003 0.00000 0.00462 0.00461 0.31589 D77 2.86574 0.00003 0.00000 0.00842 0.00842 2.87416 D78 1.19212 0.00001 0.00000 0.00383 0.00383 1.19595 D79 1.16998 -0.00001 0.00000 0.00534 0.00533 1.17531 D80 1.61382 0.00002 0.00000 0.00382 0.00382 1.61764 D81 3.10207 -0.00001 0.00000 -0.00123 -0.00124 3.10083 D82 -0.62666 0.00000 0.00000 0.00257 0.00257 -0.62409 D83 -0.41568 0.00003 0.00000 0.00477 0.00477 -0.41091 D84 -2.34182 0.00002 0.00000 0.00475 0.00475 -2.33707 D85 1.38497 0.00003 0.00000 0.00484 0.00483 1.38981 D86 1.61282 0.00000 0.00000 -0.00350 -0.00351 1.60931 D87 -0.31332 -0.00001 0.00000 -0.00353 -0.00353 -0.31685 D88 -2.86971 0.00000 0.00000 -0.00344 -0.00344 -2.87315 D89 -1.17813 0.00004 0.00000 0.00260 0.00260 -1.17553 D90 -3.10427 0.00003 0.00000 0.00258 0.00258 -3.10169 D91 0.62253 0.00004 0.00000 0.00267 0.00266 0.62519 D92 0.85878 -0.00004 0.00000 -0.00168 -0.00167 0.85711 D93 0.55566 0.00000 0.00000 0.00198 0.00199 0.55765 D94 -1.38540 -0.00005 0.00000 -0.00205 -0.00203 -1.38743 D95 2.31220 -0.00003 0.00000 -0.00148 -0.00147 2.31074 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.011697 0.001800 NO RMS Displacement 0.002643 0.001200 NO Predicted change in Energy=-5.347036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003308 -2.478715 -0.428087 2 1 0 -0.031786 -3.120158 0.435128 3 6 0 -1.183993 -1.868386 -0.831129 4 1 0 -2.120822 -2.262051 -0.477837 5 1 0 -1.237118 -1.437698 -1.813811 6 6 0 1.226938 -1.971403 -0.827572 7 1 0 2.126202 -2.441801 -0.470348 8 1 0 1.320778 -1.546580 -1.809757 9 6 0 0.118168 0.389751 -0.223627 10 1 0 0.146836 1.026878 -1.090035 11 6 0 1.298880 -0.220010 0.180699 12 1 0 2.236938 0.170108 -0.173514 13 1 0 1.349929 -0.648563 1.164506 14 6 0 -1.110798 -0.118179 0.176324 15 1 0 -2.011026 0.350529 -0.180894 16 1 0 -1.200402 -0.539666 1.160604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.388871 2.120831 0.000000 4 H 2.129152 2.435965 1.075842 0.000000 5 H 2.127495 3.056342 1.074234 1.801477 0.000000 6 C 1.389410 2.120953 2.413134 3.378504 2.707228 7 H 2.130249 2.436590 3.378811 4.250833 3.758329 8 H 2.128635 3.056974 2.708348 3.759059 2.560216 9 C 2.878308 3.574341 2.676540 3.479907 2.775799 10 H 3.570701 4.422210 3.196982 4.041549 2.917759 11 C 2.677324 3.200979 3.147316 4.037074 3.448496 12 H 3.478473 4.042698 4.036172 4.999808 4.164695 13 H 2.777959 2.924023 3.448375 4.164943 4.023173 14 C 2.676561 3.200489 2.020778 2.458508 2.391177 15 H 3.478025 4.042591 2.455682 2.631692 2.542264 16 H 2.777929 2.924196 2.394320 2.549171 3.107242 6 7 8 9 10 6 C 0.000000 7 H 1.075899 0.000000 8 H 1.074228 1.801151 0.000000 9 C 2.677530 3.480052 2.776951 0.000000 10 H 3.197686 4.041490 2.918703 1.075833 0.000000 11 C 2.022168 2.458593 2.392109 1.389018 2.120543 12 H 2.456412 2.631054 2.542373 2.130714 2.437743 13 H 2.394453 2.547754 3.107012 2.126557 3.055731 14 C 3.147580 4.036778 3.449263 1.388637 2.120488 15 H 4.036579 4.999755 4.165710 2.129984 2.437284 16 H 3.448869 4.164663 4.024086 2.125685 3.055239 11 12 13 14 15 11 C 0.000000 12 H 1.075924 0.000000 13 H 1.074308 1.802027 0.000000 14 C 2.411833 3.378289 2.704254 0.000000 15 H 3.378127 4.251800 3.755570 1.075966 0.000000 16 H 2.703480 3.754857 2.552658 1.074470 1.802547 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 -1.412094 -0.001508 -0.277430 2 1 0 -1.805377 -0.001659 -1.278794 3 6 0 -0.976099 -1.207314 0.256334 4 1 0 -1.300185 -2.126292 -0.199608 5 1 0 -0.820585 -1.280154 1.316753 6 6 0 -0.978906 1.205819 0.256583 7 1 0 -1.303150 2.124540 -0.199899 8 1 0 -0.823090 1.280061 1.316855 9 6 0 1.412109 0.000931 0.278024 10 1 0 1.800402 0.001445 1.281341 11 6 0 0.977000 1.206742 -0.256830 12 1 0 1.297474 2.127094 0.199087 13 1 0 0.823757 1.277421 -1.317801 14 6 0 0.978499 -1.205090 -0.256584 15 1 0 1.301077 -2.124705 0.199437 16 1 0 0.826616 -1.275235 -1.317950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903934 4.0331334 2.4713271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7582391018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619318915 A.U. after 10 cycles Convg = 0.6562D-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 0.000681825 -0.000269336 -0.000189694 2 1 -0.000015141 0.000026983 0.000043966 3 6 -0.000089062 0.000282990 -0.000019552 4 1 -0.000141642 0.000058567 0.000039185 5 1 0.000037914 -0.000089435 -0.000031998 6 6 -0.000320236 0.000102462 0.000223992 7 1 0.000026590 -0.000063248 0.000045591 8 1 -0.000177348 -0.000081488 -0.000029012 9 6 0.000564192 0.000305005 -0.000613688 10 1 -0.000004246 0.000118207 0.000003789 11 6 -0.000058158 -0.000158090 0.000156969 12 1 -0.000030608 0.000139144 0.000076902 13 1 0.000128952 -0.000043477 -0.000067546 14 6 -0.000361064 -0.000355957 0.000412386 15 1 0.000008812 0.000058081 0.000140029 16 1 -0.000250780 -0.000030408 -0.000191317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681825 RMS 0.000221924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000427492 RMS 0.000061130 Search for a saddle point. Step number 26 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 13 14 15 16 18 19 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03355 0.00114 0.00527 0.00697 0.00826 Eigenvalues --- 0.01078 0.01092 0.01238 0.01341 0.01444 Eigenvalues --- 0.01473 0.01647 0.01778 0.01892 0.01953 Eigenvalues --- 0.02031 0.02160 0.02398 0.02787 0.03683 Eigenvalues --- 0.04121 0.04167 0.04863 0.05612 0.06134 Eigenvalues --- 0.07174 0.08141 0.08875 0.17845 0.18456 Eigenvalues --- 0.20850 0.21928 0.24783 0.26391 0.27021 Eigenvalues --- 0.28640 0.30254 0.31241 0.32407 0.36626 Eigenvalues --- 0.39159 0.39244 Eigenvectors required to have negative eigenvalues: R19 R11 R14 R20 R16 1 -0.31209 0.30233 0.18450 -0.17667 0.16682 R12 D17 R21 R3 R22 1 0.15631 0.15360 -0.15263 0.15133 -0.14448 RFO step: Lambda0=8.777657829D-07 Lambda=-9.90867099D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00167674 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00002 0.00000 0.00003 0.00003 2.03305 R2 2.62459 0.00020 0.00000 0.00173 0.00173 2.62632 R3 2.62560 -0.00033 0.00000 -0.00094 -0.00094 2.62467 R4 5.43921 0.00010 0.00000 0.00209 0.00209 5.44131 R5 5.05941 -0.00006 0.00000 -0.00248 -0.00249 5.05692 R6 5.24958 0.00001 0.00000 -0.00156 -0.00156 5.24802 R7 5.24952 0.00013 0.00000 0.00580 0.00580 5.25533 R8 2.03305 0.00014 0.00000 0.00050 0.00050 2.03355 R9 2.03001 0.00000 0.00000 -0.00006 -0.00006 2.02995 R10 5.05793 0.00010 0.00000 0.00061 0.00061 5.05854 R11 3.81872 -0.00006 0.00000 -0.00124 -0.00124 3.81747 R12 4.64057 0.00001 0.00000 0.00210 0.00210 4.64266 R13 4.52461 -0.00008 0.00000 -0.00486 -0.00487 4.51974 R14 4.64591 -0.00006 0.00000 -0.00439 -0.00439 4.64152 R15 5.24550 0.00003 0.00000 0.00234 0.00234 5.24784 R16 4.51867 0.00003 0.00000 -0.00114 -0.00114 4.51753 R17 2.03315 0.00006 0.00000 0.00039 0.00040 2.03355 R18 2.03000 -0.00001 0.00000 -0.00007 -0.00007 2.02993 R19 3.82134 -0.00001 0.00000 -0.00486 -0.00486 3.81648 R20 4.64195 0.00006 0.00000 -0.00093 -0.00093 4.64102 R21 4.52486 -0.00006 0.00000 -0.00153 -0.00153 4.52333 R22 4.64607 -0.00002 0.00000 -0.00322 -0.00323 4.64284 R23 4.52043 0.00000 0.00000 -0.00116 -0.00116 4.51927 R24 2.03303 0.00007 0.00000 0.00008 0.00008 2.03311 R25 2.62486 0.00000 0.00000 0.00055 0.00055 2.62542 R26 2.62414 0.00043 0.00000 0.00186 0.00186 2.62601 R27 2.03320 -0.00004 0.00000 0.00007 0.00007 2.03328 R28 2.03015 0.00000 0.00000 0.00029 0.00029 2.03044 R29 2.03328 -0.00002 0.00000 -0.00007 -0.00007 2.03321 R30 2.03045 -0.00009 0.00000 -0.00107 -0.00107 2.02938 A1 2.06275 -0.00001 0.00000 -0.00013 -0.00013 2.06263 A2 2.06217 0.00001 0.00000 0.00072 0.00072 2.06290 A3 2.13923 0.00003 0.00000 0.00112 0.00112 2.14035 A4 1.91074 0.00001 0.00000 -0.00024 -0.00024 1.91050 A5 1.51647 0.00000 0.00000 -0.00041 -0.00041 1.51607 A6 1.51667 0.00000 0.00000 0.00230 0.00230 1.51897 A7 2.10462 0.00000 0.00000 -0.00125 -0.00126 2.10337 A8 1.67974 -0.00001 0.00000 -0.00054 -0.00054 1.67919 A9 1.86604 0.00000 0.00000 -0.00116 -0.00116 1.86488 A10 1.18011 -0.00004 0.00000 -0.00229 -0.00229 1.17782 A11 1.86621 0.00004 0.00000 -0.00059 -0.00060 1.86560 A12 0.77010 0.00002 0.00000 0.00046 0.00046 0.77056 A13 0.76977 0.00006 0.00000 0.00041 0.00041 0.77018 A14 1.03639 0.00006 0.00000 0.00079 0.00079 1.03719 A15 0.95475 0.00008 0.00000 0.00142 0.00142 0.95617 A16 2.07621 0.00004 0.00000 0.00145 0.00146 2.07766 A17 2.07566 -0.00007 0.00000 -0.00112 -0.00112 2.07454 A18 1.77740 0.00002 0.00000 0.00194 0.00193 1.77933 A19 2.22249 0.00001 0.00000 0.00145 0.00145 2.22394 A20 1.98673 0.00002 0.00000 -0.00031 -0.00031 1.98642 A21 2.28872 0.00004 0.00000 -0.00188 -0.00188 2.28684 A22 1.52119 -0.00005 0.00000 -0.00089 -0.00089 1.52030 A23 1.49465 -0.00005 0.00000 -0.00392 -0.00392 1.49072 A24 1.43366 0.00005 0.00000 -0.00095 -0.00095 1.43271 A25 2.13901 0.00003 0.00000 0.00000 -0.00001 2.13900 A26 0.85186 0.00006 0.00000 -0.00030 -0.00030 0.85156 A27 0.85837 0.00008 0.00000 0.00140 0.00140 0.85977 A28 0.76119 -0.00002 0.00000 -0.00056 -0.00056 0.76063 A29 2.07713 -0.00002 0.00000 -0.00071 -0.00071 2.07642 A30 2.07674 -0.00009 0.00000 -0.00186 -0.00186 2.07487 A31 2.22161 0.00007 0.00000 0.00119 0.00118 2.22279 A32 1.98610 0.00006 0.00000 0.00055 0.00055 1.98665 A33 1.51987 -0.00001 0.00000 -0.00035 -0.00035 1.51952 A34 1.49310 -0.00004 0.00000 0.00124 0.00124 1.49434 A35 1.43313 0.00004 0.00000 0.00313 0.00313 1.43625 A36 2.13851 0.00002 0.00000 0.00227 0.00227 2.14078 A37 0.76081 -0.00002 0.00000 -0.00001 -0.00001 0.76080 A38 0.77073 0.00001 0.00000 -0.00030 -0.00029 0.77044 A39 2.13425 0.00002 0.00000 0.00130 0.00130 2.13555 A40 1.17947 0.00000 0.00000 0.00069 0.00069 1.18016 A41 1.90690 0.00002 0.00000 0.00252 0.00252 1.90942 A42 1.68027 -0.00002 0.00000 -0.00151 -0.00151 1.67876 A43 1.51230 0.00003 0.00000 0.00266 0.00266 1.51497 A44 1.86793 -0.00002 0.00000 -0.00078 -0.00078 1.86715 A45 2.06207 0.00006 0.00000 0.00101 0.00101 2.06308 A46 2.06253 0.00004 0.00000 0.00065 0.00065 2.06318 A47 2.10352 -0.00009 0.00000 -0.00131 -0.00131 2.10221 A48 0.85140 -0.00005 0.00000 0.00022 0.00022 0.85161 A49 0.85978 -0.00009 0.00000 -0.00033 -0.00033 0.85945 A50 2.28510 -0.00002 0.00000 0.00207 0.00207 2.28717 A51 1.77708 -0.00001 0.00000 -0.00022 -0.00022 1.77686 A52 0.76039 0.00003 0.00000 0.00061 0.00061 0.76099 A53 2.22139 0.00001 0.00000 0.00024 0.00023 2.22163 A54 1.51788 0.00005 0.00000 0.00082 0.00082 1.51870 A55 1.43641 -0.00005 0.00000 0.00204 0.00204 1.43845 A56 1.57981 -0.00007 0.00000 -0.00242 -0.00242 1.57739 A57 1.48986 0.00008 0.00000 0.00327 0.00327 1.49314 A58 2.14164 -0.00003 0.00000 0.00181 0.00180 2.14344 A59 2.07843 -0.00009 0.00000 -0.00235 -0.00235 2.07608 A60 2.07382 0.00012 0.00000 0.00164 0.00164 2.07546 A61 1.98744 -0.00004 0.00000 -0.00111 -0.00112 1.98633 A62 0.76069 0.00004 0.00000 0.00051 0.00051 0.76120 A63 2.22172 -0.00003 0.00000 0.00095 0.00095 2.22267 A64 1.51857 0.00002 0.00000 0.00234 0.00234 1.52092 A65 1.43782 -0.00002 0.00000 -0.00382 -0.00382 1.43400 A66 1.49058 0.00005 0.00000 0.00057 0.00058 1.49116 A67 2.14307 0.00001 0.00000 -0.00213 -0.00214 2.14094 A68 2.07774 -0.00005 0.00000 -0.00169 -0.00169 2.07605 A69 2.07274 0.00007 0.00000 0.00350 0.00351 2.07625 A70 1.98804 -0.00001 0.00000 -0.00201 -0.00201 1.98603 A71 1.28073 0.00001 0.00000 -0.00069 -0.00069 1.28004 D1 -0.31442 -0.00001 0.00000 0.00257 0.00257 -0.31185 D2 -2.87043 -0.00001 0.00000 0.00263 0.00263 -2.86780 D3 1.59449 -0.00005 0.00000 0.00182 0.00182 1.59631 D4 1.61487 -0.00003 0.00000 0.00397 0.00397 1.61884 D5 -3.10376 0.00002 0.00000 0.00449 0.00449 -3.09927 D6 0.62341 0.00002 0.00000 0.00455 0.00455 0.62796 D7 -1.19485 -0.00002 0.00000 0.00374 0.00374 -1.19111 D8 -1.17447 0.00000 0.00000 0.00589 0.00589 -1.16858 D9 -2.33988 0.00000 0.00000 0.00325 0.00325 -2.33663 D10 1.38729 0.00000 0.00000 0.00331 0.00331 1.39060 D11 -0.43097 -0.00004 0.00000 0.00250 0.00250 -0.42847 D12 -0.41060 -0.00002 0.00000 0.00465 0.00465 -0.40594 D13 -1.98397 -0.00001 0.00000 0.00376 0.00376 -1.98021 D14 1.74320 -0.00001 0.00000 0.00382 0.00382 1.74702 D15 -0.07506 -0.00005 0.00000 0.00301 0.00301 -0.07205 D16 -0.05468 -0.00003 0.00000 0.00515 0.00515 -0.04953 D17 0.31216 0.00003 0.00000 0.00276 0.00276 0.31493 D18 2.87050 -0.00003 0.00000 -0.00077 -0.00077 2.86973 D19 -1.61526 0.00000 0.00000 0.00298 0.00298 -1.61228 D20 3.10162 0.00000 0.00000 0.00068 0.00067 3.10229 D21 -0.62323 -0.00006 0.00000 -0.00286 -0.00286 -0.62609 D22 1.17419 -0.00003 0.00000 0.00089 0.00089 1.17509 D23 2.33844 0.00004 0.00000 0.00301 0.00301 2.34145 D24 -1.38640 -0.00001 0.00000 -0.00053 -0.00053 -1.38693 D25 0.41102 0.00002 0.00000 0.00323 0.00323 0.41425 D26 1.98184 0.00006 0.00000 0.00542 0.00542 1.98725 D27 -1.74301 0.00000 0.00000 0.00188 0.00188 -1.74113 D28 0.05441 0.00003 0.00000 0.00563 0.00563 0.06004 D29 -2.41902 0.00001 0.00000 0.00027 0.00027 -2.41874 D30 3.14119 -0.00002 0.00000 -0.00296 -0.00297 3.13822 D31 -1.22058 0.00002 0.00000 -0.00210 -0.00210 -1.22267 D32 1.94387 0.00003 0.00000 0.00084 0.00085 1.94472 D33 1.22089 -0.00001 0.00000 -0.00239 -0.00239 1.21850 D34 -3.14088 0.00003 0.00000 -0.00152 -0.00152 3.14079 D35 -3.14000 0.00002 0.00000 0.00289 0.00290 -3.13710 D36 2.42021 -0.00001 0.00000 -0.00034 -0.00034 2.41986 D37 -1.94156 0.00003 0.00000 0.00052 0.00053 -1.94103 D38 -1.69823 0.00009 0.00000 0.00451 0.00451 -1.69372 D39 -2.42121 0.00006 0.00000 0.00128 0.00127 -2.41994 D40 -0.49979 0.00010 0.00000 0.00214 0.00214 -0.49765 D41 1.43257 -0.00004 0.00000 0.00077 0.00077 1.43334 D42 2.46025 0.00007 0.00000 0.00169 0.00169 2.46194 D43 1.98242 0.00002 0.00000 -0.00221 -0.00221 1.98021 D44 -2.70618 -0.00006 0.00000 0.00028 0.00028 -2.70590 D45 -1.67850 0.00005 0.00000 0.00120 0.00120 -1.67730 D46 -2.15633 0.00000 0.00000 -0.00270 -0.00270 -2.15903 D47 2.72373 -0.00001 0.00000 0.00431 0.00431 2.72804 D48 -2.53177 0.00010 0.00000 0.00523 0.00523 -2.52655 D49 -3.00960 0.00005 0.00000 0.00133 0.00133 -3.00827 D50 -3.09198 -0.00003 0.00000 -0.00431 -0.00431 -3.09628 D51 1.12267 -0.00004 0.00000 -0.00574 -0.00573 1.11694 D52 0.64039 0.00002 0.00000 -0.00164 -0.00164 0.63875 D53 1.18687 -0.00001 0.00000 -0.00220 -0.00221 1.18466 D54 1.64869 -0.00003 0.00000 -0.00214 -0.00215 1.64654 D55 -1.98691 0.00004 0.00000 -0.00059 -0.00059 -1.98751 D56 2.15371 -0.00002 0.00000 -0.00188 -0.00188 2.15183 D57 -1.43569 -0.00005 0.00000 0.00130 0.00130 -1.43439 D58 2.70493 -0.00011 0.00000 0.00001 0.00001 2.70494 D59 -2.46500 0.00005 0.00000 0.00264 0.00264 -2.46235 D60 1.67563 -0.00001 0.00000 0.00135 0.00135 1.67698 D61 -0.90408 0.00007 0.00000 -0.00140 -0.00140 -0.90547 D62 2.02908 -0.00001 0.00000 0.00256 0.00256 2.03164 D63 0.43198 0.00000 0.00000 0.00309 0.00309 0.43507 D64 0.41134 0.00003 0.00000 0.00543 0.00543 0.41676 D65 0.85366 -0.00003 0.00000 0.00201 0.00200 0.85567 D66 2.33685 0.00003 0.00000 0.00450 0.00449 2.34135 D67 -1.38807 -0.00001 0.00000 0.00078 0.00078 -1.38729 D68 0.07644 0.00000 0.00000 0.00376 0.00376 0.08021 D69 0.05580 0.00004 0.00000 0.00610 0.00610 0.06190 D70 0.49813 -0.00003 0.00000 0.00268 0.00267 0.50080 D71 1.98131 0.00003 0.00000 0.00517 0.00516 1.98648 D72 -1.74361 0.00000 0.00000 0.00145 0.00145 -1.74216 D73 -1.58898 -0.00004 0.00000 0.00067 0.00067 -1.58831 D74 -1.60962 0.00000 0.00000 0.00300 0.00301 -1.60661 D75 -1.16729 -0.00006 0.00000 -0.00041 -0.00042 -1.16771 D76 0.31589 -0.00001 0.00000 0.00208 0.00208 0.31797 D77 2.87416 -0.00004 0.00000 -0.00164 -0.00164 2.87251 D78 1.19595 -0.00001 0.00000 0.00190 0.00190 1.19786 D79 1.17531 0.00003 0.00000 0.00424 0.00424 1.17955 D80 1.61764 -0.00004 0.00000 0.00082 0.00081 1.61845 D81 3.10083 0.00002 0.00000 0.00331 0.00331 3.10413 D82 -0.62409 -0.00001 0.00000 -0.00041 -0.00041 -0.62451 D83 -0.41091 -0.00006 0.00000 0.00198 0.00198 -0.40893 D84 -2.33707 -0.00002 0.00000 -0.00071 -0.00071 -2.33779 D85 1.38981 -0.00004 0.00000 0.00030 0.00031 1.39011 D86 1.60931 -0.00004 0.00000 0.00363 0.00363 1.61294 D87 -0.31685 0.00000 0.00000 0.00093 0.00093 -0.31592 D88 -2.87315 -0.00002 0.00000 0.00195 0.00195 -2.87120 D89 -1.17553 -0.00007 0.00000 0.00232 0.00232 -1.17321 D90 -3.10169 -0.00003 0.00000 -0.00037 -0.00037 -3.10206 D91 0.62519 -0.00005 0.00000 0.00065 0.00065 0.62584 D92 0.85711 0.00007 0.00000 0.00070 0.00069 0.85780 D93 0.55765 0.00002 0.00000 0.00385 0.00384 0.56149 D94 -1.38743 0.00009 0.00000 0.00093 0.00092 -1.38651 D95 2.31074 0.00008 0.00000 0.00191 0.00191 2.31265 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009223 0.001800 NO RMS Displacement 0.001677 0.001200 NO Predicted change in Energy=-4.522493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001585 -2.479962 -0.428239 2 1 0 -0.028782 -3.122156 0.434480 3 6 0 -1.183766 -1.869087 -0.829231 4 1 0 -2.120880 -2.260755 -0.473677 5 1 0 -1.238116 -1.440051 -1.812532 6 6 0 1.226773 -1.969653 -0.827994 7 1 0 2.127111 -2.440360 -0.473260 8 1 0 1.317250 -1.544994 -1.810525 9 6 0 0.119280 0.389701 -0.224633 10 1 0 0.149364 1.027641 -1.090450 11 6 0 1.298680 -0.221994 0.181602 12 1 0 2.236803 0.170165 -0.170299 13 1 0 1.349466 -0.650532 1.165596 14 6 0 -1.111097 -0.117764 0.174995 15 1 0 -2.009804 0.352758 -0.183560 16 1 0 -1.205282 -0.538900 1.158376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.389789 2.121588 0.000000 4 H 2.131086 2.437957 1.076106 0.000000 5 H 2.127602 3.056310 1.074201 1.801488 0.000000 6 C 1.388914 2.120971 2.412636 3.378914 2.706561 7 H 2.129540 2.436537 3.378605 4.251786 3.757528 8 H 2.127018 3.056025 2.706115 3.757687 2.557521 9 C 2.879415 3.576240 2.676862 3.479261 2.777038 10 H 3.572757 4.424700 3.199454 4.043262 2.921645 11 C 2.676007 3.199538 3.145988 4.034765 3.448996 12 H 3.478517 4.042030 4.036462 4.999080 4.167107 13 H 2.777132 2.922845 3.446952 4.162131 4.023453 14 C 2.678598 3.203921 2.020119 2.456185 2.390573 15 H 3.480965 4.047401 2.456792 2.631911 2.542286 16 H 2.780999 2.929401 2.391745 2.542971 3.104746 6 7 8 9 10 6 C 0.000000 7 H 1.076108 0.000000 8 H 1.074192 1.801619 0.000000 9 C 2.675283 3.478857 2.773667 0.000000 10 H 3.195852 4.039732 2.915633 1.075877 0.000000 11 C 2.019596 2.456886 2.391494 1.389310 2.121469 12 H 2.455920 2.630334 2.545130 2.129565 2.437077 13 H 2.393644 2.548345 3.107796 2.127952 3.057165 14 C 3.146604 4.037410 3.446178 1.389623 2.121808 15 H 4.035383 4.999950 4.161462 2.129801 2.437196 16 H 3.450741 4.169249 4.023651 2.128258 3.057178 11 12 13 14 15 11 C 0.000000 12 H 1.075963 0.000000 13 H 1.074462 1.801534 0.000000 14 C 2.412040 3.377953 2.705459 0.000000 15 H 3.377832 4.250551 3.756529 1.075931 0.000000 16 H 2.706353 3.757140 2.557197 1.073902 1.800862 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 -1.413240 -0.005329 -0.276707 2 1 0 -1.807926 -0.005674 -1.277537 3 6 0 -0.971381 -1.210983 0.254964 4 1 0 -1.289769 -2.131539 -0.202432 5 1 0 -0.816759 -1.284378 1.315441 6 6 0 -0.981530 1.201629 0.258044 7 1 0 -1.310413 2.120192 -0.195923 8 1 0 -0.825730 1.273125 1.318470 9 6 0 1.412174 0.007096 0.278190 10 1 0 1.802051 0.010478 1.280935 11 6 0 0.970797 1.210017 -0.258791 12 1 0 1.290650 2.131572 0.195220 13 1 0 0.816708 1.279834 -1.319852 14 6 0 0.983102 -1.201990 -0.255722 15 1 0 1.310867 -2.118926 0.201907 16 1 0 0.830790 -1.277321 -1.316095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906207 4.0342802 2.4718162 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7612304784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619319231 A.U. after 11 cycles Convg = 0.6246D-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 -0.000831265 0.000077218 0.000167484 2 1 0.000011547 0.000070039 0.000063308 3 6 0.000246688 -0.000035057 0.000012378 4 1 0.000124162 -0.000117925 -0.000087744 5 1 -0.000010661 -0.000025087 -0.000050343 6 6 0.000349356 -0.000065619 -0.000038038 7 1 -0.000024280 0.000059642 -0.000066966 8 1 0.000036743 0.000023323 -0.000019667 9 6 -0.000286519 -0.000358315 0.000463248 10 1 -0.000013946 0.000015246 0.000077893 11 6 0.000157631 0.000212372 -0.000094107 12 1 0.000089330 -0.000046636 0.000008592 13 1 -0.000089278 0.000018198 -0.000188590 14 6 0.000177294 0.000247532 -0.000471449 15 1 -0.000098429 -0.000018041 -0.000022333 16 1 0.000161626 -0.000056887 0.000246333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831265 RMS 0.000201831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000318987 RMS 0.000051501 Search for a saddle point. Step number 27 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 13 14 15 16 18 19 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03520 -0.00027 0.00597 0.00668 0.00793 Eigenvalues --- 0.01081 0.01129 0.01232 0.01320 0.01431 Eigenvalues --- 0.01527 0.01649 0.01791 0.01912 0.01965 Eigenvalues --- 0.02023 0.02211 0.02440 0.02790 0.03683 Eigenvalues --- 0.04145 0.04237 0.04896 0.05621 0.06150 Eigenvalues --- 0.07186 0.08191 0.08993 0.17971 0.18989 Eigenvalues --- 0.20920 0.21951 0.24850 0.26388 0.27022 Eigenvalues --- 0.28674 0.30242 0.31257 0.32439 0.36625 Eigenvalues --- 0.39162 0.39251 Eigenvectors required to have negative eigenvalues: R19 R11 R20 R14 R22 1 -0.32754 0.28440 -0.19109 0.16774 -0.15880 R3 D17 R21 R16 R12 1 0.15522 0.15159 -0.14816 0.14769 0.14581 RFO step: Lambda0=3.221217181D-07 Lambda=-2.69603284D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.03968416 RMS(Int)= 0.00211928 Iteration 2 RMS(Cart)= 0.00116683 RMS(Int)= 0.00108353 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00108353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 -0.00094 -0.00094 2.03211 R2 2.62632 -0.00024 0.00000 0.00517 0.00724 2.63356 R3 2.62467 0.00032 0.00000 -0.01273 -0.01133 2.61334 R4 5.44131 -0.00009 0.00000 0.01049 0.00941 5.45072 R5 5.05692 0.00010 0.00000 0.02243 0.02135 5.07827 R6 5.24802 -0.00002 0.00000 0.07234 0.07208 5.32010 R7 5.25533 -0.00013 0.00000 -0.13238 -0.13450 5.12083 R8 2.03355 -0.00011 0.00000 0.00410 0.00502 2.03856 R9 2.02995 0.00000 0.00000 0.00307 0.00392 2.03386 R10 5.05854 -0.00006 0.00000 -0.01887 -0.02097 5.03756 R11 3.81747 0.00001 0.00000 0.04454 0.04355 3.86102 R12 4.64266 0.00002 0.00000 0.03246 0.03234 4.67501 R13 4.51974 0.00007 0.00000 0.00426 0.00513 4.52487 R14 4.64152 0.00004 0.00000 0.03024 0.03110 4.67262 R15 5.24784 0.00002 0.00000 -0.11014 -0.11068 5.13716 R16 4.51753 0.00000 0.00000 0.05410 0.05420 4.57173 R17 2.03355 -0.00005 0.00000 0.00050 0.00128 2.03483 R18 2.02993 0.00002 0.00000 -0.00410 -0.00326 2.02667 R19 3.81648 0.00001 0.00000 0.00657 0.00621 3.82270 R20 4.64102 0.00000 0.00000 0.01010 0.01052 4.65154 R21 4.52333 -0.00004 0.00000 -0.01422 -0.01402 4.50931 R22 4.64284 0.00000 0.00000 0.03487 0.03527 4.67811 R23 4.51927 0.00003 0.00000 -0.01020 -0.01020 4.50907 R24 2.03311 -0.00005 0.00000 -0.00040 -0.00040 2.03272 R25 2.62542 0.00000 0.00000 0.00836 0.00917 2.63459 R26 2.62601 -0.00023 0.00000 -0.00470 -0.00254 2.62347 R27 2.03328 0.00007 0.00000 -0.00186 -0.00157 2.03171 R28 2.03044 -0.00010 0.00000 0.00926 0.00995 2.04039 R29 2.03321 0.00005 0.00000 -0.00219 -0.00107 2.03214 R30 2.02938 0.00015 0.00000 -0.01272 -0.01198 2.01740 A1 2.06263 0.00001 0.00000 0.00178 0.00277 2.06540 A2 2.06290 -0.00001 0.00000 0.01426 0.01453 2.07742 A3 2.14035 -0.00004 0.00000 -0.00921 -0.00997 2.13038 A4 1.91050 -0.00001 0.00000 0.02615 0.02595 1.93645 A5 1.51607 0.00001 0.00000 0.02751 0.02815 1.54421 A6 1.51897 -0.00004 0.00000 -0.04548 -0.04546 1.47350 A7 2.10337 0.00001 0.00000 -0.01202 -0.01370 2.08967 A8 1.67919 0.00002 0.00000 -0.01041 -0.01223 1.66696 A9 1.86488 0.00001 0.00000 0.01572 0.01353 1.87841 A10 1.17782 0.00002 0.00000 0.01803 0.01754 1.19536 A11 1.86560 -0.00001 0.00000 0.00935 0.00838 1.87399 A12 0.77056 -0.00003 0.00000 -0.00214 -0.00170 0.76886 A13 0.77018 -0.00002 0.00000 0.00889 0.00934 0.77952 A14 1.03719 -0.00001 0.00000 0.01104 0.01160 1.04879 A15 0.95617 -0.00004 0.00000 0.00997 0.01069 0.96686 A16 2.07766 -0.00005 0.00000 0.02237 0.02287 2.10053 A17 2.07454 0.00005 0.00000 -0.01210 -0.01138 2.06315 A18 1.77933 0.00000 0.00000 -0.02855 -0.03045 1.74888 A19 2.22394 0.00001 0.00000 -0.03002 -0.03388 2.19006 A20 1.98642 -0.00002 0.00000 0.00609 0.00493 1.99135 A21 2.28684 0.00000 0.00000 -0.00014 -0.00253 2.28431 A22 1.52030 0.00003 0.00000 -0.04268 -0.04123 1.47907 A23 1.49072 0.00003 0.00000 0.03200 0.03366 1.52438 A24 1.43271 -0.00001 0.00000 0.04817 0.04933 1.48204 A25 2.13900 0.00002 0.00000 0.01272 0.00984 2.14884 A26 0.85156 -0.00001 0.00000 0.00023 0.00119 0.85274 A27 0.85977 -0.00003 0.00000 0.00291 0.00371 0.86348 A28 0.76063 0.00003 0.00000 -0.00517 -0.00535 0.75528 A29 2.07642 0.00005 0.00000 -0.03430 -0.03419 2.04223 A30 2.07487 -0.00001 0.00000 0.01430 0.01489 2.08977 A31 2.22279 -0.00004 0.00000 0.00993 0.00762 2.23041 A32 1.98665 -0.00002 0.00000 0.00811 0.00774 1.99439 A33 1.51952 -0.00001 0.00000 0.05389 0.05480 1.57432 A34 1.49434 0.00005 0.00000 -0.02399 -0.02287 1.47147 A35 1.43625 0.00001 0.00000 -0.03942 -0.03857 1.39768 A36 2.14078 -0.00001 0.00000 -0.00988 -0.01218 2.12860 A37 0.76080 0.00000 0.00000 0.00216 0.00215 0.76295 A38 0.77044 -0.00003 0.00000 0.00516 0.00570 0.77614 A39 2.13555 0.00000 0.00000 -0.00001 -0.00047 2.13508 A40 1.18016 -0.00002 0.00000 -0.00848 -0.00975 1.17042 A41 1.90942 0.00000 0.00000 -0.03663 -0.03694 1.87248 A42 1.67876 0.00003 0.00000 0.00554 0.00434 1.68310 A43 1.51497 0.00000 0.00000 -0.04261 -0.04174 1.47322 A44 1.86715 0.00002 0.00000 -0.02040 -0.02271 1.84444 A45 2.06308 -0.00005 0.00000 0.00274 0.00305 2.06613 A46 2.06318 -0.00004 0.00000 -0.00330 -0.00242 2.06076 A47 2.10221 0.00009 0.00000 -0.00103 -0.00260 2.09961 A48 0.85161 0.00006 0.00000 -0.01670 -0.01614 0.83547 A49 0.85945 0.00005 0.00000 -0.00159 -0.00091 0.85855 A50 2.28717 0.00004 0.00000 -0.00562 -0.00652 2.28065 A51 1.77686 0.00000 0.00000 0.02247 0.02126 1.79811 A52 0.76099 -0.00002 0.00000 -0.00108 -0.00096 0.76003 A53 2.22163 -0.00002 0.00000 0.01569 0.01202 2.23365 A54 1.51870 -0.00004 0.00000 0.04241 0.04324 1.56193 A55 1.43845 0.00004 0.00000 -0.04784 -0.04635 1.39210 A56 1.57739 0.00002 0.00000 0.05552 0.05507 1.63246 A57 1.49314 -0.00002 0.00000 -0.03079 -0.02968 1.46345 A58 2.14344 0.00001 0.00000 -0.02059 -0.02242 2.12103 A59 2.07608 0.00009 0.00000 -0.01101 -0.01069 2.06538 A60 2.07546 -0.00011 0.00000 0.00248 0.00305 2.07851 A61 1.98633 0.00003 0.00000 0.00197 0.00145 1.98778 A62 0.76120 -0.00003 0.00000 -0.00419 -0.00421 0.75699 A63 2.22267 0.00001 0.00000 -0.02711 -0.03116 2.19150 A64 1.52092 0.00000 0.00000 -0.04042 -0.03962 1.48129 A65 1.43400 0.00001 0.00000 0.02190 0.02362 1.45762 A66 1.49116 -0.00001 0.00000 0.03971 0.04068 1.53184 A67 2.14094 -0.00001 0.00000 -0.01437 -0.01660 2.12434 A68 2.07605 0.00007 0.00000 0.00706 0.00759 2.08364 A69 2.07625 -0.00006 0.00000 0.01603 0.01629 2.09254 A70 1.98603 -0.00002 0.00000 0.00451 0.00263 1.98866 A71 1.28004 -0.00002 0.00000 0.05454 0.05395 1.33399 D1 -0.31185 -0.00003 0.00000 -0.03061 -0.03014 -0.34199 D2 -2.86780 0.00001 0.00000 -0.06258 -0.06284 -2.93064 D3 1.59631 0.00001 0.00000 -0.04932 -0.04958 1.54673 D4 1.61884 -0.00003 0.00000 -0.09969 -0.09890 1.51994 D5 -3.09927 -0.00004 0.00000 -0.04619 -0.04457 3.13934 D6 0.62796 0.00001 0.00000 -0.07817 -0.07727 0.55070 D7 -1.19111 0.00000 0.00000 -0.06490 -0.06401 -1.25512 D8 -1.16858 -0.00003 0.00000 -0.11527 -0.11333 -1.28191 D9 -2.33663 -0.00003 0.00000 -0.05583 -0.05433 -2.39096 D10 1.39060 0.00001 0.00000 -0.08781 -0.08702 1.30358 D11 -0.42847 0.00001 0.00000 -0.07455 -0.07376 -0.50223 D12 -0.40594 -0.00003 0.00000 -0.12492 -0.12308 -0.52903 D13 -1.98021 -0.00005 0.00000 -0.07289 -0.07268 -2.05290 D14 1.74702 0.00000 0.00000 -0.10486 -0.10538 1.64164 D15 -0.07205 -0.00001 0.00000 -0.09160 -0.09212 -0.16417 D16 -0.04953 -0.00004 0.00000 -0.14197 -0.14144 -0.19097 D17 0.31493 0.00001 0.00000 -0.00640 -0.00683 0.30810 D18 2.86973 0.00004 0.00000 -0.02548 -0.02503 2.84469 D19 -1.61228 0.00002 0.00000 -0.06267 -0.06229 -1.67457 D20 3.10229 0.00002 0.00000 0.00671 0.00532 3.10761 D21 -0.62609 0.00005 0.00000 -0.01237 -0.01288 -0.63897 D22 1.17509 0.00003 0.00000 -0.04955 -0.05014 1.12494 D23 2.34145 -0.00002 0.00000 -0.01275 -0.01382 2.32763 D24 -1.38693 0.00001 0.00000 -0.03183 -0.03203 -1.41896 D25 0.41425 -0.00002 0.00000 -0.06901 -0.06929 0.34496 D26 1.98725 -0.00005 0.00000 -0.05008 -0.05113 1.93612 D27 -1.74113 -0.00002 0.00000 -0.06916 -0.06933 -1.81046 D28 0.06004 -0.00004 0.00000 -0.10635 -0.10659 -0.04655 D29 -2.41874 -0.00003 0.00000 -0.00647 -0.00719 -2.42593 D30 3.13822 0.00003 0.00000 0.09149 0.09127 -3.05369 D31 -1.22267 -0.00003 0.00000 0.08309 0.08337 -1.13930 D32 1.94472 -0.00003 0.00000 -0.03514 -0.03571 1.90901 D33 1.21850 0.00003 0.00000 0.06282 0.06275 1.28125 D34 3.14079 -0.00003 0.00000 0.05442 0.05485 -3.08754 D35 -3.13710 -0.00006 0.00000 -0.09419 -0.09461 3.05148 D36 2.41986 -0.00001 0.00000 0.00377 0.00385 2.42372 D37 -1.94103 -0.00006 0.00000 -0.00463 -0.00404 -1.94507 D38 -1.69372 -0.00008 0.00000 -0.08337 -0.08347 -1.77719 D39 -2.41994 -0.00003 0.00000 0.01458 0.01499 -2.40495 D40 -0.49765 -0.00008 0.00000 0.00618 0.00710 -0.49055 D41 1.43334 0.00005 0.00000 -0.01434 -0.01364 1.41970 D42 2.46194 -0.00003 0.00000 -0.00708 -0.00690 2.45504 D43 1.98021 -0.00002 0.00000 0.09470 0.09455 2.07476 D44 -2.70590 0.00007 0.00000 -0.00811 -0.00733 -2.71323 D45 -1.67730 -0.00001 0.00000 -0.00084 -0.00058 -1.67788 D46 -2.15903 0.00000 0.00000 0.10094 0.10086 -2.05817 D47 2.72804 0.00001 0.00000 -0.08527 -0.08471 2.64332 D48 -2.52655 -0.00007 0.00000 -0.07800 -0.07797 -2.60451 D49 -3.00827 -0.00006 0.00000 0.02378 0.02348 -2.98480 D50 -3.09628 0.00002 0.00000 0.03314 0.03351 -3.06277 D51 1.11694 0.00005 0.00000 0.03161 0.03168 1.14862 D52 0.63875 -0.00001 0.00000 -0.01984 -0.01954 0.61921 D53 1.18466 0.00001 0.00000 -0.02546 -0.02501 1.15965 D54 1.64654 -0.00002 0.00000 -0.03229 -0.03182 1.61472 D55 -1.98751 -0.00002 0.00000 0.11199 0.11263 -1.87488 D56 2.15183 0.00002 0.00000 0.11927 0.11992 2.27174 D57 -1.43439 0.00004 0.00000 -0.02985 -0.03052 -1.46491 D58 2.70494 0.00008 0.00000 -0.02257 -0.02323 2.68171 D59 -2.46235 -0.00002 0.00000 -0.02097 -0.02056 -2.48291 D60 1.67698 0.00002 0.00000 -0.01369 -0.01327 1.66371 D61 -0.90547 -0.00005 0.00000 0.07297 0.07340 -0.83207 D62 2.03164 0.00001 0.00000 -0.06268 -0.06271 1.96893 D63 0.43507 0.00000 0.00000 -0.06905 -0.06978 0.36529 D64 0.41676 -0.00002 0.00000 -0.12225 -0.12279 0.29397 D65 0.85567 0.00001 0.00000 -0.05094 -0.05239 0.80328 D66 2.34135 0.00000 0.00000 -0.05492 -0.05604 2.28530 D67 -1.38729 0.00003 0.00000 -0.06627 -0.06675 -1.45404 D68 0.08021 -0.00001 0.00000 -0.09118 -0.09065 -0.01045 D69 0.06190 -0.00003 0.00000 -0.14437 -0.14366 -0.08177 D70 0.50080 0.00000 0.00000 -0.07307 -0.07326 0.42754 D71 1.98648 -0.00001 0.00000 -0.07704 -0.07691 1.90957 D72 -1.74216 0.00002 0.00000 -0.08840 -0.08762 -1.82978 D73 -1.58831 -0.00001 0.00000 -0.02985 -0.02959 -1.61789 D74 -1.60661 -0.00003 0.00000 -0.08304 -0.08259 -1.68921 D75 -1.16771 0.00000 0.00000 -0.01174 -0.01219 -1.17990 D76 0.31797 -0.00001 0.00000 -0.01571 -0.01584 0.30212 D77 2.87251 0.00003 0.00000 -0.02706 -0.02655 2.84597 D78 1.19786 -0.00001 0.00000 -0.03546 -0.03615 1.16171 D79 1.17955 -0.00003 0.00000 -0.08866 -0.08915 1.09040 D80 1.61845 0.00000 0.00000 -0.01736 -0.01875 1.59970 D81 3.10413 -0.00001 0.00000 -0.02133 -0.02241 3.08173 D82 -0.62451 0.00002 0.00000 -0.03268 -0.03311 -0.65762 D83 -0.40893 0.00007 0.00000 -0.09363 -0.09185 -0.50077 D84 -2.33779 0.00000 0.00000 -0.01512 -0.01393 -2.35172 D85 1.39011 0.00002 0.00000 -0.06719 -0.06650 1.32362 D86 1.61294 0.00007 0.00000 -0.09635 -0.09572 1.51722 D87 -0.31592 0.00000 0.00000 -0.01785 -0.01780 -0.33372 D88 -2.87120 0.00003 0.00000 -0.06992 -0.07037 -2.94157 D89 -1.17321 0.00008 0.00000 -0.09193 -0.09026 -1.26347 D90 -3.10206 0.00001 0.00000 -0.01343 -0.01235 -3.11442 D91 0.62584 0.00004 0.00000 -0.06550 -0.06492 0.56092 D92 0.85780 -0.00007 0.00000 0.01221 0.00950 0.86730 D93 0.56149 -0.00004 0.00000 -0.07084 -0.06987 0.49162 D94 -1.38651 -0.00006 0.00000 0.02666 0.02715 -1.35936 D95 2.31265 -0.00007 0.00000 -0.02342 -0.02400 2.28864 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.197373 0.001800 NO RMS Displacement 0.039823 0.001200 NO Predicted change in Energy=-8.832179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011546 -2.477691 -0.413940 2 1 0 -0.077446 -3.106104 0.456190 3 6 0 -1.171945 -1.854600 -0.869365 4 1 0 -2.141296 -2.227781 -0.578122 5 1 0 -1.153069 -1.391542 -1.840748 6 6 0 1.224421 -1.990118 -0.797498 7 1 0 2.091807 -2.484753 -0.394452 8 1 0 1.358961 -1.601684 -1.788055 9 6 0 0.097243 0.398185 -0.220974 10 1 0 0.083384 1.033908 -1.088570 11 6 0 1.302607 -0.200656 0.142591 12 1 0 2.214145 0.199456 -0.263512 13 1 0 1.408162 -0.606163 1.137697 14 6 0 -1.108294 -0.128661 0.222240 15 1 0 -2.030269 0.329978 -0.087628 16 1 0 -1.161448 -0.607717 1.174797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075347 0.000000 3 C 1.393621 2.126332 0.000000 4 H 2.150638 2.469965 1.078762 0.000000 5 H 2.125694 3.061472 1.076273 1.808345 0.000000 6 C 1.382918 2.124151 2.401271 3.381222 2.664418 7 H 2.103456 2.411499 3.357785 4.244871 3.717002 8 H 2.129289 3.059931 2.704338 3.756026 2.521354 9 C 2.884395 3.573389 2.665763 3.469050 2.718469 10 H 3.577075 4.421748 3.157116 3.981001 2.824428 11 C 2.687306 3.231799 3.143723 4.060681 3.373750 12 H 3.484745 4.086085 4.006471 4.996030 4.044388 13 H 2.815273 2.986836 3.499121 4.262902 4.005978 14 C 2.669367 3.159517 2.043163 2.472645 2.419254 15 H 3.473431 3.989475 2.473906 2.606730 2.608935 16 H 2.709826 2.816628 2.394457 2.580200 3.115760 6 7 8 9 10 6 C 0.000000 7 H 1.076786 0.000000 8 H 1.072466 1.805271 0.000000 9 C 2.703129 3.509945 2.836751 0.000000 10 H 3.245216 4.110541 3.010436 1.075667 0.000000 11 C 2.022883 2.475552 2.386095 1.394163 2.127536 12 H 2.461489 2.690185 2.509916 2.126635 2.432524 13 H 2.386226 2.518720 3.090875 2.138506 3.066127 14 C 3.153799 4.021459 3.506911 1.388282 2.118936 15 H 4.059528 5.000836 4.255543 2.132778 2.442321 16 H 3.390184 4.070562 4.014837 2.131740 3.060616 11 12 13 14 15 11 C 0.000000 12 H 1.075133 0.000000 13 H 1.079728 1.806105 0.000000 14 C 2.413290 3.373754 2.720041 0.000000 15 H 3.382696 4.250061 3.768367 1.075363 0.000000 16 H 2.702353 3.756978 2.569878 1.067560 1.796618 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 -1.405878 -0.105862 -0.288116 2 1 0 -1.783612 -0.172226 -1.292748 3 6 0 -0.889402 -1.257961 0.301886 4 1 0 -1.145321 -2.231151 -0.086871 5 1 0 -0.696252 -1.244605 1.360602 6 6 0 -1.071413 1.135084 0.222420 7 1 0 -1.469025 1.996645 -0.286585 8 1 0 -0.958649 1.261807 1.281386 9 6 0 1.416463 0.079454 0.277376 10 1 0 1.804239 0.066328 1.280630 11 6 0 0.898136 1.275477 -0.217151 12 1 0 1.151798 2.189523 0.288898 13 1 0 0.763072 1.388379 -1.282432 14 6 0 1.058757 -1.131014 -0.300673 15 1 0 1.447509 -2.046394 0.108417 16 1 0 0.846263 -1.179371 -1.345753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984271 4.0058354 2.4709010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5734256792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618353070 A.U. after 13 cycles Convg = 0.2360D-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 -0.015674381 0.002440010 -0.004865444 2 1 0.000548633 -0.000325052 -0.000285181 3 6 0.002900859 -0.003468116 0.002339027 4 1 0.002772632 0.000231633 0.000349300 5 1 -0.001179311 -0.001079289 0.001494725 6 6 0.007792718 0.000544905 0.003496038 7 1 0.002280216 0.002916262 -0.001356030 8 1 -0.000741590 -0.000259645 -0.001170160 9 6 0.000041867 -0.004035888 0.003161241 10 1 0.000193220 0.000579512 0.000548901 11 6 -0.000822761 -0.002285925 0.002484354 12 1 0.001166642 -0.000087541 0.000579299 13 1 -0.000894352 0.002209911 -0.003520973 14 6 0.001010998 0.002546563 -0.007580871 15 1 -0.000168981 0.000211380 -0.000543146 16 1 0.000773592 -0.000138723 0.004868920 ------------------------------------------------------------------- Cartesian Forces: Max 0.015674381 RMS 0.003396165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006152069 RMS 0.000922703 Search for a saddle point. Step number 28 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 20 21 24 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03678 0.00021 0.00398 0.00616 0.00742 Eigenvalues --- 0.01083 0.01194 0.01257 0.01338 0.01424 Eigenvalues --- 0.01600 0.01647 0.01766 0.01910 0.01972 Eigenvalues --- 0.02031 0.02204 0.02443 0.02892 0.03682 Eigenvalues --- 0.04213 0.04403 0.04976 0.05635 0.06253 Eigenvalues --- 0.07364 0.08065 0.09162 0.18231 0.19173 Eigenvalues --- 0.20974 0.21978 0.24911 0.26512 0.27027 Eigenvalues --- 0.28710 0.30322 0.31156 0.32456 0.36688 Eigenvalues --- 0.39166 0.39252 Eigenvectors required to have negative eigenvalues: R19 R11 R14 R12 R20 1 0.30604 -0.30318 -0.18354 -0.16776 0.16739 R3 R16 D81 R13 D76 1 -0.16114 -0.15392 -0.14851 -0.14387 -0.13991 RFO step: Lambda0=2.000019543D-04 Lambda=-1.95910131D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01701201 RMS(Int)= 0.00051521 Iteration 2 RMS(Cart)= 0.00032985 RMS(Int)= 0.00027272 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00027272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03211 -0.00007 0.00000 0.00022 0.00022 2.03234 R2 2.63356 -0.00487 0.00000 -0.02521 -0.02547 2.60810 R3 2.61334 0.00615 0.00000 0.02234 0.02241 2.63575 R4 5.45072 -0.00165 0.00000 -0.00472 -0.00483 5.44589 R5 5.07827 0.00180 0.00000 0.04044 0.04007 5.11835 R6 5.32010 0.00080 0.00000 0.00492 0.00502 5.32512 R7 5.12083 -0.00090 0.00000 0.04175 0.04180 5.16262 R8 2.03856 -0.00189 0.00000 -0.00814 -0.00814 2.03042 R9 2.03386 -0.00076 0.00000 -0.00736 -0.00729 2.02657 R10 5.03756 -0.00025 0.00000 0.00923 0.00922 5.04678 R11 3.86102 0.00020 0.00000 -0.01440 -0.01454 3.84648 R12 4.67501 0.00039 0.00000 -0.00094 -0.00116 4.67385 R13 4.52487 0.00116 0.00000 0.04055 0.04095 4.56582 R14 4.67262 -0.00045 0.00000 -0.00933 -0.00931 4.66331 R15 5.13716 0.00047 0.00000 0.02361 0.02380 5.16096 R16 4.57173 -0.00087 0.00000 -0.03015 -0.03020 4.54153 R17 2.03483 0.00051 0.00000 -0.00111 -0.00041 2.03443 R18 2.02667 0.00033 0.00000 0.00607 0.00647 2.03314 R19 3.82270 -0.00054 0.00000 0.04314 0.04294 3.86563 R20 4.65154 -0.00049 0.00000 0.05642 0.05632 4.70786 R21 4.50931 -0.00112 0.00000 0.00661 0.00662 4.51593 R22 4.67811 -0.00078 0.00000 -0.03389 -0.03395 4.64417 R23 4.50907 0.00063 0.00000 0.04683 0.04649 4.55556 R24 2.03272 -0.00010 0.00000 0.00106 0.00106 2.03378 R25 2.63459 -0.00077 0.00000 -0.01750 -0.01729 2.61730 R26 2.62347 -0.00205 0.00000 0.00505 0.00500 2.62847 R27 2.03171 0.00109 0.00000 0.00096 0.00107 2.03277 R28 2.04039 -0.00300 0.00000 -0.02414 -0.02382 2.01657 R29 2.03214 -0.00006 0.00000 0.00195 0.00214 2.03428 R30 2.01740 0.00246 0.00000 0.02351 0.02355 2.04094 A1 2.06540 -0.00007 0.00000 0.00090 0.00067 2.06607 A2 2.07742 -0.00064 0.00000 -0.00801 -0.00806 2.06936 A3 2.13038 -0.00031 0.00000 0.02567 0.02547 2.15585 A4 1.93645 -0.00020 0.00000 0.01234 0.01241 1.94886 A5 1.54421 0.00046 0.00000 0.01791 0.01802 1.56223 A6 1.47350 -0.00048 0.00000 0.02670 0.02682 1.50032 A7 2.08967 0.00070 0.00000 0.01362 0.01360 2.10327 A8 1.66696 0.00055 0.00000 0.00309 0.00298 1.66994 A9 1.87841 -0.00009 0.00000 -0.00450 -0.00446 1.87395 A10 1.19536 -0.00005 0.00000 -0.00244 -0.00239 1.19297 A11 1.87399 -0.00029 0.00000 -0.01108 -0.01123 1.86276 A12 0.76886 -0.00088 0.00000 -0.00498 -0.00495 0.76391 A13 0.77952 0.00012 0.00000 -0.00399 -0.00422 0.77530 A14 1.04879 -0.00001 0.00000 -0.01624 -0.01638 1.03241 A15 0.96686 -0.00050 0.00000 -0.01611 -0.01608 0.95079 A16 2.10053 -0.00026 0.00000 -0.01397 -0.01389 2.08664 A17 2.06315 0.00045 0.00000 0.01167 0.01168 2.07484 A18 1.74888 0.00033 0.00000 0.00874 0.00854 1.75743 A19 2.19006 0.00026 0.00000 0.00893 0.00879 2.19885 A20 1.99135 -0.00033 0.00000 -0.00091 -0.00096 1.99039 A21 2.28431 -0.00016 0.00000 0.00557 0.00530 2.28961 A22 1.47907 0.00028 0.00000 0.01116 0.01125 1.49032 A23 1.52438 -0.00011 0.00000 0.00043 0.00071 1.52509 A24 1.48204 -0.00042 0.00000 -0.01497 -0.01497 1.46707 A25 2.14884 0.00010 0.00000 -0.00778 -0.00801 2.14083 A26 0.85274 -0.00025 0.00000 0.00237 0.00234 0.85508 A27 0.86348 -0.00015 0.00000 -0.00606 -0.00631 0.85717 A28 0.75528 0.00024 0.00000 0.00216 0.00207 0.75735 A29 2.04223 0.00254 0.00000 0.07364 0.07334 2.11557 A30 2.08977 -0.00188 0.00000 -0.03888 -0.03920 2.05057 A31 2.23041 -0.00068 0.00000 -0.01197 -0.01198 2.21843 A32 1.99439 -0.00024 0.00000 -0.00976 -0.00974 1.98465 A33 1.57432 -0.00123 0.00000 -0.06552 -0.06455 1.50978 A34 1.47147 0.00087 0.00000 -0.01462 -0.01393 1.45754 A35 1.39768 0.00089 0.00000 0.02484 0.02475 1.42243 A36 2.12860 0.00017 0.00000 0.00259 0.00176 2.13036 A37 0.76295 -0.00016 0.00000 -0.01177 -0.01171 0.75124 A38 0.77614 -0.00079 0.00000 -0.00411 -0.00418 0.77196 A39 2.13508 -0.00016 0.00000 -0.02114 -0.02106 2.11402 A40 1.17042 -0.00028 0.00000 -0.00305 -0.00332 1.16709 A41 1.87248 0.00029 0.00000 -0.00804 -0.00800 1.86448 A42 1.68310 0.00042 0.00000 0.01402 0.01378 1.69688 A43 1.47322 0.00044 0.00000 -0.00686 -0.00654 1.46668 A44 1.84444 0.00030 0.00000 0.02577 0.02541 1.86985 A45 2.06613 -0.00076 0.00000 -0.00335 -0.00309 2.06304 A46 2.06076 -0.00038 0.00000 -0.00183 -0.00187 2.05889 A47 2.09961 0.00122 0.00000 0.00407 0.00380 2.10341 A48 0.83547 0.00187 0.00000 0.02208 0.02162 0.85709 A49 0.85855 0.00058 0.00000 -0.01268 -0.01270 0.84585 A50 2.28065 0.00086 0.00000 0.01224 0.01224 2.29289 A51 1.79811 0.00009 0.00000 -0.01724 -0.01717 1.78094 A52 0.76003 0.00013 0.00000 -0.00186 -0.00181 0.75822 A53 2.23365 0.00039 0.00000 -0.00511 -0.00650 2.22715 A54 1.56193 -0.00120 0.00000 -0.02142 -0.02110 1.54083 A55 1.39210 0.00117 0.00000 0.00731 0.00815 1.40025 A56 1.63246 -0.00029 0.00000 -0.03448 -0.03429 1.59818 A57 1.46345 0.00024 0.00000 0.03056 0.03073 1.49419 A58 2.12103 0.00080 0.00000 -0.00907 -0.00968 2.11135 A59 2.06538 0.00088 0.00000 0.00610 0.00639 2.07177 A60 2.07851 -0.00137 0.00000 0.00906 0.00887 2.08738 A61 1.98778 0.00032 0.00000 -0.00479 -0.00500 1.98278 A62 0.75699 -0.00049 0.00000 0.00001 0.00000 0.75699 A63 2.19150 0.00008 0.00000 0.00898 0.00879 2.20029 A64 1.48129 0.00037 0.00000 0.01347 0.01337 1.49466 A65 1.45762 -0.00011 0.00000 0.01871 0.01901 1.47663 A66 1.53184 0.00006 0.00000 -0.00281 -0.00291 1.52893 A67 2.12434 -0.00026 0.00000 0.02567 0.02584 2.15018 A68 2.08364 0.00069 0.00000 0.00733 0.00708 2.09072 A69 2.09254 -0.00054 0.00000 -0.02862 -0.02896 2.06358 A70 1.98866 -0.00040 0.00000 0.00083 0.00057 1.98923 A71 1.33399 -0.00098 0.00000 -0.02706 -0.02714 1.30686 D1 -0.34199 0.00008 0.00000 0.03203 0.03204 -0.30995 D2 -2.93064 0.00045 0.00000 0.03850 0.03843 -2.89221 D3 1.54673 0.00055 0.00000 0.03878 0.03870 1.58543 D4 1.51994 0.00047 0.00000 0.04305 0.04304 1.56297 D5 3.13934 0.00027 0.00000 0.01259 0.01272 -3.13112 D6 0.55070 0.00064 0.00000 0.01906 0.01911 0.56980 D7 -1.25512 0.00075 0.00000 0.01934 0.01938 -1.23574 D8 -1.28191 0.00066 0.00000 0.02362 0.02371 -1.25820 D9 -2.39096 -0.00002 0.00000 0.01483 0.01486 -2.37610 D10 1.30358 0.00035 0.00000 0.02130 0.02125 1.32483 D11 -0.50223 0.00046 0.00000 0.02158 0.02152 -0.48071 D12 -0.52903 0.00037 0.00000 0.02585 0.02586 -0.50317 D13 -2.05290 -0.00040 0.00000 0.01277 0.01271 -2.04019 D14 1.64164 -0.00003 0.00000 0.01924 0.01910 1.66074 D15 -0.16417 0.00008 0.00000 0.01952 0.01936 -0.14481 D16 -0.19097 -0.00001 0.00000 0.02380 0.02370 -0.16727 D17 0.30810 -0.00012 0.00000 -0.05366 -0.05409 0.25400 D18 2.84469 0.00056 0.00000 -0.01260 -0.01272 2.83197 D19 -1.67457 -0.00033 0.00000 -0.02011 -0.02012 -1.69469 D20 3.10761 -0.00020 0.00000 -0.03232 -0.03303 3.07458 D21 -0.63897 0.00048 0.00000 0.00874 0.00834 -0.63064 D22 1.12494 -0.00041 0.00000 0.00123 0.00095 1.12589 D23 2.32763 -0.00039 0.00000 -0.02366 -0.02437 2.30326 D24 -1.41896 0.00029 0.00000 0.01740 0.01700 -1.40196 D25 0.34496 -0.00059 0.00000 0.00989 0.00961 0.35457 D26 1.93612 -0.00108 0.00000 -0.03089 -0.03133 1.90480 D27 -1.81046 -0.00040 0.00000 0.01017 0.01004 -1.80042 D28 -0.04655 -0.00129 0.00000 0.00266 0.00265 -0.04390 D29 -2.42593 -0.00044 0.00000 0.00649 0.00626 -2.41967 D30 -3.05369 -0.00013 0.00000 -0.01879 -0.01888 -3.07258 D31 -1.13930 -0.00070 0.00000 -0.01786 -0.01795 -1.15725 D32 1.90901 0.00030 0.00000 0.02182 0.02169 1.93069 D33 1.28125 0.00061 0.00000 -0.00346 -0.00346 1.27779 D34 -3.08754 0.00004 0.00000 -0.00253 -0.00253 -3.09007 D35 3.05148 -0.00052 0.00000 0.02584 0.02560 3.07707 D36 2.42372 -0.00022 0.00000 0.00056 0.00045 2.42417 D37 -1.94507 -0.00078 0.00000 0.00148 0.00138 -1.94369 D38 -1.77719 -0.00070 0.00000 0.00666 0.00664 -1.77055 D39 -2.40495 -0.00040 0.00000 -0.01862 -0.01851 -2.42346 D40 -0.49055 -0.00096 0.00000 -0.01769 -0.01758 -0.50813 D41 1.41970 0.00072 0.00000 0.00224 0.00291 1.42261 D42 2.45504 -0.00028 0.00000 -0.00390 -0.00380 2.45125 D43 2.07476 -0.00018 0.00000 -0.03499 -0.03506 2.03970 D44 -2.71323 0.00085 0.00000 0.00938 0.00991 -2.70332 D45 -1.67788 -0.00015 0.00000 0.00324 0.00320 -1.67468 D46 -2.05817 -0.00005 0.00000 -0.02785 -0.02806 -2.08622 D47 2.64332 0.00024 0.00000 0.01789 0.01858 2.66191 D48 -2.60451 -0.00076 0.00000 0.01175 0.01187 -2.59264 D49 -2.98480 -0.00066 0.00000 -0.01934 -0.01939 -3.00419 D50 -3.06277 0.00001 0.00000 0.03148 0.03120 -3.03157 D51 1.14862 0.00085 0.00000 0.03246 0.03232 1.18094 D52 0.61921 -0.00006 0.00000 0.02041 0.02043 0.63964 D53 1.15965 -0.00009 0.00000 0.02835 0.02827 1.18792 D54 1.61472 -0.00095 0.00000 0.02617 0.02624 1.64096 D55 -1.87488 -0.00039 0.00000 -0.04557 -0.04562 -1.92050 D56 2.27174 0.00016 0.00000 -0.04540 -0.04559 2.22616 D57 -1.46491 0.00046 0.00000 -0.01003 -0.01000 -1.47491 D58 2.68171 0.00100 0.00000 -0.00986 -0.00996 2.67175 D59 -2.48291 -0.00007 0.00000 -0.01499 -0.01493 -2.49784 D60 1.66371 0.00048 0.00000 -0.01482 -0.01489 1.64882 D61 -0.83207 -0.00102 0.00000 -0.02395 -0.02379 -0.85587 D62 1.96893 -0.00039 0.00000 0.00233 0.00209 1.97102 D63 0.36529 0.00047 0.00000 0.01881 0.01864 0.38392 D64 0.29397 0.00100 0.00000 0.05464 0.05479 0.34877 D65 0.80328 0.00031 0.00000 0.00638 0.00620 0.80948 D66 2.28530 0.00044 0.00000 0.02271 0.02262 2.30792 D67 -1.45404 0.00026 0.00000 0.03954 0.03967 -1.41437 D68 -0.01045 0.00058 0.00000 0.02577 0.02580 0.01535 D69 -0.08177 0.00111 0.00000 0.06160 0.06196 -0.01981 D70 0.42754 0.00041 0.00000 0.01335 0.01337 0.44091 D71 1.90957 0.00055 0.00000 0.02968 0.02978 1.93935 D72 -1.82978 0.00036 0.00000 0.04651 0.04683 -1.78295 D73 -1.61789 0.00013 0.00000 0.02064 0.02051 -1.59739 D74 -1.68921 0.00065 0.00000 0.05648 0.05666 -1.63254 D75 -1.17990 -0.00004 0.00000 0.00822 0.00807 -1.17183 D76 0.30212 0.00009 0.00000 0.02455 0.02449 0.32661 D77 2.84597 -0.00009 0.00000 0.04138 0.04154 2.88750 D78 1.16171 0.00029 0.00000 0.01682 0.01654 1.17825 D79 1.09040 0.00082 0.00000 0.05266 0.05270 1.14309 D80 1.59970 0.00013 0.00000 0.00440 0.00410 1.60381 D81 3.08173 0.00026 0.00000 0.02073 0.02052 3.10224 D82 -0.65762 0.00008 0.00000 0.03756 0.03757 -0.62005 D83 -0.50077 0.00145 0.00000 0.02738 0.02739 -0.47338 D84 -2.35172 0.00023 0.00000 -0.00606 -0.00610 -2.35782 D85 1.32362 0.00088 0.00000 0.03621 0.03585 1.35947 D86 1.51722 0.00124 0.00000 0.00220 0.00220 1.51942 D87 -0.33372 0.00002 0.00000 -0.03124 -0.03129 -0.36501 D88 -2.94157 0.00067 0.00000 0.01103 0.01066 -2.93091 D89 -1.26347 0.00116 0.00000 0.00633 0.00641 -1.25706 D90 -3.11442 -0.00006 0.00000 -0.02712 -0.02708 -3.14149 D91 0.56092 0.00058 0.00000 0.01515 0.01487 0.57579 D92 0.86730 -0.00113 0.00000 -0.01088 -0.01063 0.85667 D93 0.49162 -0.00032 0.00000 0.00036 0.00064 0.49226 D94 -1.35936 -0.00099 0.00000 -0.02496 -0.02415 -1.38351 D95 2.28864 -0.00070 0.00000 0.01262 0.01288 2.30152 Item Value Threshold Converged? Maximum Force 0.006152 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.093787 0.001800 NO RMS Displacement 0.017002 0.001200 NO Predicted change in Energy=-9.712260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026886 -2.480573 -0.422255 2 1 0 -0.091609 -3.131731 0.431226 3 6 0 -1.178289 -1.859993 -0.862657 4 1 0 -2.135475 -2.238755 -0.554783 5 1 0 -1.181153 -1.401368 -1.832055 6 6 0 1.226221 -1.998066 -0.799499 7 1 0 2.131489 -2.435124 -0.414173 8 1 0 1.326706 -1.601498 -1.794574 9 6 0 0.109623 0.391348 -0.226199 10 1 0 0.110072 1.009683 -1.107068 11 6 0 1.302764 -0.194589 0.162845 12 1 0 2.224602 0.208929 -0.217305 13 1 0 1.390412 -0.612673 1.140740 14 6 0 -1.106230 -0.128586 0.205134 15 1 0 -2.026597 0.336075 -0.104479 16 1 0 -1.150236 -0.579021 1.185754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075466 0.000000 3 C 1.380146 2.114787 0.000000 4 H 2.126543 2.438649 1.074455 0.000000 5 H 2.117676 3.050197 1.072417 1.800937 0.000000 6 C 1.394776 2.129919 2.409298 3.379173 2.686572 7 H 2.158869 2.478332 3.389180 4.273794 3.748685 8 H 2.118547 3.050806 2.685197 3.732274 2.516110 9 C 2.881840 3.589539 2.670643 3.473597 2.731063 10 H 3.559440 4.422481 3.155099 3.987462 2.829494 11 C 2.708512 3.262378 3.159248 4.063876 3.406726 12 H 3.513492 4.116484 4.034425 5.011519 4.098737 13 H 2.817931 3.007565 3.488213 4.236840 4.009051 14 C 2.662789 3.177964 2.035471 2.467718 2.403274 15 H 3.468909 4.007098 2.473292 2.616176 2.591911 16 H 2.731943 2.864670 2.416127 2.599016 3.128000 6 7 8 9 10 6 C 0.000000 7 H 1.076572 0.000000 8 H 1.075889 1.802253 0.000000 9 C 2.699030 3.480261 2.812921 0.000000 10 H 3.222877 4.053754 2.961609 1.076229 0.000000 11 C 2.045604 2.457587 2.410696 1.385013 2.117891 12 H 2.491293 2.653006 2.563521 2.122850 2.429840 13 H 2.389728 2.507643 3.098048 2.125323 3.053514 14 C 3.153501 4.023243 3.476705 1.390927 2.120594 15 H 4.063507 5.006509 4.225547 2.140399 2.454442 16 H 3.406239 4.095681 4.007874 2.126611 3.060946 11 12 13 14 15 11 C 0.000000 12 H 1.075698 0.000000 13 H 1.067125 1.793095 0.000000 14 C 2.410269 3.374435 2.709782 0.000000 15 H 3.381968 4.254596 3.758542 1.076496 0.000000 16 H 2.685394 3.738847 2.541269 1.080021 1.808345 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 -1.411053 0.072602 -0.284659 2 1 0 -1.817660 0.065508 -1.280273 3 6 0 -1.054899 -1.132026 0.287029 4 1 0 -1.439235 -2.047627 -0.123354 5 1 0 -0.870623 -1.169902 1.342815 6 6 0 -0.913905 1.272322 0.224182 7 1 0 -1.134875 2.213446 -0.249595 8 1 0 -0.784852 1.344189 1.289883 9 6 0 1.408758 -0.101145 0.284095 10 1 0 1.769821 -0.154052 1.296568 11 6 0 1.076759 1.142019 -0.228335 12 1 0 1.462033 2.020874 0.257776 13 1 0 0.942643 1.259734 -1.280433 14 6 0 0.893939 -1.260609 -0.286240 15 1 0 1.159691 -2.220779 0.121551 16 1 0 0.715465 -1.270367 -1.351368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941292 3.9974320 2.4629265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4765335765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618464426 A.U. after 14 cycles Convg = 0.2560D-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 0.013977173 -0.005286485 0.001744863 2 1 0.000190430 0.000885077 0.001068634 3 6 -0.004654021 0.004677716 0.000100816 4 1 -0.000614406 -0.000464626 0.000526104 5 1 -0.000685895 0.000266700 -0.001278708 6 6 -0.005099899 0.003317501 -0.002360852 7 1 -0.002973769 -0.002914673 0.000117946 8 1 0.001357263 0.000927226 0.001357941 9 6 -0.004713112 -0.000440040 -0.000352323 10 1 0.000179682 0.001187693 0.001076630 11 6 0.001657384 0.000167213 -0.004265458 12 1 0.000480900 -0.001183143 -0.000996011 13 1 -0.000823178 -0.001348807 0.005237268 14 6 0.001650860 -0.001391132 0.002669132 15 1 0.000923894 -0.000446082 -0.000830448 16 1 -0.000853306 0.002045863 -0.003815532 ------------------------------------------------------------------- Cartesian Forces: Max 0.013977173 RMS 0.003065431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005024011 RMS 0.000817956 Search for a saddle point. Step number 29 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 14 15 19 21 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03931 0.00101 0.00373 0.00662 0.00800 Eigenvalues --- 0.01084 0.01227 0.01260 0.01325 0.01476 Eigenvalues --- 0.01607 0.01666 0.01800 0.01931 0.01976 Eigenvalues --- 0.02064 0.02197 0.02462 0.03161 0.03703 Eigenvalues --- 0.04180 0.04541 0.05079 0.05926 0.06442 Eigenvalues --- 0.07571 0.08244 0.09505 0.18469 0.19554 Eigenvalues --- 0.21472 0.22456 0.24939 0.26587 0.27137 Eigenvalues --- 0.28809 0.30394 0.31304 0.32464 0.36943 Eigenvalues --- 0.39173 0.39255 Eigenvectors required to have negative eigenvalues: R19 R11 R20 R14 R3 1 -0.31473 0.29298 -0.18571 0.17521 0.16432 R12 D17 R16 R21 D20 1 0.16236 0.15667 0.15577 -0.15083 0.14300 RFO step: Lambda0=4.036332132D-05 Lambda=-1.62338982D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02365551 RMS(Int)= 0.00077143 Iteration 2 RMS(Cart)= 0.00041917 RMS(Int)= 0.00040107 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00040107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03234 0.00030 0.00000 0.00069 0.00069 2.03303 R2 2.60810 0.00502 0.00000 0.01688 0.01776 2.62586 R3 2.63575 -0.00373 0.00000 -0.01156 -0.01124 2.62450 R4 5.44589 0.00111 0.00000 -0.00082 -0.00115 5.44474 R5 5.11835 -0.00167 0.00000 -0.04524 -0.04592 5.07243 R6 5.32512 -0.00083 0.00000 -0.04267 -0.04250 5.28262 R7 5.16262 0.00111 0.00000 0.09496 0.09425 5.25688 R8 2.03042 0.00043 0.00000 0.00200 0.00236 2.03279 R9 2.02657 0.00061 0.00000 0.00434 0.00471 2.03128 R10 5.04678 -0.00066 0.00000 0.00580 0.00507 5.05186 R11 3.84648 -0.00028 0.00000 -0.00885 -0.00915 3.83733 R12 4.67385 -0.00089 0.00000 -0.02377 -0.02373 4.65012 R13 4.56582 -0.00104 0.00000 -0.00821 -0.00819 4.55763 R14 4.66331 0.00037 0.00000 0.00009 0.00027 4.66358 R15 5.16096 -0.00004 0.00000 0.04811 0.04792 5.20888 R16 4.54153 0.00045 0.00000 -0.02204 -0.02190 4.51963 R17 2.03443 -0.00125 0.00000 -0.00318 -0.00301 2.03142 R18 2.03314 -0.00034 0.00000 -0.00340 -0.00324 2.02990 R19 3.86563 -0.00026 0.00000 -0.04330 -0.04331 3.82232 R20 4.70786 -0.00022 0.00000 -0.06059 -0.06033 4.64753 R21 4.51593 0.00145 0.00000 0.02379 0.02389 4.53982 R22 4.64417 0.00027 0.00000 0.00836 0.00855 4.65271 R23 4.55556 -0.00098 0.00000 -0.03751 -0.03761 4.51794 R24 2.03378 -0.00020 0.00000 -0.00051 -0.00051 2.03327 R25 2.61730 0.00199 0.00000 0.01285 0.01304 2.63033 R26 2.62847 -0.00128 0.00000 -0.01155 -0.01068 2.61779 R27 2.03277 0.00036 0.00000 0.00166 0.00177 2.03455 R28 2.01657 0.00320 0.00000 0.01799 0.01827 2.03484 R29 2.03428 -0.00007 0.00000 -0.00205 -0.00172 2.03256 R30 2.04094 -0.00209 0.00000 -0.01314 -0.01288 2.02806 A1 2.06607 0.00016 0.00000 -0.00372 -0.00323 2.06284 A2 2.06936 0.00040 0.00000 -0.00161 -0.00179 2.06757 A3 2.15585 -0.00007 0.00000 0.00852 0.00845 2.16430 A4 1.94886 -0.00018 0.00000 -0.01185 -0.01193 1.93694 A5 1.56223 -0.00088 0.00000 -0.01858 -0.01809 1.54414 A6 1.50032 0.00058 0.00000 0.03223 0.03220 1.53252 A7 2.10327 -0.00067 0.00000 0.00234 0.00189 2.10517 A8 1.66994 -0.00047 0.00000 0.00664 0.00594 1.67588 A9 1.87395 -0.00014 0.00000 -0.01236 -0.01367 1.86028 A10 1.19297 0.00023 0.00000 -0.01297 -0.01304 1.17993 A11 1.86276 -0.00013 0.00000 -0.00788 -0.00843 1.85433 A12 0.76391 0.00087 0.00000 0.00365 0.00369 0.76759 A13 0.77530 -0.00070 0.00000 -0.00984 -0.00958 0.76572 A14 1.03241 -0.00027 0.00000 -0.00496 -0.00473 1.02768 A15 0.95079 -0.00003 0.00000 -0.00998 -0.00983 0.94096 A16 2.08664 -0.00023 0.00000 -0.00983 -0.00975 2.07689 A17 2.07484 0.00014 0.00000 0.00507 0.00538 2.08021 A18 1.75743 -0.00040 0.00000 0.01777 0.01714 1.77456 A19 2.19885 -0.00029 0.00000 0.02187 0.02029 2.21914 A20 1.99039 0.00009 0.00000 -0.00215 -0.00242 1.98797 A21 2.28961 -0.00001 0.00000 0.00108 0.00045 2.29006 A22 1.49032 0.00034 0.00000 0.02492 0.02545 1.51577 A23 1.52509 0.00028 0.00000 -0.01927 -0.01863 1.50645 A24 1.46707 0.00001 0.00000 -0.03636 -0.03587 1.43121 A25 2.14083 -0.00019 0.00000 -0.01374 -0.01471 2.12613 A26 0.85508 -0.00026 0.00000 -0.00378 -0.00339 0.85169 A27 0.85717 -0.00044 0.00000 -0.00434 -0.00395 0.85322 A28 0.75735 -0.00020 0.00000 0.00067 0.00060 0.75795 A29 2.11557 -0.00270 0.00000 -0.04860 -0.04847 2.06710 A30 2.05057 0.00217 0.00000 0.03031 0.03017 2.08073 A31 2.21843 0.00070 0.00000 0.01025 0.00919 2.22761 A32 1.98465 0.00007 0.00000 0.00277 0.00262 1.98727 A33 1.50978 0.00126 0.00000 0.01967 0.01989 1.52966 A34 1.45754 -0.00031 0.00000 0.03457 0.03497 1.49251 A35 1.42243 -0.00094 0.00000 0.00402 0.00412 1.42655 A36 2.13036 0.00014 0.00000 0.00498 0.00445 2.13482 A37 0.75124 0.00063 0.00000 0.00912 0.00897 0.76021 A38 0.77196 0.00096 0.00000 0.00200 0.00227 0.77423 A39 2.11402 0.00044 0.00000 -0.00163 -0.00191 2.11211 A40 1.16709 0.00055 0.00000 0.01536 0.01515 1.18224 A41 1.86448 -0.00003 0.00000 0.01932 0.01931 1.88379 A42 1.69688 -0.00019 0.00000 -0.01339 -0.01375 1.68312 A43 1.46668 -0.00017 0.00000 0.01952 0.01993 1.48661 A44 1.86985 -0.00004 0.00000 0.00376 0.00302 1.87287 A45 2.06304 0.00038 0.00000 -0.00160 -0.00162 2.06142 A46 2.05889 0.00014 0.00000 0.00428 0.00447 2.06336 A47 2.10341 -0.00051 0.00000 -0.00353 -0.00381 2.09960 A48 0.85709 -0.00152 0.00000 -0.01075 -0.01086 0.84624 A49 0.84585 0.00003 0.00000 0.01319 0.01334 0.85919 A50 2.29289 -0.00078 0.00000 -0.00771 -0.00825 2.28465 A51 1.78094 0.00000 0.00000 -0.00372 -0.00400 1.77694 A52 0.75822 -0.00024 0.00000 0.00171 0.00167 0.75990 A53 2.22715 -0.00044 0.00000 -0.00731 -0.00782 2.21934 A54 1.54083 0.00073 0.00000 -0.01449 -0.01428 1.52655 A55 1.40025 -0.00039 0.00000 0.03843 0.03844 1.43869 A56 1.59818 0.00058 0.00000 -0.01149 -0.01186 1.58632 A57 1.49419 -0.00072 0.00000 -0.00772 -0.00744 1.48674 A58 2.11135 -0.00010 0.00000 0.03657 0.03650 2.14785 A59 2.07177 -0.00007 0.00000 0.00846 0.00852 2.08030 A60 2.08738 0.00007 0.00000 -0.02037 -0.02020 2.06718 A61 1.98278 0.00007 0.00000 0.00453 0.00443 1.98721 A62 0.75699 0.00016 0.00000 0.00243 0.00246 0.75945 A63 2.20029 0.00026 0.00000 0.01187 0.01060 2.21089 A64 1.49466 -0.00017 0.00000 0.01426 0.01468 1.50934 A65 1.47663 0.00004 0.00000 -0.02014 -0.01970 1.45693 A66 1.52893 -0.00052 0.00000 -0.03683 -0.03644 1.49249 A67 2.15018 0.00030 0.00000 0.00648 0.00541 2.15559 A68 2.09072 -0.00048 0.00000 -0.00848 -0.00806 2.08266 A69 2.06358 0.00022 0.00000 0.00224 0.00258 2.06616 A70 1.98923 0.00023 0.00000 0.00304 0.00239 1.99162 A71 1.30686 0.00077 0.00000 -0.02336 -0.02373 1.28313 D1 -0.30995 -0.00025 0.00000 0.01773 0.01797 -0.29198 D2 -2.89221 -0.00028 0.00000 0.03183 0.03175 -2.86046 D3 1.58543 -0.00033 0.00000 0.03076 0.03066 1.61609 D4 1.56297 -0.00020 0.00000 0.06342 0.06382 1.62679 D5 -3.13112 0.00005 0.00000 0.02848 0.02908 -3.10204 D6 0.56980 0.00002 0.00000 0.04258 0.04286 0.61266 D7 -1.23574 -0.00003 0.00000 0.04150 0.04177 -1.19397 D8 -1.25820 0.00010 0.00000 0.07417 0.07493 -1.18327 D9 -2.37610 0.00021 0.00000 0.02911 0.02969 -2.34640 D10 1.32483 0.00019 0.00000 0.04321 0.04347 1.36830 D11 -0.48071 0.00013 0.00000 0.04213 0.04238 -0.43833 D12 -0.50317 0.00027 0.00000 0.07480 0.07554 -0.42763 D13 -2.04019 0.00084 0.00000 0.04902 0.04896 -1.99123 D14 1.66074 0.00081 0.00000 0.06312 0.06273 1.72347 D15 -0.14481 0.00075 0.00000 0.06205 0.06164 -0.08316 D16 -0.16727 0.00089 0.00000 0.09471 0.09480 -0.07246 D17 0.25400 0.00066 0.00000 0.03251 0.03237 0.28637 D18 2.83197 -0.00015 0.00000 0.00415 0.00423 2.83620 D19 -1.69469 0.00086 0.00000 0.04304 0.04364 -1.65105 D20 3.07458 0.00032 0.00000 0.02136 0.02097 3.09556 D21 -0.63064 -0.00050 0.00000 -0.00699 -0.00716 -0.63780 D22 1.12589 0.00051 0.00000 0.03189 0.03225 1.15814 D23 2.30326 0.00061 0.00000 0.03729 0.03716 2.34042 D24 -1.40196 -0.00020 0.00000 0.00894 0.00902 -1.39293 D25 0.35457 0.00081 0.00000 0.04782 0.04844 0.40300 D26 1.90480 0.00142 0.00000 0.06580 0.06524 1.97004 D27 -1.80042 0.00061 0.00000 0.03744 0.03710 -1.76332 D28 -0.04390 0.00162 0.00000 0.07633 0.07651 0.03262 D29 -2.41967 0.00064 0.00000 0.00930 0.00900 -2.41067 D30 -3.07258 -0.00003 0.00000 -0.05292 -0.05305 -3.12563 D31 -1.15725 0.00030 0.00000 -0.03993 -0.03991 -1.19716 D32 1.93069 0.00001 0.00000 0.01997 0.02006 1.95075 D33 1.27779 -0.00066 0.00000 -0.04225 -0.04199 1.23580 D34 -3.09007 -0.00033 0.00000 -0.02926 -0.02885 -3.11892 D35 3.07707 0.00093 0.00000 0.06578 0.06576 -3.14035 D36 2.42417 0.00026 0.00000 0.00357 0.00371 2.42788 D37 -1.94369 0.00059 0.00000 0.01656 0.01685 -1.92684 D38 -1.77055 0.00075 0.00000 0.05462 0.05445 -1.71610 D39 -2.42346 0.00008 0.00000 -0.00760 -0.00760 -2.43105 D40 -0.50813 0.00041 0.00000 0.00539 0.00554 -0.50258 D41 1.42261 -0.00048 0.00000 -0.00863 -0.00818 1.41444 D42 2.45125 -0.00005 0.00000 -0.00698 -0.00706 2.44418 D43 2.03970 -0.00028 0.00000 -0.06113 -0.06089 1.97881 D44 -2.70332 -0.00062 0.00000 -0.01381 -0.01322 -2.71653 D45 -1.67468 -0.00019 0.00000 -0.01217 -0.01210 -1.68679 D46 -2.08622 -0.00042 0.00000 -0.06631 -0.06593 -2.15216 D47 2.66191 0.00026 0.00000 0.03998 0.04022 2.70213 D48 -2.59264 0.00068 0.00000 0.04163 0.04133 -2.55131 D49 -3.00419 0.00045 0.00000 -0.01252 -0.01249 -3.01668 D50 -3.03157 -0.00021 0.00000 -0.02642 -0.02620 -3.05777 D51 1.18094 -0.00080 0.00000 -0.03387 -0.03339 1.14755 D52 0.63964 -0.00012 0.00000 0.00390 0.00395 0.64359 D53 1.18792 0.00032 0.00000 0.00926 0.00930 1.19722 D54 1.64096 0.00130 0.00000 0.01860 0.01875 1.65971 D55 -1.92050 -0.00021 0.00000 -0.06481 -0.06463 -1.98513 D56 2.22616 -0.00054 0.00000 -0.06379 -0.06327 2.16289 D57 -1.47491 0.00023 0.00000 0.01796 0.01764 -1.45728 D58 2.67175 -0.00010 0.00000 0.01899 0.01900 2.69074 D59 -2.49784 0.00016 0.00000 0.01306 0.01318 -2.48465 D60 1.64882 -0.00016 0.00000 0.01408 0.01454 1.66337 D61 -0.85587 0.00029 0.00000 -0.04378 -0.04368 -0.89955 D62 1.97102 0.00092 0.00000 0.05516 0.05485 2.02587 D63 0.38392 -0.00028 0.00000 0.04092 0.04068 0.42461 D64 0.34877 -0.00113 0.00000 0.04567 0.04536 0.39413 D65 0.80948 0.00003 0.00000 0.04065 0.04040 0.84988 D66 2.30792 -0.00046 0.00000 0.02546 0.02514 2.33306 D67 -1.41437 -0.00031 0.00000 0.01324 0.01330 -1.40107 D68 0.01535 -0.00036 0.00000 0.05163 0.05175 0.06710 D69 -0.01981 -0.00121 0.00000 0.05638 0.05643 0.03663 D70 0.44091 -0.00005 0.00000 0.05136 0.05147 0.49238 D71 1.93935 -0.00055 0.00000 0.03616 0.03621 1.97555 D72 -1.78295 -0.00039 0.00000 0.02394 0.02437 -1.75857 D73 -1.59739 -0.00026 0.00000 0.02702 0.02704 -1.57035 D74 -1.63254 -0.00112 0.00000 0.03177 0.03172 -1.60083 D75 -1.17183 0.00005 0.00000 0.02675 0.02675 -1.14508 D76 0.32661 -0.00045 0.00000 0.01155 0.01149 0.33810 D77 2.88750 -0.00029 0.00000 -0.00067 -0.00034 2.88716 D78 1.17825 -0.00018 0.00000 0.02534 0.02507 1.20332 D79 1.14309 -0.00104 0.00000 0.03009 0.02975 1.17284 D80 1.60381 0.00013 0.00000 0.02507 0.02479 1.62859 D81 3.10224 -0.00037 0.00000 0.00988 0.00952 3.11177 D82 -0.62005 -0.00021 0.00000 -0.00234 -0.00231 -0.62236 D83 -0.47338 -0.00086 0.00000 0.04769 0.04809 -0.42529 D84 -2.35782 -0.00037 0.00000 0.02451 0.02486 -2.33296 D85 1.35947 -0.00040 0.00000 0.02947 0.02978 1.38924 D86 1.51942 -0.00017 0.00000 0.05082 0.05092 1.57034 D87 -0.36501 0.00032 0.00000 0.02764 0.02769 -0.33732 D88 -2.93091 0.00029 0.00000 0.03260 0.03261 -2.89830 D89 -1.25706 -0.00030 0.00000 0.05369 0.05414 -1.20292 D90 -3.14149 0.00019 0.00000 0.03051 0.03090 -3.11059 D91 0.57579 0.00016 0.00000 0.03547 0.03582 0.61161 D92 0.85667 0.00077 0.00000 -0.00110 -0.00231 0.85436 D93 0.49226 0.00090 0.00000 0.04808 0.04816 0.54042 D94 -1.38351 0.00037 0.00000 -0.00344 -0.00359 -1.38710 D95 2.30152 0.00057 0.00000 0.00492 0.00445 2.30597 Item Value Threshold Converged? Maximum Force 0.005024 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.120344 0.001800 NO RMS Displacement 0.023618 0.001200 NO Predicted change in Energy=-9.471915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004654 -2.480719 -0.431831 2 1 0 -0.042054 -3.142713 0.415390 3 6 0 -1.183264 -1.866728 -0.837697 4 1 0 -2.122456 -2.260336 -0.491100 5 1 0 -1.232126 -1.419509 -1.813933 6 6 0 1.227941 -1.972614 -0.820908 7 1 0 2.117816 -2.449511 -0.451756 8 1 0 1.335551 -1.553263 -1.803973 9 6 0 0.112465 0.390977 -0.228983 10 1 0 0.133672 1.008571 -1.109789 11 6 0 1.298554 -0.214273 0.176337 12 1 0 2.236194 0.177024 -0.179845 13 1 0 1.348957 -0.630705 1.168066 14 6 0 -1.108105 -0.115181 0.186944 15 1 0 -2.015590 0.347219 -0.158805 16 1 0 -1.177484 -0.534182 1.172535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075834 0.000000 3 C 1.389544 2.121491 0.000000 4 H 2.130062 2.434828 1.075704 0.000000 5 H 2.131445 3.058690 1.074909 1.802655 0.000000 6 C 1.388828 2.123782 2.413587 3.378864 2.709973 7 H 2.122794 2.428479 3.374273 4.244673 3.760125 8 H 2.130516 3.057731 2.715948 3.765820 2.571177 9 C 2.881233 3.595283 2.673327 3.477505 2.756420 10 H 3.557233 4.426083 3.174224 4.019781 2.873464 11 C 2.684213 3.229572 3.149332 4.041677 3.437748 12 H 3.485469 4.070058 4.037621 5.003542 4.153119 13 H 2.795440 2.968437 3.458755 4.178425 4.022005 14 C 2.682584 3.217857 2.030630 2.467862 2.391687 15 H 3.480752 4.050206 2.460736 2.630814 2.544522 16 H 2.781820 2.943960 2.411793 2.576870 3.115410 6 7 8 9 10 6 C 0.000000 7 H 1.074980 0.000000 8 H 1.074175 1.801025 0.000000 9 C 2.679781 3.484169 2.785068 0.000000 10 H 3.188783 4.040812 2.913656 1.075960 0.000000 11 C 2.022684 2.462109 2.390793 1.391912 2.122833 12 H 2.459366 2.643224 2.538275 2.135044 2.444762 13 H 2.402370 2.554021 3.111962 2.127086 3.058229 14 C 3.150070 4.032816 3.464576 1.385274 2.118100 15 H 4.042338 4.999256 4.189099 2.129661 2.441534 16 H 3.439327 4.143164 4.026595 2.117579 3.050938 11 12 13 14 15 11 C 0.000000 12 H 1.076637 0.000000 13 H 1.076792 1.804571 0.000000 14 C 2.408722 3.377019 2.695463 0.000000 15 H 3.378039 4.255241 3.746612 1.075586 0.000000 16 H 2.688032 3.740046 2.528289 1.073203 1.803262 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 -1.415461 -0.022752 -0.275954 2 1 0 -1.832199 -0.036772 -1.267695 3 6 0 -0.959699 -1.220321 0.261580 4 1 0 -1.271931 -2.146168 -0.188373 5 1 0 -0.786203 -1.287325 1.320276 6 6 0 -0.996557 1.192951 0.248858 7 1 0 -1.337030 2.097880 -0.220997 8 1 0 -0.847786 1.283089 1.308856 9 6 0 1.410576 0.015792 0.283985 10 1 0 1.775252 0.014661 1.296259 11 6 0 0.963289 1.220592 -0.250630 12 1 0 1.270734 2.144894 0.207943 13 1 0 0.823599 1.288373 -1.316169 14 6 0 1.000911 -1.187787 -0.266066 15 1 0 1.333108 -2.109778 0.177174 16 1 0 0.854106 -1.239705 -1.327912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931820 4.0188594 2.4681840 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6352139940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619194379 A.U. after 14 cycles Convg = 0.1260D-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 -0.003714165 0.000083688 -0.001568934 2 1 0.000294150 0.001006723 0.000579845 3 6 0.001259860 -0.001159966 0.000495945 4 1 -0.000223916 -0.000018674 -0.000020461 5 1 0.000236642 -0.000508775 0.000566385 6 6 0.001278480 0.001580832 0.001166085 7 1 0.001230320 -0.000064275 -0.000285730 8 1 -0.000415334 0.000077694 0.000051804 9 6 0.002933283 -0.000277103 -0.001313458 10 1 0.000108931 0.000807810 0.000515421 11 6 -0.000824107 -0.001351608 0.000808339 12 1 -0.000616209 -0.000248073 -0.000011723 13 1 0.000324305 0.000477068 -0.001683746 14 6 -0.000676840 0.000808137 0.000549313 15 1 -0.000117438 -0.000120463 -0.000179838 16 1 -0.001077959 -0.001093016 0.000330753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003714165 RMS 0.001029598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001468182 RMS 0.000284758 Search for a saddle point. Step number 30 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 13 14 15 16 18 19 21 22 23 24 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00198 0.00546 0.00654 0.00823 Eigenvalues --- 0.01091 0.01236 0.01263 0.01348 0.01459 Eigenvalues --- 0.01594 0.01669 0.01797 0.01933 0.01968 Eigenvalues --- 0.02067 0.02208 0.02443 0.03233 0.03694 Eigenvalues --- 0.04169 0.04537 0.05019 0.05916 0.06478 Eigenvalues --- 0.07558 0.08214 0.09503 0.18441 0.19498 Eigenvalues --- 0.21455 0.22479 0.25034 0.26543 0.27229 Eigenvalues --- 0.28817 0.30392 0.31276 0.32513 0.36873 Eigenvalues --- 0.39172 0.39254 Eigenvectors required to have negative eigenvalues: R19 R11 R20 R14 R3 1 -0.31903 0.29276 -0.19002 0.18098 0.16251 R12 R16 D17 R21 R23 1 0.15761 0.15159 0.14876 -0.14280 -0.13950 RFO step: Lambda0=1.892967598D-05 Lambda=-2.70551538D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00991966 RMS(Int)= 0.00012136 Iteration 2 RMS(Cart)= 0.00008787 RMS(Int)= 0.00006351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 -0.00017 0.00000 0.00002 0.00002 2.03305 R2 2.62586 -0.00147 0.00000 -0.00023 -0.00012 2.62574 R3 2.62450 0.00111 0.00000 0.00101 0.00105 2.62555 R4 5.44474 -0.00037 0.00000 -0.00430 -0.00439 5.44035 R5 5.07243 0.00026 0.00000 -0.01263 -0.01266 5.05977 R6 5.28262 0.00013 0.00000 -0.03122 -0.03122 5.25139 R7 5.25688 -0.00024 0.00000 -0.00534 -0.00536 5.25152 R8 2.03279 0.00026 0.00000 0.00088 0.00091 2.03370 R9 2.03128 -0.00039 0.00000 -0.00164 -0.00159 2.02970 R10 5.05186 0.00053 0.00000 0.00670 0.00663 5.05849 R11 3.83733 0.00005 0.00000 -0.01953 -0.01959 3.81775 R12 4.65012 0.00020 0.00000 -0.00845 -0.00845 4.64166 R13 4.55763 0.00001 0.00000 -0.03554 -0.03557 4.52206 R14 4.66358 -0.00009 0.00000 -0.01660 -0.01658 4.64701 R15 5.20888 0.00021 0.00000 0.03656 0.03658 5.24546 R16 4.51963 -0.00008 0.00000 -0.00105 -0.00105 4.51859 R17 2.03142 0.00082 0.00000 0.00213 0.00215 2.03357 R18 2.02990 -0.00007 0.00000 -0.00005 0.00001 2.02991 R19 3.82232 -0.00038 0.00000 -0.00476 -0.00478 3.81754 R20 4.64753 -0.00053 0.00000 -0.00600 -0.00599 4.64154 R21 4.53982 -0.00067 0.00000 -0.01795 -0.01794 4.52188 R22 4.65271 0.00004 0.00000 -0.01084 -0.01083 4.64188 R23 4.51794 -0.00013 0.00000 0.00024 0.00023 4.51817 R24 2.03327 0.00004 0.00000 -0.00025 -0.00025 2.03302 R25 2.63033 -0.00078 0.00000 -0.00538 -0.00539 2.62494 R26 2.61779 0.00133 0.00000 0.00879 0.00888 2.62667 R27 2.03455 -0.00027 0.00000 -0.00137 -0.00136 2.03319 R28 2.03484 -0.00095 0.00000 -0.00490 -0.00489 2.02996 R29 2.03256 -0.00007 0.00000 0.00081 0.00085 2.03341 R30 2.02806 0.00044 0.00000 0.00198 0.00207 2.03013 A1 2.06284 -0.00014 0.00000 -0.00032 -0.00039 2.06245 A2 2.06757 -0.00013 0.00000 -0.00508 -0.00518 2.06239 A3 2.16430 -0.00019 0.00000 -0.02413 -0.02421 2.14008 A4 1.93694 -0.00016 0.00000 -0.02561 -0.02567 1.91127 A5 1.54414 0.00004 0.00000 -0.02698 -0.02700 1.51714 A6 1.53252 -0.00038 0.00000 -0.01543 -0.01518 1.51734 A7 2.10517 0.00023 0.00000 -0.00095 -0.00100 2.10417 A8 1.67588 0.00025 0.00000 0.00356 0.00356 1.67944 A9 1.86028 0.00014 0.00000 0.00543 0.00544 1.86572 A10 1.17993 -0.00021 0.00000 -0.00154 -0.00155 1.17837 A11 1.85433 0.00019 0.00000 0.01130 0.01118 1.86551 A12 0.76759 -0.00026 0.00000 0.00262 0.00261 0.77021 A13 0.76572 0.00041 0.00000 0.00481 0.00486 0.77057 A14 1.02768 0.00033 0.00000 0.00966 0.00966 1.03734 A15 0.94096 0.00026 0.00000 0.01515 0.01517 0.95613 A16 2.07689 0.00024 0.00000 0.00022 0.00021 2.07710 A17 2.08021 -0.00031 0.00000 -0.00634 -0.00631 2.07391 A18 1.77456 0.00015 0.00000 0.00354 0.00344 1.77800 A19 2.21914 0.00010 0.00000 0.00394 0.00376 2.22290 A20 1.98797 0.00005 0.00000 -0.00151 -0.00162 1.98635 A21 2.29006 0.00009 0.00000 0.00023 0.00018 2.29024 A22 1.51577 -0.00013 0.00000 0.00609 0.00613 1.52189 A23 1.50645 -0.00026 0.00000 -0.01155 -0.01155 1.49491 A24 1.43121 0.00008 0.00000 0.00327 0.00336 1.43456 A25 2.12613 0.00016 0.00000 0.01368 0.01360 2.13972 A26 0.85169 0.00018 0.00000 0.00036 0.00038 0.85208 A27 0.85322 0.00035 0.00000 0.00642 0.00645 0.85967 A28 0.75795 0.00004 0.00000 0.00274 0.00275 0.76071 A29 2.06710 0.00052 0.00000 0.01055 0.01053 2.07762 A30 2.08073 -0.00055 0.00000 -0.00585 -0.00583 2.07490 A31 2.22761 -0.00010 0.00000 -0.00421 -0.00425 2.22337 A32 1.98727 0.00002 0.00000 -0.00100 -0.00100 1.98627 A33 1.52966 -0.00017 0.00000 -0.01055 -0.01051 1.51916 A34 1.49251 0.00016 0.00000 -0.00012 -0.00007 1.49244 A35 1.42655 0.00026 0.00000 0.00759 0.00760 1.43415 A36 2.13482 0.00001 0.00000 0.00473 0.00468 2.13950 A37 0.76021 -0.00014 0.00000 0.00060 0.00060 0.76081 A38 0.77423 -0.00039 0.00000 -0.00386 -0.00384 0.77039 A39 2.11211 0.00009 0.00000 0.02273 0.02271 2.13481 A40 1.18224 -0.00018 0.00000 -0.00280 -0.00283 1.17941 A41 1.88379 0.00026 0.00000 0.02390 0.02382 1.90761 A42 1.68312 -0.00002 0.00000 -0.00301 -0.00297 1.68015 A43 1.48661 0.00037 0.00000 0.02652 0.02650 1.51311 A44 1.87287 -0.00013 0.00000 -0.00530 -0.00527 1.86760 A45 2.06142 -0.00009 0.00000 0.00141 0.00135 2.06277 A46 2.06336 0.00007 0.00000 -0.00071 -0.00061 2.06275 A47 2.09960 0.00007 0.00000 0.00338 0.00325 2.10285 A48 0.84624 0.00048 0.00000 0.00561 0.00563 0.85187 A49 0.85919 0.00005 0.00000 0.00016 0.00018 0.85937 A50 2.28465 0.00021 0.00000 0.00199 0.00200 2.28665 A51 1.77694 0.00005 0.00000 0.00002 -0.00002 1.77692 A52 0.75990 0.00016 0.00000 0.00116 0.00118 0.76107 A53 2.21934 0.00025 0.00000 0.00265 0.00251 2.22185 A54 1.52655 -0.00023 0.00000 -0.00751 -0.00749 1.51907 A55 1.43869 0.00011 0.00000 -0.00231 -0.00226 1.43643 A56 1.58632 -0.00015 0.00000 -0.00752 -0.00752 1.57879 A57 1.48674 0.00012 0.00000 0.00501 0.00503 1.49178 A58 2.14785 0.00013 0.00000 -0.00566 -0.00568 2.14216 A59 2.08030 -0.00013 0.00000 -0.00349 -0.00350 2.07680 A60 2.06718 0.00005 0.00000 0.00810 0.00810 2.07528 A61 1.98721 -0.00001 0.00000 -0.00066 -0.00067 1.98654 A62 0.75945 0.00000 0.00000 0.00112 0.00111 0.76056 A63 2.21089 -0.00012 0.00000 0.01074 0.01065 2.22154 A64 1.50934 0.00007 0.00000 0.01000 0.01003 1.51937 A65 1.45693 -0.00023 0.00000 -0.02043 -0.02039 1.43654 A66 1.49249 0.00016 0.00000 -0.00059 -0.00050 1.49199 A67 2.15559 -0.00025 0.00000 -0.01345 -0.01359 2.14200 A68 2.08266 -0.00001 0.00000 -0.00559 -0.00559 2.07707 A69 2.06616 0.00021 0.00000 0.00926 0.00927 2.07543 A70 1.99162 -0.00006 0.00000 -0.00568 -0.00568 1.98594 A71 1.28313 -0.00024 0.00000 -0.00267 -0.00274 1.28039 D1 -0.29198 -0.00016 0.00000 -0.02371 -0.02372 -0.31570 D2 -2.86046 -0.00014 0.00000 -0.00882 -0.00887 -2.86934 D3 1.61609 -0.00018 0.00000 -0.02090 -0.02092 1.59517 D4 1.62679 -0.00004 0.00000 -0.01081 -0.01085 1.61594 D5 -3.10204 0.00002 0.00000 -0.00136 -0.00130 -3.10335 D6 0.61266 0.00005 0.00000 0.01353 0.01354 0.62620 D7 -1.19397 0.00000 0.00000 0.00145 0.00149 -1.19249 D8 -1.18327 0.00014 0.00000 0.01155 0.01156 -1.17171 D9 -2.34640 -0.00008 0.00000 0.00487 0.00492 -2.34148 D10 1.36830 -0.00005 0.00000 0.01976 0.01976 1.38806 D11 -0.43833 -0.00010 0.00000 0.00769 0.00771 -0.43062 D12 -0.42763 0.00004 0.00000 0.01778 0.01778 -0.40985 D13 -1.99123 -0.00024 0.00000 0.00545 0.00548 -1.98575 D14 1.72347 -0.00021 0.00000 0.02034 0.02032 1.74379 D15 -0.08316 -0.00025 0.00000 0.00827 0.00827 -0.07489 D16 -0.07246 -0.00012 0.00000 0.01836 0.01835 -0.05412 D17 0.28637 0.00027 0.00000 0.02682 0.02676 0.31313 D18 2.83620 0.00027 0.00000 0.03320 0.03318 2.86938 D19 -1.65105 0.00008 0.00000 0.03582 0.03580 -1.61525 D20 3.09556 0.00008 0.00000 0.00529 0.00524 3.10080 D21 -0.63780 0.00008 0.00000 0.01168 0.01166 -0.62614 D22 1.15814 -0.00011 0.00000 0.01430 0.01428 1.17242 D23 2.34042 -0.00001 0.00000 -0.00067 -0.00076 2.33967 D24 -1.39293 -0.00001 0.00000 0.00572 0.00566 -1.38727 D25 0.40300 -0.00020 0.00000 0.00833 0.00828 0.41128 D26 1.97004 -0.00012 0.00000 0.01318 0.01325 1.98328 D27 -1.76332 -0.00012 0.00000 0.01956 0.01967 -1.74365 D28 0.03262 -0.00031 0.00000 0.02218 0.02228 0.05490 D29 -2.41067 -0.00025 0.00000 -0.00851 -0.00834 -2.41901 D30 -3.12563 -0.00018 0.00000 -0.01652 -0.01642 3.14114 D31 -1.19716 -0.00020 0.00000 -0.02356 -0.02336 -1.22051 D32 1.95075 0.00000 0.00000 -0.00607 -0.00604 1.94471 D33 1.23580 0.00007 0.00000 -0.01408 -0.01412 1.22168 D34 -3.11892 0.00005 0.00000 -0.02111 -0.02106 -3.13998 D35 -3.14035 -0.00021 0.00000 0.00035 0.00035 -3.14000 D36 2.42788 -0.00014 0.00000 -0.00766 -0.00773 2.42015 D37 -1.92684 -0.00016 0.00000 -0.01469 -0.01467 -1.94150 D38 -1.71610 0.00010 0.00000 0.01941 0.01938 -1.69673 D39 -2.43105 0.00018 0.00000 0.01140 0.01130 -2.41976 D40 -0.50258 0.00015 0.00000 0.00437 0.00436 -0.49823 D41 1.41444 0.00013 0.00000 0.01789 0.01783 1.43227 D42 2.44418 0.00010 0.00000 0.01679 0.01672 2.46090 D43 1.97881 0.00021 0.00000 0.00401 0.00396 1.98278 D44 -2.71653 0.00004 0.00000 0.00972 0.00975 -2.70678 D45 -1.68679 0.00001 0.00000 0.00862 0.00864 -1.67815 D46 -2.15216 0.00012 0.00000 -0.00416 -0.00412 -2.15627 D47 2.70213 -0.00006 0.00000 0.02232 0.02229 2.72442 D48 -2.55131 -0.00009 0.00000 0.02122 0.02118 -2.53013 D49 -3.01668 0.00001 0.00000 0.00844 0.00842 -3.00826 D50 -3.05777 -0.00034 0.00000 -0.03602 -0.03621 -3.09398 D51 1.14755 -0.00011 0.00000 -0.02722 -0.02725 1.12030 D52 0.64359 0.00001 0.00000 -0.00444 -0.00445 0.63914 D53 1.19722 -0.00030 0.00000 -0.01226 -0.01223 1.18499 D54 1.65971 -0.00066 0.00000 -0.01334 -0.01333 1.64638 D55 -1.98513 0.00015 0.00000 -0.00010 0.00000 -1.98513 D56 2.16289 0.00018 0.00000 -0.00838 -0.00837 2.15452 D57 -1.45728 0.00000 0.00000 0.02166 0.02171 -1.43556 D58 2.69074 0.00002 0.00000 0.01338 0.01334 2.70408 D59 -2.48465 0.00021 0.00000 0.02114 0.02122 -2.46343 D60 1.66337 0.00023 0.00000 0.01286 0.01284 1.67621 D61 -0.89955 0.00001 0.00000 -0.00345 -0.00344 -0.90299 D62 2.02587 -0.00019 0.00000 0.00323 0.00322 2.02909 D63 0.42461 0.00021 0.00000 0.00803 0.00800 0.43261 D64 0.39413 0.00042 0.00000 0.01871 0.01874 0.41287 D65 0.84988 0.00011 0.00000 0.00426 0.00419 0.85407 D66 2.33306 0.00017 0.00000 0.00592 0.00589 2.33895 D67 -1.40107 0.00003 0.00000 0.01283 0.01283 -1.38823 D68 0.06710 0.00027 0.00000 0.00997 0.00995 0.07706 D69 0.03663 0.00049 0.00000 0.02064 0.02069 0.05732 D70 0.49238 0.00017 0.00000 0.00620 0.00614 0.49852 D71 1.97555 0.00023 0.00000 0.00785 0.00784 1.98339 D72 -1.75857 0.00009 0.00000 0.01477 0.01478 -1.74379 D73 -1.57035 -0.00006 0.00000 -0.01904 -0.01904 -1.58939 D74 -1.60083 0.00016 0.00000 -0.00836 -0.00830 -1.60913 D75 -1.14508 -0.00016 0.00000 -0.02280 -0.02285 -1.16792 D76 0.33810 -0.00010 0.00000 -0.02115 -0.02115 0.31695 D77 2.88716 -0.00024 0.00000 -0.01423 -0.01420 2.87295 D78 1.20332 0.00009 0.00000 -0.00693 -0.00696 1.19635 D79 1.17284 0.00031 0.00000 0.00374 0.00377 1.17661 D80 1.62859 -0.00001 0.00000 -0.01070 -0.01078 1.61781 D81 3.11177 0.00005 0.00000 -0.00905 -0.00908 3.10269 D82 -0.62236 -0.00009 0.00000 -0.00213 -0.00213 -0.62449 D83 -0.42529 0.00027 0.00000 0.01370 0.01381 -0.41149 D84 -2.33296 0.00027 0.00000 -0.00512 -0.00507 -2.33803 D85 1.38924 0.00004 0.00000 0.00038 0.00044 1.38968 D86 1.57034 0.00028 0.00000 0.03893 0.03897 1.60932 D87 -0.33732 0.00029 0.00000 0.02011 0.02010 -0.31722 D88 -2.89830 0.00005 0.00000 0.02561 0.02560 -2.87270 D89 -1.20292 0.00015 0.00000 0.02638 0.02649 -1.17643 D90 -3.11059 0.00016 0.00000 0.00756 0.00762 -3.10297 D91 0.61161 -0.00008 0.00000 0.01306 0.01312 0.62474 D92 0.85436 -0.00011 0.00000 0.00330 0.00312 0.85748 D93 0.54042 -0.00015 0.00000 0.01887 0.01858 0.55900 D94 -1.38710 0.00011 0.00000 0.00034 0.00029 -1.38680 D95 2.30597 -0.00013 0.00000 0.00586 0.00583 2.31179 Item Value Threshold Converged? Maximum Force 0.001468 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.047886 0.001800 NO RMS Displacement 0.009914 0.001200 NO Predicted change in Energy=-1.304972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003416 -2.479401 -0.428258 2 1 0 -0.031939 -3.121380 0.434578 3 6 0 -1.184641 -1.868113 -0.830365 4 1 0 -2.122227 -2.261870 -0.478136 5 1 0 -1.236743 -1.438220 -1.813270 6 6 0 1.226505 -1.970616 -0.826779 7 1 0 2.126525 -2.440591 -0.470243 8 1 0 1.318809 -1.546511 -1.809366 9 6 0 0.119505 0.389653 -0.224433 10 1 0 0.148247 1.027057 -1.090630 11 6 0 1.299674 -0.220945 0.180354 12 1 0 2.237330 0.170483 -0.173457 13 1 0 1.351830 -0.649125 1.164154 14 6 0 -1.110694 -0.118183 0.176486 15 1 0 -2.010525 0.351880 -0.180159 16 1 0 -1.202824 -0.540061 1.160175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.389480 2.121198 0.000000 4 H 2.130532 2.437439 1.076186 0.000000 5 H 2.126831 3.055717 1.074069 1.801406 0.000000 6 C 1.389384 2.121075 2.413326 3.379406 2.706326 7 H 2.130708 2.437445 3.379532 4.252516 3.757664 8 H 2.127445 3.056144 2.707237 3.758276 2.557848 9 C 2.878911 3.575554 2.676837 3.481422 2.775776 10 H 3.571692 4.423602 3.197864 4.043172 2.918560 11 C 2.677513 3.201616 3.147465 4.038364 3.448145 12 H 3.479619 4.044212 4.036989 5.001490 4.164864 13 H 2.778917 2.925601 3.449308 4.167389 4.023485 14 C 2.677150 3.201487 2.020265 2.459090 2.391133 15 H 3.479396 4.044285 2.456262 2.633051 2.543669 16 H 2.778982 2.925863 2.392969 2.548331 3.106319 6 7 8 9 10 6 C 0.000000 7 H 1.076118 0.000000 8 H 1.074180 1.801398 0.000000 9 C 2.675658 3.478338 2.774721 0.000000 10 H 3.196608 4.040179 2.917199 1.075828 0.000000 11 C 2.020153 2.456376 2.390915 1.389058 2.121012 12 H 2.456197 2.630222 2.543216 2.129746 2.437045 13 H 2.392877 2.545733 3.106157 2.127407 3.056509 14 C 3.146514 4.036263 3.447639 1.389972 2.121812 15 H 4.036146 4.999723 4.164454 2.130825 2.438262 16 H 3.449075 4.165914 4.023649 2.128394 3.057348 11 12 13 14 15 11 C 0.000000 12 H 1.075916 0.000000 13 H 1.074207 1.801407 0.000000 14 C 2.412560 3.378616 2.705810 0.000000 15 H 3.378686 4.251731 3.756943 1.076035 0.000000 16 H 2.706360 3.757407 2.556985 1.074297 1.801231 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 -1.412838 0.010064 -0.276767 2 1 0 -1.807167 0.013104 -1.277732 3 6 0 -0.985542 -1.199885 0.256241 4 1 0 -1.317890 -2.116912 -0.198495 5 1 0 -0.830950 -1.272880 1.316617 6 6 0 -0.967699 1.213375 0.256413 7 1 0 -1.284202 2.135471 -0.199214 8 1 0 -0.811673 1.284895 1.316791 9 6 0 1.412002 -0.009609 0.278232 10 1 0 1.801051 -0.012201 1.281248 11 6 0 0.986022 1.199251 -0.257195 12 1 0 1.315714 2.116463 0.198460 13 1 0 0.833319 1.272215 -1.317986 14 6 0 0.968392 -1.213245 -0.257017 15 1 0 1.284961 -2.135157 0.198739 16 1 0 0.814810 -1.284703 -1.317875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889666 4.0343667 2.4712738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7448596585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320273 A.U. after 11 cycles Convg = 0.7611D-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 0.000145092 -0.000087544 0.000220834 2 1 0.000002035 0.000032116 0.000057392 3 6 0.000200534 0.000020155 -0.000053617 4 1 0.000142191 0.000110914 0.000037203 5 1 -0.000073878 0.000052169 -0.000139888 6 6 -0.000112047 -0.000080709 -0.000047732 7 1 -0.000140141 -0.000069880 -0.000046161 8 1 -0.000004864 -0.000006802 -0.000054531 9 6 -0.000599458 -0.000229474 0.000315142 10 1 -0.000026802 0.000074808 0.000047779 11 6 0.000000710 0.000088264 -0.000022676 12 1 0.000068589 0.000001878 -0.000009791 13 1 -0.000045576 -0.000027517 0.000007225 14 6 0.000269222 0.000051969 -0.000277938 15 1 0.000050748 0.000036208 -0.000010090 16 1 0.000123647 0.000033444 -0.000023148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599458 RMS 0.000140481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000387994 RMS 0.000046123 Search for a saddle point. Step number 31 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 13 14 15 16 18 19 21 22 23 24 25 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03978 0.00225 0.00572 0.00589 0.00749 Eigenvalues --- 0.01203 0.01234 0.01305 0.01411 0.01451 Eigenvalues --- 0.01579 0.01662 0.01779 0.01909 0.01927 Eigenvalues --- 0.02025 0.02224 0.02444 0.03267 0.03696 Eigenvalues --- 0.04207 0.04497 0.05008 0.05927 0.06541 Eigenvalues --- 0.07554 0.08249 0.09586 0.18559 0.19657 Eigenvalues --- 0.21524 0.22535 0.25312 0.26564 0.27299 Eigenvalues --- 0.28932 0.30377 0.31325 0.32527 0.36884 Eigenvalues --- 0.39174 0.39263 Eigenvectors required to have negative eigenvalues: R19 R11 R20 R14 R3 1 -0.32732 0.28711 -0.19164 0.18316 0.16255 R12 R22 R21 R16 R23 1 0.16173 -0.15396 -0.14727 0.14679 -0.14479 RFO step: Lambda0=1.373568946D-09 Lambda=-4.61379552D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093127 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00003 0.00000 0.00003 0.00003 2.03308 R2 2.62574 -0.00002 0.00000 -0.00031 -0.00030 2.62543 R3 2.62555 -0.00012 0.00000 -0.00024 -0.00024 2.62531 R4 5.44035 0.00003 0.00000 0.00045 0.00045 5.44080 R5 5.05977 -0.00006 0.00000 -0.00138 -0.00138 5.05839 R6 5.25139 -0.00009 0.00000 -0.00356 -0.00356 5.24783 R7 5.25152 -0.00006 0.00000 -0.00339 -0.00339 5.24813 R8 2.03370 -0.00012 0.00000 -0.00041 -0.00041 2.03329 R9 2.02970 0.00009 0.00000 0.00040 0.00040 2.03009 R10 5.05849 -0.00015 0.00000 -0.00051 -0.00051 5.05798 R11 3.81775 0.00002 0.00000 -0.00013 -0.00013 3.81762 R12 4.64166 0.00001 0.00000 0.00148 0.00148 4.64314 R13 4.52206 -0.00001 0.00000 -0.00142 -0.00142 4.52064 R14 4.64701 -0.00004 0.00000 -0.00413 -0.00413 4.64288 R15 5.24546 -0.00003 0.00000 0.00204 0.00204 5.24750 R16 4.51859 0.00003 0.00000 0.00191 0.00191 4.52049 R17 2.03357 -0.00010 0.00000 -0.00024 -0.00024 2.03333 R18 2.02991 0.00003 0.00000 0.00014 0.00014 2.03004 R19 3.81754 0.00005 0.00000 0.00029 0.00029 3.81782 R20 4.64154 0.00005 0.00000 0.00138 0.00138 4.64291 R21 4.52188 0.00002 0.00000 -0.00134 -0.00134 4.52054 R22 4.64188 0.00003 0.00000 0.00131 0.00131 4.64319 R23 4.51817 0.00006 0.00000 0.00235 0.00235 4.52053 R24 2.03302 0.00001 0.00000 0.00003 0.00003 2.03305 R25 2.62494 0.00005 0.00000 0.00042 0.00042 2.62536 R26 2.62667 -0.00039 0.00000 -0.00146 -0.00146 2.62521 R27 2.03319 0.00004 0.00000 0.00018 0.00018 2.03337 R28 2.02996 0.00001 0.00000 0.00008 0.00008 2.03004 R29 2.03341 -0.00003 0.00000 -0.00008 -0.00008 2.03333 R30 2.03013 0.00000 0.00000 -0.00007 -0.00007 2.03005 A1 2.06245 0.00005 0.00000 0.00037 0.00037 2.06282 A2 2.06239 0.00001 0.00000 0.00039 0.00039 2.06278 A3 2.14008 -0.00002 0.00000 -0.00248 -0.00248 2.13760 A4 1.91127 -0.00001 0.00000 -0.00168 -0.00168 1.90959 A5 1.51714 -0.00002 0.00000 -0.00196 -0.00196 1.51518 A6 1.51734 0.00002 0.00000 -0.00215 -0.00215 1.51519 A7 2.10417 -0.00007 0.00000 -0.00111 -0.00112 2.10305 A8 1.67944 -0.00006 0.00000 -0.00025 -0.00025 1.67919 A9 1.86572 -0.00004 0.00000 0.00044 0.00044 1.86616 A10 1.17837 0.00003 0.00000 0.00067 0.00067 1.17904 A11 1.86551 -0.00004 0.00000 0.00073 0.00073 1.86623 A12 0.77021 0.00001 0.00000 0.00019 0.00019 0.77039 A13 0.77057 -0.00007 0.00000 -0.00024 -0.00024 0.77034 A14 1.03734 -0.00007 0.00000 0.00020 0.00020 1.03754 A15 0.95613 -0.00006 0.00000 0.00036 0.00036 0.95649 A16 2.07710 -0.00006 0.00000 -0.00019 -0.00019 2.07692 A17 2.07391 0.00011 0.00000 0.00091 0.00091 2.07481 A18 1.77800 0.00000 0.00000 -0.00013 -0.00013 1.77787 A19 2.22290 0.00000 0.00000 -0.00037 -0.00037 2.22253 A20 1.98635 -0.00005 0.00000 0.00007 0.00007 1.98642 A21 2.29024 -0.00007 0.00000 -0.00261 -0.00261 2.28763 A22 1.52189 0.00002 0.00000 -0.00201 -0.00201 1.51988 A23 1.49491 0.00000 0.00000 -0.00201 -0.00201 1.49290 A24 1.43456 -0.00004 0.00000 0.00110 0.00110 1.43566 A25 2.13972 -0.00002 0.00000 0.00127 0.00127 2.14099 A26 0.85208 -0.00008 0.00000 -0.00041 -0.00041 0.85166 A27 0.85967 -0.00007 0.00000 -0.00033 -0.00033 0.85934 A28 0.76071 0.00000 0.00000 0.00008 0.00008 0.76079 A29 2.07762 -0.00006 0.00000 -0.00057 -0.00057 2.07706 A30 2.07490 0.00004 0.00000 -0.00028 -0.00028 2.07462 A31 2.22337 -0.00001 0.00000 -0.00089 -0.00089 2.22247 A32 1.98627 0.00001 0.00000 0.00026 0.00026 1.98654 A33 1.51916 0.00004 0.00000 0.00072 0.00072 1.51988 A34 1.49244 0.00001 0.00000 0.00052 0.00052 1.49296 A35 1.43415 -0.00001 0.00000 0.00149 0.00149 1.43564 A36 2.13950 0.00000 0.00000 0.00145 0.00145 2.14095 A37 0.76081 0.00000 0.00000 0.00002 0.00002 0.76083 A38 0.77039 0.00004 0.00000 0.00005 0.00005 0.77043 A39 2.13481 0.00002 0.00000 0.00316 0.00316 2.13797 A40 1.17941 0.00001 0.00000 -0.00031 -0.00031 1.17910 A41 1.90761 0.00000 0.00000 0.00231 0.00231 1.90992 A42 1.68015 -0.00004 0.00000 -0.00078 -0.00078 1.67937 A43 1.51311 -0.00002 0.00000 0.00237 0.00237 1.51548 A44 1.86760 -0.00001 0.00000 -0.00122 -0.00122 1.86638 A45 2.06277 0.00003 0.00000 0.00012 0.00012 2.06290 A46 2.06275 -0.00001 0.00000 0.00014 0.00014 2.06289 A47 2.10285 -0.00001 0.00000 0.00025 0.00024 2.10309 A48 0.85187 -0.00005 0.00000 -0.00018 -0.00018 0.85168 A49 0.85937 0.00000 0.00000 -0.00010 -0.00010 0.85927 A50 2.28665 -0.00002 0.00000 0.00083 0.00083 2.28748 A51 1.77692 0.00001 0.00000 0.00081 0.00081 1.77773 A52 0.76107 -0.00002 0.00000 -0.00026 -0.00026 0.76081 A53 2.22185 -0.00002 0.00000 0.00055 0.00055 2.22240 A54 1.51907 0.00002 0.00000 0.00067 0.00067 1.51974 A55 1.43643 -0.00001 0.00000 -0.00078 -0.00078 1.43565 A56 1.57879 0.00002 0.00000 0.00083 0.00083 1.57962 A57 1.49178 -0.00001 0.00000 0.00104 0.00104 1.49281 A58 2.14216 -0.00001 0.00000 -0.00120 -0.00120 2.14096 A59 2.07680 0.00001 0.00000 0.00018 0.00018 2.07698 A60 2.07528 0.00000 0.00000 -0.00044 -0.00044 2.07484 A61 1.98654 -0.00001 0.00000 -0.00004 -0.00004 1.98650 A62 0.76056 -0.00002 0.00000 0.00025 0.00025 0.76081 A63 2.22154 0.00003 0.00000 0.00083 0.00083 2.22236 A64 1.51937 0.00003 0.00000 0.00062 0.00062 1.52000 A65 1.43654 0.00000 0.00000 -0.00076 -0.00076 1.43577 A66 1.49199 -0.00003 0.00000 0.00099 0.00099 1.49298 A67 2.14200 0.00000 0.00000 -0.00088 -0.00088 2.14112 A68 2.07707 -0.00003 0.00000 -0.00018 -0.00018 2.07688 A69 2.07543 -0.00002 0.00000 -0.00065 -0.00065 2.07478 A70 1.98594 0.00002 0.00000 0.00052 0.00052 1.98646 A71 1.28039 0.00003 0.00000 0.00127 0.00127 1.28166 D1 -0.31570 0.00001 0.00000 -0.00012 -0.00012 -0.31582 D2 -2.86934 0.00001 0.00000 -0.00158 -0.00158 -2.87092 D3 1.59517 -0.00001 0.00000 -0.00309 -0.00309 1.59208 D4 1.61594 -0.00003 0.00000 -0.00373 -0.00373 1.61221 D5 -3.10335 0.00001 0.00000 0.00089 0.00089 -3.10246 D6 0.62620 0.00002 0.00000 -0.00057 -0.00056 0.62563 D7 -1.19249 0.00000 0.00000 -0.00207 -0.00207 -1.19456 D8 -1.17171 -0.00002 0.00000 -0.00272 -0.00272 -1.17443 D9 -2.34148 0.00004 0.00000 0.00191 0.00191 -2.33958 D10 1.38806 0.00004 0.00000 0.00045 0.00045 1.38851 D11 -0.43062 0.00003 0.00000 -0.00106 -0.00106 -0.43168 D12 -0.40985 0.00000 0.00000 -0.00170 -0.00170 -0.41155 D13 -1.98575 0.00003 0.00000 0.00183 0.00183 -1.98393 D14 1.74379 0.00004 0.00000 0.00037 0.00037 1.74416 D15 -0.07489 0.00002 0.00000 -0.00114 -0.00114 -0.07603 D16 -0.05412 0.00000 0.00000 -0.00178 -0.00178 -0.05590 D17 0.31313 0.00002 0.00000 0.00264 0.00264 0.31578 D18 2.86938 0.00001 0.00000 0.00165 0.00165 2.87103 D19 -1.61525 0.00003 0.00000 0.00290 0.00290 -1.61235 D20 3.10080 0.00002 0.00000 0.00163 0.00163 3.10242 D21 -0.62614 0.00001 0.00000 0.00063 0.00063 -0.62551 D22 1.17242 0.00003 0.00000 0.00189 0.00188 1.17430 D23 2.33967 0.00001 0.00000 -0.00003 -0.00003 2.33964 D24 -1.38727 0.00000 0.00000 -0.00102 -0.00102 -1.38829 D25 0.41128 0.00002 0.00000 0.00023 0.00023 0.41152 D26 1.98328 0.00002 0.00000 0.00064 0.00064 1.98392 D27 -1.74365 0.00001 0.00000 -0.00035 -0.00035 -1.74400 D28 0.05490 0.00004 0.00000 0.00090 0.00090 0.05580 D29 -2.41901 -0.00001 0.00000 -0.00053 -0.00053 -2.41954 D30 3.14114 0.00002 0.00000 0.00048 0.00048 -3.14157 D31 -1.22051 0.00001 0.00000 -0.00017 -0.00017 -1.22068 D32 1.94471 -0.00004 0.00000 -0.00187 -0.00187 1.94284 D33 1.22168 -0.00001 0.00000 -0.00086 -0.00086 1.22082 D34 -3.13998 -0.00003 0.00000 -0.00151 -0.00151 -3.14149 D35 -3.14000 -0.00002 0.00000 -0.00156 -0.00156 -3.14156 D36 2.42015 0.00001 0.00000 -0.00055 -0.00055 2.41960 D37 -1.94150 -0.00001 0.00000 -0.00120 -0.00120 -1.94270 D38 -1.69673 -0.00007 0.00000 -0.00090 -0.00090 -1.69763 D39 -2.41976 -0.00004 0.00000 0.00011 0.00011 -2.41965 D40 -0.49823 -0.00005 0.00000 -0.00054 -0.00054 -0.49877 D41 1.43227 0.00002 0.00000 0.00195 0.00195 1.43421 D42 2.46090 0.00002 0.00000 0.00172 0.00171 2.46262 D43 1.98278 -0.00001 0.00000 0.00107 0.00107 1.98385 D44 -2.70678 0.00004 0.00000 0.00164 0.00164 -2.70514 D45 -1.67815 0.00004 0.00000 0.00141 0.00141 -1.67674 D46 -2.15627 0.00001 0.00000 0.00076 0.00076 -2.15551 D47 2.72442 0.00001 0.00000 0.00051 0.00051 2.72493 D48 -2.53013 0.00002 0.00000 0.00028 0.00028 -2.52986 D49 -3.00826 -0.00002 0.00000 -0.00037 -0.00037 -3.00863 D50 -3.09398 0.00000 0.00000 -0.00088 -0.00088 -3.09487 D51 1.12030 -0.00001 0.00000 -0.00069 -0.00069 1.11961 D52 0.63914 -0.00004 0.00000 -0.00003 -0.00002 0.63912 D53 1.18499 0.00001 0.00000 -0.00024 -0.00024 1.18475 D54 1.64638 0.00004 0.00000 0.00001 0.00001 1.64639 D55 -1.98513 0.00001 0.00000 0.00154 0.00154 -1.98358 D56 2.15452 0.00000 0.00000 0.00096 0.00096 2.15548 D57 -1.43556 0.00005 0.00000 0.00155 0.00155 -1.43401 D58 2.70408 0.00004 0.00000 0.00097 0.00097 2.70505 D59 -2.46343 -0.00002 0.00000 0.00108 0.00108 -2.46235 D60 1.67621 -0.00003 0.00000 0.00050 0.00050 1.67671 D61 -0.90299 -0.00005 0.00000 0.00014 0.00014 -0.90285 D62 2.02909 0.00001 0.00000 0.00018 0.00018 2.02928 D63 0.43261 -0.00003 0.00000 -0.00091 -0.00091 0.43170 D64 0.41287 -0.00005 0.00000 -0.00124 -0.00124 0.41163 D65 0.85407 -0.00003 0.00000 -0.00119 -0.00119 0.85288 D66 2.33895 -0.00003 0.00000 0.00045 0.00045 2.33940 D67 -1.38823 -0.00002 0.00000 -0.00010 -0.00010 -1.38834 D68 0.07706 -0.00004 0.00000 -0.00104 -0.00104 0.07601 D69 0.05732 -0.00006 0.00000 -0.00138 -0.00138 0.05594 D70 0.49852 -0.00003 0.00000 -0.00132 -0.00132 0.49720 D71 1.98339 -0.00003 0.00000 0.00032 0.00032 1.98371 D72 -1.74379 -0.00003 0.00000 -0.00024 -0.00024 -1.74403 D73 -1.58939 -0.00002 0.00000 -0.00321 -0.00321 -1.59260 D74 -1.60913 -0.00004 0.00000 -0.00355 -0.00355 -1.61267 D75 -1.16792 -0.00001 0.00000 -0.00349 -0.00349 -1.17142 D76 0.31695 -0.00001 0.00000 -0.00185 -0.00185 0.31509 D77 2.87295 -0.00001 0.00000 -0.00241 -0.00241 2.87054 D78 1.19635 -0.00002 0.00000 -0.00159 -0.00159 1.19476 D79 1.17661 -0.00004 0.00000 -0.00192 -0.00192 1.17469 D80 1.61781 -0.00002 0.00000 -0.00187 -0.00187 1.61595 D81 3.10269 -0.00002 0.00000 -0.00023 -0.00023 3.10246 D82 -0.62449 -0.00002 0.00000 -0.00078 -0.00078 -0.62528 D83 -0.41149 0.00000 0.00000 -0.00010 -0.00010 -0.41159 D84 -2.33803 -0.00004 0.00000 -0.00160 -0.00160 -2.33963 D85 1.38968 0.00000 0.00000 -0.00120 -0.00120 1.38848 D86 1.60932 0.00003 0.00000 0.00338 0.00338 1.61270 D87 -0.31722 -0.00001 0.00000 0.00189 0.00189 -0.31534 D88 -2.87270 0.00003 0.00000 0.00229 0.00229 -2.87042 D89 -1.17643 0.00003 0.00000 0.00176 0.00176 -1.17467 D90 -3.10297 -0.00001 0.00000 0.00026 0.00026 -3.10270 D91 0.62474 0.00003 0.00000 0.00067 0.00067 0.62540 D92 0.85748 -0.00004 0.00000 0.00033 0.00033 0.85781 D93 0.55900 0.00001 0.00000 -0.00061 -0.00061 0.55839 D94 -1.38680 -0.00006 0.00000 -0.00001 -0.00001 -1.38681 D95 2.31179 -0.00001 0.00000 0.00057 0.00057 2.31237 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005398 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-2.306176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003097 -2.479513 -0.427428 2 1 0 -0.031794 -3.119271 0.437073 3 6 0 -1.183634 -1.868274 -0.831068 4 1 0 -2.121288 -2.260375 -0.477837 5 1 0 -1.235811 -1.439273 -1.814587 6 6 0 1.226475 -1.971124 -0.827084 7 1 0 2.126262 -2.441503 -0.470872 8 1 0 1.317995 -1.548210 -1.810337 9 6 0 0.118746 0.389844 -0.223854 10 1 0 0.147431 1.029913 -1.088107 11 6 0 1.299306 -0.221183 0.179910 12 1 0 2.236995 0.170852 -0.173432 13 1 0 1.351453 -0.650197 1.163394 14 6 0 -1.110756 -0.118462 0.175931 15 1 0 -2.010463 0.352067 -0.180290 16 1 0 -1.202404 -0.541233 1.159240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389319 2.121299 0.000000 4 H 2.130093 2.437365 1.075969 0.000000 5 H 2.127415 3.056472 1.074279 1.801438 0.000000 6 C 1.389255 2.121220 2.412306 3.378336 2.705712 7 H 2.130142 2.437405 3.378424 4.251416 3.756804 8 H 2.127216 3.056307 2.705468 3.756515 2.556132 9 C 2.879149 3.573986 2.676566 3.479356 2.776855 10 H 3.574245 4.424254 3.199577 4.042958 2.921988 11 C 2.676783 3.199512 3.146423 4.036260 3.447982 12 H 3.479506 4.042899 4.036240 4.999816 4.164886 13 H 2.777033 2.921855 3.447935 4.164881 4.023052 14 C 2.676848 3.199564 2.020198 2.456904 2.392142 15 H 3.479719 4.043075 2.457046 2.631667 2.545567 16 H 2.777190 2.922008 2.392220 2.545549 3.106645 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074253 1.801509 0.000000 9 C 2.676775 3.479607 2.776901 0.000000 10 H 3.199796 4.043202 2.922081 1.075846 0.000000 11 C 2.020306 2.457070 2.392161 1.389281 2.121303 12 H 2.456924 2.631564 2.545426 2.130136 2.437395 13 H 2.392168 2.545570 3.106545 2.127372 3.056419 14 C 3.146593 4.036479 3.447938 1.389201 2.121225 15 H 4.036499 5.000097 4.164941 2.129989 2.437235 16 H 3.448119 4.165130 4.023034 2.127273 3.056326 11 12 13 14 15 11 C 0.000000 12 H 1.076013 0.000000 13 H 1.074250 1.801503 0.000000 14 C 2.412253 3.378343 2.705605 0.000000 15 H 3.378302 4.251328 3.756660 1.075994 0.000000 16 H 2.705563 3.756667 2.556183 1.074258 1.801468 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 -1.412631 -0.001615 -0.277553 2 1 0 -1.804452 -0.002070 -1.279527 3 6 0 -0.975451 -1.207265 0.256758 4 1 0 -1.298150 -2.127164 -0.198610 5 1 0 -0.821213 -1.279112 1.317477 6 6 0 -0.978414 1.205039 0.256742 7 1 0 -1.303257 2.124249 -0.198550 8 1 0 -0.824302 1.277018 1.317443 9 6 0 1.412485 0.001590 0.277611 10 1 0 1.804670 0.002021 1.279427 11 6 0 0.975542 1.207254 -0.256764 12 1 0 1.298150 2.127191 0.198695 13 1 0 0.821281 1.279072 -1.317452 14 6 0 0.978383 -1.204998 -0.256786 15 1 0 1.303373 -2.124133 0.198555 16 1 0 0.824419 -1.277109 -1.317506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909548 4.0338779 2.4717533 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7633455755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322426 A.U. after 11 cycles Convg = 0.4584D-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 -0.000014318 0.000059418 0.000041076 2 1 -0.000007321 -0.000001341 -0.000008905 3 6 -0.000008926 -0.000017703 -0.000025902 4 1 -0.000023740 -0.000006230 0.000001671 5 1 0.000014259 -0.000008866 0.000025039 6 6 0.000002607 -0.000021227 -0.000047762 7 1 0.000003378 0.000003707 -0.000002487 8 1 0.000011776 0.000003063 0.000010373 9 6 0.000095788 0.000007126 0.000012097 10 1 0.000003360 -0.000017504 -0.000012997 11 6 0.000026341 0.000031854 -0.000013039 12 1 -0.000007705 0.000000651 0.000016616 13 1 -0.000009056 -0.000000565 -0.000009719 14 6 -0.000078923 -0.000011208 0.000026706 15 1 -0.000012881 -0.000010978 0.000003225 16 1 0.000005361 -0.000010197 -0.000015994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095788 RMS 0.000025481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061573 RMS 0.000007626 Search for a saddle point. Step number 32 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 13 14 15 16 18 19 21 22 23 24 25 26 27 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03940 0.00213 0.00495 0.00649 0.00835 Eigenvalues --- 0.01189 0.01245 0.01261 0.01408 0.01499 Eigenvalues --- 0.01579 0.01660 0.01763 0.01888 0.01924 Eigenvalues --- 0.02010 0.02247 0.02447 0.03270 0.03696 Eigenvalues --- 0.04183 0.04490 0.05006 0.05941 0.06543 Eigenvalues --- 0.07550 0.08293 0.09636 0.18587 0.19679 Eigenvalues --- 0.21533 0.22573 0.25383 0.26574 0.27361 Eigenvalues --- 0.28981 0.30375 0.31336 0.32542 0.36895 Eigenvalues --- 0.39175 0.39264 Eigenvectors required to have negative eigenvalues: R19 R11 R14 R20 R12 1 -0.31966 0.29434 0.18746 -0.18604 0.16521 R3 R22 R16 D81 R23 1 0.16176 -0.15208 0.14694 0.14287 -0.14068 RFO step: Lambda0=3.354852989D-09 Lambda=-1.25516465D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010529 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R2 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R3 2.62531 0.00002 0.00000 0.00006 0.00006 2.62537 R4 5.44080 -0.00002 0.00000 -0.00025 -0.00025 5.44056 R5 5.05839 0.00001 0.00000 0.00012 0.00012 5.05851 R6 5.24783 0.00000 0.00000 -0.00017 -0.00017 5.24767 R7 5.24813 0.00000 0.00000 -0.00086 -0.00086 5.24727 R8 2.03329 0.00002 0.00000 0.00007 0.00007 2.03336 R9 2.03009 -0.00002 0.00000 -0.00009 -0.00009 2.03000 R10 5.05798 0.00002 0.00000 0.00049 0.00049 5.05846 R11 3.81762 0.00000 0.00000 0.00047 0.00047 3.81809 R12 4.64314 0.00000 0.00000 0.00007 0.00007 4.64321 R13 4.52064 0.00000 0.00000 -0.00003 -0.00003 4.52061 R14 4.64288 0.00000 0.00000 0.00035 0.00035 4.64322 R15 5.24750 0.00001 0.00000 0.00025 0.00025 5.24774 R16 4.52049 -0.00001 0.00000 0.00036 0.00036 4.52085 R17 2.03333 0.00000 0.00000 0.00002 0.00002 2.03335 R18 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R19 3.81782 0.00000 0.00000 0.00042 0.00042 3.81824 R20 4.64291 0.00000 0.00000 0.00082 0.00082 4.64373 R21 4.52054 0.00000 0.00000 0.00025 0.00025 4.52079 R22 4.64319 0.00000 0.00000 0.00027 0.00027 4.64346 R23 4.52053 0.00000 0.00000 0.00015 0.00015 4.52067 R24 2.03305 0.00000 0.00000 0.00000 0.00000 2.03306 R25 2.62536 -0.00002 0.00000 -0.00009 -0.00009 2.62527 R26 2.62521 0.00006 0.00000 0.00018 0.00018 2.62539 R27 2.03337 -0.00001 0.00000 -0.00005 -0.00005 2.03332 R28 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R29 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R30 2.03005 -0.00001 0.00000 -0.00005 -0.00005 2.03001 A1 2.06282 -0.00001 0.00000 -0.00002 -0.00002 2.06280 A2 2.06278 0.00000 0.00000 0.00002 0.00002 2.06280 A3 2.13760 0.00000 0.00000 -0.00005 -0.00005 2.13755 A4 1.90959 0.00000 0.00000 -0.00003 -0.00003 1.90956 A5 1.51518 0.00000 0.00000 -0.00003 -0.00003 1.51515 A6 1.51519 0.00000 0.00000 -0.00012 -0.00012 1.51506 A7 2.10305 0.00001 0.00000 0.00013 0.00013 2.10318 A8 1.67919 0.00001 0.00000 0.00027 0.00027 1.67946 A9 1.86616 0.00001 0.00000 0.00028 0.00028 1.86644 A10 1.17904 0.00000 0.00000 0.00011 0.00011 1.17915 A11 1.86623 0.00001 0.00000 0.00023 0.00023 1.86646 A12 0.77039 0.00000 0.00000 -0.00002 -0.00002 0.77038 A13 0.77034 0.00001 0.00000 0.00010 0.00010 0.77043 A14 1.03754 0.00001 0.00000 0.00010 0.00010 1.03764 A15 0.95649 0.00001 0.00000 0.00004 0.00004 0.95653 A16 2.07692 0.00001 0.00000 0.00020 0.00020 2.07711 A17 2.07481 -0.00002 0.00000 -0.00008 -0.00008 2.07473 A18 1.77787 0.00000 0.00000 -0.00031 -0.00031 1.77756 A19 2.22253 0.00000 0.00000 -0.00030 -0.00030 2.22223 A20 1.98642 0.00001 0.00000 0.00010 0.00010 1.98652 A21 2.28763 0.00001 0.00000 -0.00008 -0.00008 2.28755 A22 1.51988 -0.00001 0.00000 -0.00016 -0.00016 1.51971 A23 1.49290 0.00000 0.00000 0.00002 0.00002 1.49291 A24 1.43566 0.00001 0.00000 0.00012 0.00012 1.43577 A25 2.14099 0.00000 0.00000 0.00002 0.00002 2.14101 A26 0.85166 0.00001 0.00000 0.00004 0.00004 0.85170 A27 0.85934 0.00001 0.00000 -0.00004 -0.00004 0.85930 A28 0.76079 0.00000 0.00000 0.00001 0.00001 0.76079 A29 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A30 2.07462 0.00001 0.00000 0.00021 0.00021 2.07482 A31 2.22247 0.00000 0.00000 -0.00026 -0.00026 2.22221 A32 1.98654 -0.00001 0.00000 -0.00002 -0.00002 1.98652 A33 1.51988 0.00000 0.00000 -0.00001 -0.00001 1.51987 A34 1.49296 0.00000 0.00000 -0.00002 -0.00002 1.49294 A35 1.43564 0.00000 0.00000 -0.00007 -0.00007 1.43556 A36 2.14095 0.00000 0.00000 -0.00015 -0.00015 2.14079 A37 0.76083 0.00000 0.00000 -0.00010 -0.00010 0.76073 A38 0.77043 -0.00001 0.00000 -0.00005 -0.00005 0.77039 A39 2.13797 -0.00001 0.00000 -0.00012 -0.00012 2.13785 A40 1.17910 0.00000 0.00000 -0.00003 -0.00003 1.17907 A41 1.90992 0.00000 0.00000 -0.00018 -0.00018 1.90974 A42 1.67937 0.00001 0.00000 0.00012 0.00012 1.67949 A43 1.51548 0.00000 0.00000 -0.00014 -0.00014 1.51534 A44 1.86638 0.00000 0.00000 0.00004 0.00004 1.86642 A45 2.06290 -0.00001 0.00000 -0.00005 -0.00005 2.06285 A46 2.06289 0.00000 0.00000 -0.00007 -0.00007 2.06281 A47 2.10309 0.00001 0.00000 0.00010 0.00010 2.10319 A48 0.85168 0.00000 0.00000 -0.00002 -0.00002 0.85166 A49 0.85927 0.00000 0.00000 0.00004 0.00004 0.85931 A50 2.28748 0.00001 0.00000 0.00030 0.00030 2.28778 A51 1.77773 -0.00001 0.00000 -0.00011 -0.00011 1.77762 A52 0.76081 0.00000 0.00000 -0.00004 -0.00004 0.76077 A53 2.22240 0.00000 0.00000 -0.00013 -0.00013 2.22226 A54 1.51974 0.00000 0.00000 0.00027 0.00027 1.52000 A55 1.43565 0.00000 0.00000 -0.00003 -0.00003 1.43562 A56 1.57962 0.00000 0.00000 -0.00002 -0.00002 1.57960 A57 1.49281 0.00000 0.00000 0.00025 0.00025 1.49307 A58 2.14096 0.00000 0.00000 -0.00009 -0.00009 2.14087 A59 2.07698 0.00001 0.00000 0.00007 0.00007 2.07705 A60 2.07484 -0.00001 0.00000 -0.00014 -0.00014 2.07469 A61 1.98650 0.00000 0.00000 0.00002 0.00002 1.98653 A62 0.76081 0.00000 0.00000 -0.00004 -0.00004 0.76077 A63 2.22236 0.00000 0.00000 -0.00003 -0.00003 2.22233 A64 1.52000 -0.00001 0.00000 -0.00029 -0.00029 1.51971 A65 1.43577 0.00000 0.00000 -0.00014 -0.00014 1.43563 A66 1.49298 0.00001 0.00000 -0.00004 -0.00004 1.49294 A67 2.14112 0.00000 0.00000 -0.00029 -0.00029 2.14083 A68 2.07688 0.00001 0.00000 0.00022 0.00022 2.07711 A69 2.07478 -0.00001 0.00000 -0.00003 -0.00003 2.07475 A70 1.98646 0.00000 0.00000 0.00007 0.00007 1.98653 A71 1.28166 0.00000 0.00000 0.00026 0.00026 1.28192 D1 -0.31582 0.00000 0.00000 0.00024 0.00024 -0.31558 D2 -2.87092 0.00000 0.00000 -0.00019 -0.00019 -2.87111 D3 1.59208 0.00000 0.00000 0.00004 0.00004 1.59212 D4 1.61221 0.00000 0.00000 -0.00006 -0.00006 1.61215 D5 -3.10246 -0.00001 0.00000 -0.00019 -0.00019 -3.10264 D6 0.62563 -0.00001 0.00000 -0.00062 -0.00062 0.62501 D7 -1.19456 -0.00001 0.00000 -0.00039 -0.00039 -1.19495 D8 -1.17443 -0.00001 0.00000 -0.00049 -0.00049 -1.17492 D9 -2.33958 0.00000 0.00000 0.00011 0.00011 -2.33946 D10 1.38851 -0.00001 0.00000 -0.00032 -0.00032 1.38819 D11 -0.43168 -0.00001 0.00000 -0.00009 -0.00009 -0.43177 D12 -0.41155 0.00000 0.00000 -0.00020 -0.00020 -0.41174 D13 -1.98393 0.00000 0.00000 0.00013 0.00013 -1.98379 D14 1.74416 -0.00001 0.00000 -0.00030 -0.00030 1.74386 D15 -0.07603 0.00000 0.00000 -0.00007 -0.00007 -0.07610 D16 -0.05590 0.00000 0.00000 -0.00017 -0.00017 -0.05607 D17 0.31578 0.00000 0.00000 -0.00018 -0.00018 0.31560 D18 2.87103 0.00000 0.00000 0.00017 0.00017 2.87120 D19 -1.61235 0.00000 0.00000 0.00006 0.00006 -1.61229 D20 3.10242 0.00000 0.00000 0.00025 0.00025 3.10267 D21 -0.62551 0.00001 0.00000 0.00059 0.00059 -0.62491 D22 1.17430 0.00001 0.00000 0.00048 0.00048 1.17478 D23 2.33964 0.00000 0.00000 -0.00020 -0.00020 2.33944 D24 -1.38829 0.00000 0.00000 0.00015 0.00015 -1.38814 D25 0.41152 0.00000 0.00000 0.00004 0.00004 0.41155 D26 1.98392 0.00000 0.00000 -0.00019 -0.00019 1.98374 D27 -1.74400 0.00000 0.00000 0.00016 0.00016 -1.74385 D28 0.05580 0.00000 0.00000 0.00004 0.00004 0.05585 D29 -2.41954 0.00000 0.00000 -0.00011 -0.00011 -2.41965 D30 -3.14157 0.00000 0.00000 0.00007 0.00007 -3.14149 D31 -1.22068 0.00000 0.00000 0.00000 0.00000 -1.22068 D32 1.94284 0.00000 0.00000 -0.00021 -0.00021 1.94263 D33 1.22082 0.00000 0.00000 -0.00003 -0.00003 1.22079 D34 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D35 -3.14156 0.00000 0.00000 -0.00010 -0.00010 3.14152 D36 2.41960 0.00000 0.00000 0.00008 0.00008 2.41968 D37 -1.94270 0.00000 0.00000 0.00001 0.00001 -1.94269 D38 -1.69763 0.00001 0.00000 -0.00010 -0.00010 -1.69773 D39 -2.41965 0.00001 0.00000 0.00008 0.00008 -2.41957 D40 -0.49877 0.00001 0.00000 0.00001 0.00001 -0.49876 D41 1.43421 0.00000 0.00000 0.00005 0.00005 1.43426 D42 2.46262 0.00000 0.00000 -0.00002 -0.00002 2.46259 D43 1.98385 0.00000 0.00000 -0.00004 -0.00004 1.98381 D44 -2.70514 0.00000 0.00000 0.00015 0.00015 -2.70500 D45 -1.67674 -0.00001 0.00000 0.00008 0.00008 -1.67667 D46 -2.15551 0.00000 0.00000 0.00006 0.00006 -2.15545 D47 2.72493 0.00000 0.00000 -0.00004 -0.00004 2.72489 D48 -2.52986 -0.00001 0.00000 -0.00011 -0.00011 -2.52997 D49 -3.00863 0.00000 0.00000 -0.00013 -0.00013 -3.00875 D50 -3.09487 0.00001 0.00000 -0.00004 -0.00004 -3.09490 D51 1.11961 0.00000 0.00000 -0.00004 -0.00004 1.11957 D52 0.63912 0.00001 0.00000 0.00000 0.00000 0.63912 D53 1.18475 0.00000 0.00000 -0.00005 -0.00005 1.18470 D54 1.64639 0.00000 0.00000 -0.00008 -0.00008 1.64631 D55 -1.98358 0.00000 0.00000 0.00008 0.00008 -1.98350 D56 2.15548 0.00000 0.00000 0.00014 0.00014 2.15562 D57 -1.43401 -0.00001 0.00000 -0.00012 -0.00012 -1.43413 D58 2.70505 0.00000 0.00000 -0.00006 -0.00006 2.70500 D59 -2.46235 0.00000 0.00000 -0.00013 -0.00013 -2.46248 D60 1.67671 0.00001 0.00000 -0.00007 -0.00007 1.67664 D61 -0.90285 0.00000 0.00000 0.00010 0.00010 -0.90275 D62 2.02928 0.00001 0.00000 0.00008 0.00008 2.02935 D63 0.43170 0.00000 0.00000 -0.00008 -0.00008 0.43162 D64 0.41163 0.00000 0.00000 -0.00014 -0.00014 0.41149 D65 0.85288 0.00000 0.00000 -0.00005 -0.00005 0.85283 D66 2.33940 0.00000 0.00000 0.00022 0.00022 2.33962 D67 -1.38834 0.00001 0.00000 0.00013 0.00013 -1.38821 D68 0.07601 0.00000 0.00000 -0.00008 -0.00008 0.07593 D69 0.05594 0.00000 0.00000 -0.00014 -0.00014 0.05580 D70 0.49720 0.00000 0.00000 -0.00006 -0.00006 0.49714 D71 1.98371 0.00000 0.00000 0.00021 0.00021 1.98392 D72 -1.74403 0.00001 0.00000 0.00012 0.00012 -1.74390 D73 -1.59260 0.00000 0.00000 0.00008 0.00008 -1.59252 D74 -1.61267 0.00000 0.00000 0.00002 0.00002 -1.61265 D75 -1.17142 0.00000 0.00000 0.00011 0.00011 -1.17131 D76 0.31509 0.00000 0.00000 0.00038 0.00038 0.31547 D77 2.87054 0.00001 0.00000 0.00029 0.00029 2.87083 D78 1.19476 0.00000 0.00000 0.00001 0.00001 1.19477 D79 1.17469 0.00000 0.00000 -0.00006 -0.00006 1.17463 D80 1.61595 0.00000 0.00000 0.00003 0.00003 1.61598 D81 3.10246 0.00000 0.00000 0.00030 0.00030 3.10276 D82 -0.62528 0.00000 0.00000 0.00021 0.00021 -0.62506 D83 -0.41159 0.00000 0.00000 -0.00011 -0.00011 -0.41170 D84 -2.33963 0.00001 0.00000 0.00013 0.00013 -2.33949 D85 1.38848 0.00000 0.00000 -0.00037 -0.00037 1.38811 D86 1.61270 0.00000 0.00000 -0.00024 -0.00024 1.61245 D87 -0.31534 0.00000 0.00000 0.00000 0.00000 -0.31534 D88 -2.87042 -0.00001 0.00000 -0.00051 -0.00051 -2.87092 D89 -1.17467 0.00000 0.00000 -0.00017 -0.00017 -1.17484 D90 -3.10270 0.00000 0.00000 0.00007 0.00007 -3.10264 D91 0.62540 -0.00001 0.00000 -0.00044 -0.00044 0.62497 D92 0.85781 0.00001 0.00000 0.00008 0.00008 0.85789 D93 0.55839 -0.00001 0.00000 -0.00016 -0.00016 0.55823 D94 -1.38681 0.00001 0.00000 0.00021 0.00021 -1.38660 D95 2.31237 0.00000 0.00000 -0.00032 -0.00032 2.31205 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-6.107910D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8791 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,13) 2.777 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7772 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R11 R(3,14) 2.0202 -DE/DX = 0.0 ! ! R12 R(3,15) 2.457 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3922 -DE/DX = 0.0 ! ! R14 R(4,14) 2.4569 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7769 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3921 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,11) 2.0203 -DE/DX = 0.0 ! ! R20 R(6,12) 2.4569 -DE/DX = 0.0 ! ! R21 R(6,13) 2.3922 -DE/DX = 0.0 ! ! R22 R(7,11) 2.4571 -DE/DX = 0.0 ! ! R23 R(8,11) 2.3922 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R26 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R27 R(11,12) 1.076 -DE/DX = 0.0 ! ! R28 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R29 R(14,15) 1.076 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1907 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1886 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4755 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.4115 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.8135 -DE/DX = 0.0 ! ! A6 A(2,1,16) 86.8139 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.4959 -DE/DX = 0.0 ! ! A8 A(3,1,11) 96.2103 -DE/DX = 0.0 ! ! A9 A(3,1,13) 106.923 -DE/DX = 0.0 ! ! A10 A(6,1,9) 67.554 -DE/DX = 0.0 ! ! A11 A(6,1,16) 106.9273 -DE/DX = 0.0 ! ! A12 A(9,1,13) 44.1404 -DE/DX = 0.0 ! ! A13 A(9,1,16) 44.1371 -DE/DX = 0.0 ! ! A14 A(11,1,16) 59.4469 -DE/DX = 0.0 ! ! A15 A(13,1,16) 54.803 -DE/DX = 0.0 ! ! A16 A(1,3,4) 118.9985 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.8781 -DE/DX = 0.0 ! ! A18 A(1,3,14) 101.8645 -DE/DX = 0.0 ! ! A19 A(1,3,15) 127.3415 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8132 -DE/DX = 0.0 ! ! A21 A(4,3,9) 131.0717 -DE/DX = 0.0 ! ! A22 A(4,3,15) 87.0826 -DE/DX = 0.0 ! ! A23 A(4,3,16) 85.5367 -DE/DX = 0.0 ! ! A24 A(5,3,15) 82.2572 -DE/DX = 0.0 ! ! A25 A(5,3,16) 122.6697 -DE/DX = 0.0 ! ! A26 A(9,3,15) 48.7968 -DE/DX = 0.0 ! ! A27 A(9,3,16) 49.2366 -DE/DX = 0.0 ! ! A28 A(15,3,16) 43.5898 -DE/DX = 0.0 ! ! A29 A(1,6,7) 119.0065 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.8668 -DE/DX = 0.0 ! ! A31 A(1,6,12) 127.3382 -DE/DX = 0.0 ! ! A32 A(7,6,8) 113.8203 -DE/DX = 0.0 ! ! A33 A(7,6,12) 87.0825 -DE/DX = 0.0 ! ! A34 A(7,6,13) 85.5402 -DE/DX = 0.0 ! ! A35 A(8,6,12) 82.2559 -DE/DX = 0.0 ! ! A36 A(8,6,13) 122.6672 -DE/DX = 0.0 ! ! A37 A(12,6,13) 43.5924 -DE/DX = 0.0 ! ! A38 A(1,9,5) 44.1426 -DE/DX = 0.0 ! ! A39 A(1,9,10) 122.4966 -DE/DX = 0.0 ! ! A40 A(1,9,14) 67.5572 -DE/DX = 0.0 ! ! A41 A(3,9,10) 109.4304 -DE/DX = 0.0 ! ! A42 A(3,9,11) 96.2208 -DE/DX = 0.0 ! ! A43 A(5,9,10) 86.8305 -DE/DX = 0.0 ! ! A44 A(5,9,11) 106.9356 -DE/DX = 0.0 ! ! A45 A(10,9,11) 118.1952 -DE/DX = 0.0 ! ! A46 A(10,9,14) 118.1946 -DE/DX = 0.0 ! ! A47 A(11,9,14) 120.4982 -DE/DX = 0.0 ! ! A48 A(1,11,7) 48.7977 -DE/DX = 0.0 ! ! A49 A(1,11,8) 49.2327 -DE/DX = 0.0 ! ! A50 A(1,11,12) 131.0628 -DE/DX = 0.0 ! ! A51 A(6,11,9) 101.8567 -DE/DX = 0.0 ! ! A52 A(7,11,8) 43.5912 -DE/DX = 0.0 ! ! A53 A(7,11,9) 127.3339 -DE/DX = 0.0 ! ! A54 A(7,11,12) 87.0745 -DE/DX = 0.0 ! ! A55 A(7,11,13) 82.2566 -DE/DX = 0.0 ! ! A56 A(8,11,9) 90.5056 -DE/DX = 0.0 ! ! A57 A(8,11,12) 85.532 -DE/DX = 0.0 ! ! A58 A(8,11,13) 122.6679 -DE/DX = 0.0 ! ! A59 A(9,11,12) 119.0023 -DE/DX = 0.0 ! ! A60 A(9,11,13) 118.8794 -DE/DX = 0.0 ! ! A61 A(12,11,13) 113.8182 -DE/DX = 0.0 ! ! A62 A(4,14,5) 43.5912 -DE/DX = 0.0 ! ! A63 A(4,14,9) 127.3319 -DE/DX = 0.0 ! ! A64 A(4,14,15) 87.0894 -DE/DX = 0.0 ! ! A65 A(4,14,16) 82.2637 -DE/DX = 0.0 ! ! A66 A(5,14,15) 85.5413 -DE/DX = 0.0 ! ! A67 A(5,14,16) 122.6771 -DE/DX = 0.0 ! ! A68 A(9,14,15) 118.9967 -DE/DX = 0.0 ! ! A69 A(9,14,16) 118.8763 -DE/DX = 0.0 ! ! A70 A(15,14,16) 113.8157 -DE/DX = 0.0 ! ! A71 A(1,16,14) 73.4336 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0951 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4913 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2195 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) 92.3728 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.7578 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.846 -DE/DX = 0.0 ! ! D7 D(6,1,3,14) -68.4432 -DE/DX = 0.0 ! ! D8 D(6,1,3,15) -67.2898 -DE/DX = 0.0 ! ! D9 D(11,1,3,4) -134.0479 -DE/DX = 0.0 ! ! D10 D(11,1,3,5) 79.5559 -DE/DX = 0.0 ! ! D11 D(11,1,3,14) -24.7333 -DE/DX = 0.0 ! ! D12 D(11,1,3,15) -23.5799 -DE/DX = 0.0 ! ! D13 D(13,1,3,4) -113.6707 -DE/DX = 0.0 ! ! D14 D(13,1,3,5) 99.9331 -DE/DX = 0.0 ! ! D15 D(13,1,3,14) -4.3561 -DE/DX = 0.0 ! ! D16 D(13,1,3,15) -3.2027 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) 18.0927 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) 164.4981 -DE/DX = 0.0 ! ! D19 D(2,1,6,12) -92.3806 -DE/DX = 0.0 ! ! D20 D(3,1,6,7) 177.7557 -DE/DX = 0.0 ! ! D21 D(3,1,6,8) -35.8388 -DE/DX = 0.0 ! ! D22 D(3,1,6,12) 67.2824 -DE/DX = 0.0 ! ! D23 D(9,1,6,7) 134.0514 -DE/DX = 0.0 ! ! D24 D(9,1,6,8) -79.5431 -DE/DX = 0.0 ! ! D25 D(9,1,6,12) 23.5781 -DE/DX = 0.0 ! ! D26 D(16,1,6,7) 113.6705 -DE/DX = 0.0 ! ! D27 D(16,1,6,8) -99.9241 -DE/DX = 0.0 ! ! D28 D(16,1,6,12) 3.1972 -DE/DX = 0.0 ! ! D29 D(2,1,9,5) -138.6295 -DE/DX = 0.0 ! ! D30 D(2,1,9,10) -179.9984 -DE/DX = 0.0 ! ! D31 D(2,1,9,14) -69.9399 -DE/DX = 0.0 ! ! D32 D(6,1,9,5) 111.3165 -DE/DX = 0.0 ! ! D33 D(6,1,9,10) 69.9476 -DE/DX = 0.0 ! ! D34 D(6,1,9,14) -179.9938 -DE/DX = 0.0 ! ! D35 D(13,1,9,5) 180.0018 -DE/DX = 0.0 ! ! D36 D(13,1,9,10) 138.6329 -DE/DX = 0.0 ! ! D37 D(13,1,9,14) -111.3085 -DE/DX = 0.0 ! ! D38 D(16,1,9,5) -97.2668 -DE/DX = 0.0 ! ! D39 D(16,1,9,10) -138.6357 -DE/DX = 0.0 ! ! D40 D(16,1,9,14) -28.5771 -DE/DX = 0.0 ! ! D41 D(2,1,11,7) 82.1744 -DE/DX = 0.0 ! ! D42 D(2,1,11,8) 141.0975 -DE/DX = 0.0 ! ! D43 D(2,1,11,12) 113.666 -DE/DX = 0.0 ! ! D44 D(3,1,11,7) -154.9933 -DE/DX = 0.0 ! ! D45 D(3,1,11,8) -96.0703 -DE/DX = 0.0 ! ! D46 D(3,1,11,12) -123.5017 -DE/DX = 0.0 ! ! D47 D(16,1,11,7) 156.1267 -DE/DX = 0.0 ! ! D48 D(16,1,11,8) -144.9502 -DE/DX = 0.0 ! ! D49 D(16,1,11,12) -172.3816 -DE/DX = 0.0 ! ! D50 D(2,1,16,14) -177.3228 -DE/DX = 0.0 ! ! D51 D(6,1,16,14) 64.1489 -DE/DX = 0.0 ! ! D52 D(9,1,16,14) 36.6188 -DE/DX = 0.0 ! ! D53 D(11,1,16,14) 67.8811 -DE/DX = 0.0 ! ! D54 D(13,1,16,14) 94.3312 -DE/DX = 0.0 ! ! D55 D(4,3,9,10) -113.6509 -DE/DX = 0.0 ! ! D56 D(4,3,9,11) 123.4999 -DE/DX = 0.0 ! ! D57 D(15,3,9,10) -82.1626 -DE/DX = 0.0 ! ! D58 D(15,3,9,11) 154.9881 -DE/DX = 0.0 ! ! D59 D(16,3,9,10) -141.0823 -DE/DX = 0.0 ! ! D60 D(16,3,9,11) 96.0684 -DE/DX = 0.0 ! ! D61 D(3,5,9,14) -51.7295 -DE/DX = 0.0 ! ! D62 D(11,6,13,1) 116.2689 -DE/DX = 0.0 ! ! D63 D(3,9,11,6) 24.7347 -DE/DX = 0.0 ! ! D64 D(3,9,11,7) 23.5845 -DE/DX = 0.0 ! ! D65 D(3,9,11,8) 48.8666 -DE/DX = 0.0 ! ! D66 D(3,9,11,12) 134.0375 -DE/DX = 0.0 ! ! D67 D(3,9,11,13) -79.546 -DE/DX = 0.0 ! ! D68 D(5,9,11,6) 4.3553 -DE/DX = 0.0 ! ! D69 D(5,9,11,7) 3.2051 -DE/DX = 0.0 ! ! D70 D(5,9,11,8) 28.4872 -DE/DX = 0.0 ! ! D71 D(5,9,11,12) 113.6581 -DE/DX = 0.0 ! ! D72 D(5,9,11,13) -99.9254 -DE/DX = 0.0 ! ! D73 D(10,9,11,6) -91.2493 -DE/DX = 0.0 ! ! D74 D(10,9,11,7) -92.3994 -DE/DX = 0.0 ! ! D75 D(10,9,11,8) -67.1173 -DE/DX = 0.0 ! ! D76 D(10,9,11,12) 18.0536 -DE/DX = 0.0 ! ! D77 D(10,9,11,13) 164.4701 -DE/DX = 0.0 ! ! D78 D(14,9,11,6) 68.4549 -DE/DX = 0.0 ! ! D79 D(14,9,11,7) 67.3048 -DE/DX = 0.0 ! ! D80 D(14,9,11,8) 92.5869 -DE/DX = 0.0 ! ! D81 D(14,9,11,12) 177.7578 -DE/DX = 0.0 ! ! D82 D(14,9,11,13) -35.8257 -DE/DX = 0.0 ! ! D83 D(1,9,14,4) -23.5824 -DE/DX = 0.0 ! ! D84 D(1,9,14,15) -134.0507 -DE/DX = 0.0 ! ! D85 D(1,9,14,16) 79.5541 -DE/DX = 0.0 ! ! D86 D(10,9,14,4) 92.4008 -DE/DX = 0.0 ! ! D87 D(10,9,14,15) -18.0676 -DE/DX = 0.0 ! ! D88 D(10,9,14,16) -164.4627 -DE/DX = 0.0 ! ! D89 D(11,9,14,4) -67.3035 -DE/DX = 0.0 ! ! D90 D(11,9,14,15) -177.7719 -DE/DX = 0.0 ! ! D91 D(11,9,14,16) 35.833 -DE/DX = 0.0 ! ! D92 D(4,14,16,1) 49.1488 -DE/DX = 0.0 ! ! D93 D(5,14,16,1) 31.9934 -DE/DX = 0.0 ! ! D94 D(9,14,16,1) -79.4586 -DE/DX = 0.0 ! ! D95 D(15,14,16,1) 132.4889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003097 -2.479513 -0.427428 2 1 0 -0.031794 -3.119271 0.437073 3 6 0 -1.183634 -1.868274 -0.831068 4 1 0 -2.121288 -2.260375 -0.477837 5 1 0 -1.235811 -1.439273 -1.814587 6 6 0 1.226475 -1.971124 -0.827084 7 1 0 2.126262 -2.441503 -0.470872 8 1 0 1.317995 -1.548210 -1.810337 9 6 0 0.118746 0.389844 -0.223854 10 1 0 0.147431 1.029913 -1.088107 11 6 0 1.299306 -0.221183 0.179910 12 1 0 2.236995 0.170852 -0.173432 13 1 0 1.351453 -0.650197 1.163394 14 6 0 -1.110756 -0.118462 0.175931 15 1 0 -2.010463 0.352067 -0.180290 16 1 0 -1.202404 -0.541233 1.159240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389319 2.121299 0.000000 4 H 2.130093 2.437365 1.075969 0.000000 5 H 2.127415 3.056472 1.074279 1.801438 0.000000 6 C 1.389255 2.121220 2.412306 3.378336 2.705712 7 H 2.130142 2.437405 3.378424 4.251416 3.756804 8 H 2.127216 3.056307 2.705468 3.756515 2.556132 9 C 2.879149 3.573986 2.676566 3.479356 2.776855 10 H 3.574245 4.424254 3.199577 4.042958 2.921988 11 C 2.676783 3.199512 3.146423 4.036260 3.447982 12 H 3.479506 4.042899 4.036240 4.999816 4.164886 13 H 2.777033 2.921855 3.447935 4.164881 4.023052 14 C 2.676848 3.199564 2.020198 2.456904 2.392142 15 H 3.479719 4.043075 2.457046 2.631667 2.545567 16 H 2.777190 2.922008 2.392220 2.545549 3.106645 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074253 1.801509 0.000000 9 C 2.676775 3.479607 2.776901 0.000000 10 H 3.199796 4.043202 2.922081 1.075846 0.000000 11 C 2.020306 2.457070 2.392161 1.389281 2.121303 12 H 2.456924 2.631564 2.545426 2.130136 2.437395 13 H 2.392168 2.545570 3.106545 2.127372 3.056419 14 C 3.146593 4.036479 3.447938 1.389201 2.121225 15 H 4.036499 5.000097 4.164941 2.129989 2.437235 16 H 3.448119 4.165130 4.023034 2.127273 3.056326 11 12 13 14 15 11 C 0.000000 12 H 1.076013 0.000000 13 H 1.074250 1.801503 0.000000 14 C 2.412253 3.378343 2.705605 0.000000 15 H 3.378302 4.251328 3.756660 1.075994 0.000000 16 H 2.705563 3.756667 2.556183 1.074258 1.801468 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 -1.412631 -0.001615 -0.277553 2 1 0 -1.804452 -0.002070 -1.279527 3 6 0 -0.975451 -1.207265 0.256758 4 1 0 -1.298150 -2.127164 -0.198610 5 1 0 -0.821213 -1.279112 1.317477 6 6 0 -0.978414 1.205039 0.256742 7 1 0 -1.303257 2.124249 -0.198550 8 1 0 -0.824302 1.277018 1.317443 9 6 0 1.412485 0.001590 0.277611 10 1 0 1.804670 0.002021 1.279427 11 6 0 0.975542 1.207254 -0.256764 12 1 0 1.298150 2.127191 0.198695 13 1 0 0.821281 1.279072 -1.317452 14 6 0 0.978383 -1.204998 -0.256786 15 1 0 1.303373 -2.124133 0.198555 16 1 0 0.824419 -1.277109 -1.317506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909548 4.0338779 2.4717533 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03225 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52885 -0.50794 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47899 -0.33716 -0.28104 Alpha virt. eigenvalues -- 0.14410 0.20684 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34114 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41869 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57354 0.88002 0.88845 0.89372 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09168 1.12131 1.14698 1.20028 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29576 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40628 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45968 1.48845 1.61268 1.62725 1.67696 Alpha virt. eigenvalues -- 1.77728 1.95856 2.00054 2.28248 2.30812 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303748 0.407695 0.438442 -0.044488 -0.049707 0.438434 2 H 0.407695 0.468766 -0.042380 -0.002380 0.002274 -0.042393 3 C 0.438442 -0.042380 5.373213 0.387633 0.397072 -0.112875 4 H -0.044488 -0.002380 0.387633 0.471787 -0.024082 0.003388 5 H -0.049707 0.002274 0.397072 -0.024082 0.474416 0.000554 6 C 0.438434 -0.042393 -0.112875 0.003388 0.000554 5.373236 7 H -0.044480 -0.002379 0.003387 -0.000062 -0.000042 0.387641 8 H -0.049738 0.002275 0.000554 -0.000042 0.001855 0.397080 9 C -0.052648 0.000009 -0.055848 0.001085 -0.006391 -0.055808 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055817 0.000217 -0.018463 0.000187 0.000461 0.093292 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010556 13 H -0.006391 0.000398 0.000461 -0.000011 -0.000005 -0.021011 14 C -0.055808 0.000217 0.093372 -0.010561 -0.021018 -0.018450 15 H 0.001084 -0.000016 -0.010556 -0.000292 -0.000563 0.000187 16 H -0.006388 0.000397 -0.021014 -0.000563 0.000959 0.000460 7 8 9 10 11 12 1 C -0.044480 -0.049738 -0.052648 0.000010 -0.055817 0.001084 2 H -0.002379 0.002275 0.000009 0.000004 0.000217 -0.000016 3 C 0.003387 0.000554 -0.055848 0.000217 -0.018463 0.000187 4 H -0.000062 -0.000042 0.001085 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006391 0.000397 0.000461 -0.000011 6 C 0.387641 0.397080 -0.055808 0.000216 0.093292 -0.010556 7 H 0.471763 -0.024074 0.001084 -0.000016 -0.010554 -0.000292 8 H -0.024074 0.474412 -0.006390 0.000397 -0.021013 -0.000563 9 C 0.001084 -0.006390 5.303828 0.407701 0.438473 -0.044489 10 H -0.000016 0.000397 0.407701 0.468685 -0.042363 -0.002378 11 C -0.010554 -0.021013 0.438473 -0.042363 5.373211 0.387632 12 H -0.000292 -0.000563 -0.044489 -0.002378 0.387632 0.471789 13 H -0.000563 0.000959 -0.049718 0.002273 0.397089 -0.024076 14 C 0.000187 0.000461 0.438363 -0.042376 -0.112886 0.003387 15 H 0.000000 -0.000011 -0.044503 -0.002381 0.003388 -0.000062 16 H -0.000011 -0.000005 -0.049726 0.002274 0.000554 -0.000042 13 14 15 16 1 C -0.006391 -0.055808 0.001084 -0.006388 2 H 0.000398 0.000217 -0.000016 0.000397 3 C 0.000461 0.093372 -0.010556 -0.021014 4 H -0.000011 -0.010561 -0.000292 -0.000563 5 H -0.000005 -0.021018 -0.000563 0.000959 6 C -0.021011 -0.018450 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049718 0.438363 -0.044503 -0.049726 10 H 0.002273 -0.042376 -0.002381 0.002274 11 C 0.397089 -0.112886 0.003388 0.000554 12 H -0.024076 0.003387 -0.000062 -0.000042 13 H 0.474376 0.000556 -0.000042 0.001854 14 C 0.000556 5.373235 0.387644 0.397092 15 H -0.000042 0.387644 0.471794 -0.024077 16 H 0.001854 0.397092 -0.024077 0.474387 Mulliken atomic charges: 1 1 C -0.225032 2 H 0.207311 3 C -0.433402 4 H 0.218416 5 H 0.223831 6 C -0.433398 7 H 0.218412 8 H 0.223844 9 C -0.225024 10 H 0.207357 11 C -0.433409 12 H 0.218406 13 H 0.223851 14 C -0.433417 15 H 0.218405 16 H 0.223847 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008846 6 C 0.008858 9 C -0.017667 11 C 0.008849 14 C 0.008835 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0001 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3739 YY= -35.6433 ZZ= -36.8767 XY= -0.0113 XZ= 2.0260 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4092 YY= 3.3213 ZZ= 2.0880 XY= -0.0113 XZ= 2.0260 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= 0.0019 ZZZ= -0.0008 XYY= 0.0000 XXY= -0.0013 XXZ= 0.0013 XZZ= 0.0016 YZZ= -0.0004 YYZ= -0.0005 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6248 YYYY= -308.2218 ZZZZ= -86.4932 XXXY= -0.0777 XXXZ= 13.2430 YYYX= -0.0259 YYYZ= 0.0139 ZZZX= 2.6538 ZZZY= 0.0023 XXYY= -111.4815 XXZZ= -73.4591 YYZZ= -68.8210 XXYZ= 0.0060 YYXZ= 4.0255 ZZXY= -0.0026 N-N= 2.317633455755D+02 E-N=-1.001867655908D+03 KE= 2.312269237867D+02 1|1|UNPC-CHWS-106|FTS|RHF|3-21G|C6H10|DL2310|04-Dec-2012|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||trial1chairts||0,1|C, -0.003096798,-2.4795131735,-0.427427603|H,-0.0317939321,-3.1192711502, 0.4370728595|C,-1.1836343773,-1.8682744266,-0.8310680259|H,-2.12128780 65,-2.2603750047,-0.4778367919|H,-1.2358109535,-1.4392730685,-1.814587 2857|C,1.2264745718,-1.97112449,-0.8270838384|H,2.1262624136,-2.441502 7149,-0.4708719315|H,1.3179949749,-1.5482100888,-1.8103372463|C,0.1187 461079,0.3898443464,-0.2238544303|H,0.1474310217,1.0299131647,-1.08810 74995|C,1.2993057877,-0.2211830538,0.179909559|H,2.2369953513,0.170852 3506,-0.1734324289|H,1.3514525646,-0.6501974924,1.1633937953|C,-1.1107 562717,-0.1184623329,0.1759313699|H,-2.0104627219,0.3520671726,-0.1802 904018|H,-1.2024036625,-0.5412329879,1.1592401993||Version=EM64W-G09Re vC.01|State=1-A|HF=-231.6193224|RMSD=4.584e-009|RMSF=2.548e-005|Dipole =0.000038,0.0003533,0.0000927|Quadrupole=2.4599213,-2.8694889,0.409567 6,-0.2238556,-0.1119596,-2.7056154|PG=C01 [X(C6H10)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 13:06:38 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\dl2310\3rdyearlab\trial1chairTS.chk ------------- trial1chairts ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.003096798,-2.4795131735,-0.427427603 H,0,-0.0317939321,-3.1192711502,0.4370728595 C,0,-1.1836343773,-1.8682744266,-0.8310680259 H,0,-2.1212878065,-2.2603750047,-0.4778367919 H,0,-1.2358109535,-1.4392730685,-1.8145872857 C,0,1.2264745718,-1.97112449,-0.8270838384 H,0,2.1262624136,-2.4415027149,-0.4708719315 H,0,1.3179949749,-1.5482100888,-1.8103372463 C,0,0.1187461079,0.3898443464,-0.2238544303 H,0,0.1474310217,1.0299131647,-1.0881074995 C,0,1.2993057877,-0.2211830538,0.179909559 H,0,2.2369953513,0.1708523506,-0.1734324289 H,0,1.3514525646,-0.6501974924,1.1633937953 C,0,-1.1107562717,-0.1184623329,0.1759313699 H,0,-2.0104627219,0.3520671726,-0.1802904018 H,0,-1.2024036625,-0.5412329879,1.1592401993 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8791 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.777 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7772 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.6766 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.0202 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.457 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.3922 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.4569 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.7769 calculate D2E/DX2 analytically ! ! R16 R(5,14) 2.3921 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,11) 2.0203 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.4569 calculate D2E/DX2 analytically ! ! R21 R(6,13) 2.3922 calculate D2E/DX2 analytically ! ! R22 R(7,11) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.3922 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R26 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R28 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1907 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1886 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.4755 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 109.4115 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 86.8135 calculate D2E/DX2 analytically ! ! A6 A(2,1,16) 86.8139 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 120.4959 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 96.2103 calculate D2E/DX2 analytically ! ! A9 A(3,1,13) 106.923 calculate D2E/DX2 analytically ! ! A10 A(6,1,9) 67.554 calculate D2E/DX2 analytically ! ! A11 A(6,1,16) 106.9273 calculate D2E/DX2 analytically ! ! A12 A(9,1,13) 44.1404 calculate D2E/DX2 analytically ! ! A13 A(9,1,16) 44.1371 calculate D2E/DX2 analytically ! ! A14 A(11,1,16) 59.4469 calculate D2E/DX2 analytically ! ! A15 A(13,1,16) 54.803 calculate D2E/DX2 analytically ! ! A16 A(1,3,4) 118.9985 calculate D2E/DX2 analytically ! ! A17 A(1,3,5) 118.8781 calculate D2E/DX2 analytically ! ! A18 A(1,3,14) 101.8645 calculate D2E/DX2 analytically ! ! A19 A(1,3,15) 127.3415 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 113.8132 calculate D2E/DX2 analytically ! ! A21 A(4,3,9) 131.0717 calculate D2E/DX2 analytically ! ! A22 A(4,3,15) 87.0826 calculate D2E/DX2 analytically ! ! A23 A(4,3,16) 85.5367 calculate D2E/DX2 analytically ! ! A24 A(5,3,15) 82.2572 calculate D2E/DX2 analytically ! ! A25 A(5,3,16) 122.6697 calculate D2E/DX2 analytically ! ! A26 A(9,3,15) 48.7968 calculate D2E/DX2 analytically ! ! A27 A(9,3,16) 49.2366 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 43.5898 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 119.0065 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 118.8668 calculate D2E/DX2 analytically ! ! A31 A(1,6,12) 127.3382 calculate D2E/DX2 analytically ! ! A32 A(7,6,8) 113.8203 calculate D2E/DX2 analytically ! ! A33 A(7,6,12) 87.0825 calculate D2E/DX2 analytically ! ! A34 A(7,6,13) 85.5402 calculate D2E/DX2 analytically ! ! A35 A(8,6,12) 82.2559 calculate D2E/DX2 analytically ! ! A36 A(8,6,13) 122.6672 calculate D2E/DX2 analytically ! ! A37 A(12,6,13) 43.5924 calculate D2E/DX2 analytically ! ! A38 A(1,9,5) 44.1426 calculate D2E/DX2 analytically ! ! A39 A(1,9,10) 122.4966 calculate D2E/DX2 analytically ! ! A40 A(1,9,14) 67.5572 calculate D2E/DX2 analytically ! ! A41 A(3,9,10) 109.4304 calculate D2E/DX2 analytically ! ! A42 A(3,9,11) 96.2208 calculate D2E/DX2 analytically ! ! A43 A(5,9,10) 86.8305 calculate D2E/DX2 analytically ! ! A44 A(5,9,11) 106.9356 calculate D2E/DX2 analytically ! ! A45 A(10,9,11) 118.1952 calculate D2E/DX2 analytically ! ! A46 A(10,9,14) 118.1946 calculate D2E/DX2 analytically ! ! A47 A(11,9,14) 120.4982 calculate D2E/DX2 analytically ! ! A48 A(1,11,7) 48.7977 calculate D2E/DX2 analytically ! ! A49 A(1,11,8) 49.2327 calculate D2E/DX2 analytically ! ! A50 A(1,11,12) 131.0628 calculate D2E/DX2 analytically ! ! A51 A(6,11,9) 101.8567 calculate D2E/DX2 analytically ! ! A52 A(7,11,8) 43.5912 calculate D2E/DX2 analytically ! ! A53 A(7,11,9) 127.3339 calculate D2E/DX2 analytically ! ! A54 A(7,11,12) 87.0745 calculate D2E/DX2 analytically ! ! A55 A(7,11,13) 82.2566 calculate D2E/DX2 analytically ! ! A56 A(8,11,9) 90.5056 calculate D2E/DX2 analytically ! ! A57 A(8,11,12) 85.532 calculate D2E/DX2 analytically ! ! A58 A(8,11,13) 122.6679 calculate D2E/DX2 analytically ! ! A59 A(9,11,12) 119.0023 calculate D2E/DX2 analytically ! ! A60 A(9,11,13) 118.8794 calculate D2E/DX2 analytically ! ! A61 A(12,11,13) 113.8182 calculate D2E/DX2 analytically ! ! A62 A(4,14,5) 43.5912 calculate D2E/DX2 analytically ! ! A63 A(4,14,9) 127.3319 calculate D2E/DX2 analytically ! ! A64 A(4,14,15) 87.0894 calculate D2E/DX2 analytically ! ! A65 A(4,14,16) 82.2637 calculate D2E/DX2 analytically ! ! A66 A(5,14,15) 85.5413 calculate D2E/DX2 analytically ! ! A67 A(5,14,16) 122.6771 calculate D2E/DX2 analytically ! ! A68 A(9,14,15) 118.9967 calculate D2E/DX2 analytically ! ! A69 A(9,14,16) 118.8763 calculate D2E/DX2 analytically ! ! A70 A(15,14,16) 113.8157 calculate D2E/DX2 analytically ! ! A71 A(1,16,14) 73.4336 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0951 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4913 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2195 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) 92.3728 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -177.7578 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 35.846 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,14) -68.4432 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,15) -67.2898 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,4) -134.0479 calculate D2E/DX2 analytically ! ! D10 D(11,1,3,5) 79.5559 calculate D2E/DX2 analytically ! ! D11 D(11,1,3,14) -24.7333 calculate D2E/DX2 analytically ! ! D12 D(11,1,3,15) -23.5799 calculate D2E/DX2 analytically ! ! D13 D(13,1,3,4) -113.6707 calculate D2E/DX2 analytically ! ! D14 D(13,1,3,5) 99.9331 calculate D2E/DX2 analytically ! ! D15 D(13,1,3,14) -4.3561 calculate D2E/DX2 analytically ! ! D16 D(13,1,3,15) -3.2027 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,7) 18.0927 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,8) 164.4981 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,12) -92.3806 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,7) 177.7557 calculate D2E/DX2 analytically ! ! D21 D(3,1,6,8) -35.8388 calculate D2E/DX2 analytically ! ! D22 D(3,1,6,12) 67.2824 calculate D2E/DX2 analytically ! ! D23 D(9,1,6,7) 134.0514 calculate D2E/DX2 analytically ! ! D24 D(9,1,6,8) -79.5431 calculate D2E/DX2 analytically ! ! D25 D(9,1,6,12) 23.5781 calculate D2E/DX2 analytically ! ! D26 D(16,1,6,7) 113.6705 calculate D2E/DX2 analytically ! ! D27 D(16,1,6,8) -99.9241 calculate D2E/DX2 analytically ! ! D28 D(16,1,6,12) 3.1972 calculate D2E/DX2 analytically ! ! D29 D(2,1,9,5) -138.6295 calculate D2E/DX2 analytically ! ! D30 D(2,1,9,10) -179.9984 calculate D2E/DX2 analytically ! ! D31 D(2,1,9,14) -69.9399 calculate D2E/DX2 analytically ! ! D32 D(6,1,9,5) 111.3165 calculate D2E/DX2 analytically ! ! D33 D(6,1,9,10) 69.9476 calculate D2E/DX2 analytically ! ! D34 D(6,1,9,14) -179.9938 calculate D2E/DX2 analytically ! ! D35 D(13,1,9,5) -179.9982 calculate D2E/DX2 analytically ! ! D36 D(13,1,9,10) 138.6329 calculate D2E/DX2 analytically ! ! D37 D(13,1,9,14) -111.3085 calculate D2E/DX2 analytically ! ! D38 D(16,1,9,5) -97.2668 calculate D2E/DX2 analytically ! ! D39 D(16,1,9,10) -138.6357 calculate D2E/DX2 analytically ! ! D40 D(16,1,9,14) -28.5771 calculate D2E/DX2 analytically ! ! D41 D(2,1,11,7) 82.1744 calculate D2E/DX2 analytically ! ! D42 D(2,1,11,8) 141.0975 calculate D2E/DX2 analytically ! ! D43 D(2,1,11,12) 113.666 calculate D2E/DX2 analytically ! ! D44 D(3,1,11,7) -154.9933 calculate D2E/DX2 analytically ! ! D45 D(3,1,11,8) -96.0703 calculate D2E/DX2 analytically ! ! D46 D(3,1,11,12) -123.5017 calculate D2E/DX2 analytically ! ! D47 D(16,1,11,7) 156.1267 calculate D2E/DX2 analytically ! ! D48 D(16,1,11,8) -144.9502 calculate D2E/DX2 analytically ! ! D49 D(16,1,11,12) -172.3816 calculate D2E/DX2 analytically ! ! D50 D(2,1,16,14) -177.3228 calculate D2E/DX2 analytically ! ! D51 D(6,1,16,14) 64.1489 calculate D2E/DX2 analytically ! ! D52 D(9,1,16,14) 36.6188 calculate D2E/DX2 analytically ! ! D53 D(11,1,16,14) 67.8811 calculate D2E/DX2 analytically ! ! D54 D(13,1,16,14) 94.3312 calculate D2E/DX2 analytically ! ! D55 D(4,3,9,10) -113.6509 calculate D2E/DX2 analytically ! ! D56 D(4,3,9,11) 123.4999 calculate D2E/DX2 analytically ! ! D57 D(15,3,9,10) -82.1626 calculate D2E/DX2 analytically ! ! D58 D(15,3,9,11) 154.9881 calculate D2E/DX2 analytically ! ! D59 D(16,3,9,10) -141.0823 calculate D2E/DX2 analytically ! ! D60 D(16,3,9,11) 96.0684 calculate D2E/DX2 analytically ! ! D61 D(3,5,9,14) -51.7295 calculate D2E/DX2 analytically ! ! D62 D(11,6,13,1) 116.2689 calculate D2E/DX2 analytically ! ! D63 D(3,9,11,6) 24.7347 calculate D2E/DX2 analytically ! ! D64 D(3,9,11,7) 23.5845 calculate D2E/DX2 analytically ! ! D65 D(3,9,11,8) 48.8666 calculate D2E/DX2 analytically ! ! D66 D(3,9,11,12) 134.0375 calculate D2E/DX2 analytically ! ! D67 D(3,9,11,13) -79.546 calculate D2E/DX2 analytically ! ! D68 D(5,9,11,6) 4.3553 calculate D2E/DX2 analytically ! ! D69 D(5,9,11,7) 3.2051 calculate D2E/DX2 analytically ! ! D70 D(5,9,11,8) 28.4872 calculate D2E/DX2 analytically ! ! D71 D(5,9,11,12) 113.6581 calculate D2E/DX2 analytically ! ! D72 D(5,9,11,13) -99.9254 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,6) -91.2493 calculate D2E/DX2 analytically ! ! D74 D(10,9,11,7) -92.3994 calculate D2E/DX2 analytically ! ! D75 D(10,9,11,8) -67.1173 calculate D2E/DX2 analytically ! ! D76 D(10,9,11,12) 18.0536 calculate D2E/DX2 analytically ! ! D77 D(10,9,11,13) 164.4701 calculate D2E/DX2 analytically ! ! D78 D(14,9,11,6) 68.4549 calculate D2E/DX2 analytically ! ! D79 D(14,9,11,7) 67.3048 calculate D2E/DX2 analytically ! ! D80 D(14,9,11,8) 92.5869 calculate D2E/DX2 analytically ! ! D81 D(14,9,11,12) 177.7578 calculate D2E/DX2 analytically ! ! D82 D(14,9,11,13) -35.8257 calculate D2E/DX2 analytically ! ! D83 D(1,9,14,4) -23.5824 calculate D2E/DX2 analytically ! ! D84 D(1,9,14,15) -134.0507 calculate D2E/DX2 analytically ! ! D85 D(1,9,14,16) 79.5541 calculate D2E/DX2 analytically ! ! D86 D(10,9,14,4) 92.4008 calculate D2E/DX2 analytically ! ! D87 D(10,9,14,15) -18.0676 calculate D2E/DX2 analytically ! ! D88 D(10,9,14,16) -164.4627 calculate D2E/DX2 analytically ! ! D89 D(11,9,14,4) -67.3035 calculate D2E/DX2 analytically ! ! D90 D(11,9,14,15) -177.7719 calculate D2E/DX2 analytically ! ! D91 D(11,9,14,16) 35.833 calculate D2E/DX2 analytically ! ! D92 D(4,14,16,1) 49.1488 calculate D2E/DX2 analytically ! ! D93 D(5,14,16,1) 31.9934 calculate D2E/DX2 analytically ! ! D94 D(9,14,16,1) -79.4586 calculate D2E/DX2 analytically ! ! D95 D(15,14,16,1) 132.4889 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 -0.003097 -2.479513 -0.427428 2 1 0 -0.031794 -3.119271 0.437073 3 6 0 -1.183634 -1.868274 -0.831068 4 1 0 -2.121288 -2.260375 -0.477837 5 1 0 -1.235811 -1.439273 -1.814587 6 6 0 1.226475 -1.971124 -0.827084 7 1 0 2.126262 -2.441503 -0.470872 8 1 0 1.317995 -1.548210 -1.810337 9 6 0 0.118746 0.389844 -0.223854 10 1 0 0.147431 1.029913 -1.088107 11 6 0 1.299306 -0.221183 0.179910 12 1 0 2.236995 0.170852 -0.173432 13 1 0 1.351453 -0.650197 1.163394 14 6 0 -1.110756 -0.118462 0.175931 15 1 0 -2.010463 0.352067 -0.180290 16 1 0 -1.202404 -0.541233 1.159240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389319 2.121299 0.000000 4 H 2.130093 2.437365 1.075969 0.000000 5 H 2.127415 3.056472 1.074279 1.801438 0.000000 6 C 1.389255 2.121220 2.412306 3.378336 2.705712 7 H 2.130142 2.437405 3.378424 4.251416 3.756804 8 H 2.127216 3.056307 2.705468 3.756515 2.556132 9 C 2.879149 3.573986 2.676566 3.479356 2.776855 10 H 3.574245 4.424254 3.199577 4.042958 2.921988 11 C 2.676783 3.199512 3.146423 4.036260 3.447982 12 H 3.479506 4.042899 4.036240 4.999816 4.164886 13 H 2.777033 2.921855 3.447935 4.164881 4.023052 14 C 2.676848 3.199564 2.020198 2.456904 2.392142 15 H 3.479719 4.043075 2.457046 2.631667 2.545567 16 H 2.777190 2.922008 2.392220 2.545549 3.106645 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074253 1.801509 0.000000 9 C 2.676775 3.479607 2.776901 0.000000 10 H 3.199796 4.043202 2.922081 1.075846 0.000000 11 C 2.020306 2.457070 2.392161 1.389281 2.121303 12 H 2.456924 2.631564 2.545426 2.130136 2.437395 13 H 2.392168 2.545570 3.106545 2.127372 3.056419 14 C 3.146593 4.036479 3.447938 1.389201 2.121225 15 H 4.036499 5.000097 4.164941 2.129989 2.437235 16 H 3.448119 4.165130 4.023034 2.127273 3.056326 11 12 13 14 15 11 C 0.000000 12 H 1.076013 0.000000 13 H 1.074250 1.801503 0.000000 14 C 2.412253 3.378343 2.705605 0.000000 15 H 3.378302 4.251328 3.756660 1.075994 0.000000 16 H 2.705563 3.756667 2.556183 1.074258 1.801468 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 -1.412631 -0.001615 -0.277553 2 1 0 -1.804452 -0.002070 -1.279527 3 6 0 -0.975451 -1.207265 0.256758 4 1 0 -1.298150 -2.127164 -0.198610 5 1 0 -0.821213 -1.279112 1.317477 6 6 0 -0.978414 1.205039 0.256742 7 1 0 -1.303257 2.124249 -0.198550 8 1 0 -0.824302 1.277018 1.317443 9 6 0 1.412485 0.001590 0.277611 10 1 0 1.804670 0.002021 1.279427 11 6 0 0.975542 1.207254 -0.256764 12 1 0 1.298150 2.127191 0.198695 13 1 0 0.821281 1.279072 -1.317452 14 6 0 0.978383 -1.204998 -0.256786 15 1 0 1.303373 -2.124133 0.198555 16 1 0 0.824419 -1.277109 -1.317506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909548 4.0338779 2.4717533 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7633455755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\dl2310\3rdyearlab\trial1chairTS.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322426 A.U. after 1 cycles Convg = 0.1041D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.10D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.56D-10 5.54D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.50D-11 1.54D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-12 4.53D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.45D-14 7.53D-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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.90D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03225 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52885 -0.50794 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47899 -0.33716 -0.28104 Alpha virt. eigenvalues -- 0.14410 0.20684 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34114 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41869 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57354 0.88002 0.88845 0.89372 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09168 1.12131 1.14698 1.20028 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29576 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40628 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45968 1.48845 1.61268 1.62725 1.67696 Alpha virt. eigenvalues -- 1.77728 1.95856 2.00054 2.28248 2.30812 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303748 0.407695 0.438442 -0.044488 -0.049707 0.438434 2 H 0.407695 0.468766 -0.042380 -0.002380 0.002274 -0.042393 3 C 0.438442 -0.042380 5.373213 0.387633 0.397072 -0.112875 4 H -0.044488 -0.002380 0.387633 0.471787 -0.024082 0.003388 5 H -0.049707 0.002274 0.397072 -0.024082 0.474416 0.000554 6 C 0.438434 -0.042393 -0.112875 0.003388 0.000554 5.373236 7 H -0.044480 -0.002379 0.003387 -0.000062 -0.000042 0.387641 8 H -0.049738 0.002275 0.000554 -0.000042 0.001855 0.397080 9 C -0.052648 0.000009 -0.055848 0.001085 -0.006391 -0.055808 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055817 0.000217 -0.018463 0.000187 0.000461 0.093292 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010556 13 H -0.006391 0.000398 0.000461 -0.000011 -0.000005 -0.021011 14 C -0.055808 0.000217 0.093372 -0.010561 -0.021018 -0.018450 15 H 0.001084 -0.000016 -0.010556 -0.000292 -0.000563 0.000187 16 H -0.006388 0.000397 -0.021014 -0.000563 0.000959 0.000460 7 8 9 10 11 12 1 C -0.044480 -0.049738 -0.052648 0.000010 -0.055817 0.001084 2 H -0.002379 0.002275 0.000009 0.000004 0.000217 -0.000016 3 C 0.003387 0.000554 -0.055848 0.000217 -0.018463 0.000187 4 H -0.000062 -0.000042 0.001085 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006391 0.000397 0.000461 -0.000011 6 C 0.387641 0.397080 -0.055808 0.000216 0.093292 -0.010556 7 H 0.471763 -0.024074 0.001084 -0.000016 -0.010554 -0.000292 8 H -0.024074 0.474412 -0.006390 0.000397 -0.021013 -0.000563 9 C 0.001084 -0.006390 5.303828 0.407701 0.438473 -0.044489 10 H -0.000016 0.000397 0.407701 0.468685 -0.042363 -0.002378 11 C -0.010554 -0.021013 0.438473 -0.042363 5.373211 0.387632 12 H -0.000292 -0.000563 -0.044489 -0.002378 0.387632 0.471789 13 H -0.000563 0.000959 -0.049718 0.002273 0.397089 -0.024076 14 C 0.000187 0.000461 0.438363 -0.042376 -0.112886 0.003387 15 H 0.000000 -0.000011 -0.044503 -0.002381 0.003388 -0.000062 16 H -0.000011 -0.000005 -0.049726 0.002274 0.000554 -0.000042 13 14 15 16 1 C -0.006391 -0.055808 0.001084 -0.006388 2 H 0.000398 0.000217 -0.000016 0.000397 3 C 0.000461 0.093372 -0.010556 -0.021014 4 H -0.000011 -0.010561 -0.000292 -0.000563 5 H -0.000005 -0.021018 -0.000563 0.000959 6 C -0.021011 -0.018450 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049718 0.438363 -0.044503 -0.049726 10 H 0.002273 -0.042376 -0.002381 0.002274 11 C 0.397089 -0.112886 0.003388 0.000554 12 H -0.024076 0.003387 -0.000062 -0.000042 13 H 0.474376 0.000556 -0.000042 0.001854 14 C 0.000556 5.373235 0.387644 0.397092 15 H -0.000042 0.387644 0.471794 -0.024077 16 H 0.001854 0.397092 -0.024077 0.474387 Mulliken atomic charges: 1 1 C -0.225032 2 H 0.207311 3 C -0.433402 4 H 0.218416 5 H 0.223831 6 C -0.433398 7 H 0.218412 8 H 0.223844 9 C -0.225024 10 H 0.207357 11 C -0.433409 12 H 0.218406 13 H 0.223851 14 C -0.433417 15 H 0.218405 16 H 0.223847 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008846 6 C 0.008858 9 C -0.017667 11 C 0.008849 14 C 0.008835 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212586 2 H 0.027458 3 C 0.084265 4 H 0.017999 5 H -0.009739 6 C 0.084360 7 H 0.018018 8 H -0.009738 9 C -0.212457 10 H 0.027466 11 C 0.084118 12 H 0.018017 13 H -0.009705 14 C 0.084259 15 H 0.017988 16 H -0.009725 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185128 2 H 0.000000 3 C 0.092526 4 H 0.000000 5 H 0.000000 6 C 0.092640 7 H 0.000000 8 H 0.000000 9 C -0.184991 10 H 0.000000 11 C 0.092431 12 H 0.000000 13 H 0.000000 14 C 0.092522 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0001 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3739 YY= -35.6433 ZZ= -36.8767 XY= -0.0113 XZ= 2.0260 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4092 YY= 3.3213 ZZ= 2.0880 XY= -0.0113 XZ= 2.0260 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= 0.0019 ZZZ= -0.0008 XYY= 0.0000 XXY= -0.0013 XXZ= 0.0013 XZZ= 0.0016 YZZ= -0.0004 YYZ= -0.0005 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6247 YYYY= -308.2218 ZZZZ= -86.4932 XXXY= -0.0777 XXXZ= 13.2430 YYYX= -0.0259 YYYZ= 0.0139 ZZZX= 2.6538 ZZZY= 0.0023 XXYY= -111.4815 XXZZ= -73.4591 YYZZ= -68.8210 XXYZ= 0.0060 YYXZ= 4.0255 ZZXY= -0.0026 N-N= 2.317633455755D+02 E-N=-1.001867656136D+03 KE= 2.312269238624D+02 Exact polarizability: 64.166 -0.011 70.934 5.808 0.006 49.761 Approx polarizability: 63.877 -0.009 69.182 7.402 0.008 45.875 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 --- -817.8840 -4.7960 -2.9436 -0.0005 0.0005 0.0006 Low frequencies --- 4.3245 209.5194 396.0651 ****** 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 -- -817.8840 209.5194 396.0651 Red. masses -- 9.8848 2.2189 6.7658 Frc consts -- 3.8959 0.0574 0.6253 IR Inten -- 5.8720 1.5752 0.0000 Raman Activ -- 0.0000 0.0000 16.8759 Depolar (P) -- 0.3773 0.6895 0.3847 Depolar (U) -- 0.5479 0.8162 0.5556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.24 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.24 -0.01 0.02 13 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.04 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2518 422.0409 497.0700 Red. masses -- 4.3764 1.9982 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0000 6.3600 0.0000 Raman Activ -- 17.2105 0.0000 3.8815 Depolar (P) -- 0.7500 0.4760 0.5420 Depolar (U) -- 0.8571 0.6450 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1384 574.8224 876.2250 Red. masses -- 1.5774 2.6378 1.6025 Frc consts -- 0.2592 0.5135 0.7249 IR Inten -- 1.2928 0.0000 171.4322 Raman Activ -- 0.0000 36.2302 0.0292 Depolar (P) -- 0.7078 0.7495 0.7183 Depolar (U) -- 0.8289 0.8568 0.8360 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.35 0.00 0.19 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.38 0.03 0.12 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.15 0.04 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.38 -0.03 0.12 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.15 -0.04 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.30 0.00 0.17 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.34 0.03 0.10 13 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.34 -0.03 0.10 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6683 905.3673 909.7098 Red. masses -- 1.3918 1.1816 1.1448 Frc consts -- 0.6302 0.5706 0.5582 IR Inten -- 0.5113 30.2114 0.0045 Raman Activ -- 9.7244 0.0002 0.7400 Depolar (P) -- 0.7220 0.7432 0.7500 Depolar (U) -- 0.8386 0.8527 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.40 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.00 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.29 0.02 -0.15 -0.42 0.02 0.17 -0.20 -0.11 0.25 5 1 -0.13 -0.06 0.03 -0.18 0.03 0.05 0.29 0.20 -0.07 6 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 0.29 -0.02 -0.15 0.42 0.02 -0.17 0.20 -0.11 -0.25 8 1 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.19 0.07 9 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.43 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.32 -0.02 0.16 -0.42 0.02 0.16 0.21 0.11 -0.26 13 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.28 -0.20 0.07 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 15 1 -0.33 0.02 0.16 0.42 0.02 -0.16 -0.21 0.11 0.26 16 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.28 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.2010 1087.2055 1097.1512 Red. masses -- 1.2973 1.9468 1.2729 Frc consts -- 0.7940 1.3558 0.9028 IR Inten -- 3.4780 0.0006 38.3884 Raman Activ -- 0.0000 36.4782 0.0004 Depolar (P) -- 0.2431 0.1283 0.1574 Depolar (U) -- 0.3912 0.2274 0.2720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 0.03 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5213 1135.3833 1137.4304 Red. masses -- 1.0524 1.7033 1.0262 Frc consts -- 0.7605 1.2937 0.7822 IR Inten -- 0.0000 4.2791 2.7752 Raman Activ -- 3.5627 0.0000 0.0000 Depolar (P) -- 0.7500 0.5450 0.4846 Depolar (U) -- 0.8571 0.7055 0.6528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.26 -0.16 0.10 -0.32 0.27 -0.10 0.24 -0.12 0.06 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.09 -0.24 -0.12 -0.06 8 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.10 0.24 -0.12 0.05 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 0.26 0.16 0.10 -0.31 -0.26 -0.10 -0.24 -0.12 -0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0161 1222.0483 1247.4866 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0055 1.0304 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9899 12.6643 7.7106 Depolar (P) -- 0.6650 0.0866 0.7500 Depolar (U) -- 0.7988 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.07 0.09 8 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.07 -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 -- 1267.2832 1367.8752 1391.5619 Red. masses -- 1.3422 1.4592 1.8714 Frc consts -- 1.2700 1.6086 2.1352 IR Inten -- 6.1984 2.9397 0.0000 Raman Activ -- 0.0000 0.0000 23.8945 Depolar (P) -- 0.4784 0.6177 0.2110 Depolar (U) -- 0.6472 0.7636 0.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8919 1414.4419 1575.2511 Red. masses -- 1.3654 1.9616 1.4007 Frc consts -- 1.6036 2.3123 2.0479 IR Inten -- 0.0000 1.1716 4.9088 Raman Activ -- 26.0978 0.0001 0.0000 Depolar (P) -- 0.7500 0.4469 0.7304 Depolar (U) -- 0.8571 0.6177 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.05 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 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9929 1677.7364 1679.4736 Red. masses -- 1.2441 1.4322 1.2232 Frc consts -- 1.8905 2.3752 2.0328 IR Inten -- 0.0000 0.2014 11.5169 Raman Activ -- 18.3042 0.0003 0.0044 Depolar (P) -- 0.7500 0.7359 0.7476 Depolar (U) -- 0.8571 0.8478 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.33 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.08 -0.34 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.05 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.30 -0.07 0.15 -0.31 13 1 -0.08 -0.26 -0.02 0.11 0.35 0.03 0.07 0.32 0.04 14 6 0.00 0.00 0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.33 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7234 1732.0087 3299.1319 Red. masses -- 1.2186 2.5171 1.0604 Frc consts -- 2.0281 4.4489 6.8001 IR Inten -- 0.0027 0.0000 18.9441 Raman Activ -- 18.7617 3.3142 0.3089 Depolar (P) -- 0.7470 0.7500 0.7220 Depolar (U) -- 0.8552 0.8571 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 0.06 -0.15 0.32 0.03 -0.02 0.22 0.10 0.29 0.15 5 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.23 6 6 -0.01 -0.05 -0.03 0.02 0.11 0.03 -0.01 0.03 0.01 7 1 0.06 0.15 0.32 -0.03 -0.02 -0.22 0.12 -0.34 0.18 8 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.28 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 0.01 -0.06 0.03 0.02 -0.11 0.03 -0.01 -0.03 0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.12 0.35 0.18 13 1 0.07 0.33 0.05 0.04 0.32 0.06 -0.05 0.01 -0.28 14 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.10 -0.30 0.15 16 1 0.08 -0.33 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.23 34 35 36 A A A Frequencies -- 3299.5992 3303.9425 3305.9588 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7922 6.8389 6.8070 IR Inten -- 0.1205 0.0112 42.1354 Raman Activ -- 48.2963 149.2964 0.0330 Depolar (P) -- 0.7500 0.2672 0.2503 Depolar (U) -- 0.8571 0.4217 0.4004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.02 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.12 0.34 0.18 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 5 1 -0.06 0.01 -0.34 0.04 -0.01 0.23 0.06 -0.02 0.34 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.10 0.29 -0.15 -0.10 0.30 -0.16 0.11 -0.31 0.16 8 1 0.05 0.01 0.30 0.04 0.01 0.24 -0.05 -0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.02 -0.14 0.00 -0.35 0.00 0.00 -0.01 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.10 -0.30 -0.16 0.10 0.30 0.15 -0.11 -0.30 -0.16 13 1 0.05 -0.01 0.30 -0.04 0.01 -0.23 0.05 -0.01 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.12 -0.35 0.18 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.06 -0.01 -0.34 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8269 3319.3972 3372.3708 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0507 7.0351 7.4687 IR Inten -- 26.5141 0.0157 6.2970 Raman Activ -- 0.2056 319.4596 0.0017 Depolar (P) -- 0.1235 0.1420 0.3183 Depolar (U) -- 0.2199 0.2487 0.4829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.24 0.00 0.59 0.20 0.00 0.51 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 0.02 -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 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.57 -0.22 0.00 -0.54 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.03 0.01 -0.21 0.04 -0.02 0.27 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.03 -0.01 -0.21 0.04 0.02 0.27 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0075 3378.3593 3382.8827 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4883 7.4990 IR Inten -- 0.0005 0.0005 43.2880 Raman Activ -- 124.9010 93.4375 0.0023 Depolar (P) -- 0.6424 0.7496 0.4430 Depolar (U) -- 0.7823 0.8569 0.6140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.10 0.30 0.14 -0.09 -0.27 -0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.36 -0.05 0.02 -0.35 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.09 -0.27 0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 8 1 0.05 0.03 0.33 0.06 0.03 0.39 -0.06 -0.03 -0.37 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.10 -0.30 -0.14 0.09 0.26 0.12 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.37 0.05 -0.02 0.35 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.09 0.27 -0.13 -0.10 0.29 -0.14 -0.09 0.27 -0.13 16 1 -0.05 -0.03 -0.33 -0.06 -0.03 -0.39 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10803 447.39609 730.14618 X 0.99990 -0.00075 0.01383 Y 0.00075 1.00000 0.00002 Z -0.01383 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19360 0.11863 Rotational constants (GHZ): 4.59095 4.03388 2.47175 1 imaginary frequencies ignored. Zero-point vibrational energy 400713.3 (Joules/Mol) 95.77279 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.45 569.85 603.21 607.22 715.17 (Kelvin) 759.87 827.04 1260.69 1261.33 1302.62 1308.87 1466.40 1564.24 1578.55 1593.47 1633.56 1636.51 1676.20 1758.25 1794.85 1823.34 1968.06 2002.14 2031.39 2035.06 2266.43 2310.66 2413.89 2416.38 2418.18 2491.97 4746.71 4747.38 4753.63 4756.53 4772.17 4775.87 4852.08 4860.19 4860.70 4867.21 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812548D-57 -57.090151 -131.454931 Total V=0 0.129332D+14 13.111705 30.190817 Vib (Bot) 0.216720D-69 -69.664102 -160.407523 Vib (Bot) 1 0.948144D+00 -0.023126 -0.053249 Vib (Bot) 2 0.451310D+00 -0.345525 -0.795600 Vib (Bot) 3 0.419056D+00 -0.377728 -0.869752 Vib (Bot) 4 0.415399D+00 -0.381535 -0.878517 Vib (Bot) 5 0.331503D+00 -0.479513 -1.104119 Vib (Bot) 6 0.303341D+00 -0.518069 -1.192897 Vib (Bot) 7 0.266468D+00 -0.574355 -1.322502 Vib (V=0) 0.344949D+01 0.537754 1.238225 Vib (V=0) 1 0.157190D+01 0.196426 0.452287 Vib (V=0) 2 0.117356D+01 0.069505 0.160040 Vib (V=0) 3 0.115239D+01 0.061598 0.141835 Vib (V=0) 4 0.115004D+01 0.060714 0.139799 Vib (V=0) 5 0.109991D+01 0.041358 0.095230 Vib (V=0) 6 0.108482D+01 0.035358 0.081415 Vib (V=0) 7 0.106657D+01 0.027991 0.064451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128278D+06 5.108153 11.761958 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014324 0.000059419 0.000041082 2 1 -0.000007321 -0.000001337 -0.000008908 3 6 -0.000008923 -0.000017713 -0.000025903 4 1 -0.000023740 -0.000006227 0.000001671 5 1 0.000014259 -0.000008866 0.000025037 6 6 0.000002607 -0.000021226 -0.000047758 7 1 0.000003378 0.000003707 -0.000002488 8 1 0.000011778 0.000003065 0.000010371 9 6 0.000095783 0.000007126 0.000012102 10 1 0.000003360 -0.000017501 -0.000013000 11 6 0.000026343 0.000031843 -0.000013040 12 1 -0.000007704 0.000000653 0.000016615 13 1 -0.000009057 -0.000000562 -0.000009718 14 6 -0.000078921 -0.000011209 0.000026707 15 1 -0.000012882 -0.000010975 0.000003224 16 1 0.000005362 -0.000010199 -0.000015995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095783 RMS 0.000025480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061571 RMS 0.000007626 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 --- -0.03033 0.00226 0.00594 0.00734 0.00806 Eigenvalues --- 0.00918 0.00983 0.01142 0.01247 0.01436 Eigenvalues --- 0.01589 0.01676 0.01780 0.01842 0.01975 Eigenvalues --- 0.02224 0.02356 0.02533 0.02842 0.03399 Eigenvalues --- 0.04159 0.05018 0.05325 0.06487 0.06864 Eigenvalues --- 0.07913 0.08736 0.10233 0.23248 0.23985 Eigenvalues --- 0.25531 0.27074 0.28619 0.28650 0.29726 Eigenvalues --- 0.30534 0.30617 0.34698 0.36473 0.38819 Eigenvalues --- 0.39124 0.40844 Eigenvectors required to have negative eigenvalues: R19 R11 R20 R12 R14 1 -0.31810 0.31333 -0.20776 0.20557 0.20415 R22 R13 R21 R16 R23 1 -0.20252 0.13134 -0.12832 0.12708 -0.12200 Angle between quadratic step and forces= 67.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008755 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 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62543 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R3 2.62531 0.00002 0.00000 0.00003 0.00003 2.62534 R4 5.44080 -0.00002 0.00000 -0.00026 -0.00026 5.44054 R5 5.05839 0.00001 0.00000 -0.00004 -0.00004 5.05834 R6 5.24783 0.00000 0.00000 -0.00030 -0.00030 5.24753 R7 5.24813 0.00000 0.00000 -0.00060 -0.00060 5.24753 R8 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R9 2.03009 -0.00002 0.00000 -0.00007 -0.00007 2.03002 R10 5.05798 0.00002 0.00000 0.00037 0.00037 5.05834 R11 3.81762 0.00000 0.00000 0.00044 0.00044 3.81806 R12 4.64314 0.00000 0.00000 0.00017 0.00017 4.64331 R13 4.52064 0.00000 0.00000 0.00006 0.00006 4.52070 R14 4.64288 0.00000 0.00000 0.00043 0.00043 4.64331 R15 5.24750 0.00001 0.00000 0.00003 0.00003 5.24753 R16 4.52049 -0.00001 0.00000 0.00021 0.00021 4.52070 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R19 3.81782 0.00000 0.00000 0.00024 0.00024 3.81806 R20 4.64291 0.00000 0.00000 0.00039 0.00039 4.64331 R21 4.52054 0.00000 0.00000 0.00016 0.00016 4.52070 R22 4.64319 0.00000 0.00000 0.00012 0.00012 4.64331 R23 4.52053 0.00000 0.00000 0.00017 0.00017 4.52070 R24 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R25 2.62536 -0.00002 0.00000 -0.00002 -0.00002 2.62534 R26 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R27 2.03337 -0.00001 0.00000 -0.00004 -0.00004 2.03333 R28 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R29 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R30 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A2 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A3 2.13760 0.00000 0.00000 0.00007 0.00007 2.13767 A4 1.90959 0.00000 0.00000 0.00003 0.00003 1.90962 A5 1.51518 0.00000 0.00000 0.00002 0.00002 1.51520 A6 1.51519 0.00000 0.00000 0.00001 0.00001 1.51520 A7 2.10305 0.00001 0.00000 0.00009 0.00009 2.10314 A8 1.67919 0.00001 0.00000 0.00025 0.00025 1.67943 A9 1.86616 0.00001 0.00000 0.00024 0.00024 1.86640 A10 1.17904 0.00000 0.00000 0.00008 0.00008 1.17911 A11 1.86623 0.00001 0.00000 0.00017 0.00017 1.86640 A12 0.77039 0.00000 0.00000 0.00001 0.00001 0.77041 A13 0.77034 0.00001 0.00000 0.00007 0.00007 0.77041 A14 1.03754 0.00001 0.00000 0.00006 0.00006 1.03761 A15 0.95649 0.00001 0.00000 0.00002 0.00002 0.95651 A16 2.07692 0.00001 0.00000 0.00016 0.00016 2.07707 A17 2.07481 -0.00002 0.00000 -0.00007 -0.00007 2.07474 A18 1.77787 0.00000 0.00000 -0.00025 -0.00025 1.77762 A19 2.22253 0.00000 0.00000 -0.00025 -0.00025 2.22228 A20 1.98642 0.00001 0.00000 0.00010 0.00010 1.98651 A21 2.28763 0.00001 0.00000 0.00000 0.00000 2.28763 A22 1.51988 -0.00001 0.00000 -0.00007 -0.00007 1.51981 A23 1.49290 0.00000 0.00000 0.00008 0.00008 1.49297 A24 1.43566 0.00001 0.00000 0.00003 0.00003 1.43568 A25 2.14099 0.00000 0.00000 -0.00007 -0.00007 2.14092 A26 0.85166 0.00001 0.00000 0.00002 0.00002 0.85169 A27 0.85934 0.00001 0.00000 -0.00004 -0.00004 0.85930 A28 0.76079 0.00000 0.00000 -0.00001 -0.00001 0.76077 A29 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A30 2.07462 0.00001 0.00000 0.00013 0.00013 2.07474 A31 2.22247 0.00000 0.00000 -0.00019 -0.00019 2.22228 A32 1.98654 -0.00001 0.00000 -0.00003 -0.00003 1.98651 A33 1.51988 0.00000 0.00000 -0.00007 -0.00007 1.51981 A34 1.49296 0.00000 0.00000 0.00002 0.00002 1.49297 A35 1.43564 0.00000 0.00000 0.00005 0.00005 1.43568 A36 2.14095 0.00000 0.00000 -0.00003 -0.00003 2.14092 A37 0.76083 0.00000 0.00000 -0.00006 -0.00006 0.76077 A38 0.77043 -0.00001 0.00000 -0.00003 -0.00003 0.77041 A39 2.13797 -0.00001 0.00000 -0.00030 -0.00030 2.13767 A40 1.17910 0.00000 0.00000 0.00002 0.00002 1.17911 A41 1.90992 0.00000 0.00000 -0.00030 -0.00030 1.90962 A42 1.67937 0.00001 0.00000 0.00006 0.00006 1.67943 A43 1.51548 0.00000 0.00000 -0.00028 -0.00028 1.51520 A44 1.86638 0.00000 0.00000 0.00002 0.00002 1.86640 A45 2.06290 -0.00001 0.00000 -0.00007 -0.00007 2.06283 A46 2.06289 0.00000 0.00000 -0.00006 -0.00006 2.06283 A47 2.10309 0.00001 0.00000 0.00005 0.00005 2.10314 A48 0.85168 0.00000 0.00000 0.00001 0.00001 0.85169 A49 0.85927 0.00000 0.00000 0.00003 0.00003 0.85930 A50 2.28748 0.00001 0.00000 0.00016 0.00016 2.28763 A51 1.77773 -0.00001 0.00000 -0.00011 -0.00011 1.77762 A52 0.76081 0.00000 0.00000 -0.00004 -0.00004 0.76077 A53 2.22240 0.00000 0.00000 -0.00012 -0.00012 2.22228 A54 1.51974 0.00000 0.00000 0.00007 0.00007 1.51981 A55 1.43565 0.00000 0.00000 0.00004 0.00004 1.43568 A56 1.57962 0.00000 0.00000 -0.00008 -0.00008 1.57954 A57 1.49281 0.00000 0.00000 0.00016 0.00016 1.49297 A58 2.14096 0.00000 0.00000 -0.00004 -0.00004 2.14092 A59 2.07698 0.00001 0.00000 0.00009 0.00009 2.07707 A60 2.07484 -0.00001 0.00000 -0.00009 -0.00009 2.07474 A61 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A62 0.76081 0.00000 0.00000 -0.00004 -0.00004 0.76077 A63 2.22236 0.00000 0.00000 -0.00008 -0.00008 2.22228 A64 1.52000 -0.00001 0.00000 -0.00019 -0.00019 1.51981 A65 1.43577 0.00000 0.00000 -0.00009 -0.00009 1.43568 A66 1.49298 0.00001 0.00000 0.00000 0.00000 1.49297 A67 2.14112 0.00000 0.00000 -0.00020 -0.00020 2.14092 A68 2.07688 0.00001 0.00000 0.00019 0.00019 2.07707 A69 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A70 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A71 1.28166 0.00000 0.00000 0.00019 0.00019 1.28185 D1 -0.31582 0.00000 0.00000 0.00026 0.00026 -0.31556 D2 -2.87092 0.00000 0.00000 -0.00012 -0.00012 -2.87103 D3 1.59208 0.00000 0.00000 0.00016 0.00016 1.59224 D4 1.61221 0.00000 0.00000 0.00009 0.00009 1.61230 D5 -3.10246 -0.00001 0.00000 -0.00022 -0.00022 -3.10268 D6 0.62563 -0.00001 0.00000 -0.00060 -0.00060 0.62503 D7 -1.19456 -0.00001 0.00000 -0.00032 -0.00032 -1.19487 D8 -1.17443 -0.00001 0.00000 -0.00039 -0.00039 -1.17482 D9 -2.33958 0.00000 0.00000 0.00005 0.00005 -2.33952 D10 1.38851 -0.00001 0.00000 -0.00032 -0.00032 1.38819 D11 -0.43168 -0.00001 0.00000 -0.00004 -0.00004 -0.43172 D12 -0.41155 0.00000 0.00000 -0.00011 -0.00011 -0.41166 D13 -1.98393 0.00000 0.00000 0.00009 0.00009 -1.98384 D14 1.74416 -0.00001 0.00000 -0.00029 -0.00029 1.74388 D15 -0.07603 0.00000 0.00000 0.00000 0.00000 -0.07603 D16 -0.05590 0.00000 0.00000 -0.00007 -0.00007 -0.05597 D17 0.31578 0.00000 0.00000 -0.00021 -0.00021 0.31556 D18 2.87103 0.00000 0.00000 0.00000 0.00000 2.87103 D19 -1.61235 0.00000 0.00000 0.00004 0.00004 -1.61230 D20 3.10242 0.00000 0.00000 0.00026 0.00026 3.10268 D21 -0.62551 0.00001 0.00000 0.00047 0.00047 -0.62503 D22 1.17430 0.00001 0.00000 0.00052 0.00052 1.17482 D23 2.33964 0.00000 0.00000 -0.00011 -0.00011 2.33952 D24 -1.38829 0.00000 0.00000 0.00010 0.00010 -1.38819 D25 0.41152 0.00000 0.00000 0.00014 0.00014 0.41166 D26 1.98392 0.00000 0.00000 -0.00008 -0.00008 1.98384 D27 -1.74400 0.00000 0.00000 0.00013 0.00013 -1.74388 D28 0.05580 0.00000 0.00000 0.00017 0.00017 0.05597 D29 -2.41954 0.00000 0.00000 -0.00011 -0.00011 -2.41965 D30 -3.14157 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D31 -1.22068 0.00000 0.00000 -0.00002 -0.00002 -1.22071 D32 1.94284 0.00000 0.00000 -0.00019 -0.00019 1.94265 D33 1.22082 0.00000 0.00000 -0.00011 -0.00011 1.22071 D34 -3.14149 0.00000 0.00000 -0.00011 -0.00011 3.14159 D35 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D36 2.41960 0.00000 0.00000 0.00005 0.00005 2.41965 D37 -1.94270 0.00000 0.00000 0.00005 0.00005 -1.94265 D38 -1.69763 0.00001 0.00000 -0.00008 -0.00008 -1.69770 D39 -2.41965 0.00001 0.00000 0.00000 0.00000 -2.41965 D40 -0.49877 0.00001 0.00000 0.00000 0.00000 -0.49876 D41 1.43421 0.00000 0.00000 0.00003 0.00003 1.43425 D42 2.46262 0.00000 0.00000 -0.00003 -0.00003 2.46258 D43 1.98385 0.00000 0.00000 -0.00019 -0.00019 1.98366 D44 -2.70514 0.00000 0.00000 0.00018 0.00018 -2.70496 D45 -1.67674 -0.00001 0.00000 0.00011 0.00011 -1.67663 D46 -2.15551 0.00000 0.00000 -0.00004 -0.00004 -2.15555 D47 2.72493 0.00000 0.00000 0.00006 0.00006 2.72499 D48 -2.52986 -0.00001 0.00000 -0.00001 -0.00001 -2.52987 D49 -3.00863 0.00000 0.00000 -0.00016 -0.00016 -3.00879 D50 -3.09487 0.00001 0.00000 0.00001 0.00001 -3.09486 D51 1.11961 0.00000 0.00000 -0.00006 -0.00006 1.11955 D52 0.63912 0.00001 0.00000 0.00001 0.00001 0.63912 D53 1.18475 0.00000 0.00000 0.00000 0.00000 1.18475 D54 1.64639 0.00000 0.00000 0.00000 0.00000 1.64639 D55 -1.98358 0.00000 0.00000 -0.00008 -0.00008 -1.98366 D56 2.15548 0.00000 0.00000 0.00008 0.00008 2.15555 D57 -1.43401 -0.00001 0.00000 -0.00024 -0.00024 -1.43425 D58 2.70505 0.00000 0.00000 -0.00009 -0.00009 2.70496 D59 -2.46235 0.00000 0.00000 -0.00023 -0.00023 -2.46258 D60 1.67671 0.00001 0.00000 -0.00008 -0.00008 1.67663 D61 -0.90285 0.00000 0.00000 0.00004 0.00004 -0.90281 D62 2.02928 0.00001 0.00000 0.00013 0.00013 2.02941 D63 0.43170 0.00000 0.00000 0.00001 0.00001 0.43172 D64 0.41163 0.00000 0.00000 0.00003 0.00003 0.41166 D65 0.85288 0.00000 0.00000 0.00000 0.00000 0.85288 D66 2.33940 0.00000 0.00000 0.00013 0.00013 2.33952 D67 -1.38834 0.00001 0.00000 0.00015 0.00015 -1.38819 D68 0.07601 0.00000 0.00000 0.00002 0.00002 0.07603 D69 0.05594 0.00000 0.00000 0.00003 0.00003 0.05597 D70 0.49720 0.00000 0.00000 0.00000 0.00000 0.49719 D71 1.98371 0.00000 0.00000 0.00013 0.00013 1.98384 D72 -1.74403 0.00001 0.00000 0.00015 0.00015 -1.74388 D73 -1.59260 0.00000 0.00000 0.00036 0.00036 -1.59224 D74 -1.61267 0.00000 0.00000 0.00037 0.00037 -1.61230 D75 -1.17142 0.00000 0.00000 0.00034 0.00034 -1.17108 D76 0.31509 0.00000 0.00000 0.00047 0.00047 0.31556 D77 2.87054 0.00001 0.00000 0.00049 0.00049 2.87103 D78 1.19476 0.00000 0.00000 0.00011 0.00011 1.19487 D79 1.17469 0.00000 0.00000 0.00013 0.00013 1.17482 D80 1.61595 0.00000 0.00000 0.00009 0.00009 1.61604 D81 3.10246 0.00000 0.00000 0.00023 0.00023 3.10268 D82 -0.62528 0.00000 0.00000 0.00025 0.00025 -0.62503 D83 -0.41159 0.00000 0.00000 -0.00007 -0.00007 -0.41166 D84 -2.33963 0.00001 0.00000 0.00010 0.00010 -2.33952 D85 1.38848 0.00000 0.00000 -0.00029 -0.00029 1.38819 D86 1.61270 0.00000 0.00000 -0.00039 -0.00039 1.61230 D87 -0.31534 0.00000 0.00000 -0.00023 -0.00023 -0.31556 D88 -2.87042 -0.00001 0.00000 -0.00062 -0.00062 -2.87103 D89 -1.17467 0.00000 0.00000 -0.00015 -0.00015 -1.17482 D90 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 D91 0.62540 -0.00001 0.00000 -0.00037 -0.00037 0.62503 D92 0.85781 0.00001 0.00000 0.00004 0.00004 0.85785 D93 0.55839 -0.00001 0.00000 -0.00014 -0.00014 0.55825 D94 -1.38681 0.00001 0.00000 0.00020 0.00020 -1.38661 D95 2.31237 0.00000 0.00000 -0.00022 -0.00022 2.31215 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-5.160156D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8791 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,13) 2.777 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7772 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R11 R(3,14) 2.0202 -DE/DX = 0.0 ! ! R12 R(3,15) 2.457 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3922 -DE/DX = 0.0 ! ! R14 R(4,14) 2.4569 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7769 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3921 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,11) 2.0203 -DE/DX = 0.0 ! ! R20 R(6,12) 2.4569 -DE/DX = 0.0 ! ! R21 R(6,13) 2.3922 -DE/DX = 0.0 ! ! R22 R(7,11) 2.4571 -DE/DX = 0.0 ! ! R23 R(8,11) 2.3922 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R26 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R27 R(11,12) 1.076 -DE/DX = 0.0 ! ! R28 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R29 R(14,15) 1.076 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1907 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1886 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4755 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.4115 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.8135 -DE/DX = 0.0 ! ! A6 A(2,1,16) 86.8139 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.4959 -DE/DX = 0.0 ! ! A8 A(3,1,11) 96.2103 -DE/DX = 0.0 ! ! A9 A(3,1,13) 106.923 -DE/DX = 0.0 ! ! A10 A(6,1,9) 67.554 -DE/DX = 0.0 ! ! A11 A(6,1,16) 106.9273 -DE/DX = 0.0 ! ! A12 A(9,1,13) 44.1404 -DE/DX = 0.0 ! ! A13 A(9,1,16) 44.1371 -DE/DX = 0.0 ! ! A14 A(11,1,16) 59.4469 -DE/DX = 0.0 ! ! A15 A(13,1,16) 54.803 -DE/DX = 0.0 ! ! A16 A(1,3,4) 118.9985 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.8781 -DE/DX = 0.0 ! ! A18 A(1,3,14) 101.8645 -DE/DX = 0.0 ! ! A19 A(1,3,15) 127.3415 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8132 -DE/DX = 0.0 ! ! A21 A(4,3,9) 131.0717 -DE/DX = 0.0 ! ! A22 A(4,3,15) 87.0826 -DE/DX = 0.0 ! ! A23 A(4,3,16) 85.5367 -DE/DX = 0.0 ! ! A24 A(5,3,15) 82.2572 -DE/DX = 0.0 ! ! A25 A(5,3,16) 122.6697 -DE/DX = 0.0 ! ! A26 A(9,3,15) 48.7968 -DE/DX = 0.0 ! ! A27 A(9,3,16) 49.2366 -DE/DX = 0.0 ! ! A28 A(15,3,16) 43.5898 -DE/DX = 0.0 ! ! A29 A(1,6,7) 119.0065 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.8668 -DE/DX = 0.0 ! ! A31 A(1,6,12) 127.3382 -DE/DX = 0.0 ! ! A32 A(7,6,8) 113.8203 -DE/DX = 0.0 ! ! A33 A(7,6,12) 87.0825 -DE/DX = 0.0 ! ! A34 A(7,6,13) 85.5402 -DE/DX = 0.0 ! ! A35 A(8,6,12) 82.2559 -DE/DX = 0.0 ! ! A36 A(8,6,13) 122.6672 -DE/DX = 0.0 ! ! A37 A(12,6,13) 43.5924 -DE/DX = 0.0 ! ! A38 A(1,9,5) 44.1426 -DE/DX = 0.0 ! ! A39 A(1,9,10) 122.4966 -DE/DX = 0.0 ! ! A40 A(1,9,14) 67.5572 -DE/DX = 0.0 ! ! A41 A(3,9,10) 109.4304 -DE/DX = 0.0 ! ! A42 A(3,9,11) 96.2208 -DE/DX = 0.0 ! ! A43 A(5,9,10) 86.8305 -DE/DX = 0.0 ! ! A44 A(5,9,11) 106.9356 -DE/DX = 0.0 ! ! A45 A(10,9,11) 118.1952 -DE/DX = 0.0 ! ! A46 A(10,9,14) 118.1946 -DE/DX = 0.0 ! ! A47 A(11,9,14) 120.4982 -DE/DX = 0.0 ! ! A48 A(1,11,7) 48.7977 -DE/DX = 0.0 ! ! A49 A(1,11,8) 49.2327 -DE/DX = 0.0 ! ! A50 A(1,11,12) 131.0628 -DE/DX = 0.0 ! ! A51 A(6,11,9) 101.8567 -DE/DX = 0.0 ! ! A52 A(7,11,8) 43.5912 -DE/DX = 0.0 ! ! A53 A(7,11,9) 127.3339 -DE/DX = 0.0 ! ! A54 A(7,11,12) 87.0745 -DE/DX = 0.0 ! ! A55 A(7,11,13) 82.2566 -DE/DX = 0.0 ! ! A56 A(8,11,9) 90.5056 -DE/DX = 0.0 ! ! A57 A(8,11,12) 85.532 -DE/DX = 0.0 ! ! A58 A(8,11,13) 122.6679 -DE/DX = 0.0 ! ! A59 A(9,11,12) 119.0023 -DE/DX = 0.0 ! ! A60 A(9,11,13) 118.8794 -DE/DX = 0.0 ! ! A61 A(12,11,13) 113.8182 -DE/DX = 0.0 ! ! A62 A(4,14,5) 43.5912 -DE/DX = 0.0 ! ! A63 A(4,14,9) 127.3319 -DE/DX = 0.0 ! ! A64 A(4,14,15) 87.0894 -DE/DX = 0.0 ! ! A65 A(4,14,16) 82.2637 -DE/DX = 0.0 ! ! A66 A(5,14,15) 85.5413 -DE/DX = 0.0 ! ! A67 A(5,14,16) 122.6771 -DE/DX = 0.0 ! ! A68 A(9,14,15) 118.9967 -DE/DX = 0.0 ! ! A69 A(9,14,16) 118.8763 -DE/DX = 0.0 ! ! A70 A(15,14,16) 113.8157 -DE/DX = 0.0 ! ! A71 A(1,16,14) 73.4336 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0951 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4913 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2195 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) 92.3728 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.7578 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.846 -DE/DX = 0.0 ! ! D7 D(6,1,3,14) -68.4432 -DE/DX = 0.0 ! ! D8 D(6,1,3,15) -67.2898 -DE/DX = 0.0 ! ! D9 D(11,1,3,4) -134.0479 -DE/DX = 0.0 ! ! D10 D(11,1,3,5) 79.5559 -DE/DX = 0.0 ! ! D11 D(11,1,3,14) -24.7333 -DE/DX = 0.0 ! ! D12 D(11,1,3,15) -23.5799 -DE/DX = 0.0 ! ! D13 D(13,1,3,4) -113.6707 -DE/DX = 0.0 ! ! D14 D(13,1,3,5) 99.9331 -DE/DX = 0.0 ! ! D15 D(13,1,3,14) -4.3561 -DE/DX = 0.0 ! ! D16 D(13,1,3,15) -3.2027 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) 18.0927 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) 164.4981 -DE/DX = 0.0 ! ! D19 D(2,1,6,12) -92.3806 -DE/DX = 0.0 ! ! D20 D(3,1,6,7) 177.7557 -DE/DX = 0.0 ! ! D21 D(3,1,6,8) -35.8388 -DE/DX = 0.0 ! ! D22 D(3,1,6,12) 67.2824 -DE/DX = 0.0 ! ! D23 D(9,1,6,7) 134.0514 -DE/DX = 0.0 ! ! D24 D(9,1,6,8) -79.5431 -DE/DX = 0.0 ! ! D25 D(9,1,6,12) 23.5781 -DE/DX = 0.0 ! ! D26 D(16,1,6,7) 113.6705 -DE/DX = 0.0 ! ! D27 D(16,1,6,8) -99.9241 -DE/DX = 0.0 ! ! D28 D(16,1,6,12) 3.1972 -DE/DX = 0.0 ! ! D29 D(2,1,9,5) -138.6295 -DE/DX = 0.0 ! ! D30 D(2,1,9,10) -179.9984 -DE/DX = 0.0 ! ! D31 D(2,1,9,14) -69.9399 -DE/DX = 0.0 ! ! D32 D(6,1,9,5) 111.3165 -DE/DX = 0.0 ! ! D33 D(6,1,9,10) 69.9476 -DE/DX = 0.0 ! ! D34 D(6,1,9,14) 180.0062 -DE/DX = 0.0 ! ! D35 D(13,1,9,5) 180.0018 -DE/DX = 0.0 ! ! D36 D(13,1,9,10) 138.6329 -DE/DX = 0.0 ! ! D37 D(13,1,9,14) -111.3085 -DE/DX = 0.0 ! ! D38 D(16,1,9,5) -97.2668 -DE/DX = 0.0 ! ! D39 D(16,1,9,10) -138.6357 -DE/DX = 0.0 ! ! D40 D(16,1,9,14) -28.5771 -DE/DX = 0.0 ! ! D41 D(2,1,11,7) 82.1744 -DE/DX = 0.0 ! ! D42 D(2,1,11,8) 141.0975 -DE/DX = 0.0 ! ! D43 D(2,1,11,12) 113.666 -DE/DX = 0.0 ! ! D44 D(3,1,11,7) -154.9933 -DE/DX = 0.0 ! ! D45 D(3,1,11,8) -96.0703 -DE/DX = 0.0 ! ! D46 D(3,1,11,12) -123.5017 -DE/DX = 0.0 ! ! D47 D(16,1,11,7) 156.1267 -DE/DX = 0.0 ! ! D48 D(16,1,11,8) -144.9502 -DE/DX = 0.0 ! ! D49 D(16,1,11,12) -172.3816 -DE/DX = 0.0 ! ! D50 D(2,1,16,14) -177.3228 -DE/DX = 0.0 ! ! D51 D(6,1,16,14) 64.1489 -DE/DX = 0.0 ! ! D52 D(9,1,16,14) 36.6188 -DE/DX = 0.0 ! ! D53 D(11,1,16,14) 67.8811 -DE/DX = 0.0 ! ! D54 D(13,1,16,14) 94.3312 -DE/DX = 0.0 ! ! D55 D(4,3,9,10) -113.6509 -DE/DX = 0.0 ! ! D56 D(4,3,9,11) 123.4999 -DE/DX = 0.0 ! ! D57 D(15,3,9,10) -82.1626 -DE/DX = 0.0 ! ! D58 D(15,3,9,11) 154.9881 -DE/DX = 0.0 ! ! D59 D(16,3,9,10) -141.0823 -DE/DX = 0.0 ! ! D60 D(16,3,9,11) 96.0684 -DE/DX = 0.0 ! ! D61 D(3,5,9,14) -51.7295 -DE/DX = 0.0 ! ! D62 D(11,6,13,1) 116.2689 -DE/DX = 0.0 ! ! D63 D(3,9,11,6) 24.7347 -DE/DX = 0.0 ! ! D64 D(3,9,11,7) 23.5845 -DE/DX = 0.0 ! ! D65 D(3,9,11,8) 48.8666 -DE/DX = 0.0 ! ! D66 D(3,9,11,12) 134.0375 -DE/DX = 0.0 ! ! D67 D(3,9,11,13) -79.546 -DE/DX = 0.0 ! ! D68 D(5,9,11,6) 4.3553 -DE/DX = 0.0 ! ! D69 D(5,9,11,7) 3.2051 -DE/DX = 0.0 ! ! D70 D(5,9,11,8) 28.4872 -DE/DX = 0.0 ! ! D71 D(5,9,11,12) 113.6581 -DE/DX = 0.0 ! ! D72 D(5,9,11,13) -99.9254 -DE/DX = 0.0 ! ! D73 D(10,9,11,6) -91.2493 -DE/DX = 0.0 ! ! D74 D(10,9,11,7) -92.3994 -DE/DX = 0.0 ! ! D75 D(10,9,11,8) -67.1173 -DE/DX = 0.0 ! ! D76 D(10,9,11,12) 18.0536 -DE/DX = 0.0 ! ! D77 D(10,9,11,13) 164.4701 -DE/DX = 0.0 ! ! D78 D(14,9,11,6) 68.4549 -DE/DX = 0.0 ! ! D79 D(14,9,11,7) 67.3048 -DE/DX = 0.0 ! ! D80 D(14,9,11,8) 92.5869 -DE/DX = 0.0 ! ! D81 D(14,9,11,12) 177.7578 -DE/DX = 0.0 ! ! D82 D(14,9,11,13) -35.8257 -DE/DX = 0.0 ! ! D83 D(1,9,14,4) -23.5824 -DE/DX = 0.0 ! ! D84 D(1,9,14,15) -134.0507 -DE/DX = 0.0 ! ! D85 D(1,9,14,16) 79.5541 -DE/DX = 0.0 ! ! D86 D(10,9,14,4) 92.4008 -DE/DX = 0.0 ! ! D87 D(10,9,14,15) -18.0676 -DE/DX = 0.0 ! ! D88 D(10,9,14,16) -164.4627 -DE/DX = 0.0 ! ! D89 D(11,9,14,4) -67.3035 -DE/DX = 0.0 ! ! D90 D(11,9,14,15) -177.7719 -DE/DX = 0.0 ! ! D91 D(11,9,14,16) 35.833 -DE/DX = 0.0 ! ! D92 D(4,14,16,1) 49.1488 -DE/DX = 0.0 ! ! D93 D(5,14,16,1) 31.9934 -DE/DX = 0.0 ! ! D94 D(9,14,16,1) -79.4586 -DE/DX = 0.0 ! ! D95 D(15,14,16,1) 132.4889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-106|Freq|RHF|3-21G|C6H10|DL2310|04-Dec-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||trial1chairts|| 0,1|C,-0.003096798,-2.4795131735,-0.427427603|H,-0.0317939321,-3.11927 11502,0.4370728595|C,-1.1836343773,-1.8682744266,-0.8310680259|H,-2.12 12878065,-2.2603750047,-0.4778367919|H,-1.2358109535,-1.4392730685,-1. 8145872857|C,1.2264745718,-1.97112449,-0.8270838384|H,2.1262624136,-2. 4415027149,-0.4708719315|H,1.3179949749,-1.5482100888,-1.8103372463|C, 0.1187461079,0.3898443464,-0.2238544303|H,0.1474310217,1.0299131647,-1 .0881074995|C,1.2993057877,-0.2211830538,0.179909559|H,2.2369953513,0. 1708523506,-0.1734324289|H,1.3514525646,-0.6501974924,1.1633937953|C,- 1.1107562717,-0.1184623329,0.1759313699|H,-2.0104627219,0.3520671726,- 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 13:06:53 2012.