Entering Link 1 = C:\G09W\l1.exe PID= 4124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\DA\201.chk ----------------------------------------------------- # opt=(calcall,ts,noeigen) freq am1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.29373 -0.69716 -0.29057 H 1.82908 -1.20616 -1.07082 C 0.4277 -1.41232 0.49402 H 0.12355 -1.04378 1.4523 H 0.35668 -2.47827 0.38081 C 1.29372 0.69716 -0.29057 H 1.82908 1.20616 -1.07082 C 0.4277 1.41232 0.49402 H 0.35668 2.47827 0.38081 H 0.12355 1.04378 1.4523 C -1.5294 -0.68796 -0.23037 H -1.42381 -1.22293 -1.15192 H -2.03766 -1.22078 0.55113 C -1.5294 0.68796 -0.23037 H -2.03767 1.22077 0.55114 H -1.42381 1.22294 -1.15192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.37 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3943 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.8238 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0708 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.209 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.4846 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.4735 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.3854 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.6713 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0745 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.37 calculate D2E/DX2 analytically ! ! R14 R(6,14) 2.8238 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0708 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.209 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.4735 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.4846 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.6713 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.3854 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0708 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0738 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3759 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0738 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.916 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2764 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 121.008 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 121.4663 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 89.8133 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 120.8224 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 119.9593 calculate D2E/DX2 analytically ! ! A8 A(1,3,12) 92.9743 calculate D2E/DX2 analytically ! ! A9 A(1,3,13) 127.0739 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 114.6469 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 110.7903 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 70.7055 calculate D2E/DX2 analytically ! ! A13 A(5,3,12) 87.51 calculate D2E/DX2 analytically ! ! A14 A(5,3,13) 90.7663 calculate D2E/DX2 analytically ! ! A15 A(12,3,13) 42.83 calculate D2E/DX2 analytically ! ! A16 A(1,6,7) 118.2764 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 121.4663 calculate D2E/DX2 analytically ! ! A18 A(1,6,14) 89.8133 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 118.9161 calculate D2E/DX2 analytically ! ! A20 A(7,6,14) 121.008 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 119.9593 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 120.8224 calculate D2E/DX2 analytically ! ! A23 A(6,8,15) 127.0739 calculate D2E/DX2 analytically ! ! A24 A(6,8,16) 92.9744 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.6469 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 90.7665 calculate D2E/DX2 analytically ! ! A27 A(9,8,16) 87.5099 calculate D2E/DX2 analytically ! ! A28 A(10,8,15) 70.7053 calculate D2E/DX2 analytically ! ! A29 A(10,8,16) 110.7902 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 42.83 calculate D2E/DX2 analytically ! ! A31 A(1,11,4) 47.2947 calculate D2E/DX2 analytically ! ! A32 A(1,11,5) 45.317 calculate D2E/DX2 analytically ! ! A33 A(1,11,12) 83.1913 calculate D2E/DX2 analytically ! ! A34 A(1,11,13) 119.1525 calculate D2E/DX2 analytically ! ! A35 A(1,11,14) 90.1868 calculate D2E/DX2 analytically ! ! A36 A(3,11,14) 109.1422 calculate D2E/DX2 analytically ! ! A37 A(4,11,5) 41.3573 calculate D2E/DX2 analytically ! ! A38 A(4,11,12) 117.6605 calculate D2E/DX2 analytically ! ! A39 A(4,11,13) 74.9647 calculate D2E/DX2 analytically ! ! A40 A(4,11,14) 98.5785 calculate D2E/DX2 analytically ! ! A41 A(5,11,12) 78.0215 calculate D2E/DX2 analytically ! ! A42 A(5,11,13) 80.5101 calculate D2E/DX2 analytically ! ! A43 A(5,11,14) 132.0819 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.1594 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.974 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 119.7496 calculate D2E/DX2 analytically ! ! A47 A(6,14,9) 45.3169 calculate D2E/DX2 analytically ! ! A48 A(6,14,10) 47.2947 calculate D2E/DX2 analytically ! ! A49 A(6,14,11) 90.1866 calculate D2E/DX2 analytically ! ! A50 A(6,14,15) 119.1529 calculate D2E/DX2 analytically ! ! A51 A(6,14,16) 83.191 calculate D2E/DX2 analytically ! ! A52 A(8,14,11) 109.1421 calculate D2E/DX2 analytically ! ! A53 A(9,14,10) 41.3573 calculate D2E/DX2 analytically ! ! A54 A(9,14,11) 132.0819 calculate D2E/DX2 analytically ! ! A55 A(9,14,15) 80.5106 calculate D2E/DX2 analytically ! ! A56 A(9,14,16) 78.0209 calculate D2E/DX2 analytically ! ! A57 A(10,14,11) 98.5786 calculate D2E/DX2 analytically ! ! A58 A(10,14,15) 74.9651 calculate D2E/DX2 analytically ! ! A59 A(10,14,16) 117.6599 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 119.7496 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 119.9741 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.1593 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 160.0701 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 5.3251 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -83.5138 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -111.7312 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -33.3823 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 171.8726 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,12) 83.0337 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) 54.8163 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 166.6307 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 125.6767 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) -166.6306 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 0.0001 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,14) -40.954 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,7) -125.6765 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,8) 40.9541 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,14) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,4) 135.0453 calculate D2E/DX2 analytically ! ! D19 D(2,1,11,5) 76.6337 calculate D2E/DX2 analytically ! ! D20 D(2,1,11,12) -3.2356 calculate D2E/DX2 analytically ! ! D21 D(2,1,11,13) 111.8303 calculate D2E/DX2 analytically ! ! D22 D(2,1,11,14) -123.419 calculate D2E/DX2 analytically ! ! D23 D(6,1,11,4) -101.5358 calculate D2E/DX2 analytically ! ! D24 D(6,1,11,5) -159.9474 calculate D2E/DX2 analytically ! ! D25 D(6,1,11,12) 120.1832 calculate D2E/DX2 analytically ! ! D26 D(6,1,11,13) -124.7508 calculate D2E/DX2 analytically ! ! D27 D(6,1,11,14) -0.0002 calculate D2E/DX2 analytically ! ! D28 D(1,6,8,9) -171.8727 calculate D2E/DX2 analytically ! ! D29 D(1,6,8,10) 33.3822 calculate D2E/DX2 analytically ! ! D30 D(1,6,8,15) -54.8162 calculate D2E/DX2 analytically ! ! D31 D(1,6,8,16) -83.0338 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) -5.3252 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) -160.0703 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,15) 111.7313 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,16) 83.5137 calculate D2E/DX2 analytically ! ! D36 D(1,6,14,9) 159.9474 calculate D2E/DX2 analytically ! ! D37 D(1,6,14,10) 101.5358 calculate D2E/DX2 analytically ! ! D38 D(1,6,14,11) -0.0002 calculate D2E/DX2 analytically ! ! D39 D(1,6,14,15) 124.7505 calculate D2E/DX2 analytically ! ! D40 D(1,6,14,16) -120.1837 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,9) -76.6338 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,10) -135.0454 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,11) 123.4186 calculate D2E/DX2 analytically ! ! D44 D(7,6,14,15) -111.8307 calculate D2E/DX2 analytically ! ! D45 D(7,6,14,16) 3.2351 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,6) 0.0001 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,8) -21.5326 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,9) -19.1761 calculate D2E/DX2 analytically ! ! D49 D(1,11,14,10) -46.7318 calculate D2E/DX2 analytically ! ! D50 D(1,11,14,15) -124.2605 calculate D2E/DX2 analytically ! ! D51 D(1,11,14,16) 82.2421 calculate D2E/DX2 analytically ! ! D52 D(3,11,14,6) 21.533 calculate D2E/DX2 analytically ! ! D53 D(3,11,14,8) 0.0003 calculate D2E/DX2 analytically ! ! D54 D(3,11,14,9) 2.3567 calculate D2E/DX2 analytically ! ! D55 D(3,11,14,10) -25.1989 calculate D2E/DX2 analytically ! ! D56 D(3,11,14,15) -102.7276 calculate D2E/DX2 analytically ! ! D57 D(3,11,14,16) 103.775 calculate D2E/DX2 analytically ! ! D58 D(4,11,14,6) 46.732 calculate D2E/DX2 analytically ! ! D59 D(4,11,14,8) 25.1993 calculate D2E/DX2 analytically ! ! D60 D(4,11,14,9) 27.5558 calculate D2E/DX2 analytically ! ! D61 D(4,11,14,10) 0.0002 calculate D2E/DX2 analytically ! ! D62 D(4,11,14,15) -77.5286 calculate D2E/DX2 analytically ! ! D63 D(4,11,14,16) 128.9741 calculate D2E/DX2 analytically ! ! D64 D(5,11,14,6) 19.1767 calculate D2E/DX2 analytically ! ! D65 D(5,11,14,8) -2.356 calculate D2E/DX2 analytically ! ! D66 D(5,11,14,9) 0.0005 calculate D2E/DX2 analytically ! ! D67 D(5,11,14,10) -27.5552 calculate D2E/DX2 analytically ! ! D68 D(5,11,14,15) -105.0839 calculate D2E/DX2 analytically ! ! D69 D(5,11,14,16) 101.4187 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,6) -82.2424 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,8) -103.7751 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,9) -101.4186 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,10) -128.9743 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 153.497 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -0.0004 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,6) 124.2603 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,8) 102.7276 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,9) 105.0841 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,10) 77.5284 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) -0.0003 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -153.4977 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 1.293725 -0.697158 -0.290566 2 1 0 1.829080 -1.206162 -1.070819 3 6 0 0.427703 -1.412318 0.494021 4 1 0 0.123555 -1.043779 1.452297 5 1 0 0.356680 -2.478269 0.380813 6 6 0 1.293725 0.697159 -0.290567 7 1 0 1.829078 1.206162 -1.070822 8 6 0 0.427702 1.412319 0.494020 9 1 0 0.356678 2.478269 0.380811 10 1 0 0.123553 1.043779 1.452296 11 6 0 -1.529398 -0.687960 -0.230373 12 1 0 -1.423812 -1.222933 -1.151923 13 1 0 -2.037664 -1.220778 0.551132 14 6 0 -1.529400 0.687958 -0.230370 15 1 0 -2.037673 1.220771 0.551135 16 1 0 -1.423811 1.222938 -1.151915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074470 0.000000 3 C 1.370046 2.110707 0.000000 4 H 2.127679 3.049803 1.070803 0.000000 5 H 2.121594 2.427644 1.074296 1.805599 0.000000 6 C 1.394317 2.125566 2.411528 2.727221 3.378187 7 H 2.125565 2.412324 3.356937 3.786446 4.224953 8 C 2.411527 3.356937 2.824637 2.653906 3.892882 9 H 3.378186 4.224954 3.892882 3.688801 4.956538 10 H 2.727220 3.786445 2.653905 2.087558 3.688800 11 C 2.823779 3.500608 2.209001 2.385422 2.671337 12 H 2.898859 3.253947 2.484574 3.034535 2.663700 13 H 3.475743 4.193167 2.473456 2.348254 2.709829 14 C 3.145188 3.946319 2.960769 2.926181 3.735750 15 H 3.935115 4.844845 3.607561 3.257481 4.409629 16 H 3.437105 4.060591 3.616875 3.783420 4.383872 6 7 8 9 10 6 C 0.000000 7 H 1.074470 0.000000 8 C 1.370046 2.110708 0.000000 9 H 2.121594 2.427645 1.074296 0.000000 10 H 2.127679 3.049804 1.070803 1.805599 0.000000 11 C 3.145186 3.946316 2.960769 3.735750 2.926182 12 H 3.437106 4.060588 3.616875 4.383871 3.783422 13 H 3.935110 4.844840 3.607560 4.409630 3.257480 14 C 2.823782 3.500611 2.209002 2.671338 2.385420 15 H 3.475751 4.193176 2.473464 2.709839 2.348258 16 H 2.898855 3.253943 2.484566 2.663691 3.034526 11 12 13 14 15 11 C 0.000000 12 H 1.070794 0.000000 13 H 1.073769 1.810308 0.000000 14 C 1.375917 2.124127 2.124229 0.000000 15 H 2.124229 3.041204 2.441549 1.073769 0.000000 16 H 2.124127 2.445871 3.041206 1.070794 1.810308 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 1.293725 -0.697158 -0.290566 2 1 0 1.829080 -1.206162 -1.070819 3 6 0 0.427703 -1.412318 0.494021 4 1 0 0.123555 -1.043779 1.452297 5 1 0 0.356680 -2.478269 0.380813 6 6 0 1.293725 0.697159 -0.290567 7 1 0 1.829078 1.206162 -1.070822 8 6 0 0.427702 1.412319 0.494020 9 1 0 0.356678 2.478269 0.380811 10 1 0 0.123553 1.043779 1.452296 11 6 0 -1.529398 -0.687959 -0.230373 12 1 0 -1.423812 -1.222933 -1.151923 13 1 0 -2.037664 -1.220778 0.551132 14 6 0 -1.529400 0.687958 -0.230370 15 1 0 -2.037673 1.220771 0.551135 16 1 0 -1.423811 1.222938 -1.151915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460343 3.6249373 2.3550797 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7666107920 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.116969303431 A.U. after 13 cycles Convg = 0.8743D-08 -V/T = 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.55D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.45D-02 Max=2.60D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.74D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.77D-04 Max=7.97D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.30D-04 Max=9.37D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.35D-05 Max=7.64D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.74D-06 Max=8.59D-06 LinEq1: Iter= 7 NonCon= 49 RMS=1.91D-07 Max=1.19D-06 LinEq1: Iter= 8 NonCon= 13 RMS=2.68D-08 Max=1.74D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=1.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.47 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) Virtual (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 -- -1.37035 -1.19155 -1.11530 -0.90031 -0.81825 Alpha occ. eigenvalues -- -0.69360 -0.62500 -0.58647 -0.53850 -0.51495 Alpha occ. eigenvalues -- -0.50232 -0.46632 -0.45631 -0.44329 -0.43038 Alpha occ. eigenvalues -- -0.33320 -0.32592 Alpha virt. eigenvalues -- 0.01843 0.03344 0.10185 0.15706 0.15949 Alpha virt. eigenvalues -- 0.16257 0.16989 0.17553 0.17760 0.19184 Alpha virt. eigenvalues -- 0.19431 0.19668 0.20755 0.20892 0.20933 Alpha virt. eigenvalues -- 0.21820 0.22318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155914 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.881842 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172094 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891410 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.898380 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155914 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.881842 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.172094 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.898380 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891410 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.210860 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892993 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.896506 0.000000 0.000000 0.000000 14 C 0.000000 4.210861 0.000000 0.000000 15 H 0.000000 0.000000 0.896506 0.000000 16 H 0.000000 0.000000 0.000000 0.892993 Mulliken atomic charges: 1 1 C -0.155914 2 H 0.118158 3 C -0.172094 4 H 0.108590 5 H 0.101620 6 C -0.155914 7 H 0.118158 8 C -0.172094 9 H 0.101620 10 H 0.108590 11 C -0.210860 12 H 0.107007 13 H 0.103494 14 C -0.210861 15 H 0.103494 16 H 0.107007 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037756 3 C 0.038116 6 C -0.037756 8 C 0.038116 11 C -0.000359 14 C -0.000360 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.163342 2 H 0.101945 3 C -0.063468 4 H 0.052048 5 H 0.077012 6 C -0.163342 7 H 0.101945 8 C -0.063469 9 H 0.077012 10 H 0.052048 11 C -0.138020 12 H 0.061179 13 H 0.072637 14 C -0.138021 15 H 0.072637 16 H 0.061179 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.061397 2 H 0.000000 3 C 0.065592 4 H 0.000000 5 H 0.000000 6 C -0.061397 7 H 0.000000 8 C 0.065592 9 H 0.000000 10 H 0.000000 11 C -0.004204 12 H 0.000000 13 H 0.000000 14 C -0.004205 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5515 Y= 0.0000 Z= 0.0847 Tot= 0.5579 N-N= 1.417666107920D+02 E-N=-2.391915825650D+02 KE=-2.148366016923D+01 Exact polarizability: 61.786 0.000 72.250 -10.694 0.000 38.388 Approx polarizability: 50.406 0.000 61.495 -9.830 0.000 26.722 Calling FoFJK, ICntrl= 100127 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 -0.016185143 -0.013625016 0.008229517 2 1 0.012581596 -0.009167169 -0.014442737 3 6 0.021846269 0.002988818 -0.005897767 4 1 -0.010562025 0.008129458 0.018209023 5 1 -0.004748742 -0.017825409 -0.004193974 6 6 -0.016185187 0.013624923 0.008229563 7 1 0.012581587 0.009167232 -0.014442692 8 6 0.021846150 -0.002988999 -0.005897566 9 1 -0.004748782 0.017825525 -0.004193970 10 1 -0.010561893 -0.008129333 0.018208914 11 6 -0.007834636 0.032341595 -0.002062695 12 1 0.008302851 -0.011783389 -0.016373008 13 1 -0.003400241 -0.010938802 0.016531697 14 6 -0.007834408 -0.032341454 -0.002063119 15 1 -0.003399906 0.010938647 0.016531794 16 1 0.008302511 0.011783373 -0.016372978 ------------------------------------------------------------------- Cartesian Forces: Max 0.032341595 RMS 0.013457187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022662090 RMS 0.004977810 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 --- -0.02018 -0.00020 0.00439 0.00449 0.00587 Eigenvalues --- 0.00745 0.00824 0.00996 0.01047 0.01297 Eigenvalues --- 0.01350 0.01383 0.01387 0.01620 0.01943 Eigenvalues --- 0.02145 0.02273 0.02631 0.02958 0.03750 Eigenvalues --- 0.04149 0.04653 0.04773 0.05166 0.06904 Eigenvalues --- 0.07000 0.08307 0.09894 0.27744 0.28099 Eigenvalues --- 0.31392 0.31498 0.32099 0.33069 0.33650 Eigenvalues --- 0.34068 0.39468 0.40262 0.41700 0.51016 Eigenvalues --- 0.51358 0.71544 Eigenvectors required to have negative eigenvalues: R7 R17 R11 R20 R14 1 0.33416 0.33416 0.23245 0.23245 0.18909 R4 R18 R9 D5 D29 1 0.18909 0.17240 0.17240 0.17037 -0.17037 RFO step: Lambda0=5.699613870D-03 Lambda=-1.34591313D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.02397074 RMS(Int)= 0.00082155 Iteration 2 RMS(Cart)= 0.00048607 RMS(Int)= 0.00036880 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00036880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.02110 0.00000 0.02349 0.02349 2.05394 R2 2.58901 0.00157 0.00000 0.01090 0.01136 2.60038 R3 2.63488 0.02266 0.00000 0.00288 0.00299 2.63786 R4 5.33617 -0.00169 0.00000 -0.07501 -0.07522 5.26095 R5 2.02352 0.01597 0.00000 0.02490 0.02518 2.04870 R6 2.03012 0.01231 0.00000 0.02089 0.02099 2.05111 R7 4.17441 0.00072 0.00000 -0.07970 -0.08003 4.09438 R8 4.69516 0.00256 0.00000 -0.08225 -0.08224 4.61292 R9 4.67415 0.00365 0.00000 -0.03218 -0.03201 4.64214 R10 4.50779 0.00176 0.00000 -0.01848 -0.01840 4.48939 R11 5.04810 0.00600 0.00000 -0.07254 -0.07256 4.97554 R12 2.03045 0.02110 0.00000 0.02322 0.02322 2.05367 R13 2.58901 0.00157 0.00000 0.01085 0.01092 2.59993 R14 5.33617 -0.00169 0.00000 -0.11004 -0.11063 5.22554 R15 2.03012 0.01231 0.00000 0.02050 0.02050 2.05063 R16 2.02352 0.01597 0.00000 0.02580 0.02656 2.05009 R17 4.17441 0.00072 0.00000 -0.09186 -0.09247 4.08194 R18 4.67417 0.00365 0.00000 -0.09574 -0.09579 4.57838 R19 4.69515 0.00256 0.00000 -0.02919 -0.02862 4.66653 R20 5.04810 0.00600 0.00000 -0.08166 -0.08163 4.96646 R21 4.50779 0.00176 0.00000 -0.00847 -0.00851 4.49928 R22 2.02351 0.01732 0.00000 0.02403 0.02414 2.04765 R23 2.02913 0.01535 0.00000 0.02223 0.02228 2.05141 R24 2.60011 -0.00278 0.00000 0.00751 0.00738 2.60749 R25 2.02913 0.01535 0.00000 0.02279 0.02292 2.05205 R26 2.02351 0.01732 0.00000 0.02403 0.02416 2.04767 A1 2.07548 0.00063 0.00000 0.00286 0.00332 2.07880 A2 2.06431 0.00068 0.00000 0.00153 0.00138 2.06569 A3 2.11199 0.00159 0.00000 0.01403 0.01432 2.12631 A4 2.11999 -0.00121 0.00000 -0.00175 -0.00218 2.11781 A5 1.56754 -0.00239 0.00000 0.00056 0.00014 1.56768 A6 2.10875 0.00025 0.00000 0.00197 0.00206 2.11081 A7 2.09368 0.00211 0.00000 -0.00324 -0.00296 2.09072 A8 1.62271 -0.00324 0.00000 0.00578 0.00586 1.62856 A9 2.21786 0.00166 0.00000 -0.00029 -0.00089 2.21697 A10 2.00097 -0.00011 0.00000 -0.00219 -0.00252 1.99845 A11 1.93366 0.00122 0.00000 0.03205 0.03154 1.96520 A12 1.23404 -0.00369 0.00000 0.00046 0.00065 1.23470 A13 1.52734 -0.00296 0.00000 -0.03228 -0.03230 1.49504 A14 1.58417 -0.00372 0.00000 0.00720 0.00732 1.59149 A15 0.74752 0.00570 0.00000 0.01814 0.01829 0.76581 A16 2.06431 0.00068 0.00000 0.00272 0.00279 2.06710 A17 2.11999 -0.00121 0.00000 -0.00515 -0.00515 2.11484 A18 1.56754 -0.00239 0.00000 0.00019 0.00012 1.56766 A19 2.07548 0.00063 0.00000 0.00478 0.00459 2.08007 A20 2.11199 0.00159 0.00000 0.00279 0.00288 2.11486 A21 2.09368 0.00211 0.00000 0.00033 -0.00034 2.09335 A22 2.10875 0.00025 0.00000 -0.00269 -0.00220 2.10655 A23 2.21786 0.00166 0.00000 0.00079 0.00026 2.21812 A24 1.62271 -0.00324 0.00000 -0.04120 -0.04105 1.58166 A25 2.00097 -0.00011 0.00000 -0.00094 -0.00075 2.00021 A26 1.58417 -0.00372 0.00000 -0.03015 -0.03005 1.55413 A27 1.52734 -0.00296 0.00000 0.00405 0.00434 1.53167 A28 1.23404 -0.00369 0.00000 0.04222 0.04222 1.27626 A29 1.93365 0.00122 0.00000 0.04712 0.04633 1.97999 A30 0.74752 0.00570 0.00000 0.01889 0.01902 0.76654 A31 0.82545 0.00354 0.00000 0.01806 0.01835 0.84380 A32 0.79093 0.00268 0.00000 0.01681 0.01727 0.80820 A33 1.45196 -0.00354 0.00000 0.00491 0.00514 1.45710 A34 2.07960 -0.00138 0.00000 0.02401 0.02393 2.10354 A35 1.57406 0.00239 0.00000 -0.01403 -0.01414 1.55992 A36 1.90489 0.00270 0.00000 0.00913 0.00884 1.91373 A37 0.72182 0.00463 0.00000 0.01712 0.01717 0.73899 A38 2.05356 0.00033 0.00000 -0.00829 -0.00880 2.04477 A39 1.30838 -0.00349 0.00000 -0.00661 -0.00626 1.30212 A40 1.72052 0.00029 0.00000 0.02461 0.02441 1.74493 A41 1.36173 -0.00386 0.00000 -0.03362 -0.03354 1.32819 A42 1.40517 -0.00387 0.00000 0.02733 0.02736 1.43253 A43 2.30526 0.00496 0.00000 0.01820 0.01739 2.32266 A44 2.00991 -0.00041 0.00000 -0.00182 -0.00201 2.00790 A45 2.09394 0.00089 0.00000 -0.00074 -0.00020 2.09374 A46 2.09003 0.00061 0.00000 -0.00365 -0.00404 2.08599 A47 0.79093 0.00268 0.00000 0.02146 0.02180 0.81273 A48 0.82545 0.00354 0.00000 0.02104 0.02139 0.84684 A49 1.57405 0.00239 0.00000 0.01328 0.01304 1.58709 A50 2.07961 -0.00138 0.00000 0.00632 0.00607 2.08568 A51 1.45196 -0.00354 0.00000 -0.00774 -0.00764 1.44432 A52 1.90489 0.00270 0.00000 0.00297 0.00225 1.90714 A53 0.72182 0.00463 0.00000 0.01805 0.01825 0.74007 A54 2.30526 0.00496 0.00000 0.01663 0.01550 2.32076 A55 1.40517 -0.00387 0.00000 -0.03322 -0.03306 1.37212 A56 1.36172 -0.00386 0.00000 0.02962 0.02986 1.39158 A57 1.72052 0.00029 0.00000 -0.02419 -0.02441 1.69611 A58 1.30839 -0.00349 0.00000 0.00226 0.00283 1.31122 A59 2.05355 0.00033 0.00000 0.03750 0.03724 2.09079 A60 2.09003 0.00061 0.00000 -0.00040 -0.00001 2.09002 A61 2.09394 0.00089 0.00000 -0.00366 -0.00391 2.09003 A62 2.00991 -0.00041 0.00000 -0.00219 -0.00233 2.00758 D1 2.79375 0.00214 0.00000 -0.03968 -0.03950 2.75425 D2 0.09294 -0.00372 0.00000 -0.03006 -0.03000 0.06294 D3 -1.45759 0.00147 0.00000 0.00403 0.00401 -1.45358 D4 -1.95008 -0.00181 0.00000 -0.03775 -0.03759 -1.98767 D5 -0.58263 0.00273 0.00000 -0.02645 -0.02650 -0.60913 D6 2.99974 -0.00314 0.00000 -0.01683 -0.01701 2.98274 D7 1.44921 0.00205 0.00000 0.01726 0.01701 1.46622 D8 0.95672 -0.00122 0.00000 -0.02453 -0.02460 0.93213 D9 0.00000 0.00000 0.00000 -0.00718 -0.00716 -0.00715 D10 2.90825 0.00058 0.00000 0.00502 0.00467 2.91293 D11 2.19347 0.00059 0.00000 -0.00267 -0.00255 2.19092 D12 -2.90825 -0.00058 0.00000 -0.02050 -0.02032 -2.92857 D13 0.00000 0.00000 0.00000 -0.00829 -0.00849 -0.00849 D14 -0.71478 0.00001 0.00000 -0.01599 -0.01571 -0.73050 D15 -2.19347 -0.00059 0.00000 -0.02495 -0.02499 -2.21846 D16 0.71478 -0.00001 0.00000 -0.01274 -0.01316 0.70162 D17 0.00000 0.00000 0.00000 -0.02044 -0.02039 -0.02038 D18 2.35699 0.00275 0.00000 -0.00951 -0.00936 2.34763 D19 1.33751 -0.00074 0.00000 -0.01622 -0.01579 1.32172 D20 -0.05647 0.00106 0.00000 0.03500 0.03466 -0.02181 D21 1.95181 -0.00157 0.00000 0.03875 0.03866 1.99047 D22 -2.15407 0.00026 0.00000 0.03415 0.03329 -2.12078 D23 -1.77213 0.00250 0.00000 -0.00172 -0.00179 -1.77392 D24 -2.79161 -0.00099 0.00000 -0.00842 -0.00821 -2.79982 D25 2.09759 0.00081 0.00000 0.04279 0.04224 2.13983 D26 -2.17731 -0.00182 0.00000 0.04654 0.04624 -2.13107 D27 0.00000 0.00000 0.00000 0.04195 0.04087 0.04086 D28 -2.99974 0.00314 0.00000 0.00922 0.00970 -2.99004 D29 0.58263 -0.00273 0.00000 0.01810 0.01839 0.60102 D30 -0.95672 0.00122 0.00000 -0.03857 -0.03865 -0.99537 D31 -1.44921 -0.00205 0.00000 -0.00980 -0.00892 -1.45814 D32 -0.09294 0.00372 0.00000 0.02123 0.02137 -0.07157 D33 -2.79375 -0.00214 0.00000 0.03010 0.03006 -2.76369 D34 1.95008 0.00181 0.00000 -0.02656 -0.02698 1.92310 D35 1.45759 -0.00147 0.00000 0.00221 0.00275 1.46033 D36 2.79161 0.00099 0.00000 -0.00355 -0.00299 2.78862 D37 1.77213 -0.00250 0.00000 -0.00766 -0.00715 1.76498 D38 0.00000 0.00000 0.00000 0.04195 0.04115 0.04114 D39 2.17731 0.00182 0.00000 0.05299 0.05264 2.22995 D40 -2.09760 -0.00081 0.00000 0.04695 0.04642 -2.05118 D41 -1.33751 0.00074 0.00000 0.00104 0.00167 -1.33584 D42 -2.35699 -0.00275 0.00000 -0.00308 -0.00249 -2.35948 D43 2.15406 -0.00026 0.00000 0.04654 0.04581 2.19987 D44 -1.95181 0.00157 0.00000 0.05757 0.05730 -1.89451 D45 0.05646 -0.00106 0.00000 0.05153 0.05108 0.10754 D46 0.00000 0.00000 0.00000 -0.02071 -0.02063 -0.02063 D47 -0.37581 -0.00083 0.00000 -0.05172 -0.05159 -0.42740 D48 -0.33469 -0.00154 0.00000 -0.07667 -0.07690 -0.41159 D49 -0.81562 -0.00406 0.00000 -0.04823 -0.04747 -0.86309 D50 -2.16875 -0.00022 0.00000 -0.03747 -0.03720 -2.20595 D51 1.43540 -0.00278 0.00000 -0.02167 -0.02164 1.41376 D52 0.37582 0.00083 0.00000 -0.02738 -0.02733 0.34849 D53 0.00000 0.00000 0.00000 -0.05839 -0.05829 -0.05829 D54 0.04113 -0.00071 0.00000 -0.08334 -0.08361 -0.04248 D55 -0.43980 -0.00323 0.00000 -0.05490 -0.05417 -0.49398 D56 -1.79294 0.00061 0.00000 -0.04414 -0.04390 -1.83684 D57 1.81122 -0.00195 0.00000 -0.02834 -0.02834 1.78287 D58 0.81563 0.00406 0.00000 -0.00853 -0.00885 0.80678 D59 0.43981 0.00323 0.00000 -0.03953 -0.03981 0.40001 D60 0.48094 0.00252 0.00000 -0.06449 -0.06512 0.41582 D61 0.00000 0.00000 0.00000 -0.03605 -0.03569 -0.03569 D62 -1.35313 0.00385 0.00000 -0.02529 -0.02541 -1.37854 D63 2.25102 0.00129 0.00000 -0.00949 -0.00986 2.24116 D64 0.33470 0.00154 0.00000 -0.05721 -0.05755 0.27715 D65 -0.04112 0.00071 0.00000 -0.08821 -0.08850 -0.12962 D66 0.00001 0.00000 0.00000 -0.11317 -0.11382 -0.11381 D67 -0.48093 -0.00252 0.00000 -0.08472 -0.08439 -0.56532 D68 -1.83406 0.00132 0.00000 -0.07396 -0.07411 -1.90817 D69 1.77009 -0.00124 0.00000 -0.05816 -0.05856 1.71153 D70 -1.43540 0.00278 0.00000 -0.01829 -0.01835 -1.45375 D71 -1.81122 0.00195 0.00000 -0.04929 -0.04931 -1.86053 D72 -1.77009 0.00124 0.00000 -0.07424 -0.07463 -1.84472 D73 -2.25103 -0.00129 0.00000 -0.04580 -0.04519 -2.29622 D74 2.67903 0.00256 0.00000 -0.03504 -0.03492 2.64411 D75 -0.00001 0.00000 0.00000 -0.01924 -0.01936 -0.01937 D76 2.16875 0.00022 0.00000 -0.00266 -0.00288 2.16587 D77 1.79293 -0.00061 0.00000 -0.03367 -0.03384 1.75909 D78 1.83406 -0.00132 0.00000 -0.05862 -0.05916 1.77490 D79 1.35313 -0.00385 0.00000 -0.03018 -0.02973 1.32340 D80 -0.00001 0.00000 0.00000 -0.01942 -0.01945 -0.01946 D81 -2.67904 -0.00256 0.00000 -0.00362 -0.00390 -2.68294 Item Value Threshold Converged? Maximum Force 0.022662 0.000450 NO RMS Force 0.004978 0.000300 NO Maximum Displacement 0.099228 0.001800 NO RMS Displacement 0.024003 0.001200 NO Predicted change in Energy=-2.952062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276437 -0.691234 -0.306461 2 1 0 1.820571 -1.198281 -1.099033 3 6 0 0.414711 -1.416652 0.483944 4 1 0 0.134753 -1.066075 1.470884 5 1 0 0.332164 -2.490264 0.347413 6 6 0 1.274379 0.704584 -0.291684 7 1 0 1.822118 1.231134 -1.068707 8 6 0 0.402388 1.406996 0.507776 9 1 0 0.318419 2.483724 0.402205 10 1 0 0.112622 1.024598 1.480774 11 6 0 -1.505698 -0.687727 -0.205315 12 1 0 -1.416735 -1.258380 -1.122138 13 1 0 -2.028731 -1.192286 0.601093 14 6 0 -1.490479 0.691360 -0.247748 15 1 0 -2.015897 1.259707 0.513889 16 1 0 -1.371302 1.198795 -1.197722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086899 0.000000 3 C 1.376060 2.128367 0.000000 4 H 2.145438 3.076351 1.084127 0.000000 5 H 2.134411 2.444746 1.085402 1.824684 0.000000 6 C 1.395898 2.137998 2.416665 2.746021 3.391647 7 H 2.138759 2.429605 3.376728 3.817578 4.251372 8 C 2.414439 3.373507 2.823775 2.667450 3.901190 9 H 3.391219 4.250569 3.902420 3.711723 4.974309 10 H 2.737289 3.809683 2.654172 2.090814 3.699589 11 C 2.783976 3.481877 2.166652 2.375684 2.632942 12 H 2.870567 3.237946 2.441053 3.027847 2.595335 13 H 3.463935 4.208039 2.456517 2.335194 2.706091 14 C 3.093677 3.906211 2.934082 2.946804 3.714697 15 H 3.913899 4.833395 3.615473 3.309138 4.427571 16 H 3.372992 3.992965 3.585861 3.810420 4.347228 6 7 8 9 10 6 C 0.000000 7 H 1.086756 0.000000 8 C 1.375823 2.128817 0.000000 9 H 2.135575 2.448198 1.085145 0.000000 10 H 2.143291 3.076506 1.084859 1.826120 0.000000 11 C 3.110438 3.937238 2.921841 3.708717 2.897226 12 H 3.432925 4.085426 3.615253 4.397467 3.784979 13 H 3.912251 4.846673 3.560241 4.365973 3.205278 14 C 2.765239 3.455232 2.160068 2.628139 2.380917 15 H 3.432641 4.151600 2.422773 2.638128 2.349625 16 H 2.839855 3.196189 2.469422 2.658188 3.067037 11 12 13 14 15 11 C 0.000000 12 H 1.083569 0.000000 13 H 1.085558 1.829872 0.000000 14 C 1.379824 2.138103 2.135034 0.000000 15 H 2.137769 3.062081 2.453576 1.085897 0.000000 16 H 2.135860 2.458757 3.063530 1.083579 1.829979 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 -1.279382 0.693864 -0.294779 2 1 0 -1.829473 1.202026 -1.082510 3 6 0 -0.410103 1.417749 0.488731 4 1 0 -0.122343 1.066305 1.473116 5 1 0 -0.327289 2.491320 0.352043 6 6 0 -1.279041 -0.701963 -0.280710 7 1 0 -1.833969 -1.227400 -1.053374 8 6 0 -0.401303 -1.405925 0.511062 9 1 0 -0.319642 -2.482709 0.404258 10 1 0 -0.102887 -1.024400 1.481785 11 6 0 1.503497 0.686649 -0.216967 12 1 0 1.407602 1.257882 -1.132729 13 1 0 2.033937 1.190112 0.585277 14 6 0 1.486104 -0.692395 -0.259952 15 1 0 2.017139 -1.261817 0.496971 16 1 0 1.358297 -1.199192 -1.209145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4207017 3.7262043 2.3993498 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9476494170 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113952176847 A.U. after 16 cycles Convg = 0.2799D-08 -V/T = 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.58D-01 Max=3.89D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.63D-02 Max=2.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.55D-03 Max=3.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.16D-04 Max=7.40D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.35D-04 Max=1.33D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.94D-05 Max=1.44D-04 LinEq1: Iter= 6 NonCon= 51 RMS=4.65D-06 Max=3.93D-05 LinEq1: Iter= 7 NonCon= 51 RMS=7.43D-07 Max=8.06D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.70D-08 Max=9.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=1.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 59.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.009703947 -0.006254438 0.003285568 2 1 0.007180495 -0.004711920 -0.007495351 3 6 0.011504666 0.001515152 -0.002417006 4 1 -0.005611914 0.004396583 0.010035238 5 1 -0.003273606 -0.009459236 -0.002726974 6 6 -0.009552555 0.005649431 0.003094792 7 1 0.007230948 0.004891273 -0.007368217 8 6 0.011485631 -0.001402348 -0.002088204 9 1 -0.003254699 0.009597452 -0.002579779 10 1 -0.005773559 -0.004235498 0.009578262 11 6 -0.003769707 0.016666783 -0.001964795 12 1 0.005003812 -0.006764403 -0.008637581 13 1 -0.001095091 -0.005990176 0.009438824 14 6 -0.004391237 -0.016501161 -0.000288579 15 1 -0.001504504 0.006252600 0.008893077 16 1 0.005525266 0.006349904 -0.008759275 ------------------------------------------------------------------- Cartesian Forces: Max 0.016666783 RMS 0.007151120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011282617 RMS 0.002677450 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03316 0.00023 0.00509 0.00539 0.00646 Eigenvalues --- 0.00703 0.00864 0.01068 0.01133 0.01328 Eigenvalues --- 0.01332 0.01443 0.01462 0.01782 0.02005 Eigenvalues --- 0.02172 0.02224 0.02601 0.02970 0.03750 Eigenvalues --- 0.04101 0.04613 0.04736 0.05150 0.06914 Eigenvalues --- 0.06931 0.08295 0.09858 0.25939 0.26269 Eigenvalues --- 0.29732 0.29875 0.30203 0.31098 0.31725 Eigenvalues --- 0.32177 0.37401 0.38215 0.39004 0.49438 Eigenvalues --- 0.49838 0.70219 Eigenvectors required to have negative eigenvalues: R17 R7 R20 R11 D5 1 0.33971 0.33625 0.21482 0.21331 0.17280 D29 R9 R19 R18 R14 1 -0.17168 0.17064 0.16397 0.16272 0.16246 RFO step: Lambda0=1.239263319D-03 Lambda=-5.07514981D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.01801460 RMS(Int)= 0.00027998 Iteration 2 RMS(Cart)= 0.00017140 RMS(Int)= 0.00013726 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05394 0.01126 0.00000 0.02458 0.02458 2.07852 R2 2.60038 0.00120 0.00000 0.01026 0.01001 2.61039 R3 2.63786 0.01115 0.00000 0.00210 0.00200 2.63986 R4 5.26095 -0.00124 0.00000 -0.10423 -0.10435 5.15660 R5 2.04870 0.00851 0.00000 0.02707 0.02718 2.07588 R6 2.05111 0.00673 0.00000 0.02215 0.02205 2.07316 R7 4.09438 0.00021 0.00000 -0.07637 -0.07641 4.01797 R8 4.61292 0.00114 0.00000 -0.06510 -0.06482 4.54810 R9 4.64214 0.00171 0.00000 -0.08591 -0.08598 4.55616 R10 4.48939 0.00102 0.00000 -0.01231 -0.01217 4.47722 R11 4.97554 0.00293 0.00000 -0.08290 -0.08288 4.89266 R12 2.05367 0.01128 0.00000 0.02477 0.02477 2.07844 R13 2.59993 0.00145 0.00000 0.01098 0.01077 2.61070 R14 5.22554 -0.00114 0.00000 -0.09876 -0.09877 5.12677 R15 2.05063 0.00677 0.00000 0.02256 0.02245 2.07308 R16 2.05009 0.00845 0.00000 0.02624 0.02619 2.07628 R17 4.08194 0.00013 0.00000 -0.07547 -0.07544 4.00649 R18 4.57838 0.00161 0.00000 -0.06364 -0.06356 4.51482 R19 4.66653 0.00124 0.00000 -0.08160 -0.08149 4.58504 R20 4.96646 0.00296 0.00000 -0.08068 -0.08066 4.88580 R21 4.49928 0.00092 0.00000 -0.01726 -0.01707 4.48221 R22 2.04765 0.00938 0.00000 0.02607 0.02591 2.07356 R23 2.05141 0.00838 0.00000 0.02408 0.02397 2.07538 R24 2.60749 -0.00056 0.00000 0.00667 0.00677 2.61426 R25 2.05205 0.00838 0.00000 0.02386 0.02370 2.07575 R26 2.04767 0.00938 0.00000 0.02606 0.02590 2.07357 A1 2.07880 0.00044 0.00000 0.00788 0.00769 2.08649 A2 2.06569 0.00020 0.00000 0.00017 -0.00001 2.06569 A3 2.12631 0.00095 0.00000 0.01508 0.01517 2.14148 A4 2.11781 -0.00055 0.00000 -0.00266 -0.00266 2.11515 A5 1.56768 -0.00116 0.00000 -0.00008 -0.00002 1.56766 A6 2.11081 0.00013 0.00000 0.00227 0.00243 2.11324 A7 2.09072 0.00120 0.00000 0.00153 0.00105 2.09177 A8 1.62856 -0.00194 0.00000 -0.03321 -0.03330 1.59526 A9 2.21697 0.00080 0.00000 -0.00551 -0.00531 2.21166 A10 1.99845 0.00005 0.00000 0.00340 0.00355 2.00200 A11 1.96520 0.00076 0.00000 0.03838 0.03834 2.00354 A12 1.23470 -0.00203 0.00000 0.01817 0.01789 1.25259 A13 1.49504 -0.00179 0.00000 -0.02145 -0.02132 1.47372 A14 1.59149 -0.00215 0.00000 -0.02388 -0.02398 1.56752 A15 0.76581 0.00319 0.00000 0.02363 0.02398 0.78979 A16 2.06710 0.00018 0.00000 -0.00013 -0.00035 2.06675 A17 2.11484 -0.00043 0.00000 -0.00051 -0.00059 2.11424 A18 1.56766 -0.00107 0.00000 0.00098 0.00097 1.56862 A19 2.08007 0.00034 0.00000 0.00598 0.00592 2.08599 A20 2.11486 0.00096 0.00000 0.01636 0.01650 2.13137 A21 2.09335 0.00116 0.00000 0.00043 0.00015 2.09349 A22 2.10655 0.00026 0.00000 0.00644 0.00651 2.11306 A23 2.21812 0.00080 0.00000 -0.00709 -0.00692 2.21120 A24 1.58166 -0.00195 0.00000 -0.02623 -0.02632 1.55534 A25 2.00021 -0.00003 0.00000 0.00034 0.00040 2.00061 A26 1.55413 -0.00214 0.00000 -0.01730 -0.01736 1.53676 A27 1.53167 -0.00171 0.00000 -0.02636 -0.02633 1.50534 A28 1.27626 -0.00206 0.00000 0.01056 0.01032 1.28657 A29 1.97999 0.00066 0.00000 0.03533 0.03540 2.01539 A30 0.76654 0.00318 0.00000 0.02307 0.02340 0.78994 A31 0.84380 0.00202 0.00000 0.02205 0.02213 0.86593 A32 0.80820 0.00162 0.00000 0.02217 0.02245 0.83065 A33 1.45710 -0.00204 0.00000 -0.01795 -0.01808 1.43902 A34 2.10354 -0.00076 0.00000 0.00131 0.00141 2.10494 A35 1.55992 0.00119 0.00000 0.00234 0.00231 1.56223 A36 1.91373 0.00142 0.00000 0.00694 0.00692 1.92066 A37 0.73899 0.00257 0.00000 0.02015 0.02024 0.75924 A38 2.04477 0.00016 0.00000 0.00571 0.00565 2.05042 A39 1.30212 -0.00206 0.00000 -0.01528 -0.01509 1.28703 A40 1.74493 0.00009 0.00000 -0.00353 -0.00359 1.74134 A41 1.32819 -0.00217 0.00000 -0.01066 -0.01058 1.31762 A42 1.43253 -0.00230 0.00000 -0.02236 -0.02249 1.41004 A43 2.32266 0.00274 0.00000 0.02084 0.02103 2.34369 A44 2.00790 -0.00020 0.00000 0.00233 0.00222 2.01012 A45 2.09374 0.00052 0.00000 -0.00006 -0.00011 2.09363 A46 2.08599 0.00041 0.00000 0.00376 0.00383 2.08982 A47 0.81273 0.00166 0.00000 0.02160 0.02190 0.83463 A48 0.84684 0.00208 0.00000 0.02259 0.02267 0.86951 A49 1.58709 0.00104 0.00000 -0.00299 -0.00303 1.58407 A50 2.08568 -0.00068 0.00000 0.01134 0.01146 2.09714 A51 1.44432 -0.00201 0.00000 -0.02053 -0.02057 1.42375 A52 1.90714 0.00139 0.00000 0.00646 0.00652 1.91366 A53 0.74007 0.00255 0.00000 0.01925 0.01931 0.75938 A54 2.32076 0.00267 0.00000 0.01981 0.02005 2.34081 A55 1.37212 -0.00219 0.00000 -0.00647 -0.00664 1.36547 A56 1.39158 -0.00225 0.00000 -0.02431 -0.02423 1.36735 A57 1.69611 0.00014 0.00000 0.00438 0.00437 1.70048 A58 1.31122 -0.00193 0.00000 -0.01038 -0.01033 1.30089 A59 2.09079 0.00005 0.00000 -0.00639 -0.00643 2.08437 A60 2.09002 0.00049 0.00000 0.00164 0.00157 2.09158 A61 2.09003 0.00050 0.00000 0.00183 0.00184 2.09187 A62 2.00758 -0.00026 0.00000 0.00187 0.00186 2.00943 D1 2.75425 0.00120 0.00000 -0.03200 -0.03194 2.72231 D2 0.06294 -0.00235 0.00000 -0.05126 -0.05126 0.01168 D3 -1.45358 0.00079 0.00000 -0.00763 -0.00764 -1.46122 D4 -1.98767 -0.00105 0.00000 -0.00845 -0.00855 -1.99622 D5 -0.60913 0.00175 0.00000 -0.00374 -0.00374 -0.61288 D6 2.98274 -0.00180 0.00000 -0.02299 -0.02306 2.95968 D7 1.46622 0.00134 0.00000 0.02063 0.02056 1.48678 D8 0.93213 -0.00050 0.00000 0.01982 0.01965 0.95178 D9 -0.00715 0.00001 0.00000 0.00071 0.00069 -0.00647 D10 2.91293 0.00057 0.00000 0.02897 0.02881 2.94174 D11 2.19092 0.00052 0.00000 0.02098 0.02108 2.21200 D12 -2.92857 -0.00056 0.00000 -0.02830 -0.02814 -2.95671 D13 -0.00849 -0.00001 0.00000 -0.00004 -0.00002 -0.00850 D14 -0.73050 -0.00006 0.00000 -0.00803 -0.00775 -0.73824 D15 -2.21846 -0.00044 0.00000 -0.01746 -0.01760 -2.23606 D16 0.70162 0.00012 0.00000 0.01080 0.01052 0.71214 D17 -0.02038 0.00006 0.00000 0.00281 0.00279 -0.01760 D18 2.34763 0.00153 0.00000 -0.00080 -0.00094 2.34668 D19 1.32172 -0.00030 0.00000 -0.00721 -0.00741 1.31431 D20 -0.02181 0.00060 0.00000 -0.01185 -0.01168 -0.03350 D21 1.99047 -0.00096 0.00000 -0.01966 -0.01964 1.97083 D22 -2.12078 0.00009 0.00000 -0.01288 -0.01274 -2.13352 D23 -1.77392 0.00132 0.00000 0.00557 0.00544 -1.76848 D24 -2.79982 -0.00052 0.00000 -0.00084 -0.00102 -2.80085 D25 2.13983 0.00039 0.00000 -0.00548 -0.00530 2.13453 D26 -2.13107 -0.00118 0.00000 -0.01329 -0.01325 -2.14432 D27 0.04086 -0.00013 0.00000 -0.00651 -0.00635 0.03451 D28 -2.99004 0.00186 0.00000 0.02424 0.02424 -2.96580 D29 0.60102 -0.00170 0.00000 0.00572 0.00565 0.60667 D30 -0.99537 0.00049 0.00000 -0.00964 -0.00946 -1.00483 D31 -1.45814 -0.00126 0.00000 -0.02129 -0.02137 -1.47951 D32 -0.07157 0.00240 0.00000 0.05194 0.05188 -0.01970 D33 -2.76369 -0.00115 0.00000 0.03341 0.03329 -2.73040 D34 1.92310 0.00103 0.00000 0.01806 0.01818 1.94128 D35 1.46033 -0.00072 0.00000 0.00640 0.00627 1.46660 D36 2.78862 0.00063 0.00000 0.00440 0.00445 2.79307 D37 1.76498 -0.00112 0.00000 -0.00076 -0.00073 1.76424 D38 0.04114 -0.00013 0.00000 -0.00660 -0.00643 0.03471 D39 2.22995 0.00092 0.00000 -0.00191 -0.00176 2.22819 D40 -2.05118 -0.00060 0.00000 -0.00996 -0.01003 -2.06121 D41 -1.33584 0.00047 0.00000 0.01148 0.01152 -1.32432 D42 -2.35948 -0.00129 0.00000 0.00633 0.00633 -2.35315 D43 2.19987 -0.00030 0.00000 0.00049 0.00064 2.20050 D44 -1.89451 0.00075 0.00000 0.00518 0.00530 -1.88921 D45 0.10754 -0.00076 0.00000 -0.00288 -0.00296 0.10458 D46 -0.02063 -0.00003 0.00000 0.00288 0.00286 -0.01777 D47 -0.42740 -0.00056 0.00000 -0.00934 -0.00956 -0.43696 D48 -0.41159 -0.00094 0.00000 -0.00226 -0.00244 -0.41403 D49 -0.86309 -0.00228 0.00000 -0.01912 -0.01922 -0.88231 D50 -2.20595 -0.00014 0.00000 -0.00961 -0.00974 -2.21569 D51 1.41376 -0.00177 0.00000 -0.02263 -0.02277 1.39098 D52 0.34849 0.00056 0.00000 0.02093 0.02111 0.36960 D53 -0.05829 0.00003 0.00000 0.00872 0.00869 -0.04959 D54 -0.04248 -0.00035 0.00000 0.01580 0.01581 -0.02667 D55 -0.49398 -0.00169 0.00000 -0.00106 -0.00096 -0.49494 D56 -1.83684 0.00045 0.00000 0.00845 0.00851 -1.82832 D57 1.78287 -0.00119 0.00000 -0.00458 -0.00452 1.77835 D58 0.80678 0.00233 0.00000 0.02681 0.02680 0.83358 D59 0.40001 0.00180 0.00000 0.01459 0.01438 0.41439 D60 0.41582 0.00142 0.00000 0.02167 0.02150 0.43732 D61 -0.03569 0.00008 0.00000 0.00481 0.00473 -0.03096 D62 -1.37854 0.00222 0.00000 0.01432 0.01420 -1.36434 D63 2.24116 0.00059 0.00000 0.00130 0.00117 2.24233 D64 0.27715 0.00085 0.00000 0.02097 0.02126 0.29841 D65 -0.12962 0.00032 0.00000 0.00876 0.00884 -0.12079 D66 -0.11381 -0.00006 0.00000 0.01584 0.01596 -0.09786 D67 -0.56532 -0.00140 0.00000 -0.00102 -0.00082 -0.56613 D68 -1.90817 0.00074 0.00000 0.00849 0.00866 -1.89951 D69 1.71153 -0.00090 0.00000 -0.00454 -0.00437 1.70716 D70 -1.45375 0.00168 0.00000 0.02229 0.02244 -1.43132 D71 -1.86053 0.00115 0.00000 0.01007 0.01002 -1.85051 D72 -1.84472 0.00077 0.00000 0.01715 0.01714 -1.82758 D73 -2.29622 -0.00057 0.00000 0.00029 0.00037 -2.29585 D74 2.64411 0.00157 0.00000 0.00980 0.00984 2.65395 D75 -0.01937 -0.00007 0.00000 -0.00322 -0.00319 -0.02256 D76 2.16587 0.00003 0.00000 0.00753 0.00766 2.17353 D77 1.75909 -0.00050 0.00000 -0.00469 -0.00475 1.75434 D78 1.77490 -0.00089 0.00000 0.00239 0.00236 1.77727 D79 1.32340 -0.00223 0.00000 -0.01447 -0.01441 1.30899 D80 -0.01946 -0.00008 0.00000 -0.00496 -0.00493 -0.02439 D81 -2.68294 -0.00172 0.00000 -0.01798 -0.01796 -2.70090 Item Value Threshold Converged? Maximum Force 0.011283 0.000450 NO RMS Force 0.002677 0.000300 NO Maximum Displacement 0.086578 0.001800 NO RMS Displacement 0.018013 0.001200 NO Predicted change in Energy=-2.087676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250607 -0.693699 -0.318478 2 1 0 1.811596 -1.207875 -1.112647 3 6 0 0.396630 -1.417819 0.490548 4 1 0 0.130564 -1.062991 1.495549 5 1 0 0.291785 -2.499941 0.343649 6 6 0 1.248883 0.703192 -0.305219 7 1 0 1.813326 1.234712 -1.085339 8 6 0 0.385660 1.408789 0.510616 9 1 0 0.281654 2.494114 0.389289 10 1 0 0.107760 1.030431 1.503993 11 6 0 -1.475805 -0.689567 -0.205465 12 1 0 -1.370920 -1.262332 -1.135500 13 1 0 -2.002549 -1.209084 0.606188 14 6 0 -1.463303 0.693336 -0.240703 15 1 0 -1.999046 1.264548 0.529533 16 1 0 -1.327123 1.214184 -1.196844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099905 0.000000 3 C 1.381357 2.148590 0.000000 4 H 2.163693 3.106372 1.098509 0.000000 5 H 2.149479 2.469830 1.097068 1.848700 0.000000 6 C 1.396955 2.149596 2.420386 2.759132 3.405456 7 H 2.150232 2.442740 3.395051 3.843451 4.278403 8 C 2.419915 3.393406 2.826701 2.672988 3.913421 9 H 3.406165 4.277997 3.914933 3.728222 4.994274 10 H 2.756832 3.841858 2.665417 2.093564 3.720725 11 C 2.728756 3.449438 2.126217 2.369243 2.589084 12 H 2.804152 3.183063 2.406749 3.035887 2.546399 13 H 3.421060 4.183551 2.411018 2.315703 2.645602 14 C 3.048807 3.885853 2.907070 2.939332 3.690369 15 H 3.887686 4.830178 3.596649 3.299374 4.410651 16 H 3.325092 3.965478 3.570162 3.815673 4.334594 6 7 8 9 10 6 C 0.000000 7 H 1.099863 0.000000 8 C 1.381524 2.148397 0.000000 9 H 2.150645 2.471162 1.097027 0.000000 10 H 2.163907 3.107302 1.098718 1.848018 0.000000 11 C 3.061642 3.910935 2.894982 3.684864 2.896260 12 H 3.378760 4.046871 3.595853 4.377999 3.796075 13 H 3.880628 4.836766 3.544846 4.356410 3.205447 14 C 2.712971 3.426777 2.120146 2.585454 2.371885 15 H 3.400143 4.140397 2.389139 2.594821 2.333027 16 H 2.773430 3.142495 2.426297 2.596576 3.063850 11 12 13 14 15 11 C 0.000000 12 H 1.097282 0.000000 13 H 1.098242 1.853448 0.000000 14 C 1.383409 2.152634 2.151096 0.000000 15 H 2.152341 3.090632 2.474822 1.098439 0.000000 16 H 2.151560 2.477663 3.095053 1.097284 1.853212 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 -1.263775 0.689023 -0.292689 2 1 0 -1.841854 1.201172 -1.075835 3 6 0 -0.397664 1.416381 0.500375 4 1 0 -0.111125 1.062254 1.499981 5 1 0 -0.300148 2.498993 0.352052 6 6 0 -1.255956 -0.707854 -0.280156 7 1 0 -1.832848 -1.241412 -1.049708 8 6 0 -0.374489 -1.410165 0.518833 9 1 0 -0.268261 -2.494994 0.395021 10 1 0 -0.079408 -1.031059 1.506955 11 6 0 1.464281 0.696274 -0.231339 12 1 0 1.339402 1.268980 -1.158938 13 1 0 2.004128 1.217657 0.570448 14 6 0 1.456900 -0.686655 -0.267018 15 1 0 2.009522 -1.255936 0.492650 16 1 0 1.304812 -1.207672 -1.220666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3845338 3.8376750 2.4463071 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1501211531 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111814755138 A.U. after 12 cycles Convg = 0.5076D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.60D-01 Max=3.58D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.77D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.36D-03 Max=3.61D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.43D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.47D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.03D-05 Max=1.18D-04 LinEq1: Iter= 6 NonCon= 51 RMS=3.51D-06 Max=3.22D-05 LinEq1: Iter= 7 NonCon= 51 RMS=6.47D-07 Max=7.96D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.34D-07 Max=1.53D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.89D-08 Max=1.12D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.59D-09 Max=1.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001635225 0.000097988 -0.000520796 2 1 0.001285257 -0.000660445 -0.000691767 3 6 0.000587958 0.000213977 0.000088556 4 1 -0.000796597 0.000526688 0.001404109 5 1 -0.000878227 -0.001186207 -0.000452711 6 6 -0.001560768 -0.000085237 -0.000613164 7 1 0.001295116 0.000621631 -0.000706236 8 6 0.000674426 -0.000190261 -0.000073988 9 1 -0.000805157 0.001212538 -0.000640328 10 1 -0.000795074 -0.000515490 0.001338212 11 6 0.000165727 0.001499753 -0.000262679 12 1 0.001157818 -0.000996928 -0.001159158 13 1 0.000174603 -0.000963219 0.001332503 14 6 -0.000145764 -0.001518777 0.000676342 15 1 0.000027640 0.000914248 0.001356775 16 1 0.001248268 0.001029741 -0.001075671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635225 RMS 0.000916050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001465981 RMS 0.000390476 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.04337 0.00061 0.00510 0.00631 0.00647 Eigenvalues --- 0.00705 0.00917 0.01143 0.01206 0.01292 Eigenvalues --- 0.01377 0.01516 0.01549 0.01945 0.02054 Eigenvalues --- 0.02184 0.02213 0.02541 0.02993 0.03754 Eigenvalues --- 0.04037 0.04581 0.04690 0.05115 0.06820 Eigenvalues --- 0.06951 0.08297 0.09818 0.24219 0.24514 Eigenvalues --- 0.28137 0.28260 0.28387 0.29161 0.29944 Eigenvalues --- 0.30323 0.35351 0.36144 0.37050 0.48022 Eigenvalues --- 0.48314 0.69048 Eigenvectors required to have negative eigenvalues: R17 R7 R20 R11 D5 1 0.34130 0.33822 0.20366 0.20204 0.17411 D29 R9 R19 R18 D74 1 -0.17370 0.16421 0.15968 0.15934 0.15410 RFO step: Lambda0=2.163275265D-07 Lambda=-3.00339460D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01333941 RMS(Int)= 0.00024429 Iteration 2 RMS(Cart)= 0.00017235 RMS(Int)= 0.00012602 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07852 0.00146 0.00000 0.00364 0.00364 2.08216 R2 2.61039 0.00071 0.00000 0.00083 0.00100 2.61138 R3 2.63986 0.00100 0.00000 0.00102 0.00112 2.64098 R4 5.15660 -0.00029 0.00000 -0.02944 -0.02960 5.12701 R5 2.07588 0.00114 0.00000 0.00421 0.00444 2.08032 R6 2.07316 0.00101 0.00000 0.00339 0.00350 2.07666 R7 4.01797 -0.00029 0.00000 -0.01163 -0.01179 4.00618 R8 4.54810 -0.00007 0.00000 -0.01202 -0.01196 4.53614 R9 4.55616 -0.00010 0.00000 -0.03425 -0.03424 4.52193 R10 4.47722 0.00003 0.00000 -0.00120 -0.00129 4.47594 R11 4.89266 0.00011 0.00000 -0.02276 -0.02280 4.86986 R12 2.07844 0.00147 0.00000 0.00372 0.00372 2.08216 R13 2.61070 0.00070 0.00000 0.00065 0.00088 2.61158 R14 5.12677 -0.00027 0.00000 -0.00665 -0.00677 5.12001 R15 2.07308 0.00102 0.00000 0.00349 0.00362 2.07670 R16 2.07628 0.00117 0.00000 0.00387 0.00396 2.08024 R17 4.00649 -0.00029 0.00000 -0.00296 -0.00304 4.00346 R18 4.51482 -0.00003 0.00000 -0.00060 -0.00056 4.51425 R19 4.58504 -0.00012 0.00000 -0.04163 -0.04170 4.54334 R20 4.88580 0.00012 0.00000 -0.01747 -0.01751 4.86828 R21 4.48221 0.00002 0.00000 -0.00524 -0.00524 4.47697 R22 2.07356 0.00139 0.00000 0.00441 0.00454 2.07810 R23 2.07538 0.00124 0.00000 0.00364 0.00372 2.07910 R24 2.61426 0.00046 0.00000 -0.00095 -0.00105 2.61322 R25 2.07575 0.00126 0.00000 0.00340 0.00345 2.07920 R26 2.07357 0.00139 0.00000 0.00438 0.00452 2.07809 A1 2.08649 0.00011 0.00000 0.00194 0.00187 2.08836 A2 2.06569 -0.00005 0.00000 0.00051 0.00053 2.06621 A3 2.14148 0.00022 0.00000 0.00492 0.00494 2.14642 A4 2.11515 -0.00002 0.00000 -0.00009 -0.00014 2.11501 A5 1.56766 -0.00005 0.00000 0.00043 0.00035 1.56801 A6 2.11324 0.00003 0.00000 0.00269 0.00282 2.11607 A7 2.09177 0.00018 0.00000 0.00260 0.00240 2.09417 A8 1.59526 -0.00039 0.00000 -0.02501 -0.02499 1.57028 A9 2.21166 0.00008 0.00000 -0.00233 -0.00266 2.20900 A10 2.00200 -0.00001 0.00000 0.00094 0.00091 2.00291 A11 2.00354 0.00024 0.00000 0.01035 0.01010 2.01364 A12 1.25259 -0.00024 0.00000 0.01222 0.01236 1.26495 A13 1.47372 -0.00030 0.00000 0.00132 0.00149 1.47520 A14 1.56752 -0.00036 0.00000 -0.02208 -0.02204 1.54547 A15 0.78979 0.00054 0.00000 0.00642 0.00642 0.79621 A16 2.06675 -0.00005 0.00000 -0.00030 -0.00033 2.06642 A17 2.11424 -0.00001 0.00000 0.00084 0.00072 2.11497 A18 1.56862 -0.00005 0.00000 -0.00032 -0.00048 1.56815 A19 2.08599 0.00010 0.00000 0.00208 0.00211 2.08810 A20 2.13137 0.00023 0.00000 0.01274 0.01278 2.14415 A21 2.09349 0.00015 0.00000 0.00102 0.00105 2.09455 A22 2.11306 0.00004 0.00000 0.00328 0.00332 2.11638 A23 2.21120 0.00009 0.00000 -0.00233 -0.00259 2.20860 A24 1.55534 -0.00036 0.00000 0.00537 0.00543 1.56077 A25 2.00061 0.00000 0.00000 0.00183 0.00166 2.00227 A26 1.53676 -0.00033 0.00000 0.00149 0.00156 1.53833 A27 1.50534 -0.00031 0.00000 -0.02280 -0.02275 1.48259 A28 1.28657 -0.00026 0.00000 -0.01372 -0.01363 1.27294 A29 2.01539 0.00022 0.00000 0.00136 0.00115 2.01654 A30 0.78994 0.00054 0.00000 0.00626 0.00626 0.79621 A31 0.86593 0.00041 0.00000 0.00556 0.00570 0.87163 A32 0.83065 0.00039 0.00000 0.00609 0.00615 0.83680 A33 1.43902 -0.00034 0.00000 -0.02004 -0.01997 1.41905 A34 2.10494 -0.00001 0.00000 -0.00668 -0.00683 2.09811 A35 1.56223 0.00006 0.00000 0.00874 0.00866 1.57089 A36 1.92066 0.00018 0.00000 -0.00078 -0.00106 1.91960 A37 0.75924 0.00040 0.00000 0.00428 0.00435 0.76359 A38 2.05042 0.00004 0.00000 0.00348 0.00333 2.05375 A39 1.28703 -0.00033 0.00000 -0.00220 -0.00198 1.28506 A40 1.74134 -0.00001 0.00000 -0.01502 -0.01511 1.72623 A41 1.31762 -0.00032 0.00000 0.00626 0.00646 1.32408 A42 1.41004 -0.00039 0.00000 -0.02578 -0.02567 1.38436 A43 2.34369 0.00041 0.00000 0.00498 0.00447 2.34816 A44 2.01012 -0.00002 0.00000 0.00208 0.00188 2.01199 A45 2.09363 0.00006 0.00000 0.00102 0.00102 2.09465 A46 2.08982 0.00009 0.00000 0.00429 0.00439 2.09421 A47 0.83463 0.00038 0.00000 0.00304 0.00314 0.83776 A48 0.86951 0.00042 0.00000 0.00296 0.00305 0.87256 A49 1.58407 0.00004 0.00000 -0.00792 -0.00796 1.57611 A50 2.09714 0.00002 0.00000 0.00033 0.00025 2.09739 A51 1.42375 -0.00035 0.00000 -0.00922 -0.00907 1.41468 A52 1.91366 0.00019 0.00000 0.00459 0.00439 1.91805 A53 0.75938 0.00041 0.00000 0.00413 0.00414 0.76352 A54 2.34081 0.00041 0.00000 0.00727 0.00680 2.34761 A55 1.36547 -0.00032 0.00000 0.00929 0.00941 1.37488 A56 1.36735 -0.00038 0.00000 -0.03245 -0.03232 1.33503 A57 1.70048 0.00002 0.00000 0.01655 0.01642 1.71690 A58 1.30089 -0.00030 0.00000 -0.01172 -0.01162 1.28927 A59 2.08437 -0.00001 0.00000 -0.02355 -0.02358 2.06079 A60 2.09158 0.00009 0.00000 0.00272 0.00264 2.09422 A61 2.09187 0.00006 0.00000 0.00259 0.00262 2.09449 A62 2.00943 -0.00003 0.00000 0.00250 0.00240 2.01183 D1 2.72231 0.00006 0.00000 -0.00600 -0.00601 2.71630 D2 0.01168 -0.00049 0.00000 -0.02300 -0.02309 -0.01141 D3 -1.46122 0.00009 0.00000 -0.01008 -0.01026 -1.47148 D4 -1.99622 -0.00020 0.00000 0.01150 0.01161 -1.98461 D5 -0.61288 0.00026 0.00000 0.00835 0.00825 -0.60462 D6 2.95968 -0.00029 0.00000 -0.00865 -0.00883 2.95085 D7 1.48678 0.00029 0.00000 0.00427 0.00399 1.49078 D8 0.95178 0.00000 0.00000 0.02585 0.02587 0.97765 D9 -0.00647 0.00000 0.00000 0.00483 0.00483 -0.00163 D10 2.94174 0.00021 0.00000 0.02054 0.02046 2.96219 D11 2.21200 0.00022 0.00000 0.01988 0.01983 2.23183 D12 -2.95671 -0.00021 0.00000 -0.00951 -0.00940 -2.96610 D13 -0.00850 0.00000 0.00000 0.00620 0.00623 -0.00228 D14 -0.73824 0.00001 0.00000 0.00554 0.00560 -0.73264 D15 -2.23606 -0.00020 0.00000 -0.00163 -0.00160 -2.23766 D16 0.71214 0.00001 0.00000 0.01408 0.01402 0.72617 D17 -0.01760 0.00002 0.00000 0.01342 0.01339 -0.00420 D18 2.34668 0.00013 0.00000 -0.00069 -0.00078 2.34590 D19 1.31431 -0.00004 0.00000 -0.00099 -0.00109 1.31322 D20 -0.03350 0.00006 0.00000 -0.02808 -0.02804 -0.06153 D21 1.97083 -0.00017 0.00000 -0.03833 -0.03819 1.93264 D22 -2.13352 -0.00002 0.00000 -0.02948 -0.02938 -2.16290 D23 -1.76848 0.00012 0.00000 0.00242 0.00232 -1.76616 D24 -2.80085 -0.00006 0.00000 0.00212 0.00201 -2.79884 D25 2.13453 0.00004 0.00000 -0.02497 -0.02494 2.10960 D26 -2.14432 -0.00018 0.00000 -0.03522 -0.03509 -2.17941 D27 0.03451 -0.00004 0.00000 -0.02637 -0.02628 0.00823 D28 -2.96580 0.00030 0.00000 0.01380 0.01392 -2.95188 D29 0.60667 -0.00024 0.00000 -0.00312 -0.00308 0.60359 D30 -1.00483 0.00003 0.00000 0.01502 0.01503 -0.98980 D31 -1.47951 -0.00028 0.00000 -0.00950 -0.00931 -1.48882 D32 -0.01970 0.00050 0.00000 0.02942 0.02947 0.00977 D33 -2.73040 -0.00005 0.00000 0.01249 0.01246 -2.71794 D34 1.94128 0.00022 0.00000 0.03063 0.03058 1.97186 D35 1.46660 -0.00008 0.00000 0.00611 0.00623 1.47283 D36 2.79307 0.00009 0.00000 0.00438 0.00431 2.79738 D37 1.76424 -0.00010 0.00000 0.00148 0.00149 1.76573 D38 0.03471 -0.00004 0.00000 -0.02668 -0.02647 0.00824 D39 2.22819 0.00011 0.00000 -0.02892 -0.02885 2.19934 D40 -2.06121 -0.00012 0.00000 -0.03125 -0.03120 -2.09241 D41 -1.32432 0.00008 0.00000 0.00914 0.00902 -1.31530 D42 -2.35315 -0.00011 0.00000 0.00624 0.00621 -2.34695 D43 2.20050 -0.00004 0.00000 -0.02192 -0.02175 2.17875 D44 -1.88921 0.00010 0.00000 -0.02416 -0.02413 -1.91334 D45 0.10458 -0.00013 0.00000 -0.02649 -0.02649 0.07809 D46 -0.01777 0.00001 0.00000 0.01354 0.01352 -0.00425 D47 -0.43696 -0.00016 0.00000 0.02232 0.02237 -0.41459 D48 -0.41403 -0.00017 0.00000 0.04167 0.04182 -0.37222 D49 -0.88231 -0.00042 0.00000 0.01337 0.01356 -0.86875 D50 -2.21569 -0.00008 0.00000 0.01765 0.01779 -2.19790 D51 1.39098 -0.00037 0.00000 -0.00190 -0.00185 1.38913 D52 0.36960 0.00020 0.00000 0.02917 0.02902 0.39862 D53 -0.04959 0.00004 0.00000 0.03795 0.03786 -0.01173 D54 -0.02667 0.00002 0.00000 0.05729 0.05731 0.03065 D55 -0.49494 -0.00023 0.00000 0.02900 0.02905 -0.46589 D56 -1.82832 0.00011 0.00000 0.03328 0.03328 -1.79504 D57 1.77835 -0.00018 0.00000 0.01372 0.01364 1.79200 D58 0.83358 0.00045 0.00000 0.02376 0.02352 0.85710 D59 0.41439 0.00029 0.00000 0.03254 0.03236 0.44675 D60 0.43732 0.00027 0.00000 0.05188 0.05181 0.48912 D61 -0.03096 0.00002 0.00000 0.02359 0.02355 -0.00741 D62 -1.36434 0.00036 0.00000 0.02787 0.02778 -1.33656 D63 2.24233 0.00007 0.00000 0.00831 0.00814 2.25047 D64 0.29841 0.00024 0.00000 0.04643 0.04641 0.34482 D65 -0.12079 0.00007 0.00000 0.05521 0.05526 -0.06553 D66 -0.09786 0.00006 0.00000 0.07456 0.07470 -0.02315 D67 -0.56613 -0.00019 0.00000 0.04626 0.04645 -0.51969 D68 -1.89951 0.00015 0.00000 0.05054 0.05067 -1.84884 D69 1.70716 -0.00014 0.00000 0.03098 0.03104 1.73820 D70 -1.43132 0.00037 0.00000 0.03175 0.03169 -1.39963 D71 -1.85051 0.00020 0.00000 0.04052 0.04054 -1.80997 D72 -1.82758 0.00019 0.00000 0.05987 0.05998 -1.76760 D73 -2.29585 -0.00006 0.00000 0.03157 0.03172 -2.26413 D74 2.65395 0.00028 0.00000 0.03585 0.03595 2.68990 D75 -0.02256 -0.00001 0.00000 0.01630 0.01632 -0.00625 D76 2.17353 0.00008 0.00000 0.01320 0.01305 2.18658 D77 1.75434 -0.00009 0.00000 0.02198 0.02189 1.77623 D78 1.77727 -0.00011 0.00000 0.04132 0.04134 1.81861 D79 1.30899 -0.00036 0.00000 0.01303 0.01308 1.32208 D80 -0.02439 -0.00002 0.00000 0.01731 0.01731 -0.00708 D81 -2.70090 -0.00031 0.00000 -0.00225 -0.00233 -2.70323 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.062588 0.001800 NO RMS Displacement 0.013353 0.001200 NO Predicted change in Energy=-1.608046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242380 -0.697809 -0.318506 2 1 0 1.812036 -1.219686 -1.104107 3 6 0 0.390145 -1.415333 0.499089 4 1 0 0.119641 -1.050852 1.502018 5 1 0 0.275335 -2.498933 0.356767 6 6 0 1.242155 0.699733 -0.315228 7 1 0 1.812859 1.225673 -1.097353 8 6 0 0.387740 1.413144 0.503863 9 1 0 0.273333 2.497553 0.367343 10 1 0 0.114139 1.043659 1.504072 11 6 0 -1.468831 -0.690914 -0.217659 12 1 0 -1.338857 -1.246921 -1.157480 13 1 0 -1.994531 -1.234908 0.581201 14 6 0 -1.465752 0.691912 -0.225929 15 1 0 -1.994645 1.247788 0.562653 16 1 0 -1.327429 1.235891 -1.171575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101832 0.000000 3 C 1.381884 2.151810 0.000000 4 H 2.167830 3.112008 1.100857 0.000000 5 H 2.152955 2.476303 1.098921 1.852777 0.000000 6 C 1.397546 2.152037 2.421267 2.761697 3.408487 7 H 2.152169 2.445368 3.398183 3.847893 4.283822 8 C 2.421326 3.397937 2.828482 2.671978 3.916455 9 H 3.408780 4.283765 3.916846 3.728577 4.996498 10 H 2.761780 3.848140 2.670732 2.094519 3.727231 11 C 2.713095 3.439401 2.119977 2.368563 2.577017 12 H 2.769149 3.151463 2.400423 3.039505 2.542852 13 H 3.402284 4.162986 2.392901 2.313332 2.607762 14 C 3.045304 3.894779 2.900084 2.921729 3.681361 15 H 3.878159 4.832943 3.575399 3.261343 4.385558 16 H 3.327287 3.986308 3.573537 3.804117 4.342073 6 7 8 9 10 6 C 0.000000 7 H 1.101832 0.000000 8 C 1.381988 2.151743 0.000000 9 H 2.153295 2.476520 1.098940 0.000000 10 H 2.168077 3.112264 1.100815 1.852378 0.000000 11 C 3.048420 3.900853 2.897329 3.680175 2.911854 12 H 3.340730 4.006326 3.580104 4.352623 3.800238 13 H 3.875895 4.834069 3.562777 4.372666 3.238834 14 C 2.709391 3.434177 2.118539 2.576185 2.369111 15 H 3.398222 4.153696 2.388840 2.596879 2.318385 16 H 2.761079 3.141181 2.404229 2.553919 3.045351 11 12 13 14 15 11 C 0.000000 12 H 1.099682 0.000000 13 H 1.100213 1.858243 0.000000 14 C 1.382854 2.154754 2.154925 0.000000 15 H 2.154979 3.100402 2.482766 1.100267 0.000000 16 H 2.154653 2.482879 3.101951 1.099679 1.858189 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 -1.255977 0.696601 -0.288226 2 1 0 -1.843576 1.217976 -1.060838 3 6 0 -0.386472 1.414923 0.510259 4 1 0 -0.093269 1.050598 1.506846 5 1 0 -0.276017 2.498664 0.365580 6 6 0 -1.254197 -0.700940 -0.285173 7 1 0 -1.841652 -1.227384 -1.054450 8 6 0 -0.380960 -1.413550 0.514537 9 1 0 -0.268477 -2.497819 0.375329 10 1 0 -0.085499 -1.043906 1.508449 11 6 0 1.456815 0.692579 -0.247905 12 1 0 1.305311 1.248572 -1.184505 13 1 0 1.999633 1.237026 0.539111 14 6 0 1.455020 -0.690249 -0.256321 15 1 0 2.001967 -1.245666 0.520176 16 1 0 1.296206 -1.234249 -1.198730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761705 3.8583552 2.4542582 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986429703 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111656754376 A.U. after 13 cycles Convg = 0.7606D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.26D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.12D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.42D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.93D-07 Max=3.04D-06 LinEq1: Iter= 8 NonCon= 15 RMS=6.07D-08 Max=6.65D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=1.13D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000076770 0.000075857 0.000048922 2 1 0.000017310 -0.000012644 0.000019212 3 6 0.000018319 0.000031444 0.000025382 4 1 0.000020774 -0.000032669 -0.000064005 5 1 -0.000013490 0.000029616 0.000030349 6 6 -0.000095576 -0.000011657 0.000042544 7 1 0.000014308 -0.000002617 0.000011124 8 6 0.000062786 -0.000028571 -0.000067876 9 1 0.000015142 -0.000038237 -0.000031312 10 1 0.000022075 -0.000005613 -0.000033188 11 6 0.000041214 -0.000103122 -0.000120051 12 1 0.000026784 0.000015184 0.000023832 13 1 -0.000010372 0.000006043 -0.000025655 14 6 -0.000062106 0.000088212 0.000098353 15 1 0.000031884 -0.000000108 0.000014504 16 1 -0.000012283 -0.000011118 0.000027865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120051 RMS 0.000046129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089878 RMS 0.000014930 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.04359 0.00069 0.00515 0.00641 0.00649 Eigenvalues --- 0.00712 0.00931 0.01155 0.01215 0.01283 Eigenvalues --- 0.01380 0.01529 0.01561 0.01947 0.02058 Eigenvalues --- 0.02174 0.02212 0.02518 0.02989 0.03752 Eigenvalues --- 0.04012 0.04581 0.04680 0.05094 0.06795 Eigenvalues --- 0.06950 0.08291 0.09811 0.23984 0.24256 Eigenvalues --- 0.27967 0.28040 0.28143 0.28869 0.29733 Eigenvalues --- 0.30069 0.35054 0.35844 0.36889 0.47920 Eigenvalues --- 0.48037 0.68951 Eigenvectors required to have negative eigenvalues: R17 R7 R20 R11 D5 1 0.34008 0.33934 0.20166 0.20122 0.17515 D29 R9 R18 R19 R8 1 -0.17513 0.16157 0.16054 0.15511 0.15349 RFO step: Lambda0=5.604783651D-11 Lambda=-4.17641794D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00377092 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00001364 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R2 2.61138 -0.00004 0.00000 -0.00005 -0.00003 2.61136 R3 2.64098 -0.00006 0.00000 -0.00013 -0.00012 2.64086 R4 5.12701 -0.00002 0.00000 -0.00331 -0.00333 5.12368 R5 2.08032 -0.00006 0.00000 -0.00017 -0.00016 2.08016 R6 2.07666 -0.00001 0.00000 -0.00007 -0.00006 2.07660 R7 4.00618 0.00000 0.00000 -0.00134 -0.00135 4.00482 R8 4.53614 0.00000 0.00000 0.00320 0.00320 4.53935 R9 4.52193 0.00000 0.00000 -0.00388 -0.00387 4.51806 R10 4.47594 -0.00001 0.00000 0.00035 0.00034 4.47628 R11 4.86986 -0.00002 0.00000 -0.00096 -0.00096 4.86889 R12 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R13 2.61158 -0.00009 0.00000 -0.00024 -0.00022 2.61136 R14 5.12001 -0.00003 0.00000 0.00362 0.00360 5.12361 R15 2.07670 -0.00002 0.00000 -0.00010 -0.00009 2.07660 R16 2.08024 -0.00001 0.00000 -0.00009 -0.00008 2.08016 R17 4.00346 0.00000 0.00000 0.00135 0.00134 4.00480 R18 4.51425 0.00001 0.00000 0.00371 0.00371 4.51797 R19 4.54334 -0.00001 0.00000 -0.00391 -0.00390 4.53943 R20 4.86828 -0.00002 0.00000 0.00060 0.00060 4.86888 R21 4.47697 -0.00001 0.00000 -0.00068 -0.00068 4.47629 R22 2.07810 -0.00002 0.00000 -0.00009 -0.00008 2.07802 R23 2.07910 -0.00002 0.00000 0.00001 0.00001 2.07912 R24 2.61322 0.00005 0.00000 0.00011 0.00010 2.61332 R25 2.07920 -0.00001 0.00000 -0.00009 -0.00009 2.07912 R26 2.07809 -0.00002 0.00000 -0.00008 -0.00007 2.07802 A1 2.08836 -0.00001 0.00000 -0.00015 -0.00015 2.08821 A2 2.06621 -0.00001 0.00000 0.00013 0.00014 2.06635 A3 2.14642 0.00000 0.00000 -0.00066 -0.00065 2.14576 A4 2.11501 0.00002 0.00000 0.00005 0.00005 2.11506 A5 1.56801 0.00001 0.00000 0.00011 0.00010 1.56811 A6 2.11607 0.00000 0.00000 0.00008 0.00009 2.11616 A7 2.09417 0.00001 0.00000 0.00021 0.00021 2.09438 A8 1.57028 0.00001 0.00000 -0.00461 -0.00460 1.56567 A9 2.20900 0.00000 0.00000 -0.00004 -0.00007 2.20893 A10 2.00291 -0.00001 0.00000 -0.00026 -0.00027 2.00264 A11 2.01364 0.00000 0.00000 0.00144 0.00142 2.01506 A12 1.26495 0.00001 0.00000 0.00386 0.00387 1.26882 A13 1.47520 0.00000 0.00000 0.00355 0.00356 1.47876 A14 1.54547 0.00000 0.00000 -0.00359 -0.00358 1.54189 A15 0.79621 -0.00001 0.00000 0.00004 0.00004 0.79625 A16 2.06642 0.00000 0.00000 -0.00007 -0.00007 2.06635 A17 2.11497 0.00001 0.00000 0.00010 0.00009 2.11506 A18 1.56815 0.00001 0.00000 -0.00003 -0.00004 1.56811 A19 2.08810 0.00000 0.00000 0.00011 0.00011 2.08821 A20 2.14415 0.00000 0.00000 0.00159 0.00159 2.14574 A21 2.09455 0.00000 0.00000 -0.00016 -0.00016 2.09438 A22 2.11638 -0.00001 0.00000 -0.00023 -0.00022 2.11616 A23 2.20860 0.00001 0.00000 0.00035 0.00032 2.20892 A24 1.56077 0.00002 0.00000 0.00480 0.00481 1.56557 A25 2.00227 0.00000 0.00000 0.00038 0.00037 2.00264 A26 1.53833 0.00000 0.00000 0.00348 0.00349 1.54181 A27 1.48259 0.00000 0.00000 -0.00376 -0.00375 1.47884 A28 1.27294 0.00000 0.00000 -0.00405 -0.00404 1.26890 A29 2.01654 -0.00001 0.00000 -0.00143 -0.00145 2.01509 A30 0.79621 -0.00001 0.00000 0.00004 0.00004 0.79625 A31 0.87163 -0.00002 0.00000 0.00038 0.00039 0.87202 A32 0.83680 0.00000 0.00000 0.00044 0.00045 0.83724 A33 1.41905 0.00001 0.00000 -0.00229 -0.00228 1.41677 A34 2.09811 0.00000 0.00000 -0.00041 -0.00042 2.09769 A35 1.57089 -0.00002 0.00000 0.00257 0.00257 1.57346 A36 1.91960 -0.00002 0.00000 -0.00072 -0.00075 1.91885 A37 0.76359 -0.00001 0.00000 -0.00003 -0.00003 0.76356 A38 2.05375 -0.00001 0.00000 0.00333 0.00332 2.05707 A39 1.28506 0.00001 0.00000 0.00202 0.00203 1.28709 A40 1.72623 -0.00001 0.00000 -0.00456 -0.00457 1.72166 A41 1.32408 0.00001 0.00000 0.00523 0.00524 1.32932 A42 1.38436 0.00000 0.00000 -0.00471 -0.00469 1.37967 A43 2.34816 -0.00002 0.00000 -0.00018 -0.00023 2.34794 A44 2.01199 0.00000 0.00000 0.00000 -0.00001 2.01199 A45 2.09465 0.00000 0.00000 -0.00010 -0.00009 2.09456 A46 2.09421 0.00001 0.00000 0.00002 0.00003 2.09424 A47 0.83776 -0.00002 0.00000 -0.00052 -0.00051 0.83725 A48 0.87256 -0.00002 0.00000 -0.00055 -0.00054 0.87203 A49 1.57611 -0.00001 0.00000 -0.00259 -0.00260 1.57351 A50 2.09739 -0.00001 0.00000 0.00029 0.00028 2.09768 A51 1.41468 0.00001 0.00000 0.00204 0.00205 1.41673 A52 1.91805 -0.00002 0.00000 0.00080 0.00078 1.91883 A53 0.76352 0.00000 0.00000 0.00004 0.00004 0.76356 A54 2.34761 -0.00002 0.00000 0.00037 0.00032 2.34793 A55 1.37488 0.00001 0.00000 0.00467 0.00468 1.37956 A56 1.33503 0.00000 0.00000 -0.00560 -0.00559 1.32944 A57 1.71690 -0.00001 0.00000 0.00466 0.00465 1.72155 A58 1.28927 0.00001 0.00000 -0.00215 -0.00214 1.28713 A59 2.06079 0.00000 0.00000 -0.00363 -0.00364 2.05715 A60 2.09422 0.00001 0.00000 0.00001 0.00002 2.09424 A61 2.09449 0.00000 0.00000 0.00006 0.00007 2.09456 A62 2.01183 0.00000 0.00000 0.00016 0.00016 2.01199 D1 2.71630 -0.00001 0.00000 0.00020 0.00020 2.71651 D2 -0.01141 0.00000 0.00000 0.00018 0.00017 -0.01124 D3 -1.47148 -0.00001 0.00000 -0.00124 -0.00125 -1.47273 D4 -1.98461 0.00000 0.00000 0.00560 0.00561 -1.97900 D5 -0.60462 0.00000 0.00000 0.00043 0.00043 -0.60420 D6 2.95085 0.00001 0.00000 0.00041 0.00040 2.95124 D7 1.49078 0.00000 0.00000 -0.00101 -0.00103 1.48975 D8 0.97765 0.00001 0.00000 0.00583 0.00583 0.98348 D9 -0.00163 0.00000 0.00000 0.00162 0.00162 -0.00002 D10 2.96219 0.00001 0.00000 0.00245 0.00245 2.96464 D11 2.23183 0.00000 0.00000 0.00349 0.00349 2.23532 D12 -2.96610 -0.00001 0.00000 0.00142 0.00142 -2.96468 D13 -0.00228 0.00000 0.00000 0.00225 0.00225 -0.00002 D14 -0.73264 -0.00001 0.00000 0.00329 0.00330 -0.72934 D15 -2.23766 0.00000 0.00000 0.00228 0.00228 -2.23538 D16 0.72617 0.00001 0.00000 0.00312 0.00311 0.72928 D17 -0.00420 0.00000 0.00000 0.00416 0.00416 -0.00004 D18 2.34590 -0.00001 0.00000 0.00019 0.00018 2.34608 D19 1.31322 0.00000 0.00000 0.00063 0.00063 1.31385 D20 -0.06153 0.00000 0.00000 -0.00846 -0.00846 -0.06999 D21 1.93264 0.00000 0.00000 -0.00980 -0.00980 1.92284 D22 -2.16290 0.00000 0.00000 -0.00811 -0.00811 -2.17100 D23 -1.76616 -0.00001 0.00000 0.00015 0.00015 -1.76601 D24 -2.79884 0.00000 0.00000 0.00060 0.00060 -2.79824 D25 2.10960 0.00000 0.00000 -0.00849 -0.00849 2.10110 D26 -2.17941 0.00000 0.00000 -0.00984 -0.00984 -2.18925 D27 0.00823 0.00000 0.00000 -0.00814 -0.00814 0.00009 D28 -2.95188 -0.00001 0.00000 0.00061 0.00062 -2.95126 D29 0.60359 0.00000 0.00000 0.00058 0.00059 0.60418 D30 -0.98980 -0.00001 0.00000 0.00618 0.00618 -0.98362 D31 -1.48882 0.00000 0.00000 -0.00093 -0.00091 -1.48973 D32 0.00977 0.00000 0.00000 0.00144 0.00145 0.01122 D33 -2.71794 0.00001 0.00000 0.00141 0.00141 -2.71653 D34 1.97186 0.00001 0.00000 0.00701 0.00700 1.97886 D35 1.47283 0.00001 0.00000 -0.00010 -0.00009 1.47274 D36 2.79738 0.00001 0.00000 0.00084 0.00084 2.79822 D37 1.76573 -0.00001 0.00000 0.00026 0.00026 1.76600 D38 0.00824 0.00000 0.00000 -0.00816 -0.00816 0.00009 D39 2.19934 0.00000 0.00000 -0.00988 -0.00988 2.18946 D40 -2.09241 0.00000 0.00000 -0.00851 -0.00851 -2.10092 D41 -1.31530 0.00001 0.00000 0.00142 0.00142 -1.31388 D42 -2.34695 -0.00001 0.00000 0.00084 0.00084 -2.34610 D43 2.17875 0.00000 0.00000 -0.00758 -0.00758 2.17117 D44 -1.91334 0.00000 0.00000 -0.00930 -0.00930 -1.92264 D45 0.07809 0.00000 0.00000 -0.00793 -0.00793 0.07016 D46 -0.00425 0.00000 0.00000 0.00420 0.00420 -0.00004 D47 -0.41459 0.00002 0.00000 0.00797 0.00797 -0.40662 D48 -0.37222 0.00003 0.00000 0.01367 0.01368 -0.35854 D49 -0.86875 0.00002 0.00000 0.00580 0.00582 -0.86293 D50 -2.19790 0.00002 0.00000 0.00568 0.00570 -2.19221 D51 1.38913 0.00001 0.00000 0.00505 0.00505 1.39418 D52 0.39862 -0.00001 0.00000 0.00784 0.00783 0.40645 D53 -0.01173 0.00001 0.00000 0.01161 0.01161 -0.00012 D54 0.03065 0.00002 0.00000 0.01731 0.01731 0.04796 D55 -0.46589 0.00001 0.00000 0.00944 0.00945 -0.45644 D56 -1.79504 0.00001 0.00000 0.00932 0.00933 -1.78571 D57 1.79200 0.00000 0.00000 0.00869 0.00868 1.80068 D58 0.85710 -0.00002 0.00000 0.00573 0.00571 0.86281 D59 0.44675 0.00000 0.00000 0.00950 0.00949 0.45623 D60 0.48912 0.00001 0.00000 0.01520 0.01519 0.50432 D61 -0.00741 0.00000 0.00000 0.00733 0.00733 -0.00008 D62 -1.33656 0.00000 0.00000 0.00721 0.00721 -1.32935 D63 2.25047 -0.00001 0.00000 0.00658 0.00656 2.25704 D64 0.34482 0.00000 0.00000 0.01343 0.01343 0.35824 D65 -0.06553 0.00001 0.00000 0.01720 0.01720 -0.04833 D66 -0.02315 0.00002 0.00000 0.02291 0.02291 -0.00025 D67 -0.51969 0.00002 0.00000 0.01503 0.01504 -0.50464 D68 -1.84884 0.00001 0.00000 0.01492 0.01492 -1.83392 D69 1.73820 0.00000 0.00000 0.01428 0.01428 1.75247 D70 -1.39963 0.00000 0.00000 0.00534 0.00533 -1.39429 D71 -1.80997 0.00002 0.00000 0.00910 0.00910 -1.80087 D72 -1.76760 0.00002 0.00000 0.01481 0.01481 -1.75279 D73 -2.26413 0.00002 0.00000 0.00693 0.00695 -2.25718 D74 2.68990 0.00002 0.00000 0.00682 0.00683 2.69673 D75 -0.00625 0.00000 0.00000 0.00618 0.00618 -0.00006 D76 2.18658 -0.00001 0.00000 0.00553 0.00552 2.19210 D77 1.77623 0.00001 0.00000 0.00930 0.00929 1.78552 D78 1.81861 0.00001 0.00000 0.01500 0.01500 1.83361 D79 1.32208 0.00001 0.00000 0.00713 0.00714 1.32921 D80 -0.00708 0.00001 0.00000 0.00701 0.00701 -0.00007 D81 -2.70323 0.00000 0.00000 0.00638 0.00637 -2.69686 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.017615 0.001800 NO RMS Displacement 0.003771 0.001200 NO Predicted change in Energy=-2.100321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242150 -0.698834 -0.316917 2 1 0 1.812717 -1.222814 -1.100469 3 6 0 0.388822 -1.414296 0.501320 4 1 0 0.116867 -1.047366 1.502870 5 1 0 0.274099 -2.498237 0.361780 6 6 0 1.242249 0.698648 -0.316904 7 1 0 1.812903 1.222563 -1.100436 8 6 0 0.389004 1.414212 0.501330 9 1 0 0.274444 2.498174 0.361824 10 1 0 0.116963 1.047290 1.502861 11 6 0 -1.467501 -0.691354 -0.221653 12 1 0 -1.333353 -1.241418 -1.164333 13 1 0 -1.994702 -1.241202 0.572205 14 6 0 -1.467369 0.691556 -0.221762 15 1 0 -1.994518 1.241632 0.571975 16 1 0 -1.333055 1.241444 -1.164520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.381870 2.151713 0.000000 4 H 2.167801 3.111923 1.100773 0.000000 5 H 2.153045 2.476333 1.098891 1.852521 0.000000 6 C 1.397482 2.152074 2.421231 2.761635 3.408519 7 H 2.152075 2.445377 3.398036 3.847898 4.283731 8 C 2.421229 3.398032 2.828507 2.671424 3.916623 9 H 3.408520 4.283729 3.916627 3.727958 4.996411 10 H 2.761627 3.847893 2.671403 2.094656 3.727937 11 C 2.711335 3.437237 2.119262 2.368743 2.576507 12 H 2.765090 3.146773 2.402118 3.042164 2.548041 13 H 3.400281 4.158680 2.390852 2.315693 2.602282 14 C 3.046922 3.898193 2.898776 2.916849 3.680762 15 H 3.877055 4.833798 3.569209 3.250234 4.379203 16 H 3.333885 3.996567 3.576707 3.802091 4.347154 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381870 2.151714 0.000000 9 H 2.153048 2.476337 1.098891 0.000000 10 H 2.167802 3.111927 1.100773 1.852520 0.000000 11 C 3.046953 3.898255 2.898745 3.680749 2.916737 12 H 3.334024 3.996775 3.576774 4.347265 3.802041 13 H 3.877033 4.833811 3.569076 4.379067 3.249991 14 C 2.711298 3.437183 2.119249 2.576501 2.368750 15 H 3.400235 4.158579 2.390805 2.602163 2.315743 16 H 2.765009 3.146668 2.402164 2.548167 3.042231 11 12 13 14 15 11 C 0.000000 12 H 1.099641 0.000000 13 H 1.100221 1.858211 0.000000 14 C 1.382910 2.154713 2.154998 0.000000 15 H 2.155000 3.101200 2.482835 1.100221 0.000000 16 H 2.154711 2.482861 3.101213 1.099641 1.858211 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 -1.255099 0.698717 -0.286666 2 1 0 -1.843096 1.222637 -1.057264 3 6 0 -0.383742 1.414262 0.512269 4 1 0 -0.089418 1.047368 1.507489 5 1 0 -0.272260 2.498211 0.370185 6 6 0 -1.255079 -0.698765 -0.286634 7 1 0 -1.843074 -1.222739 -1.057199 8 6 0 -0.383683 -1.414246 0.512316 9 1 0 -0.272181 -2.498201 0.370294 10 1 0 -0.089337 -1.047288 1.507506 11 6 0 1.456005 0.691467 -0.252041 12 1 0 1.300756 1.241507 -1.191490 13 1 0 2.000787 1.241371 0.529819 14 6 0 1.455989 -0.691442 -0.252131 15 1 0 2.000808 -1.241464 0.529621 16 1 0 1.300665 -1.241354 -1.191642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763983 3.8583279 2.4541368 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994232560 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654645532 A.U. after 11 cycles Convg = 0.2467D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000005596 0.000003494 0.000006071 2 1 -0.000000274 0.000000110 0.000000985 3 6 0.000001003 0.000003347 -0.000002862 4 1 0.000002635 -0.000001156 -0.000004846 5 1 0.000001062 0.000003396 0.000000560 6 6 -0.000005596 -0.000003824 0.000006045 7 1 -0.000000306 -0.000000114 0.000000973 8 6 0.000001215 -0.000003045 -0.000003338 9 1 0.000001102 -0.000003409 0.000000122 10 1 0.000002673 0.000001330 -0.000004974 11 6 0.000002025 -0.000010426 -0.000001530 12 1 -0.000000833 0.000002122 0.000002296 13 1 0.000000104 0.000001006 -0.000001613 14 6 0.000001566 0.000010307 0.000001219 15 1 0.000000246 -0.000001195 -0.000001474 16 1 -0.000001024 -0.000001942 0.000002367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010426 RMS 0.000003391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006466 RMS 0.000001348 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.04359 0.00069 0.00515 0.00641 0.00649 Eigenvalues --- 0.00712 0.00931 0.01155 0.01215 0.01283 Eigenvalues --- 0.01380 0.01529 0.01561 0.01947 0.02058 Eigenvalues --- 0.02174 0.02212 0.02517 0.02988 0.03752 Eigenvalues --- 0.04012 0.04581 0.04680 0.05094 0.06794 Eigenvalues --- 0.06950 0.08290 0.09811 0.23991 0.24261 Eigenvalues --- 0.27975 0.28047 0.28146 0.28874 0.29737 Eigenvalues --- 0.30072 0.35054 0.35843 0.36901 0.47946 Eigenvalues --- 0.48028 0.68955 Eigenvectors required to have negative eigenvalues: R17 R7 R20 R11 D5 1 0.33970 0.33969 0.20144 0.20144 0.17517 D29 R9 R18 R19 R8 1 -0.17517 0.16107 0.16106 0.15427 0.15426 RFO step: Lambda0=5.492552940D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.61136 -0.00001 0.00000 -0.00002 -0.00002 2.61134 R3 2.64086 -0.00001 0.00000 -0.00001 -0.00001 2.64085 R4 5.12368 0.00000 0.00000 -0.00002 -0.00002 5.12366 R5 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R6 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R7 4.00482 0.00000 0.00000 0.00001 0.00001 4.00483 R8 4.53935 0.00000 0.00000 0.00006 0.00006 4.53940 R9 4.51806 0.00000 0.00000 -0.00003 -0.00003 4.51803 R10 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R11 4.86889 0.00000 0.00000 0.00001 0.00001 4.86891 R12 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R13 2.61136 -0.00001 0.00000 -0.00002 -0.00002 2.61134 R14 5.12361 0.00000 0.00000 0.00005 0.00005 5.12366 R15 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R16 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R17 4.00480 0.00000 0.00000 0.00003 0.00003 4.00483 R18 4.51797 0.00000 0.00000 0.00006 0.00006 4.51803 R19 4.53943 0.00000 0.00000 -0.00003 -0.00003 4.53940 R20 4.86888 0.00000 0.00000 0.00003 0.00003 4.86891 R21 4.47629 0.00000 0.00000 -0.00001 -0.00001 4.47628 R22 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R23 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R24 2.61332 0.00000 0.00000 0.00001 0.00001 2.61333 R25 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R26 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.08821 0.00000 0.00000 0.00000 0.00000 2.08820 A2 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A3 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A4 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A5 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A6 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A7 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A8 1.56567 0.00000 0.00000 -0.00004 -0.00004 1.56563 A9 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A10 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A11 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A12 1.26882 0.00000 0.00000 0.00004 0.00004 1.26885 A13 1.47876 0.00000 0.00000 0.00005 0.00005 1.47880 A14 1.54189 0.00000 0.00000 -0.00003 -0.00003 1.54186 A15 0.79625 0.00000 0.00000 0.00000 0.00000 0.79624 A16 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A17 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A18 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A19 2.08821 0.00000 0.00000 0.00000 0.00000 2.08820 A20 2.14574 0.00000 0.00000 0.00002 0.00002 2.14576 A21 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A22 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A23 2.20892 0.00000 0.00000 0.00000 0.00000 2.20893 A24 1.56557 0.00000 0.00000 0.00006 0.00006 1.56563 A25 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A26 1.54181 0.00000 0.00000 0.00005 0.00005 1.54186 A27 1.47884 0.00000 0.00000 -0.00003 -0.00003 1.47880 A28 1.26890 0.00000 0.00000 -0.00005 -0.00005 1.26885 A29 2.01509 0.00000 0.00000 -0.00002 -0.00002 2.01506 A30 0.79625 0.00000 0.00000 0.00000 0.00000 0.79624 A31 0.87202 0.00000 0.00000 -0.00001 -0.00001 0.87201 A32 0.83724 0.00000 0.00000 0.00000 0.00000 0.83724 A33 1.41677 0.00000 0.00000 -0.00002 -0.00002 1.41675 A34 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A35 1.57346 0.00000 0.00000 0.00002 0.00002 1.57348 A36 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A37 0.76356 0.00000 0.00000 -0.00001 -0.00001 0.76355 A38 2.05707 0.00000 0.00000 0.00004 0.00004 2.05711 A39 1.28709 0.00000 0.00000 0.00002 0.00002 1.28711 A40 1.72166 0.00000 0.00000 -0.00005 -0.00005 1.72161 A41 1.32932 0.00000 0.00000 0.00006 0.00006 1.32938 A42 1.37967 0.00000 0.00000 -0.00005 -0.00005 1.37962 A43 2.34794 0.00000 0.00000 -0.00001 -0.00001 2.34793 A44 2.01199 0.00000 0.00000 0.00001 0.00001 2.01199 A45 2.09456 0.00000 0.00000 -0.00001 -0.00001 2.09455 A46 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A47 0.83725 0.00000 0.00000 -0.00001 -0.00001 0.83724 A48 0.87203 0.00000 0.00000 -0.00001 -0.00001 0.87201 A49 1.57351 0.00000 0.00000 -0.00003 -0.00003 1.57348 A50 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A51 1.41673 0.00000 0.00000 0.00003 0.00003 1.41675 A52 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A53 0.76356 0.00000 0.00000 0.00000 0.00000 0.76355 A54 2.34793 0.00000 0.00000 0.00000 0.00000 2.34793 A55 1.37956 0.00000 0.00000 0.00006 0.00006 1.37962 A56 1.32944 0.00000 0.00000 -0.00006 -0.00006 1.32938 A57 1.72155 0.00000 0.00000 0.00005 0.00005 1.72161 A58 1.28713 0.00000 0.00000 -0.00002 -0.00002 1.28711 A59 2.05715 0.00000 0.00000 -0.00004 -0.00004 2.05711 A60 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A61 2.09456 0.00000 0.00000 0.00000 0.00000 2.09455 A62 2.01199 0.00000 0.00000 0.00001 0.00001 2.01199 D1 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 D2 -0.01124 0.00000 0.00000 0.00001 0.00001 -0.01123 D3 -1.47273 0.00000 0.00000 -0.00002 -0.00002 -1.47275 D4 -1.97900 0.00000 0.00000 0.00005 0.00005 -1.97895 D5 -0.60420 0.00000 0.00000 0.00001 0.00001 -0.60419 D6 2.95124 0.00000 0.00000 0.00001 0.00001 2.95126 D7 1.48975 0.00000 0.00000 -0.00002 -0.00002 1.48973 D8 0.98348 0.00000 0.00000 0.00005 0.00005 0.98353 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 2.96464 0.00000 0.00000 0.00002 0.00002 2.96467 D11 2.23532 0.00000 0.00000 0.00004 0.00004 2.23536 D12 -2.96468 0.00000 0.00000 0.00001 0.00001 -2.96467 D13 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D14 -0.72934 0.00000 0.00000 0.00004 0.00004 -0.72931 D15 -2.23538 0.00000 0.00000 0.00002 0.00002 -2.23536 D16 0.72928 0.00000 0.00000 0.00003 0.00003 0.72931 D17 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D18 2.34608 0.00000 0.00000 0.00000 0.00000 2.34609 D19 1.31385 0.00000 0.00000 0.00001 0.00001 1.31386 D20 -0.06999 0.00000 0.00000 -0.00009 -0.00009 -0.07008 D21 1.92284 0.00000 0.00000 -0.00010 -0.00010 1.92275 D22 -2.17100 0.00000 0.00000 -0.00008 -0.00008 -2.17109 D23 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76601 D24 -2.79824 0.00000 0.00000 0.00000 0.00000 -2.79824 D25 2.10110 0.00000 0.00000 -0.00010 -0.00010 2.10101 D26 -2.18925 0.00000 0.00000 -0.00010 -0.00010 -2.18935 D27 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D28 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D29 0.60418 0.00000 0.00000 0.00001 0.00001 0.60419 D30 -0.98362 0.00000 0.00000 0.00008 0.00008 -0.98353 D31 -1.48973 0.00000 0.00000 0.00000 0.00000 -1.48973 D32 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D33 -2.71653 0.00000 0.00000 0.00002 0.00002 -2.71651 D34 1.97886 0.00000 0.00000 0.00009 0.00009 1.97895 D35 1.47274 0.00000 0.00000 0.00001 0.00001 1.47275 D36 2.79822 0.00000 0.00000 0.00002 0.00002 2.79824 D37 1.76600 0.00000 0.00000 0.00001 0.00001 1.76601 D38 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D39 2.18946 0.00000 0.00000 -0.00011 -0.00011 2.18935 D40 -2.10092 0.00000 0.00000 -0.00009 -0.00009 -2.10101 D41 -1.31388 0.00000 0.00000 0.00002 0.00002 -1.31386 D42 -2.34610 0.00000 0.00000 0.00001 0.00001 -2.34609 D43 2.17117 0.00000 0.00000 -0.00008 -0.00008 2.17109 D44 -1.92264 0.00000 0.00000 -0.00010 -0.00010 -1.92275 D45 0.07016 0.00000 0.00000 -0.00008 -0.00008 0.07008 D46 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D47 -0.40662 0.00000 0.00000 0.00009 0.00009 -0.40653 D48 -0.35854 0.00000 0.00000 0.00016 0.00016 -0.35838 D49 -0.86293 0.00000 0.00000 0.00007 0.00007 -0.86286 D50 -2.19221 0.00000 0.00000 0.00006 0.00006 -2.19215 D51 1.39418 0.00000 0.00000 0.00006 0.00006 1.39424 D52 0.40645 0.00000 0.00000 0.00008 0.00008 0.40653 D53 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D54 0.04796 0.00000 0.00000 0.00019 0.00019 0.04815 D55 -0.45644 0.00000 0.00000 0.00010 0.00010 -0.45633 D56 -1.78571 0.00000 0.00000 0.00009 0.00009 -1.78562 D57 1.80068 0.00000 0.00000 0.00009 0.00009 1.80077 D58 0.86281 0.00000 0.00000 0.00005 0.00005 0.86286 D59 0.45623 0.00000 0.00000 0.00010 0.00010 0.45633 D60 0.50432 0.00000 0.00000 0.00016 0.00016 0.50448 D61 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D62 -1.32935 0.00000 0.00000 0.00007 0.00007 -1.32929 D63 2.25704 0.00000 0.00000 0.00007 0.00007 2.25710 D64 0.35824 0.00000 0.00000 0.00013 0.00013 0.35838 D65 -0.04833 0.00000 0.00000 0.00018 0.00018 -0.04815 D66 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D67 -0.50464 0.00000 0.00000 0.00016 0.00016 -0.50448 D68 -1.83392 0.00000 0.00000 0.00015 0.00015 -1.83377 D69 1.75247 0.00000 0.00000 0.00015 0.00015 1.75262 D70 -1.39429 0.00000 0.00000 0.00005 0.00005 -1.39424 D71 -1.80087 0.00000 0.00000 0.00010 0.00010 -1.80077 D72 -1.75279 0.00000 0.00000 0.00016 0.00016 -1.75262 D73 -2.25718 0.00000 0.00000 0.00008 0.00008 -2.25710 D74 2.69673 0.00000 0.00000 0.00007 0.00007 2.69679 D75 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D76 2.19210 0.00000 0.00000 0.00005 0.00005 2.19215 D77 1.78552 0.00000 0.00000 0.00010 0.00010 1.78562 D78 1.83361 0.00000 0.00000 0.00016 0.00016 1.83377 D79 1.32921 0.00000 0.00000 0.00008 0.00008 1.32929 D80 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D81 -2.69686 0.00000 0.00000 0.00007 0.00007 -2.69679 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-6.427583D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3819 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3975 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7113 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1008 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R7 R(3,11) 2.1193 -DE/DX = 0.0 ! ! R8 R(3,12) 2.4021 -DE/DX = 0.0 ! ! R9 R(3,13) 2.3909 -DE/DX = 0.0 ! ! R10 R(4,11) 2.3687 -DE/DX = 0.0 ! ! R11 R(5,11) 2.5765 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R14 R(6,14) 2.7113 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R17 R(8,14) 2.1192 -DE/DX = 0.0 ! ! R18 R(8,15) 2.3908 -DE/DX = 0.0 ! ! R19 R(8,16) 2.4022 -DE/DX = 0.0 ! ! R20 R(9,14) 2.5765 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3688 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R23 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R25 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6453 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3931 -DE/DX = 0.0 ! ! A3 A(2,1,11) 122.9431 -DE/DX = 0.0 ! ! A4 A(3,1,6) 121.184 -DE/DX = 0.0 ! ! A5 A(6,1,11) 89.846 -DE/DX = 0.0 ! ! A6 A(1,3,4) 121.2469 -DE/DX = 0.0 ! ! A7 A(1,3,5) 119.999 -DE/DX = 0.0 ! ! A8 A(1,3,12) 89.7065 -DE/DX = 0.0 ! ! A9 A(1,3,13) 126.5622 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.7429 -DE/DX = 0.0 ! ! A11 A(4,3,12) 115.4543 -DE/DX = 0.0 ! ! A12 A(4,3,13) 72.6978 -DE/DX = 0.0 ! ! A13 A(5,3,12) 84.7266 -DE/DX = 0.0 ! ! A14 A(5,3,13) 88.3438 -DE/DX = 0.0 ! ! A15 A(12,3,13) 45.6216 -DE/DX = 0.0 ! ! A16 A(1,6,7) 118.3932 -DE/DX = 0.0 ! ! A17 A(1,6,8) 121.1837 -DE/DX = 0.0 ! ! A18 A(1,6,14) 89.8461 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6454 -DE/DX = 0.0 ! ! A20 A(7,6,14) 122.9417 -DE/DX = 0.0 ! ! A21 A(6,8,9) 119.9992 -DE/DX = 0.0 ! ! A22 A(6,8,10) 121.2469 -DE/DX = 0.0 ! ! A23 A(6,8,15) 126.5621 -DE/DX = 0.0 ! ! A24 A(6,8,16) 89.7007 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7428 -DE/DX = 0.0 ! ! A26 A(9,8,15) 88.3395 -DE/DX = 0.0 ! ! A27 A(9,8,16) 84.7312 -DE/DX = 0.0 ! ! A28 A(10,8,15) 72.7027 -DE/DX = 0.0 ! ! A29 A(10,8,16) 115.4559 -DE/DX = 0.0 ! ! A30 A(15,8,16) 45.6215 -DE/DX = 0.0 ! ! A31 A(1,11,4) 49.9629 -DE/DX = 0.0 ! ! A32 A(1,11,5) 47.9706 -DE/DX = 0.0 ! ! A33 A(1,11,12) 81.175 -DE/DX = 0.0 ! ! A34 A(1,11,13) 120.1889 -DE/DX = 0.0 ! ! A35 A(1,11,14) 90.1525 -DE/DX = 0.0 ! ! A36 A(3,11,14) 109.9422 -DE/DX = 0.0 ! ! A37 A(4,11,5) 43.7486 -DE/DX = 0.0 ! ! A38 A(4,11,12) 117.8616 -DE/DX = 0.0 ! ! A39 A(4,11,13) 73.7448 -DE/DX = 0.0 ! ! A40 A(4,11,14) 98.6437 -DE/DX = 0.0 ! ! A41 A(5,11,12) 76.1641 -DE/DX = 0.0 ! ! A42 A(5,11,13) 79.0492 -DE/DX = 0.0 ! ! A43 A(5,11,14) 134.527 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2784 -DE/DX = 0.0 ! ! A45 A(12,11,14) 120.0094 -DE/DX = 0.0 ! ! A46 A(13,11,14) 119.991 -DE/DX = 0.0 ! ! A47 A(6,14,9) 47.9711 -DE/DX = 0.0 ! ! A48 A(6,14,10) 49.9634 -DE/DX = 0.0 ! ! A49 A(6,14,11) 90.1555 -DE/DX = 0.0 ! ! A50 A(6,14,15) 120.1881 -DE/DX = 0.0 ! ! A51 A(6,14,16) 81.1725 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.941 -DE/DX = 0.0 ! ! A53 A(9,14,10) 43.7486 -DE/DX = 0.0 ! ! A54 A(9,14,11) 134.5264 -DE/DX = 0.0 ! ! A55 A(9,14,15) 79.0431 -DE/DX = 0.0 ! ! A56 A(9,14,16) 76.1711 -DE/DX = 0.0 ! ! A57 A(10,14,11) 98.6376 -DE/DX = 0.0 ! ! A58 A(10,14,15) 73.7472 -DE/DX = 0.0 ! ! A59 A(10,14,16) 117.8661 -DE/DX = 0.0 ! ! A60 A(11,14,15) 119.9912 -DE/DX = 0.0 ! ! A61 A(11,14,16) 120.0093 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2783 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 155.6444 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.6438 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -84.3812 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -113.3883 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -34.6179 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 169.0938 -DE/DX = 0.0 ! ! D7 D(6,1,3,12) 85.3564 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) 56.3493 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -0.0009 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) 169.8614 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 128.0743 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -169.8636 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) -0.0012 -DE/DX = 0.0 ! ! D14 D(3,1,6,14) -41.7883 -DE/DX = 0.0 ! ! D15 D(11,1,6,7) -128.0778 -DE/DX = 0.0 ! ! D16 D(11,1,6,8) 41.7845 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) -0.0026 -DE/DX = 0.0 ! ! D18 D(2,1,11,4) 134.4208 -DE/DX = 0.0 ! ! D19 D(2,1,11,5) 75.2783 -DE/DX = 0.0 ! ! D20 D(2,1,11,12) -4.0101 -DE/DX = 0.0 ! ! D21 D(2,1,11,13) 110.1708 -DE/DX = 0.0 ! ! D22 D(2,1,11,14) -124.3894 -DE/DX = 0.0 ! ! D23 D(6,1,11,4) -101.1848 -DE/DX = 0.0 ! ! D24 D(6,1,11,5) -160.3273 -DE/DX = 0.0 ! ! D25 D(6,1,11,12) 120.3843 -DE/DX = 0.0 ! ! D26 D(6,1,11,13) -125.4348 -DE/DX = 0.0 ! ! D27 D(6,1,11,14) 0.005 -DE/DX = 0.0 ! ! D28 D(1,6,8,9) -169.0947 -DE/DX = 0.0 ! ! D29 D(1,6,8,10) 34.6169 -DE/DX = 0.0 ! ! D30 D(1,6,8,15) -56.357 -DE/DX = 0.0 ! ! D31 D(1,6,8,16) -85.3554 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 0.6426 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -155.6457 -DE/DX = 0.0 ! ! D34 D(7,6,8,15) 113.3803 -DE/DX = 0.0 ! ! D35 D(7,6,8,16) 84.382 -DE/DX = 0.0 ! ! D36 D(1,6,14,9) 160.3261 -DE/DX = 0.0 ! ! D37 D(1,6,14,10) 101.1842 -DE/DX = 0.0 ! ! D38 D(1,6,14,11) 0.005 -DE/DX = 0.0 ! ! D39 D(1,6,14,15) 125.4468 -DE/DX = 0.0 ! ! D40 D(1,6,14,16) -120.3739 -DE/DX = 0.0 ! ! D41 D(7,6,14,9) -75.2799 -DE/DX = 0.0 ! ! D42 D(7,6,14,10) -134.4218 -DE/DX = 0.0 ! ! D43 D(7,6,14,11) 124.399 -DE/DX = 0.0 ! ! D44 D(7,6,14,15) -110.1592 -DE/DX = 0.0 ! ! D45 D(7,6,14,16) 4.0201 -DE/DX = 0.0 ! ! D46 D(1,11,14,6) -0.0026 -DE/DX = 0.0 ! ! D47 D(1,11,14,8) -23.2976 -DE/DX = 0.0 ! ! D48 D(1,11,14,9) -20.5426 -DE/DX = 0.0 ! ! D49 D(1,11,14,10) -49.4423 -DE/DX = 0.0 ! ! D50 D(1,11,14,15) -125.6043 -DE/DX = 0.0 ! ! D51 D(1,11,14,16) 79.8809 -DE/DX = 0.0 ! ! D52 D(3,11,14,6) 23.2879 -DE/DX = 0.0 ! ! D53 D(3,11,14,8) -0.0072 -DE/DX = 0.0 ! ! D54 D(3,11,14,9) 2.7479 -DE/DX = 0.0 ! ! D55 D(3,11,14,10) -26.1519 -DE/DX = 0.0 ! ! D56 D(3,11,14,15) -102.3138 -DE/DX = 0.0 ! ! D57 D(3,11,14,16) 103.1713 -DE/DX = 0.0 ! ! D58 D(4,11,14,6) 49.4353 -DE/DX = 0.0 ! ! D59 D(4,11,14,8) 26.1403 -DE/DX = 0.0 ! ! D60 D(4,11,14,9) 28.8953 -DE/DX = 0.0 ! ! D61 D(4,11,14,10) -0.0044 -DE/DX = 0.0 ! ! D62 D(4,11,14,15) -76.1664 -DE/DX = 0.0 ! ! D63 D(4,11,14,16) 129.3188 -DE/DX = 0.0 ! ! D64 D(5,11,14,6) 20.5258 -DE/DX = 0.0 ! ! D65 D(5,11,14,8) -2.7692 -DE/DX = 0.0 ! ! D66 D(5,11,14,9) -0.0142 -DE/DX = 0.0 ! ! D67 D(5,11,14,10) -28.9139 -DE/DX = 0.0 ! ! D68 D(5,11,14,15) -105.0759 -DE/DX = 0.0 ! ! D69 D(5,11,14,16) 100.4093 -DE/DX = 0.0 ! ! D70 D(12,11,14,6) -79.8872 -DE/DX = 0.0 ! ! D71 D(12,11,14,8) -103.1822 -DE/DX = 0.0 ! ! D72 D(12,11,14,9) -100.4272 -DE/DX = 0.0 ! ! D73 D(12,11,14,10) -129.3269 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 154.5111 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -0.0037 -DE/DX = 0.0 ! ! D76 D(13,11,14,6) 125.5979 -DE/DX = 0.0 ! ! D77 D(13,11,14,8) 102.3029 -DE/DX = 0.0 ! ! D78 D(13,11,14,9) 105.0579 -DE/DX = 0.0 ! ! D79 D(13,11,14,10) 76.1581 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) -0.0038 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) -154.5186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242150 -0.698834 -0.316917 2 1 0 1.812717 -1.222814 -1.100469 3 6 0 0.388822 -1.414296 0.501320 4 1 0 0.116867 -1.047366 1.502870 5 1 0 0.274099 -2.498237 0.361780 6 6 0 1.242249 0.698648 -0.316904 7 1 0 1.812903 1.222563 -1.100436 8 6 0 0.389004 1.414212 0.501330 9 1 0 0.274444 2.498174 0.361824 10 1 0 0.116963 1.047290 1.502861 11 6 0 -1.467501 -0.691354 -0.221653 12 1 0 -1.333353 -1.241418 -1.164333 13 1 0 -1.994702 -1.241202 0.572205 14 6 0 -1.467369 0.691556 -0.221762 15 1 0 -1.994518 1.241632 0.571975 16 1 0 -1.333055 1.241444 -1.164520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.381870 2.151713 0.000000 4 H 2.167801 3.111923 1.100773 0.000000 5 H 2.153045 2.476333 1.098891 1.852521 0.000000 6 C 1.397482 2.152074 2.421231 2.761635 3.408519 7 H 2.152075 2.445377 3.398036 3.847898 4.283731 8 C 2.421229 3.398032 2.828507 2.671424 3.916623 9 H 3.408520 4.283729 3.916627 3.727958 4.996411 10 H 2.761627 3.847893 2.671403 2.094656 3.727937 11 C 2.711335 3.437237 2.119262 2.368743 2.576507 12 H 2.765090 3.146773 2.402118 3.042164 2.548041 13 H 3.400281 4.158680 2.390852 2.315693 2.602282 14 C 3.046922 3.898193 2.898776 2.916849 3.680762 15 H 3.877055 4.833798 3.569209 3.250234 4.379203 16 H 3.333885 3.996567 3.576707 3.802091 4.347154 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381870 2.151714 0.000000 9 H 2.153048 2.476337 1.098891 0.000000 10 H 2.167802 3.111927 1.100773 1.852520 0.000000 11 C 3.046953 3.898255 2.898745 3.680749 2.916737 12 H 3.334024 3.996775 3.576774 4.347265 3.802041 13 H 3.877033 4.833811 3.569076 4.379067 3.249991 14 C 2.711298 3.437183 2.119249 2.576501 2.368750 15 H 3.400235 4.158579 2.390805 2.602163 2.315743 16 H 2.765009 3.146668 2.402164 2.548167 3.042231 11 12 13 14 15 11 C 0.000000 12 H 1.099641 0.000000 13 H 1.100221 1.858211 0.000000 14 C 1.382910 2.154713 2.154998 0.000000 15 H 2.155000 3.101200 2.482835 1.100221 0.000000 16 H 2.154711 2.482861 3.101213 1.099641 1.858211 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 -1.255099 0.698717 -0.286666 2 1 0 -1.843096 1.222637 -1.057264 3 6 0 -0.383742 1.414262 0.512269 4 1 0 -0.089418 1.047368 1.507489 5 1 0 -0.272260 2.498211 0.370185 6 6 0 -1.255079 -0.698765 -0.286634 7 1 0 -1.843074 -1.222739 -1.057199 8 6 0 -0.383683 -1.414246 0.512316 9 1 0 -0.272181 -2.498201 0.370294 10 1 0 -0.089337 -1.047288 1.507506 11 6 0 1.456005 0.691467 -0.252041 12 1 0 1.300756 1.241507 -1.191490 13 1 0 2.000787 1.241371 0.529819 14 6 0 1.455989 -0.691442 -0.252131 15 1 0 2.000808 -1.241464 0.529621 16 1 0 1.300665 -1.241354 -1.191642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763983 3.8583279 2.4541368 ********************************************************************** 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) Virtual (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 -- -1.36475 -1.17080 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878538 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169140 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890070 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897616 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165122 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878538 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212141 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891995 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895380 0.000000 0.000000 0.000000 14 C 0.000000 4.212135 0.000000 0.000000 15 H 0.000000 0.000000 0.895378 0.000000 16 H 0.000000 0.000000 0.000000 0.891996 Mulliken atomic charges: 1 1 C -0.165124 2 H 0.121462 3 C -0.169140 4 H 0.109930 5 H 0.102384 6 C -0.165122 7 H 0.121462 8 C -0.169138 9 H 0.102384 10 H 0.109929 11 C -0.212141 12 H 0.108005 13 H 0.104620 14 C -0.212135 15 H 0.104622 16 H 0.108004 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 3 C 0.043174 6 C -0.043660 8 C 0.043175 11 C 0.000483 14 C 0.000491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168940 2 H 0.101529 3 C -0.032818 4 H 0.044898 5 H 0.067330 6 C -0.168940 7 H 0.101530 8 C -0.032818 9 H 0.067331 10 H 0.044897 11 C -0.129078 12 H 0.052434 13 H 0.064619 14 C -0.129066 15 H 0.064625 16 H 0.052429 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067411 2 H 0.000000 3 C 0.079410 4 H 0.000000 5 H 0.000000 6 C -0.067410 7 H 0.000000 8 C 0.079411 9 H 0.000000 10 H 0.000000 11 C -0.012026 12 H 0.000000 13 H 0.000000 14 C -0.012013 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421994232560D+02 E-N=-2.403665994164D+02 KE=-2.140084731767D+01 Exact polarizability: 66.763 0.000 74.363 8.392 0.000 41.027 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.363 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -956.2419 -0.6295 -0.0493 -0.0032 0.0677 2.9680 Low frequencies --- 3.4053 147.2608 246.6377 ****** 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 -- -956.2419 147.2608 246.6377 Red. masses -- 6.2259 1.9527 4.8564 Frc consts -- 3.3542 0.0249 0.1741 IR Inten -- 5.6231 0.2693 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 2 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 3 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 4 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 5 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 6 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 7 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 8 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 11 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 12 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 13 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 14 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 15 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 16 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 4 5 6 A A A Frequencies -- 272.4106 389.6469 422.1209 Red. masses -- 2.8227 2.8257 2.0647 Frc consts -- 0.1234 0.2528 0.2168 IR Inten -- 0.4649 0.0432 2.4981 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 2 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 3 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 4 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 5 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 6 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 7 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 8 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 9 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 10 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 12 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 13 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 15 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 16 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 7 8 9 A A A Frequencies -- 506.0015 629.6488 685.4675 Red. masses -- 3.5554 2.0823 1.0990 Frc consts -- 0.5363 0.4864 0.3042 IR Inten -- 0.8476 0.5526 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 2 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 3 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 0.01 4 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 5 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 6 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 7 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 8 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 9 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 11 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 13 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 14 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 15 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 16 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.5073 816.7806 876.3510 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2749 0.3663 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 2 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 3 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 4 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 5 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 6 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 7 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 8 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 9 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 10 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 11 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 12 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 0.09 -0.42 -0.26 13 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 14 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 15 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 16 1 -0.01 0.01 -0.02 0.04 0.02 -0.03 0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.2031 923.2363 938.4767 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5562 IR Inten -- 2.2582 29.2406 0.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 2 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 3 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 4 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 5 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 6 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 7 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 8 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 9 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 10 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 13 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 15 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 16 17 18 A A A Frequencies -- 984.3583 992.5291 1046.4064 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6408 2.4783 1.3731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 2 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 3 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 4 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 5 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 6 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 7 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 8 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 9 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 10 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 12 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 13 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 15 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 16 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5174 1100.6372 1101.1239 Red. masses -- 1.5752 1.2070 1.3599 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1025 35.2539 0.0449 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 0.04 -0.02 2 1 0.01 -0.21 -0.02 -0.01 0.05 0.01 0.00 0.14 0.04 3 6 0.04 0.09 -0.05 -0.06 0.02 0.04 0.05 -0.06 -0.02 4 1 -0.37 -0.22 -0.02 0.34 -0.05 -0.11 -0.24 0.19 0.15 5 1 0.21 0.11 0.36 0.27 -0.04 -0.12 -0.38 0.00 -0.01 6 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 7 1 -0.01 -0.21 0.02 -0.01 -0.05 0.01 0.00 0.14 -0.04 8 6 -0.04 0.09 0.05 -0.06 -0.02 0.04 -0.05 -0.06 0.02 9 1 -0.21 0.11 -0.36 0.26 0.04 -0.12 0.38 0.00 0.01 10 1 0.37 -0.22 0.02 0.34 0.05 -0.10 0.24 0.19 -0.15 11 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 0.08 -0.01 -0.02 12 1 -0.20 0.01 0.04 0.35 -0.11 -0.11 -0.30 0.04 0.07 13 1 -0.12 0.04 0.06 0.31 -0.09 -0.15 -0.27 0.10 0.13 14 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 -0.08 -0.01 0.02 15 1 0.12 0.04 -0.06 0.31 0.09 -0.15 0.28 0.10 -0.13 16 1 0.20 0.01 -0.04 0.35 0.11 -0.11 0.31 0.04 -0.08 22 23 24 A A A Frequencies -- 1170.6462 1208.3137 1268.0121 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2401 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 1 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 3 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 4 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 5 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 6 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 7 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 8 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 9 1 -0.01 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 13 1 -0.13 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.13 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 16 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6947 1370.8625 1393.0798 Red. masses -- 1.1966 1.2488 1.1026 Frc consts -- 1.2919 1.3827 1.2608 IR Inten -- 0.0219 0.4079 0.7290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 2 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 3 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 4 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 5 1 0.10 0.03 0.11 0.08 0.04 0.22 0.22 0.03 0.40 6 6 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 7 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 8 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 9 1 0.10 -0.03 0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 10 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 11 6 0.01 0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 0.07 0.39 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 13 1 -0.08 0.39 -0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 14 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 -0.08 -0.39 -0.16 -0.02 0.25 0.17 0.02 0.17 0.12 16 1 0.07 -0.39 0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6097 1484.0961 1540.6108 Red. masses -- 1.1157 1.8380 3.7962 Frc consts -- 1.2803 2.3852 5.3087 IR Inten -- 0.2954 0.9728 3.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.06 -0.07 0.05 -0.01 -0.20 -0.01 2 1 -0.02 -0.06 -0.02 0.09 0.07 0.12 0.12 0.05 0.06 3 6 0.01 0.01 0.01 -0.08 -0.08 -0.11 -0.06 0.04 0.01 4 1 -0.08 -0.17 -0.04 0.03 0.42 0.07 0.19 -0.02 -0.08 5 1 -0.10 -0.01 -0.17 0.20 -0.03 0.43 0.21 0.00 0.09 6 6 -0.01 0.01 -0.02 0.06 0.07 0.05 -0.01 0.20 -0.01 7 1 0.02 -0.06 0.02 0.09 -0.07 0.12 0.12 -0.05 0.06 8 6 -0.01 0.01 -0.01 -0.08 0.08 -0.11 -0.06 -0.04 0.01 9 1 0.10 -0.01 0.17 0.20 0.03 0.43 0.21 0.00 0.09 10 1 0.08 -0.17 0.04 0.03 -0.42 0.07 0.19 0.02 -0.08 11 6 -0.01 -0.06 0.00 -0.02 -0.05 0.01 0.06 0.28 -0.02 12 1 0.16 0.37 0.22 0.08 0.04 0.04 -0.28 -0.12 -0.18 13 1 -0.03 0.36 -0.27 0.05 0.04 -0.10 -0.08 -0.11 0.33 14 6 0.01 -0.06 0.00 -0.02 0.05 0.01 0.06 -0.28 -0.02 15 1 0.03 0.36 0.27 0.05 -0.04 -0.10 -0.08 0.11 0.33 16 1 -0.16 0.37 -0.22 0.08 -0.04 0.04 -0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.6908 1720.4181 3144.6301 Red. masses -- 6.6520 8.8674 1.0978 Frc consts -- 11.1896 15.4637 6.3962 IR Inten -- 3.8896 0.0624 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 0.05 -0.04 0.06 3 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 -0.01 0.01 4 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 -0.05 0.06 -0.17 5 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 0.01 0.09 -0.01 6 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 7 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 -0.05 -0.04 -0.06 8 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 -0.01 -0.01 9 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 -0.01 0.09 0.01 10 1 0.06 0.21 0.09 -0.12 -0.18 0.01 0.05 0.06 0.17 11 6 -0.01 0.01 0.01 -0.02 0.31 0.01 -0.02 0.00 -0.06 12 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 0.06 -0.24 0.38 13 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 0.25 0.26 0.34 14 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 0.02 0.00 0.06 15 1 -0.05 -0.02 0.02 0.13 0.03 0.14 -0.25 0.26 -0.34 16 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 -0.06 -0.24 -0.38 34 35 36 A A A Frequencies -- 3149.1460 3150.6232 3174.1729 Red. masses -- 1.0938 1.0915 1.1086 Frc consts -- 6.3910 6.3833 6.5810 IR Inten -- 3.0268 0.7758 7.6503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 3 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 4 1 0.16 -0.18 0.52 0.14 -0.16 0.46 0.00 0.00 -0.01 5 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 6 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.03 0.03 0.04 8 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 9 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 10 1 0.16 0.18 0.52 -0.14 -0.16 -0.45 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 12 1 0.00 0.02 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 13 1 -0.02 -0.03 -0.04 0.08 0.09 0.11 -0.28 -0.30 -0.40 14 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 15 1 -0.02 0.03 -0.04 -0.08 0.09 -0.11 -0.28 0.30 -0.40 16 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.5836 3183.4537 3187.1931 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4427 6.4833 6.2883 IR Inten -- 12.3821 42.2274 18.2706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 3 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 4 1 0.08 -0.08 0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 5 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 6 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 8 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 10 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 -0.02 -0.03 -0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 12 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.49 13 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 15 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 16 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 40 41 42 A A A Frequencies -- 3195.8634 3197.8223 3198.5226 Red. masses -- 1.0518 1.0549 1.0505 Frc consts -- 6.3291 6.3560 6.3318 IR Inten -- 2.1992 4.4061 40.6951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 3 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 4 1 0.07 -0.11 0.25 0.08 -0.12 0.29 -0.06 0.09 -0.21 5 1 0.05 0.46 -0.07 0.06 0.61 -0.09 -0.04 -0.37 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 8 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 9 1 -0.05 0.46 0.07 0.06 -0.61 -0.09 0.04 -0.37 -0.05 10 1 -0.07 -0.11 -0.25 0.08 0.12 0.29 0.06 0.09 0.21 11 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 12 1 0.05 -0.16 0.29 -0.01 0.03 -0.05 0.06 -0.19 0.34 13 1 -0.14 -0.14 -0.21 0.04 0.04 0.06 -0.18 -0.18 -0.27 14 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 15 1 0.14 -0.14 0.21 0.04 -0.04 0.06 0.18 -0.18 0.27 16 1 -0.05 -0.16 -0.29 -0.01 -0.03 -0.05 -0.06 -0.19 -0.34 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 412.38047 467.75216 735.38736 X 0.99964 0.00000 0.02693 Y 0.00000 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37640 3.85833 2.45414 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.5 (Joules/Mol) 88.86842 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.88 354.86 391.94 560.61 607.34 (Kelvin) 728.02 905.92 986.23 1049.60 1175.16 1260.87 1318.21 1328.33 1350.26 1416.27 1428.03 1505.54 1566.13 1583.57 1584.27 1684.30 1738.49 1824.38 1947.66 1972.36 2004.33 2007.97 2135.28 2216.59 2431.09 2475.29 4524.42 4530.91 4533.04 4566.92 4567.51 4580.27 4585.65 4598.13 4600.95 4601.95 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207838D-51 -51.682274 -119.002835 Total V=0 0.287511D+14 13.458655 30.989699 Vib (Bot) 0.527432D-64 -64.277833 -148.005181 Vib (Bot) 1 0.137802D+01 0.139255 0.320646 Vib (Bot) 2 0.792583D+00 -0.100955 -0.232458 Vib (Bot) 3 0.708575D+00 -0.149614 -0.344500 Vib (Bot) 4 0.460870D+00 -0.336422 -0.774640 Vib (Bot) 5 0.415294D+00 -0.381644 -0.878768 Vib (Bot) 6 0.323074D+00 -0.490699 -1.129875 Vib (V=0) 0.729619D+01 0.863096 1.987353 Vib (V=0) 1 0.196592D+01 0.293567 0.675962 Vib (V=0) 2 0.143712D+01 0.157492 0.362639 Vib (V=0) 3 0.136722D+01 0.135840 0.312783 Vib (V=0) 4 0.118000D+01 0.071882 0.165515 Vib (V=0) 5 0.114998D+01 0.060689 0.139741 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129761 11.811712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005596 0.000003494 0.000006071 2 1 -0.000000274 0.000000110 0.000000985 3 6 0.000001003 0.000003347 -0.000002862 4 1 0.000002635 -0.000001156 -0.000004846 5 1 0.000001062 0.000003396 0.000000560 6 6 -0.000005596 -0.000003824 0.000006045 7 1 -0.000000306 -0.000000114 0.000000973 8 6 0.000001215 -0.000003045 -0.000003338 9 1 0.000001102 -0.000003409 0.000000122 10 1 0.000002673 0.000001330 -0.000004974 11 6 0.000002025 -0.000010426 -0.000001530 12 1 -0.000000833 0.000002122 0.000002296 13 1 0.000000104 0.000001006 -0.000001613 14 6 0.000001566 0.000010307 0.000001219 15 1 0.000000246 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 12:17:15 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\jm3109\compmod3\DA\201.chk Charge = 0 Multiplicity = 1 C,0,1.2421497035,-0.6988339102,-0.3169170683 H,0,1.812717126,-1.2228136823,-1.1004692708 C,0,0.3888223077,-1.4142957395,0.5013195644 H,0,0.1168668035,-1.0473655937,1.5028699864 H,0,0.2740985611,-2.4982369291,0.361780178 C,0,1.2422491776,0.6986478711,-0.3169038143 H,0,1.8129033545,1.2225629432,-1.1004358712 C,0,0.389003872,1.4142117336,0.501329924 H,0,0.2744441257,2.4981744758,0.361823667 H,0,0.1169626813,1.0472899362,1.5028606567 C,0,-1.4675010233,-0.6913541217,-0.2216529514 H,0,-1.3333526572,-1.2414178131,-1.1643328335 H,0,-1.9947019733,-1.2412024924,0.572205438 C,0,-1.4673694863,0.6915556528,-0.2217618049 H,0,-1.9945178722,1.2416320711,0.5719745626 H,0,-1.3330552605,1.2414435783,-1.1645202927 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3975 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7113 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1008 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.1193 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.4021 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.3909 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.3687 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.5765 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R14 R(6,14) 2.7113 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.1192 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.3908 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.4022 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.5765 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.3688 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.6453 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.3931 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 122.9431 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 121.184 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 89.846 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 121.2469 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 119.999 calculate D2E/DX2 analytically ! ! A8 A(1,3,12) 89.7065 calculate D2E/DX2 analytically ! ! A9 A(1,3,13) 126.5622 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 114.7429 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 115.4543 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 72.6978 calculate D2E/DX2 analytically ! ! A13 A(5,3,12) 84.7266 calculate D2E/DX2 analytically ! ! A14 A(5,3,13) 88.3438 calculate D2E/DX2 analytically ! ! A15 A(12,3,13) 45.6216 calculate D2E/DX2 analytically ! ! A16 A(1,6,7) 118.3932 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 121.1837 calculate D2E/DX2 analytically ! ! A18 A(1,6,14) 89.8461 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 119.6454 calculate D2E/DX2 analytically ! ! A20 A(7,6,14) 122.9417 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 119.9992 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 121.2469 calculate D2E/DX2 analytically ! ! A23 A(6,8,15) 126.5621 calculate D2E/DX2 analytically ! ! A24 A(6,8,16) 89.7007 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.7428 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 88.3395 calculate D2E/DX2 analytically ! ! A27 A(9,8,16) 84.7312 calculate D2E/DX2 analytically ! ! A28 A(10,8,15) 72.7027 calculate D2E/DX2 analytically ! ! A29 A(10,8,16) 115.4559 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 45.6215 calculate D2E/DX2 analytically ! ! A31 A(1,11,4) 49.9629 calculate D2E/DX2 analytically ! ! A32 A(1,11,5) 47.9706 calculate D2E/DX2 analytically ! ! A33 A(1,11,12) 81.175 calculate D2E/DX2 analytically ! ! A34 A(1,11,13) 120.1889 calculate D2E/DX2 analytically ! ! A35 A(1,11,14) 90.1525 calculate D2E/DX2 analytically ! ! A36 A(3,11,14) 109.9422 calculate D2E/DX2 analytically ! ! A37 A(4,11,5) 43.7486 calculate D2E/DX2 analytically ! ! A38 A(4,11,12) 117.8616 calculate D2E/DX2 analytically ! ! A39 A(4,11,13) 73.7448 calculate D2E/DX2 analytically ! ! A40 A(4,11,14) 98.6437 calculate D2E/DX2 analytically ! ! A41 A(5,11,12) 76.1641 calculate D2E/DX2 analytically ! ! A42 A(5,11,13) 79.0492 calculate D2E/DX2 analytically ! ! A43 A(5,11,14) 134.527 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.2784 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 120.0094 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 119.991 calculate D2E/DX2 analytically ! ! A47 A(6,14,9) 47.9711 calculate D2E/DX2 analytically ! ! A48 A(6,14,10) 49.9634 calculate D2E/DX2 analytically ! ! A49 A(6,14,11) 90.1555 calculate D2E/DX2 analytically ! ! A50 A(6,14,15) 120.1881 calculate D2E/DX2 analytically ! ! A51 A(6,14,16) 81.1725 calculate D2E/DX2 analytically ! ! A52 A(8,14,11) 109.941 calculate D2E/DX2 analytically ! ! A53 A(9,14,10) 43.7486 calculate D2E/DX2 analytically ! ! A54 A(9,14,11) 134.5264 calculate D2E/DX2 analytically ! ! A55 A(9,14,15) 79.0431 calculate D2E/DX2 analytically ! ! A56 A(9,14,16) 76.1711 calculate D2E/DX2 analytically ! ! A57 A(10,14,11) 98.6376 calculate D2E/DX2 analytically ! ! A58 A(10,14,15) 73.7472 calculate D2E/DX2 analytically ! ! A59 A(10,14,16) 117.8661 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 119.9912 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 120.0093 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.2783 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 155.6444 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -0.6438 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -84.3812 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -113.3883 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -34.6179 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 169.0938 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,12) 85.3564 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) 56.3493 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) -0.0009 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 169.8614 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 128.0743 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) -169.8636 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) -0.0012 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,14) -41.7883 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,7) -128.0778 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,8) 41.7845 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,14) -0.0026 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,4) 134.4208 calculate D2E/DX2 analytically ! ! D19 D(2,1,11,5) 75.2783 calculate D2E/DX2 analytically ! ! D20 D(2,1,11,12) -4.0101 calculate D2E/DX2 analytically ! ! D21 D(2,1,11,13) 110.1708 calculate D2E/DX2 analytically ! ! D22 D(2,1,11,14) -124.3894 calculate D2E/DX2 analytically ! ! D23 D(6,1,11,4) -101.1848 calculate D2E/DX2 analytically ! ! D24 D(6,1,11,5) -160.3273 calculate D2E/DX2 analytically ! ! D25 D(6,1,11,12) 120.3843 calculate D2E/DX2 analytically ! ! D26 D(6,1,11,13) -125.4348 calculate D2E/DX2 analytically ! ! D27 D(6,1,11,14) 0.005 calculate D2E/DX2 analytically ! ! D28 D(1,6,8,9) -169.0947 calculate D2E/DX2 analytically ! ! D29 D(1,6,8,10) 34.6169 calculate D2E/DX2 analytically ! ! D30 D(1,6,8,15) -56.357 calculate D2E/DX2 analytically ! ! D31 D(1,6,8,16) -85.3554 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) 0.6426 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) -155.6457 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,15) 113.3803 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,16) 84.382 calculate D2E/DX2 analytically ! ! D36 D(1,6,14,9) 160.3261 calculate D2E/DX2 analytically ! ! D37 D(1,6,14,10) 101.1842 calculate D2E/DX2 analytically ! ! D38 D(1,6,14,11) 0.005 calculate D2E/DX2 analytically ! ! D39 D(1,6,14,15) 125.4468 calculate D2E/DX2 analytically ! ! D40 D(1,6,14,16) -120.3739 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,9) -75.2799 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,10) -134.4218 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,11) 124.399 calculate D2E/DX2 analytically ! ! D44 D(7,6,14,15) -110.1592 calculate D2E/DX2 analytically ! ! D45 D(7,6,14,16) 4.0201 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,6) -0.0026 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,8) -23.2976 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,9) -20.5426 calculate D2E/DX2 analytically ! ! D49 D(1,11,14,10) -49.4423 calculate D2E/DX2 analytically ! ! D50 D(1,11,14,15) -125.6043 calculate D2E/DX2 analytically ! ! D51 D(1,11,14,16) 79.8809 calculate D2E/DX2 analytically ! ! D52 D(3,11,14,6) 23.2879 calculate D2E/DX2 analytically ! ! D53 D(3,11,14,8) -0.0072 calculate D2E/DX2 analytically ! ! D54 D(3,11,14,9) 2.7479 calculate D2E/DX2 analytically ! ! D55 D(3,11,14,10) -26.1519 calculate D2E/DX2 analytically ! ! D56 D(3,11,14,15) -102.3138 calculate D2E/DX2 analytically ! ! D57 D(3,11,14,16) 103.1713 calculate D2E/DX2 analytically ! ! D58 D(4,11,14,6) 49.4353 calculate D2E/DX2 analytically ! ! D59 D(4,11,14,8) 26.1403 calculate D2E/DX2 analytically ! ! D60 D(4,11,14,9) 28.8953 calculate D2E/DX2 analytically ! ! D61 D(4,11,14,10) -0.0044 calculate D2E/DX2 analytically ! ! D62 D(4,11,14,15) -76.1664 calculate D2E/DX2 analytically ! ! D63 D(4,11,14,16) 129.3188 calculate D2E/DX2 analytically ! ! D64 D(5,11,14,6) 20.5258 calculate D2E/DX2 analytically ! ! D65 D(5,11,14,8) -2.7692 calculate D2E/DX2 analytically ! ! D66 D(5,11,14,9) -0.0142 calculate D2E/DX2 analytically ! ! D67 D(5,11,14,10) -28.9139 calculate D2E/DX2 analytically ! ! D68 D(5,11,14,15) -105.0759 calculate D2E/DX2 analytically ! ! D69 D(5,11,14,16) 100.4093 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,6) -79.8872 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,8) -103.1822 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,9) -100.4272 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,10) -129.3269 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 154.5111 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -0.0037 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,6) 125.5979 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,8) 102.3029 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,9) 105.0579 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,10) 76.1581 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) -0.0038 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -154.5186 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 1.242150 -0.698834 -0.316917 2 1 0 1.812717 -1.222814 -1.100469 3 6 0 0.388822 -1.414296 0.501320 4 1 0 0.116867 -1.047366 1.502870 5 1 0 0.274099 -2.498237 0.361780 6 6 0 1.242249 0.698648 -0.316904 7 1 0 1.812903 1.222563 -1.100436 8 6 0 0.389004 1.414212 0.501330 9 1 0 0.274444 2.498174 0.361824 10 1 0 0.116963 1.047290 1.502861 11 6 0 -1.467501 -0.691354 -0.221653 12 1 0 -1.333353 -1.241418 -1.164333 13 1 0 -1.994702 -1.241202 0.572205 14 6 0 -1.467369 0.691556 -0.221762 15 1 0 -1.994518 1.241632 0.571975 16 1 0 -1.333055 1.241444 -1.164520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.381870 2.151713 0.000000 4 H 2.167801 3.111923 1.100773 0.000000 5 H 2.153045 2.476333 1.098891 1.852521 0.000000 6 C 1.397482 2.152074 2.421231 2.761635 3.408519 7 H 2.152075 2.445377 3.398036 3.847898 4.283731 8 C 2.421229 3.398032 2.828507 2.671424 3.916623 9 H 3.408520 4.283729 3.916627 3.727958 4.996411 10 H 2.761627 3.847893 2.671403 2.094656 3.727937 11 C 2.711335 3.437237 2.119262 2.368743 2.576507 12 H 2.765090 3.146773 2.402118 3.042164 2.548041 13 H 3.400281 4.158680 2.390852 2.315693 2.602282 14 C 3.046922 3.898193 2.898776 2.916849 3.680762 15 H 3.877055 4.833798 3.569209 3.250234 4.379203 16 H 3.333885 3.996567 3.576707 3.802091 4.347154 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381870 2.151714 0.000000 9 H 2.153048 2.476337 1.098891 0.000000 10 H 2.167802 3.111927 1.100773 1.852520 0.000000 11 C 3.046953 3.898255 2.898745 3.680749 2.916737 12 H 3.334024 3.996775 3.576774 4.347265 3.802041 13 H 3.877033 4.833811 3.569076 4.379067 3.249991 14 C 2.711298 3.437183 2.119249 2.576501 2.368750 15 H 3.400235 4.158579 2.390805 2.602163 2.315743 16 H 2.765009 3.146668 2.402164 2.548167 3.042231 11 12 13 14 15 11 C 0.000000 12 H 1.099641 0.000000 13 H 1.100221 1.858211 0.000000 14 C 1.382910 2.154713 2.154998 0.000000 15 H 2.155000 3.101200 2.482835 1.100221 0.000000 16 H 2.154711 2.482861 3.101213 1.099641 1.858211 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 -1.255099 0.698717 -0.286666 2 1 0 -1.843096 1.222637 -1.057264 3 6 0 -0.383742 1.414262 0.512269 4 1 0 -0.089418 1.047368 1.507489 5 1 0 -0.272260 2.498211 0.370185 6 6 0 -1.255079 -0.698765 -0.286634 7 1 0 -1.843074 -1.222739 -1.057199 8 6 0 -0.383683 -1.414246 0.512316 9 1 0 -0.272181 -2.498201 0.370294 10 1 0 -0.089337 -1.047288 1.507506 11 6 0 1.456005 0.691467 -0.252041 12 1 0 1.300756 1.241507 -1.191490 13 1 0 2.000787 1.241371 0.529819 14 6 0 1.455989 -0.691442 -0.252131 15 1 0 2.000808 -1.241464 0.529621 16 1 0 1.300665 -1.241354 -1.191642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763983 3.8583279 2.4541368 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994232560 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\jm3109\compmod3\DA\201.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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654645531 A.U. after 2 cycles Convg = 0.2210D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36475 -1.17080 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169140 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890070 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897616 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165122 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878538 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212141 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891995 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895380 0.000000 0.000000 0.000000 14 C 0.000000 4.212135 0.000000 0.000000 15 H 0.000000 0.000000 0.895378 0.000000 16 H 0.000000 0.000000 0.000000 0.891996 Mulliken atomic charges: 1 1 C -0.165124 2 H 0.121461 3 C -0.169140 4 H 0.109930 5 H 0.102384 6 C -0.165122 7 H 0.121462 8 C -0.169138 9 H 0.102384 10 H 0.109929 11 C -0.212141 12 H 0.108005 13 H 0.104620 14 C -0.212135 15 H 0.104622 16 H 0.108004 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 3 C 0.043174 6 C -0.043660 8 C 0.043175 11 C 0.000483 14 C 0.000491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168940 2 H 0.101529 3 C -0.032818 4 H 0.044898 5 H 0.067330 6 C -0.168940 7 H 0.101530 8 C -0.032818 9 H 0.067331 10 H 0.044897 11 C -0.129078 12 H 0.052434 13 H 0.064619 14 C -0.129066 15 H 0.064625 16 H 0.052429 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067411 2 H 0.000000 3 C 0.079410 4 H 0.000000 5 H 0.000000 6 C -0.067410 7 H 0.000000 8 C 0.079411 9 H 0.000000 10 H 0.000000 11 C -0.012026 12 H 0.000000 13 H 0.000000 14 C -0.012013 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421994232560D+02 E-N=-2.403665994150D+02 KE=-2.140084731794D+01 Exact polarizability: 66.763 0.000 74.363 8.392 0.000 41.027 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.363 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 --- -956.2419 -0.6294 -0.0493 -0.0032 0.0678 2.9680 Low frequencies --- 3.4054 147.2608 246.6377 ****** 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 -- -956.2419 147.2608 246.6377 Red. masses -- 6.2259 1.9527 4.8564 Frc consts -- 3.3542 0.0249 0.1741 IR Inten -- 5.6231 0.2693 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 2 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 3 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 4 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 5 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 6 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 7 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 8 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 11 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 12 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 13 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 14 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 15 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 16 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 4 5 6 A A A Frequencies -- 272.4106 389.6469 422.1209 Red. masses -- 2.8227 2.8257 2.0647 Frc consts -- 0.1234 0.2528 0.2168 IR Inten -- 0.4649 0.0432 2.4981 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 2 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 3 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 4 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 5 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 6 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 7 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 8 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 9 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 10 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 12 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 13 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 15 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 16 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 7 8 9 A A A Frequencies -- 506.0015 629.6488 685.4675 Red. masses -- 3.5554 2.0823 1.0990 Frc consts -- 0.5363 0.4864 0.3042 IR Inten -- 0.8476 0.5526 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 2 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 3 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 0.01 4 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 5 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 6 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 7 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 8 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 9 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 11 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 13 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 14 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 15 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 16 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.5073 816.7806 876.3510 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2749 0.3663 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 2 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 3 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 4 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 5 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 6 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 7 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 8 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 9 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 10 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 11 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 12 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 0.09 -0.42 -0.26 13 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 14 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 15 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 16 1 -0.01 0.01 -0.02 0.04 0.02 -0.03 0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.2031 923.2363 938.4767 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5562 IR Inten -- 2.2582 29.2406 0.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 2 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 3 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 4 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 5 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 6 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 7 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 8 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 9 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 10 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 13 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 15 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 16 17 18 A A A Frequencies -- 984.3583 992.5291 1046.4064 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6408 2.4783 1.3731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 2 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 3 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 4 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 5 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 6 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 7 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 8 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 9 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 10 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 12 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 13 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 15 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 16 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5174 1100.6372 1101.1239 Red. masses -- 1.5752 1.2070 1.3599 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1025 35.2539 0.0449 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 0.04 -0.02 2 1 0.01 -0.21 -0.02 -0.01 0.05 0.01 0.00 0.14 0.04 3 6 0.04 0.09 -0.05 -0.06 0.02 0.04 0.05 -0.06 -0.02 4 1 -0.37 -0.22 -0.02 0.34 -0.05 -0.11 -0.24 0.19 0.15 5 1 0.21 0.11 0.36 0.27 -0.04 -0.12 -0.38 0.00 -0.01 6 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 7 1 -0.01 -0.21 0.02 -0.01 -0.05 0.01 0.00 0.14 -0.04 8 6 -0.04 0.09 0.05 -0.06 -0.02 0.04 -0.05 -0.06 0.02 9 1 -0.21 0.11 -0.36 0.26 0.04 -0.12 0.38 0.00 0.01 10 1 0.37 -0.22 0.02 0.34 0.05 -0.10 0.24 0.19 -0.15 11 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 0.08 -0.01 -0.02 12 1 -0.20 0.01 0.04 0.35 -0.11 -0.11 -0.30 0.04 0.07 13 1 -0.12 0.04 0.06 0.31 -0.09 -0.15 -0.27 0.10 0.13 14 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 -0.08 -0.01 0.02 15 1 0.12 0.04 -0.06 0.31 0.09 -0.15 0.28 0.10 -0.13 16 1 0.20 0.01 -0.04 0.35 0.11 -0.11 0.31 0.04 -0.08 22 23 24 A A A Frequencies -- 1170.6462 1208.3137 1268.0121 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2401 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 1 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 3 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 4 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 5 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 6 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 7 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 8 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 9 1 -0.01 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 13 1 -0.13 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.13 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 16 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6947 1370.8625 1393.0798 Red. masses -- 1.1966 1.2488 1.1026 Frc consts -- 1.2919 1.3827 1.2608 IR Inten -- 0.0219 0.4079 0.7290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 2 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 3 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 4 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 5 1 0.10 0.03 0.11 0.08 0.04 0.22 0.22 0.03 0.40 6 6 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 7 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 8 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 9 1 0.10 -0.03 0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 10 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 11 6 0.01 0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 0.07 0.39 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 13 1 -0.08 0.39 -0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 14 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 -0.08 -0.39 -0.16 -0.02 0.25 0.17 0.02 0.17 0.12 16 1 0.07 -0.39 0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6097 1484.0961 1540.6108 Red. masses -- 1.1157 1.8380 3.7962 Frc consts -- 1.2803 2.3852 5.3087 IR Inten -- 0.2954 0.9728 3.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.06 -0.07 0.05 -0.01 -0.20 -0.01 2 1 -0.02 -0.06 -0.02 0.09 0.07 0.12 0.12 0.05 0.06 3 6 0.01 0.01 0.01 -0.08 -0.08 -0.11 -0.06 0.04 0.01 4 1 -0.08 -0.17 -0.04 0.03 0.42 0.07 0.19 -0.02 -0.08 5 1 -0.10 -0.01 -0.17 0.20 -0.03 0.43 0.21 0.00 0.09 6 6 -0.01 0.01 -0.02 0.06 0.07 0.05 -0.01 0.20 -0.01 7 1 0.02 -0.06 0.02 0.09 -0.07 0.12 0.12 -0.05 0.06 8 6 -0.01 0.01 -0.01 -0.08 0.08 -0.11 -0.06 -0.04 0.01 9 1 0.10 -0.01 0.17 0.20 0.03 0.43 0.21 0.00 0.09 10 1 0.08 -0.17 0.04 0.03 -0.42 0.07 0.19 0.02 -0.08 11 6 -0.01 -0.06 0.00 -0.02 -0.05 0.01 0.06 0.28 -0.02 12 1 0.16 0.37 0.22 0.08 0.04 0.04 -0.28 -0.12 -0.18 13 1 -0.03 0.36 -0.27 0.05 0.04 -0.10 -0.08 -0.11 0.33 14 6 0.01 -0.06 0.00 -0.02 0.05 0.01 0.06 -0.28 -0.02 15 1 0.03 0.36 0.27 0.05 -0.04 -0.10 -0.08 0.11 0.33 16 1 -0.16 0.37 -0.22 0.08 -0.04 0.04 -0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.6908 1720.4181 3144.6301 Red. masses -- 6.6520 8.8674 1.0978 Frc consts -- 11.1896 15.4637 6.3962 IR Inten -- 3.8896 0.0624 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 0.05 -0.04 0.06 3 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 -0.01 0.01 4 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 -0.05 0.06 -0.17 5 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 0.01 0.09 -0.01 6 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 7 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 -0.05 -0.04 -0.06 8 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 -0.01 -0.01 9 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 -0.01 0.09 0.01 10 1 0.06 0.21 0.09 -0.12 -0.18 0.01 0.05 0.06 0.17 11 6 -0.01 0.01 0.01 -0.02 0.31 0.01 -0.02 0.00 -0.06 12 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 0.06 -0.24 0.38 13 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 0.25 0.26 0.34 14 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 0.02 0.00 0.06 15 1 -0.05 -0.02 0.02 0.13 0.03 0.14 -0.25 0.26 -0.34 16 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 -0.06 -0.24 -0.38 34 35 36 A A A Frequencies -- 3149.1460 3150.6232 3174.1729 Red. masses -- 1.0938 1.0915 1.1086 Frc consts -- 6.3910 6.3833 6.5810 IR Inten -- 3.0268 0.7758 7.6503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 3 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 4 1 0.16 -0.18 0.52 0.14 -0.16 0.46 0.00 0.00 -0.01 5 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 6 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.03 0.03 0.04 8 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 9 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 10 1 0.16 0.18 0.52 -0.14 -0.16 -0.45 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 12 1 0.00 0.02 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 13 1 -0.02 -0.03 -0.04 0.08 0.09 0.11 -0.28 -0.30 -0.40 14 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 15 1 -0.02 0.03 -0.04 -0.08 0.09 -0.11 -0.28 0.30 -0.40 16 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.5836 3183.4537 3187.1931 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4427 6.4833 6.2883 IR Inten -- 12.3821 42.2274 18.2706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 3 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 4 1 0.08 -0.08 0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 5 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 6 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 8 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 10 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 -0.02 -0.03 -0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 12 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.49 13 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 15 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 16 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 40 41 42 A A A Frequencies -- 3195.8634 3197.8223 3198.5226 Red. masses -- 1.0518 1.0549 1.0505 Frc consts -- 6.3291 6.3560 6.3318 IR Inten -- 2.1992 4.4061 40.6951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 3 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 4 1 0.07 -0.11 0.25 0.08 -0.12 0.29 -0.06 0.09 -0.21 5 1 0.05 0.46 -0.07 0.06 0.61 -0.09 -0.04 -0.37 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 8 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 9 1 -0.05 0.46 0.07 0.06 -0.61 -0.09 0.04 -0.37 -0.05 10 1 -0.07 -0.11 -0.25 0.08 0.12 0.29 0.06 0.09 0.21 11 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 12 1 0.05 -0.16 0.29 -0.01 0.03 -0.05 0.06 -0.19 0.34 13 1 -0.14 -0.14 -0.21 0.04 0.04 0.06 -0.18 -0.18 -0.27 14 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 15 1 0.14 -0.14 0.21 0.04 -0.04 0.06 0.18 -0.18 0.27 16 1 -0.05 -0.16 -0.29 -0.01 -0.03 -0.05 -0.06 -0.19 -0.34 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 412.38047 467.75216 735.38736 X 0.99964 0.00000 0.02693 Y 0.00000 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37640 3.85833 2.45414 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.5 (Joules/Mol) 88.86842 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.88 354.86 391.94 560.61 607.34 (Kelvin) 728.02 905.92 986.23 1049.60 1175.16 1260.87 1318.21 1328.33 1350.26 1416.27 1428.03 1505.54 1566.13 1583.57 1584.27 1684.30 1738.49 1824.38 1947.66 1972.36 2004.33 2007.97 2135.28 2216.59 2431.09 2475.29 4524.42 4530.91 4533.04 4566.92 4567.51 4580.27 4585.65 4598.13 4600.95 4601.95 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207838D-51 -51.682274 -119.002835 Total V=0 0.287511D+14 13.458655 30.989699 Vib (Bot) 0.527432D-64 -64.277833 -148.005181 Vib (Bot) 1 0.137802D+01 0.139255 0.320646 Vib (Bot) 2 0.792583D+00 -0.100955 -0.232458 Vib (Bot) 3 0.708575D+00 -0.149614 -0.344500 Vib (Bot) 4 0.460870D+00 -0.336422 -0.774640 Vib (Bot) 5 0.415294D+00 -0.381644 -0.878768 Vib (Bot) 6 0.323074D+00 -0.490699 -1.129875 Vib (V=0) 0.729619D+01 0.863096 1.987353 Vib (V=0) 1 0.196592D+01 0.293567 0.675962 Vib (V=0) 2 0.143712D+01 0.157492 0.362639 Vib (V=0) 3 0.136722D+01 0.135840 0.312783 Vib (V=0) 4 0.118000D+01 0.071882 0.165515 Vib (V=0) 5 0.114998D+01 0.060689 0.139741 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129761 11.811712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005596 0.000003494 0.000006071 2 1 -0.000000275 0.000000110 0.000000985 3 6 0.000001003 0.000003347 -0.000002862 4 1 0.000002635 -0.000001156 -0.000004846 5 1 0.000001062 0.000003396 0.000000560 6 6 -0.000005596 -0.000003824 0.000006044 7 1 -0.000000306 -0.000000114 0.000000973 8 6 0.000001215 -0.000003045 -0.000003338 9 1 0.000001102 -0.000003409 0.000000122 10 1 0.000002673 0.000001330 -0.000004974 11 6 0.000002025 -0.000010426 -0.000001529 12 1 -0.000000833 0.000002122 0.000002296 13 1 0.000000103 0.000001006 -0.000001613 14 6 0.000001567 0.000010307 0.000001219 15 1 0.000000246 -0.000001195 -0.000001474 16 1 -0.000001024 -0.000001942 0.000002367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010426 RMS 0.000003391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006466 RMS 0.000001348 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 --- -0.04359 0.00069 0.00515 0.00641 0.00649 Eigenvalues --- 0.00712 0.00931 0.01155 0.01215 0.01283 Eigenvalues --- 0.01380 0.01529 0.01561 0.01947 0.02058 Eigenvalues --- 0.02174 0.02212 0.02517 0.02988 0.03752 Eigenvalues --- 0.04012 0.04581 0.04680 0.05094 0.06794 Eigenvalues --- 0.06950 0.08290 0.09811 0.23991 0.24261 Eigenvalues --- 0.27975 0.28047 0.28146 0.28874 0.29737 Eigenvalues --- 0.30072 0.35054 0.35843 0.36901 0.47946 Eigenvalues --- 0.48028 0.68955 Eigenvectors required to have negative eigenvalues: R17 R7 R20 R11 D5 1 0.33970 0.33969 0.20144 0.20144 0.17517 D29 R9 R18 R19 R8 1 -0.17517 0.16107 0.16106 0.15427 0.15426 Angle between quadratic step and forces= 84.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.61136 -0.00001 0.00000 -0.00002 -0.00002 2.61134 R3 2.64086 -0.00001 0.00000 -0.00001 -0.00001 2.64085 R4 5.12368 0.00000 0.00000 -0.00002 -0.00002 5.12366 R5 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R6 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R7 4.00482 0.00000 0.00000 0.00001 0.00001 4.00483 R8 4.53935 0.00000 0.00000 0.00006 0.00006 4.53940 R9 4.51806 0.00000 0.00000 -0.00003 -0.00003 4.51803 R10 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R11 4.86889 0.00000 0.00000 0.00001 0.00001 4.86891 R12 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R13 2.61136 -0.00001 0.00000 -0.00002 -0.00002 2.61134 R14 5.12361 0.00000 0.00000 0.00005 0.00005 5.12366 R15 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R16 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R17 4.00480 0.00000 0.00000 0.00003 0.00003 4.00483 R18 4.51797 0.00000 0.00000 0.00006 0.00006 4.51803 R19 4.53943 0.00000 0.00000 -0.00003 -0.00003 4.53940 R20 4.86888 0.00000 0.00000 0.00003 0.00003 4.86891 R21 4.47629 0.00000 0.00000 -0.00001 -0.00001 4.47628 R22 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R23 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R24 2.61332 0.00000 0.00000 0.00001 0.00001 2.61333 R25 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R26 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.08821 0.00000 0.00000 0.00000 0.00000 2.08820 A2 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A3 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A4 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A5 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A6 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A7 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A8 1.56567 0.00000 0.00000 -0.00004 -0.00004 1.56563 A9 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A10 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A11 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A12 1.26882 0.00000 0.00000 0.00004 0.00004 1.26885 A13 1.47876 0.00000 0.00000 0.00005 0.00005 1.47880 A14 1.54189 0.00000 0.00000 -0.00003 -0.00003 1.54186 A15 0.79625 0.00000 0.00000 0.00000 0.00000 0.79624 A16 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A17 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A18 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A19 2.08821 0.00000 0.00000 0.00000 0.00000 2.08820 A20 2.14574 0.00000 0.00000 0.00002 0.00002 2.14576 A21 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A22 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A23 2.20892 0.00000 0.00000 0.00000 0.00000 2.20893 A24 1.56557 0.00000 0.00000 0.00006 0.00006 1.56563 A25 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A26 1.54181 0.00000 0.00000 0.00005 0.00005 1.54186 A27 1.47884 0.00000 0.00000 -0.00003 -0.00003 1.47880 A28 1.26890 0.00000 0.00000 -0.00005 -0.00005 1.26885 A29 2.01509 0.00000 0.00000 -0.00002 -0.00002 2.01506 A30 0.79625 0.00000 0.00000 0.00000 0.00000 0.79624 A31 0.87202 0.00000 0.00000 -0.00001 -0.00001 0.87201 A32 0.83724 0.00000 0.00000 0.00000 0.00000 0.83724 A33 1.41677 0.00000 0.00000 -0.00002 -0.00002 1.41675 A34 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A35 1.57346 0.00000 0.00000 0.00002 0.00002 1.57348 A36 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A37 0.76356 0.00000 0.00000 -0.00001 -0.00001 0.76355 A38 2.05707 0.00000 0.00000 0.00004 0.00004 2.05711 A39 1.28709 0.00000 0.00000 0.00002 0.00002 1.28711 A40 1.72166 0.00000 0.00000 -0.00005 -0.00005 1.72161 A41 1.32932 0.00000 0.00000 0.00006 0.00006 1.32938 A42 1.37967 0.00000 0.00000 -0.00005 -0.00005 1.37962 A43 2.34794 0.00000 0.00000 -0.00001 -0.00001 2.34793 A44 2.01199 0.00000 0.00000 0.00001 0.00001 2.01199 A45 2.09456 0.00000 0.00000 -0.00001 -0.00001 2.09455 A46 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A47 0.83725 0.00000 0.00000 -0.00001 -0.00001 0.83724 A48 0.87203 0.00000 0.00000 -0.00001 -0.00001 0.87201 A49 1.57351 0.00000 0.00000 -0.00003 -0.00003 1.57348 A50 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A51 1.41673 0.00000 0.00000 0.00003 0.00003 1.41675 A52 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A53 0.76356 0.00000 0.00000 0.00000 0.00000 0.76355 A54 2.34793 0.00000 0.00000 0.00000 0.00000 2.34793 A55 1.37956 0.00000 0.00000 0.00006 0.00006 1.37962 A56 1.32944 0.00000 0.00000 -0.00006 -0.00006 1.32938 A57 1.72155 0.00000 0.00000 0.00005 0.00005 1.72161 A58 1.28713 0.00000 0.00000 -0.00002 -0.00002 1.28711 A59 2.05715 0.00000 0.00000 -0.00004 -0.00004 2.05711 A60 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A61 2.09456 0.00000 0.00000 0.00000 0.00000 2.09455 A62 2.01199 0.00000 0.00000 0.00001 0.00001 2.01199 D1 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 D2 -0.01124 0.00000 0.00000 0.00001 0.00001 -0.01123 D3 -1.47273 0.00000 0.00000 -0.00002 -0.00002 -1.47275 D4 -1.97900 0.00000 0.00000 0.00005 0.00005 -1.97895 D5 -0.60420 0.00000 0.00000 0.00001 0.00001 -0.60419 D6 2.95124 0.00000 0.00000 0.00001 0.00001 2.95126 D7 1.48975 0.00000 0.00000 -0.00002 -0.00002 1.48973 D8 0.98348 0.00000 0.00000 0.00005 0.00005 0.98353 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 2.96464 0.00000 0.00000 0.00002 0.00002 2.96467 D11 2.23532 0.00000 0.00000 0.00004 0.00004 2.23536 D12 -2.96468 0.00000 0.00000 0.00001 0.00001 -2.96467 D13 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D14 -0.72934 0.00000 0.00000 0.00004 0.00004 -0.72931 D15 -2.23538 0.00000 0.00000 0.00002 0.00002 -2.23536 D16 0.72928 0.00000 0.00000 0.00003 0.00003 0.72931 D17 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D18 2.34608 0.00000 0.00000 0.00000 0.00000 2.34609 D19 1.31385 0.00000 0.00000 0.00001 0.00001 1.31386 D20 -0.06999 0.00000 0.00000 -0.00009 -0.00009 -0.07008 D21 1.92284 0.00000 0.00000 -0.00010 -0.00010 1.92275 D22 -2.17100 0.00000 0.00000 -0.00008 -0.00008 -2.17109 D23 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76601 D24 -2.79824 0.00000 0.00000 0.00000 0.00000 -2.79824 D25 2.10110 0.00000 0.00000 -0.00010 -0.00010 2.10101 D26 -2.18925 0.00000 0.00000 -0.00010 -0.00010 -2.18935 D27 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D28 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D29 0.60418 0.00000 0.00000 0.00001 0.00001 0.60419 D30 -0.98362 0.00000 0.00000 0.00008 0.00008 -0.98353 D31 -1.48973 0.00000 0.00000 0.00000 0.00000 -1.48973 D32 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D33 -2.71653 0.00000 0.00000 0.00002 0.00002 -2.71651 D34 1.97886 0.00000 0.00000 0.00009 0.00009 1.97895 D35 1.47274 0.00000 0.00000 0.00001 0.00001 1.47275 D36 2.79822 0.00000 0.00000 0.00002 0.00002 2.79824 D37 1.76600 0.00000 0.00000 0.00001 0.00001 1.76601 D38 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D39 2.18946 0.00000 0.00000 -0.00011 -0.00011 2.18935 D40 -2.10092 0.00000 0.00000 -0.00009 -0.00009 -2.10101 D41 -1.31388 0.00000 0.00000 0.00002 0.00002 -1.31386 D42 -2.34610 0.00000 0.00000 0.00001 0.00001 -2.34609 D43 2.17117 0.00000 0.00000 -0.00008 -0.00008 2.17109 D44 -1.92264 0.00000 0.00000 -0.00010 -0.00010 -1.92275 D45 0.07016 0.00000 0.00000 -0.00008 -0.00008 0.07008 D46 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D47 -0.40662 0.00000 0.00000 0.00009 0.00009 -0.40653 D48 -0.35854 0.00000 0.00000 0.00016 0.00016 -0.35838 D49 -0.86293 0.00000 0.00000 0.00007 0.00007 -0.86286 D50 -2.19221 0.00000 0.00000 0.00006 0.00006 -2.19215 D51 1.39418 0.00000 0.00000 0.00006 0.00006 1.39424 D52 0.40645 0.00000 0.00000 0.00008 0.00008 0.40653 D53 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D54 0.04796 0.00000 0.00000 0.00019 0.00019 0.04815 D55 -0.45644 0.00000 0.00000 0.00010 0.00010 -0.45633 D56 -1.78571 0.00000 0.00000 0.00009 0.00009 -1.78562 D57 1.80068 0.00000 0.00000 0.00009 0.00009 1.80077 D58 0.86281 0.00000 0.00000 0.00005 0.00005 0.86286 D59 0.45623 0.00000 0.00000 0.00010 0.00010 0.45633 D60 0.50432 0.00000 0.00000 0.00016 0.00016 0.50448 D61 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D62 -1.32935 0.00000 0.00000 0.00007 0.00007 -1.32929 D63 2.25704 0.00000 0.00000 0.00007 0.00007 2.25710 D64 0.35824 0.00000 0.00000 0.00013 0.00013 0.35838 D65 -0.04833 0.00000 0.00000 0.00018 0.00018 -0.04815 D66 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D67 -0.50464 0.00000 0.00000 0.00016 0.00016 -0.50448 D68 -1.83392 0.00000 0.00000 0.00015 0.00015 -1.83377 D69 1.75247 0.00000 0.00000 0.00015 0.00015 1.75262 D70 -1.39429 0.00000 0.00000 0.00005 0.00005 -1.39424 D71 -1.80087 0.00000 0.00000 0.00010 0.00010 -1.80077 D72 -1.75279 0.00000 0.00000 0.00016 0.00016 -1.75262 D73 -2.25718 0.00000 0.00000 0.00008 0.00008 -2.25710 D74 2.69673 0.00000 0.00000 0.00007 0.00007 2.69679 D75 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D76 2.19210 0.00000 0.00000 0.00005 0.00005 2.19215 D77 1.78552 0.00000 0.00000 0.00010 0.00010 1.78562 D78 1.83361 0.00000 0.00000 0.00016 0.00016 1.83377 D79 1.32921 0.00000 0.00000 0.00008 0.00008 1.32929 D80 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D81 -2.69686 0.00000 0.00000 0.00007 0.00007 -2.69679 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-6.426861D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3819 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3975 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7113 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1008 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R7 R(3,11) 2.1193 -DE/DX = 0.0 ! ! R8 R(3,12) 2.4021 -DE/DX = 0.0 ! ! R9 R(3,13) 2.3909 -DE/DX = 0.0 ! ! R10 R(4,11) 2.3687 -DE/DX = 0.0 ! ! R11 R(5,11) 2.5765 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R14 R(6,14) 2.7113 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R17 R(8,14) 2.1192 -DE/DX = 0.0 ! ! R18 R(8,15) 2.3908 -DE/DX = 0.0 ! ! R19 R(8,16) 2.4022 -DE/DX = 0.0 ! ! R20 R(9,14) 2.5765 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3688 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R23 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R25 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6453 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3931 -DE/DX = 0.0 ! ! A3 A(2,1,11) 122.9431 -DE/DX = 0.0 ! ! A4 A(3,1,6) 121.184 -DE/DX = 0.0 ! ! A5 A(6,1,11) 89.846 -DE/DX = 0.0 ! ! A6 A(1,3,4) 121.2469 -DE/DX = 0.0 ! ! A7 A(1,3,5) 119.999 -DE/DX = 0.0 ! ! A8 A(1,3,12) 89.7065 -DE/DX = 0.0 ! ! A9 A(1,3,13) 126.5622 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.7429 -DE/DX = 0.0 ! ! A11 A(4,3,12) 115.4543 -DE/DX = 0.0 ! ! A12 A(4,3,13) 72.6978 -DE/DX = 0.0 ! ! A13 A(5,3,12) 84.7266 -DE/DX = 0.0 ! ! A14 A(5,3,13) 88.3438 -DE/DX = 0.0 ! ! A15 A(12,3,13) 45.6216 -DE/DX = 0.0 ! ! A16 A(1,6,7) 118.3932 -DE/DX = 0.0 ! ! A17 A(1,6,8) 121.1837 -DE/DX = 0.0 ! ! A18 A(1,6,14) 89.8461 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6454 -DE/DX = 0.0 ! ! A20 A(7,6,14) 122.9417 -DE/DX = 0.0 ! ! A21 A(6,8,9) 119.9992 -DE/DX = 0.0 ! ! A22 A(6,8,10) 121.2469 -DE/DX = 0.0 ! ! A23 A(6,8,15) 126.5621 -DE/DX = 0.0 ! ! A24 A(6,8,16) 89.7007 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7428 -DE/DX = 0.0 ! ! A26 A(9,8,15) 88.3395 -DE/DX = 0.0 ! ! A27 A(9,8,16) 84.7312 -DE/DX = 0.0 ! ! A28 A(10,8,15) 72.7027 -DE/DX = 0.0 ! ! A29 A(10,8,16) 115.4559 -DE/DX = 0.0 ! ! A30 A(15,8,16) 45.6215 -DE/DX = 0.0 ! ! A31 A(1,11,4) 49.9629 -DE/DX = 0.0 ! ! A32 A(1,11,5) 47.9706 -DE/DX = 0.0 ! ! A33 A(1,11,12) 81.175 -DE/DX = 0.0 ! ! A34 A(1,11,13) 120.1889 -DE/DX = 0.0 ! ! A35 A(1,11,14) 90.1525 -DE/DX = 0.0 ! ! A36 A(3,11,14) 109.9422 -DE/DX = 0.0 ! ! A37 A(4,11,5) 43.7486 -DE/DX = 0.0 ! ! A38 A(4,11,12) 117.8616 -DE/DX = 0.0 ! ! A39 A(4,11,13) 73.7448 -DE/DX = 0.0 ! ! A40 A(4,11,14) 98.6437 -DE/DX = 0.0 ! ! A41 A(5,11,12) 76.1641 -DE/DX = 0.0 ! ! A42 A(5,11,13) 79.0492 -DE/DX = 0.0 ! ! A43 A(5,11,14) 134.527 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2784 -DE/DX = 0.0 ! ! A45 A(12,11,14) 120.0094 -DE/DX = 0.0 ! ! A46 A(13,11,14) 119.991 -DE/DX = 0.0 ! ! A47 A(6,14,9) 47.9711 -DE/DX = 0.0 ! ! A48 A(6,14,10) 49.9634 -DE/DX = 0.0 ! ! A49 A(6,14,11) 90.1555 -DE/DX = 0.0 ! ! A50 A(6,14,15) 120.1881 -DE/DX = 0.0 ! ! A51 A(6,14,16) 81.1725 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.941 -DE/DX = 0.0 ! ! A53 A(9,14,10) 43.7486 -DE/DX = 0.0 ! ! A54 A(9,14,11) 134.5264 -DE/DX = 0.0 ! ! A55 A(9,14,15) 79.0431 -DE/DX = 0.0 ! ! A56 A(9,14,16) 76.1711 -DE/DX = 0.0 ! ! A57 A(10,14,11) 98.6376 -DE/DX = 0.0 ! ! A58 A(10,14,15) 73.7472 -DE/DX = 0.0 ! ! A59 A(10,14,16) 117.8661 -DE/DX = 0.0 ! ! A60 A(11,14,15) 119.9912 -DE/DX = 0.0 ! ! A61 A(11,14,16) 120.0093 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2783 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 155.6444 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.6438 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -84.3812 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -113.3883 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -34.6179 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 169.0938 -DE/DX = 0.0 ! ! D7 D(6,1,3,12) 85.3564 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) 56.3493 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -0.0009 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) 169.8614 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 128.0743 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -169.8636 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) -0.0012 -DE/DX = 0.0 ! ! D14 D(3,1,6,14) -41.7883 -DE/DX = 0.0 ! ! D15 D(11,1,6,7) -128.0778 -DE/DX = 0.0 ! ! D16 D(11,1,6,8) 41.7845 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) -0.0026 -DE/DX = 0.0 ! ! D18 D(2,1,11,4) 134.4208 -DE/DX = 0.0 ! ! D19 D(2,1,11,5) 75.2783 -DE/DX = 0.0 ! ! D20 D(2,1,11,12) -4.0101 -DE/DX = 0.0 ! ! D21 D(2,1,11,13) 110.1708 -DE/DX = 0.0 ! ! D22 D(2,1,11,14) -124.3894 -DE/DX = 0.0 ! ! D23 D(6,1,11,4) -101.1848 -DE/DX = 0.0 ! ! D24 D(6,1,11,5) -160.3273 -DE/DX = 0.0 ! ! D25 D(6,1,11,12) 120.3843 -DE/DX = 0.0 ! ! D26 D(6,1,11,13) -125.4348 -DE/DX = 0.0 ! ! D27 D(6,1,11,14) 0.005 -DE/DX = 0.0 ! ! D28 D(1,6,8,9) -169.0947 -DE/DX = 0.0 ! ! D29 D(1,6,8,10) 34.6169 -DE/DX = 0.0 ! ! D30 D(1,6,8,15) -56.357 -DE/DX = 0.0 ! ! D31 D(1,6,8,16) -85.3554 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 0.6426 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -155.6457 -DE/DX = 0.0 ! ! D34 D(7,6,8,15) 113.3803 -DE/DX = 0.0 ! ! D35 D(7,6,8,16) 84.382 -DE/DX = 0.0 ! ! D36 D(1,6,14,9) 160.3261 -DE/DX = 0.0 ! ! D37 D(1,6,14,10) 101.1842 -DE/DX = 0.0 ! ! D38 D(1,6,14,11) 0.005 -DE/DX = 0.0 ! ! D39 D(1,6,14,15) 125.4468 -DE/DX = 0.0 ! ! D40 D(1,6,14,16) -120.3739 -DE/DX = 0.0 ! ! D41 D(7,6,14,9) -75.2799 -DE/DX = 0.0 ! ! D42 D(7,6,14,10) -134.4218 -DE/DX = 0.0 ! ! D43 D(7,6,14,11) 124.399 -DE/DX = 0.0 ! ! D44 D(7,6,14,15) -110.1592 -DE/DX = 0.0 ! ! D45 D(7,6,14,16) 4.0201 -DE/DX = 0.0 ! ! D46 D(1,11,14,6) -0.0026 -DE/DX = 0.0 ! ! D47 D(1,11,14,8) -23.2976 -DE/DX = 0.0 ! ! D48 D(1,11,14,9) -20.5426 -DE/DX = 0.0 ! ! D49 D(1,11,14,10) -49.4423 -DE/DX = 0.0 ! ! D50 D(1,11,14,15) -125.6043 -DE/DX = 0.0 ! ! D51 D(1,11,14,16) 79.8809 -DE/DX = 0.0 ! ! D52 D(3,11,14,6) 23.2879 -DE/DX = 0.0 ! ! D53 D(3,11,14,8) -0.0072 -DE/DX = 0.0 ! ! D54 D(3,11,14,9) 2.7479 -DE/DX = 0.0 ! ! D55 D(3,11,14,10) -26.1519 -DE/DX = 0.0 ! ! D56 D(3,11,14,15) -102.3138 -DE/DX = 0.0 ! ! D57 D(3,11,14,16) 103.1713 -DE/DX = 0.0 ! ! D58 D(4,11,14,6) 49.4353 -DE/DX = 0.0 ! ! D59 D(4,11,14,8) 26.1403 -DE/DX = 0.0 ! ! D60 D(4,11,14,9) 28.8953 -DE/DX = 0.0 ! ! D61 D(4,11,14,10) -0.0044 -DE/DX = 0.0 ! ! D62 D(4,11,14,15) -76.1664 -DE/DX = 0.0 ! ! D63 D(4,11,14,16) 129.3188 -DE/DX = 0.0 ! ! D64 D(5,11,14,6) 20.5258 -DE/DX = 0.0 ! ! D65 D(5,11,14,8) -2.7692 -DE/DX = 0.0 ! ! D66 D(5,11,14,9) -0.0142 -DE/DX = 0.0 ! ! D67 D(5,11,14,10) -28.9139 -DE/DX = 0.0 ! ! D68 D(5,11,14,15) -105.0759 -DE/DX = 0.0 ! ! D69 D(5,11,14,16) 100.4093 -DE/DX = 0.0 ! ! D70 D(12,11,14,6) -79.8872 -DE/DX = 0.0 ! ! D71 D(12,11,14,8) -103.1822 -DE/DX = 0.0 ! ! D72 D(12,11,14,9) -100.4272 -DE/DX = 0.0 ! ! D73 D(12,11,14,10) -129.3269 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 154.5111 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -0.0037 -DE/DX = 0.0 ! ! D76 D(13,11,14,6) 125.5979 -DE/DX = 0.0 ! ! D77 D(13,11,14,8) 102.3029 -DE/DX = 0.0 ! ! D78 D(13,11,14,9) 105.0579 -DE/DX = 0.0 ! ! D79 D(13,11,14,10) 76.1581 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) -0.0038 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) -154.5186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-132|Freq|RAM1|ZDO|C6H10|JM3109|15-Dec-2011|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Requir ed||0,1|C,1.2421497035,-0.6988339102,-0.3169170683|H,1.812717126,-1.22 28136823,-1.1004692708|C,0.3888223077,-1.4142957395,0.5013195644|H,0.1 168668035,-1.0473655937,1.5028699864|H,0.2740985611,-2.4982369291,0.36 1780178|C,1.2422491776,0.6986478711,-0.3169038143|H,1.8129033545,1.222 5629432,-1.1004358712|C,0.389003872,1.4142117336,0.501329924|H,0.27444 41257,2.4981744758,0.361823667|H,0.1169626813,1.0472899362,1.502860656 7|C,-1.4675010233,-0.6913541217,-0.2216529514|H,-1.3333526572,-1.24141 78131,-1.1643328335|H,-1.9947019733,-1.2412024924,0.572205438|C,-1.467 3694863,0.6915556528,-0.2217618049|H,-1.9945178722,1.2416320711,0.5719 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Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 12:17:17 2011.